Gaussian 09 GINC-KIMIK2027 CBGUSER 000070164 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.10399999999993 0 1 AuxInfo=1/0/N:13,14,15,10,11,6,7,8,9,12,3,5,1,2,4/E:(1,2)(4,5)(7,8)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:27OOOOO1C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;s1;s2;s3s7s8;s6s7;s6s8;s4s5s6;s1;s2;s4;s10;s11;s3;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29884.inp" -scrdir="/scratch/" chk=000070164.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 000070164 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 10 11 13 13 13 14 14 14 15 15 15 7 13 8 14 9 18 12 15 12 10 11 12 9 10 9 11 16 17 19 20 21 22 23 24 25 26 27 1.3624 1.4262 1.3623 1.4262 1.3634 0.9731 1.3682 1.4316 1.2381 1.3949 1.3948 1.4544 1.3949 1.3949 1.3948 1.395 1.0849 1.0875 1.0954 1.0953 1.0951 1.0947 1.0945 1.0934 1.0931 1.094 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 12 10 10 11 1 1 9 2 2 9 3 3 7 6 6 7 6 6 8 4 4 5 1 1 1 19 19 20 2 2 2 22 22 23 4 4 4 25 25 26 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 14 18 15 11 12 12 9 10 10 9 11 11 7 8 8 7 16 16 8 17 17 5 6 6 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 117.0231 117.0303 108.3838 116.8639 119.9959 120.0146 119.9896 120.5653 119.4341 120.0006 120.5616 119.4371 120.0013 120.001 120.0004 119.9986 120.0018 116.9271 123.0705 120.0019 121.2553 118.7393 123.9913 111.5723 124.4363 111.6563 111.6498 107.0702 112.4602 106.8058 106.8024 110.4897 110.6467 108.2683 110.078 108.6446 108.6499 108.1536 110.1539 110.1461 108.8169 108.8135 110.6958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 7 14 14 8 8 8 18 18 15 15 12 12 12 11 11 12 12 10 10 12 12 10 10 11 11 1 1 10 10 1 1 9 9 2 2 11 11 2 2 9 9 1 1 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 7 7 13 13 13 8 8 14 14 14 9 9 12 12 15 15 15 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 9 10 19 20 21 9 11 22 23 24 7 8 5 6 25 26 27 7 16 7 16 8 17 8 17 4 5 4 5 3 8 3 8 6 16 6 16 3 7 3 7 6 17 6 17 -179.9987 0.0354 63.3443 -63.5157 179.9181 89.9939 -90.0951 61.63 -60.5407 -179.5044 0.0401 -179.9245 0.0008 -179.9381 179.9828 61.1719 -61.215 0.0048 179.7374 -179.9808 -0.2483 -0.0044 179.3057 179.9812 -0.7087 149.9413 -29.9973 -30.0444 150.017 0.0746 -179.9607 -179.9596 0.005 179.961 0.2456 -0.0051 -179.7206 -0.1295 179.9059 179.96 -0.0046 -179.9072 0.7654 0.0043 -179.3231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33762 LenC2= 5953 LenP2D= 19941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.78D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00440 0.00738 0.01276 0.01348 0.01922 0.02075 0.02117 0.02150 0.02155 0.02157 0.02167 0.02173 0.02189 0.02278 0.02371 0.02770 0.05888 0.10104 0.10221 0.10353 0.10701 0.10733 0.10744 0.14101 0.15758 0.15956 0.15975 0.16003 0.16034 0.16046 0.16063 0.16119 0.16211 0.16265 0.17202 0.20923 0.23560 0.23580 0.24670 0.24983 0.25000 0.25022 0.25123 0.25258 0.26582 0.29066 0.31908 0.34203 0.34211 0.34240 0.34323 0.34346 0.34356 0.34441 0.34578 0.34876 0.35124 0.35715 0.37363 0.39373 0.40817 0.41317 0.42740 0.43713 0.45997 0.46588 0.47246 0.49599 0.51138 0.52074 0.53322 0.54817 0.56574 0.87719 RFO step: Lambda=-3.52896035D-08. 1 2 0.00089178 0.00000074 0.00000071 0.00000003 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 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 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 2.66841 2.76919 2.64645 2.79423 2.64218 1.88361 2.64624 2.79598 2.37925 2.68766 2.67003 2.80705 2.69657 2.64383 2.68280 2.67297 2.06577 2.06325 2.09011 2.09021 2.07799 2.09152 2.08044 2.07955 2.07705 2.08480 2.08475 2.05068 2.07430 1.87392 2.01186 2.10398 2.04611 2.13308 1.95120 2.20635 2.12544 2.17926 2.02732 2.07462 2.07088 2.12660 2.08546 2.06582 2.07020 2.14715 2.11079 2.10408 2.06832 2.13475 1.96194 2.18649 1.93272 1.93281 1.84128 1.91611 1.91926 1.92057 1.92692 1.94266 1.82340 1.91525 1.91824 1.93579 1.82864 1.92573 1.92674 1.93955 1.94036 1.90229 3.10255 -0.01874 1.08122 -1.04865 -3.12611 0.71015 -2.50009 0.99126 -1.14026 3.05273 0.00368 3.12135 0.00431 -3.13641 -3.13467 1.05953 -1.04423 0.01134 -3.13422 -3.13567 0.00196 -0.00985 3.13473 3.13743 -0.00118 3.13965 -0.00104 -0.00745 3.13505 -0.02552 3.13943 3.09686 -0.02138 3.12369 -0.01375 0.00427 -3.13318 -0.02374 3.09373 -3.09497 0.02250 -3.08461 0.05405 -0.00734 3.13133 -0.00003 -0.00005 -0.00005 -0.00001 0.00005 0.00003 -0.00002 -0.00005 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 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 -0.00011 -0.00014 -0.00012 -0.00002 0.00004 0.00000 -0.00007 -0.00016 0.00004 -0.00005 -0.00001 0.00003 0.00000 0.00003 0.00005 0.00001 0.00001 0.00000 0.00003 0.00004 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 0.00002 0.00006 0.00009 -0.00007 0.00008 0.00004 -0.00004 0.00000 0.00006 0.00003 -0.00009 -0.00003 0.00007 -0.00005 0.00004 -0.00012 0.00008 0.00003 0.00008 -0.00011 -0.00002 0.00004 -0.00003 0.00001 0.00001 -0.00001 0.00009 0.00005 0.00008 -0.00016 -0.00004 -0.00001 0.00004 -0.00004 0.00000 -0.00008 0.00001 0.00009 0.00005 0.00005 0.00005 -0.00004 -0.00002 -0.00009 0.00015 0.00010 -0.00042 -0.00032 -0.00038 -0.00019 -0.00037 -0.00163 -0.00152 -0.00160 0.00027 0.00017 0.00012 -0.00006 0.00024 0.00023 0.00027 0.00006 -0.00006 0.00007 -0.00005 -0.00004 -0.00004 -0.00005 -0.00005 0.00058 0.00039 0.00059 0.00040 -0.00024 -0.00014 -0.00019 -0.00009 0.00006 0.00018 0.00000 0.00013 0.00003 -0.00007 0.00022 0.00012 0.00012 0.00012 -0.00005 -0.00005 -0.00001 -0.00005 -0.00005 0.00000 0.00009 0.00004 -0.00001 -0.00004 0.00000 0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00004 -0.00001 0.00006 0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00002 0.00005 -0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00007 0.00007 -0.00004 0.00004 0.00000 0.00002 -0.00002 -0.00002 -0.00004 0.00002 0.00004 0.00007 0.00000 -0.00003 -0.00003 0.00002 -0.00003 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00006 0.00006 -0.00010 0.00001 0.00006 0.00004 -0.00034 -0.00003 -0.00029 -0.00030 -0.00025 -0.00006 0.00000 -0.00007 0.00009 0.00018 0.00015 0.00021 -0.00017 -0.00005 -0.00009 0.00004 0.00011 0.00009 0.00002 0.00000 0.00013 0.00029 0.00022 0.00038 0.00004 -0.00002 0.00019 0.00013 0.00023 0.00010 0.00006 -0.00008 0.00006 0.00012 -0.00026 -0.00020 -0.00021 -0.00019 0.00008 0.00010 -0.00013 -0.00019 -0.00017 -0.00002 0.00013 0.00004 -0.00008 -0.00020 0.00005 -0.00003 0.00000 0.00003 -0.00004 0.00002 0.00005 0.00000 0.00001 0.00000 0.00005 0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00003 0.00002 0.00009 -0.00001 0.00009 0.00006 -0.00005 -0.00001 0.00003 0.00004 -0.00007 -0.00006 0.00013 -0.00006 0.00001 -0.00011 0.00010 0.00000 0.00010 -0.00010 -0.00002 -0.00002 0.00005 -0.00003 0.00005 -0.00001 0.00010 0.00004 0.00006 -0.00020 -0.00002 0.00002 0.00011 -0.00004 -0.00003 -0.00012 0.00003 0.00006 0.00007 0.00006 0.00007 -0.00003 -0.00001 -0.00015 0.00021 0.00000 -0.00041 -0.00026 -0.00034 -0.00053 -0.00041 -0.00192 -0.00182 -0.00185 0.00021 0.00017 0.00005 0.00002 0.00041 0.00038 0.00048 -0.00011 -0.00010 -0.00002 -0.00001 0.00007 0.00005 -0.00003 -0.00005 0.00071 0.00069 0.00081 0.00078 -0.00020 -0.00016 0.00000 0.00004 0.00029 0.00027 0.00006 0.00005 0.00009 0.00006 -0.00004 -0.00008 -0.00009 -0.00007 0.00003 0.00005 2.66828 2.76900 2.64628 2.79421 2.64231 1.88366 2.64616 2.79578 2.37930 2.68763 2.67003 2.80709 2.69653 2.64384 2.68285 2.67296 2.06578 2.06326 2.09016 2.09025 2.07798 2.09153 2.08045 2.07954 2.07705 2.08484 2.08477 2.05070 2.07438 1.87391 2.01195 2.10404 2.04606 2.13308 1.95123 2.20640 2.12538 2.17921 2.02745 2.07456 2.07089 2.12649 2.08556 2.06582 2.07031 2.14705 2.11076 2.10405 2.06837 2.13472 1.96199 2.18648 1.93283 1.93285 1.84133 1.91591 1.91925 1.92059 1.92702 1.94262 1.82338 1.91514 1.91827 1.93585 1.82871 1.92579 1.92681 1.93952 1.94035 1.90214 3.10276 -0.01874 1.08081 -1.04890 -3.12645 0.70962 -2.50049 0.98934 -1.14208 3.05087 0.00389 3.12152 0.00436 -3.13639 -3.13426 1.05992 -1.04374 0.01122 -3.13432 -3.13568 0.00196 -0.00978 3.13478 3.13740 -0.00122 3.14036 -0.00035 -0.00664 3.13583 -0.02571 3.13927 3.09686 -0.02134 3.12397 -0.01348 0.00433 -3.13313 -0.02365 3.09379 -3.09501 0.02242 -3.08470 0.05398 -0.00730 3.13137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000013 0.004091 0.000892 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.039654e-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 R27 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 10 11 13 13 13 14 14 14 15 15 15 7 13 8 14 9 18 12 15 12 10 11 12 9 10 9 11 16 17 19 20 21 22 23 24 25 26 27 1.4121 1.4654 1.4004 1.4786 1.3982 0.9968 1.4003 1.4796 1.259 1.4222 1.4129 1.4854 1.427 1.3991 1.4197 1.4145 1.0932 1.0918 1.106 1.1061 1.0996 1.1068 1.1009 1.1005 1.0991 1.1032 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 9 12 10 10 11 1 1 9 2 2 9 3 3 7 6 6 7 6 6 8 4 4 5 1 1 1 19 19 20 2 2 2 22 22 23 4 4 4 25 25 26 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 14 18 15 11 12 12 9 10 10 9 11 11 7 8 8 7 16 16 8 17 17 5 6 6 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 117.4953 118.8485 107.3679 115.2709 120.5491 117.2335 122.2167 111.7958 126.4148 121.779 124.8625 116.157 118.867 118.6528 121.8452 119.488 118.3629 118.6139 123.0227 120.9391 120.5547 118.506 122.3123 112.4109 125.2769 110.7369 110.742 105.4973 109.7848 109.9656 110.0404 110.4043 111.3063 104.4734 109.736 109.9071 110.9128 104.7731 110.3363 110.3939 111.1283 111.1744 108.9929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 7 7 7 14 14 8 8 8 18 18 15 15 12 12 12 11 11 12 12 10 10 12 12 10 10 11 11 1 1 10 10 1 1 9 9 2 2 11 11 2 2 9 1 1 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 7 7 13 13 13 8 8 14 14 14 9 9 12 12 15 15 15 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 9 10 19 20 21 9 11 22 23 24 7 8 5 6 25 26 27 7 16 7 16 8 17 8 17 4 5 4 5 3 8 3 8 6 16 6 16 3 7 3 7 6 17 6 177.7633 -1.0737 61.9495 -60.083 -179.1127 40.6887 -143.2446 56.7952 -65.3321 174.9083 0.211 178.8401 0.247 -179.703 -179.6036 60.7069 -59.8297 0.6494 -179.5776 -179.6604 0.1125 -0.5644 179.607 179.7612 -0.0674 179.8887 -0.0596 -0.4268 179.625 -1.4619 179.8759 177.4371 -1.2251 178.9742 -0.7881 0.2446 -179.5177 -1.3603 177.2577 -177.3287 1.2892 -176.7354 3.0966 -0.4203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.10399999999993 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5.200660 3.801266 6.153114 6.628908 1.106787 7.677988 6.231653 4.055734 4.057112 6.767009 7.192841 7.186244 0.000000 4.847073 2.140421 2.283402 6.928986 7.692153 5.257829 4.313275 2.833955 2.914583 5.317035 4.198272 6.657505 6.310190 1.100920 8.394686 6.361536 4.631775 3.179529 6.736504 6.790401 6.725016 1.805528 0.000000 6.302753 2.052010 3.913149 6.781933 8.053825 5.683964 5.475083 3.338509 4.080539 6.162760 4.364271 6.879127 7.730831 1.100451 8.157938 7.251114 4.358648 4.877083 8.043503 8.130313 8.284690 1.807040 1.813257 0.000000 8.204551 6.536631 8.369897 2.055863 3.786388 4.454208 6.876883 6.028752 7.023409 5.735072 4.648014 3.314088 8.565330 7.822569 1.099129 5.951974 3.987354 8.930981 8.304447 8.268433 9.662902 7.829572 8.614613 8.146406 0.000000 7.591411 6.936200 8.232346 2.130915 2.708300 4.102394 6.399761 6.143314 6.854715 5.114781 4.754580 2.728962 7.700641 8.307054 1.103230 5.065226 4.446163 8.630459 7.473747 7.221692 8.787152 8.387923 8.921744 8.793858 1.816420 0.000000 7.597794 6.961359 8.255067 2.131615 2.694094 4.102460 6.402420 6.149161 6.864000 5.112798 4.757186 2.723443 7.713266 8.164323 1.103202 5.058886 4.448142 8.655660 7.265754 7.455587 8.803614 8.008658 8.867520 8.690135 1.816896 1.796211 0.000000 0.7497932 0.4020309 0.2645958 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 6555 NPrTT= 33762 LenC2= 5907 LenP2D= 19718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.63D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -763.146530995623 -763.124983393665 0.021547601958 -763.306695079139 -0.181711685474 -763.252427983652 0.054267095486 -763.384900719220 -0.132472735568 -763.398062901970 -0.013162182750 -763.398593864455 -0.000530962484 -763.398770241705 -0.000176377250 -763.398778395459 -0.000008153754 -763.398829353429 -0.000050957970 -763.398828742113 0.000000611316 -763.398829692343 -0.000000950230 -763.398829710590 -0.000000018248 -763.398829741271 -0.000000030681 -763.398829746026 -0.000000004755 -763.398829746091 -0.000000000065 -763.398829746122 -0.000000000030 -763.398829746109 0.000000000013 -763.398829746 18 7.610924168025e+02 -3.808206730744e+03 1.273711785312e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.28351193e-02 5.81210512e-01 3.44587118e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.041246041 0.000812956 -0.003751767 0.009534811 -0.020863728 -0.028550217 0.019284089 -0.016461657 -0.001167593 0.009364985 -0.019017572 -0.011723682 -0.019154475 0.023276532 0.011276112 0.003353740 -0.009444064 -0.004066330 -0.042461210 0.006753309 0.002774134 -0.014405295 0.006363516 0.005885989 0.006300461 0.003697839 -0.000462970 -0.009476436 0.001355318 0.002856500 -0.001073184 -0.009690691 -0.000959004 0.009487503 0.000140831 0.000471651 0.007454596 0.022597037 0.000872344 0.006484432 -0.007258437 0.012741368 -0.019642870 -0.001934003 0.000609470 -0.000651342 0.004037346 0.001374081 -0.002459956 -0.002432337 -0.001685976 0.011425330 0.015444311 -0.000355430 -0.007635042 -0.000950326 0.003878293 -0.008100184 -0.000507249 -0.002784465 0.006539411 0.000572656 -0.000540094 -0.006636640 -0.001133450 0.007743099 0.005576370 0.003753503 0.006372571 0.001605141 -0.003760304 -0.003949799 0.002907580 -0.005116012 -0.003562442 -0.004225451 0.006561589 0.000661263 -0.004642405 0.003203086 0.006042894 0.042461210 0.011181950 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -763.424769452081 -763.424786498608 -0.000017046527 -763.424786231877 0.000000266731 -763.424786555695 -0.000000323819 -763.424786563445 -0.000000007750 -763.424786567563 -0.000000004118 -763.424786567801 -0.000000000238 -763.424786567801 0.000000000000 -763.424786567782 0.000000000019 -763.424786568 9 7.599591443102e+02 -3.768141141223e+03 1.254550242037e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 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 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 -18.815023 -18.800953 -18.800881 -18.783523 -18.751353 -10.021950 -9.977431 -9.976674 -9.969055 -9.965600 -9.946043 -9.935964 -9.924536 -9.914169 -9.907733 -1.000036 -0.998758 -0.971863 -0.954229 -0.921196 -0.787284 -0.708202 -0.696173 -0.662123 -0.642457 -0.626319 -0.581825 -0.552761 -0.510019 -0.504965 -0.486258 -0.454680 -0.438435 -0.436602 -0.429109 -0.417741 -0.409570 -0.402501 -0.395202 -0.389343 -0.375717 -0.368588 -0.360779 -0.352392 -0.343725 -0.323416 -0.310984 -0.305953 -0.302663 -0.297979 -0.273403 -0.251422 -0.248857 -0.223077 -0.200558 -0.190185 -0.076115 -0.030686 0.004868 0.015976 0.048203 0.050214 0.079399 0.083052 0.096516 0.105435 0.110692 0.122333 0.149365 0.156292 0.157398 0.159782 0.161223 0.175766 0.177239 0.187812 0.188937 0.193450 0.203834 0.217999 0.226106 0.229658 0.234450 0.241619 0.245257 0.262747 0.273450 0.279366 0.280307 0.291331 0.291978 0.299481 0.313133 0.317726 0.328152 0.337297 0.353628 0.360877 0.378237 0.387075 0.398289 0.408938 0.421146 0.425156 0.432968 0.453964 0.464944 0.469452 0.497812 0.500794 0.508802 0.533779 0.572882 0.599893 0.605362 0.642252 0.657777 0.675134 0.698527 0.707763 0.711932 0.728444 0.752936 0.771766 0.800196 0.826865 0.831650 0.833164 0.841583 0.859766 0.880639 0.894038 0.928710 0.937020 0.973527 0.983377 1.006016 1.021892 1.038914 1.047474 1.062588 1.065916 1.076843 1.091826 1.102137 1.124845 1.130981 1.145805 1.191033 1.205604 1.235238 1.248892 1.319751 1.421009 1.662442 1.721278 1.739336 1.749341 1.805004 22.243884 22.489882 22.499074 22.511916 22.523525 22.573597 22.606504 22.668995 22.710596 22.785457 41.508281 41.516578 41.537481 41.558464 41.570625 29.117055 29.116066 29.116779 29.117116 29.117271 15.956237 15.954990 15.954873 15.956168 15.958493 15.958543 15.958500 15.953591 15.953220 15.953320 2.479162 2.449693 2.624898 2.605484 2.813016 1.623791 1.760494 1.758611 1.631163 1.718821 1.670663 1.716532 1.666447 1.597567 1.957028 1.661198 1.641150 1.607119 1.544314 1.192397 1.280274 1.714802 1.224795 1.799085 1.517685 1.265314 1.352482 1.697970 1.415641 1.464488 2.088450 2.112885 1.745037 1.903088 2.105447 1.898195 2.221025 2.113154 2.448083 1.748716 2.001183 1.953974 1.704329 2.027596 2.124745 2.014001 1.984679 1.420729 1.640283 1.390250 1.733704 1.697595 1.595174 1.639381 1.801399 1.148408 1.715315 1.976498 1.524471 1.113696 1.356962 1.708592 1.965958 2.136466 1.158591 1.347063 1.210773 1.240612 1.834815 1.794195 1.431149 2.013356 1.642229 1.657231 1.567194 2.054164 1.838952 1.557259 1.431956 1.747259 1.769104 1.670444 1.817010 1.910259 2.178649 1.510323 2.335173 2.084211 1.926469 2.427919 2.320299 1.720589 1.799776 1.976053 2.566644 1.610386 2.160186 2.581210 2.084112 3.197659 2.412867 2.023921 2.567912 2.389516 2.718152 2.711457 2.564892 2.710500 2.626987 2.770624 2.789046 2.707356 2.750954 2.740137 2.828890 3.005579 2.741257 2.939286 2.606910 2.895763 2.816185 2.848390 2.721524 2.500068 2.508070 2.757510 2.652212 2.718071 2.897845 2.775180 2.891305 2.876239 2.851896 2.934207 2.889140 2.950949 2.898268 2.817249 2.966105 5.072350 5.252189 5.222051 5.405860 5.417658 57.409153 57.408542 57.391016 57.390628 57.390917 57.407780 57.403813 57.392023 57.399438 57.384327 105.847487 105.846664 105.842661 105.840430 105.840247 7.599591443102D+02 PT2117.700S Fri Jun 9 07:49:09 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O C C C C C C C C C C H H H H H H H H H H H H -0.284033 -0.269350 -0.390996 -0.251553 -0.251193 0.366974 0.288066 0.326917 -0.025347 -0.576359 -0.524854 0.129831 -0.556275 -0.530808 -0.514939 0.285673 0.283255 0.379921 0.237779 0.234223 0.251313 0.213312 0.229974 0.235632 0.235887 0.238454 0.238495 0.00000 -10.02195 -9.97743 -9.97667 -9.96906 -9.96560 -9.94604 -9.93596 -9.92454 -9.91417 -9.90773 -1.00004 -0.99876 -0.97186 -0.95423 -0.92120 -0.78728 -0.70820 -0.69617 -0.66212 -0.64246 -0.62632 -0.58182 -0.55276 -0.51002 -0.50496 -0.48626 -0.45468 -0.43844 -0.43660 -0.42911 -0.41774 -0.40957 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|27 H 1S|2S 1.13227 0.85948 0.93472 0.90729 1.14866 0.96722 1.32592 0.39136 0.18096 0.49612 1.13232 0.85941 0.94277 0.90579 1.15226 1.05684 1.22001 0.31337 0.28228 0.42252 1.13229 0.85946 0.94616 0.90428 1.00814 1.14591 1.30423 0.27131 0.34569 0.52373 1.13240 0.85929 0.95033 0.89593 1.00335 1.14964 1.26266 0.20520 0.35246 0.47564 1.13252 0.85917 0.97362 0.85943 1.25571 1.09277 1.02875 0.39937 0.27519 0.39120 1.17430 0.81391 0.74953 0.46087 0.88071 0.92370 0.81908 -0.08406 -0.27928 0.23798 1.17437 0.81393 0.76604 0.30867 0.88585 0.81546 0.85587 -0.06307 -0.08619 0.22768 1.17439 0.81399 0.76680 0.31195 0.93083 0.78141 0.83933 -0.09644 -0.02757 0.21934 1.17435 0.81394 0.76498 0.34372 0.76258 0.94412 0.85280 0.01228 0.10661 0.21782 1.17427 0.81401 0.74162 0.57371 0.89962 0.94895 0.79919 0.12566 0.17488 0.25965 1.17433 0.81397 0.74760 0.59488 0.91110 0.94490 0.77093 0.12277 0.18171 0.22618 1.17461 0.81383 0.80230 0.25258 0.90838 0.80647 0.73468 0.06555 0.09482 0.18060 1.17436 0.81431 0.74956 0.68794 0.95928 0.69671 0.97451 0.20187 0.06938 0.19030 1.17437 0.81432 0.74958 0.68878 0.80357 0.94821 0.87636 0.11843 0.18712 0.15594 1.17437 0.81432 0.75154 0.66946 0.67078 0.98079 0.97677 0.05955 0.19910 0.20408 0.50789 0.20875 0.50705 0.19866 0.46639 0.14166 0.51118 0.25560 0.51093 0.25498 0.51269 0.24520 0.51265 0.27420 0.50949 0.22631 0.51410 0.25540 0.51327 0.25496 0.50997 0.24955 0.50991 0.24980 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O C C C C C C C C C C H H H H H H H H H H H H -0.344005 -0.287569 -0.441194 -0.286883 -0.267723 0.303254 0.301384 0.285983 0.006790 -0.511560 -0.488368 0.166171 -0.518230 -0.516685 -0.500759 0.283360 0.294283 0.391952 0.233224 0.234088 0.242112 0.213149 0.264200 0.230501 0.231762 0.240478 0.240284 0.00000 5.52502198e-01 6.08581971e-01 4.40504142e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4043 1.5469 1.1196 2.3703 -75.6417 -77.2668 -88.4608 10.7297 3.5427 -2.7446 4.8147 3.1896 -8.0043 10.7297 3.5427 -2.7446 -16.4112 38.8584 -7.5373 53.6938 -31.8598 -2.8967 5.9856 2.1718 10.4075 -8.5859 -2629.7823 -1537.2908 -138.6516 193.1467 -76.6516 68.6727 -4.7064 -117.2825 10.0298 -765.7349 -534.0823 -318.6416 -0.1758 -14.6308 -0.8229 0 -763.4247866 3.059E-9 2.375E-5 3.5796235,2.3714135,-5.951037,7.9772368,2.6339033,-2.0405652 C01 [X(C10H12O5)] 0.5525022 0.608582 0.4405041 @ -0.000032015 0.000018617 0.000002960 0.000008908 0.000053400 0.000006752 0.000046230 -0.000039561 -0.000000067 -0.000045436 0.000033014 -0.000001742 -0.000015299 0.000027433 -0.000008944 0.000026561 -0.000006974 0.000006628 0.000029336 0.000034514 -0.000017724 -0.000006292 -0.000084629 -0.000004583 -0.000066663 0.000031504 0.000008587 -0.000023233 -0.000011575 0.000002660 0.000007844 0.000007435 -0.000001339 0.000006941 -0.000048388 0.000002697 0.000054009 -0.000057733 -0.000001707 -0.000012898 -0.000009804 -0.000003419 0.000066346 -0.000032344 0.000005615 0.000010341 0.000006946 -0.000003093 -0.000005987 0.000003558 -0.000000644 0.000006039 0.000024782 0.000002733 -0.000018511 0.000011163 -0.000002143 -0.000016647 0.000002560 -0.000004761 -0.000004579 -0.000002782 -0.000000425 0.000003836 0.000006697 0.000008153 0.000003419 0.000004151 0.000004814 -0.000003912 0.000004184 0.000005453 -0.000001885 0.000003057 0.000000030 -0.000008374 0.000008553 -0.000002774 -0.000008080 0.000012223 -0.000003717 200.10399999999993 AuxInfo=1/0/N:13,14,15,10,11,6,7,8,9,12,3,5,1,2,4/E:(1,2)(4,5)(7,8)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:27OOOOO1C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;s1;s2;s3s7s8;s6s7;s6s8;s4s5s6;s1;s2;s4;s10;s11;s3;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000070164 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H12O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.10399999999993 0 1 AuxInfo=1/0/N:13,14,15,10,11,6,7,8,9,12,3,5,1,2,4/E:(1,2)(4,5)(7,8)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:27OOOOO1C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;s1;s2;s3s7s8;s6s7;s6s8;s4s5s6;s1;s2;s4;s10;s11;s3;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16977.inp" -scrdir="/scratch/" chk=000070164-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000070164 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000032 0.035745 0.007759 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.066317e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 990.2069937825 174 408 174 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.10399999999993 AuxInfo=1/0/N:13,14,15,10,11,6,7,8,9,12,3,5,1,2,4/E:(1,2)(4,5)(7,8)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:27OOOOO1C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;s1;s2;s3s7s8;s6s7;s6s8;s4s5s6;s1;s2;s4;s10;s11;s3;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.850403 0.000000 2.623239 2.958277 0.000000 6.151495 4.958001 6.413632 0.000000 5.271791 6.086041 6.484265 2.330446 0.000000 3.766511 3.701146 4.223230 2.398641 2.439653 0.000000 1.412060 3.775730 2.429916 4.821543 4.270367 2.422947 0.000000 3.675534 1.400439 2.462727 4.188712 4.897696 2.460097 2.458879 0.000000 2.350838 2.499923 1.398183 5.039305 5.123221 2.826468 1.426963 1.419674 0.000000 2.509330 4.259571 3.723995 3.698510 2.873180 1.422249 1.399052 2.863082 2.469078 0.000000 4.208504 2.389234 3.735174 2.774347 3.706591 1.412920 2.805101 1.414473 2.440313 2.462097 0.000000 4.990504 4.925438 5.707249 1.400332 1.259046 1.485428 3.763809 3.833735 4.311331 2.482511 2.537847 0.000000 1.465394 6.183363 4.085470 6.571357 5.179297 4.343214 2.460063 4.911611 3.707191 2.924381 5.149039 5.252680 0.000000 5.234612 1.478645 2.906527 6.262302 7.283564 4.875190 4.438186 2.479088 3.050281 5.202863 3.663015 6.168663 6.659881 0.000000 7.417370 6.394177 7.872503 1.479570 2.718797 3.755216 6.151713 5.668083 6.488833 4.912980 4.253820 2.432906 7.653097 7.694578 0.000000 2.841577 5.350886 4.622965 4.028260 2.522688 2.169547 2.195288 3.955672 3.475237 1.093159 3.439961 2.650245 2.674088 6.280335 5.000512 0.000000 5.299222 2.570874 4.616389 2.434440 4.035400 2.181028 3.896916 2.160303 3.423622 3.453709 1.091826 2.777967 6.224353 3.896944 3.834689 4.340831 0.000000 2.031106 3.928477 0.996766 6.916795 6.658223 4.595565 2.398901 3.260434 1.944348 3.795152 4.383625 6.043695 3.421562 3.869612 8.336257 4.519689 5.355927 0.000000 2.125669 6.484510 4.637702 6.368266 4.822585 4.284050 2.777600 5.162458 4.092636 2.910769 5.223304 5.023438 1.106039 6.957752 7.358063 2.456720 6.258632 4.068937 0.000000 2.125770 6.429524 4.589883 6.334447 4.808179 4.256678 2.764377 5.129697 4.061761 2.898522 5.190345 4.997893 1.106089 7.102562 7.324948 2.464007 6.223001 4.019015 1.809683 0.000000 2.053694 6.900650 4.463529 7.663012 6.262106 5.404608 3.340584 5.718705 4.402693 3.995148 6.117548 6.351145 1.099625 7.214116 8.752499 3.768669 7.204814 3.623018 1.806397 1.807265 0.000000 5.260225 2.133659 3.196762 6.276939 7.223933 4.905432 4.487491 2.764017 3.244959 5.200659 3.801266 6.153114 6.628908 1.106786 7.677987 6.231652 4.055734 4.057112 6.767008 7.192840 7.186243 0.000000 4.847072 2.140420 2.283402 6.928986 7.692153 5.257829 4.313275 2.833954 2.914583 5.317034 4.198272 6.657505 6.310190 1.100920 8.394686 6.361535 4.631774 3.179529 6.736503 6.790400 6.725015 1.805529 0.000000 6.302752 2.052009 3.913149 6.781933 8.053825 5.683964 5.475083 3.338509 4.080539 6.162759 4.364270 6.879127 7.730831 1.100450 8.157937 7.251113 4.358647 4.877083 8.043503 8.130312 8.284689 1.807040 1.813258 0.000000 8.204551 6.536631 8.369897 2.055863 3.786388 4.454208 6.876883 6.028752 7.023408 5.735072 4.648014 3.314088 8.565330 7.822569 1.099130 5.951974 3.987354 8.930981 8.304447 8.268433 9.662901 7.829572 8.614613 8.146405 0.000000 7.591411 6.936200 8.232346 2.130914 2.708299 4.102394 6.399761 6.143313 6.854714 5.114780 4.754579 2.728961 7.700640 8.307054 1.103230 5.065225 4.446163 8.630458 7.473746 7.221691 8.787151 8.387921 8.921743 8.793858 1.816419 0.000000 7.597793 6.961359 8.255067 2.131614 2.694093 4.102460 6.402419 6.149160 6.864000 5.112798 4.757185 2.723442 7.713265 8.164322 1.103201 5.058886 4.448142 8.655659 7.265753 7.455586 8.803613 8.008657 8.867519 8.690134 1.816896 1.796210 0.000000 C10H12O5 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 0 200.10399999999993 AuxInfo=1/0/N:13,14,15,10,11,6,7,8,9,12,3,5,1,2,4/E:(1,2)(4,5)(7,8)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:27OOOOO1C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;s1;s2;s3s7s8;s6s7;s6s8;s4s5s6;s1;s2;s4;s10;s11;s3;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7497932 0.4020309 0.2645958 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= 6555 NPrTT= 33762 LenC2= 5907 LenP2D= 19718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.63D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -763.185609470038 -763.131136901618 0.054472568419 -763.326641128458 -0.195504226840 -763.282115920280 0.044525208178 -763.403415548920 -0.121299628640 -763.423768132929 -0.020352584009 -763.424407577492 -0.000639444563 -763.424645782176 -0.000238204684 -763.424659934053 -0.000014151878 -763.424661103416 -0.000001169363 -763.424781095751 -0.000119992335 -763.424781255389 -0.000000159638 -763.424781328702 -0.000000073314 -763.424781460851 -0.000000132148 -763.424781472497 -0.000000011646 -763.424781472737 -0.000000000240 -763.424781472880 -0.000000000143 -763.424781472899 -0.000000000019 -763.424781472894 0.000000000004 -763.424781473 19 7.599592139025e+02 -3.768141407829e+03 1.254550418672e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 402653184 MDV= 286633452 LenX= 286633452 LenY= 286602735 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595606. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.87D-15 1.19D-09 XBig12= 4.62D+02 1.50D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.87D-15 1.19D-09 XBig12= 1.62D+02 3.40D+00. 81 vectors produced by pass 2 Test12= 7.87D-15 1.19D-09 XBig12= 6.74D-01 8.37D-02. 81 vectors produced by pass 3 Test12= 7.87D-15 1.19D-09 XBig12= 3.40D-04 1.67D-03. 61 vectors produced by pass 4 Test12= 7.87D-15 1.19D-09 XBig12= 4.64D-08 2.06D-05. 8 vectors produced by pass 5 Test12= 7.87D-15 1.19D-09 XBig12= 3.71D-12 2.11D-07. 2 vectors produced by pass 6 Test12= 7.87D-15 1.19D-09 XBig12= 9.57D-16 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 395 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.150 -1.807 154.939 -0.642 1.214 66.667 350.218 -16.025 301.262 -5.746 10.230 101.381 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1151.200S Fri Jun 9 07:56:30 2017 -18.81502 -18.80095 -18.80088 -18.78352 -18.75135 -10.02194 -9.97743 -9.97667 -9.96905 -9.96560 -9.94604 -9.93596 -9.92453 -9.91417 -9.90773 -1.00003 -0.99876 -0.97186 -0.95423 -0.92119 -0.78728 -0.70820 -0.69617 -0.66212 -0.64246 -0.62632 -0.58182 -0.55276 -0.51002 -0.50496 -0.48626 -0.45468 -0.43843 -0.43660 -0.42911 -0.41774 -0.40957 -0.40250 -0.39520 -0.38934 -0.37572 -0.36859 -0.36078 -0.35239 -0.34372 -0.32342 -0.31098 -0.30595 -0.30266 -0.29798 -0.27340 -0.25142 -0.24885 -0.22308 -0.20056 -0.19018 -0.07611 -0.03068 0.00487 0.01598 0.04821 0.05022 0.07940 0.08305 0.09652 0.10543 0.11069 0.12233 0.14936 0.15629 0.15740 0.15978 0.16122 0.17577 0.17724 0.18781 0.18894 0.19346 0.20384 0.21799 0.22610 0.22968 0.23445 0.24161 0.24526 0.26276 0.27345 0.27938 0.28030 0.29133 0.29198 0.29949 0.31314 0.31772 0.32816 0.33730 0.35364 0.36088 0.37824 0.38706 0.39830 0.40893 0.42114 0.42515 0.43297 0.45397 0.46494 0.46948 0.49782 0.50082 0.50878 0.53377 0.57288 0.59989 0.60537 0.64226 0.65778 0.67514 0.69853 0.70777 0.71194 0.72845 0.75294 0.77176 0.80019 0.82685 0.83165 0.83318 0.84159 0.85976 0.88064 0.89404 0.92871 0.93703 0.97354 0.98338 1.00602 1.02190 1.03892 1.04748 1.06259 1.06592 1.07685 1.09182 1.10213 1.12484 1.13098 1.14580 1.19104 1.20560 1.23525 1.24890 1.31977 1.42102 1.66246 1.72127 1.73933 1.74934 1.80500 22.24389 22.48989 22.49907 22.51192 22.52353 22.57360 22.60651 22.66900 22.71059 22.78546 41.50828 41.51658 41.53748 41.55847 41.57063 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O C C C C C C C C C C H H H H H H H H H H H H -0.344008 -0.287566 -0.441169 -0.286902 -0.267755 0.303178 0.301320 0.285990 0.006771 -0.511405 -0.488358 0.166235 -0.518255 -0.516706 -0.500765 0.283343 0.294281 0.391953 0.233230 0.234103 0.242110 0.213151 0.264202 0.230502 0.231760 0.240483 0.240277 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 O O O O O C C C C C C C C C C -0.344008 -0.287566 -0.049216 -0.286902 -0.267755 0.303178 0.301320 0.285990 0.006771 -0.228062 -0.194076 0.166235 0.191189 0.191149 0.211755 0.00000 5.69256161e-01 6.18645365e-01 4.03740790e-01 1.86150462e+02 -1.80741602e+00 1.54938928e+02 -6.41845682e-01 1.21404221e+00 6.66672162e+01 -6.6074 -3.5610 -0.0009 -0.0009 -0.0007 7.1834 45.0280 51.6940 71.8584 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.9868 51.6830 71.8566 84.4740 107.0389 109.0763 120.5325 150.7586 171.5027 189.1941 214.7547 244.1075 270.6716 294.8912 303.9838 316.9308 345.4109 366.4938 427.2174 482.8581 531.0284 531.4188 559.0812 578.9952 641.7001 695.1883 726.1948 735.7681 761.3071 850.3782 863.0062 878.1428 907.3038 947.7857 1001.5394 1066.4493 1079.2481 1113.2385 1113.9190 1118.1946 1148.3227 1151.8716 1161.7266 1169.8164 1201.6865 1217.4348 1271.0337 1315.1318 1408.2095 1422.5641 1432.3636 1443.4649 1451.7957 1453.9743 1455.2109 1464.3418 1465.4252 1472.9828 1476.5250 1492.9038 1595.3150 1607.3256 1621.3814 2974.7219 2981.4872 3001.9861 3067.4998 3092.3435 3102.3144 3132.3525 3132.8793 3145.8731 3172.5649 3194.7361 3471.5884 2.2136 5.3041 3.1250 2.4176 2.8213 1.5491 2.4312 2.3040 3.4109 1.9513 2.0359 3.2330 2.9182 5.1286 4.1923 6.4412 5.8091 5.8739 6.0483 6.5106 4.0537 1.2760 5.0370 5.1467 4.6256 6.0091 9.5035 3.4826 5.9355 7.2533 6.5348 1.4335 1.5285 7.9468 7.1474 4.3468 2.3699 1.2631 1.2399 1.2549 1.4905 1.5675 1.4422 3.1367 1.7465 2.3905 1.4993 5.8225 2.5962 1.2657 2.1342 1.3735 1.0502 1.7529 1.0955 1.0565 1.0488 1.1834 1.0555 2.9867 7.5417 7.8446 8.4029 1.0319 1.0346 1.0297 1.1047 1.0973 1.1043 1.1011 1.1053 1.1045 1.0916 1.0922 1.0641 0.0026 0.0083 0.0095 0.0102 0.0190 0.0109 0.0208 0.0309 0.0591 0.0412 0.0553 0.1135 0.1260 0.2628 0.2282 0.3812 0.4084 0.4648 0.6504 0.8944 0.6735 0.2123 0.9276 1.0166 1.1222 1.7110 2.9528 1.1108 2.0269 3.0904 2.8675 0.6513 0.7413 4.2059 4.2241 2.9127 1.6264 0.9223 0.9064 0.9245 1.1580 1.2254 1.1468 2.5291 1.4859 2.0875 1.4271 5.9333 3.0333 1.5091 2.5798 1.6862 1.3041 2.1833 1.3668 1.3348 1.3270 1.5127 1.3558 3.9220 11.3087 11.9406 13.0152 5.3799 5.4184 5.4671 6.1246 6.1822 6.2621 6.3655 6.3918 6.4403 6.4737 6.5676 7.5556 6.2725 5.0402 3.6965 0.8890 1.7923 0.5940 0.3238 0.7956 5.9937 5.7675 4.3644 3.0032 0.6835 15.2780 7.6994 3.7070 1.1552 9.1509 6.3081 3.1129 19.0886 120.8349 5.5250 4.9395 9.2401 14.2783 20.5512 11.5904 28.1786 14.9034 37.9409 14.4715 29.3931 13.7150 108.6451 179.7203 81.5450 0.0631 5.5785 0.1268 77.5023 39.5315 35.6575 222.2366 122.8545 15.9365 287.7252 344.8556 110.4731 43.3649 7.3769 8.7357 13.4555 51.5447 22.6186 9.8945 15.1149 45.6631 33.4764 40.6099 279.8724 11.2161 70.5189 52.6978 77.6722 45.9644 37.4792 37.2455 29.0426 21.6172 13.6863 16.6278 3.7580 1.7438 116.3837 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.01 0.01 -0.05 -0.03 0.10 0.00 0.00 0.06 -0.01 0.01 0.02 -0.01 0.01 -0.07 -0.01 0.00 0.02 -0.01 -0.01 0.02 -0.01 -0.01 0.06 -0.01 -0.01 0.05 -0.01 0.00 0.00 -0.01 0.00 0.05 -0.01 0.01 -0.02 0.00 -0.01 -0.03 0.14 0.02 -0.21 -0.01 0.02 -0.02 0.00 0.01 -0.03 -0.02 0.00 0.06 -0.02 0.00 0.06 -0.01 0.02 -0.04 0.02 -0.03 -0.04 0.01 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