Gaussian 09 GINC-KIMIK2119 CBGUSER 000162155 EM64L-G09RevD.01 4-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.08259999999996 0 1 AuxInfo=1/0/N:8,9,10,11,12,13,6,7,1,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/rA:27OOOOOCCCCCCCCHHHHHHHHHHHHHH/rB:;;;;s2;s3;s1s6;s1s7;s4s6;s5s7;s2s4;s3s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10491.inp" -scrdir="/scratch/" chk=000162155.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000162155 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 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 8 9 6 12 7 13 10 12 11 13 8 10 14 9 11 15 16 17 18 19 20 21 22 23 24 25 26 27 1.4129 1.4243 1.4295 1.4311 1.4296 1.4312 1.4277 1.4312 1.4276 1.4311 1.5137 1.5097 1.0973 1.5137 1.5095 1.0973 1.0966 1.0961 1.0967 1.0961 1.0931 1.0959 1.0932 1.0959 1.0941 1.0941 1.0941 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 8 6 7 10 11 2 2 2 8 8 10 3 3 3 9 9 11 1 1 1 6 6 16 1 1 1 7 7 18 4 4 4 6 6 20 5 5 5 7 7 22 2 2 2 4 4 24 3 3 3 5 5 26 1 2 3 4 5 6 6 6 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 13 13 13 9 12 13 12 13 8 10 14 10 14 14 9 11 15 11 15 15 6 16 17 16 17 17 7 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 4 24 25 24 25 25 5 26 27 26 27 27 111.8527 104.2228 104.2239 104.3252 104.3223 110.6748 102.8721 106.7626 113.9951 110.8479 111.1846 110.6806 102.8691 106.756 114.0019 110.7932 111.2399 108.6122 108.9032 109.8638 110.1754 110.0812 109.187 109.511 108.5109 109.4806 110.117 110.0311 109.1646 103.0339 110.5271 107.9523 113.3253 112.4363 109.3015 103.0426 110.53 107.9545 113.3244 112.433 109.2931 110.2665 109.5445 109.1182 109.1121 109.5563 109.226 110.2662 109.5446 109.1081 109.1168 109.5572 109.2308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 12 12 12 6 6 6 13 13 13 7 7 7 12 12 12 10 10 10 13 13 13 11 11 11 2 2 2 10 10 10 14 14 14 2 2 2 8 8 8 14 14 14 3 3 3 11 11 11 15 15 15 3 3 3 9 9 9 15 15 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 9 9 9 6 6 6 12 12 12 7 7 7 13 13 13 10 10 10 12 12 12 11 11 11 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 6 16 17 7 18 19 8 10 14 4 24 25 9 11 15 5 26 27 6 20 21 2 24 25 7 22 23 3 26 27 1 16 17 1 16 17 1 16 17 4 20 21 4 20 21 4 20 21 1 18 19 1 18 19 1 18 19 5 22 23 5 22 23 5 22 23 179.998 59.998 -59.5452 -179.9979 59.7747 -59.2804 -153.7847 -31.638 85.4894 13.1709 -106.9247 133.5452 -153.7853 -31.6294 85.556 13.1629 -106.9384 133.5317 -31.0911 -152.4671 88.0394 12.1656 132.5216 -107.945 -31.0935 -152.475 88.0386 12.1695 132.5283 -107.929 -64.9582 54.247 174.7197 179.6624 -61.1323 59.3404 53.3077 172.513 -67.0144 39.6642 159.1215 -76.3039 159.5414 -81.0013 43.5733 -74.2801 45.1771 169.7518 -64.947 54.2949 174.6705 179.6693 -61.0887 59.2869 53.2797 172.5217 -67.1028 39.6608 159.1265 -76.3135 159.5465 -80.9877 43.5723 -74.2977 45.168 169.728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5052 LenP2D= 16956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.34D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00393 0.00584 0.00752 0.00907 0.00935 0.01397 0.01733 0.04346 0.04366 0.04563 0.04603 0.04938 0.05013 0.05503 0.05551 0.05969 0.05979 0.06088 0.06230 0.07380 0.07457 0.08420 0.08575 0.08936 0.10087 0.10200 0.10951 0.10974 0.11066 0.11255 0.11346 0.11498 0.11894 0.11992 0.12514 0.13531 0.13614 0.14811 0.15448 0.19545 0.20424 0.22017 0.22396 0.23929 0.25219 0.25844 0.28650 0.30112 0.30173 0.30994 0.33387 0.33907 0.33983 0.34053 0.34067 0.34116 0.34125 0.34140 0.34297 0.34340 0.34345 0.34355 0.34452 0.35160 0.35401 0.37132 0.37614 0.38435 0.39015 0.39735 0.39878 0.41177 0.42123 0.43527 RFO step: Lambda=-9.40122968D-08. 1 2 0.00082363 0.00000052 0.00000056 0.00000034 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 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 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 2.76264 2.76267 2.81050 2.74943 2.81050 2.74942 2.80346 2.78037 2.80346 2.78040 2.87374 2.95700 2.09470 2.87373 2.95695 2.09471 2.10161 2.10480 2.10161 2.10479 2.08935 2.08749 2.08934 2.08750 2.10367 2.07755 2.10367 2.07755 1.96315 1.80900 1.80896 1.83745 1.83751 1.90661 1.80792 1.90488 1.98696 1.90968 1.94402 1.90660 1.80788 1.90488 1.98701 1.90966 1.94403 1.88137 1.94471 1.91532 1.90454 1.91896 1.89891 1.88134 1.94470 1.91533 1.90455 1.91899 1.89891 1.84431 1.92244 1.86651 1.94513 1.96707 1.91537 1.84430 1.92243 1.86655 1.94518 1.96703 1.91537 1.85108 1.93352 1.90030 1.91662 1.90177 1.95727 1.85110 1.93352 1.90028 1.91660 1.90178 1.95726 3.06715 0.97793 -1.12642 3.06590 0.97670 -1.12764 -2.69017 -0.56684 1.50571 0.71680 -1.36210 2.76089 -2.69058 -0.56721 1.50532 0.71678 -1.36213 2.76089 0.19414 -1.90889 2.29379 -0.56593 1.52406 -2.60903 0.19351 -1.90956 2.29312 -0.56550 1.52449 -2.60861 -1.36972 0.74477 2.82615 2.90228 -1.26642 0.81496 0.71462 2.82911 -1.37269 0.22810 2.31624 -1.80441 2.29668 -1.89837 0.26416 -1.81722 0.27092 2.43345 -1.37005 0.74440 2.82581 2.90197 -1.26676 0.81465 0.71428 2.82874 -1.37304 0.22872 2.31686 -1.80380 2.29729 -1.89775 0.26477 -1.81658 0.27156 2.43408 -0.00002 -0.00003 0.00000 0.00009 0.00000 0.00009 0.00006 -0.00008 0.00006 -0.00008 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00006 -0.00004 0.00010 0.00037 0.00011 0.00036 0.00020 -0.00032 0.00022 -0.00031 -0.00006 -0.00019 -0.00003 -0.00007 -0.00019 -0.00003 0.00001 0.00003 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00004 -0.00034 -0.00036 0.00011 0.00009 0.00006 0.00001 -0.00011 -0.00022 0.00020 0.00004 0.00005 0.00001 -0.00011 -0.00021 0.00021 0.00003 0.00019 0.00002 -0.00002 -0.00013 0.00000 -0.00006 0.00019 0.00002 -0.00003 -0.00013 -0.00001 -0.00005 -0.00009 -0.00011 -0.00008 0.00025 -0.00001 0.00001 -0.00009 -0.00012 -0.00008 0.00025 0.00000 0.00002 0.00007 -0.00024 -0.00018 0.00018 0.00015 0.00003 0.00007 -0.00024 -0.00018 0.00017 0.00014 0.00004 -0.00108 -0.00105 -0.00098 -0.00057 -0.00055 -0.00048 -0.00061 -0.00083 -0.00082 0.00025 0.00012 0.00037 -0.00065 -0.00086 -0.00087 0.00030 0.00018 0.00041 -0.00097 -0.00116 -0.00107 0.00044 0.00029 0.00055 -0.00096 -0.00114 -0.00105 0.00040 0.00025 0.00050 -0.00007 0.00000 -0.00016 0.00001 0.00007 -0.00009 -0.00004 0.00002 -0.00014 0.00120 0.00115 0.00135 0.00117 0.00111 0.00132 0.00130 0.00125 0.00145 0.00002 0.00009 -0.00006 0.00009 0.00016 0.00002 0.00004 0.00011 -0.00003 0.00122 0.00115 0.00137 0.00118 0.00111 0.00133 0.00132 0.00126 0.00147 -0.00003 -0.00006 -0.00005 0.00011 -0.00005 0.00011 0.00008 -0.00012 0.00009 -0.00012 0.00002 -0.00004 0.00003 0.00002 -0.00004 0.00003 0.00000 -0.00004 0.00000 -0.00003 -0.00005 0.00000 -0.00005 0.00000 0.00000 0.00002 0.00000 0.00002 0.00002 0.00004 0.00006 0.00007 0.00008 0.00000 -0.00001 0.00008 0.00003 -0.00007 -0.00003 0.00002 -0.00001 0.00008 0.00002 -0.00007 -0.00002 -0.00019 0.00005 -0.00002 0.00007 0.00004 0.00005 -0.00018 0.00005 -0.00002 0.00007 0.00004 0.00004 -0.00002 -0.00003 0.00002 -0.00005 -0.00002 0.00009 -0.00002 -0.00003 0.00002 -0.00005 -0.00002 0.00009 -0.00001 -0.00006 0.00002 0.00000 0.00003 0.00002 -0.00002 -0.00006 0.00003 0.00000 0.00004 0.00002 -0.00015 -0.00015 -0.00023 0.00009 0.00009 0.00002 -0.00010 -0.00007 -0.00006 -0.00009 -0.00006 -0.00005 -0.00007 -0.00005 -0.00004 -0.00011 -0.00006 -0.00006 -0.00024 -0.00016 -0.00026 0.00024 0.00016 0.00020 -0.00023 -0.00014 -0.00025 0.00024 0.00015 0.00020 -0.00027 -0.00029 -0.00015 -0.00028 -0.00029 -0.00016 -0.00021 -0.00022 -0.00009 0.00020 0.00013 0.00020 0.00022 0.00015 0.00022 0.00012 0.00005 0.00012 -0.00026 -0.00027 -0.00015 -0.00027 -0.00028 -0.00016 -0.00020 -0.00020 -0.00008 0.00018 0.00011 0.00018 0.00020 0.00013 0.00020 0.00010 0.00003 0.00010 -0.00010 -0.00009 0.00005 0.00048 0.00005 0.00047 0.00028 -0.00044 0.00030 -0.00043 -0.00004 -0.00023 -0.00001 -0.00004 -0.00023 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00006 -0.00001 -0.00006 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00030 -0.00030 0.00018 0.00017 0.00006 0.00000 -0.00002 -0.00019 0.00013 0.00001 0.00007 0.00000 -0.00002 -0.00019 0.00014 0.00001 0.00000 0.00007 -0.00004 -0.00006 0.00004 -0.00001 0.00001 0.00007 -0.00005 -0.00005 0.00003 -0.00001 -0.00010 -0.00014 -0.00006 0.00020 -0.00003 0.00010 -0.00011 -0.00014 -0.00006 0.00020 -0.00002 0.00011 0.00006 -0.00030 -0.00016 0.00018 0.00019 0.00005 0.00005 -0.00030 -0.00015 0.00017 0.00018 0.00005 -0.00123 -0.00120 -0.00121 -0.00048 -0.00046 -0.00047 -0.00070 -0.00089 -0.00089 0.00015 0.00007 0.00032 -0.00072 -0.00091 -0.00092 0.00019 0.00012 0.00035 -0.00121 -0.00132 -0.00133 0.00068 0.00045 0.00075 -0.00119 -0.00128 -0.00130 0.00064 0.00040 0.00070 -0.00034 -0.00029 -0.00032 -0.00027 -0.00022 -0.00025 -0.00025 -0.00020 -0.00023 0.00141 0.00128 0.00155 0.00138 0.00126 0.00153 0.00142 0.00130 0.00157 -0.00025 -0.00019 -0.00021 -0.00017 -0.00012 -0.00014 -0.00015 -0.00009 -0.00011 0.00140 0.00127 0.00155 0.00138 0.00125 0.00153 0.00143 0.00129 0.00157 2.76255 2.76258 2.81055 2.74991 2.81055 2.74989 2.80374 2.77994 2.80376 2.77997 2.87370 2.95677 2.09469 2.87369 2.95672 2.09470 2.10162 2.10479 2.10161 2.10479 2.08929 2.08748 2.08928 2.08749 2.10366 2.07754 2.10365 2.07755 1.96313 1.80869 1.80865 1.83763 1.83768 1.90667 1.80792 1.90486 1.98677 1.90981 1.94404 1.90667 1.80788 1.90486 1.98682 1.90980 1.94403 1.88137 1.94478 1.91529 1.90449 1.91899 1.89890 1.88134 1.94477 1.91528 1.90449 1.91902 1.89891 1.84421 1.92230 1.86646 1.94534 1.96704 1.91548 1.84420 1.92228 1.86649 1.94537 1.96700 1.91548 1.85113 1.93322 1.90013 1.91680 1.90195 1.95732 1.85115 1.93322 1.90013 1.91677 1.90196 1.95731 3.06592 0.97672 -1.12762 3.06542 0.97623 -1.12811 -2.69087 -0.56773 1.50482 0.71696 -1.36204 2.76121 -2.69130 -0.56812 1.50440 0.71697 -1.36201 2.76124 0.19292 -1.91021 2.29246 -0.56525 1.52451 -2.60828 0.19232 -1.91084 2.29182 -0.56486 1.52490 -2.60791 -1.37006 0.74448 2.82583 2.90201 -1.26664 0.81472 0.71437 2.82891 -1.37292 0.22951 2.31752 -1.80286 2.29806 -1.89711 0.26570 -1.81580 0.27222 2.43502 -1.37030 0.74421 2.82560 2.90179 -1.26688 0.81451 0.71413 2.82864 -1.37315 0.23012 2.31813 -1.80226 2.29867 -1.89650 0.26629 -1.81516 0.27285 2.43565 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000017 0.002638 0.000824 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.350323e-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 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 8 9 6 12 7 13 10 12 11 13 8 10 14 9 11 15 16 17 18 19 20 21 22 23 24 25 26 27 1.4619 1.4619 1.4873 1.4549 1.4873 1.4549 1.4835 1.4713 1.4835 1.4713 1.5207 1.5648 1.1085 1.5207 1.5648 1.1085 1.1121 1.1138 1.1121 1.1138 1.1056 1.1047 1.1056 1.1047 1.1132 1.0994 1.1132 1.0994 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 8 6 7 10 11 2 2 2 8 8 10 3 3 3 9 9 11 1 1 1 6 6 16 1 1 1 7 7 18 4 4 4 6 6 20 5 5 5 7 7 22 2 2 2 4 4 24 3 3 3 5 5 26 1 2 3 4 5 6 6 6 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 13 13 13 9 12 13 12 13 8 10 14 10 14 14 9 11 15 11 15 15 6 16 17 16 17 17 7 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 4 24 25 24 25 25 5 26 27 26 27 27 112.48 103.6478 103.6456 105.278 105.2816 109.2407 103.5864 109.1415 113.8444 109.4164 111.3844 109.2404 103.5841 109.1416 113.8473 109.4156 111.3846 107.7946 111.4237 109.74 109.1224 109.948 108.7995 107.7927 111.4229 109.7402 109.1225 109.9502 108.7998 105.6711 110.1479 106.9433 111.448 112.7051 109.7429 105.6708 110.1469 106.9452 111.4504 112.7024 109.7426 106.0588 110.7825 108.879 109.814 108.9632 112.1432 106.0603 110.7825 108.8782 109.8133 108.964 112.1426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 12 12 12 6 6 6 13 13 13 7 7 7 12 12 12 10 10 10 13 13 13 11 11 11 2 2 2 10 10 10 14 14 14 2 2 2 8 8 8 14 14 14 3 3 3 11 11 11 15 15 15 3 3 3 9 9 9 15 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 8 8 8 9 9 9 6 6 6 12 12 12 7 7 7 13 13 13 10 10 10 12 12 12 11 11 11 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 6 16 17 7 18 19 8 10 14 4 24 25 9 11 15 5 26 27 6 20 21 2 24 25 7 22 23 3 26 27 1 16 17 1 16 17 1 16 17 4 20 21 4 20 21 4 20 21 1 18 19 1 18 19 1 18 19 5 22 23 5 22 23 5 22 175.735 56.031 -64.5389 175.663 55.9605 -64.6093 -154.1354 -32.4773 86.2706 41.0698 -78.0428 158.1875 -154.1587 -32.4986 86.2484 41.0683 -78.0442 158.1873 11.1232 -109.3715 131.4246 -32.4251 87.3224 -149.4864 11.087 -109.4098 131.3861 -32.401 87.347 -149.4625 -78.4793 42.6721 161.9264 166.2882 -72.5604 46.6939 40.9448 162.0962 -78.6495 13.0692 132.711 -103.3852 131.5899 -108.7684 15.1355 -104.1192 15.5225 139.4264 -78.4983 42.6511 161.9071 166.2706 -72.5801 46.676 40.9253 162.0747 -78.6693 13.1048 132.7464 -103.3504 131.6251 -108.7333 15.17 -104.0825 15.5591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.08259999999996 AuxInfo=1/0/N:8,9,10,11,12,13,6,7,1,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/rA:27OOOOOCCCCCCCCHHHHHHHHHHHHHH/rB:;;;;s2;s3;s1s6;s1s7;s4s6;s5s7;s2s4;s3s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.857115 0.000000 2.879584 5.466950 0.000000 4.649324 2.348477 7.290646 0.000000 4.672089 7.288911 2.348468 9.293949 0.000000 2.377508 1.429518 5.044616 2.299889 7.029320 0.000000 2.400065 5.040963 1.429556 7.028467 2.299906 4.772192 0.000000 1.412892 2.421275 4.173781 3.666015 5.932444 1.513652 3.678125 0.000000 1.424348 4.164044 2.421447 5.927668 3.666143 3.672125 1.513719 2.350146 0.000000 3.746622 2.298719 6.449095 1.427680 8.398880 1.509654 6.136402 2.535488 4.882344 0.000000 3.766297 6.443422 2.298617 8.396012 1.427630 6.133485 1.509550 4.883254 2.535555 7.409328 0.000000 4.229854 1.431142 6.807677 1.431166 8.700398 2.257651 6.460964 3.580076 5.552443 2.257788 7.870659 0.000000 4.253137 6.808746 1.431168 8.702699 1.431134 6.464938 2.257717 5.561061 3.580252 7.876239 2.257678 8.159202 0.000000 2.598098 2.037733 4.797231 2.678622 6.977305 1.097290 4.840879 2.162727 3.948945 2.163412 6.261989 2.683118 6.206678 0.000000 2.620567 4.795864 2.037688 6.977766 2.679553 4.843313 1.097301 3.957852 2.162108 6.266505 2.164018 6.204182 2.683735 4.942345 0.000000 2.050083 2.642574 4.785249 3.903639 6.221500 2.153783 3.984848 1.096645 2.595154 2.805339 5.025403 3.744502 6.087097 3.068150 4.177136 0.000000 2.061558 3.365272 4.324009 4.110669 6.096049 2.152158 3.998383 1.096066 2.605833 2.789878 5.040249 4.348191 5.685303 2.547059 4.529097 1.787196 0.000000 2.055081 4.774623 2.642220 6.215767 3.902666 3.976724 2.153137 2.590554 1.096688 5.022773 2.804248 6.077859 3.743823 4.166215 3.067250 2.957474 2.361025 0.000000 2.066735 4.312289 3.364972 6.090185 4.109728 3.990261 2.151584 2.601124 1.096066 5.037600 2.788817 5.675459 4.347584 4.519021 2.546204 2.360907 2.964518 1.786982 0.000000 4.228596 3.267318 6.715216 2.080278 8.743221 2.186479 6.558234 3.004821 5.277014 1.093091 7.781432 3.189959 8.139513 2.465231 6.835390 3.438858 2.858355 5.198058 5.542540 0.000000 4.045790 2.710316 6.865848 2.050292 8.616902 2.177803 6.343420 2.716201 4.985541 1.095879 7.500118 2.720907 8.266112 3.084716 6.475982 2.550553 2.979583 5.140799 4.906535 1.785413 0.000000 4.246630 6.708523 3.267339 8.739494 2.080347 6.554236 2.186453 5.276252 3.004828 7.780336 1.093192 8.133086 3.190002 6.830121 2.466013 5.198867 5.543387 3.437775 2.857108 8.252547 7.741498 0.000000 4.061534 6.857534 2.710264 8.611729 2.050308 6.337374 2.177703 4.982336 2.716235 7.497365 1.095920 8.258323 2.720844 6.468448 3.085125 5.139413 4.905097 2.549272 2.978442 7.739954 7.555816 1.785436 0.000000 4.723117 2.071907 7.019001 2.066538 8.989097 2.903542 6.838979 4.301846 6.110643 3.083183 8.307015 1.094076 8.325281 2.942961 6.506054 4.629614 5.055505 6.662247 6.361723 3.842699 3.728836 8.629915 8.760726 0.000000 4.867348 2.066620 7.513935 2.072099 9.239135 3.089532 7.000151 4.194955 6.082484 2.912133 8.346067 1.094110 8.829294 3.698809 6.657373 4.084582 5.024842 6.685891 6.023408 3.910751 2.998629 8.475525 8.774724 1.783939 0.000000 4.747581 7.023754 2.071938 8.994217 2.066576 6.846507 2.903725 6.122693 4.302097 8.315438 3.083170 8.328412 1.094085 6.512417 2.943757 6.674513 6.374473 4.629112 5.055111 8.638953 8.771052 3.842876 3.728841 8.368283 8.991148 0.000000 4.888232 7.514116 2.066536 9.240619 2.072104 7.002948 3.089452 6.089361 4.194942 8.350550 2.911929 8.828608 1.094137 6.658842 3.699266 6.693322 6.031570 4.083660 5.024032 8.480922 8.781297 3.910705 2.998385 8.987578 9.568063 1.784021 0.000000 2.9075884 0.2534391 0.2483968 -9.98356 -9.98306 -9.95825 -9.95725 -9.95297 -9.95293 -9.95213 -9.95207 -1.02230 -1.02153 -0.96859 -0.92703 -0.92507 -0.74559 -0.72460 -0.66195 -0.61457 -0.58468 -0.58346 -0.55392 -0.55005 -0.49197 -0.48095 -0.46610 -0.46340 -0.44210 -0.43556 -0.43337 -0.41371 -0.39596 -0.39383 -0.38632 -0.38389 -0.36462 -0.36138 -0.34564 -0.31246 -0.29681 -0.29024 -0.28947 -0.27553 -0.22889 -0.22759 -0.21097 -0.20410 -0.20352 0.04473 0.05595 0.05803 0.07703 0.08387 0.08733 0.08870 0.11598 0.11979 0.12169 0.12208 0.13253 0.13917 0.14289 0.14580 0.15609 0.16517 0.17402 0.17603 0.18159 0.18931 0.19518 0.20323 0.21061 0.21450 0.22753 0.23538 0.25730 0.25845 0.28070 0.28339 0.28611 0.29284 0.30817 0.31020 0.32209 0.34494 0.34976 0.36061 0.36828 0.37878 0.38504 0.38764 0.40295 0.41426 0.44161 0.44444 0.45511 0.46686 0.47121 0.51490 0.52085 0.58400 0.66986 0.71651 0.72715 0.73836 0.77112 0.80648 0.82399 0.84430 0.85292 0.87306 0.89914 0.89966 0.91368 0.92628 0.93448 0.94905 0.95229 0.97574 0.98418 1.01277 1.01934 1.03569 1.06935 1.07107 1.07989 1.11598 1.12150 1.12207 1.16302 1.18945 1.20476 1.23380 1.23675 1.23886 1.28594 1.37273 1.67951 1.68042 1.78529 1.80149 1.82068 22.44410 22.47584 22.49494 22.49834 22.55976 22.58112 22.59460 22.63046 41.51164 41.51260 41.55269 41.55376 41.56213 1 2 3 4 5 6 7 8 9 10 11 12 13 14 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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-365.9868 -243.7850 -1.2100 232.4492 0.1717 -0.0154 -11.5035 -0.0386 -756.2913 -780.4958 -100.1223 0.0721 0.8276 0.0702 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 0 176.08259999999996 AuxInfo=1/0/N:8,9,10,11,12,13,6,7,1,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/rA:27OOOOOCCCCCCCCHHHHHHHHHHHHHH/rB:;;;;s2;s3;s1s6;s1s7;s4s6;s5s7;s2s4;s3s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.027932 0.000000 3.028107 5.948973 0.000000 4.773021 2.337927 7.667397 0.000000 4.773176 7.668044 2.337960 9.540998 0.000000 2.410114 1.487253 5.238838 2.429704 7.166573 0.000000 2.410091 5.239498 1.487251 7.166673 2.429677 4.813215 0.000000 1.461928 2.452575 4.293859 3.642835 6.004717 1.520718 3.741717 0.000000 1.461942 4.294347 2.452565 6.004676 3.643089 3.741796 1.520713 2.430825 0.000000 3.823249 2.398714 6.561065 1.483526 8.500119 1.564777 6.219694 2.585541 5.005188 0.000000 3.823202 6.562068 2.398654 8.500441 1.483525 6.219870 1.564752 5.005249 2.585559 7.568340 0.000000 4.383316 1.454934 7.254353 1.471310 9.077144 2.312983 6.651028 3.626351 5.696614 2.348598 8.006087 0.000000 4.383363 7.254441 1.454933 9.076577 1.471323 6.650388 2.312946 5.696214 3.626415 8.005122 2.348663 8.583337 0.000000 2.507782 2.126442 4.906996 3.072499 7.024300 1.108466 4.736619 2.159170 3.936978 2.223085 6.252122 2.777890 6.296664 0.000000 2.507603 4.907929 2.126445 7.024843 3.072180 4.736889 1.108470 3.937049 2.159158 6.252311 2.223068 6.297704 2.777650 4.582893 0.000000 2.135830 2.558800 4.935631 3.713923 6.319907 2.158112 4.107859 1.112123 2.687892 2.930764 5.143868 3.729452 6.250119 3.060385 4.304646 0.000000 2.116070 3.402817 4.344315 4.065205 6.091799 2.170001 4.072427 1.113815 2.729904 2.739800 5.257012 4.373016 5.764615 2.628221 4.506564 1.809907 0.000000 2.135831 4.935473 2.558647 6.319014 3.714529 4.107218 2.158108 2.687352 1.112122 5.142955 2.930963 6.249741 3.729618 4.303862 3.060337 3.001907 2.513402 0.000000 2.116080 4.345669 3.402776 6.092559 4.065339 4.073273 2.170020 2.730483 1.113809 5.257789 2.739749 5.765867 4.373039 4.507178 2.628376 2.514649 3.181097 1.809904 0.000000 4.351410 3.246866 6.788978 2.133829 8.874244 2.221753 6.681737 3.254352 5.561105 1.105635 8.090568 3.023389 8.235791 2.389504 6.746705 3.826199 3.153267 5.583591 5.984222 0.000000 4.076223 3.047701 6.783158 2.091954 8.566109 2.236779 6.379594 2.650929 5.012096 1.104654 7.592815 3.150489 8.222191 3.072340 6.564027 2.715190 2.563257 4.995845 5.139866 1.807714 0.000000 4.351106 6.790174 3.247038 8.874829 2.133811 6.682058 2.221757 5.561113 3.254136 8.090779 1.105631 8.237060 3.023744 6.746721 2.389600 5.584409 5.983439 3.826181 3.152882 8.694001 8.158602 0.000000 4.076282 6.784384 3.047333 8.566514 2.091983 6.379907 2.236727 5.012288 2.651003 7.592924 1.104660 8.223301 3.150327 6.563926 3.072445 4.996956 5.139154 2.715354 2.563373 8.158498 7.456247 1.807712 0.000000 4.737177 2.122608 7.378017 2.124710 9.334021 2.718908 6.937635 4.180330 6.149142 2.832054 8.379353 1.113217 8.679844 2.736327 6.503203 4.517773 4.870690 6.712312 6.375751 3.145786 3.827363 8.620461 8.712522 0.000000 5.111993 2.088211 8.020320 2.103495 9.692732 3.261124 7.267464 4.390948 6.325720 3.258668 8.528713 1.099391 9.298840 3.812706 6.845924 4.260185 5.212272 6.955892 6.228111 4.010286 3.867921 8.643837 8.725470 1.835896 0.000000 4.736936 7.377980 2.122605 9.333433 2.124708 6.936848 2.718879 6.148589 4.180284 8.378299 2.832338 8.679791 1.113214 6.501974 2.736029 6.712595 6.374383 4.517806 4.870712 8.619022 8.711387 3.146519 3.827494 8.690658 9.348309 0.000000 5.112198 8.020208 2.088201 9.691867 2.103518 7.266640 3.261090 6.325257 4.391052 8.527450 3.258631 9.298564 1.099393 6.844705 3.812510 6.956150 6.226771 4.260368 5.212285 8.642247 8.724008 4.010540 3.867558 9.348055 10.083015 1.835889 0.000000 2.9191708 0.2372261 0.2354059 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= 153 153 153 153 153 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5010 LenP2D= 16741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.81D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 153 153 153 153 153 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -688.272691323193 -688.305975886071 -0.033284562878 -688.409574886118 -0.103599000047 -688.414777607004 -0.005202720885 -688.417871287591 -0.003093680587 -688.417968443108 -0.000097155517 -688.417976107538 -0.000007664429 -688.418147601586 -0.000171494049 -688.418147688467 -0.000000086880 -688.418147728772 -0.000000040305 -688.418147752483 -0.000000023711 -688.418147752926 -0.000000000442 -688.418147752967 -0.000000000041 -688.418147752968 -0.000000000001 -688.418147753 14 6.866450101318e+02 -3.296970648515e+03 1.080461188447e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001109. IVT= 95708 IEndB= 95708 NGot= 2818572288 MDV= 2739580940 LenX= 2739580940 LenY= 2739555535 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.02125203e-02 1.27755074e+00 -3.75521234e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007312516 -0.030618154 -0.001182238 0.007818817 -0.001864610 -0.025903422 -0.007766131 -0.001902199 0.025887418 -0.021795597 -0.008964702 0.014402036 0.021648305 -0.008858086 -0.014444770 0.023336179 0.009799582 0.016318079 -0.025551710 0.008462794 -0.015993850 -0.012675510 0.000024568 -0.001754146 0.007772281 -0.001552006 0.002684366 0.001064280 0.023529027 0.012823409 -0.001129533 0.023843218 -0.012988962 -0.017638935 -0.027432652 -0.024015065 0.017739784 -0.027455666 0.024168111 0.003882638 0.000308269 0.011545860 -0.003633691 0.000196199 -0.011618695 -0.006547826 0.008671775 -0.007511415 -0.002021548 0.008739342 0.009888131 0.006340191 0.008404162 0.007419055 0.001871040 0.008421733 -0.009749318 -0.003608547 -0.000430281 0.005540080 0.005461147 0.011055545 -0.004520353 0.003602185 -0.000448843 -0.005468230 -0.005508762 0.011016283 0.004500693 -0.004293354 -0.008224976 0.004851736 -0.000708133 0.001733355 -0.010309234 0.004328902 -0.008185714 -0.004841541 0.000701014 0.001732037 0.010272267 0.030618154 0.012524598 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -688.444452270256 -688.444473015037 -0.000020744781 -688.444472680624 0.000000334413 -688.444473171440 -0.000000490817 -688.444473179518 -0.000000008077 -688.444473181996 -0.000000002479 -688.444473182062 -0.000000000066 -688.444473182072 -0.000000000010 -688.444473182 8 6.854240500781e+02 -3.255367107896e+03 1.060613212531e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001109. IVT= 95708 IEndB= 95708 NGot= 2818572288 MDV= 2739580940 LenX= 2739580940 LenY= 2739555535 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.776999 -18.776990 -18.773133 -18.773126 -18.771561 -9.990277 -9.990274 -9.965968 -9.965961 -9.957593 -9.957582 -9.957078 -9.957075 -0.991231 -0.990647 -0.945760 -0.902626 -0.901272 -0.737703 -0.714711 -0.650365 -0.609014 -0.581860 -0.578767 -0.550092 -0.545058 -0.476209 -0.458720 -0.450799 -0.445905 -0.441849 -0.433634 -0.418006 -0.409250 -0.404281 -0.395144 -0.379287 -0.372010 -0.359750 -0.345439 -0.344791 -0.306557 -0.295853 -0.285631 -0.284762 -0.280942 -0.227860 -0.224953 -0.215387 -0.215099 -0.211633 0.031249 0.033561 0.037797 0.051783 0.058681 0.076985 0.091911 0.101541 0.104536 0.112425 0.117081 0.127528 0.127691 0.135917 0.138865 0.140262 0.142420 0.150390 0.162632 0.165765 0.174770 0.185546 0.195314 0.195334 0.206005 0.224609 0.236176 0.258319 0.259759 0.275472 0.281936 0.283797 0.292542 0.295046 0.297749 0.301681 0.315361 0.328652 0.342958 0.351522 0.366185 0.368852 0.389988 0.392645 0.410438 0.411672 0.423289 0.430274 0.450692 0.464510 0.488648 0.499222 0.587472 0.693584 0.731022 0.746477 0.758466 0.785983 0.822319 0.833050 0.836158 0.844310 0.883204 0.886290 0.892704 0.901878 0.904411 0.914297 0.918557 0.950049 0.951011 0.977755 0.996505 1.006779 1.025247 1.051066 1.051105 1.064652 1.086827 1.097315 1.122543 1.152169 1.157814 1.181995 1.208870 1.228592 1.269171 1.309481 1.348273 1.707932 1.722907 1.750101 1.762092 1.789891 22.425250 22.439193 22.475714 22.496139 22.538223 22.554633 22.586154 22.626117 41.509956 41.511884 41.522695 41.526918 41.541432 29.117222 29.117234 29.117746 29.117747 29.117455 15.959911 15.959953 15.957877 15.958642 15.957360 15.958435 15.958576 15.958692 2.265192 2.270952 2.472508 2.770947 2.792821 1.580581 1.648001 1.685544 1.768891 1.768196 1.770265 1.479769 1.654209 1.366503 1.206132 1.250862 1.474775 1.239344 1.439831 1.738648 1.511804 1.441628 1.539671 1.359246 1.425211 1.518135 1.398868 1.522498 2.021579 2.027213 2.363686 2.355682 2.141249 2.196257 2.309916 2.228464 2.192761 2.257338 2.150416 1.987392 1.687040 1.911250 1.881643 1.543032 1.538961 1.901343 1.634960 1.657051 1.373577 1.418931 1.619913 1.396927 1.542347 1.683993 1.512792 1.708760 1.252821 1.667223 1.554443 1.530763 1.669375 1.670602 1.628257 1.884515 1.723850 1.313295 1.681103 1.676265 1.932962 1.435490 1.604704 1.874950 2.163435 2.072122 2.043417 2.015733 2.222261 2.085494 2.127737 1.674645 1.976080 1.684422 1.653085 1.600736 2.154371 1.570376 2.314146 2.154793 2.057801 1.660041 2.218803 2.388386 2.684701 2.638687 2.613014 2.680586 2.724693 2.776203 2.825464 2.873673 2.798320 2.730817 2.837045 2.847935 2.714140 2.924702 2.919594 2.833143 2.919818 2.898495 2.725648 2.962136 2.773084 2.686409 2.711885 2.729292 2.615117 2.728419 2.696216 2.876114 2.851621 2.832339 2.868954 2.686977 3.007099 3.186810 2.883113 5.173264 5.071809 5.191123 5.127883 5.053279 57.396377 57.391442 57.404815 57.415769 57.396000 57.396650 57.376496 57.380093 105.851009 105.849760 105.848071 105.843639 105.842925 6.854240500781D+02 PT2259.400S Mon Sep 4 12:31:34 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O C C C C C C C C H H H H H H H H H H H H H H -0.220943 -0.249887 -0.250181 -0.246517 -0.246152 -0.070684 -0.070007 -0.274442 -0.271431 -0.345366 -0.344644 -0.205386 -0.205391 0.247369 0.247213 0.193755 0.182539 0.194482 0.183297 0.236525 0.200047 0.236779 0.200180 0.222947 0.216265 0.223156 0.216478 0.00000 -9.99028 -9.99027 -9.96597 -9.96596 -9.95759 -9.95758 -9.95708 -9.95708 -0.99123 -0.99065 -0.94576 -0.90263 -0.90127 -0.73770 -0.71471 -0.65037 -0.60901 -0.58186 -0.57877 -0.55009 -0.54506 -0.47621 -0.45872 -0.45080 -0.44591 -0.44185 -0.43363 -0.41801 -0.40925 -0.40428 -0.39514 -0.37929 -0.37201 -0.35975 -0.34544 -0.34479 -0.30656 -0.29585 -0.28563 -0.28476 -0.28094 -0.22786 -0.22495 -0.21539 -0.21510 -0.21163 0.03125 0.03356 0.03780 0.05178 0.05868 0.07699 0.09191 0.10154 0.10454 0.11243 0.11708 0.12753 0.12769 0.13592 0.13886 0.14026 0.14242 0.15039 0.16263 0.16577 0.17477 0.18555 0.19531 0.19533 0.20601 0.22461 0.23618 0.25832 0.25976 0.27547 0.28194 0.28380 0.29254 0.29505 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0.42848 -0.54657 -1.01825 -0.76848 0.36662 1.14695 0.21088 -0.98800 -0.23280 0.28829 0.13588 0.32352 -0.29101 0.10459 0.43590 -0.09045 0.08608 -1.58430 1.62464 0.62496 -1.16139 -1.08605 -0.17782 -0.20592 -0.88721 0.41511 -0.18677 0.78574 -0.02489 -0.20699 -0.05708 0.01609 0.26202 -0.07063 0.06383 -0.01341 -0.00741 0.02747 0.02395 0.01798 -0.03356 -0.01665 0.01711 -0.01420 -0.01677 0.01864 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.13239 0.85935 0.94555 0.91965 0.94471 1.11242 1.35400 0.15986 0.37048 0.45917 1.13247 0.85925 0.95393 0.91863 1.02343 1.30774 1.06231 0.23305 0.45182 0.31784 1.13247 0.85925 0.95393 0.91863 1.02329 1.30782 1.06238 0.23297 0.45192 0.31785 1.13246 0.85929 0.95478 0.89901 1.11942 1.16452 1.10966 0.39295 0.33056 0.29296 1.13246 0.85929 0.95478 0.89901 1.11948 1.16419 1.10994 0.39299 0.33035 0.29317 1.17446 0.81400 0.74864 0.55051 0.89773 0.91441 0.73650 0.03624 0.14024 0.04104 1.17446 0.81400 0.74864 0.55052 0.89772 0.91434 0.73660 0.03619 0.14019 0.04110 1.17439 0.81414 0.74652 0.62043 0.77271 0.86507 0.95882 0.02672 0.12168 0.18956 1.17439 0.81414 0.74652 0.62045 0.77285 0.86483 0.95893 0.02671 0.12163 0.18962 1.17442 0.81420 0.74661 0.61419 0.76916 0.94483 0.87119 0.08070 0.17160 0.14348 1.17442 0.81420 0.74661 0.61417 0.76917 0.94475 0.87127 0.08074 0.17144 0.14357 1.17458 0.81415 0.77572 0.56536 0.72398 0.86208 0.92578 0.06832 0.11136 0.17031 1.17458 0.81415 0.77572 0.56537 0.72394 0.86192 0.92595 0.06827 0.11132 0.17040 0.51272 0.24374 0.51272 0.24373 0.50931 0.28239 0.51235 0.29431 0.50931 0.28241 0.51235 0.29428 0.51485 0.27129 0.51531 0.26589 0.51485 0.27128 0.51531 0.26591 0.51568 0.28632 0.51692 0.24821 0.51568 0.28631 0.51692 0.24822 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 O O O O O C C C C C C C C H H H H H H H H H H H H H H -0.257581 -0.260478 -0.260503 -0.255609 -0.255639 -0.053778 -0.053751 -0.290046 -0.290065 -0.330390 -0.330341 -0.191631 -0.191627 0.243538 0.243548 0.208300 0.193341 0.208287 0.193371 0.213860 0.218799 0.213869 0.218775 0.197998 0.234876 0.198011 0.234865 0.00000 -1.14827719e-04 2.60245313e-01 5.63255695e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0003 0.6615 0.0014 0.6615 -92.6893 -71.8642 -74.8847 -0.0059 -5.6097 -0.0055 -12.8765 7.9485 4.9280 -0.0059 -5.6097 -0.0055 -0.0048 -24.9820 0.0515 -0.0625 -65.0534 -0.0090 -0.0116 -8.6571 0.0030 -12.1509 -5988.6159 -297.3458 -320.3885 -1.9758 22.4111 -1.2863 -0.0290 -81.6077 -0.0272 -832.1201 -784.5452 -105.4719 0.0190 -35.7664 -0.4127 0 -688.4444732 6.817E-9 4.141E-5 -9.5733985,5.9095419,3.6638567,-0.0043977,-4.1706877,-0.0041169 C01 [X(C8H14O5)] -0.0001148 0.2602453 0.0005633 @ 0.000003527 0.000016867 0.000007301 0.000102598 0.000021690 -0.000019131 -0.000099788 0.000021108 0.000018945 0.000002885 -0.000079896 -0.000084657 0.000000027 -0.000079041 0.000085808 -0.000013620 -0.000017838 -0.000013054 0.000013711 -0.000018372 0.000010093 0.000003378 0.000007553 -0.000005349 -0.000008471 0.000004363 -0.000001075 0.000067034 0.000032074 0.000072016 -0.000070239 0.000033847 -0.000073852 -0.000163674 0.000040853 0.000061166 0.000160683 0.000038924 -0.000057908 -0.000004950 0.000002473 -0.000001847 0.000005331 0.000002596 0.000001597 0.000001299 -0.000001196 0.000004073 0.000000973 -0.000006286 -0.000002348 0.000000736 -0.000002063 -0.000003111 -0.000002053 -0.000004296 0.000002076 -0.000006704 -0.000001750 -0.000017404 -0.000001740 -0.000008862 -0.000014993 0.000006459 -0.000002579 0.000017336 0.000001988 -0.000009177 0.000014611 0.000017942 0.000004052 -0.000001069 0.000015346 0.000000475 -0.000001314 -0.000017768 0.000004219 0.000000684 -0.000014908 0.000000262 0.000001408 176.08259999999996 AuxInfo=1/0/N:8,9,10,11,12,13,6,7,1,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/rA:27OOOOOCCCCCCCCHHHHHHHHHHHHHH/rB:;;;;s2;s3;s1s6;s1s7;s4s6;s5s7;s2s4;s3s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000162155 EM64L-G09RevD.01 4-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H14O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.08259999999996 0 1 AuxInfo=1/0/N:8,9,10,11,12,13,6,7,1,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/rA:27OOOOOCCCCCCCCHHHHHHHHHHHHHH/rB:;;;;s2;s3;s1s6;s1s7;s4s6;s5s7;s2s4;s3s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7900.inp" -scrdir="/scratch/" chk=000162155-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000162155 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 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000172 0.000049 0.022935 0.008100 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.965805e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 820.8854008676 158 368 158 51 51 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 27 27 27 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 0 176.08259999999996 AuxInfo=1/0/N:8,9,10,11,12,13,6,7,1,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/rA:27OOOOOCCCCCCCCHHHHHHHHHHHHHH/rB:;;;;s2;s3;s1s6;s1s7;s4s6;s5s7;s2s4;s3s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.027933 0.000000 3.028107 5.948974 0.000000 4.773022 2.337927 7.667397 0.000000 4.773176 7.668045 2.337959 9.540998 0.000000 2.410113 1.487253 5.238839 2.429704 7.166573 0.000000 2.410092 5.239499 1.487250 7.166674 2.429677 4.813215 0.000000 1.461927 2.452576 4.293859 3.642836 6.004716 1.520718 3.741717 0.000000 1.461941 4.294347 2.452565 6.004676 3.643089 3.741795 1.520713 2.430824 0.000000 3.823249 2.398715 6.561065 1.483526 8.500118 1.564777 6.219694 2.585541 5.005188 0.000000 3.823202 6.562069 2.398653 8.500441 1.483524 6.219870 1.564752 5.005249 2.585560 7.568340 0.000000 4.383316 1.454933 7.254353 1.471311 9.077144 2.312983 6.651028 3.626351 5.696614 2.348598 8.006087 0.000000 4.383363 7.254442 1.454932 9.076578 1.471323 6.650388 2.312945 5.696214 3.626415 8.005122 2.348663 8.583337 0.000000 2.507782 2.126442 4.906997 3.072498 7.024300 1.108466 4.736620 2.159170 3.936978 2.223084 6.252122 2.777890 6.296664 0.000000 2.507603 4.907929 2.126445 7.024843 3.072180 4.736888 1.108470 3.937048 2.159158 6.252311 2.223068 6.297704 2.777650 4.582893 0.000000 2.135829 2.558801 4.935631 3.713923 6.319907 2.158111 4.107859 1.112123 2.687892 2.930764 5.143868 3.729452 6.250119 3.060385 4.304646 0.000000 2.116069 3.402817 4.344316 4.065205 6.091799 2.170000 4.072427 1.113815 2.729903 2.739799 5.257012 4.373015 5.764615 2.628221 4.506563 1.809906 0.000000 2.135830 4.935473 2.558648 6.319014 3.714529 4.107218 2.158109 2.687352 1.112122 5.142954 2.930963 6.249741 3.729618 4.303862 3.060337 3.001907 2.513402 0.000000 2.116080 4.345669 3.402776 6.092559 4.065339 4.073273 2.170020 2.730483 1.113810 5.257789 2.739750 5.765866 4.373039 4.507178 2.628376 2.514648 3.181097 1.809904 0.000000 4.351410 3.246865 6.788979 2.133828 8.874244 2.221753 6.681738 3.254353 5.561105 1.105635 8.090568 3.023389 8.235791 2.389504 6.746705 3.826199 3.153267 5.583591 5.984222 0.000000 4.076223 3.047701 6.783159 2.091954 8.566108 2.236778 6.379594 2.650930 5.012096 1.104654 7.592816 3.150489 8.222191 3.072340 6.564027 2.715190 2.563256 4.995844 5.139866 1.807714 0.000000 4.351106 6.790174 3.247037 8.874829 2.133811 6.682057 2.221756 5.561112 3.254136 8.090779 1.105631 8.237060 3.023744 6.746721 2.389600 5.584409 5.983439 3.826181 3.152882 8.694001 8.158602 0.000000 4.076282 6.784385 3.047333 8.566514 2.091983 6.379907 2.236727 5.012288 2.651004 7.592924 1.104660 8.223301 3.150327 6.563926 3.072445 4.996956 5.139154 2.715354 2.563373 8.158498 7.456247 1.807712 0.000000 4.737178 2.122608 7.378018 2.124710 9.334021 2.718909 6.937636 4.180331 6.149142 2.832055 8.379354 1.113217 8.679845 2.736327 6.503203 4.517774 4.870690 6.712312 6.375751 3.145785 3.827364 8.620461 8.712523 0.000000 5.111992 2.088210 8.020319 2.103495 9.692731 3.261123 7.267464 4.390947 6.325719 3.258668 8.528713 1.099391 9.298839 3.812705 6.845923 4.260184 5.212271 6.955891 6.228110 4.010285 3.867920 8.643836 8.725470 1.835896 0.000000 4.736936 7.377980 2.122604 9.333432 2.124709 6.936848 2.718879 6.148588 4.180284 8.378298 2.832338 8.679791 1.113214 6.501974 2.736029 6.712594 6.374382 4.517806 4.870712 8.619022 8.711387 3.146519 3.827493 8.690658 9.348308 0.000000 5.112197 8.020208 2.088200 9.691867 2.103518 7.266639 3.261089 6.325257 4.391052 8.527450 3.258631 9.298564 1.099393 6.844705 3.812510 6.956150 6.226771 4.260368 5.212286 8.642248 8.724007 4.010540 3.867558 9.348056 10.083014 1.835890 0.000000 C8H14O5 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 0 176.08259999999996 AuxInfo=1/0/N:8,9,10,11,12,13,6,7,1,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/rA:27OOOOOCCCCCCCCHHHHHHHHHHHHHH/rB:;;;;s2;s3;s1s6;s1s7;s4s6;s5s7;s2s4;s3s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.9191711 0.2372261 0.2354059 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= 5671 NPrTT= 28756 LenC2= 5010 LenP2D= 16741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.81D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 153 153 153 153 153 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -688.311883602951 -688.335152122045 -0.023268519093 -688.435387903999 -0.100235781954 -688.441432817700 -0.006044913701 -688.444475472366 -0.003042654666 -688.444562919900 -0.000087447534 -688.444572668859 -0.000009748959 -688.444460111753 0.000112557106 -688.444460294049 -0.000000182296 -688.444460382510 -0.000000088461 -688.444460431463 -0.000000048953 -688.444460432585 -0.000000001122 -688.444460432784 -0.000000000198 -688.444460432800 -0.000000000016 -688.444460433 14 6.854240713406e+02 -3.255367164626e+03 1.060613231985e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 402653184 MDV= 323661888 LenX= 323661888 LenY= 323636483 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913422. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.50D-15 1.19D-09 XBig12= 9.43D+01 1.99D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.50D-15 1.19D-09 XBig12= 2.74D+01 7.19D-01. 81 vectors produced by pass 2 Test12= 6.50D-15 1.19D-09 XBig12= 7.68D-02 3.58D-02. 81 vectors produced by pass 3 Test12= 6.50D-15 1.19D-09 XBig12= 1.98D-05 5.20D-04. 46 vectors produced by pass 4 Test12= 6.50D-15 1.19D-09 XBig12= 9.47D-10 2.62D-06. 4 vectors produced by pass 5 Test12= 6.50D-15 1.19D-09 XBig12= 1.29D-13 3.63D-08. 1 vectors produced by pass 6 Test12= 6.50D-15 1.19D-09 XBig12= 9.90D-17 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 375 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.356 -3.689 89.440 -0.007 0.001 86.246 165.473 -5.695 149.075 -0.007 0.015 138.308 (Enter /mnt/data/applications/G09/g09/l716.exe) PT868.600S Mon Sep 4 12:37:02 2017 -18.77700 -18.77699 -18.77313 -18.77313 -18.77156 -9.99028 -9.99027 -9.96597 -9.96596 -9.95759 -9.95758 -9.95708 -9.95707 -0.99123 -0.99065 -0.94576 -0.90263 -0.90127 -0.73770 -0.71471 -0.65037 -0.60901 -0.58186 -0.57877 -0.55009 -0.54506 -0.47621 -0.45872 -0.45080 -0.44590 -0.44185 -0.43363 -0.41801 -0.40925 -0.40428 -0.39514 -0.37929 -0.37201 -0.35975 -0.34544 -0.34479 -0.30656 -0.29585 -0.28563 -0.28476 -0.28094 -0.22786 -0.22495 -0.21539 -0.21510 -0.21163 0.03125 0.03356 0.03780 0.05178 0.05868 0.07698 0.09191 0.10154 0.10454 0.11242 0.11708 0.12752 0.12769 0.13591 0.13886 0.14026 0.14242 0.15039 0.16264 0.16576 0.17477 0.18554 0.19531 0.19533 0.20600 0.22461 0.23618 0.25831 0.25976 0.27547 0.28194 0.28381 0.29258 0.29504 0.29775 0.30169 0.31536 0.32864 0.34295 0.35153 0.36620 0.36885 0.38999 0.39264 0.41044 0.41167 0.42329 0.43027 0.45069 0.46451 0.48864 0.49919 0.58747 0.69358 0.73103 0.74648 0.75847 0.78598 0.82233 0.83305 0.83617 0.84431 0.88320 0.88629 0.89271 0.90188 0.90441 0.91430 0.91856 0.95004 0.95101 0.97775 0.99652 1.00678 1.02524 1.05107 1.05111 1.06464 1.08683 1.09732 1.12254 1.15217 1.15781 1.18199 1.20887 1.22859 1.26917 1.30949 1.34827 1.70793 1.72291 1.75010 1.76209 1.78989 22.42525 22.43919 22.47571 22.49614 22.53822 22.55463 22.58616 22.62612 41.50995 41.51188 41.52269 41.52691 41.54143 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 O O O O O C C C C C C C C H H H H H H H H H H H H H H -0.257630 -0.260474 -0.260500 -0.255586 -0.255619 -0.053773 -0.053747 -0.289982 -0.290002 -0.330488 -0.330432 -0.191605 -0.191597 0.243541 0.243551 0.208282 0.193332 0.208269 0.193363 0.213875 0.218822 0.213882 0.218796 0.197991 0.234870 0.198002 0.234858 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O O C C C C C C C C -0.257630 -0.260474 -0.260500 -0.255586 -0.255619 0.189768 0.189803 0.111633 0.111630 0.102210 0.102246 0.241256 0.241264 0.00000 -6.32321088e-05 1.11288935e-04 2.60219893e-01 1.25356473e+02 -3.68936297e+00 8.94396543e+01 -6.63086303e-03 1.00508773e-03 8.62457900e+01 -4.8513 -1.9616 -0.0004 -0.0001 0.0004 18.1556 26.2606 31.2770 42.7341 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.0259 31.2622 42.7204 54.4794 73.2448 119.7249 146.0874 196.2763 223.4226 233.8753 237.2972 315.2775 431.2279 435.8018 490.5602 654.3108 664.3567 680.0377 680.5553 790.3290 792.4041 844.6628 846.4451 906.5477 908.6305 913.6286 940.8792 942.7057 1003.8461 1008.2293 1027.2976 1030.6832 1042.3045 1050.4532 1071.5778 1110.1130 1114.7329 1132.4251 1138.4449 1161.3856 1162.5002 1170.0019 1170.4313 1221.2175 1227.5307 1275.4118 1280.8994 1310.6552 1312.6211 1319.4490 1327.7366 1358.9114 1362.7711 1375.2219 1414.8177 1449.6164 1470.2017 1477.5593 1477.8003 1486.3297 1486.3760 2916.6477 2924.7264 2931.3423 2931.7448 2975.5307 2979.1408 2995.5084 2995.9974 3005.5706 3005.6388 3063.5621 3063.6282 3114.6744 3114.6977 6.5047 3.4482 7.7125 4.6200 4.2279 2.7163 3.3631 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