Gaussian 09 GINC-KIMIK2131 CBGUSER 000085983 EM64L-G09RevD.01 14-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 208.12599999999992 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,5,6,15,16,1,3,2,4/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1/rA:26OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6s9;s5;s6;s11;s12;s1s3s13;s2s4s14;s7;s8;s9;s10;s11;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21507.inp" -scrdir="/scratch/" chk=000085983.chk nprocshared=8 mem=31GB #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 000085983 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 25 16 26 15 16 7 9 11 8 10 12 8 17 18 10 19 20 13 21 14 22 15 23 16 24 1.3534 0.9811 1.3536 0.9811 1.2193 1.2194 1.3948 1.3948 1.4545 1.3949 1.395 1.4546 1.3949 1.0861 1.0861 1.395 1.0873 1.0874 1.3515 1.0881 1.3516 1.0881 1.4767 1.084 1.4766 1.084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 7 7 9 8 8 10 5 5 8 6 6 7 5 5 10 6 6 9 5 5 13 6 6 14 11 11 15 12 12 16 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 25 26 9 11 11 10 12 12 8 17 17 7 18 18 10 19 19 9 20 20 13 21 21 14 22 22 15 23 23 16 24 24 3 13 13 4 14 14 111.9945 111.9946 120.0101 119.9404 120.0494 120.0013 120.0311 119.9676 119.9926 122.577 117.4232 120.0064 122.5472 117.4398 120.0013 121.0423 118.9563 119.9882 121.0581 118.9537 125.3186 115.4164 119.2612 125.3086 115.427 119.2605 120.0882 122.9492 116.9498 120.0736 122.9383 116.9757 124.8453 108.705 126.4496 124.8405 108.6999 126.4595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 26 26 9 9 11 11 7 7 11 11 7 7 9 9 10 10 12 12 8 8 12 12 8 8 10 10 5 5 17 17 5 5 19 19 5 5 21 21 6 6 22 22 11 11 23 23 12 12 24 24 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 16 16 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 13 4 14 8 17 8 17 10 19 10 19 13 21 13 21 7 18 7 18 9 20 9 20 14 22 14 22 6 18 6 18 6 20 6 20 15 23 15 23 16 24 16 24 1 3 1 3 2 4 2 4 -0.0376 -179.9634 -0.0241 -179.9562 0.0038 -178.9967 179.9744 0.9739 0.0012 -179.945 -179.9693 0.0845 19.99 -160.7312 -160.0395 19.2393 0.0 -179.0405 -179.9339 1.0256 0.005 -179.9205 179.939 0.0135 19.9912 -160.7364 -159.9428 19.3296 -0.0044 179.0842 179.0467 -1.8647 -0.0056 179.9215 179.9417 -0.1312 179.5345 0.8727 0.2811 -178.3807 179.5403 0.8624 0.2936 -178.3844 -179.4327 0.643 -0.6924 179.3833 -179.4369 0.6324 -0.6819 179.3874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 35346 LenC2= 5666 LenP2D= 18958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.66D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00348 0.01074 0.01076 0.01367 0.01449 0.01883 0.01928 0.01962 0.01968 0.02047 0.02131 0.02154 0.02156 0.02156 0.02157 0.02158 0.02163 0.02305 0.02307 0.02654 0.02730 0.02762 0.05946 0.14047 0.15616 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16026 0.16191 0.20580 0.22000 0.22000 0.22000 0.22149 0.22952 0.23318 0.24397 0.25000 0.25000 0.25000 0.25134 0.26344 0.33654 0.34960 0.35033 0.35052 0.35118 0.35189 0.35268 0.35387 0.35516 0.36089 0.36762 0.37656 0.42093 0.42718 0.44790 0.46480 0.46552 0.46599 0.51055 0.51176 0.51912 0.54283 0.54693 0.55453 0.86679 0.95669 RFO step: Lambda=-3.66953132D-07. 1 2 3 0.00172972 0.00000229 0.00000000 0.00000194 0.00000078 0.00000078 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 2.66182 1.88060 2.66181 1.88060 2.37557 2.37557 2.70156 2.69209 2.76870 2.70156 2.69209 2.76870 2.64598 2.06942 2.06942 2.65532 2.07177 2.07177 2.58815 2.07882 2.58815 2.07882 2.78558 2.06700 2.78558 2.06700 1.89941 1.89942 2.05911 2.15193 2.07214 2.05911 2.15194 2.07214 2.11199 2.09105 2.08015 2.11199 2.09104 2.08016 2.11208 2.07937 2.09173 2.11208 2.07937 2.09173 2.21880 2.03385 2.03054 2.21880 2.03385 2.03054 2.09991 2.15422 2.02905 2.09991 2.15423 2.02905 2.12619 1.93194 2.22506 2.12619 1.93194 2.22505 0.00005 -3.14157 0.00003 -3.14155 0.00011 -3.14154 3.14154 -0.00011 -0.00007 -3.14157 -3.14150 0.00017 0.00039 -3.14067 -3.14137 0.00076 0.00010 -3.14158 3.14156 -0.00012 -0.00005 -3.14156 -3.14152 0.00016 0.00023 -3.14082 -3.14150 0.00063 -0.00014 3.14154 3.14152 0.00001 0.00004 3.14154 3.14155 -0.00014 -3.14119 0.00022 -0.00014 3.14128 -3.14121 0.00019 -0.00015 3.14125 3.14157 -0.00005 0.00015 -3.14148 3.14154 -0.00003 0.00013 -3.14145 -0.00018 0.00002 -0.00018 0.00003 0.00027 0.00027 0.00002 0.00003 0.00004 0.00003 0.00003 0.00004 -0.00004 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00003 0.00000 -0.00004 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00006 0.00003 0.00003 -0.00006 0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00005 -0.00005 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00043 0.00007 -0.00042 0.00007 0.00012 0.00012 0.00000 0.00005 0.00029 0.00000 0.00005 0.00029 0.00000 0.00007 0.00007 0.00003 0.00007 0.00007 -0.00005 0.00004 -0.00005 0.00004 0.00029 0.00005 0.00028 0.00005 0.00029 0.00028 -0.00001 -0.00002 0.00004 -0.00001 -0.00003 0.00004 0.00001 -0.00021 0.00019 0.00001 -0.00020 0.00019 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00002 -0.00044 0.00016 0.00027 -0.00044 0.00016 0.00028 0.00003 0.00006 -0.00010 0.00003 0.00006 -0.00010 0.00013 0.00009 -0.00022 0.00013 0.00009 -0.00022 -0.00013 0.00011 -0.00014 0.00011 0.00023 -0.00003 0.00013 -0.00013 -0.00014 -0.00012 -0.00004 -0.00003 -0.00113 -0.00096 -0.00123 -0.00106 0.00024 -0.00002 0.00014 -0.00012 -0.00014 -0.00013 -0.00005 -0.00003 -0.00112 -0.00094 -0.00122 -0.00104 -0.00029 -0.00004 -0.00003 0.00022 0.00010 0.00008 0.00008 0.00006 0.00011 0.00003 -0.00007 -0.00015 0.00011 0.00004 -0.00007 -0.00014 -0.00019 0.00007 -0.00012 0.00014 -0.00019 0.00008 -0.00012 0.00015 -0.00018 -0.00002 -0.00018 -0.00001 0.00026 0.00026 0.00006 0.00003 -0.00006 0.00006 0.00003 -0.00006 -0.00009 -0.00004 -0.00004 -0.00002 -0.00003 -0.00002 0.00002 -0.00007 0.00002 -0.00007 -0.00016 -0.00001 -0.00017 -0.00001 -0.00021 -0.00021 0.00000 0.00008 -0.00009 0.00000 0.00008 -0.00008 0.00000 -0.00010 0.00009 0.00000 -0.00009 0.00009 -0.00001 -0.00005 0.00006 -0.00001 -0.00006 0.00006 0.00003 0.00004 -0.00007 0.00004 0.00004 -0.00007 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00019 -0.00015 -0.00004 0.00019 -0.00015 0.00009 -0.00004 0.00023 -0.00018 -0.00044 -0.00018 -0.00013 0.00014 0.00048 0.00018 0.00018 -0.00011 -0.00109 -0.00154 -0.00078 -0.00122 -0.00044 -0.00017 -0.00013 0.00014 0.00048 0.00018 0.00019 -0.00011 -0.00106 -0.00150 -0.00075 -0.00120 0.00043 0.00017 0.00017 -0.00009 -0.00051 -0.00021 -0.00022 0.00008 -0.00034 -0.00029 0.00011 0.00015 -0.00033 -0.00028 0.00011 0.00016 -0.00005 -0.00019 -0.00009 -0.00023 0.00010 -0.00033 0.00006 -0.00038 -0.00061 0.00005 -0.00061 0.00006 0.00038 0.00038 0.00006 0.00008 0.00023 0.00006 0.00008 0.00023 -0.00010 0.00003 0.00003 0.00001 0.00004 0.00004 -0.00004 -0.00003 -0.00004 -0.00003 0.00012 0.00004 0.00012 0.00004 0.00008 0.00007 -0.00001 0.00006 -0.00005 -0.00001 0.00005 -0.00004 0.00002 -0.00030 0.00029 0.00002 -0.00030 0.00028 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00041 0.00020 0.00021 -0.00041 0.00020 0.00021 -0.00001 0.00009 -0.00009 0.00000 0.00009 -0.00009 0.00009 0.00028 -0.00037 0.00009 0.00028 -0.00037 -0.00004 0.00007 0.00008 -0.00007 -0.00021 -0.00021 0.00001 0.00001 0.00035 0.00006 0.00014 -0.00014 -0.00223 -0.00249 -0.00201 -0.00228 -0.00020 -0.00019 0.00001 0.00002 0.00034 0.00005 0.00014 -0.00014 -0.00218 -0.00244 -0.00197 -0.00224 0.00014 0.00013 0.00014 0.00013 -0.00042 -0.00013 -0.00013 0.00015 -0.00023 -0.00026 0.00003 0.00000 -0.00022 -0.00025 0.00004 0.00001 -0.00023 -0.00012 -0.00020 -0.00009 -0.00009 -0.00025 -0.00006 -0.00023 2.66121 1.88066 2.66121 1.88066 2.37595 2.37595 2.70163 2.69217 2.76893 2.70163 2.69217 2.76893 2.64589 2.06946 2.06946 2.65532 2.07181 2.07181 2.58811 2.07879 2.58811 2.07879 2.78570 2.06705 2.78570 2.06705 1.89949 1.89949 2.05910 2.15199 2.07209 2.05910 2.15199 2.07209 2.11201 2.09074 2.08044 2.11201 2.09074 2.08044 2.11207 2.07934 2.09177 2.11207 2.07934 2.09177 2.21839 2.03405 2.03075 2.21839 2.03405 2.03075 2.09991 2.15432 2.02896 2.09991 2.15432 2.02896 2.12628 1.93223 2.22468 2.12628 1.93223 2.22468 0.00001 -3.14151 0.00011 3.14157 -0.00009 3.14144 3.14155 -0.00010 0.00028 -3.14151 -3.14136 0.00003 -0.00184 3.14003 3.13981 -0.00151 -0.00010 3.14142 3.14157 -0.00010 0.00028 -3.14150 -3.14138 0.00002 -0.00195 3.13992 3.13972 -0.00160 0.00001 -3.14151 -3.14153 0.00014 -0.00038 3.14141 3.14141 0.00001 -3.14142 -0.00004 -0.00010 3.14128 -3.14143 -0.00005 -0.00011 3.14127 3.14134 -0.00017 -0.00006 -3.14157 3.14145 -0.00029 0.00007 3.14151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000269 0.000046 0.006852 0.001730 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.487266e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 25 16 26 15 16 7 9 11 8 10 12 8 17 18 10 19 20 13 21 14 22 15 23 16 24 1.4086 0.9952 1.4086 0.9952 1.2571 1.2571 1.4296 1.4246 1.4651 1.4296 1.4246 1.4651 1.4002 1.0951 1.0951 1.4051 1.0963 1.0963 1.3696 1.1001 1.3696 1.1001 1.4741 1.0938 1.4741 1.0938 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 16 7 7 9 8 8 10 5 5 8 6 6 7 5 5 10 6 6 9 5 5 13 6 6 14 11 11 15 12 12 16 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 25 26 9 11 11 10 12 12 8 17 17 7 18 18 10 19 19 9 20 20 13 21 21 14 22 22 15 23 23 16 24 24 3 13 13 4 14 14 108.8284 108.8286 117.9784 123.2966 118.725 117.9784 123.297 118.7246 121.0081 119.8081 119.1838 121.0081 119.8077 119.1842 121.0135 119.1391 119.8474 121.0134 119.1392 119.8474 127.1278 116.5308 116.3414 127.1277 116.5309 116.3415 120.3162 123.4279 116.2559 120.3161 123.428 116.2559 121.8216 110.6922 127.4863 121.8216 110.6922 127.4862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 25 25 26 26 9 9 11 11 7 7 11 11 7 7 9 9 10 10 12 12 8 8 12 12 8 8 10 10 5 5 17 17 5 5 19 19 5 5 21 21 6 6 22 22 11 11 23 23 12 12 24 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 15 15 16 16 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 13 4 14 8 17 8 17 10 19 10 19 13 21 13 21 7 18 7 18 9 20 9 20 14 22 14 22 6 18 6 18 6 20 6 20 15 23 15 23 16 24 16 24 1 3 1 3 2 4 2 0.003 -179.9989 0.0016 180.0024 0.0065 180.0031 179.9972 -0.0062 -0.0038 -179.9989 -179.9949 0.01 0.0224 180.053 180.013 0.0436 0.0059 180.0009 179.9981 -0.0068 -0.0031 -179.998 -179.9957 0.0094 0.0133 180.044 180.0055 0.0362 -0.0078 -180.0028 -180.0044 0.0005 0.0022 179.997 179.9973 -0.0079 -179.9772 0.0125 -0.0077 179.982 -179.9779 0.0111 -0.0085 179.9805 179.999 -0.0031 0.0085 -179.9935 179.9972 -0.0019 0.0075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12599999999992 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,5,6,15,16,1,3,2,4/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1/rA:26OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6s9;s5;s6;s11;s12;s1s3s13;s2s4s14;s7;s8;s9;s10;s11;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.404631 0.000000 2.281264 11.606305 0.000000 11.606715 2.281474 11.466470 0.000000 4.792823 7.382180 4.338980 7.128437 0.000000 7.381496 4.792844 7.128443 4.339004 2.789694 0.000000 5.084178 6.452357 5.195042 6.557483 1.394776 2.416075 0.000000 6.450334 5.086208 6.556110 5.196699 2.415840 1.394853 1.394900 0.000000 5.987402 7.183394 5.163002 6.529793 1.394840 2.416063 2.416001 2.789704 0.000000 7.183961 5.986458 6.530888 5.161680 2.416083 1.395002 2.789966 2.416101 1.394993 0.000000 3.564861 8.780614 2.884846 8.582841 1.454460 4.244154 2.466951 3.746249 2.468361 3.747347 0.000000 8.780571 3.564785 8.583005 2.884700 4.244325 1.454631 3.747319 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13229 0.85942 0.95261 0.86976 1.06156 1.16144 1.25499 0.25138 0.36827 0.49755 1.13229 0.85942 0.95261 0.86982 1.06152 1.16139 1.25497 0.25139 0.36830 0.49761 1.13246 0.85923 0.97384 0.83407 1.24853 1.11591 1.04099 0.37687 0.28919 0.35589 1.13246 0.85923 0.97385 0.83413 1.24847 1.11583 1.04102 0.37688 0.28908 0.35612 1.17432 0.81390 0.76270 0.36949 0.92446 0.93582 0.77479 -0.13333 -0.32297 0.20309 1.17432 0.81390 0.76269 0.36977 0.92439 0.93576 0.77472 -0.13334 -0.32281 0.20316 1.17434 0.81392 0.75191 0.55828 0.93749 0.94393 0.75360 0.09995 0.13106 0.23222 1.17434 0.81392 0.75188 0.55834 0.93748 0.94386 0.75366 0.10012 0.13126 0.23224 1.17435 0.81398 0.75237 0.55786 0.93608 0.94229 0.75509 0.11202 0.13280 0.23445 1.17435 0.81398 0.75239 0.55798 0.93607 0.94222 0.75501 0.11205 0.13269 0.23444 1.17442 0.81387 0.76331 0.53442 0.92821 0.94201 0.73670 0.04225 0.12945 0.19999 1.17442 0.81387 0.76331 0.53456 0.92817 0.94217 0.73646 0.04220 0.12921 0.20005 1.17434 0.81404 0.75462 0.53606 0.89116 0.93714 0.80597 0.06953 0.11730 0.23462 1.17434 0.81404 0.75463 0.53606 0.89118 0.93727 0.80585 0.06959 0.11730 0.23469 1.17453 0.81396 0.80620 0.18914 0.92919 0.80737 0.75496 0.14472 0.08059 0.15249 1.17453 0.81396 0.80622 0.18924 0.92919 0.80738 0.75480 0.14466 0.08049 0.15257 0.52029 0.23603 0.52027 0.23601 0.51841 0.23156 0.51838 0.23161 0.51504 0.21723 0.51503 0.21726 0.51607 0.22629 0.51608 0.22616 0.47891 0.14089 0.47890 0.14092 -0.0015 1.9117 -0.0015 1.9117 -94.6626 -85.9429 -96.0922 -0.0038 6.5704 -0.0015 -2.4300 6.2896 -3.8596 -0.0038 6.5704 -0.0015 -0.0935 -20.9629 0.0085 -0.0290 148.4148 -0.0291 0.0402 -0.6072 0.0067 -7.0778 -6847.3691 -629.5823 -128.4945 0.0309 363.6197 -0.0361 -0.0271 -9.9735 0.0339 -1441.1687 -1396.6151 -141.3472 0.3734 -12.9269 -0.0136 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 0 208.12599999999992 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,5,6,15,16,1,3,2,4/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1/rA:26OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6s9;s5;s6;s11;s12;s1s3s13;s2s4s14;s7;s8;s9;s10;s11;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.851067 0.000000 2.330593 11.977332 0.000000 11.977327 2.330593 11.646609 0.000000 4.909809 7.626013 4.399853 7.267810 0.000000 7.626010 4.909807 7.267814 4.399849 2.873145 0.000000 5.280920 6.669483 5.356857 6.708462 1.429606 2.463074 0.000000 6.669476 5.280926 6.708461 5.356860 2.463075 1.429605 1.400195 0.000000 6.130421 7.364396 5.196048 6.585122 1.424591 2.463050 2.446249 2.819857 0.000000 7.364399 6.130415 6.585131 5.196038 2.463049 1.424593 2.819857 2.446250 1.405133 0.000000 3.652700 9.060415 2.936248 8.728363 1.465132 4.337504 2.547568 3.822661 2.486429 3.785975 0.000000 9.060413 3.652698 8.728367 2.936245 4.337503 1.465132 3.822663 2.547572 3.785972 2.486425 5.801072 0.000000 2.371554 9.746032 2.451237 9.686470 2.538657 5.301811 3.078348 4.475952 3.786928 4.993593 1.369591 6.754089 0.000000 9.746030 2.371553 9.686474 2.451238 5.301813 2.538655 4.475956 3.078353 4.993591 3.786925 6.754090 1.369591 7.540321 0.000000 1.408572 11.218006 1.257095 11.104186 3.865836 6.706184 4.548776 5.943507 4.940460 6.252493 2.467140 8.167972 1.474064 8.998852 0.000000 11.218004 1.408570 11.104190 1.257095 6.706185 3.865835 5.943512 4.548781 6.252489 4.940455 8.167972 2.467139 8.998852 1.474065 10.451342 0.000000 4.695400 7.162206 5.236022 7.494107 2.190766 3.448307 1.095091 2.157573 3.443594 3.914898 2.791809 4.702359 2.797924 5.141899 4.234959 6.612905 0.000000 7.162201 4.695405 7.494109 5.236023 3.448311 2.190761 2.157578 1.095091 3.914898 3.443592 4.702360 2.791809 5.141898 2.797925 6.612903 4.234962 2.468162 0.000000 6.260092 8.292992 4.928394 7.305037 2.180002 3.453252 3.441088 3.916190 1.096333 2.170190 2.682616 4.655988 4.051939 5.936486 4.945077 7.109464 4.353259 5.011226 0.000000 8.292996 6.260084 7.305047 4.928381 3.453251 2.180005 3.916190 3.441090 2.170189 1.096333 4.655991 2.682612 5.936488 4.051935 7.109469 4.945070 5.011226 4.353258 2.496403 0.000000 3.990853 9.766350 2.574421 9.203885 2.190117 4.905042 3.501930 4.653067 2.654441 4.057916 1.100064 6.332696 2.103086 7.414617 2.617520 8.770503 3.873401 5.617016 2.378995 4.732504 0.000000 9.766347 3.990849 9.203888 2.574416 4.905039 2.190118 4.653067 3.501933 4.057910 2.654436 6.332695 1.100064 7.414615 2.103086 8.770502 2.617518 5.617014 3.873401 4.732499 2.378989 6.704432 0.000000 2.478642 9.373222 3.365847 9.572499 2.867888 5.294829 2.867011 4.227782 4.266064 5.280884 2.173188 6.687403 1.093812 7.292958 2.189939 8.766885 2.217654 4.683595 4.755675 6.311041 3.107745 7.475653 0.000000 9.373221 2.478643 9.572504 3.365848 5.294834 2.867887 4.227789 2.867017 5.280885 4.266063 6.687407 2.173189 7.292961 1.093812 8.766886 2.189940 4.683598 2.217657 6.311042 4.755673 7.475657 3.107746 6.895042 0.000000 0.995172 12.829470 2.395911 12.904368 5.754582 8.531072 6.228966 7.624291 6.896602 8.182975 4.412307 9.977609 3.232921 10.702639 1.969579 12.172134 5.681302 8.145573 6.909679 9.066791 4.559698 10.646409 3.463706 10.352964 0.000000 12.829470 0.995171 12.904373 2.395914 8.531075 5.754581 7.624298 6.228973 8.182972 6.896598 9.977612 4.412306 10.702642 3.232922 12.172136 1.969580 8.145578 5.681307 9.066788 6.909672 10.646412 4.559696 10.352965 3.463707 13.805081 0.000000 2.1864818 0.1392820 0.1309409 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 35346 LenC2= 5618 LenP2D= 18736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.40D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 167 167 167 167 167 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -762.886285711086 -762.986541625978 -0.100255914892 -763.056151769335 -0.069610143357 -762.609121276843 0.447030492492 -763.173016070564 -0.563894793721 -763.208610121944 -0.035594051380 -763.210152017537 -0.001541895593 -763.210240029022 -0.000088011485 -763.210249680902 -0.000009651880 -763.210251878944 -0.000002198042 -763.210234530116 0.000017348828 -763.210234694666 -0.000000164550 -763.210234664765 0.000000029901 -763.210234787754 -0.000000122990 -763.210234798698 -0.000000010944 -763.210234798883 -0.000000000185 -763.210234798980 -0.000000000097 -763.210234798973 0.000000000007 -763.210234799 18 7.607442836926e+02 -3.643571403222e+03 1.189996838126e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773297. IVT= 118322 IEndB= 118322 NGot= 4160749568 MDV= 4027941052 LenX= 4027941052 LenY= 4027908211 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.99401273e-04 7.52138566e-01 -5.80347132e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.012382910 0.033462427 -0.011783512 0.012354601 0.033360096 0.011720134 -0.031826961 -0.042938781 0.017613380 0.031713204 -0.042796575 -0.017463695 -0.024116374 0.003607018 0.001231758 0.024105081 0.003302479 -0.001149794 0.018339442 0.016480317 -0.001518510 -0.018067568 0.016464409 0.001460628 0.007456915 -0.014583848 0.002609571 -0.007502639 -0.014471375 -0.002617447 0.005155631 -0.008803543 0.001091647 -0.005298926 -0.008592961 -0.001125637 -0.007917226 -0.000003723 0.001446895 0.007858402 -0.000067947 -0.001488873 0.046826860 0.014196891 -0.007187712 -0.046600246 0.014219178 0.007126409 -0.006655383 0.002621401 0.000692472 0.006630897 0.002637498 -0.000703529 -0.005252920 -0.003611652 0.000550979 0.005243303 -0.003553318 -0.000545966 -0.007613464 -0.005220748 0.000588742 0.007570460 -0.005207136 -0.000565268 0.001410592 0.005524233 -0.002652575 -0.001404599 0.005564588 0.002653577 -0.011772486 -0.000788066 0.000919765 0.011746315 -0.000800863 -0.000903439 0.046826860 0.015187902 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -763.228112638367 -763.228154169482 -0.000041531114 -763.228153431745 0.000000737736 -763.228154460205 -0.000001028460 -763.228154519124 -0.000000058919 -763.228154524062 -0.000000004939 -763.228154524151 -0.000000000089 -763.228154524174 -0.000000000023 -763.228154524186 -0.000000000012 -763.228154524 9 7.596388923551e+02 -3.606537040387e+03 1.172070627377e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773297. IVT= 118322 IEndB= 118322 NGot= 4160749568 MDV= 4027941052 LenX= 4027941052 LenY= 4027908211 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13238 0.85936 0.95491 0.89359 1.02988 1.14313 1.26624 0.24609 0.38142 0.52339 1.13238 0.85936 0.95491 0.89359 1.02989 1.14311 1.26625 0.24610 0.38141 0.52339 1.13254 0.85917 0.97702 0.85255 1.24316 1.09977 1.02998 0.39510 0.27869 0.38240 1.13254 0.85917 0.97702 0.85255 1.24314 1.09979 1.02998 0.39508 0.27871 0.38239 1.17438 0.81394 0.76051 0.41562 0.91204 0.92156 0.76440 -0.12838 -0.34397 0.21051 1.17438 0.81394 0.76051 0.41562 0.91204 0.92156 0.76440 -0.12839 -0.34397 0.21051 1.17438 0.81396 0.75109 0.57566 0.92882 0.93411 0.74875 0.09231 0.12362 0.23383 1.17438 0.81396 0.75109 0.57566 0.92882 0.93412 0.74875 0.09230 0.12363 0.23383 1.17440 0.81398 0.75266 0.57920 0.93141 0.93214 0.74415 0.11260 0.12098 0.23989 1.17440 0.81398 0.75266 0.57920 0.93141 0.93214 0.74415 0.11261 0.12096 0.23989 1.17445 0.81391 0.76254 0.55166 0.92016 0.96370 0.70383 0.02389 0.12708 0.21640 1.17445 0.81391 0.76254 0.55166 0.92017 0.96370 0.70383 0.02390 0.12707 0.21641 1.17435 0.81406 0.75287 0.54168 0.88492 0.95586 0.78107 0.05327 0.10294 0.24905 1.17435 0.81406 0.75287 0.54168 0.88492 0.95586 0.78107 0.05327 0.10294 0.24905 1.17465 0.81394 0.80589 0.23945 0.90913 0.79921 0.73014 0.13321 0.06470 0.17592 1.17465 0.81394 0.80589 0.23945 0.90914 0.79921 0.73014 0.13321 0.06470 0.17592 0.51618 0.24954 0.51618 0.24954 0.51418 0.24358 0.51418 0.24358 0.50945 0.22506 0.50945 0.22506 0.51156 0.23747 0.51156 0.23747 0.47360 0.14616 0.47360 0.14615 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 O O O O C C C C C C C C C C C C H H H H H H H H H H -0.430397 -0.430396 -0.250360 -0.250361 0.499399 0.499399 -0.376534 -0.376535 -0.401397 -0.401398 -0.257629 -0.257628 -0.310081 -0.310083 0.153764 0.153765 0.234283 0.234282 0.242245 0.242245 0.265494 0.265495 0.250970 0.250970 0.380244 0.380244 0.00000 -1.78416352e-05 6.67128578e-01 -2.72617174e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 1.6957 -0.0007 1.6957 -100.4128 -88.8541 -96.4123 -0.0005 -0.0459 -0.0023 -5.1864 6.3723 -1.1859 -0.0005 -0.0459 -0.0023 -0.0132 -21.2390 0.0069 0.0153 133.5212 -0.0534 -0.0004 -0.3544 0.0098 1.6043 -7354.5150 -647.6943 -99.8561 -0.1211 -36.3030 -0.2200 0.0862 -52.0473 0.1168 -1673.5588 -1455.6159 -139.7627 0.0849 -18.7197 -0.0654 0 -763.2281545 3.369E-9 9.375E-5 -3.8559703,4.7376276,-0.8816573,-0.0003505,-0.0341568,-0.0017267 C01 [X(C12H10O4)] -0.0000178 0.6671286 -0.0002726 @ 0.000094796 -0.000162567 0.000003664 -0.000094429 -0.000161475 -0.000001907 -0.000108735 -0.000246966 0.000000416 0.000108562 -0.000246441 0.000002094 0.000000483 0.000057375 0.000008518 -0.000000747 0.000053802 -0.000008179 0.000096925 0.000018545 -0.000016718 -0.000096029 0.000018961 0.000016622 0.000029918 -0.000020991 -0.000010017 -0.000030136 -0.000019708 0.000010106 -0.000073666 -0.000060655 0.000030783 0.000073351 -0.000059048 -0.000030698 0.000060319 -0.000036341 0.000009876 -0.000059654 -0.000036947 -0.000007835 0.000014312 0.000450399 -0.000011153 -0.000014943 0.000449232 0.000004673 -0.000034571 -0.000005961 -0.000000194 0.000033815 -0.000005892 -0.000000210 -0.000009799 -0.000007794 0.000001590 0.000010039 -0.000007727 -0.000001586 -0.000000963 0.000003629 -0.000022239 0.000001051 0.000003579 0.000022074 -0.000001599 0.000015429 -0.000007373 0.000001570 0.000015430 0.000007596 -0.000024582 -0.000003849 -0.000000059 0.000024712 -0.000004017 0.000000157 208.12599999999992 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,5,6,15,16,1,3,2,4/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1/rA:26OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6s9;s5;s6;s11;s12;s1s3s13;s2s4s14;s7;s8;s9;s10;s11;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000085983 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.12599999999992 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,5,6,15,16,1,3,2,4/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1/rA:26OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6s9;s5;s6;s11;s12;s1s3s13;s2s4s14;s7;s8;s9;s10;s11;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24212.inp" -scrdir="/scratch/" chk=000085983-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 000085983 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000452 0.000094 0.001801 0.000510 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -4.334301e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 911.5993690528 180 424 180 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,5,6,15,16,1,3,2,4/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1/rA:26OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6s9;s5;s6;s11;s12;s1s3s13;s2s4s14;s7;s8;s9;s10;s11;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.851068 0.000000 2.330593 11.977331 0.000000 11.977326 2.330593 11.646609 0.000000 4.909810 7.626014 4.399853 7.267809 0.000000 7.626011 4.909807 7.267814 4.399849 2.873145 0.000000 5.280921 6.669483 5.356857 6.708461 1.429606 2.463074 0.000000 6.669476 5.280927 6.708461 5.356859 2.463075 1.429605 1.400195 0.000000 6.130420 7.364396 5.196047 6.585122 1.424591 2.463050 2.446249 2.819857 0.000000 7.364399 6.130415 6.585131 5.196038 2.463049 1.424593 2.819858 2.446250 1.405133 0.000000 3.652700 9.060416 2.936248 8.728363 1.465132 4.337504 2.547569 3.822661 2.486429 3.785975 0.000000 9.060413 3.652699 8.728366 2.936245 4.337503 1.465131 3.822663 2.547571 3.785972 2.486424 5.801072 0.000000 2.371554 9.746032 2.451238 9.686469 2.538657 5.301811 3.078348 4.475951 3.786928 4.993593 1.369591 6.754088 0.000000 9.746030 2.371554 9.686473 2.451238 5.301813 2.538655 4.475956 3.078353 4.993591 3.786924 6.754090 1.369592 7.540320 0.000000 1.408572 11.218007 1.257094 11.104186 3.865836 6.706184 4.548777 5.943508 4.940460 6.252493 2.467140 8.167972 1.474065 8.998852 0.000000 11.218004 1.408571 11.104189 1.257095 6.706184 3.865834 5.943511 4.548780 6.252489 4.940454 8.167972 2.467139 8.998852 1.474065 10.451342 0.000000 4.695400 7.162206 5.236022 7.494107 2.190766 3.448307 1.095091 2.157574 3.443594 3.914898 2.791809 4.702359 2.797924 5.141899 4.234960 6.612905 0.000000 7.162201 4.695405 7.494108 5.236023 3.448310 2.190762 2.157577 1.095091 3.914899 3.443592 4.702360 2.791809 5.141897 2.797926 6.612903 4.234962 2.468162 0.000000 6.260092 8.292992 4.928394 7.305036 2.180003 3.453252 3.441089 3.916190 1.096333 2.170190 2.682617 4.655987 4.051939 5.936485 4.945077 7.109464 4.353259 5.011226 0.000000 8.292996 6.260084 7.305047 4.928381 3.453251 2.180005 3.916190 3.441090 2.170190 1.096333 4.655991 2.682612 5.936488 4.051934 7.109469 4.945069 5.011226 4.353258 2.496403 0.000000 3.990852 9.766350 2.574421 9.203885 2.190117 4.905042 3.501930 4.653067 2.654441 4.057916 1.100064 6.332696 2.103086 7.414617 2.617520 8.770503 3.873401 5.617016 2.378996 4.732504 0.000000 9.766347 3.990849 9.203888 2.574416 4.905039 2.190117 4.653067 3.501933 4.057911 2.654436 6.332695 1.100064 7.414615 2.103085 8.770502 2.617517 5.617014 3.873401 4.732499 2.378989 6.704432 0.000000 2.478642 9.373223 3.365846 9.572499 2.867888 5.294829 2.867011 4.227783 4.266064 5.280885 2.173188 6.687403 1.093811 7.292958 2.189939 8.766885 2.217654 4.683595 4.755676 6.311041 3.107745 7.475653 0.000000 9.373221 2.478644 9.572504 3.365848 5.294833 2.867887 4.227789 2.867016 5.280885 4.266062 6.687407 2.173189 7.292960 1.093812 8.766887 2.189940 4.683598 2.217657 6.311042 4.755673 7.475657 3.107745 6.895043 0.000000 0.995172 12.829470 2.395911 12.904367 5.754582 8.531072 6.228966 7.624291 6.896601 8.182975 4.412306 9.977609 3.232921 10.702639 1.969579 12.172133 5.681302 8.145573 6.909680 9.066791 4.559697 10.646409 3.463705 10.352964 0.000000 12.829470 0.995171 12.904373 2.395915 8.531075 5.754581 7.624298 6.228973 8.182973 6.896597 9.977612 4.412307 10.702642 3.232922 12.172136 1.969580 8.145578 5.681307 9.066787 6.909672 10.646412 4.559696 10.352966 3.463707 13.805080 0.000000 C12H10O4 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 0 208.12599999999992 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,5,6,15,16,1,3,2,4/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1/rA:26OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6s9;s5;s6;s11;s12;s1s3s13;s2s4s14;s7;s8;s9;s10;s11;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1864817 0.1392820 0.1309409 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 35346 LenC2= 5618 LenP2D= 18736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.40D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 167 167 167 167 167 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -762.915188632878 -763.003748204602 -0.088559571724 -763.041136628200 -0.037388423598 -762.630650196526 0.410486431674 -763.201228230087 -0.570578033561 -763.225434628410 -0.024206398323 -763.228042653175 -0.002608024765 -763.228185868548 -0.000143215373 -763.228197714897 -0.000011846349 -763.228199960930 -0.000002246033 -763.228154025001 0.000045935929 -763.228154185088 -0.000000160088 -763.228154178839 0.000000006249 -763.228154246148 -0.000000067308 -763.228154263138 -0.000000016990 -763.228154263436 -0.000000000299 -763.228154263542 -0.000000000106 -763.228154263538 0.000000000005 -763.228154264 18 7.596388953073e+02 -3.606537050610e+03 1.172070631987e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 402653184 MDV= 269844732 LenX= 269844732 LenY= 269811891 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662889. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.66D-15 1.23D-09 XBig12= 1.77D+03 4.03D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.66D-15 1.23D-09 XBig12= 3.35D+02 5.07D+00. 78 vectors produced by pass 2 Test12= 8.66D-15 1.23D-09 XBig12= 1.85D+00 1.71D-01. 78 vectors produced by pass 3 Test12= 8.66D-15 1.23D-09 XBig12= 2.30D-03 5.92D-03. 66 vectors produced by pass 4 Test12= 8.66D-15 1.23D-09 XBig12= 3.71D-07 5.97D-05. 15 vectors produced by pass 5 Test12= 8.66D-15 1.23D-09 XBig12= 1.55D-11 4.76D-07. 2 vectors produced by pass 6 Test12= 8.66D-15 1.23D-09 XBig12= 2.06D-15 5.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 395 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 394.955 0.000 142.263 -0.002 0.000 56.196 775.569 0.000 335.645 -0.013 0.000 81.020 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1073.700S 2017-06-14T01:04:48.000+02:00 -18.81257 -18.81257 -18.76636 -18.76636 -10.04070 -10.04069 -9.94813 -9.94810 -9.94303 -9.94302 -9.93576 -9.93541 -9.93485 -9.93452 -9.93366 -9.93365 -1.01533 -1.01532 -0.93533 -0.93532 -0.81442 -0.76712 -0.73833 -0.70599 -0.69917 -0.64169 -0.60519 -0.58216 -0.56531 -0.52029 -0.51451 -0.49150 -0.46954 -0.45257 -0.43154 -0.43070 -0.41745 -0.40936 -0.40141 -0.40018 -0.39889 -0.39840 -0.36689 -0.36612 -0.35926 -0.34761 -0.33816 -0.33308 -0.32027 -0.31621 -0.28018 -0.27658 -0.26341 -0.25672 -0.23772 -0.23763 -0.22194 -0.13252 -0.09259 -0.06457 -0.03050 0.01221 0.03384 0.03868 0.03886 0.06916 0.08844 0.08848 0.09127 0.09963 0.11705 0.13172 0.14746 0.14919 0.15113 0.15526 0.17075 0.19641 0.20060 0.22636 0.22943 0.23559 0.23722 0.25260 0.25437 0.26501 0.27053 0.27476 0.28222 0.29342 0.29374 0.29999 0.30080 0.31967 0.32137 0.32886 0.34305 0.35623 0.36284 0.36659 0.37430 0.37701 0.37908 0.39278 0.40654 0.41630 0.41759 0.42753 0.43075 0.43618 0.43792 0.44949 0.46567 0.47635 0.48771 0.50637 0.52611 0.54168 0.56085 0.57080 0.59363 0.60477 0.61819 0.63030 0.64083 0.64749 0.64782 0.70802 0.72455 0.73695 0.73971 0.74788 0.75347 0.76737 0.77182 0.80296 0.80665 0.81712 0.82249 0.88885 0.89094 0.90560 0.91875 0.94669 0.96672 1.00127 1.00556 1.02133 1.02568 1.06360 1.07241 1.16348 1.16598 1.19887 1.27435 1.30404 1.32951 1.36258 1.43247 1.46195 1.55529 1.55706 1.70452 1.71216 22.22887 22.40023 22.41385 22.47485 22.52658 22.54594 22.60932 22.62516 22.71491 22.71744 22.72958 22.76445 41.45014 41.45070 41.53158 41.53334 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 O O O O C C C C C C C C C C C C H H H H H H H H H H -0.430397 -0.430396 -0.250359 -0.250360 0.499400 0.499400 -0.376535 -0.376536 -0.401398 -0.401398 -0.257629 -0.257628 -0.310081 -0.310082 0.153764 0.153764 0.234283 0.234283 0.242245 0.242245 0.265494 0.265494 0.250970 0.250970 0.380244 0.380244 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O C C C C C C C C C C C C -0.050153 -0.050152 -0.250359 -0.250360 0.499400 0.499400 -0.142252 -0.142253 -0.159153 -0.159153 0.007865 0.007866 -0.059111 -0.059112 0.153764 0.153764 0.00000 3.28859233e-06 -6.67126797e-01 2.09001666e-05 3.94954673e+02 -4.70335718e-05 1.42263066e+02 -1.95195696e-03 1.86543117e-04 5.61959723e+01 -9.7902 -5.4001 -3.1183 -0.0006 0.0002 0.0011 32.0713 34.6173 53.7981 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.9890 34.6016 53.7981 56.8003 100.5345 108.0016 149.7203 162.2052 174.5574 242.0038 256.9820 266.9353 366.4234 368.5356 413.7372 488.4208 503.2455 517.3319 521.8627 580.6327 584.0660 594.4139 634.4352 635.8823 678.2398 691.6274 756.1372 806.3904 839.3292 841.1185 845.4973 887.1966 896.6624 937.3866 939.7682 969.8359 981.8397 1007.7972 1009.4894 1014.1964 1048.6049 1051.8107 1121.3162 1194.7490 1210.9872 1229.7158 1240.0838 1241.2452 1298.7506 1300.6153 1333.6916 1336.9410 1341.6879 1388.5198 1429.5823 1507.3591 1558.2539 1607.8387 1623.9403 1634.1325 1645.0915 1651.2470 3101.9019 3102.3545 3126.8376 3137.3383 3148.4355 3159.6683 3167.2785 3167.8580 3526.0768 3526.2071 6.7457 7.8270 7.6047 5.8642 6.3588 6.2709 3.3654 2.6866 10.7082 2.8378 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