Gaussian 09 GINC-KIMIK2160 CBGUSER 000159854 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 204.1405999999999 0 1 AuxInfo=1/0/N:15,16,5,6,7,8,11,12,9,10,14,13,3,4,2,1/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:30O1O1NNCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s3s5;s4;s4s7;s3;s4;s9;s10;s1s9s12;s2s10s11;s11;s12;s5;s5;s6;s6;s7;s7;s8;s8;s15;s16;s15;s16;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31348.inp" -scrdir="/scratch/" chk=000159854.chk nprocshared=12 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 000159854 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 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 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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 15 15 15 16 16 16 13 14 5 6 9 7 8 10 6 17 18 19 20 8 21 22 23 24 11 13 12 14 14 15 13 16 25 27 29 26 28 30 1.2306 1.2305 1.4601 1.46 1.3681 1.46 1.46 1.3681 1.492 1.081 1.0799 1.0798 1.0803 1.4919 1.0799 1.081 1.0803 1.0798 1.3433 1.491 1.3433 1.4911 1.4902 1.5063 1.4902 1.5062 1.0933 1.0961 1.0946 1.0946 1.0933 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 8 3 3 6 6 17 3 3 5 5 19 4 4 8 8 21 4 4 7 7 23 3 3 11 4 4 12 9 9 14 10 10 13 1 1 9 2 2 10 11 11 11 25 25 27 12 12 12 26 26 28 3 3 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 9 9 10 10 17 18 17 18 18 19 20 19 20 20 21 22 21 22 22 23 24 23 24 24 11 13 13 12 14 14 14 15 15 13 16 16 9 12 12 10 11 11 25 27 29 27 29 29 26 28 30 28 30 30 117.3792 117.3758 117.3835 117.3862 117.6324 113.0939 117.5684 118.5461 117.5229 113.2051 119.0804 118.4375 116.246 117.6383 113.0958 117.6357 118.5483 117.5747 117.5139 119.0813 113.2044 116.2514 118.4421 117.633 126.1419 114.1706 119.6875 126.1467 114.1728 119.6805 121.1043 124.4206 114.4751 121.1052 124.4069 114.4879 120.368 120.4203 119.2117 120.3635 120.4256 119.2109 113.1906 110.7129 110.4634 105.0972 109.0392 108.0937 110.4646 113.194 110.7175 109.0421 108.0873 105.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 9 5 5 6 6 10 10 10 10 7 7 8 8 17 17 18 18 21 21 22 22 3 3 13 13 3 3 11 11 4 4 14 14 4 4 12 12 9 9 15 15 9 9 9 14 14 14 10 10 16 16 10 10 10 13 13 13 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 5 5 6 6 9 9 9 9 7 7 8 8 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 16 16 16 16 16 16 17 18 19 20 11 13 11 13 21 22 23 24 12 14 12 14 19 20 19 20 23 24 23 24 14 15 14 15 1 12 1 12 13 16 13 16 2 11 2 11 2 10 2 10 25 27 29 25 27 29 1 9 1 9 26 28 30 26 28 30 0.6749 -141.5354 141.7102 -2.9709 -119.9984 60.0427 -49.7461 130.2949 141.5221 -0.6793 2.9674 -141.7038 119.9934 -60.0251 49.7344 -130.2841 -151.1412 -2.3598 0.1949 148.9763 -148.9766 -0.1883 2.3555 151.1438 -179.9512 0.0591 0.0057 -179.984 -0.0877 179.9831 179.9504 0.0212 179.9678 -0.0484 -0.0128 179.971 0.0426 -179.9434 -179.9746 0.0394 179.978 -0.0361 -0.0314 179.9546 -20.6935 -138.3988 101.8987 159.3162 41.6109 -78.0916 -179.9468 -0.0176 0.068 179.9971 -101.8921 20.7073 138.4096 78.0927 -159.308 -41.6056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7192 LenP2D= 24282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.35D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00495 0.00684 0.00889 0.01187 0.01383 0.01584 0.01665 0.01982 0.02053 0.02111 0.02175 0.02499 0.02513 0.03589 0.03622 0.03641 0.03708 0.04075 0.04358 0.04589 0.05169 0.05205 0.06972 0.07081 0.07317 0.07343 0.10497 0.12280 0.12313 0.12376 0.12405 0.12783 0.15898 0.15995 0.16000 0.16000 0.16000 0.16005 0.16205 0.16301 0.17839 0.17980 0.23878 0.24598 0.24963 0.24981 0.24989 0.25014 0.25111 0.26029 0.27071 0.30153 0.30802 0.31688 0.31735 0.31997 0.32842 0.33114 0.33269 0.33571 0.34115 0.34124 0.34158 0.34289 0.34359 0.34435 0.35256 0.35848 0.35882 0.35954 0.35962 0.36008 0.36013 0.36013 0.36026 0.36074 0.36238 0.51362 0.51783 0.53178 0.59516 0.83869 0.90870 RFO step: Lambda=-6.44540600D-07. 1 2 3 0.00157110 0.00000116 0.00000000 0.00000451 0.00000444 0.00000444 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 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 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 2.42516 2.42516 2.77943 2.80324 2.61064 2.77946 2.80327 2.61065 2.90794 2.06796 2.06824 2.06887 2.07274 2.90793 2.06824 2.06795 2.07274 2.06887 2.63363 2.87833 2.63364 2.87831 2.75856 2.86054 2.75855 2.86054 2.09038 2.08140 2.09132 2.09132 2.09039 2.08140 2.30075 2.31094 2.30071 2.31088 2.05380 2.01797 2.07127 2.08684 2.00402 2.02974 2.04983 2.09252 2.04944 2.01544 2.01796 2.05381 2.08684 2.07127 2.00403 2.04984 2.02975 2.04939 2.09254 2.01545 2.12713 2.02254 2.13135 2.12715 2.02252 2.13134 2.08245 2.13706 2.06263 2.08245 2.13707 2.06262 2.08239 2.13133 2.06934 2.08237 2.13136 2.06936 1.93489 1.90730 1.96373 1.90472 1.87200 1.87953 1.96374 1.93488 1.90730 1.87199 1.87955 1.90471 0.26865 -2.19239 2.20908 -0.28451 -2.52390 0.68712 -0.96704 2.24398 2.19248 -0.26856 0.28449 -2.20913 2.52408 -0.68685 0.96735 -2.24359 -2.60101 -0.00033 0.00585 2.60654 -2.60651 -0.00586 0.00034 2.60099 -3.07771 0.01384 -0.00988 3.08167 -0.07598 3.08219 3.13523 0.01021 3.07765 -0.01378 0.00973 -3.08170 0.07514 -3.08132 -3.13598 -0.00926 3.13535 0.00907 0.04167 -3.08461 -0.88547 -2.98552 1.21082 2.20662 0.10657 -1.98028 -3.13437 -0.00984 -0.04079 3.08373 -1.21050 0.88576 2.98580 1.98070 -2.20622 -0.10618 -0.00013 -0.00013 -0.00003 -0.00009 -0.00005 -0.00004 -0.00010 -0.00006 -0.00002 0.00003 0.00002 0.00001 0.00002 -0.00001 0.00002 0.00003 0.00002 0.00001 0.00002 -0.00011 0.00001 -0.00010 0.00008 0.00005 0.00009 0.00005 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00004 0.00000 -0.00005 0.00000 0.00004 0.00000 0.00004 -0.00002 -0.00002 0.00002 0.00000 0.00003 -0.00004 -0.00001 0.00000 0.00004 -0.00002 0.00004 -0.00002 0.00000 0.00002 -0.00004 0.00003 -0.00001 0.00021 -0.00015 -0.00006 0.00019 -0.00013 -0.00006 0.00007 -0.00002 -0.00005 0.00007 -0.00003 -0.00004 -0.00005 0.00006 -0.00001 -0.00004 0.00005 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00004 -0.00004 -0.00005 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00004 0.00003 0.00004 0.00002 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00005 0.00000 0.00003 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00016 -0.00016 -0.00021 -0.00030 -0.00021 -0.00022 -0.00030 -0.00022 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00005 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00017 -0.00001 -0.00016 -0.00020 0.00004 -0.00018 0.00004 -0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00011 -0.00008 0.00012 -0.00008 0.00019 0.00002 0.00005 -0.00010 -0.00005 0.00005 0.00017 0.00002 -0.00025 0.00005 -0.00001 0.00019 -0.00008 0.00005 -0.00005 0.00015 0.00004 -0.00023 0.00002 0.00004 0.00031 -0.00007 -0.00022 0.00027 -0.00004 -0.00022 0.00026 -0.00008 -0.00019 0.00025 -0.00009 -0.00017 0.00017 -0.00012 -0.00004 0.00020 -0.00016 -0.00004 -0.00004 0.00006 -0.00005 0.00011 -0.00007 -0.00001 -0.00004 -0.00005 0.00006 -0.00008 0.00003 0.00008 0.00003 -0.00016 -0.00026 -0.00066 -0.00098 -0.00134 -0.00074 -0.00110 0.00013 -0.00003 0.00065 0.00027 0.00096 0.00125 0.00070 0.00099 0.00022 -0.00015 0.00001 -0.00036 0.00029 -0.00004 0.00011 -0.00022 -0.00052 -0.00081 -0.00013 -0.00042 0.00146 0.00004 0.00108 -0.00034 0.00049 0.00078 0.00017 0.00046 -0.00057 -0.00095 -0.00026 -0.00064 0.00021 0.00060 0.00048 0.00087 -0.00115 -0.00130 -0.00130 -0.00142 -0.00157 -0.00158 -0.00116 0.00030 -0.00143 0.00003 0.00127 0.00111 0.00122 0.00155 0.00139 0.00150 -0.00004 -0.00004 0.00009 0.00003 0.00012 0.00009 0.00002 0.00012 -0.00005 0.00007 0.00005 0.00004 0.00008 -0.00005 0.00005 0.00007 0.00008 0.00005 -0.00005 -0.00015 -0.00005 -0.00016 0.00056 0.00015 0.00055 0.00014 0.00005 -0.00008 0.00002 0.00002 0.00004 -0.00007 -0.00057 -0.00021 -0.00058 -0.00020 0.00019 0.00005 0.00020 -0.00019 -0.00014 0.00036 -0.00008 0.00000 -0.00009 -0.00011 0.00007 0.00019 -0.00021 0.00021 -0.00014 -0.00008 0.00036 -0.00008 0.00000 -0.00012 0.00029 -0.00014 -0.00014 0.00028 -0.00013 -0.00014 0.00016 -0.00018 0.00006 0.00016 -0.00018 0.00006 -0.00025 0.00028 -0.00002 -0.00026 0.00029 -0.00003 -0.00008 0.00000 0.00005 0.00015 -0.00001 -0.00011 0.00004 -0.00008 0.00001 -0.00001 -0.00013 0.00017 -0.00047 -0.00056 0.00096 0.00075 -0.00030 -0.00033 -0.00108 -0.00111 0.00057 0.00046 -0.00077 -0.00096 0.00017 0.00019 0.00093 0.00096 0.00061 0.00018 0.00031 -0.00012 0.00014 -0.00027 -0.00018 -0.00060 -0.00065 0.00031 -0.00062 0.00035 0.00062 0.00075 0.00058 0.00070 0.00071 -0.00035 0.00068 -0.00039 -0.00079 -0.00064 -0.00075 -0.00059 0.00070 0.00054 -0.00021 -0.00037 0.00074 0.00060 0.00070 0.00169 0.00156 0.00166 -0.00058 -0.00071 0.00044 0.00031 -0.00067 -0.00070 -0.00054 -0.00172 -0.00176 -0.00159 -0.00020 -0.00020 -0.00012 -0.00027 -0.00009 -0.00013 -0.00028 -0.00009 -0.00009 0.00006 0.00006 0.00002 0.00006 -0.00008 0.00005 0.00006 0.00006 0.00002 -0.00005 -0.00033 -0.00006 -0.00031 0.00036 0.00018 0.00037 0.00018 0.00001 -0.00009 0.00003 0.00003 0.00001 -0.00008 -0.00044 -0.00028 -0.00043 -0.00026 0.00038 0.00006 0.00025 -0.00029 -0.00019 0.00041 0.00009 0.00002 -0.00034 -0.00007 0.00007 0.00038 -0.00029 0.00027 -0.00020 0.00007 0.00040 -0.00031 0.00002 -0.00008 0.00060 -0.00021 -0.00036 0.00055 -0.00017 -0.00036 0.00042 -0.00026 -0.00013 0.00042 -0.00027 -0.00012 -0.00008 0.00016 -0.00006 -0.00006 0.00013 -0.00007 -0.00012 0.00006 0.00000 0.00027 -0.00008 -0.00011 0.00000 -0.00013 0.00007 -0.00008 -0.00010 0.00025 -0.00044 -0.00072 0.00071 0.00009 -0.00127 -0.00166 -0.00183 -0.00222 0.00070 0.00043 -0.00012 -0.00069 0.00111 0.00143 0.00164 0.00196 0.00083 0.00004 0.00032 -0.00048 0.00043 -0.00031 -0.00007 -0.00081 -0.00117 -0.00050 -0.00075 -0.00007 0.00208 0.00079 0.00165 0.00036 0.00120 0.00042 0.00085 0.00007 -0.00136 -0.00159 -0.00100 -0.00123 0.00091 0.00114 0.00027 0.00050 -0.00041 -0.00070 -0.00060 0.00027 -0.00002 0.00008 -0.00174 -0.00041 -0.00100 0.00033 0.00061 0.00041 0.00069 -0.00018 -0.00037 -0.00010 2.42496 2.42496 2.77931 2.80297 2.61055 2.77932 2.80299 2.61056 2.90786 2.06802 2.06830 2.06889 2.07280 2.90785 2.06830 2.06802 2.07280 2.06889 2.63358 2.87800 2.63358 2.87799 2.75892 2.86073 2.75892 2.86072 2.09039 2.08132 2.09136 2.09135 2.09040 2.08131 2.30031 2.31066 2.30028 2.31062 2.05418 2.01803 2.07153 2.08656 2.00383 2.03014 2.04993 2.09255 2.04909 2.01537 2.01802 2.05418 2.08655 2.07154 2.00383 2.04991 2.03015 2.04908 2.09256 2.01538 2.12772 2.02233 2.13099 2.12770 2.02236 2.13098 2.08286 2.13680 2.06250 2.08287 2.13680 2.06250 2.08231 2.13149 2.06928 2.08230 2.13149 2.06929 1.93477 1.90735 1.96374 1.90499 1.87192 1.87942 1.96374 1.93475 1.90737 1.87191 1.87945 1.90496 0.26821 -2.19311 2.20978 -0.28442 -2.52516 0.68547 -0.96887 2.24176 2.19318 -0.26813 0.28437 -2.20982 2.52520 -0.68542 0.96899 -2.24163 -2.60018 -0.00029 0.00617 2.60606 -2.60608 -0.00617 0.00027 2.60018 -3.07888 0.01334 -0.01062 3.08160 -0.07390 3.08298 3.13688 0.01057 3.07886 -0.01336 0.01058 -3.08163 0.07378 -3.08291 -3.13698 -0.01048 3.13626 0.01021 0.04194 -3.08412 -0.88588 -2.98622 1.21022 2.20690 0.10656 -1.98019 -3.13610 -0.01025 -0.04179 3.08407 -1.20990 0.88617 2.98648 1.98053 -2.20659 -0.10628 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000208 0.000045 0.005889 0.001571 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.038965e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 15 15 15 16 16 16 13 14 5 6 9 7 8 10 6 17 18 19 20 8 21 22 23 24 11 13 12 14 14 15 13 16 25 27 29 26 28 30 1.2833 1.2833 1.4708 1.4834 1.3815 1.4708 1.4834 1.3815 1.5388 1.0943 1.0945 1.0948 1.0968 1.5388 1.0945 1.0943 1.0968 1.0948 1.3937 1.5231 1.3937 1.5231 1.4598 1.5137 1.4598 1.5137 1.1062 1.1014 1.1067 1.1067 1.1062 1.1014 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-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 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 5 6 7 8 3 3 6 6 17 3 3 5 5 19 4 4 8 8 21 4 4 7 7 23 3 3 11 4 4 12 9 9 14 10 10 13 1 1 9 2 2 10 11 11 11 25 25 27 12 12 12 26 26 28 3 3 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 9 9 10 10 17 18 17 18 18 19 20 19 20 20 21 22 21 22 22 23 24 23 24 24 11 13 13 12 14 14 14 15 15 13 16 16 9 12 12 10 11 11 25 27 29 27 29 29 26 28 30 28 30 30 131.8233 132.407 131.8208 132.4038 117.674 115.6211 118.6752 119.5673 114.822 116.2954 117.4469 119.8926 117.4241 115.4763 115.6205 117.6745 119.5669 118.6751 114.8223 117.447 116.2959 117.4215 119.8937 115.4769 121.8753 115.8828 122.1173 121.8767 115.8819 122.1171 119.3153 122.4448 118.18 119.3157 122.4449 118.1793 119.3121 122.1161 118.5647 119.3109 122.118 118.5654 110.8612 109.28 112.5136 109.1324 107.2579 107.689 112.514 110.8606 109.2802 107.257 107.6903 109.132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 9 9 9 9 5 5 6 6 10 10 10 10 7 7 8 8 17 17 18 18 21 21 22 22 3 3 13 13 3 3 11 11 4 4 14 14 4 4 12 12 9 9 15 15 9 9 9 14 14 14 10 10 16 16 10 10 10 13 13 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 5 6 6 9 9 9 9 7 7 8 8 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 16 16 16 16 16 17 18 19 20 11 13 11 13 21 22 23 24 12 14 12 14 19 20 19 20 23 24 23 24 14 15 14 15 1 12 1 12 13 16 13 16 2 11 2 11 2 10 2 10 25 27 29 25 27 29 1 9 1 9 26 28 30 26 28 15.3924 -125.6146 126.5707 -16.3012 -144.6087 39.3693 -55.4074 128.5706 125.6199 -15.3875 16.3001 -126.5736 144.6193 -39.3539 55.4249 -128.5482 -149.0271 -0.0187 0.3353 149.3437 -149.3423 -0.3357 0.0194 149.026 -176.3397 0.7929 -0.5658 176.5668 -4.3533 176.5964 179.6352 0.5849 176.3366 -0.7896 0.5575 -176.5686 4.3052 -176.5467 -179.6784 -0.5303 179.6424 0.5195 2.3875 -176.7354 -50.7335 -171.0576 69.3748 126.4302 6.1061 -113.4616 -179.5861 -0.5638 -2.3373 176.6849 -69.3567 50.7503 171.0736 113.486 -126.407 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:15,16,5,6,7,8,11,12,9,10,14,13,3,4,2,1/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:30O1O1NNCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s3s5;s4;s4s7;s3;s4;s9;s10;s1s9s12;s2s10s11;s11;s12;s5;s5;s6;s6;s7;s7;s8;s8;s15;s16;s15;s16;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.312685 0.000000 2.679798 4.777575 0.000000 4.777643 2.679835 5.638202 0.000000 2.819357 5.774974 1.460131 6.399149 0.000000 3.869103 5.247359 1.460032 6.492699 1.492011 0.000000 5.775016 2.819469 6.399321 1.460006 7.373920 7.304454 0.000000 5.247608 3.869228 6.493023 1.459985 7.304525 7.535810 1.491948 0.000000 2.364856 3.573562 1.368126 4.274773 2.416835 2.416705 5.059423 5.177421 0.000000 3.573669 2.364862 4.274834 1.368066 5.059369 5.177215 2.416731 2.416748 2.915810 0.000000 3.561825 2.364772 2.417429 3.770574 3.504807 3.009786 4.367042 4.847965 1.343280 2.571616 0.000000 2.364789 3.561820 3.770522 2.417479 4.366863 4.847681 3.504767 3.009942 2.571515 1.343339 2.886678 0.000000 1.230572 4.082119 2.401109 3.767645 2.965314 3.582585 4.739190 4.430061 1.491000 2.468559 2.451808 1.490241 0.000000 4.082200 1.230491 3.767609 2.401211 4.739299 4.429939 2.965229 3.582676 2.468486 1.491142 1.490229 2.451897 2.851639 0.000000 4.883747 2.754905 3.004781 4.918770 4.078476 3.031166 5.280476 6.044517 2.522044 3.901130 1.506274 4.384725 3.878667 2.519839 0.000000 2.755076 4.883543 4.918770 3.004549 5.280254 6.044194 4.078178 3.031056 3.901034 2.521838 4.384634 1.506162 2.519935 3.878586 5.886876 0.000000 2.639657 5.681218 2.182781 6.021693 1.080964 2.210751 7.151904 6.974075 2.603416 4.754472 3.630112 4.014996 2.792229 4.626367 4.401980 4.804344 0.000000 3.165340 6.752854 2.129570 7.271018 1.079881 2.220836 8.217692 8.060553 3.266035 5.923931 4.437738 5.097160 3.635743 5.688282 4.970239 5.842426 1.847557 0.000000 4.679816 5.982654 2.130770 7.411827 2.219593 1.079840 8.114418 8.414988 3.267581 6.095523 3.775673 5.787167 4.479476 5.251781 3.482361 6.984415 3.113871 2.522271 0.000000 4.328284 4.786918 2.198148 6.212746 2.195135 1.080270 7.064383 7.400253 2.628756 4.987699 2.829180 4.868089 3.828698 4.116413 2.680157 6.138385 2.470356 3.097246 1.848055 0.000000 6.752884 3.165278 7.271040 2.129497 8.217551 8.060272 1.079901 2.220819 5.923858 3.265906 5.097176 4.437722 5.688180 3.635588 5.842373 4.970010 7.951384 9.111324 8.872829 7.710377 0.000000 5.681340 2.639875 6.022111 2.182695 7.152203 6.974370 1.080951 2.210754 4.754732 2.603398 4.015384 3.630106 4.626252 2.792096 4.804881 4.401734 7.089850 7.951796 7.682621 6.824207 1.847474 0.000000 4.787245 4.328599 6.213358 2.198162 7.064717 7.400614 2.195185 1.080326 4.988157 2.628922 4.868629 2.829367 4.116567 3.828895 6.139083 2.680010 6.824121 7.710929 8.228679 7.421489 3.097328 2.470504 0.000000 5.982864 4.679871 7.412018 2.130728 8.114295 8.414768 2.219594 1.079848 6.095614 3.267568 5.787333 3.775807 5.251910 4.479558 6.984570 3.482276 7.682104 8.872945 9.336169 8.228047 2.522334 3.113912 1.848058 0.000000 5.014143 3.800951 2.696795 5.839445 3.796190 2.567754 6.185122 6.876097 2.724582 4.722812 2.182012 4.988184 4.197351 3.453102 1.093303 6.450512 4.365725 4.533238 2.709815 2.494675 6.814359 5.617339 6.840954 7.856076 0.000000 2.979130 5.412908 5.227961 3.553335 5.711098 6.502336 4.316514 3.190012 4.307365 3.124108 4.858973 2.149297 2.932559 4.419051 6.339847 1.094594 5.393030 6.138753 7.351827 6.739788 5.280852 4.484188 2.484772 3.687390 6.809387 0.000000 5.618351 2.503067 3.912756 4.929962 5.103543 4.070910 4.986247 5.961823 3.319330 4.117329 2.153662 4.821541 4.545907 2.668010 1.096123 6.312266 5.444626 5.953455 4.409629 3.763338 5.457516 4.383070 6.091009 6.917968 1.738119 6.681124 0.000000 3.801016 5.013904 5.839275 2.696581 6.184619 6.875476 3.795997 2.567757 4.722581 2.724348 4.987992 2.181944 3.453159 4.197268 6.450333 1.093292 5.616459 6.814148 7.855637 6.839896 4.533108 4.365604 2.494683 2.709829 7.138010 1.781659 6.795052 0.000000 5.413090 2.978675 3.553695 5.227526 4.316963 3.190314 5.710851 6.502154 3.124313 4.307133 2.149364 4.858835 4.419182 2.932405 1.094572 6.339531 4.484571 5.281232 3.687653 2.485166 6.138189 5.393154 6.740017 7.351414 1.781618 6.937163 1.773362 6.808759 0.000000 2.503114 5.618269 4.929844 3.912658 4.985900 5.961411 5.103315 4.070809 4.117195 3.319252 4.821467 2.153597 2.668200 4.546002 6.312276 1.096092 4.382470 5.457411 6.917668 6.090277 5.953310 5.444429 3.763118 4.409528 6.795134 1.773283 6.887461 1.738010 6.680912 0.000000 0.9625821 0.4239664 0.3054924 -9.98635 -9.95007 -9.95004 -9.93929 -9.93927 -9.93860 -9.93859 -9.91705 -9.91703 -9.88845 -9.88844 -0.97966 -0.97688 -0.94253 -0.94138 -0.78541 -0.74999 -0.68367 -0.68148 -0.64457 -0.58937 -0.58144 -0.57993 -0.57571 -0.52648 -0.51597 -0.49327 -0.47766 -0.47189 -0.46092 -0.45103 -0.40498 -0.38581 -0.38281 -0.37698 -0.36331 -0.36268 -0.35921 -0.35703 -0.35081 -0.34791 -0.34415 -0.33874 -0.32380 -0.31225 -0.30794 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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 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13246 0.85919 0.97307 0.85374 1.28188 1.14691 0.96629 0.35424 0.24685 0.34728 1.13246 0.85919 0.97307 0.85370 1.28187 1.14697 0.96629 0.35418 0.24683 0.34726 1.15947 0.83056 0.85555 0.79594 0.93982 0.99420 1.08320 -0.01668 0.13535 0.29866 1.15947 0.83056 0.85552 0.79580 0.93983 0.99425 1.08330 -0.01680 0.13534 0.29869 1.17424 0.81420 0.75442 0.59373 0.90444 0.88456 0.88254 0.17997 0.07601 0.17443 1.17420 0.81423 0.75014 0.60310 0.89931 0.89134 0.89696 0.17485 0.08379 0.18709 1.17424 0.81420 0.75442 0.59371 0.90440 0.88460 0.88262 0.17990 0.07600 0.17447 1.17420 0.81423 0.75013 0.60311 0.89924 0.89135 0.89703 0.17478 0.08378 0.18712 1.17431 0.81369 0.76598 0.34548 0.86023 0.96049 0.79546 -0.03691 0.05609 0.20566 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5.418699 2.604164 2.621652 2.873064 0.000000 3.694995 2.402062 2.425742 3.787593 3.783649 3.293846 4.587602 5.064742 1.393658 2.564597 0.000000 2.402033 3.694984 3.787615 2.425769 4.587582 5.064686 3.783707 3.293939 2.564594 1.393664 2.963846 0.000000 1.283338 4.200208 2.462843 3.745749 3.149722 3.772557 5.030700 4.704850 1.523144 2.462801 2.553308 1.459762 0.000000 4.200199 1.283341 3.745730 2.462827 5.030669 4.704784 3.149585 3.772413 2.462796 1.523134 1.459766 2.553300 2.918246 0.000000 4.973533 2.868054 2.937183 5.014148 4.264699 3.248309 5.541942 6.283970 2.548969 3.944733 1.513734 4.475679 3.959750 2.551340 0.000000 2.867975 4.973508 5.014152 2.937226 5.541843 6.283825 4.264845 3.248557 3.944706 2.548977 4.475662 1.513735 2.551328 3.959745 5.988460 0.000000 2.603982 6.366648 2.203605 6.577669 1.094316 2.276303 7.877594 7.694970 2.913221 5.284458 4.132263 4.427404 3.078187 5.202845 4.817661 5.196587 0.000000 3.230995 6.974842 2.180208 7.425737 1.094465 2.286465 8.592493 8.422641 3.380376 6.062762 4.593143 5.229906 3.771620 5.838622 5.021595 6.063907 1.844170 0.000000 4.817694 6.154403 2.199544 7.553508 2.290365 1.094799 8.472362 8.773144 3.406959 6.210949 3.900441 5.935887 4.647871 5.358325 3.496100 7.194687 3.192971 2.624507 0.000000 4.384891 5.469057 2.214389 6.711224 2.264022 1.096849 7.742736 8.063048 2.934653 5.442723 3.355444 5.219352 4.078769 4.661761 3.231644 6.449304 2.569134 3.182129 1.853297 0.000000 6.974814 3.230884 7.425704 2.180214 8.592242 8.422249 1.094466 2.286452 6.062726 3.380392 5.229864 4.593174 5.838640 3.771610 6.063871 5.021648 8.540325 9.386864 9.122667 8.248265 0.000000 6.366943 2.603922 6.578044 2.203622 7.877857 7.695078 1.094314 2.276292 5.284654 2.913196 4.427499 4.132344 5.202886 3.077897 5.196861 4.817889 8.035679 8.540859 8.255293 7.732608 1.844172 0.000000 5.469561 4.384810 6.711765 2.214403 7.743255 8.063384 2.263983 1.096848 5.443018 2.934616 5.219483 3.355603 4.661873 4.078487 6.449602 3.232115 7.732893 8.249062 8.759889 8.259499 3.182091 2.569076 0.000000 6.154491 4.817610 7.553630 2.199562 8.472330 8.772986 2.290367 1.094798 6.211006 3.406970 5.935907 3.900512 5.358387 4.647827 7.194747 3.496259 8.254997 9.122877 9.597541 8.759397 2.624507 3.192965 1.853301 0.000000 5.132795 3.702393 2.822552 5.735302 4.142428 3.111452 6.231670 6.888491 2.821980 4.602769 2.169700 4.970536 4.269718 3.323904 1.106181 6.459848 4.907598 4.695655 3.054836 3.407117 6.857881 5.764167 6.893862 7.857976 0.000000 3.556996 5.309125 5.665723 3.089826 6.283267 7.032164 4.159383 2.909794 4.598321 2.964929 5.039951 2.190672 3.263382 4.406295 6.520369 1.106678 6.053664 6.692620 7.863734 7.297505 5.007642 4.631237 2.581585 3.166725 6.903515 0.000000 5.816519 2.371763 4.002183 4.924093 5.354754 4.336998 5.169384 6.142077 3.430895 4.096636 2.146056 4.920653 4.692498 2.581580 1.101431 6.414359 5.868755 6.107448 4.529162 4.237581 5.584056 4.719067 6.370079 7.068876 1.798734 6.859736 0.000000 3.701890 5.132729 5.734839 2.822806 6.230944 6.887746 4.142822 3.112115 4.602428 2.822077 4.970312 2.169696 3.323760 4.269775 6.459548 1.106185 5.763172 6.857323 7.857355 6.892900 4.695918 4.908040 3.408006 3.055483 7.073968 1.781773 6.797824 0.000000 5.309138 3.556549 3.090038 5.665169 4.159445 2.909884 6.282754 7.031778 2.965037 4.597993 2.190667 5.039747 4.406384 3.263233 1.106680 6.520031 4.631098 5.007841 3.167055 2.581295 6.691857 6.053404 7.297392 7.863201 1.781781 7.184277 1.782873 6.902673 0.000000 2.371565 5.816499 4.924007 4.002253 5.169259 6.141950 5.354889 4.337217 4.096559 3.430917 4.920609 2.146057 2.581545 4.692510 6.414305 1.101428 4.718889 5.583961 7.068763 6.369937 6.107532 5.868927 4.237946 4.529352 6.797919 1.782884 6.989417 1.798730 6.859483 0.000000 0.9429657 0.3872750 0.2805284 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= 183 183 183 183 183 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7122 LenP2D= 23888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.49D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 182 182 182 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -724.247355035034 -724.337401100439 -0.090046065405 -724.421425261736 -0.084024161297 -723.989723719421 0.431701542315 -724.500191319366 -0.510467599945 -724.535200024612 -0.035008705247 -724.536884178150 -0.001684153538 -724.537072512728 -0.000188334579 -724.537084388033 -0.000011875304 -724.537086279477 -0.000001891444 -724.536947678937 0.000138600540 -724.536948005893 -0.000000326957 -724.536947740662 0.000000265232 -724.536948070123 -0.000000329462 -724.536948121021 -0.000000050897 -724.536948123362 -0.000000002341 -724.536948123744 -0.000000000382 -724.536948123756 -0.000000000013 -724.536948123774 -0.000000000018 -724.536948124 19 7.225763073247e+02 -3.915747875799e+03 1.355707574120e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327827. IVT= 128026 IEndB= 128026 NGot= 2818572288 MDV= 2660620002 LenX= 2660620002 LenY= 2660584217 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.26114393e-04 1.52999542e-04 -3.17210507e-04 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.028017024 -0.054083555 0.006903576 -0.028075344 0.054185414 -0.006870639 -0.003701596 0.007232908 0.009805180 0.003734419 -0.007243489 -0.009871329 0.018182285 -0.021535213 -0.000216332 0.023712635 0.014861746 -0.001930676 -0.018231956 0.021621905 0.000234772 -0.023709692 -0.014941054 0.001955043 -0.017079217 -0.023648279 0.004066054 0.017185495 0.023650530 -0.003951911 -0.020482887 0.036161890 -0.001812485 0.020443754 -0.036046687 0.001854735 -0.039748445 0.036651255 -0.006451571 0.039755449 -0.036816903 0.006298818 0.001441539 0.001054362 0.008389516 -0.001437755 -0.001122643 -0.008372860 -0.002145954 -0.006000903 -0.006477573 0.006308841 -0.008667389 -0.001926448 0.009427205 0.006999607 -0.000549528 -0.003126290 0.008387825 -0.004553377 -0.006305932 0.008656172 0.001930620 0.002152136 0.005993468 0.006492215 0.003111349 -0.008359067 0.004526024 -0.009427786 -0.006991372 0.000548796 0.006310250 -0.003342679 0.000316764 -0.000476677 -0.006242456 0.005154905 -0.006619247 0.003033666 -0.002156838 -0.006319812 0.003349343 -0.000315282 0.000467139 0.006248454 -0.005167353 0.006639072 -0.003046854 0.002147185 0.054185414 0.016169723 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -724.573476690916 -724.573711292543 -0.000234601628 -724.573690655891 0.000020636652 -724.573712213468 -0.000021557576 -724.573713384722 -0.000001171255 -724.573430122814 0.000283261908 -724.573430313643 -0.000000190829 -724.573429586212 0.000000727430 -724.573430630788 -0.000001044576 -724.573430728164 -0.000000097376 -724.573430733662 -0.000000005498 -724.573430734209 -0.000000000547 -724.573430734700 -0.000000000491 -724.573430734714 -0.000000000014 -724.573430735 14 7.211595101052e+02 -3.854019577336e+03 1.326015134995e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327827. IVT= 128026 IEndB= 128026 NGot= 2818572288 MDV= 2660620002 LenX= 2660620002 LenY= 2660584217 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= 17766 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.743524 -18.743520 -14.041317 -14.041309 -9.981196 -9.981171 -9.962066 -9.962041 -9.954506 -9.954501 -9.948780 -9.948776 -9.911414 -9.911392 -9.884511 -9.884505 -0.941144 -0.937593 -0.915748 -0.914262 -0.775442 -0.744638 -0.678164 -0.675706 -0.637287 -0.585423 -0.581463 -0.580353 -0.564083 -0.521298 -0.504732 -0.485962 -0.465821 -0.462838 -0.459362 -0.450803 -0.389603 -0.372823 -0.368789 -0.364186 -0.357233 -0.355900 -0.352546 -0.351540 -0.340396 -0.339040 -0.336534 -0.334188 -0.325178 -0.313163 -0.307967 -0.301826 -0.282494 -0.271943 -0.204855 -0.199705 -0.196210 -0.178393 -0.126073 -0.027016 -0.007586 0.040595 0.045760 0.058235 0.070112 0.075036 0.076996 0.090729 0.093676 0.106100 0.119432 0.126400 0.143982 0.145892 0.151092 0.155391 0.164569 0.182738 0.185800 0.188855 0.195694 0.204351 0.205488 0.205519 0.220780 0.229854 0.236396 0.237208 0.240206 0.245430 0.251049 0.252008 0.257749 0.258447 0.271380 0.284799 0.297438 0.301191 0.309392 0.319545 0.331496 0.338165 0.343015 0.350229 0.354900 0.367787 0.373296 0.380225 0.382201 0.399456 0.405219 0.416720 0.428296 0.440125 0.450182 0.460006 0.462624 0.478246 0.478684 0.501825 0.506458 0.531607 0.548331 0.554279 0.569554 0.582382 0.584652 0.590154 0.607173 0.662851 0.691078 0.707333 0.742663 0.754202 0.770789 0.822914 0.828414 0.850167 0.859793 0.876879 0.878319 0.893122 0.908115 0.921321 0.943887 0.955466 0.967066 0.967916 1.023690 1.029693 1.039614 1.059468 1.077009 1.095228 1.100476 1.127195 1.134512 1.146281 1.155300 1.180436 1.185301 1.205077 1.224860 1.236234 1.254168 1.258025 1.290764 1.319010 1.380982 1.496876 1.685125 1.752580 22.289093 22.457071 22.463302 22.559257 22.564572 22.568808 22.603293 22.618999 22.638044 22.647703 22.749627 22.793739 31.487610 31.535190 41.554815 41.586008 29.117081 29.117334 22.045427 22.046046 15.953714 15.956326 15.953085 15.955769 15.957502 15.957505 15.957272 15.957274 15.952452 15.954852 15.955647 15.956086 2.317489 2.380752 2.050811 2.080792 1.664954 1.648477 1.738062 1.644024 1.408344 1.630829 1.403398 1.424067 1.806828 1.431405 1.648953 1.414788 1.249175 1.074041 1.082234 1.517415 1.037548 1.879584 0.980997 1.756863 1.523490 1.164040 1.098975 1.824902 1.274184 1.379054 1.201448 1.499549 1.492594 1.398185 1.632473 1.706047 1.448287 1.758729 2.302045 1.809250 2.384211 1.617089 2.021731 1.639904 2.015369 1.708772 1.660277 1.788720 1.665456 1.312109 1.413735 1.255980 1.067050 1.516569 1.275084 1.162800 1.539567 1.458338 1.033994 1.577722 1.250050 1.199222 1.225127 1.228509 1.162597 1.228781 1.273274 1.359048 1.315752 1.717034 1.204270 1.332598 1.515408 1.156257 1.643069 1.387489 1.448683 2.206494 1.343265 2.020730 1.840424 1.374579 1.597693 1.873268 1.653016 1.887013 1.969980 2.197462 2.774649 2.693794 1.972178 1.658516 1.848611 1.692881 2.098031 2.570464 1.662272 2.390276 1.824031 2.497548 2.518213 2.503772 1.858226 2.809832 1.657767 2.143720 1.838443 2.281825 1.729813 2.064676 2.688453 3.360814 2.069700 2.140204 2.135728 2.270324 2.517967 2.352281 2.813420 2.571061 2.489269 2.489470 2.700830 2.914178 2.642826 2.464160 2.747709 2.790933 2.786296 2.458023 2.792197 2.791960 2.690130 2.668488 2.649731 2.554660 2.729298 2.965797 2.576683 2.600263 2.923284 2.686232 2.811003 2.669438 2.821947 2.802592 2.784057 2.805131 3.037463 2.885172 2.714395 2.627037 4.121451 4.284470 5.167794 5.266316 57.419789 57.408990 57.409179 57.397231 57.377435 57.390161 57.419117 57.388708 57.393639 57.391647 57.401283 57.387273 80.071938 80.069340 105.844941 105.840382 7.211595101052D+02 PT3736.300S Fri Sep 1 16:05:32 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.161901 -0.161811 -0.076072 -0.075967 -0.438546 -0.475002 -0.438571 -0.474975 0.059524 0.059208 0.204676 0.204950 -0.077308 -0.077496 -0.818557 -0.818602 0.256738 0.265463 0.258677 0.256690 0.265443 0.256746 0.256669 0.258675 0.242527 0.239730 0.263401 0.242533 0.239759 0.263398 0.00000 -9.98117 -9.96207 -9.96204 -9.95451 -9.95450 -9.94878 -9.94878 -9.91141 -9.91139 -9.88451 -9.88450 -0.94114 -0.93759 -0.91575 -0.91426 -0.77544 -0.74464 -0.67816 -0.67571 -0.63729 -0.58542 -0.58146 -0.58035 -0.56408 -0.52130 -0.50473 -0.48596 -0.46582 -0.46284 -0.45936 -0.45080 -0.38960 -0.37282 -0.36879 -0.36419 -0.35723 -0.35590 -0.35255 -0.35154 -0.34040 -0.33904 -0.33653 -0.33419 -0.32518 -0.31316 -0.30797 -0.30183 -0.28249 -0.27194 -0.20485 -0.19970 -0.19621 -0.17839 -0.12607 -0.02702 -0.00759 0.04059 0.04576 0.05824 0.07011 0.07504 0.07700 0.09073 0.09368 0.10610 0.11943 0.12640 0.14398 0.14589 0.15109 0.15539 0.16457 0.18274 0.18580 0.18885 0.19569 0.20435 0.20549 0.20552 0.22078 0.22985 0.23640 0.23721 0.24021 0.24543 0.25105 0.25201 0.25775 0.25845 0.27138 0.28480 0.29744 0.30119 0.30939 0.31954 0.33150 0.33816 0.34302 0.35023 0.35490 0.36779 0.37330 0.38023 0.38220 0.39946 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6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 28 H 1S 2S 29 H 1S 2S 30 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 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 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13253 0.85915 0.97330 0.87633 1.25958 1.12554 0.97615 0.37147 0.28236 0.37072 1.13253 0.85915 0.97330 0.87633 1.25957 1.12555 0.97616 0.37145 0.28235 0.37072 1.15931 0.83087 0.83463 0.76221 0.93315 0.99109 1.11492 -0.02655 0.16814 0.36137 1.15931 0.83087 0.83463 0.76222 0.93310 0.99109 1.11496 -0.02661 0.16815 0.36144 1.17432 0.81428 0.75561 0.60010 0.84047 0.86163 0.93118 0.13003 0.06619 0.20851 1.17431 0.81431 0.75111 0.60913 0.83451 0.88553 0.91713 0.14837 0.09362 0.18951 1.17432 0.81428 0.75561 0.60010 0.84041 0.86163 0.93124 0.12999 0.06618 0.20857 1.17431 0.81431 0.75111 0.60913 0.83444 0.88554 0.91718 0.14834 0.09363 0.18952 1.17443 0.81379 0.76442 0.42636 0.82942 0.94848 0.77828 -0.01006 -0.05709 0.19496 1.17443 0.81379 0.76442 0.42638 0.82944 0.94848 0.77826 -0.01005 -0.05698 0.19492 1.17429 0.81392 0.74353 0.42456 0.88968 0.89794 0.82385 -0.13240 -0.14160 0.25166 1.17429 0.81392 0.74354 0.42456 0.88969 0.89794 0.82384 -0.13245 -0.14154 0.25164 1.17455 0.81371 0.78277 0.38339 0.92219 0.85539 0.71519 0.16345 0.12975 0.20375 1.17455 0.81371 0.78277 0.38337 0.92219 0.85540 0.71519 0.16349 0.12979 0.20377 1.17416 0.81433 0.72012 0.73207 0.93392 0.88787 0.91689 0.23435 0.18794 0.21337 1.17416 0.81433 0.72012 0.73208 0.93392 0.88788 0.91688 0.23434 0.18795 0.21336 0.51063 0.22588 0.51327 0.24155 0.51360 0.24108 0.51224 0.24365 0.51327 0.24156 0.51064 0.22587 0.51224 0.24366 0.51360 0.24108 0.50776 0.26353 0.50969 0.26966 0.50492 0.21872 0.50775 0.26353 0.50968 0.26966 0.50492 0.21873 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 O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.227140 -0.227116 -0.129150 -0.129166 -0.382335 -0.417517 -0.382331 -0.417512 0.136999 0.136906 0.254547 0.254578 -0.144129 -0.144219 -0.815010 -0.815013 0.263489 0.245173 0.245318 0.244106 0.245169 0.263491 0.244096 0.245318 0.228714 0.220655 0.276352 0.228723 0.220652 0.276349 0.00000 -1.27941713e-05 8.32895129e-05 -1.57376511e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0002 -0.0004 0.0005 -68.5322 -104.4892 -92.8340 11.0873 -6.0505 0.1016 20.0863 -15.8707 -4.2155 11.0873 -6.0505 0.1016 0.0017 0.0103 -0.0038 0.0012 0.0041 -0.0064 0.0000 0.0029 -0.0019 -0.0004 -3007.4847 -1543.3889 -173.5623 -25.7571 108.5071 32.0802 -48.2390 83.9193 -50.6415 -785.4295 -598.0447 -260.4023 -22.9262 27.0175 -11.2173 0 -724.5734307 9.183E-9 6.656E-5 14.9336501,-11.7995061,-3.134144,8.2431472,-4.4984059,0.0755227 C01 [X(C12H14N2O2)] -0.0000128 0.0000833 -0.0001574 @ -0.000033560 0.000125105 0.000072647 0.000039753 -0.000128143 0.000001723 0.000060763 -0.000005265 -0.000065758 -0.000064250 -0.000001155 0.000070161 -0.000109581 0.000050956 -0.000011362 -0.000092147 -0.000093187 0.000115251 0.000113945 -0.000052596 0.000004057 0.000091963 0.000090379 -0.000117928 0.000108546 0.000041528 0.000057311 -0.000114737 -0.000045237 0.000016572 -0.000057840 -0.000170626 0.000042151 0.000041972 0.000168949 0.000009169 0.000198839 -0.000106969 -0.000134117 -0.000182726 0.000123988 -0.000061436 -0.000009745 0.000067802 0.000054329 0.000006522 -0.000064388 -0.000051795 0.000020750 -0.000052740 -0.000009395 0.000025281 -0.000010331 0.000006409 0.000023639 0.000010952 -0.000020813 0.000017246 -0.000015378 -0.000027969 -0.000023993 0.000010573 -0.000005774 -0.000020861 0.000053449 0.000009926 -0.000014728 0.000011308 0.000027242 -0.000024081 -0.000011024 0.000020490 0.000013975 -0.000016651 -0.000003222 -0.000004632 -0.000009444 0.000011306 0.000016095 -0.000016036 -0.000032218 -0.000013857 0.000017411 0.000004106 0.000002182 0.000011057 -0.000010397 -0.000014733 0.000015712 0.000029332 204.1405999999999 AuxInfo=1/0/N:15,16,5,6,7,8,11,12,9,10,14,13,3,4,2,1/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:30O1O1NNCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s3s5;s4;s4s7;s3;s4;s9;s10;s1s9s12;s2s10s11;s11;s12;s5;s5;s6;s6;s7;s7;s8;s8;s15;s16;s15;s16;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000159854 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 0 1 AuxInfo=1/0/N:15,16,5,6,7,8,11,12,9,10,14,13,3,4,2,1/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:30O1O1NNCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s3s5;s4;s4s7;s3;s4;s9;s10;s1s9s12;s2s10s11;s11;s12;s5;s5;s6;s6;s7;s7;s8;s8;s15;s16;s15;s16;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5554.inp" -scrdir="/scratch/" chk=000159854-Freq.chk nprocshared=8 mem=21GB #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 000159854 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 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 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| 0.000213 0.000080 0.016627 0.005578 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.891629e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1082.2715203043 188 440 188 58 58 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 30 30 30 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 0 204.1405999999999 AuxInfo=1/0/N:15,16,5,6,7,8,11,12,9,10,14,13,3,4,2,1/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:30O1O1NNCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s3s5;s4;s4s7;s3;s4;s9;s10;s1s9s12;s2s10s11;s11;s12;s5;s5;s6;s6;s7;s7;s8;s8;s15;s16;s15;s16;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.482807 0.000000 2.758728 4.822693 0.000000 4.822673 2.758646 5.628151 0.000000 2.851857 6.153619 1.470811 6.681596 0.000000 3.950845 5.615102 1.483412 6.763478 1.538818 0.000000 6.153743 2.851760 6.681751 1.470824 7.870199 7.791650 0.000000 5.615319 3.950762 6.763733 1.483427 7.791794 8.013595 1.538808 0.000000 2.425045 3.643775 1.381491 4.249317 2.604171 2.621664 5.321274 5.418831 0.000000 3.643760 2.425023 4.249333 1.381498 5.321204 5.418699 2.604163 2.621651 2.873064 0.000000 3.694995 2.402062 2.425742 3.787593 3.783649 3.293846 4.587601 5.064741 1.393659 2.564597 0.000000 2.402033 3.694984 3.787615 2.425769 4.587582 5.064686 3.783706 3.293938 2.564594 1.393664 2.963847 0.000000 1.283337 4.200208 2.462843 3.745749 3.149723 3.772557 5.030700 4.704849 1.523144 2.462802 2.553309 1.459762 0.000000 4.200198 1.283341 3.745729 2.462828 5.030668 4.704783 3.149585 3.772413 2.462796 1.523134 1.459766 2.553300 2.918246 0.000000 4.973534 2.868055 2.937184 5.014149 4.264699 3.248309 5.541943 6.283971 2.548970 3.944734 1.513734 4.475680 3.959751 2.551341 0.000000 2.867975 4.973508 5.014152 2.937226 5.541843 6.283825 4.264845 3.248558 3.944706 2.548978 4.475663 1.513735 2.551328 3.959746 5.988461 0.000000 2.603982 6.366648 2.203604 6.577670 1.094315 2.276302 7.877594 7.694970 2.913221 5.284458 4.132263 4.427405 3.078188 5.202844 4.817660 5.196588 0.000000 3.230995 6.974842 2.180208 7.425738 1.094464 2.286464 8.592492 8.422640 3.380375 6.062762 4.593143 5.229906 3.771620 5.838622 5.021595 6.063907 1.844169 0.000000 4.817694 6.154403 2.199545 7.553509 2.290365 1.094800 8.472362 8.773144 3.406960 6.210949 3.900441 5.935887 4.647872 5.358325 3.496101 7.194687 3.192970 2.624506 0.000000 4.384891 5.469056 2.214388 6.711224 2.264022 1.096849 7.742736 8.063048 2.934652 5.442722 3.355444 5.219353 4.078770 4.661761 3.231643 6.449305 2.569133 3.182128 1.853297 0.000000 6.974814 3.230884 7.425704 2.180214 8.592242 8.422249 1.094466 2.286451 6.062725 3.380391 5.229863 4.593174 5.838639 3.771610 6.063872 5.021648 8.540325 9.386864 9.122667 8.248264 0.000000 6.366944 2.603922 6.578044 2.203622 7.877858 7.695078 1.094315 2.276292 5.284654 2.913197 4.427499 4.132345 5.202886 3.077897 5.196862 4.817890 8.035679 8.540859 8.255294 7.732608 1.844172 0.000000 5.469560 4.384809 6.711764 2.214403 7.743254 8.063383 2.263983 1.096849 5.443017 2.934616 5.219483 3.355602 4.661872 4.078487 6.449603 3.232115 7.732893 8.249061 8.759889 8.259499 3.182092 2.569077 0.000000 6.154490 4.817609 7.553629 2.199561 8.472330 8.772985 2.290366 1.094798 6.211005 3.406969 5.935907 3.900512 5.358387 4.647826 7.194747 3.496259 8.254997 9.122877 9.597541 8.759397 2.624506 3.192965 1.853301 0.000000 5.132795 3.702393 2.822552 5.735303 4.142428 3.111451 6.231670 6.888491 2.821981 4.602769 2.169699 4.970536 4.269718 3.323904 1.106181 6.459848 4.907597 4.695654 3.054836 3.407116 6.857881 5.764168 6.893862 7.857976 0.000000 3.556996 5.309124 5.665723 3.089826 6.283267 7.032164 4.159382 2.909793 4.598321 2.964929 5.039951 2.190672 3.263382 4.406294 6.520369 1.106678 6.053665 6.692620 7.863734 7.297505 5.007642 4.631237 2.581583 3.166725 6.903515 0.000000 5.816519 2.371763 4.002183 4.924093 5.354754 4.336998 5.169384 6.142077 3.430896 4.096636 2.146055 4.920653 4.692498 2.581580 1.101431 6.414360 5.868755 6.107448 4.529163 4.237581 5.584055 4.719067 6.370079 7.068875 1.798735 6.859736 0.000000 3.701890 5.132729 5.734839 2.822807 6.230944 6.887746 4.142822 3.112115 4.602428 2.822078 4.970313 2.169696 3.323760 4.269775 6.459549 1.106185 5.763173 6.857323 7.857356 6.892901 4.695919 4.908041 3.408006 3.055483 7.073969 1.781773 6.797824 0.000000 5.309138 3.556549 3.090038 5.665170 4.159445 2.909885 6.282754 7.031778 2.965037 4.597993 2.190667 5.039747 4.406385 3.263233 1.106679 6.520032 4.631098 5.007841 3.167055 2.581295 6.691857 6.053404 7.297392 7.863201 1.781781 7.184277 1.782873 6.902674 0.000000 2.371565 5.816499 4.924007 4.002254 5.169259 6.141950 5.354889 4.337217 4.096559 3.430918 4.920610 2.146058 2.581545 4.692510 6.414306 1.101428 4.718889 5.583962 7.068763 6.369937 6.107532 5.868928 4.237946 4.529352 6.797919 1.782885 6.989418 1.798730 6.859484 0.000000 C12H14N2O2 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 0 204.1405999999999 AuxInfo=1/0/N:15,16,5,6,7,8,11,12,9,10,14,13,3,4,2,1/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:30O1O1NNCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s3s5;s4;s4s7;s3;s4;s9;s10;s1s9s12;s2s10s11;s11;s12;s5;s5;s6;s6;s7;s7;s8;s8;s15;s16;s15;s16;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9429656 0.3872750 0.2805284 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= 7750 NPrTT= 39718 LenC2= 7122 LenP2D= 23888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.49D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 182 182 182 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -724.262749601588 -724.340015372696 -0.077265771109 -724.420065097367 -0.080049724671 -723.974546592429 0.445518504938 -724.542668709145 -0.568122116716 -724.570161582703 -0.027492873558 -724.573248515539 -0.003086932836 -724.573635262607 -0.000386747068 -724.573648061727 -0.000012799120 -724.573648328119 -0.000000266392 -724.573487419845 0.000160908274 -724.573487570855 -0.000000151010 -724.573486968523 0.000000602332 -724.573487789865 -0.000000821342 -724.573487860558 -0.000000070693 -724.573487867192 -0.000000006634 -724.573487867589 -0.000000000397 -724.573487867649 -0.000000000060 -724.573487867643 0.000000000006 -724.573487868 19 7.211591340592e+02 -3.854018773067e+03 1.326014630836e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327387. IVT= 127586 IEndB= 127586 NGot= 2818572288 MDV= 2660620442 LenX= 2660620442 LenY= 2660584657 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 2818571796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208727. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.11D-15 1.08D-09 XBig12= 1.33D+03 3.17D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.11D-15 1.08D-09 XBig12= 6.76D+02 4.02D+00. 90 vectors produced by pass 2 Test12= 8.11D-15 1.08D-09 XBig12= 1.56D+00 1.06D-01. 90 vectors produced by pass 3 Test12= 8.11D-15 1.08D-09 XBig12= 6.66D-04 3.00D-03. 62 vectors produced by pass 4 Test12= 8.11D-15 1.08D-09 XBig12= 4.94D-08 1.86D-05. 6 vectors produced by pass 5 Test12= 8.11D-15 1.08D-09 XBig12= 3.70D-12 1.38D-07. 2 vectors produced by pass 6 Test12= 8.11D-15 1.08D-09 XBig12= 1.52D-15 4.27D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 430 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.768 26.943 169.367 -6.007 -3.482 83.233 599.382 247.924 461.275 -53.784 -39.234 145.714 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1320.800S Fri Sep 1 16:08:47 2017 -18.74353 -18.74352 -14.04133 -14.04132 -9.98120 -9.98118 -9.96208 -9.96205 -9.95451 -9.95451 -9.94879 -9.94878 -9.91143 -9.91141 -9.88452 -9.88451 -0.94115 -0.93760 -0.91575 -0.91427 -0.77545 -0.74464 -0.67817 -0.67571 -0.63729 -0.58543 -0.58147 -0.58036 -0.56409 -0.52130 -0.50474 -0.48597 -0.46583 -0.46285 -0.45937 -0.45081 -0.38961 -0.37283 -0.36879 -0.36419 -0.35724 -0.35590 -0.35255 -0.35154 -0.34040 -0.33904 -0.33654 -0.33419 -0.32518 -0.31317 -0.30797 -0.30183 -0.28250 -0.27195 -0.20486 -0.19971 -0.19621 -0.17840 -0.12608 -0.02703 -0.00759 0.04059 0.04575 0.05822 0.07009 0.07503 0.07699 0.09072 0.09366 0.10609 0.11939 0.12639 0.14396 0.14588 0.15107 0.15538 0.16456 0.18273 0.18578 0.18884 0.19569 0.20436 0.20548 0.20550 0.22074 0.22984 0.23638 0.23716 0.24017 0.24539 0.25105 0.25200 0.25771 0.25843 0.27136 0.28480 0.29741 0.30109 0.30938 0.31950 0.33145 0.33817 0.34300 0.35020 0.35489 0.36777 0.37326 0.38021 0.38220 0.39945 0.40515 0.41670 0.42830 0.44012 0.45015 0.45999 0.46260 0.47824 0.47865 0.50182 0.50641 0.53159 0.54834 0.55427 0.56957 0.58237 0.58462 0.59015 0.60717 0.66284 0.69103 0.70731 0.74266 0.75417 0.77078 0.82291 0.82842 0.85015 0.85979 0.87688 0.87830 0.89315 0.90808 0.92132 0.94387 0.95546 0.96704 0.96788 1.02369 1.02968 1.03959 1.05945 1.07699 1.09518 1.10047 1.12720 1.13443 1.14628 1.15528 1.18044 1.18527 1.20505 1.22485 1.23623 1.25414 1.25800 1.29072 1.31901 1.38096 1.49692 1.68512 1.75259 22.28908 22.45706 22.46329 22.55925 22.56456 22.56880 22.60328 22.61899 22.63804 22.64770 22.74961 22.79373 31.48760 31.53518 41.55481 41.58600 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 O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.227155 -0.227132 -0.129091 -0.129107 -0.382367 -0.417590 -0.382362 -0.417586 0.137062 0.136968 0.254317 0.254350 -0.144018 -0.144105 -0.815040 -0.815044 0.263510 0.245186 0.245317 0.244146 0.245182 0.263511 0.244136 0.245318 0.228733 0.220696 0.276366 0.228743 0.220693 0.276363 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 O O N N C C C C C C C C C C C C -0.227155 -0.227132 -0.129091 -0.129107 0.126329 0.071873 0.126331 0.071868 0.137062 0.136968 0.254317 0.254350 -0.144018 -0.144105 -0.089248 -0.089242 0.00000 1.26789325e-06 -6.98711319e-05 1.63753094e-04 2.45768117e+02 2.69425673e+01 1.69366896e+02 -6.00720979e+00 -3.48174738e+00 8.32330423e+01 -5.4171 -0.0008 -0.0006 -0.0004 7.8588 11.3257 44.1329 83.2287 87.3792 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.1329 83.2287 87.3775 115.2902 118.2782 128.4027 131.3997 146.8062 161.1430 179.3541 191.4960 242.9870 285.5816 287.1450 319.3030 329.1752 387.1824 393.1618 413.2490 424.4755 479.9017 503.2383 516.9503 575.0699 723.8433 737.4185 763.2597 784.7602 789.0399 799.7349 817.1831 871.1379 921.4153 927.1310 958.7531 986.8139 999.8481 1016.4116 1037.1887 1037.7088 1057.5366 1076.0068 1086.2886 1100.9373 1104.4381 1106.1288 1110.7239 1119.8223 1130.1823 1135.1998 1142.3393 1187.3596 1331.3673 1345.6966 1387.7713 1389.5077 1421.5508 1422.3023 1460.1479 1460.6118 1463.9462 1465.8045 1478.5113 1479.5014 1482.7554 1483.2058 1510.2816 1526.2614 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