Gaussian 09 GINC-KIMIK2030 CBGUSER 000129719 EM64L-G09RevD.01 5-Jul-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 215.5721999999999 0 1 AuxInfo=1/0/N:10,12,13,9,11,15,7,6,8,14,1,4,5,2,3/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2,15.1/rA:26ClOO1N2NC3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;s4;;s4s6;s1s6;s6;s7;s8;s9;s11s12;s3s5;s2s14;s9;s10;s10;s10;s11;s12;s13;s5;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12285.inp" -scrdir="/scratch/" chk=000129719.chk nprocshared=4 mem=7GB #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 000129719 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 5 5 6 6 6 7 8 9 9 10 10 10 11 11 12 12 13 14 15 15 8 15 26 14 5 7 14 23 7 8 9 10 11 12 16 17 18 19 13 20 13 21 22 15 24 25 1.7271 1.4118 0.9724 1.2283 1.3503 1.3004 1.3831 1.0136 1.4893 1.3786 1.3805 1.5161 1.395 1.395 1.0861 1.0937 1.0936 1.094 1.3948 1.087 1.3947 1.086 1.086 1.513 1.0944 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 5 4 4 14 7 7 8 4 4 6 1 1 6 6 6 12 7 7 7 17 17 18 8 8 13 9 9 13 11 11 12 3 3 5 2 2 2 14 14 24 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 26 7 14 23 23 8 9 9 6 10 10 6 11 11 12 16 16 17 18 19 18 19 19 13 20 20 13 21 21 12 22 22 5 15 15 14 24 25 24 25 25 107.2137 118.0709 118.5551 119.2847 122.1601 120.8467 116.9092 122.244 117.8379 124.523 117.6392 122.5773 118.5313 118.8914 118.858 121.5603 119.5817 109.7364 109.7829 110.7215 109.9043 108.3397 108.3276 120.0058 120.9207 119.0735 119.9981 120.0032 119.9987 120.0027 120.0165 119.9809 125.4631 122.8752 111.6616 110.6764 108.996 109.0078 109.2756 109.235 109.6353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 7 7 5 5 4 4 23 23 8 8 9 9 7 7 9 9 7 7 8 8 4 4 4 6 6 6 1 1 6 6 6 6 16 16 8 8 20 20 9 9 21 21 3 3 3 5 5 5 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 5 5 7 7 14 14 14 14 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 24 25 14 23 6 10 3 15 3 15 4 10 4 10 1 11 1 11 12 16 12 16 17 18 19 17 18 19 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11 22 2 24 25 2 24 25 -179.9251 59.8709 -59.7638 -179.9972 -0.0654 178.3827 -1.5614 -0.0032 -179.9002 -179.9329 0.1701 -89.8705 90.0775 90.0434 -90.0086 -0.1046 179.91 179.9862 0.0008 -179.9221 0.094 -0.0095 -179.9934 -59.6559 61.2364 -179.2024 120.3998 -118.7078 0.8534 -179.9753 0.0094 0.0107 179.9954 0.0067 -179.9982 179.9909 -0.014 -0.0134 179.9924 -179.9984 0.0074 0.0046 179.9988 -179.9905 0.0037 0.6687 120.7055 -119.3567 -179.4312 -59.3944 60.5434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 156 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 26 26 26 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= 6786 NPrTT= 34277 LenC2= 5994 LenP2D= 19684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.53D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00169 0.00277 0.00778 0.01458 0.01799 0.01989 0.02132 0.02153 0.02157 0.02160 0.02165 0.02213 0.02235 0.02264 0.02359 0.03003 0.03463 0.05065 0.06842 0.07052 0.07171 0.07415 0.10854 0.13745 0.14082 0.15124 0.15717 0.15992 0.16014 0.16019 0.16068 0.16161 0.16428 0.17157 0.20877 0.21993 0.22466 0.23100 0.24159 0.24775 0.26403 0.26598 0.27617 0.28733 0.31179 0.33368 0.34247 0.34398 0.34510 0.34725 0.35052 0.35157 0.35258 0.35281 0.35441 0.36958 0.38033 0.39873 0.42753 0.44092 0.44754 0.45843 0.46879 0.47883 0.49966 0.50912 0.52286 0.54538 0.56578 0.75197 0.90024 RFO step: Lambda=-3.81654389D-08. 1 2 3 0.00076699 0.00000152 0.00000000 0.00000124 0.00000005 0.00000005 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 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 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 3.47447 2.78137 1.86543 2.37627 2.61891 2.50404 2.63027 1.95083 2.81953 2.68172 2.69821 2.87493 2.66215 2.65885 2.06740 2.09546 2.09247 2.07535 2.66766 2.06677 2.67357 2.06897 2.06923 2.90654 2.09344 2.09439 1.93899 2.04805 2.11080 2.15687 2.01494 2.18742 2.06548 2.03027 1.99620 2.15924 2.12425 2.11775 2.02119 2.14236 2.12747 2.04315 2.11256 1.91940 1.95676 1.94721 1.88357 1.88238 1.87160 2.08342 2.08982 2.10980 2.09457 2.08997 2.09863 2.08769 2.08773 2.10770 2.21179 2.10823 1.96316 1.90859 1.94850 1.95046 1.87994 1.87690 1.89678 -3.07850 1.12607 -1.00244 3.07537 -0.10420 -3.10485 -0.05189 -0.04306 3.10247 3.13358 -0.00408 -2.53188 0.69637 0.61487 -2.44006 0.10715 -3.10315 -3.03951 0.03337 3.11037 -0.03644 -0.02653 3.10985 -0.83542 1.26022 -2.92337 2.21125 -1.97629 0.12331 3.06367 -0.05966 -0.01274 -3.13608 -0.00057 -3.13669 -3.13674 0.01032 -0.01611 3.13781 3.10702 -0.02225 0.02255 -3.13151 -3.12454 0.00458 -3.11439 -0.99380 1.04768 0.02353 2.14412 -2.09758 0.00000 0.00005 0.00000 0.00005 -0.00006 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00003 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00006 0.00001 -0.00001 0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00004 -0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00017 -0.00002 0.00013 -0.00002 0.00001 0.00006 0.00328 0.00343 0.00327 0.00006 0.00042 -0.00002 -0.00011 0.00009 0.00002 -0.00023 -0.00031 -0.00013 -0.00004 -0.00011 -0.00002 0.00002 0.00004 0.00000 0.00002 -0.00002 -0.00003 0.00000 -0.00002 0.00019 0.00019 0.00020 0.00010 0.00010 0.00010 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00051 0.00037 0.00044 0.00058 0.00044 0.00051 0.00000 0.00015 0.00000 0.00005 -0.00009 -0.00002 0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00004 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00007 -0.00010 0.00000 -0.00001 0.00003 -0.00001 -0.00003 0.00003 0.00001 0.00011 -0.00007 -0.00003 -0.00008 0.00005 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00004 0.00003 -0.00005 -0.00004 0.00004 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00009 -0.00006 0.00014 0.00002 -0.00013 -0.00027 0.00017 0.00009 0.00014 0.00102 0.00088 0.00098 0.00037 0.00086 0.00007 0.00029 0.00063 0.00060 0.00018 0.00015 0.00059 0.00038 0.00043 0.00021 0.00000 -0.00015 0.00017 0.00001 0.00004 0.00010 -0.00012 -0.00006 -0.00069 -0.00074 -0.00064 -0.00044 -0.00049 -0.00039 -0.00007 -0.00008 0.00008 0.00008 0.00013 0.00008 0.00007 0.00002 -0.00006 -0.00004 -0.00006 -0.00004 -0.00004 -0.00007 0.00001 -0.00001 -0.00016 -0.00020 0.00009 -0.00013 -0.00017 0.00012 -0.00002 0.00014 0.00000 0.00005 -0.00014 -0.00002 0.00004 0.00000 0.00000 -0.00003 0.00004 0.00003 0.00001 0.00001 -0.00001 0.00004 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 -0.00005 -0.00008 0.00006 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00004 -0.00005 -0.00006 0.00004 0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00003 0.00003 -0.00006 -0.00006 0.00005 -0.00001 -0.00003 0.00004 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00007 -0.00008 0.00015 -0.00015 -0.00015 -0.00014 0.00015 0.00010 0.00020 0.00430 0.00430 0.00425 0.00044 0.00128 0.00005 0.00018 0.00072 0.00061 -0.00005 -0.00016 0.00046 0.00034 0.00032 0.00019 0.00002 -0.00012 0.00017 0.00003 0.00001 0.00006 -0.00012 -0.00007 -0.00049 -0.00055 -0.00044 -0.00034 -0.00040 -0.00029 -0.00007 -0.00006 0.00006 0.00007 0.00012 0.00008 0.00007 0.00003 -0.00007 -0.00004 -0.00008 -0.00005 -0.00002 -0.00005 0.00001 -0.00001 0.00034 0.00017 0.00053 0.00044 0.00027 0.00063 3.47444 2.78152 1.86544 2.37632 2.61877 2.50402 2.63032 1.95084 2.81953 2.68169 2.69825 2.87496 2.66216 2.65885 2.06739 2.09550 2.09248 2.07532 2.66766 2.06677 2.67357 2.06898 2.06924 2.90651 2.09341 2.09434 1.93891 2.04811 2.11080 2.15690 2.01495 2.18742 2.06548 2.03027 1.99631 2.15919 2.12419 2.11769 2.02123 2.14238 2.12745 2.04314 2.11258 1.91940 1.95679 1.94724 1.88352 1.88232 1.87165 2.08341 2.08979 2.10984 2.09458 2.08998 2.09862 2.08769 2.08775 2.10768 2.21172 2.10815 1.96331 1.90844 1.94835 1.95032 1.88009 1.87700 1.89698 -3.07420 1.13037 -0.99819 3.07581 -0.10292 -3.10481 -0.05171 -0.04234 3.10308 3.13352 -0.00424 -2.53141 0.69671 0.61519 -2.43987 0.10717 -3.10327 -3.03935 0.03340 3.11038 -0.03638 -0.02665 3.10977 -0.83592 1.25967 -2.92381 2.21091 -1.97669 0.12302 3.06360 -0.05973 -0.01268 -3.13601 -0.00046 -3.13661 -3.13668 0.01036 -0.01617 3.13777 3.10694 -0.02230 0.02253 -3.13156 -3.12453 0.00457 -3.11404 -0.99363 1.04822 0.02398 2.14439 -2.09695 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000013 0.003808 0.000767 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.604477e-08 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 1 2 2 3 4 4 5 5 6 6 6 7 8 9 9 10 10 10 11 11 12 12 13 14 15 15 8 15 26 14 5 7 14 23 7 8 9 10 11 12 16 17 18 19 13 20 13 21 22 15 24 25 1.8386 1.4718 0.9871 1.2575 1.3859 1.3251 1.3919 1.0323 1.492 1.4191 1.4278 1.5213 1.4087 1.407 1.094 1.1089 1.1073 1.0982 1.4117 1.0937 1.4148 1.0949 1.095 1.5381 1.1078 1.1083 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 5 4 4 14 7 7 8 4 4 6 1 1 6 6 6 12 7 7 7 17 17 18 8 8 13 9 9 13 11 11 12 3 3 5 2 2 2 14 14 24 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 26 7 14 23 23 8 9 9 6 10 10 6 11 11 12 16 16 17 18 19 18 19 19 13 20 20 13 21 21 12 22 22 5 15 15 14 24 25 24 25 25 111.0961 117.3448 120.9397 123.5797 115.4478 125.33 118.3435 116.3259 114.3739 123.7151 121.7105 121.3382 115.8057 122.7483 121.895 117.0637 121.0406 109.9734 112.1142 111.567 107.9209 107.8527 107.2347 119.3712 119.7379 120.8825 120.0103 119.7463 120.2427 119.6156 119.6184 120.7622 126.7261 120.7927 112.4808 109.3539 111.6406 111.7529 107.7127 107.5385 108.6772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 26 7 7 5 5 4 4 23 23 8 8 9 9 7 7 9 9 7 7 8 8 4 4 4 6 6 6 1 1 6 6 6 6 16 16 8 8 20 20 9 9 21 21 3 3 3 5 5 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 15 15 15 5 5 7 7 14 14 14 14 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 14 24 25 14 23 6 10 3 15 3 15 4 10 4 10 1 11 1 11 12 16 12 16 17 18 19 17 18 19 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11 22 2 24 25 2 24 -176.3849 64.5189 -57.4354 176.2059 -5.9703 -177.895 -2.9732 -2.4671 177.7584 179.5406 -0.2338 -145.0659 39.8991 35.2297 -139.8052 6.139 -177.7976 -174.1513 1.9121 178.2108 -2.0881 -1.5201 178.181 -47.8663 72.205 -167.4966 126.6954 -113.2333 7.065 175.5355 -3.4185 -0.7301 -179.6841 -0.0329 -179.7192 -179.7222 0.5914 -0.9228 179.7833 178.0189 -1.275 1.2921 -179.4223 -179.0232 0.2625 -178.4412 -56.9406 60.0279 1.3484 122.849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 215.5721999999999 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H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 0.74381 1.22404 0.97451 1.00948 1.08946 0.92099 1.80064 1.78611 1.80207 0.22707 0.22813 0.22732 0.90122 0.71772 0.91523 0.88602 0.59909 0.94376 1.13231 0.85948 0.94778 0.90135 0.96180 1.34446 1.15325 0.17451 0.52147 0.41290 1.13252 0.85915 0.98259 0.83486 1.33303 1.00106 1.04770 0.42924 0.32929 0.21227 1.15984 0.83013 0.90307 0.74396 0.85096 0.90087 1.14534 -0.12031 0.24273 0.21611 1.15913 0.83107 0.83523 0.69977 0.94014 1.16981 1.01863 0.07601 0.44254 0.19626 1.17426 0.81378 0.75774 0.34331 0.89744 0.91907 0.82881 -0.08344 -0.24784 0.08314 1.17431 0.81401 0.75907 0.39509 0.89946 0.81057 0.87257 -0.04813 0.24965 0.13436 1.17432 0.81378 0.74319 0.70063 0.92405 0.81976 0.87154 0.12232 0.00566 0.21674 1.17435 0.81396 0.75567 0.52472 0.90980 0.91704 0.81205 0.11337 0.12577 0.23130 1.17415 0.81429 0.72617 0.69885 0.94831 0.92395 0.88218 0.28473 0.19089 0.15640 1.17435 0.81403 0.75450 0.49336 0.89066 0.92963 0.81167 0.03731 0.10603 0.20652 1.17438 0.81412 0.75666 0.50001 0.90064 0.92913 0.79690 0.03751 0.15003 0.17019 1.17438 0.81413 0.75709 0.51158 0.92171 0.90260 0.80086 0.15883 -0.01011 0.19662 1.17445 0.81419 0.79650 0.16975 0.89853 0.76549 0.85853 0.09327 0.14030 0.05738 1.17425 0.81421 0.74285 0.62568 0.82782 0.95624 0.87199 0.10797 0.17989 0.14369 0.51824 0.22649 0.51098 0.25238 0.51010 0.24470 0.50953 0.22150 0.51597 0.22793 0.51990 0.24113 0.51910 0.24086 0.50256 0.19784 0.51894 0.26878 0.51902 0.26996 0.49984 0.14975 0.9755 1.1190 -7.2041 7.3555 -74.4658 -92.6382 -96.2459 -11.2768 23.7795 2.9219 13.3175 -4.8549 -8.4626 -11.2768 23.7795 2.9219 -75.0509 -61.9772 -11.8410 0.6728 6.3001 -63.5679 6.3865 -10.8921 -3.8748 -3.3181 -3764.2665 -809.3750 -569.5021 -256.6759 445.4445 -102.3249 -13.6800 -22.5030 -18.0323 -920.9451 -972.5235 -233.8820 30.0918 -10.6086 -19.2851 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 0 215.5721999999999 AuxInfo=1/0/N:10,12,13,9,11,15,7,6,8,14,1,4,5,2,3/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2,15.1/rA:26ClOO1N2NC3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;s4;;s4s6;s1s6;s6;s7;s8;s9;s11s12;s3s5;s2s14;s9;s10;s10;s10;s11;s12;s13;s5;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.073239 0.000000 7.182359 3.636051 0.000000 4.418021 3.930138 2.862464 0.000000 5.292658 2.560315 2.368929 1.385865 0.000000 2.847515 6.032959 5.076459 2.369349 3.653654 0.000000 3.260723 4.564992 4.177958 1.325080 2.315928 1.492030 0.000000 1.838608 7.073027 6.385365 3.642150 4.844368 1.419106 2.586286 0.000000 4.141698 6.672981 4.981792 2.817586 4.163625 1.427830 2.507521 2.418624 0.000000 3.182799 4.291453 5.083741 2.511621 2.807073 2.631897 1.521346 3.225369 3.815390 0.000000 2.760457 8.419409 7.391956 4.804879 6.096765 2.482200 3.877334 1.408747 2.816275 4.587687 0.000000 4.635125 8.078529 6.200080 4.200618 5.559786 2.478160 3.818275 2.801838 1.407001 5.020402 2.443030 0.000000 4.090510 8.864071 7.314577 5.030097 6.397734 2.869060 4.359102 2.434775 2.443875 5.336697 1.411666 1.414793 0.000000 6.591797 2.456104 1.257469 2.416910 1.391881 4.783890 3.599951 6.042470 5.011349 4.193323 7.208918 6.354427 7.344520 0.000000 7.561379 1.471839 2.434574 3.749466 2.437253 6.082891 4.744057 7.269565 6.451671 4.931143 8.521815 7.823393 8.766890 1.538076 0.000000 5.000161 6.188030 4.164346 2.490378 3.705235 2.158012 2.655977 3.401708 1.094022 4.021278 3.910046 2.182657 3.442668 4.331592 5.797034 0.000000 4.256137 3.751019 4.933034 2.776014 2.678582 3.388802 2.167155 4.172126 4.328649 1.108867 5.474937 5.593610 6.077324 3.950232 4.489400 4.302677 0.000000 3.186208 4.046507 5.296846 2.953764 2.975501 3.332024 2.192920 3.721692 4.614968 1.107286 5.121240 5.805089 6.017960 4.304093 4.841151 4.843369 1.792006 0.000000 2.711972 5.315879 6.092729 3.396260 3.874363 2.724233 2.179203 2.908727 3.955855 1.098229 4.158158 4.952212 5.034386 5.257792 6.010631 4.378948 1.783920 1.775610 0.000000 2.841649 9.227170 8.385052 5.754566 6.998147 3.462050 4.754331 2.170077 3.909664 5.265888 1.093689 3.441225 2.184922 8.152959 9.417070 5.003226 6.206265 5.678092 4.704131 0.000000 5.729241 8.678938 6.452663 4.851247 6.162004 3.463079 4.676828 3.896629 2.169560 5.933599 3.437741 1.094854 2.181900 6.782807 8.280187 2.514405 6.397213 6.757164 5.920361 4.352274 0.000000 4.930881 9.951631 8.277851 6.098226 7.472110 3.963994 5.453901 3.426385 3.440523 6.404162 2.172487 2.187553 1.094991 8.378626 9.822091 4.356488 7.138099 7.078569 6.038958 2.514323 2.526303 0.000000 5.236419 1.981207 3.233951 2.137510 1.032337 4.064494 2.587144 5.099929 4.808338 2.471010 6.441899 6.206395 6.913959 2.058612 2.472434 4.477830 2.173296 2.431464 3.555009 7.260781 6.896446 8.005980 0.000000 8.408968 2.143858 2.716878 4.403783 3.167860 6.714791 5.423982 7.981339 6.923399 5.623324 9.188222 8.271790 9.317686 2.151671 1.107798 6.148618 5.028184 5.675970 6.662967 10.131386 8.622580 10.351716 3.257659 0.000000 8.035393 2.145630 2.733549 4.368464 3.149294 6.702203 5.412580 7.828333 7.083707 5.669408 9.067598 8.420684 9.333680 2.149743 1.108301 6.458060 5.367039 5.427511 6.764883 9.931082 8.873190 10.375211 3.232642 1.800529 0.000000 7.863743 0.987144 4.428178 4.913522 3.545650 6.985021 5.506046 7.981598 7.654718 5.102804 9.345084 9.060684 9.828861 3.329067 2.046135 7.168974 4.516952 4.765661 6.080601 10.122897 9.662975 10.918799 2.920686 2.467957 2.428044 0.000000 0.9635086 0.2555992 0.2102389 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= 173 173 173 173 173 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 34277 LenC2= 5996 LenP2D= 19669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.88D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 173 174 174 174 174 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1106.34262356314 -1106.12861111044 0.214012452706 -1106.56352290266 -0.434911792226 -1106.61707800861 -0.053555105952 -1106.68289936147 -0.065821352858 -1106.68823877959 -0.005339418116 -1106.68898032405 -0.000741544458 -1106.68907768406 -0.000097360014 -1106.68909011563 -0.000012431569 -1106.68909246385 -0.000002348218 -1106.68929029184 -0.000197827989 -1106.68929032544 -0.000000033609 -1106.68929033562 -0.000000010180 -1106.68929057329 -0.000000237662 -1106.68929058580 -0.000000012509 -1106.68929058639 -0.000000000594 -1106.68929058647 -0.000000000076 -1106.68929058649 -0.000000000020 -1106.68929058652 -0.000000000031 -1106.68929059 19 1.103491283997e+03 -4.683066822855e+03 1.433002381262e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.83801312e-01 4.40247765e-01 -2.83430952e+00 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 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.018950064 0.037229169 0.003802052 -0.007940758 -0.009430324 0.026989835 0.006216288 -0.010923757 0.028184769 0.020868411 -0.005648707 0.017527471 -0.001475801 0.000109037 -0.006111182 -0.043797432 0.002589743 -0.013369280 0.006799423 0.005437429 -0.006890523 0.028898944 -0.017536701 0.005957206 0.015339360 -0.017733378 -0.000676822 0.004755626 -0.001678249 0.006290682 0.011512733 0.008490440 0.007566853 0.006408613 -0.014619444 -0.002719122 0.008184960 -0.002098325 0.002928015 -0.018847228 0.003272493 -0.006621737 -0.000122285 0.004746358 -0.012377661 -0.005525254 -0.002023064 -0.002022588 -0.005557307 -0.003738060 -0.008592335 -0.004706795 0.008657342 -0.004384247 0.002589262 0.000913130 -0.002161154 0.000882721 0.005277792 0.002503374 0.002760961 -0.005829478 -0.000415826 0.005623331 -0.000143725 0.002554422 -0.008908429 0.005005214 -0.011721622 0.005966581 0.011787699 -0.008756442 0.005286244 -0.003986146 -0.014351169 -0.016262106 0.001873511 -0.003132968 0.043797432 0.011895812 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1106.73029863971 -1106.73033038911 -0.000031749403 -1106.73033072537 -0.000000336259 -1106.73033066109 0.000000064280 -1106.73033087180 -0.000000210712 -1106.73033088092 -0.000000009120 -1106.73033088113 -0.000000000207 -1106.73033088116 -0.000000000034 -1106.73033088118 -0.000000000019 -1106.73033088 9 1.102382051841e+03 -4.653022134676e+03 1.418799234782e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.706327 -18.795139 -18.741055 -14.059116 -14.038337 -10.008257 -9.972845 -9.972519 -9.958802 -9.936680 -9.922493 -9.920388 -9.914876 -9.914547 -9.908631 -9.185434 -7.011034 -6.997628 -6.997154 -0.971975 -0.952868 -0.920696 -0.817131 -0.787424 -0.760671 -0.704912 -0.677473 -0.668473 -0.660674 -0.587964 -0.558464 -0.537771 -0.531899 -0.486401 -0.480900 -0.446403 -0.438971 -0.432889 -0.417619 -0.411114 -0.397788 -0.393632 -0.384492 -0.365189 -0.361440 -0.352953 -0.346588 -0.327702 -0.322652 -0.318927 -0.302644 -0.291368 -0.270470 -0.256110 -0.246583 -0.233430 -0.224821 -0.208911 -0.201533 -0.082026 -0.047954 -0.031603 -0.020390 -0.001520 0.006475 0.074267 0.088628 0.090079 0.107220 0.115028 0.116727 0.126653 0.132131 0.138362 0.141338 0.146442 0.165370 0.171488 0.176458 0.185958 0.196813 0.213381 0.221403 0.228532 0.241204 0.247215 0.267584 0.270194 0.277968 0.286072 0.287688 0.304731 0.310007 0.327246 0.332421 0.336199 0.341945 0.349026 0.359898 0.373775 0.382483 0.383636 0.390630 0.394285 0.405347 0.411112 0.420105 0.426617 0.448437 0.459207 0.484760 0.497481 0.513594 0.524050 0.546886 0.553304 0.563696 0.578971 0.593781 0.616058 0.617369 0.625463 0.637494 0.646501 0.687103 0.701650 0.702604 0.713232 0.719763 0.748040 0.781431 0.805217 0.822120 0.830591 0.860594 0.875709 0.901774 0.909109 0.929691 0.947599 0.966716 0.970277 1.008167 1.024645 1.060571 1.072941 1.092329 1.098924 1.113672 1.124622 1.159389 1.172449 1.203443 1.255319 1.291428 1.321116 1.347064 1.445718 1.482201 1.617392 1.672051 5.883880 5.908886 5.952623 8.834403 22.284411 22.377377 22.510863 22.544804 22.558495 22.578162 22.627547 22.658463 22.675058 22.767475 31.438866 31.528720 41.446462 41.541300 217.739523 137.016842 29.119296 29.117561 22.044710 22.046395 15.957665 15.955748 15.958465 15.955416 15.954135 15.954673 15.956073 15.954662 15.955358 15.955414 21.398008 20.479252 20.497112 20.497277 2.310308 2.539999 2.356492 1.858380 2.113805 2.198697 1.706204 1.681021 1.891549 1.627215 1.644537 1.511647 1.580610 1.783172 1.694530 1.472806 1.441916 1.102256 1.478546 1.527004 1.425883 1.337230 1.231601 1.485983 1.330623 1.369561 2.192145 1.234119 1.829873 1.790503 1.527429 1.766813 1.770896 2.360291 1.863658 1.662933 1.872035 1.642952 2.398951 1.802789 1.727420 1.489675 1.919369 2.548859 1.995910 1.649082 1.416804 1.730461 1.973557 1.766838 1.308989 1.274613 1.595110 1.173572 1.251274 1.252934 1.284431 1.435015 1.965819 1.318179 1.655272 1.556980 1.141045 1.275564 1.614456 1.325599 1.415199 1.195137 1.394299 1.595164 1.570239 1.966632 1.710197 1.419106 1.441202 2.056573 1.427345 1.814533 2.021081 1.565792 1.902308 1.948425 1.773581 1.658931 2.240239 1.803516 1.646884 1.891054 2.128561 2.140599 2.266572 2.032003 2.927642 2.457495 2.640629 2.818790 2.389669 2.165520 2.298509 2.383071 2.779371 2.166455 2.441795 2.234960 2.078696 3.045862 2.571254 2.809514 2.538311 2.427986 2.706006 2.707804 2.771753 2.759461 3.080041 3.119669 2.892517 2.920560 2.967459 2.834418 2.859741 2.896010 2.853855 2.980751 2.945385 2.609287 2.765513 2.731543 2.734125 2.720473 2.739582 3.053562 2.844212 2.891668 3.002836 2.780941 3.928481 2.732087 3.203033 3.714437 4.867241 5.021220 16.517860 16.578887 16.512702 34.875636 57.411027 57.411937 57.412498 57.383508 57.405088 57.406091 57.390231 57.393572 57.392136 57.381697 80.091466 80.049602 105.851087 105.845971 561.956956 1.102382051841D+03 PT6772.900S Wed Jul 5 06:36:11 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 Cl O O N N C C C C C C C C C C H H H H H H H H H H H 0.003324 -0.409303 -0.161715 0.127293 -0.368568 0.513714 -0.060970 -0.391984 -0.378047 -0.799935 -0.218067 -0.229562 -0.227688 0.231601 -0.444584 0.255270 0.236632 0.245200 0.268967 0.256100 0.238978 0.240040 0.299605 0.212281 0.211017 0.350402 0.00000 -10.00826 -9.97284 -9.97252 -9.95880 -9.93668 -9.92249 -9.92039 -9.91488 -9.91455 -9.90863 -9.18543 -7.01103 -6.99763 -6.99715 -0.97197 -0.95287 -0.92070 -0.81713 -0.78742 -0.76067 -0.70491 -0.67747 -0.66847 -0.66067 -0.58796 -0.55846 -0.53777 -0.53190 -0.48640 -0.48090 -0.44640 -0.43897 -0.43289 -0.41762 -0.41111 -0.39779 -0.39363 -0.38449 -0.36519 -0.36144 -0.35295 -0.34659 -0.32770 -0.32265 -0.31893 -0.30264 -0.29137 -0.27047 -0.25611 -0.24658 -0.23343 -0.22482 -0.20891 -0.20153 -0.08203 -0.04795 -0.03160 -0.02039 -0.00152 0.00648 0.07427 0.08863 0.09008 0.10722 0.11503 0.11673 0.12665 0.13213 0.13836 0.14134 0.14644 0.16537 0.17149 0.17646 0.18596 0.19681 0.21338 0.22140 0.22853 0.24120 0.24721 0.26758 0.27019 0.27797 0.28607 0.28769 0.30473 0.31001 0.32725 0.33242 0.33620 0.34194 0.34903 0.35990 0.37378 0.38248 0.38364 0.39063 0.39429 0.40535 0.41111 0.42010 0.42662 0.44844 0.45921 0.48476 0.49748 0.51359 0.52405 0.54689 0.55330 0.56370 0.57897 0.59378 0.61606 0.61737 0.62546 0.63749 0.64650 0.68710 0.70165 0.70260 0.71323 0.71976 0.74804 0.78143 0.80522 0.82212 0.83059 0.86059 0.87571 0.90177 0.90911 0.92969 0.94760 0.96672 0.97028 1.00817 1.02464 1.06057 1.07294 1.09233 1.09892 1.11367 1.12462 1.15939 1.17245 1.20344 1.25532 1.29143 1.32112 1.34706 1.44572 1.48220 1.61739 1.67205 5.88388 5.90889 5.95262 8.83440 22.28441 22.37738 22.51086 22.54480 22.55850 22.57816 22.62755 22.65846 22.67506 22.76747 31.43887 31.52872 41.44646 41.54130 217.73952 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 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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 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 0.74383 1.22402 0.97469 1.01009 1.08747 0.93092 1.80316 1.78586 1.79852 0.22713 0.22883 0.22798 0.92983 0.70603 0.86547 0.95826 0.65712 0.90368 1.13230 0.85960 0.93766 0.90808 1.10793 1.26929 1.07375 0.40164 0.47953 0.34032 1.13254 0.85916 0.97890 0.84857 1.31655 1.02239 1.03195 0.44366 0.33111 0.25389 1.15992 0.83006 0.90139 0.80034 0.82704 0.92112 1.11198 -0.05533 0.26121 0.23407 1.15919 0.83108 0.83470 0.72419 0.91736 1.12562 1.05066 0.08478 0.40441 0.25850 1.17436 0.81387 0.75474 0.43937 0.89337 0.88084 0.82763 -0.15653 -0.16192 0.10267 1.17439 0.81403 0.76525 0.37972 0.88845 0.80292 0.86337 -0.05979 0.22728 0.06345 1.17451 0.81380 0.74243 0.74255 0.94957 0.75863 0.81573 0.08644 0.01490 0.21588 1.17442 0.81398 0.75797 0.55874 0.94584 0.87379 0.78108 0.11705 0.14744 0.16683 1.17417 0.81431 0.72241 0.71820 0.94490 0.92126 0.87319 0.26819 0.19796 0.16733 1.17438 0.81408 0.75452 0.51100 0.91024 0.89820 0.80826 0.06831 0.11978 0.16973 1.17440 0.81415 0.75488 0.52256 0.90803 0.89470 0.80715 -0.02241 0.15991 0.22296 1.17443 0.81416 0.75770 0.52541 0.93767 0.86786 0.79474 0.12618 0.03612 0.18809 1.17453 0.81425 0.79791 0.20641 0.88321 0.77186 0.83379 0.10504 0.13450 0.07598 1.17440 0.81420 0.74878 0.63441 0.93037 0.91008 0.75599 0.17791 0.17713 0.07128 0.50985 0.21343 0.50586 0.26468 0.50379 0.24201 0.50718 0.22590 0.51154 0.23297 0.51473 0.24939 0.51473 0.24894 0.47884 0.13146 0.50944 0.25157 0.50911 0.25287 0.48237 0.14520 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 Cl O O N N C C C C C C C C C C H H H H H H H H H H H -0.062896 -0.510105 -0.218717 0.008205 -0.390501 0.431623 0.080932 -0.314446 -0.337129 -0.801919 -0.228485 -0.236330 -0.222361 0.202530 -0.394543 0.276721 0.229462 0.254208 0.266914 0.255489 0.235879 0.236333 0.389705 0.238986 0.238018 0.372425 0.00000 -7.24639095e-01 2.75454638e-01 -1.44464604e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8418 0.7001 -3.6719 4.1672 -60.3267 -95.9461 -98.3143 -10.8249 15.6739 0.4844 24.5357 -11.0838 -13.4520 -10.8249 15.6739 0.4844 -182.6152 -57.3364 68.1750 -22.4147 2.5990 -4.0493 -21.7799 -8.7899 30.8514 -12.4114 -3473.0413 -848.5092 -725.7837 -311.6529 338.9494 -203.8247 257.5231 68.4264 275.2221 -945.1363 -940.0311 -261.6360 65.8026 52.7645 -108.1887 0 -1106.7303309 7.961E-9 2.767E-5 18.2417009,-8.2405025,-10.0011984,-8.0480327,11.6531906,0.3601205 C01 [X(C10H11Cl1N2O2)] -0.7246391 0.2754546 -1.444646 @ -0.000006191 0.000001998 -0.000011759 0.000014929 0.000019333 -0.000040385 0.000007030 -0.000013713 0.000058871 -0.000080457 0.000006267 -0.000046251 0.000083014 0.000018160 0.000029663 0.000011661 0.000030451 -0.000033542 0.000027610 -0.000026099 0.000037586 -0.000009065 -0.000010155 -0.000008377 -0.000012636 -0.000017611 0.000018416 0.000023850 0.000013398 -0.000003634 0.000012229 -0.000004651 -0.000000176 0.000006742 0.000004364 0.000000304 0.000001011 0.000008876 -0.000006403 -0.000022166 0.000033032 -0.000076302 -0.000035698 -0.000044895 0.000125164 0.000004847 0.000007811 0.000003278 -0.000016735 -0.000018997 -0.000004767 -0.000011586 -0.000001180 -0.000010494 -0.000019290 -0.000009887 -0.000002462 -0.000001978 0.000003626 -0.000012778 0.000005963 0.000005465 0.000002827 0.000001784 0.000002815 -0.000003716 0.000008533 -0.000015003 -0.000000454 0.000007827 -0.000002354 -0.000000372 0.000003338 0.000009763 -0.000028400 -0.000004565 -0.000000812 0.000014162 215.5721999999999 AuxInfo=1/0/N:10,12,13,9,11,15,7,6,8,14,1,4,5,2,3/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2,15.1/rA:26ClOO1N2NC3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;s4;;s4s6;s1s6;s6;s7;s8;s9;s11s12;s3s5;s2s14;s9;s10;s10;s10;s11;s12;s13;s5;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000129719 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H11ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 215.5721999999999 0 1 AuxInfo=1/0/N:10,12,13,9,11,15,7,6,8,14,1,4,5,2,3/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2,15.1/rA:26ClOO1N2NC3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;s4;;s4s6;s1s6;s6;s7;s8;s9;s11s12;s3s5;s2s14;s9;s10;s10;s10;s11;s12;s13;s5;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6597.inp" -scrdir="/scratch/" chk=000129719-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000129719 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000146 0.000048 0.052983 0.015644 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.858950e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1025.1105205646 180 416 180 59 59 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 26 26 26 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 0 215.5721999999999 AuxInfo=1/0/N:10,12,13,9,11,15,7,6,8,14,1,4,5,2,3/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2,15.1/rA:26ClOO1N2NC3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;s4;;s4s6;s1s6;s6;s7;s8;s9;s11s12;s3s5;s2s14;s9;s10;s10;s10;s11;s12;s13;s5;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.073239 0.000000 7.182359 3.636051 0.000000 4.418020 3.930138 2.862464 0.000000 5.292658 2.560315 2.368929 1.385866 0.000000 2.847515 6.032959 5.076459 2.369348 3.653654 0.000000 3.260722 4.564992 4.177959 1.325080 2.315929 1.492030 0.000000 1.838608 7.073027 6.385365 3.642150 4.844369 1.419106 2.586286 0.000000 4.141698 6.672981 4.981791 2.817585 4.163624 1.427830 2.507521 2.418624 0.000000 3.182798 4.291453 5.083741 2.511622 2.807074 2.631897 1.521346 3.225370 3.815390 0.000000 2.760457 8.419409 7.391956 4.804878 6.096765 2.482200 3.877334 1.408747 2.816275 4.587686 0.000000 4.635125 8.078529 6.200080 4.200618 5.559786 2.478160 3.818275 2.801838 1.407002 5.020402 2.443030 0.000000 4.090511 8.864071 7.314577 5.030097 6.397734 2.869061 4.359103 2.434775 2.443875 5.336697 1.411666 1.414792 0.000000 6.591797 2.456103 1.257469 2.416910 1.391881 4.783889 3.599951 6.042470 5.011349 4.193324 7.208919 6.354428 7.344520 0.000000 7.561378 1.471838 2.434574 3.749466 2.437253 6.082890 4.744057 7.269565 6.451670 4.931143 8.521815 7.823393 8.766890 1.538076 0.000000 5.000161 6.188030 4.164346 2.490378 3.705235 2.158012 2.655978 3.401707 1.094021 4.021279 3.910045 2.182657 3.442668 4.331593 5.797034 0.000000 4.256138 3.751020 4.933034 2.776014 2.678582 3.388802 2.167155 4.172127 4.328649 1.108868 5.474937 5.593610 6.077324 3.950232 4.489399 4.302677 0.000000 3.186208 4.046507 5.296846 2.953764 2.975502 3.332024 2.192920 3.721693 4.614968 1.107286 5.121240 5.805089 6.017960 4.304094 4.841150 4.843369 1.792007 0.000000 2.711972 5.315879 6.092728 3.396260 3.874364 2.724232 2.179203 2.908727 3.955855 1.098229 4.158158 4.952212 5.034387 5.257792 6.010631 4.378948 1.783921 1.775610 0.000000 2.841649 9.227170 8.385052 5.754566 6.998147 3.462050 4.754331 2.170077 3.909665 5.265888 1.093690 3.441225 2.184923 8.152959 9.417070 5.003227 6.206266 5.678093 4.704131 0.000000 5.729241 8.678938 6.452663 4.851247 6.162004 3.463080 4.676828 3.896629 2.169560 5.933599 3.437741 1.094855 2.181900 6.782808 8.280187 2.514405 6.397213 6.757164 5.920361 4.352274 0.000000 4.930881 9.951630 8.277850 6.098226 7.472109 3.963994 5.453901 3.426384 3.440524 6.404162 2.172487 2.187553 1.094991 8.378626 9.822090 4.356488 7.138099 7.078569 6.038957 2.514324 2.526303 0.000000 5.236419 1.981207 3.233951 2.137511 1.032337 4.064494 2.587145 5.099930 4.808338 2.471011 6.441899 6.206395 6.913960 2.058612 2.472433 4.477830 2.173296 2.431465 3.555009 7.260782 6.896447 8.005980 0.000000 8.408968 2.143858 2.716877 4.403783 3.167860 6.714790 5.423981 7.981339 6.923398 5.623325 9.188221 8.271789 9.317686 2.151670 1.107798 6.148618 5.028184 5.675970 6.662967 10.131385 8.622580 10.351715 3.257658 0.000000 8.035393 2.145630 2.733550 4.368465 3.149294 6.702203 5.412581 7.828333 7.083707 5.669409 9.067599 8.420685 9.333681 2.149743 1.108302 6.458061 5.367039 5.427511 6.764883 9.931083 8.873191 10.375211 3.232642 1.800529 0.000000 7.863743 0.987144 4.428177 4.913522 3.545650 6.985020 5.506046 7.981599 7.654718 5.102805 9.345084 9.060684 9.828861 3.329066 2.046134 7.168974 4.516953 4.765661 6.080602 10.122897 9.662975 10.918799 2.920686 2.467956 2.428043 0.000000 C10H11ClN2O2 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 0 215.5721999999999 AuxInfo=1/0/N:10,12,13,9,11,15,7,6,8,14,1,4,5,2,3/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2,15.1/rA:26ClOO1N2NC3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;s4;;s4s6;s1s6;s6;s7;s8;s9;s11s12;s3s5;s2s14;s9;s10;s10;s10;s11;s12;s13;s5;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9635087 0.2555992 0.2102389 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= 6786 NPrTT= 34277 LenC2= 5996 LenP2D= 19669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.88D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 173 174 174 174 174 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1106.42572995060 -1105.64193232438 0.783797626229 -1106.24558838766 -0.603656063286 -1106.66131042667 -0.415722039011 -1106.68583174079 -0.024521314120 -1106.72698150017 -0.041149759382 -1106.72927107952 -0.002289579345 -1106.72994304611 -0.000671966593 -1106.73015548898 -0.000212442870 -1106.73018952495 -0.000034035971 -1106.73019723647 -0.000007711516 -1106.73037076096 -0.000173524486 -1106.73037068653 0.000000074428 -1106.73037088373 -0.000000197198 -1106.73037103444 -0.000000150714 -1106.73037107029 -0.000000035853 -1106.73037107265 -0.000000002363 -1106.73037107278 -0.000000000122 -1106.73037107281 -0.000000000033 -1106.73037107279 0.000000000015 -1106.73037107 20 1.102381902695e+03 -4.653022006210e+03 1.418799211878e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662840. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.81D-15 1.23D-09 XBig12= 5.38D+02 1.90D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.81D-15 1.23D-09 XBig12= 1.33D+02 2.27D+00. 78 vectors produced by pass 2 Test12= 8.81D-15 1.23D-09 XBig12= 4.99D-01 6.43D-02. 78 vectors produced by pass 3 Test12= 8.81D-15 1.23D-09 XBig12= 4.47D-04 2.21D-03. 59 vectors produced by pass 4 Test12= 8.81D-15 1.23D-09 XBig12= 8.72D-08 2.71D-05. 12 vectors produced by pass 5 Test12= 8.81D-15 1.23D-09 XBig12= 6.78D-12 3.65D-07. 2 vectors produced by pass 6 Test12= 8.81D-15 1.23D-09 XBig12= 1.28D-15 4.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 385 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.725 1.289 154.925 2.510 0.340 72.416 393.996 -26.830 321.767 10.680 -2.084 118.044 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1187.800S Wed Jul 5 06:41:11 2017 -100.70633 -18.79515 -18.74105 -14.05912 -14.03834 -10.00825 -9.97285 -9.97252 -9.95881 -9.93668 -9.92250 -9.92039 -9.91488 -9.91455 -9.90863 -9.18543 -7.01103 -6.99763 -6.99715 -0.97198 -0.95287 -0.92070 -0.81713 -0.78743 -0.76068 -0.70491 -0.67747 -0.66847 -0.66067 -0.58796 -0.55846 -0.53777 -0.53190 -0.48640 -0.48090 -0.44640 -0.43897 -0.43289 -0.41762 -0.41111 -0.39779 -0.39363 -0.38449 -0.36519 -0.36144 -0.35295 -0.34659 -0.32770 -0.32265 -0.31893 -0.30264 -0.29137 -0.27047 -0.25611 -0.24658 -0.23343 -0.22482 -0.20891 -0.20153 -0.08203 -0.04795 -0.03160 -0.02039 -0.00152 0.00647 0.07427 0.08863 0.09008 0.10722 0.11503 0.11672 0.12665 0.13213 0.13836 0.14134 0.14644 0.16537 0.17149 0.17646 0.18596 0.19682 0.21337 0.22141 0.22853 0.24122 0.24722 0.26751 0.27019 0.27797 0.28607 0.28767 0.30471 0.31001 0.32723 0.33242 0.33620 0.34195 0.34903 0.35990 0.37378 0.38248 0.38362 0.39061 0.39427 0.40529 0.41111 0.42012 0.42663 0.44843 0.45923 0.48477 0.49748 0.51359 0.52408 0.54690 0.55330 0.56369 0.57896 0.59379 0.61606 0.61737 0.62546 0.63749 0.64652 0.68712 0.70165 0.70262 0.71324 0.71976 0.74805 0.78144 0.80524 0.82215 0.83059 0.86059 0.87571 0.90178 0.90912 0.92970 0.94760 0.96672 0.97027 1.00816 1.02464 1.06055 1.07296 1.09232 1.09892 1.11367 1.12462 1.15941 1.17247 1.20345 1.25533 1.29143 1.32110 1.34706 1.44572 1.48219 1.61739 1.67204 5.88389 5.90889 5.95265 8.83440 22.28441 22.37738 22.51086 22.54480 22.55849 22.57816 22.62755 22.65846 22.67506 22.76747 31.43886 31.52872 41.44646 41.54130 217.73952 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 Cl O O N N C C C C C C C C C C H H H H H H H H H H H -0.062857 -0.510069 -0.218731 0.008196 -0.390539 0.431565 0.080936 -0.314500 -0.337090 -0.801897 -0.228498 -0.236276 -0.222380 0.202594 -0.394624 0.276723 0.229452 0.254207 0.266925 0.255484 0.235851 0.236346 0.389733 0.238994 0.238026 0.372427 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 Cl O O N N C C C C C C C C C C -0.062857 -0.137641 -0.218731 0.008196 -0.000805 0.431565 0.080936 -0.314500 -0.060368 -0.051312 0.026986 -0.000425 0.013966 0.202594 0.082396 0.00000 -6.79675967e-01 -1.20623777e+00 8.78004707e-01 2.29724694e+02 1.28882658e+00 1.54925401e+02 2.51037974e+00 3.40250359e-01 7.24160298e+01 -6.2603 -0.0034 -0.0024 -0.0022 6.9931 8.7204 31.1816 44.5745 65.9420 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.1226 44.5119 65.9338 91.7730 102.5752 125.3481 160.6609 165.5950 189.1088 203.9085 215.2810 300.1032 318.1174 330.5793 343.5940 410.7592 445.5380 461.3526 488.9438 522.2403 572.0577 578.3360 613.2854 620.7521 665.0394 722.0775 750.2508 757.6583 764.6555 868.8490 943.5065 954.4991 957.9921 988.4074 992.5288 997.3833 1011.8191 1026.4046 1035.1871 1073.5210 1095.7700 1120.6710 1136.6900 1172.6103 1195.8666 1248.7371 1256.0237 1319.0407 1365.5738 1373.9301 1393.8397 1419.9661 1453.5348 1455.9530 1463.1433 1476.0614 1518.6050 1546.2537 1567.3556 1603.9104 1650.6736 2968.6877 2978.4720 3038.1209 3043.3036 3130.9977 3139.1463 3154.8982 3169.0381 3177.8128 3386.1643 3603.6556 8.0792 5.9635 5.5035 2.5441 4.6104 4.9047 3.2896 4.4017 1.1046 1.9403 3.4203 6.4572 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