Gaussian 09 GINC-KIMIK2023 CBGUSER 000069132 EM64L-G09RevD.01 3-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 254.9888699999999 0 1 AuxInfo=1/0/N:11,8,9,6,7,4,5,10,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18IOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s2;s6;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13183.inp" -scrdir="/scratch/" chk=000069132.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 000069132 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 127 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 6 6 7 7 8 8 9 11 11 11 5 10 11 10 5 6 10 7 8 12 9 13 9 14 15 16 17 18 2.0937 1.3667 1.4317 1.2359 1.395 1.3949 1.4583 1.3949 1.395 1.0873 1.3949 1.0872 1.3948 1.086 1.086 1.0941 1.0939 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 6 1 1 4 4 4 8 5 5 9 6 6 9 7 7 8 2 2 3 2 2 2 16 16 17 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 6 10 10 4 7 7 8 12 12 9 13 13 9 14 14 8 15 15 3 4 4 16 17 18 17 18 18 116.7138 119.9975 122.7175 117.2848 122.1181 117.8863 119.9955 119.9984 121.0234 118.9775 120.0063 121.3982 118.5956 120.0059 120.0051 119.9889 119.9964 120.0191 119.9845 124.2913 111.4193 124.2894 110.1518 110.1515 108.1512 110.7047 108.8105 108.8098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 10 6 6 10 10 5 5 10 10 5 5 6 6 1 1 4 4 4 4 12 12 5 5 13 13 6 6 14 14 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 11 11 11 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 3 4 16 17 18 1 7 1 7 8 12 8 12 2 3 2 3 9 13 9 13 9 14 9 14 8 15 8 15 7 15 7 15 -0.0012 -179.9377 61.2618 -61.1385 -179.9379 179.8833 -0.0019 0.0268 -179.8584 0.0 -179.6682 179.8641 0.1959 -120.0591 60.0045 60.0808 -119.8557 -179.8834 0.0772 0.0065 179.9671 -0.0028 -179.9087 179.6722 -0.2337 -0.0093 179.9704 -179.971 0.0087 0.0074 -179.9723 179.9133 -0.0664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 108 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 18 18 18 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= 3160 NPrTT= 15990 LenC2= 3037 LenP2D= 10906. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 8.02D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.01265 0.01575 0.01984 0.02137 0.02155 0.02156 0.02158 0.02160 0.02167 0.02199 0.02707 0.05920 0.10004 0.10738 0.12969 0.14912 0.15349 0.15998 0.16017 0.16046 0.16097 0.16239 0.21819 0.22025 0.22807 0.23617 0.24734 0.25385 0.27318 0.33137 0.34359 0.34496 0.34681 0.35118 0.35239 0.35270 0.35484 0.37348 0.41158 0.43232 0.44458 0.46182 0.46637 0.47798 0.49930 0.55602 0.92747 RFO step: Lambda=-8.75357711D-09. 1 2 3 0.00183016 0.00000257 0.00000000 0.00000207 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 4.07448 2.65572 2.79720 2.36607 2.69366 2.69664 2.82892 2.67502 2.65633 2.06421 2.66673 2.06620 2.67043 2.06869 2.06980 2.08460 2.08425 2.07685 2.00764 2.05995 2.15635 2.06684 2.17964 2.00420 2.09927 2.12376 2.05273 2.10670 2.10412 2.08727 2.09180 2.08625 2.09442 2.10252 2.09302 2.08383 2.10634 2.12451 1.94019 2.21847 1.92590 1.92490 1.82790 1.90273 1.94083 1.94099 0.00599 -3.13173 1.06641 -1.03682 -3.12663 -3.12765 0.00029 0.02400 -3.13126 -0.00408 3.13870 3.12799 -0.01242 -3.01240 0.13334 0.13928 -2.99817 3.13311 -0.00837 0.00386 -3.13761 0.00369 -3.13792 -3.13913 0.00245 -0.00430 3.13845 3.13717 -0.00326 0.00055 3.14097 -3.14102 -0.00060 -0.00001 0.00000 0.00003 0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00004 0.00010 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00007 -0.00006 0.00007 -0.00005 -0.00002 0.00001 0.00004 -0.00004 0.00003 0.00000 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00003 0.00001 -0.00004 -0.00004 -0.00001 -0.00004 0.00008 0.00000 0.00001 0.00002 -0.00018 0.00012 0.00005 0.00007 -0.00025 -0.00009 -0.00044 -0.00028 0.00010 0.00007 0.00028 0.00025 -0.00161 -0.00183 -0.00180 -0.00202 0.00015 0.00014 0.00000 -0.00001 -0.00003 -0.00004 0.00000 -0.00001 0.00007 0.00003 0.00008 0.00004 -0.00006 -0.00002 -0.00005 -0.00001 -0.00007 0.00001 0.00003 0.00003 0.00003 -0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00003 -0.00001 -0.00005 0.00006 0.00008 -0.00007 -0.00001 0.00002 -0.00003 0.00001 0.00002 0.00003 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00009 0.00009 0.00000 -0.00003 -0.00002 0.00002 0.00007 -0.00003 -0.00001 -0.00021 -0.00013 0.00012 0.00008 0.00008 -0.00013 0.00014 -0.00020 0.00007 0.00001 0.00006 0.00008 0.00013 -0.00164 -0.00156 -0.00171 -0.00163 0.00007 0.00005 -0.00018 -0.00019 -0.00012 -0.00008 -0.00017 -0.00013 0.00006 0.00007 0.00008 0.00009 0.00009 0.00007 0.00005 0.00003 -0.00001 -0.00004 0.00013 0.00001 0.00003 0.00000 -0.00005 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00003 0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00015 -0.00012 -0.00003 0.00003 0.00000 -0.00003 0.00004 0.00003 -0.00007 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00006 0.00010 -0.00004 -0.00007 -0.00003 -0.00002 0.00014 -0.00003 0.00000 -0.00019 -0.00031 0.00024 0.00013 0.00016 -0.00039 0.00005 -0.00064 -0.00021 0.00012 0.00013 0.00036 0.00038 -0.00326 -0.00339 -0.00352 -0.00365 0.00022 0.00020 -0.00017 -0.00020 -0.00015 -0.00012 -0.00017 -0.00014 0.00014 0.00011 0.00016 0.00013 0.00002 0.00005 -0.00001 0.00003 4.07447 2.65568 2.79733 2.36608 2.69369 2.69664 2.82887 2.67502 2.65631 2.06421 2.66672 2.06620 2.67043 2.06868 2.06979 2.08457 2.08422 2.07685 2.00761 2.05993 2.15637 2.06685 2.17979 2.00408 2.09924 2.12379 2.05273 2.10667 2.10416 2.08729 2.09173 2.08625 2.09442 2.10252 2.09299 2.08386 2.10634 2.12445 1.94030 2.21843 1.92582 1.92487 1.82788 1.90287 1.94080 1.94099 0.00580 -3.13204 1.06665 -1.03669 -3.12648 -3.12803 0.00033 0.02335 -3.13147 -0.00396 3.13883 3.12835 -0.01204 -3.01565 0.12994 0.13577 -3.00182 3.13333 -0.00817 0.00369 -3.13781 0.00354 -3.13804 -3.13929 0.00231 -0.00417 3.13855 3.13733 -0.00313 0.00058 3.14103 -3.14103 -0.00058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000008 0.008706 0.001830 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.484244e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 4 4 4 5 6 6 7 7 8 8 9 11 11 11 5 10 11 10 5 6 10 7 8 12 9 13 9 14 15 16 17 18 2.1561 1.4053 1.4802 1.2521 1.4254 1.427 1.497 1.4156 1.4057 1.0923 1.4112 1.0934 1.4131 1.0947 1.0953 1.1031 1.1029 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 5 5 6 1 1 4 4 4 8 5 5 9 6 6 9 7 7 8 2 2 3 2 2 2 16 16 17 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 6 10 10 4 7 7 8 12 12 9 13 13 9 14 14 8 15 15 3 4 4 16 17 18 17 18 18 115.0295 118.0263 123.5498 118.4215 124.8844 114.8322 120.2793 121.6823 117.6127 120.705 120.557 119.5916 119.8515 119.5333 120.0013 120.4653 119.9211 119.3947 120.6842 121.7257 111.165 127.1089 110.3458 110.2885 104.7307 109.0181 111.2014 111.2104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 10 10 10 6 6 10 10 5 5 10 10 5 5 6 6 1 1 4 4 4 4 12 12 5 5 13 13 6 6 14 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 10 10 11 11 11 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 3 4 16 17 18 1 7 1 7 8 12 8 12 2 3 2 3 9 13 9 13 9 14 9 14 8 15 8 15 7 15 7 0.3429 -179.4346 61.1006 -59.4052 -179.1429 -179.2009 0.0164 1.375 -179.4078 -0.2337 179.8343 179.2206 -0.7114 -172.5976 7.6397 7.9804 -171.7823 179.5138 -0.4794 0.2213 -179.7719 0.2114 -179.7895 -179.8586 0.1404 -0.2465 179.8198 179.7467 -0.187 0.0316 179.9644 -179.9675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.9888699999999 AuxInfo=1/0/N:11,8,9,6,7,4,5,10,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18IOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s2;s6;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.273368 0.000000 3.376574 2.301891 0.000000 3.071725 2.334569 2.384248 0.000000 2.093743 3.441493 3.111489 1.394991 0.000000 4.377690 2.885444 3.412647 1.394910 2.416095 0.000000 3.010259 4.594799 4.431620 2.416089 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0.00332 0.00785 -0.00251 -0.00040 -0.00039 -0.00071 0.00054 0.00232 0.00116 0.00069 0.00037 0.00019 0.00023 0.00010 0.00944 -0.00404 0.00012 -0.00053 0.00211 -0.00157 0.01007 -0.00898 0.02631 0.01341 -0.00513 0.02233 -0.03484 -0.08073 -0.00142 -0.09715 -0.09818 -0.00728 0.00579 0.07274 0.04335 0.11784 -0.01042 0.00335 -0.00575 -0.01074 0.02369 -0.00866 0.02780 0.00454 -0.00692 0.02812 0.09559 0.05279 -0.01521 -0.08489 0.19868 -0.26030 -0.05183 0.02400 -0.33154 -0.29800 1.74399 -0.37959 -0.71281 -0.78451 -0.23729 -0.22366 -0.65866 0.20102 -0.08087 0.53038 -0.61575 -0.32793 0.21862 1.06280 0.59398 0.44443 0.59418 0.12822 -0.20456 0.27738 0.02428 0.02272 0.53092 -0.25650 0.46586 0.12816 -0.76836 0.20898 -0.58590 0.06400 -0.32270 0.13227 0.02897 0.03464 0.12785 -0.01919 -0.40983 -0.12088 -0.36749 -0.31836 -1.59535 0.31681 0.32768 -0.22602 0.18042 -0.32481 0.11286 -0.10422 -0.31007 -0.58226 0.77385 -2.20213 0.06175 -0.03208 -0.44612 -0.17448 -0.86755 -0.37498 0.05528 0.34640 -0.00034 0.05199 -0.03689 0.02053 -0.12306 0.00073 0.04211 0.02053 0.02002 -0.01211 0.04419 0.02018 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.03538 0.96771 1.04222 0.74347 1.05873 0.77083 0.34092 0.83371 0.03216 0.01305 0.02844 1.13232 0.85935 0.95047 0.86545 1.03217 1.22267 1.19620 0.17932 0.41054 0.37654 1.13252 0.85914 0.97755 0.85557 1.27026 1.04581 1.06620 0.38243 0.31686 0.29462 1.17424 0.81385 0.76080 0.36189 0.90990 0.92712 0.81948 -0.07475 -0.33207 0.16229 1.17444 0.81384 0.73777 0.75900 0.92785 0.82171 0.81561 0.17375 0.03501 0.28612 1.17436 0.81399 0.75731 0.52753 0.93881 0.92448 0.76536 0.09405 0.11318 0.22952 1.17437 0.81405 0.75887 0.49154 0.91500 0.94199 0.77300 0.00965 0.07711 0.21405 1.17437 0.81414 0.75689 0.50460 0.92184 0.94268 0.76260 -0.01490 0.13278 0.22976 1.17440 0.81413 0.76014 0.50146 0.94857 0.91476 0.75762 0.15752 -0.03193 0.22515 1.17450 0.81380 0.80275 0.25335 0.92434 0.77455 0.79534 0.07741 0.16491 0.11832 1.17428 0.81436 0.75185 0.65609 0.68999 0.98998 0.98863 0.04780 0.20194 0.19800 0.51690 0.22544 0.51665 0.22607 0.51920 0.23914 0.51869 0.23712 0.51407 0.24471 0.51351 0.23958 0.51581 0.24568 -0.5401 -2.5233 -1.3137 2.8956 -62.4676 -73.6953 -84.0940 -2.3237 -3.7024 -3.8749 10.9514 -0.2764 -10.6750 -2.3237 -3.7024 -3.8749 12.9043 -118.7998 13.3593 -0.9267 -56.1632 -13.2573 2.5474 -43.5998 4.2954 -3.0560 -1355.8039 -1302.3337 -208.5986 -6.2558 -28.9988 65.1342 19.7282 -4.5429 40.7711 -481.4335 -319.5159 -281.4635 5.4995 -4.3351 -0.6322 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.9888699999999 AuxInfo=1/0/N:11,8,9,6,7,4,5,10,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18IOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s2;s6;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.919220 0.000000 3.152575 2.322337 0.000000 3.193147 2.394822 2.463817 0.000000 2.156124 3.743374 3.049541 1.425424 0.000000 4.500351 2.690094 3.694169 1.427000 2.445341 0.000000 3.035823 4.848826 4.456558 2.463822 1.415558 2.809929 0.000000 4.985931 4.091860 4.919848 2.473713 2.835726 1.405669 2.444946 0.000000 4.392446 4.991246 5.226328 2.851759 2.454863 2.435394 1.411174 1.413130 0.000000 3.524804 1.405344 1.252071 1.496999 2.575159 2.512134 3.860199 3.820367 4.347401 0.000000 5.762075 1.480213 2.704161 3.756050 4.995148 4.166860 6.213494 5.567593 6.454993 2.434386 0.000000 5.354548 2.252249 3.915365 2.162052 3.425175 1.092335 3.902097 2.176504 3.432051 2.668700 3.635109 0.000000 3.032714 5.840923 5.153439 3.451282 2.174373 3.903310 1.093386 3.435032 2.173230 4.745364 7.151929 4.995466 0.000000 6.080085 4.694819 5.849379 3.461126 3.930405 2.170974 3.440099 1.094701 2.182652 4.682943 6.128131 2.510824 4.343637 0.000000 5.196834 6.053574 6.306129 3.946965 3.441446 3.433529 2.169875 2.185473 1.095293 5.442681 7.524937 4.347397 2.493014 2.527096 0.000000 5.814837 2.131517 2.699281 4.106689 5.246301 4.639378 6.508819 6.027188 6.840474 2.731606 1.103125 4.184965 7.399945 6.628799 7.914969 0.000000 5.652704 2.130655 2.671319 4.104089 5.186695 4.715285 6.471405 6.098220 6.859538 2.718226 1.102938 4.321049 7.334494 6.736587 7.937981 1.796193 0.000000 6.760196 2.055769 3.772069 4.450033 5.788797 4.545664 6.898099 5.891961 6.945401 3.316674 1.099021 3.784903 7.895098 6.276275 7.972968 1.817037 1.816980 0.000000 0.8724600 0.5239609 0.3284808 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 124 124 124 125 125 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3160 NPrTT= 15990 LenC2= 3030 LenP2D= 10860. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 8.72D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 124 124 124 124 124 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -470.130684554139 -470.073575104377 0.057109449762 -470.233023072460 -0.159447968083 -470.249494188510 -0.016471116050 -470.315814437275 -0.066320248765 -470.319499918854 -0.003685481579 -470.319863750502 -0.000363831647 -470.319959604703 -0.000095854201 -470.319963607176 -0.000004002473 -470.319964014808 -0.000000407632 -470.319964071988 -0.000000057180 -470.319964077680 -0.000000005693 -470.319964077886 -0.000000000205 -470.319964077912 -0.000000000026 -470.319964077913 -0.000000000001 -470.319964078 15 4.607921541879e+02 -2.185938207163e+03 7.084369696318e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=32078836. IVT= 66961 IEndB= 66961 NGot= 939524096 MDV= 908445386 LenX= 908445386 LenY= 908429320 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= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.12498975e-01 -9.92737061e-01 -5.16842447e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 53 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.005895001 0.017865570 -0.002897224 -0.013652847 -0.014744082 -0.015865787 0.017452025 0.013145573 0.017169093 0.000577207 -0.004498426 -0.004122933 -0.004924359 0.004134488 0.002105023 -0.005833576 -0.013665188 -0.000112082 -0.011244039 0.007586814 -0.002404042 -0.003634462 -0.011591031 0.002580197 -0.008911270 -0.003445109 -0.000863927 0.000345716 0.004812238 0.002164244 0.022335404 -0.001124650 -0.000746815 0.005703986 -0.001739480 -0.000359460 -0.000724680 0.005236944 -0.001004730 -0.002096715 -0.005776588 0.000722115 -0.006180578 0.000145474 -0.000825932 0.004245354 0.001299474 0.006627965 0.003623360 0.006142352 0.002734809 -0.002975528 -0.003784374 -0.004900514 0.022335404 0.007899589 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -470.331398031027 -470.331425437405 -0.000027406378 -470.331425621201 -0.000000183796 -470.331425585815 0.000000035386 -470.331425660331 -0.000000074516 -470.331425662032 -0.000000001700 -470.331425662055 -0.000000000024 -470.331425662068 -0.000000000013 -470.331425662070 -0.000000000001 -470.331425662 9 4.601131088782e+02 -2.165807371081e+03 6.989075550416e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=32078836. IVT= 66961 IEndB= 66961 NGot= 939524096 MDV= 908445386 LenX= 908445386 LenY= 908429320 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= 7875 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 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 -18.810743 -18.765020 -10.035756 -9.970429 -9.953682 -9.947791 -9.931528 -9.930056 -9.928023 -9.925678 -1.012343 -0.934176 -0.804674 -0.719354 -0.708819 -0.661126 -0.632114 -0.584749 -0.557201 -0.516844 -0.484448 -0.443700 -0.432120 -0.427088 -0.411165 -0.399022 -0.381031 -0.376730 -0.372439 -0.339082 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1.494471 1.632418 1.431169 1.640835 0.859432 1.554976 1.439268 1.662317 1.379476 1.353319 1.458118 1.334357 1.397271 2.044014 1.302462 1.301994 1.149068 1.236880 1.449250 1.534795 1.820342 1.052532 2.095887 1.596782 1.390279 0.829595 1.430394 1.779673 1.285597 1.401217 1.946238 1.906951 0.439235 0.222632 0.358608 1.792462 1.147362 1.286573 1.175680 1.367101 1.955713 1.295915 1.096050 1.754468 1.187975 1.343645 1.219417 1.544920 1.465442 1.465022 1.467950 1.272062 1.759675 1.299922 1.914295 1.334373 2.107131 1.517442 1.597768 1.451239 2.171562 1.565267 1.858379 1.991375 1.956104 1.495387 2.097434 2.129083 1.995415 1.693085 2.064644 2.737188 2.358779 2.470270 2.346887 2.223020 2.678337 2.667411 2.526848 1.444944 2.228791 2.555856 2.710752 2.707926 2.607870 2.825749 2.893758 2.689980 2.866965 3.001555 2.513242 2.554106 2.776771 2.681615 2.611044 2.249995 2.845172 2.592898 2.848988 2.946589 5.062519 5.392793 2.893553 57.399763 57.404474 57.390191 57.401853 57.383627 57.390456 57.386237 57.379404 105.848292 105.839694 4.601131088782D+02 PT1045S Sat Jun 3 14:32:00 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 I O O C C C C C C C C H H H H H H H 0.133391 -0.225012 -0.200964 0.477263 -0.545105 -0.338599 -0.169624 -0.224768 -0.221812 0.100735 -0.512917 0.257653 0.257273 0.241654 0.244190 0.241227 0.246913 0.238504 0.00000 -9.94779 -9.93153 -9.93006 -9.92802 -9.92568 -1.01234 -0.93418 -0.80467 -0.71935 -0.70882 -0.66113 -0.63211 -0.58475 -0.55720 -0.51684 -0.48445 -0.44370 -0.43212 -0.42709 -0.41117 -0.39902 -0.38103 -0.37673 -0.37244 -0.33908 -0.33448 -0.32008 -0.30463 -0.27184 -0.26074 -0.25006 -0.24745 -0.21856 -0.21110 -0.09543 -0.06940 -0.05899 -0.00723 0.03866 0.04389 0.05069 0.05326 0.09021 0.09805 0.10851 0.12285 0.12990 0.15377 0.15787 0.17014 0.18141 0.19039 0.19980 0.22446 0.22735 0.23906 0.25109 0.26284 0.26948 0.28019 0.29831 0.31110 0.33186 0.34197 0.34629 0.35142 0.36868 0.37884 0.38328 0.38793 0.39453 0.42483 0.42955 0.44842 0.45178 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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 -18.81074 -18.76502 -10.03576 -9.97043 -9.95368 -9.94779 -9.93153 -9.93006 -9.92802 -9.92568 -1.01234 -0.93418 -0.80467 -0.71935 -0.70882 -0.66113 -0.63211 -0.58475 -0.55720 -0.51684 -0.48445 -0.44370 -0.43212 -0.42709 -0.41117 -0.39902 -0.38103 -0.37673 -0.37244 -0.33908 -0.33448 -0.32008 -0.30463 -0.27184 -0.26074 -0.25006 -0.24745 -0.21856 -0.21110 -0.09543 -0.06940 -0.05899 -0.00723 0.03866 0.04389 0.05069 0.05326 0.09021 0.09805 0.10851 0.12285 0.12990 0.15377 0.15787 0.17014 0.18141 0.19039 0.19980 0.22446 0.22735 0.23906 0.25109 0.26284 0.26948 0.28019 0.29831 0.31110 0.33186 0.34197 0.34629 0.35142 0.36868 0.37884 0.38328 0.38793 0.39453 0.42483 0.42955 0.44842 0.45178 0.47704 0.48901 0.49564 0.53655 0.58627 0.60344 0.62376 0.65888 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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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.03684 0.96068 1.07888 0.69457 1.04950 0.81460 0.30853 0.84136 0.03606 0.00884 0.03039 1.13240 0.85930 0.95002 0.89432 1.00749 1.14997 1.25779 0.21914 0.35097 0.47435 1.13255 0.85910 0.97794 0.86342 1.24667 1.10751 1.01617 0.37935 0.26798 0.37592 1.17434 0.81392 0.75265 0.47116 0.88513 0.91233 0.81167 -0.04463 -0.29749 0.21187 1.17456 0.81386 0.74169 0.74703 0.92436 0.79932 0.78415 0.13105 0.05905 0.27679 1.17441 0.81399 0.75761 0.56120 0.94571 0.92290 0.73253 0.05046 0.12728 0.22215 1.17441 0.81409 0.75947 0.50242 0.90940 0.93623 0.76277 0.01110 0.06131 0.22192 1.17440 0.81415 0.75494 0.52603 0.91568 0.93984 0.75581 -0.02322 0.12189 0.24335 1.17445 0.81414 0.76152 0.51880 0.94631 0.91058 0.73805 0.14682 -0.02985 0.23433 1.17460 0.81385 0.80149 0.24989 0.90553 0.80370 0.74114 0.06310 0.09158 0.17312 1.17437 0.81432 0.75203 0.66934 0.66503 0.98266 0.98014 0.05491 0.19931 0.20493 0.51052 0.20430 0.51305 0.23069 0.51458 0.24771 0.51427 0.24572 0.50960 0.24662 0.50940 0.24542 0.51314 0.25512 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 I O O C C C C C C C C H H H H H H H 0.139741 -0.295732 -0.226624 0.309079 -0.451871 -0.308243 -0.153116 -0.222881 -0.215149 0.182000 -0.497057 0.285178 0.256259 0.237712 0.240005 0.243774 0.245180 0.231744 0.00000 -3.18979094e-01 -1.20048661e+00 -1.41706555e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8108 -3.0513 -0.3602 3.1777 -62.7966 -76.5270 -81.2016 -4.1353 -1.3051 -0.2568 10.7118 -3.0186 -7.6932 -4.1353 -1.3051 -0.2568 30.1258 -139.6927 6.3835 -2.2918 -71.0377 -2.7191 15.9039 -47.0470 0.9977 -1.5046 -1444.6170 -1510.0776 -119.5988 51.3703 9.3687 115.6501 -34.0936 29.0561 -46.9716 -554.6712 -318.7351 -312.4393 -12.1332 6.7031 36.4024 0 -470.3314257 4.674E-9 1.357E-5 7.9639914,-2.2442736,-5.7197179,-3.0744592,-0.9702949,-0.1908915 C01 [X(C8H7I1O2)] -0.3189791 -1.2004866 -0.1417066 @ -0.000012179 -0.000004731 0.000002360 -0.000025357 0.000004493 0.000006273 0.000002923 0.000018378 0.000003908 0.000024428 -0.000019044 0.000001489 0.000005979 0.000023210 0.000000132 0.000001449 0.000015740 -0.000005502 0.000016801 -0.000005530 0.000002802 0.000008460 -0.000008923 -0.000000301 -0.000015265 0.000003584 0.000001263 -0.000039518 -0.000029374 -0.000006070 0.000037515 0.000038688 -0.000001146 0.000003546 -0.000003406 0.000000933 -0.000010741 -0.000011008 0.000008366 0.000003986 -0.000002316 -0.000006884 0.000004656 -0.000007408 0.000001570 -0.000006518 -0.000009539 -0.000002424 -0.000007268 -0.000006519 -0.000002906 0.000007103 0.000003707 -0.000003863 254.9888699999999 AuxInfo=1/0/N:11,8,9,6,7,4,5,10,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18IOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s2;s6;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000069132 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H7IO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 254.9888699999999 0 1 AuxInfo=1/0/N:11,8,9,6,7,4,5,10,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18IOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s2;s6;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9092.inp" -scrdir="/scratch/" chk=000069132-Freq.chk nprocshared=8 mem=31GB #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 000069132 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 127 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000156 0.000049 0.150692 0.040766 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.597811e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 536.4553135719 125 287 125 39 39 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.9888699999999 AuxInfo=1/0/N:11,8,9,6,7,4,5,10,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18IOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s2;s6;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.919220 0.000000 3.152574 2.322336 0.000000 3.193147 2.394821 2.463816 0.000000 2.156124 3.743374 3.049541 1.425424 0.000000 4.500350 2.690094 3.694168 1.426999 2.445340 0.000000 3.035823 4.848827 4.456558 2.463822 1.415558 2.809929 0.000000 4.985931 4.091860 4.919847 2.473712 2.835726 1.405669 2.444946 0.000000 4.392446 4.991246 5.226328 2.851759 2.454863 2.435394 1.411173 1.413131 0.000000 3.524803 1.405345 1.252070 1.496999 2.575158 2.512134 3.860199 3.820367 4.347401 0.000000 5.762074 1.480213 2.704161 3.756049 4.995148 4.166859 6.213493 5.567592 6.454993 2.434386 0.000000 5.354547 2.252249 3.915364 2.162052 3.425174 1.092335 3.902097 2.176503 3.432052 2.668700 3.635109 0.000000 3.032715 5.840923 5.153439 3.451282 2.174374 3.903309 1.093386 3.435032 2.173230 4.745364 7.151929 4.995467 0.000000 6.080084 4.694820 5.849379 3.461126 3.930405 2.170974 3.440099 1.094701 2.182653 4.682944 6.128131 2.510825 4.343637 0.000000 5.196834 6.053574 6.306129 3.946966 3.441446 3.433529 2.169875 2.185474 1.095293 5.442681 7.524937 4.347397 2.493014 2.527096 0.000000 5.814837 2.131517 2.699281 4.106690 5.246302 4.639378 6.508820 6.027188 6.840475 2.731607 1.103126 4.184965 7.399946 6.628799 7.914969 0.000000 5.652704 2.130654 2.671319 4.104089 5.186694 4.715285 6.471405 6.098220 6.859538 2.718226 1.102937 4.321048 7.334494 6.736587 7.937981 1.796193 0.000000 6.760196 2.055769 3.772069 4.450032 5.788797 4.545664 6.898100 5.891961 6.945402 3.316674 1.099021 3.784903 7.895099 6.276276 7.972968 1.817037 1.816979 0.000000 C8H7IO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.9888699999999 AuxInfo=1/0/N:11,8,9,6,7,4,5,10,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18IOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s2;s6;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.8724600 0.5239610 0.3284809 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= 3160 NPrTT= 15990 LenC2= 3030 LenP2D= 10860. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 8.72D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 124 124 124 124 124 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -470.154249369638 -470.072192247396 0.082057122243 -470.248750925173 -0.176558677777 -470.263490641378 -0.014739716205 -470.323687551375 -0.060196909998 -470.330625576102 -0.006938024727 -470.331312242940 -0.000686666838 -470.331436052358 -0.000123809418 -470.331443043608 -0.000006991250 -470.331443699338 -0.000000655730 -470.331443753614 -0.000000054276 -470.331443761188 -0.000000007574 -470.331443761736 -0.000000000548 -470.331443761848 -0.000000000112 -470.331443761865 -0.000000000016 -470.331443762 15 4.601132877751e+02 -2.165808134571e+03 6.989080894623e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=32079290. IVT= 67415 IEndB= 67415 NGot= 4160749568 MDV= 4129670404 LenX= 4129670404 LenY= 4129654338 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= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 4160749259 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=32049054. 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= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 55 vectors produced by pass 0 Test12= 5.88D-15 1.75D-09 XBig12= 3.24D+02 1.02D+01. AX will form 55 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.88D-15 1.75D-09 XBig12= 9.77D+01 2.48D+00. 54 vectors produced by pass 2 Test12= 5.88D-15 1.75D-09 XBig12= 7.31D-01 1.55D-01. 54 vectors produced by pass 3 Test12= 5.88D-15 1.75D-09 XBig12= 3.02D-04 2.50D-03. 42 vectors produced by pass 4 Test12= 5.88D-15 1.75D-09 XBig12= 8.32D-08 3.48D-05. 8 vectors produced by pass 5 Test12= 5.88D-15 1.75D-09 XBig12= 6.87D-12 4.05D-07. 2 vectors produced by pass 6 Test12= 5.88D-15 1.75D-09 XBig12= 8.23D-16 4.24D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 269 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.818 -10.337 149.580 -0.090 -0.538 45.092 280.132 -45.629 296.404 1.602 -4.208 65.488 (Enter /mnt/data/applications/G09/g09/l716.exe) PT388.200S Sat Jun 3 14:33:30 2017 -18.81073 -18.76501 -10.03575 -9.97041 -9.95368 -9.94778 -9.93152 -9.93005 -9.92802 -9.92567 -1.01234 -0.93417 -0.80466 -0.71935 -0.70881 -0.66112 -0.63211 -0.58474 -0.55720 -0.51684 -0.48444 -0.44369 -0.43211 -0.42708 -0.41116 -0.39902 -0.38103 -0.37672 -0.37243 -0.33907 -0.33448 -0.32007 -0.30462 -0.27183 -0.26074 -0.25005 -0.24745 -0.21855 -0.21110 -0.09542 -0.06938 -0.05899 -0.00722 0.03866 0.04389 0.05067 0.05326 0.09021 0.09805 0.10851 0.12285 0.12990 0.15377 0.15788 0.17014 0.18141 0.19038 0.19980 0.22444 0.22735 0.23905 0.25109 0.26284 0.26950 0.28019 0.29829 0.31110 0.33186 0.34195 0.34627 0.35142 0.36867 0.37884 0.38326 0.38794 0.39455 0.42484 0.42956 0.44843 0.45179 0.47703 0.48899 0.49566 0.53656 0.58625 0.60343 0.62379 0.65885 0.66185 0.69871 0.73496 0.75901 0.78117 0.80536 0.82006 0.83576 0.86556 0.89117 0.90412 0.94412 0.97432 1.03318 1.04245 1.06956 1.08652 1.11469 1.15822 1.16402 1.21346 1.22657 1.31258 1.45122 1.68252 1.73637 13.29822 22.24951 22.47781 22.50173 22.54341 22.57317 22.64278 22.66536 22.75674 41.50490 41.55612 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 I O O C C C C C C C C H H H H H H H 0.139785 -0.295698 -0.226651 0.309095 -0.451896 -0.308332 -0.153142 -0.222878 -0.215116 0.182058 -0.497122 0.285199 0.256274 0.237711 0.239984 0.243782 0.245186 0.231761 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 I O O C C C C C C C C 0.139785 -0.295698 -0.226651 0.309095 -0.451896 -0.023133 0.103132 0.014832 0.024868 0.182058 0.223607 0.00000 -8.59056143e-01 9.04484644e-01 -7.63373165e-02 1.47817678e+02 -1.03370959e+01 1.49580409e+02 -8.98840512e-02 -5.38027790e-01 4.50924772e+01 -11.0801 -6.8574 -2.7466 0.0003 0.0004 0.0006 17.1962 88.6055 107.7795 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1818 88.5993 107.7774 115.9437 140.7109 203.7351 223.8659 234.2986 319.0599 374.7465 430.0686 468.2489 487.1095 629.3511 669.1998 672.1221 739.5920 769.7850 782.8216 885.1418 922.8019 973.0688 995.1902 1001.5145 1039.0237 1067.2642 1114.5981 1128.4854 1146.5607 1177.0888 1229.0529 1265.2115 1366.3223 1410.9211 1424.1781 1449.6150 1451.5189 1464.4997 1562.6199 1591.2616 1634.0402 3004.0912 3105.3872 3139.2685 3147.8980 3157.6582 3174.0487 3188.2315 7.6285 3.1703 1.2723 4.5889 3.5202 5.2715 4.9655 9.5919 5.2141 6.6861 3.3940 5.4680 4.8462 6.7034 6.6450 4.8240 2.3094 6.0105 1.7679 1.3711 8.1293 1.3832 7.9044 1.3523 3.5030 2.9409 1.2638 1.7061 1.4623 1.0660 3.6166 1.4074 10.9063 1.9944 1.1848 2.3593 1.0508 1.0515 6.1635 6.4467 10.5490 1.0296 1.1044 1.0866 1.1047 1.0922 1.0964 1.0962 0.0013 0.0147 0.0087 0.0363 0.0411 0.1289 0.1466 0.3102 0.3127 0.5532 0.3699 0.7064 0.6775 1.5643 1.7533 1.2840 0.7443 2.0985 0.6383 0.6329 4.0787 0.7717 4.6124 0.7992 2.2281 1.9737 0.9250 1.2801 1.1326 0.8702 3.2188 1.3274 11.9959 2.3392 1.4158 2.9211 1.3044 1.3288 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