Gaussian 09 GINC-KIMIK2109 CBGUSER 000142184 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.1072999999999 0 1 AuxInfo=1/0/N:14,15,12,13,9,7,8,10,11,5,6,3,4,1,2/CRV:5.3,6.3,7.3,8.3,9.3,11.2,12.1,13.1/rA:27OOO1O1NN2C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s1s3s7;s2s4s8;s1;s2;s12;s13;s9;s5;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11668.inp" -scrdir="/scratch/" chk=000142184.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000142184 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 14 14 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 14.0030740 14.0030740 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 2 2 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 4 5 5 5 6 7 7 8 8 9 12 12 12 13 13 13 14 14 14 15 15 15 10 12 11 13 10 11 6 7 17 8 9 10 9 11 16 14 18 19 15 20 21 22 23 24 25 26 27 1.3844 1.432 1.3809 1.4321 1.2483 1.2434 1.344 1.364 1.0126 1.3357 1.3734 1.4266 1.4079 1.435 1.0811 1.5139 1.0954 1.0954 1.5139 1.0956 1.0954 1.0935 1.095 1.095 1.0935 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 10 11 6 6 7 5 5 5 9 6 6 9 7 7 8 1 1 3 2 2 4 1 1 1 14 14 18 2 2 2 15 15 20 12 12 12 22 22 23 13 13 13 25 25 26 1 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 13 7 17 17 8 9 10 10 9 11 11 8 16 16 3 7 7 4 8 8 14 18 19 18 19 19 15 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 117.4259 117.1072 113.8268 118.1992 127.974 103.1257 105.8683 124.6768 129.4549 112.7028 119.8378 127.4594 104.4764 127.0748 128.4488 121.023 114.5061 124.471 121.6689 114.1858 124.1454 109.0084 109.3543 109.3575 109.8403 109.8397 109.4248 109.0067 109.366 109.3717 109.8219 109.8256 109.4333 110.9582 110.5959 110.5962 108.8529 108.8523 106.8718 110.9591 110.5941 110.5992 108.8564 108.8558 106.8625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 12 12 10 10 10 13 13 11 11 11 7 17 6 6 17 17 5 5 5 5 10 10 5 5 9 9 6 6 11 11 6 6 9 9 1 1 1 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 12 12 12 11 11 13 13 13 6 6 7 7 7 7 8 8 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 3 7 14 18 19 4 8 15 20 21 8 8 9 10 9 10 9 11 8 16 8 16 1 3 1 3 7 16 7 16 2 4 2 4 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 -0.0069 179.9869 -179.9971 -59.899 59.9037 0.0076 179.9849 179.9967 59.9151 -59.9137 0.0045 179.9919 -0.018 179.9509 179.996 -0.0351 0.011 -179.9838 0.0226 179.9878 -179.9442 0.021 -179.9519 0.0417 0.0093 -179.9971 -0.0219 -179.9864 179.9725 0.008 -179.9869 -0.0102 0.0191 179.9957 179.9964 -59.0998 59.0931 60.1987 -178.8975 -60.7047 -60.2024 60.7014 178.8943 -179.9945 -59.0869 59.0951 -60.1947 60.7129 178.895 60.1964 -178.896 -60.714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 162 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= 5727 LenP2D= 18838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 8.81D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00583 0.00583 0.01268 0.01269 0.01626 0.01737 0.01790 0.01898 0.01931 0.01944 0.02064 0.02124 0.02167 0.02237 0.02303 0.04572 0.05458 0.05499 0.05507 0.05594 0.05674 0.05818 0.05832 0.06101 0.10539 0.11289 0.13546 0.13569 0.14327 0.15855 0.16000 0.16000 0.16000 0.16011 0.16021 0.16049 0.18387 0.21571 0.21946 0.22107 0.23914 0.24948 0.25000 0.25000 0.25110 0.25287 0.26307 0.30234 0.30930 0.31683 0.32824 0.34182 0.34193 0.34197 0.34238 0.34240 0.34243 0.34338 0.34414 0.34510 0.34666 0.35892 0.38535 0.40921 0.41208 0.42416 0.45538 0.46251 0.48119 0.49115 0.51186 0.56067 0.56479 0.82134 0.85289 RFO step: Lambda=-3.03809459D-07. 1 2 0.00095022 0.00000041 0.00000020 0.00000015 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 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.62145 2.83382 2.65250 2.82496 2.38254 2.36352 2.58315 2.63048 1.92925 2.61474 2.65445 2.77738 2.69889 2.79849 2.05059 2.87982 2.08782 2.08782 2.88156 2.08831 2.08831 2.08831 2.08463 2.08463 2.08857 2.08512 2.08512 2.02087 2.01485 1.98229 2.10166 2.19924 1.80835 1.84916 2.08729 2.34673 1.94906 2.09482 2.23930 1.83592 2.22476 2.22250 2.17349 1.95324 2.15645 2.15588 1.91184 2.21546 1.86102 1.88630 1.88630 1.96816 1.96816 1.89052 1.86287 1.89003 1.89004 1.96586 1.96586 1.88649 1.91322 1.93726 1.93726 1.89075 1.89075 1.89338 1.91550 1.93656 1.93657 1.89052 1.89052 1.89293 -0.00005 -3.14154 -3.14157 -1.02119 1.02123 0.00045 3.14113 -3.14158 1.02084 -1.02082 -0.00002 3.14154 -0.00003 3.14158 3.14159 0.00001 0.00007 -3.14154 0.00007 -3.14159 -3.14155 -0.00003 3.14153 0.00004 -0.00004 -3.14152 -0.00009 3.14157 3.14152 0.00000 -3.14106 -0.00042 0.00051 3.14115 3.14159 -1.05358 1.05358 1.07407 -3.12110 -1.01394 -1.07408 1.01394 3.12110 -3.14158 -1.05282 1.05284 -1.06963 1.01914 3.12480 1.06963 -3.12479 -1.01913 -0.00002 0.00003 -0.00005 -0.00007 0.00021 0.00017 0.00001 0.00011 0.00001 0.00003 0.00006 0.00009 0.00016 0.00012 -0.00001 0.00006 0.00003 0.00003 0.00006 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00006 0.00006 0.00004 0.00000 -0.00003 0.00001 -0.00004 0.00007 -0.00003 -0.00002 0.00006 -0.00005 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00001 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 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00008 -0.00041 -0.00012 -0.00030 0.00004 0.00009 0.00010 0.00007 0.00002 0.00012 0.00014 0.00008 0.00011 0.00019 0.00002 0.00011 0.00009 0.00009 0.00010 0.00009 0.00009 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 -0.00002 0.00009 -0.00005 -0.00009 0.00014 0.00002 0.00008 0.00019 -0.00027 0.00003 0.00005 -0.00008 -0.00008 -0.00006 0.00013 0.00003 -0.00025 0.00022 0.00000 -0.00011 0.00010 0.00005 0.00018 0.00018 -0.00007 -0.00007 -0.00024 0.00007 0.00013 0.00012 -0.00004 -0.00004 -0.00022 -0.00012 -0.00001 -0.00001 0.00004 0.00004 0.00006 -0.00010 -0.00002 -0.00002 0.00004 0.00004 0.00007 0.00006 -0.00005 0.00000 0.00005 -0.00005 -0.00038 0.00040 0.00000 -0.00006 0.00006 0.00005 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00007 -0.00006 -0.00003 0.00001 -0.00003 0.00001 0.00005 -0.00006 0.00005 -0.00006 0.00007 0.00002 0.00005 0.00000 -0.00043 0.00038 -0.00041 0.00041 0.00000 -0.00003 0.00003 -0.00021 -0.00024 -0.00018 0.00021 0.00018 0.00024 -0.00001 -0.00004 0.00003 0.00018 0.00015 0.00021 -0.00018 -0.00021 -0.00015 -0.00011 0.00029 -0.00005 -0.00004 0.00021 0.00014 -0.00011 0.00012 -0.00001 -0.00013 -0.00001 0.00009 0.00026 0.00007 -0.00004 0.00010 -0.00001 -0.00001 0.00012 0.00001 0.00002 0.00003 0.00001 0.00001 0.00001 0.00002 0.00002 0.00031 0.00021 0.00017 0.00006 -0.00023 0.00003 -0.00021 0.00022 -0.00001 -0.00010 0.00024 -0.00013 0.00012 -0.00002 -0.00009 -0.00008 0.00024 -0.00016 -0.00004 0.00002 0.00002 0.00017 -0.00002 -0.00002 -0.00001 -0.00001 -0.00011 0.00008 0.00004 0.00004 -0.00002 -0.00002 -0.00012 0.00012 -0.00005 -0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00003 0.00002 0.00000 0.00007 -0.00008 -0.00007 0.00006 0.00000 -0.00005 0.00005 -0.00008 -0.00002 0.00010 0.00006 0.00004 0.00000 0.00002 0.00002 -0.00008 -0.00004 -0.00003 0.00001 0.00001 0.00005 -0.00005 0.00000 0.00004 -0.00001 0.00004 -0.00001 -0.00007 0.00006 -0.00007 0.00006 0.00000 0.00003 -0.00003 -0.00008 -0.00005 -0.00012 0.00008 0.00012 0.00005 0.00000 0.00000 -0.00001 0.00009 0.00010 0.00009 -0.00010 -0.00009 -0.00010 -0.00003 -0.00013 -0.00017 -0.00034 0.00025 0.00022 0.00000 0.00018 0.00002 -0.00001 0.00012 0.00017 0.00037 0.00027 -0.00002 0.00022 0.00009 0.00009 0.00022 0.00010 0.00010 0.00008 0.00006 0.00006 0.00006 0.00007 0.00007 0.00029 0.00030 0.00012 -0.00003 -0.00009 0.00004 -0.00013 0.00041 -0.00028 -0.00007 0.00028 -0.00021 0.00004 -0.00008 0.00004 -0.00004 -0.00002 0.00006 -0.00004 -0.00009 0.00012 0.00023 0.00016 0.00016 -0.00008 -0.00008 -0.00035 0.00016 0.00017 0.00016 -0.00006 -0.00006 -0.00034 0.00000 -0.00007 -0.00007 0.00004 0.00004 0.00007 -0.00011 -0.00003 -0.00003 0.00006 0.00005 0.00007 0.00003 -0.00004 0.00000 0.00012 -0.00012 -0.00044 0.00046 0.00000 -0.00011 0.00011 -0.00002 0.00003 0.00009 0.00005 0.00003 -0.00001 -0.00005 -0.00003 -0.00011 -0.00002 -0.00006 0.00003 0.00006 0.00000 0.00001 -0.00006 0.00011 0.00002 0.00009 -0.00001 -0.00050 0.00044 -0.00048 0.00046 0.00000 0.00001 0.00000 -0.00029 -0.00029 -0.00030 0.00029 0.00030 0.00029 -0.00001 -0.00003 0.00002 0.00027 0.00025 0.00030 -0.00027 -0.00030 -0.00025 2.62142 2.83369 2.65233 2.82462 2.38279 2.36375 2.58315 2.63066 1.92927 2.61473 2.65457 2.77755 2.69926 2.79876 2.05057 2.88004 2.08790 2.08790 2.88178 2.08841 2.08841 2.08839 2.08468 2.08468 2.08863 2.08519 2.08519 2.02115 2.01515 1.98241 2.10163 2.19915 1.80839 1.84903 2.08770 2.34645 1.94899 2.09511 2.23909 1.83596 2.22468 2.22254 2.17344 1.95323 2.15651 2.15584 1.91176 2.21559 1.86125 1.88646 1.88646 1.96808 1.96808 1.89017 1.86303 1.89020 1.89020 1.96580 1.96580 1.88615 1.91322 1.93719 1.93719 1.89078 1.89078 1.89345 1.91538 1.93653 1.93653 1.89057 1.89057 1.89300 -0.00002 -3.14157 -3.14157 -1.02107 1.02111 0.00001 3.14159 -3.14158 1.02073 -1.02071 -0.00005 3.14158 0.00006 -3.14155 -3.14157 0.00000 0.00002 -3.14157 -0.00004 3.14157 3.14158 0.00000 3.14159 0.00004 -0.00003 -3.14158 0.00001 3.14159 -3.14158 -0.00001 -3.14156 0.00002 0.00004 -3.14157 3.14159 -1.05358 1.05357 1.07378 -3.12139 -1.01424 -1.07378 1.01423 3.12139 -3.14159 -1.05285 1.05286 -1.06936 1.01938 3.12509 1.06936 -3.12509 -1.01938 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000206 0.000040 0.003242 0.000950 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.793326e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 5 5 5 6 7 7 8 8 9 12 12 12 13 13 13 14 14 14 15 15 15 10 12 11 13 10 11 6 7 17 8 9 10 9 11 16 14 18 19 15 20 21 22 23 24 25 26 27 1.3872 1.4996 1.4036 1.4949 1.2608 1.2507 1.3669 1.392 1.0209 1.3837 1.4047 1.4697 1.4282 1.4809 1.0851 1.5239 1.1048 1.1048 1.5249 1.1051 1.1051 1.1051 1.1031 1.1031 1.1052 1.1034 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 10 11 6 6 7 5 5 5 9 6 6 9 7 7 8 1 1 3 2 2 4 1 1 1 14 14 18 2 2 2 15 15 20 12 12 12 22 22 23 13 13 13 25 25 26 1 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 13 7 17 17 8 9 10 10 9 11 11 8 16 16 3 7 7 4 8 8 14 18 19 18 19 19 15 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 115.7871 115.4422 113.5766 120.416 126.0074 103.6107 105.949 119.5931 134.4578 111.673 120.0246 128.3024 105.1907 127.4694 127.3399 124.5317 111.9125 123.5558 123.5227 109.5406 126.9367 106.6286 108.077 108.0771 112.7674 112.7673 108.3188 106.7347 108.2905 108.2912 112.6357 112.6356 108.0877 109.6196 110.9966 110.9966 108.3317 108.3317 108.4827 109.7499 110.957 110.9571 108.3188 108.3188 108.4568 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 12 12 10 10 10 13 13 11 11 11 7 17 6 6 17 17 5 5 5 5 10 10 5 5 9 9 6 6 11 11 6 6 9 9 1 1 1 18 18 18 19 19 19 2 2 2 20 20 20 21 21 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 10 10 12 12 12 11 11 13 13 13 6 6 7 7 7 7 8 8 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 3 7 14 18 19 4 8 15 20 21 8 8 9 10 9 10 9 11 8 16 8 16 1 3 1 3 7 16 7 16 2 4 2 4 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 -0.0031 -179.997 -179.999 -58.51 58.512 0.0258 179.9734 -179.9996 58.4897 -58.4885 -0.0014 179.9972 -0.0019 -180.0007 -180.0004 0.0008 0.0042 -179.9969 0.0042 180.0 180.0027 -0.0015 179.9962 0.0023 -0.0021 -179.9961 -0.0054 179.9988 -180.0042 0.0 -179.9693 -0.0239 0.0295 -180.0252 179.9998 -60.3658 60.3655 61.5397 -178.8259 -58.0946 -61.5401 58.0943 178.8256 -179.9994 -60.3221 60.3232 -61.285 58.3922 179.0376 61.2855 -179.0372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.1072999999999 AuxInfo=1/0/N:14,15,12,13,9,7,8,10,11,5,6,3,4,1,2/CRV:5.3,6.3,7.3,8.3,9.3,11.2,12.1,13.1/rA:27OOO1O1NN2C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s1s3s7;s2s4s8;s1;s2;s12;s13;s9;s5;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.484660 0.000000 2.292625 6.516613 0.000000 6.556414 2.292599 6.831858 0.000000 3.658180 4.444194 2.910584 4.092764 0.000000 4.616716 3.598940 4.232076 2.800505 1.343954 0.000000 2.364356 4.176902 2.368324 4.548274 1.364007 2.268881 0.000000 4.225065 2.364261 4.535555 2.368199 2.098981 1.335735 2.198946 0.000000 2.880502 2.860552 3.660786 3.680161 2.184341 2.284306 1.373448 1.407915 0.000000 1.384442 5.386139 1.248257 5.967135 2.471793 3.628083 1.426563 3.605808 2.532116 0.000000 5.423503 1.380903 5.959059 1.243445 3.473671 2.398059 3.602899 1.434977 2.549295 4.977639 0.000000 1.431988 6.872079 2.694878 7.986360 4.870609 5.949206 3.680678 5.646871 4.312330 2.406981 6.855077 0.000000 6.865022 1.432066 7.947655 2.694962 5.779625 4.793757 5.602266 3.680670 4.292618 6.816924 2.399973 8.227783 0.000000 2.398852 7.195678 4.184942 8.662906 6.056782 6.980425 4.753397 6.432898 5.029000 3.693778 7.458075 1.513855 8.436279 0.000000 7.163808 2.398896 8.606305 4.185013 6.806965 5.996277 6.365549 4.753343 4.994054 7.399045 3.688229 8.414870 1.513862 8.349594 0.000000 2.756762 2.747622 4.177286 4.200042 3.237231 3.325540 2.201193 2.245830 1.081055 2.941433 2.967326 4.126135 4.109414 4.522161 4.486662 0.000000 4.163438 5.416814 2.814094 4.821621 1.012608 2.029222 2.141404 3.054395 3.173878 2.823710 4.363687 5.191542 6.718982 6.517079 7.794961 4.202621 0.000000 2.071272 7.406869 2.667274 8.388366 5.073737 6.220155 4.010647 6.046389 4.782418 2.687424 7.301634 1.095395 8.775895 2.148785 9.021011 4.706884 5.269913 0.000000 2.071349 7.407531 2.667298 8.389446 5.074293 6.220948 4.010874 6.047075 4.782648 2.687528 7.302530 1.095444 8.776641 2.148813 9.021512 4.706933 5.270512 1.788300 0.000000 7.406854 2.071609 8.357782 2.667785 6.057646 4.988353 6.013126 4.011132 4.769705 7.272120 2.680309 8.781349 1.095557 9.045998 2.148680 4.695893 6.948149 9.220488 9.393187 0.000000 7.407456 2.071571 8.358066 2.667716 6.057532 4.988167 6.013131 4.011006 4.769609 7.272423 2.680322 8.782173 1.095412 9.047049 2.148618 4.695937 6.948046 9.393120 9.222175 1.788501 0.000000 3.356275 8.288191 4.812544 9.741191 6.977683 7.972400 5.718291 7.488844 6.090974 4.543055 8.542387 2.161439 9.520588 1.093528 9.394396 5.613832 7.348279 2.498460 2.498499 10.129279 10.130442 0.000000 2.655893 6.894236 4.613083 8.479079 6.182867 6.996934 4.857768 6.339749 4.950064 3.973047 7.261881 2.158030 8.074056 1.095018 7.902067 4.333289 6.727136 3.062837 2.497081 8.788366 8.608590 1.780096 0.000000 2.655836 6.893525 4.613071 8.478017 6.182412 6.996231 4.857578 6.339096 4.949837 3.972976 7.260984 2.158019 8.073248 1.094998 7.901494 4.333229 6.726669 2.497082 3.062859 8.606584 8.788496 1.780074 1.759000 0.000000 8.255469 3.356312 9.686589 4.812661 7.799701 6.908169 7.425456 5.718238 6.058285 8.485058 4.536525 9.497201 2.161435 9.389923 1.093499 5.578887 8.772291 10.102850 10.103430 2.498245 2.498238 10.421702 8.919475 8.918817 0.000000 6.853069 2.655796 8.414657 4.613080 6.824567 6.133689 6.263206 4.857533 4.909665 7.194459 3.968588 8.044668 2.158033 7.894907 1.095044 4.292068 7.821162 8.574664 8.756514 2.496940 3.062732 8.917628 7.536180 7.327606 1.780133 0.000000 6.853855 2.655909 8.415083 4.613144 6.824612 6.133679 6.263362 4.857575 4.909729 7.194911 3.968726 8.045693 2.158048 7.896220 1.094979 4.292272 7.821216 8.757134 8.576025 3.062814 2.496970 8.919050 7.329396 7.537085 1.780074 1.758901 0.000000 0.9473306 0.2760183 0.2148943 -14.05625 -10.04971 -10.02891 -9.97324 -9.96200 -9.95229 -9.95142 -9.92848 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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|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 -18.81832 -18.80552 -18.77366 -18.75317 -14.10288 -14.05625 -10.04971 -10.02891 -9.97324 -9.96200 -9.95229 -9.95142 -9.92848 -9.89847 -9.89176 -1.03862 -1.02647 -1.01758 -0.95325 -0.93673 -0.80038 -0.77060 -0.72061 -0.71283 -0.64202 -0.63475 -0.59174 -0.57078 -0.55410 -0.51544 -0.50884 -0.46168 -0.46011 -0.44961 -0.44947 -0.43565 -0.41684 -0.41106 -0.39559 -0.39169 -0.37430 -0.37159 -0.36292 -0.35882 -0.35460 -0.33029 -0.32153 -0.30958 -0.29876 -0.27032 -0.26702 -0.26107 -0.25925 -0.25333 -0.24701 -0.22358 -0.10036 -0.07840 0.03036 0.05211 0.06198 0.06225 0.07689 0.08287 0.09073 0.10258 0.10915 0.12319 0.13504 0.15395 0.16116 0.16223 0.16747 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7.884407 7.014682 7.452373 5.752067 6.049898 8.591217 4.584305 9.683337 2.164643 9.551860 1.105222 5.518491 8.881968 10.277519 10.277088 2.549935 2.549936 10.596887 9.092238 9.092720 0.000000 6.942810 2.678194 8.488983 4.669469 6.865069 6.196336 6.254018 4.860941 4.873911 7.273763 4.006929 8.218211 2.178588 8.052885 1.103400 4.215159 7.875916 8.737032 8.918287 2.549237 3.114787 9.090667 7.708412 7.498067 1.790418 0.000000 6.942540 2.678204 8.488518 4.669285 6.864621 6.195936 6.253663 4.860712 4.873696 7.273392 4.006933 8.217917 2.178589 8.052724 1.103400 4.215122 7.875404 8.918347 8.736279 3.114789 2.549234 9.090487 7.497504 7.708776 1.790418 1.790495 0.000000 0.9374644 0.2635353 0.2067953 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= 172 172 173 173 173 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 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= 5688 LenP2D= 18628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.02D-03 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= 172 172 172 172 172 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -759.260013103704 -758.679319347895 0.580693755809 -759.182281532519 -0.502962184624 -759.454721497612 -0.272439965093 -759.525626684429 -0.070905186817 -759.602260706184 -0.076634021755 -759.606842328152 -0.004581621967 -759.607466293268 -0.000623965116 -759.607611388439 -0.000145095171 -759.607629453460 -0.000018065021 -759.607632629114 -0.000003175654 -759.607637699533 -0.000005070419 -759.607637541497 0.000000158036 -759.607637803476 -0.000000261979 -759.607637822698 -0.000000019222 -759.607637842016 -0.000000019318 -759.607637842728 -0.000000000711 -759.607637842796 -0.000000000068 -759.607637842791 0.000000000005 -759.607637843 19 7.572199457925e+02 -3.708347057053e+03 1.225935134958e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699393. IVT= 111868 IEndB= 111868 NGot= 2818572288 MDV= 2702552496 LenX= 2702552496 LenY= 2702521779 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. -8.84165965e-01 -1.59589698e+00 -3.48535624e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.037718981 -0.003718825 -0.000019294 -0.034423268 -0.008775044 -0.000013141 -0.012251732 0.019556875 0.000006350 0.015790536 0.012336196 0.000035083 -0.017143567 0.029933375 0.000019422 0.003510462 0.032639632 0.000019533 -0.003303282 -0.012350700 -0.000027557 0.008639143 -0.034584737 -0.000033967 0.010153393 -0.022948847 0.000045634 -0.027481555 -0.004684864 -0.000012565 0.025703731 0.002878630 -0.000044340 -0.025960123 -0.007307683 -0.000012206 0.024581333 -0.008636040 0.000089836 0.009953116 -0.004032664 -0.000014633 -0.009702128 -0.003757570 0.000028422 0.001156287 -0.002322915 -0.000004791 -0.007104695 0.003666410 0.000000311 -0.004371791 0.006281476 0.003429470 -0.004356993 0.006269864 -0.003402161 0.004551369 0.006195467 0.003232802 0.004589003 0.006235167 -0.003299182 -0.006366859 -0.000662161 0.000002431 0.001096314 -0.002798052 -0.005799685 0.001109323 -0.002800435 0.005810368 0.006405201 -0.001044767 0.000003884 -0.001237741 -0.002782035 0.005886752 -0.001254455 -0.002785754 -0.005926778 0.037718981 0.011991883 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -759.623814149426 -759.623837321403 -0.000023171976 -759.623836344024 0.000000977378 -759.623837571028 -0.000001227004 -759.623837577126 -0.000000006099 -759.623837595210 -0.000000018084 -759.623837595987 -0.000000000776 -759.623837596028 -0.000000000041 -759.623837596030 -0.000000000002 -759.623837596 9 7.562014740282e+02 -3.673902126564e+03 1.209496702063e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699393. IVT= 111868 IEndB= 111868 NGot= 2818572288 MDV= 2702552496 LenX= 2702552496 LenY= 2702521779 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 -18.822320 -18.805331 -18.777072 -18.759834 -14.099317 -14.056102 -10.052123 -10.033595 -9.975636 -9.970135 -9.958016 -9.956582 -9.932934 -9.906084 -9.898177 -1.024671 -1.007146 -0.992848 -0.946443 -0.929589 -0.783351 -0.753946 -0.715878 -0.706091 -0.630517 -0.623370 -0.580039 -0.564098 -0.546560 -0.509660 -0.497922 -0.451817 -0.449082 -0.444715 -0.438340 -0.423113 -0.414345 -0.407885 -0.393664 -0.387501 -0.370512 -0.368859 -0.361777 -0.357483 -0.352096 -0.331924 -0.322320 -0.317886 -0.305325 -0.272546 -0.262710 -0.259236 -0.254020 -0.249989 -0.248744 -0.227808 -0.100004 -0.080715 0.018517 0.037954 0.046790 0.052594 0.059694 0.075824 0.087065 0.096388 0.101761 0.115759 0.130563 0.143534 0.150251 0.152476 0.153561 0.160852 0.164925 0.173189 0.178279 0.182335 0.187314 0.192492 0.211969 0.225617 0.226785 0.232283 0.241471 0.250240 0.257805 0.260529 0.267076 0.268194 0.273217 0.281927 0.291781 0.294752 0.301784 0.311125 0.331717 0.339256 0.355955 0.359137 0.388386 0.391005 0.403600 0.409316 0.413271 0.425598 0.446961 0.454838 0.478307 0.478675 0.478985 0.510177 0.516382 0.516919 0.557823 0.559091 0.573310 0.625696 0.641308 0.681924 0.685016 0.701781 0.739609 0.740613 0.777649 0.807199 0.821006 0.822536 0.836011 0.850490 0.859229 0.861588 0.871511 0.900097 0.932779 0.946954 0.954853 0.978503 1.002502 1.023947 1.046596 1.053377 1.061809 1.069006 1.069932 1.077742 1.080908 1.125618 1.189326 1.220644 1.250408 1.260769 1.309067 1.375523 1.483017 1.655472 1.677259 1.725380 1.739001 22.260589 22.439341 22.476778 22.487627 22.569228 22.603153 22.611590 22.629297 22.712520 31.405406 31.518335 41.496589 41.511502 41.528170 41.547626 29.115623 29.115847 29.117387 29.116977 22.044483 22.047966 15.956014 15.956117 15.953722 15.959711 15.959800 15.953067 15.953626 15.956508 15.956590 2.451732 2.425001 2.032085 2.798208 2.811894 2.004191 1.755946 1.587570 1.561841 1.712573 1.691368 1.613661 1.604537 1.582001 1.748660 1.764704 1.180353 1.765209 1.877555 1.142781 1.168840 1.976533 1.730625 2.137131 1.378739 1.499785 1.595408 1.235992 1.556187 1.302741 1.226065 1.228610 2.070557 2.086299 2.207337 2.004039 1.889724 1.902664 2.441628 1.703001 2.483524 2.169987 2.123925 2.285237 2.327737 1.930499 2.026933 1.857107 1.191682 1.183421 1.163619 1.324608 1.796091 1.582955 1.459271 2.060318 1.139937 1.466015 1.101194 1.606395 1.664038 1.165401 1.492423 1.199912 1.659167 1.730952 1.394529 2.488187 1.065733 2.360869 1.008627 2.155134 1.438578 1.550088 1.445323 1.457553 1.499367 1.148181 1.847365 1.803144 2.121933 1.226688 1.686386 2.236201 1.547565 1.969562 1.351052 2.104377 2.053079 3.017054 2.202090 2.343094 2.355388 2.088025 1.521708 2.728250 2.669575 1.944719 3.182346 2.667370 1.999468 1.848213 2.637433 2.506860 2.184257 2.424718 2.682111 2.625572 2.578501 2.545703 2.495211 2.709978 2.879201 2.737298 2.982864 2.727867 2.936425 2.738071 2.851274 2.927853 2.927349 2.966092 2.800416 2.890655 2.705160 2.756465 2.456587 2.466193 2.648034 2.621278 2.641009 2.710408 2.766838 2.978567 3.067984 2.742059 2.690122 2.910779 3.786725 4.052882 5.093774 5.079544 5.351475 5.339318 57.414561 57.415394 57.405354 57.405520 57.395850 57.383112 57.382442 57.389280 57.387299 80.092515 80.045459 105.849135 105.848670 105.841201 105.841102 7.562014740282D+02 PT915.900S 2017-07-17T23:43:41.000+02:00 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 N N C C C C C C C C C H H H H H H H H H H H H -0.246426 -0.256018 -0.258133 -0.231828 -0.370673 0.028011 0.230408 0.004302 -0.427735 0.179303 0.209039 -0.215549 -0.218120 -0.680764 -0.683384 0.307799 0.363072 0.228397 0.228388 0.227461 0.227519 0.218545 0.231020 0.231026 0.216868 0.228724 0.228748 0.00000 -14.05610 -10.05212 -10.03359 -9.97564 -9.97013 -9.95802 -9.95658 -9.93293 -9.90608 -9.89818 -1.02467 -1.00715 -0.99285 -0.94644 -0.92959 -0.78335 -0.75395 -0.71588 -0.70609 -0.63052 -0.62337 -0.58004 -0.56410 -0.54656 -0.50966 -0.49792 -0.45182 -0.44908 -0.44472 -0.43834 -0.42311 -0.41434 -0.40788 -0.39366 -0.38750 -0.37051 -0.36886 -0.36178 -0.35748 -0.35210 -0.33192 -0.32232 -0.31789 -0.30533 -0.27255 -0.26271 -0.25924 -0.25402 -0.24999 -0.24874 -0.22781 -0.10000 -0.08071 0.01852 0.03795 0.04679 0.05259 0.05969 0.07582 0.08707 0.09639 0.10176 0.11576 0.13056 0.14353 0.15025 0.15248 0.15356 0.16085 0.16492 0.17319 0.17828 0.18233 0.18731 0.19249 0.21197 0.22562 0.22679 0.23228 0.24147 0.25024 0.25781 0.26053 0.26708 0.26819 0.27322 0.28193 0.29178 0.29475 0.30178 0.31112 0.33172 0.33926 0.35595 0.35914 0.38839 0.39100 0.40360 0.40932 0.41327 0.42560 0.44696 0.45484 0.47831 0.47868 0.47898 0.51018 0.51638 0.51692 0.55782 0.55909 0.57331 0.62570 0.64131 0.68192 0.68502 0.70178 0.73961 0.74061 0.77765 0.80720 0.82101 0.82254 0.83601 0.85049 0.85923 0.86159 0.87151 0.90010 0.93278 0.94695 0.95485 0.97850 1.00250 1.02395 1.04660 1.05338 1.06181 1.06901 1.06993 1.07774 1.08091 1.12562 1.18933 1.22064 1.25041 1.26077 1.30907 1.37552 1.48302 1.65547 1.67726 1.72538 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.13241 0.85925 0.95301 0.89883 1.08126 1.07543 1.25515 0.28559 0.25236 0.46446 1.13242 0.85926 0.95158 0.90169 1.08920 1.06286 1.25790 0.30612 0.24642 0.47320 1.13254 0.85915 0.97497 0.86654 1.18531 1.15890 1.02698 0.33193 0.33961 0.38862 1.13255 0.85913 0.97850 0.86157 1.16341 1.19507 1.01148 0.29938 0.35227 0.37383 1.15926 0.83098 0.84197 0.74042 0.94416 1.01624 1.11318 0.11959 0.21297 0.41274 1.16011 0.82990 0.91650 0.83525 0.83057 1.10027 0.86968 -0.01363 0.20996 0.26669 1.17431 0.81404 0.76156 0.35707 0.92421 0.81431 0.86259 -0.08412 -0.10340 0.22543 1.17433 0.81400 0.76697 0.41593 0.91356 0.84251 0.84365 -0.06376 0.00825 0.25018 1.17434 0.81404 0.75351 0.56568 0.87890 0.97228 0.77504 0.03468 0.21243 0.22250 1.17455 0.81387 0.79919 0.23591 0.91267 0.80553 0.75108 0.07631 0.09152 0.17109 1.17458 0.81385 0.80161 0.23758 0.91782 0.79697 0.74383 0.06936 0.07634 0.16418 1.17445 0.81421 0.75184 0.60195 0.67584 0.91496 0.98108 0.05011 0.05601 0.19790 1.17444 0.81422 0.75093 0.59749 0.69589 0.89891 0.97921 0.05498 0.05180 0.19916 1.17421 0.81437 0.72612 0.68333 0.92945 0.85517 0.93820 0.20962 0.11040 0.22923 1.17422 0.81437 0.72611 0.68206 0.92760 0.85760 0.93548 0.21258 0.11413 0.22985 0.50553 0.19414 0.48155 0.15474 0.51265 0.25326 0.51265 0.25326 0.51279 0.25604 0.51279 0.25603 0.50684 0.27757 0.50844 0.25860 0.50844 0.25860 0.50726 0.27926 0.50881 0.26134 0.50881 0.26134 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 N N C C C C C C C C C H H H H H H H H H H H H -0.257761 -0.280643 -0.264556 -0.227179 -0.391513 -0.005295 0.253995 0.034377 -0.403385 0.168280 0.203886 -0.218336 -0.217034 -0.670090 -0.674001 0.300336 0.363711 0.234089 0.234089 0.231170 0.231182 0.215591 0.232957 0.232957 0.213478 0.229846 0.229848 0.00000 -9.70011864e-01 -1.81003999e+00 6.60435217e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4655 -4.6007 0.0002 5.2197 -78.9687 -86.8065 -86.4559 -6.3400 -0.0025 0.0004 5.1083 -2.7294 -2.3789 -6.3400 -0.0025 0.0004 -18.2020 21.1054 -0.0297 -23.0168 -99.1939 -0.0074 -0.2789 9.6772 -0.0126 0.0047 -4504.5143 -1432.2918 -107.6590 -2.2738 0.0520 -71.3293 -0.0217 0.1254 -0.0121 -1055.3901 -812.6101 -261.7240 0.0085 0.0326 -0.9714 0 -759.6238376 8.652E-9 6.133E-5 3.7979278,-2.0292769,-1.7686509,-4.7136677,-0.0018328,0.0002862 C01 [X(C9H12N2O4)] -0.9700119 -1.81004 0.000066 @ 0.000001381 0.000060201 0.000003684 0.000072374 0.000052935 0.000031159 -0.000142016 0.000149271 0.000005177 0.000141386 0.000099510 0.000042890 0.000105334 0.000069748 -0.000000107 -0.000032216 0.000026225 0.000012064 -0.000065112 -0.000002278 -0.000003428 0.000045270 0.000127549 0.000021760 -0.000056726 -0.000141288 0.000013106 0.000074116 -0.000219569 -0.000013955 -0.000026780 -0.000189657 -0.000113237 0.000074394 -0.000021337 0.000000208 -0.000154678 0.000014359 0.000003555 -0.000001192 -0.000057454 0.000000132 -0.000011284 -0.000064648 0.000001195 -0.000005462 0.000006710 -0.000000054 -0.000017290 0.000000833 -0.000002082 -0.000036092 0.000024227 0.000004491 -0.000035833 0.000024433 -0.000004529 0.000042022 0.000020199 0.000007682 0.000039764 0.000022457 -0.000008982 -0.000031085 -0.000005729 -0.000000044 0.000004191 0.000003036 -0.000021072 0.000004121 0.000002983 0.000021103 0.000026131 0.000001284 -0.000000351 -0.000007282 -0.000002029 0.000023234 -0.000007438 -0.000001971 -0.000023600 200.1072999999999 AuxInfo=1/0/N:14,15,12,13,9,7,8,10,11,5,6,3,4,1,2/CRV:5.3,6.3,7.3,8.3,9.3,11.2,12.1,13.1/rA:27OOO1O1NN2C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s1s3s7;s2s4s8;s1;s2;s12;s13;s9;s5;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000142184 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H12N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1072999999999 0 1 AuxInfo=1/0/N:14,15,12,13,9,7,8,10,11,5,6,3,4,1,2/CRV:5.3,6.3,7.3,8.3,9.3,11.2,12.1,13.1/rA:27OOO1O1NN2C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s1s3s7;s2s4s8;s1;s2;s12;s13;s9;s5;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27055.inp" -scrdir="/scratch/" chk=000142184-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 000142184 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 14 14 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 14.0030740 14.0030740 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 2 2 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| 0.000221 0.000061 0.003985 0.001337 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.404784e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 948.5800842460 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 0 200.1072999999999 AuxInfo=1/0/N:14,15,12,13,9,7,8,10,11,5,6,3,4,1,2/CRV:5.3,6.3,7.3,8.3,9.3,11.2,12.1,13.1/rA:27OOO1O1NN2C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s1s3s7;s2s4s8;s1;s2;s12;s13;s9;s5;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.602354 0.000000 2.344525 6.592558 0.000000 6.745146 2.339573 6.960592 0.000000 3.659480 4.493331 2.858509 4.240248 0.000000 4.670880 3.652174 4.213490 2.931556 1.366945 0.000000 2.367740 4.195722 2.407940 4.680495 1.391992 2.308311 0.000000 4.330075 2.356647 4.600413 2.446109 2.161768 1.383662 2.250373 0.000000 2.984811 2.842778 3.760480 3.770478 2.232781 2.326768 1.404673 1.428190 0.000000 1.387213 5.489440 1.260785 6.148846 2.473534 3.674911 1.469727 3.711921 2.650486 0.000000 5.601556 1.403642 6.076520 1.250723 3.577779 2.481565 3.702094 1.480898 2.618128 5.142312 0.000000 1.499593 7.066753 2.771841 8.239838 4.914337 6.051018 3.750043 5.815193 4.484019 2.446033 7.101120 0.000000 7.037893 1.494904 8.086774 2.753779 5.902531 4.920101 5.687313 3.741059 4.337185 6.981636 2.451085 8.478101 0.000000 2.424687 7.372536 4.259340 8.896273 6.083158 7.068077 4.780818 6.573074 5.155713 3.713160 7.684795 1.523938 8.664289 0.000000 7.261482 2.423356 8.687168 4.244554 6.865700 6.075424 6.372284 4.765883 4.967853 7.490169 3.725197 8.593914 1.524857 8.508845 0.000000 2.927454 2.703352 4.332499 4.263144 3.290548 3.370859 2.237215 2.257705 1.085128 3.099867 3.019127 4.369622 4.112723 4.719347 4.413594 0.000000 4.101434 5.486547 2.665157 5.006753 1.020915 2.079389 2.156575 3.135778 3.223759 2.755335 4.490619 5.148507 6.868852 6.468482 7.873885 4.254910 0.000000 2.120757 7.576459 2.710230 8.607565 5.080322 6.281307 4.058252 6.183272 4.930532 2.697248 7.514818 1.104825 9.004697 2.201400 9.186752 4.930321 5.183783 0.000000 2.120758 7.576295 2.710222 8.607463 5.080281 6.281260 4.058230 6.183244 4.930496 2.697265 7.514806 1.104826 9.004428 2.201400 9.186365 4.930295 5.183744 1.791252 0.000000 7.576533 2.119638 8.484415 2.692145 6.172407 5.100890 6.095165 4.058525 4.810471 7.430451 2.700742 9.028145 1.105085 9.274922 2.200792 4.700953 7.094103 9.444963 9.612866 0.000000 7.576281 2.119646 8.483945 2.691826 6.171904 5.100401 6.094796 4.058246 4.810247 7.430082 2.700744 9.027872 1.105085 9.274777 2.200791 4.700915 7.093531 9.612796 9.444385 1.789059 0.000000 3.397220 8.476931 4.901874 9.985152 7.013993 8.068094 5.763618 7.640720 6.232042 4.574447 8.779852 2.162068 9.760834 1.105085 9.567503 5.823313 7.304297 2.550473 2.550475 10.370802 10.370639 0.000000 2.678910 7.081965 4.681256 8.719837 6.212803 7.091961 4.879335 6.482902 5.072368 3.992847 7.496352 2.178078 8.311721 1.103137 8.073261 4.524895 6.686299 3.115083 2.548872 9.027384 8.848113 1.790240 0.000000 2.678906 7.082135 4.681260 8.719933 6.212834 7.092000 4.879350 6.482925 5.072400 3.992834 7.496361 2.178078 8.312006 1.103137 8.073696 4.524918 6.686327 2.548875 3.115083 8.848463 9.027561 1.790239 1.790359 0.000000 8.362587 3.396023 9.782488 4.884283 7.884407 7.014682 7.452372 5.752068 6.049898 8.591218 4.584305 9.683338 2.164643 9.551861 1.105222 5.518491 8.881969 10.277520 10.277088 2.549935 2.549936 10.596888 9.092238 9.092721 0.000000 6.942810 2.678194 8.488984 4.669469 6.865070 6.196336 6.254018 4.860942 4.873912 7.273764 4.006930 8.218212 2.178589 8.052886 1.103400 4.215159 7.875917 8.737032 8.918288 2.549237 3.114787 9.090668 7.708413 7.498068 1.790418 0.000000 6.942540 2.678204 8.488519 4.669285 6.864621 6.195936 6.253663 4.860712 4.873696 7.273392 4.006933 8.217918 2.178589 8.052725 1.103400 4.215122 7.875405 8.918348 8.736280 3.114788 2.549234 9.090487 7.497505 7.708776 1.790418 1.790495 0.000000 C9H12N2O4 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 0 200.1072999999999 AuxInfo=1/0/N:14,15,12,13,9,7,8,10,11,5,6,3,4,1,2/CRV:5.3,6.3,7.3,8.3,9.3,11.2,12.1,13.1/rA:27OOO1O1NN2C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s1s3s7;s2s4s8;s1;s2;s12;s13;s9;s5;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9374644 0.2635353 0.2067953 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= 5688 LenP2D= 18628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.02D-03 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= 172 172 172 172 172 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -759.287051541951 -758.668516650787 0.618534891165 -759.177268009973 -0.508751359186 -759.486005521212 -0.308737511239 -759.535016240100 -0.049010718888 -759.617146829354 -0.082130589255 -759.622913633569 -0.005766804215 -759.623630527777 -0.000716894207 -759.623797227965 -0.000166700188 -759.623828019662 -0.000030791697 -759.623832443413 -0.000004423751 -759.623837704979 -0.000005261566 -759.623837549923 0.000000155056 -759.623837817972 -0.000000268049 -759.623837833027 -0.000000015055 -759.623837852588 -0.000000019561 -759.623837854341 -0.000000001753 -759.623837854409 -0.000000000068 -759.623837854431 -0.000000000022 -759.623837854420 0.000000000010 -759.623837854 20 7.562014740793e+02 -3.673902074215e+03 1.209496678035e+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=118595627. 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= 3.18D+02 1.08D+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= 2.03D+02 4.01D+00. 81 vectors produced by pass 2 Test12= 7.87D-15 1.19D-09 XBig12= 7.25D-01 9.26D-02. 81 vectors produced by pass 3 Test12= 7.87D-15 1.19D-09 XBig12= 3.79D-04 1.99D-03. 61 vectors produced by pass 4 Test12= 7.87D-15 1.19D-09 XBig12= 6.12D-08 4.87D-05. 13 vectors produced by pass 5 Test12= 7.87D-15 1.19D-09 XBig12= 7.77D-12 3.33D-07. 2 vectors produced by pass 6 Test12= 7.87D-15 1.19D-09 XBig12= 9.40D-16 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 400 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.783 -0.676 136.871 0.002 -0.004 70.740 306.269 -3.436 267.944 0.000 -0.024 109.047 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1007.300S 2017-07-17T23:48:01.000+02:00 -18.82232 -18.80533 -18.77707 -18.75983 -14.09932 -14.05610 -10.05212 -10.03359 -9.97564 -9.97013 -9.95802 -9.95658 -9.93293 -9.90608 -9.89818 -1.02467 -1.00715 -0.99285 -0.94644 -0.92959 -0.78335 -0.75395 -0.71588 -0.70609 -0.63052 -0.62337 -0.58004 -0.56410 -0.54656 -0.50966 -0.49792 -0.45182 -0.44908 -0.44472 -0.43834 -0.42311 -0.41434 -0.40788 -0.39366 -0.38750 -0.37051 -0.36886 -0.36178 -0.35748 -0.35210 -0.33192 -0.32232 -0.31789 -0.30533 -0.27255 -0.26271 -0.25924 -0.25402 -0.24999 -0.24874 -0.22781 -0.10000 -0.08071 0.01852 0.03795 0.04679 0.05259 0.05969 0.07582 0.08707 0.09639 0.10176 0.11576 0.13056 0.14353 0.15025 0.15248 0.15356 0.16085 0.16492 0.17319 0.17828 0.18233 0.18731 0.19249 0.21197 0.22562 0.22679 0.23228 0.24147 0.25024 0.25781 0.26053 0.26708 0.26819 0.27322 0.28193 0.29178 0.29475 0.30178 0.31112 0.33172 0.33926 0.35595 0.35914 0.38839 0.39100 0.40360 0.40932 0.41327 0.42560 0.44696 0.45484 0.47831 0.47868 0.47899 0.51018 0.51638 0.51692 0.55782 0.55909 0.57331 0.62570 0.64131 0.68192 0.68502 0.70178 0.73961 0.74061 0.77765 0.80720 0.82101 0.82254 0.83601 0.85049 0.85923 0.86159 0.87151 0.90010 0.93278 0.94695 0.95485 0.97850 1.00250 1.02395 1.04660 1.05338 1.06181 1.06901 1.06993 1.07774 1.08091 1.12562 1.18933 1.22064 1.25041 1.26077 1.30907 1.37552 1.48302 1.65547 1.67726 1.72538 1.73900 22.26059 22.43934 22.47678 22.48763 22.56923 22.60315 22.61159 22.62930 22.71252 31.40541 31.51834 41.49659 41.51150 41.52817 41.54763 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 N N C C C C C C C C C H H H H H H H H H H H H -0.257760 -0.280643 -0.264556 -0.227179 -0.391513 -0.005295 0.253995 0.034377 -0.403383 0.168279 0.203886 -0.218337 -0.217035 -0.670090 -0.674001 0.300335 0.363710 0.234089 0.234090 0.231170 0.231182 0.215592 0.232957 0.232957 0.213478 0.229847 0.229848 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 N N C C C C C C C C C -0.257760 -0.280643 -0.264556 -0.227179 -0.027803 -0.005295 0.253995 0.034377 -0.103048 0.168279 0.203886 0.249842 0.245318 0.011416 -0.000829 0.00000 -9.72281717e-01 1.80882174e+00 -6.52727610e-05 1.85782514e+02 -6.75970318e-01 1.36870745e+02 2.35045184e-03 -4.32150146e-03 7.07397893e+01 -5.1719 -2.8939 -0.0009 -0.0007 0.0003 0.8068 21.8983 43.0316 48.0559 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 21.8899 42.9240 48.0555 62.7302 69.9328 94.3420 106.5969 112.4505 169.6224 202.6823 236.6739 250.4010 256.0890 287.4895 295.3925 338.8952 345.7482 425.2361 451.0061 555.3263 604.8203 618.9799 730.6466 733.2441 751.1376 768.6114 786.1669 798.5344 799.1460 822.6454 835.5117 892.4816 951.7136 991.1757 1019.3425 1023.7048 1056.7801 1099.8737 1112.9872 1114.2737 1134.8282 1136.1188 1177.3424 1192.2041 1249.3484 1249.9293 1287.9832 1342.4564 1354.7594 1374.3984 1396.2368 1399.2889 1402.5002 1435.5707 1462.7279 1463.6474 1472.7906 1473.7774 1485.5961 1487.0200 1532.9669 1619.3035 1652.4660 2995.6426 2998.6147 3009.4558 3013.0460 3067.8945 3072.8560 3092.2527 3095.5885 3106.9795 3110.6009 3270.9208 3584.6028 3.1501 2.4523 4.0225 4.3374 4.5004 3.6450 4.3728 2.7151 2.7017 4.8888 1.3007 1.3597 5.7894 6.6409 5.6535 3.7327 4.5427 5.5939 6.0098 5.5226 5.7694 10.3422 4.1947 1.7095 2.7451 8.2040 6.0276 1.1033 1.1061 3.9340 4.0930 1.4459 6.1706 5.1803 2.2585 2.3393 2.9323 3.9398 2.3003 2.2580 1.4590 1.4673 2.5291 4.1687 1.1356 1.1327 4.4233 1.7464 1.4378 2.0428 4.6021 1.3148 1.2709 4.8465 1.0398 1.0402 1.0644 1.0636 1.0727 1.0747 4.6851 11.1459 12.0161 1.0357 1.0359 1.0581 1.0581 1.1066 1.1068 1.0985 1.0986 1.1026 1.1028 1.1002 1.0825 0.0009 0.0027 0.0055 0.0101 0.0130 0.0191 0.0293 0.0202 0.0458 0.1183 0.0429 0.0502 0.2237 0.3234 0.2906 0.2526 0.3200 0.5960 0.7202 1.0034 1.2435 2.3346 1.3194 0.5415 0.9125 2.8555 2.1949 0.4145 0.4162 1.5686 1.6834 0.6786 3.2930 2.9985 1.3826 1.4444 1.9294 2.8080 1.6788 1.6518 1.1071 1.1159 2.0655 3.4910 1.0443 1.0426 4.3234 1.8543 1.5548 2.2735 5.2859 1.5168 1.4729 5.8847 1.3108 1.3129 1.3603 1.3611 1.3949 1.4002 6.4869 17.2196 19.3320 5.4762 5.4878 5.6463 5.6596 6.1366 6.1577 6.1888 6.2026 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