Gaussian 09 GINC-KIMIK2024 CBGUSER 000108556 EM64L-G09RevD.01 3-Aug-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 140.0951 0 1 AuxInfo=1/0/N:11,9,7,10,8,6,5,4,3,2,1/CRV:1.2,4.2/rA:27OOCCCCCCCC2C2HHHHHHHHHHHHHHHH/rB:;s1s2;s1;s4;s5;s3;s2;s8;s6;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13431.inp" -scrdir="/scratch/" chk=000108556.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000108556 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 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 3 4 3 8 7 12 5 13 14 6 15 16 10 17 18 19 20 21 9 22 23 24 25 26 11 27 1.4336 1.4217 1.4297 1.4211 1.5234 1.097 1.5248 1.0961 1.0956 1.5272 1.0982 1.0983 1.4696 1.0964 1.0964 1.0959 1.0938 1.0957 1.5138 1.0932 1.0954 1.0936 1.095 1.0951 1.2006 1.0649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 1 1 1 2 2 7 1 1 1 5 5 13 4 4 4 6 6 15 5 5 5 10 10 17 3 3 3 19 19 20 2 2 2 9 9 22 8 8 8 24 24 25 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 8 2 7 12 7 12 12 5 13 14 13 14 14 6 15 16 15 16 16 10 17 18 17 18 18 19 20 21 20 21 21 9 22 23 22 23 23 24 25 26 25 26 26 112.2655 112.9832 111.1947 106.7443 108.8869 109.2799 110.262 110.4169 108.7267 109.5036 110.2026 110.0719 109.419 108.9087 113.1843 109.1131 109.0052 110.0737 110.0218 105.1216 112.2934 109.5018 109.5018 109.2264 109.3394 106.8258 111.028 112.3405 110.542 108.1097 107.302 107.3072 109.0146 111.5049 109.8108 107.1217 110.0192 109.3289 111.0004 110.584 110.6495 108.7826 108.8342 106.8727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 A47 A48 6 10 6 10 10 11 10 11 11 27 11 27 16 21 16 21 -1 -1 -2 -2 180.2092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9853 180.0437 180.0133 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 4 4 4 3 3 3 8 8 8 3 3 3 1 1 1 2 2 2 12 12 12 1 1 1 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 2 2 2 22 22 22 23 23 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 3 3 3 4 4 4 3 3 3 8 8 8 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 2 7 12 5 13 14 1 7 12 9 22 23 19 20 21 19 20 21 19 20 21 6 15 16 6 15 16 6 15 16 10 17 18 10 17 18 10 17 18 24 25 26 24 25 26 24 25 26 60.89 179.9995 -60.7942 179.9998 59.7008 -60.0784 177.5839 60.0028 -61.5366 179.997 -61.938 59.399 -73.6247 165.1757 45.3428 46.7211 -74.4785 165.6886 168.1667 46.9671 -72.8657 -179.24 57.8323 -56.4582 -59.2934 177.7789 63.4883 60.3525 -62.5752 -176.8658 179.045 57.527 -59.2934 -58.5607 179.9212 63.1009 56.8288 -64.6893 178.4904 -179.8632 -59.0278 59.1923 59.3479 -179.8167 -61.5966 -59.3931 61.4423 179.6624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 162 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= 4851 NPrTT= 24150 LenC2= 4415 LenP2D= 14754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.93D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00240 0.00391 0.00450 0.00575 0.00974 0.01241 0.01416 0.01598 0.03183 0.03725 0.04753 0.05245 0.05304 0.05515 0.05574 0.05672 0.05725 0.05761 0.05785 0.05806 0.05941 0.06086 0.06104 0.06622 0.08120 0.08418 0.09832 0.10912 0.11181 0.12067 0.13574 0.13669 0.15474 0.15826 0.15933 0.16024 0.16068 0.16093 0.16141 0.16334 0.19115 0.20306 0.21470 0.21896 0.22192 0.22379 0.22990 0.26313 0.29492 0.29757 0.30152 0.31209 0.32976 0.33837 0.33878 0.34049 0.34081 0.34095 0.34139 0.34141 0.34165 0.34203 0.34253 0.34310 0.34407 0.34412 0.34695 0.35770 0.36248 0.37950 0.40791 0.41451 0.42652 1.05542 RFO step: Lambda=-3.42106335D-09. 1 2 0.00107875 0.00000092 0.00000076 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 2.72212 2.78666 2.79408 2.78169 2.88420 2.11726 2.89361 2.10649 2.09325 2.93752 2.08719 2.08772 2.78515 2.09570 2.09519 2.08325 2.08662 2.08553 2.88910 2.10130 2.10445 2.08896 2.08587 2.08515 2.33116 2.03042 1.98499 1.98774 1.88450 1.87146 1.92234 1.94617 1.88051 1.95785 1.86785 1.91044 1.90798 1.93680 1.94597 1.89446 1.94149 1.90438 1.91404 1.91578 1.91671 1.87002 1.97210 1.91213 1.91031 1.90343 1.90435 1.85804 1.90379 1.92859 1.92953 1.90030 1.90111 1.90009 1.87384 1.92473 1.91701 1.92826 1.93747 1.88295 1.92860 1.92976 1.92628 1.89544 1.89518 1.88756 3.13872 3.13948 3.14059 3.13873 1.10807 -3.07595 -0.94104 3.13435 1.03404 -1.03891 -2.63055 1.60104 -0.55462 3.06673 -1.11470 0.95829 -1.01184 -3.10030 1.07818 1.04761 -1.04085 3.13764 -3.12448 1.07025 -1.03445 3.13417 1.01807 -1.02527 -1.06561 3.10147 1.05814 1.04854 -1.06756 -3.11090 3.13494 1.00888 -1.02232 -1.03883 3.11830 1.08709 1.01275 -1.11331 3.13867 3.13698 -1.04717 1.04052 1.03746 3.13649 -1.05900 -1.05074 1.04830 3.13600 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00001 -0.00003 -0.00009 0.00003 0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00005 0.00010 0.00002 0.00005 0.00039 0.00042 0.00040 0.00107 0.00109 0.00108 0.00089 0.00087 0.00087 -0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00003 0.00000 0.00018 0.00015 0.00017 0.00016 0.00013 0.00015 0.00016 0.00013 0.00015 0.00002 0.00004 0.00003 0.00005 0.00006 0.00006 0.00003 0.00004 0.00004 0.00021 0.00021 0.00020 0.00024 0.00023 0.00022 0.00023 0.00022 0.00021 -0.00005 -0.00003 0.00004 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00000 -0.00002 0.00003 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00003 0.00002 0.00000 0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00001 -0.00003 0.00006 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00022 0.00026 0.00026 -0.00010 -0.00008 -0.00010 0.00006 0.00009 0.00009 0.00003 0.00006 0.00006 0.00004 0.00007 0.00007 0.00023 0.00021 0.00023 0.00023 0.00022 0.00024 0.00023 0.00021 0.00024 0.00017 0.00016 0.00015 0.00018 0.00018 0.00016 0.00018 0.00018 0.00016 0.00017 0.00015 0.00016 0.00014 0.00012 0.00012 0.00015 0.00013 0.00013 -0.00001 -0.00004 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00005 -0.00001 0.00000 -0.00012 0.00005 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00004 0.00000 -0.00003 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00003 -0.00005 0.00006 -0.00002 0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00004 -0.00001 0.00001 -0.00001 -0.00005 0.00000 0.00001 0.00002 0.00015 0.00003 0.00007 0.00039 0.00041 0.00041 0.00130 0.00135 0.00135 0.00079 0.00079 0.00077 0.00004 0.00011 0.00008 0.00002 0.00009 0.00006 0.00003 0.00010 0.00007 0.00040 0.00036 0.00040 0.00039 0.00035 0.00039 0.00039 0.00034 0.00038 0.00019 0.00020 0.00018 0.00023 0.00024 0.00022 0.00021 0.00022 0.00020 0.00038 0.00036 0.00035 0.00038 0.00035 0.00035 0.00037 0.00035 0.00034 2.72211 2.78662 2.79409 2.78168 2.88417 2.11727 2.89361 2.10650 2.09326 2.93749 2.08719 2.08773 2.78516 2.09570 2.09519 2.08325 2.08662 2.08553 2.88911 2.10131 2.10445 2.08896 2.08587 2.08515 2.33117 2.03042 1.98497 1.98771 1.88455 1.87145 1.92234 1.94605 1.88056 1.95789 1.86784 1.91044 1.90799 1.93679 1.94598 1.89446 1.94153 1.90438 1.91400 1.91579 1.91670 1.87001 1.97207 1.91214 1.91034 1.90342 1.90434 1.85803 1.90376 1.92854 1.92958 1.90029 1.90113 1.90010 1.87386 1.92474 1.91698 1.92824 1.93749 1.88295 1.92859 1.92974 1.92632 1.89543 1.89519 1.88754 3.13867 3.13948 3.14060 3.13875 1.10823 -3.07592 -0.94098 3.13474 1.03445 -1.03850 -2.62925 1.60239 -0.55327 3.06752 -1.11391 0.95906 -1.01180 -3.10020 1.07826 1.04763 -1.04076 3.13770 -3.12445 1.07034 -1.03438 3.13458 1.01843 -1.02487 -1.06522 3.10182 1.05852 1.04892 -1.06722 -3.11052 3.13513 1.00908 -1.02214 -1.03860 3.11854 1.08731 1.01296 -1.11309 3.13887 3.13736 -1.04682 1.04087 1.03783 3.13684 -1.05865 -1.05036 1.04865 3.13634 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.005284 0.001079 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.430657e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 3 4 3 8 7 12 5 13 14 6 15 16 10 17 18 19 20 21 9 22 23 24 25 26 11 27 1.4405 1.4746 1.4786 1.472 1.5263 1.1204 1.5312 1.1147 1.1077 1.5545 1.1045 1.1048 1.4738 1.109 1.1087 1.1024 1.1042 1.1036 1.5288 1.112 1.1136 1.1054 1.1038 1.1034 1.2336 1.0745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 1 1 1 2 2 7 1 1 1 5 5 13 4 4 4 6 6 15 5 5 5 10 10 17 3 3 3 19 19 20 2 2 2 9 9 22 8 8 8 24 24 25 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 8 2 7 12 7 12 12 5 13 14 13 14 14 6 15 16 15 16 16 10 17 18 17 18 18 19 20 21 20 21 21 9 22 23 22 23 23 24 25 26 25 26 26 113.7315 113.8889 107.9738 107.227 110.1421 111.5075 107.7455 112.1764 107.0198 109.4602 109.3189 110.9704 111.4957 108.5447 111.2391 109.113 109.6662 109.7661 109.8194 107.1445 112.9928 109.5568 109.4525 109.0583 109.1111 106.4576 109.079 110.5002 110.5539 108.8794 108.9257 108.8669 107.3633 110.2791 109.8364 110.4809 111.0086 107.8852 110.5007 110.5672 110.3676 108.6005 108.586 108.1491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 A46 A47 6 10 6 10 11 10 11 27 11 16 21 16 -1 -1 -2 179.8357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.879 179.9425 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 4 4 4 3 3 3 8 8 8 3 3 3 1 1 1 2 2 2 12 12 12 1 1 1 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 2 2 2 22 22 22 23 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 3 3 3 4 4 4 3 3 3 8 8 8 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 2 7 12 5 13 14 1 7 12 9 22 23 19 20 21 19 20 21 19 20 21 6 15 16 6 15 16 6 15 16 10 17 18 10 17 18 10 17 18 24 25 26 24 25 26 24 25 63.4879 -176.2387 -53.9179 179.585 59.246 -59.525 -150.7192 91.7327 -31.7774 175.7106 -63.8677 54.9059 -57.9744 -177.6343 61.7753 60.0236 -59.6363 179.7733 -179.0194 61.3207 -59.2697 179.5749 58.3313 -58.7434 -61.055 177.7014 60.6267 60.0767 -61.1668 -178.2416 179.6186 57.8047 -58.5748 -59.5207 178.6654 62.2859 58.0262 -63.7878 179.8327 179.7355 -59.9986 59.6175 59.4418 179.7077 -60.6762 -60.2027 60.0632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0951 AuxInfo=1/0/N:11,9,7,10,8,6,5,4,3,2,1/CRV:1.2,4.2/rA:27OOCCCCCCCC2C2HHHHHHHHHHHHHHHH/rB:;s1s2;s1;s4;s5;s3;s2;s8;s6;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.362430 0.000000 1.433574 1.429674 0.000000 1.421670 2.827928 2.370807 0.000000 2.395419 4.215785 3.701494 1.524783 0.000000 3.772602 5.217339 4.915739 2.547681 1.527163 0.000000 2.373677 2.408953 1.523423 3.675792 4.759525 6.139934 0.000000 3.640987 1.421124 2.377014 4.155898 5.600208 6.544769 2.843649 0.000000 4.749122 2.390218 3.696206 5.019035 6.385885 7.140345 4.215235 1.513833 0.000000 4.884136 6.538917 6.163378 3.851471 2.488929 1.469613 7.244014 7.907373 8.497541 0.000000 5.911489 7.659868 7.246429 4.986792 3.545185 2.670219 8.233568 9.046480 9.631347 1.200611 0.000000 2.067990 2.081722 1.096972 2.625281 4.018527 5.067983 2.165669 2.660460 4.042260 6.373562 7.486963 0.000000 2.064708 3.206332 2.622415 1.096074 2.161828 2.795628 4.003798 4.327250 5.275174 4.153059 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2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13233 0.85938 0.94375 0.89980 0.97500 1.18008 1.28807 0.16515 0.37235 0.43074 1.13227 0.85946 0.93770 0.89457 1.03661 1.12376 1.29768 0.21909 0.30847 0.43654 1.17449 0.81405 0.76359 0.47034 0.76478 0.79968 0.93965 0.00640 0.04008 0.13448 1.17431 0.81419 0.74483 0.58859 0.84605 0.85673 0.92332 0.03571 0.11880 0.15125 1.17424 0.81421 0.72760 0.60483 0.85319 0.90105 0.92858 0.05421 0.15131 0.19829 1.17419 0.81427 0.72799 0.63160 0.85446 0.92401 0.93450 0.09208 0.15973 0.18390 1.17418 0.81427 0.72773 0.68261 0.91725 0.90117 0.92298 0.20094 0.19965 0.21218 1.17432 0.81427 0.74778 0.56536 0.74195 0.93869 0.94534 0.03326 0.09383 0.15760 1.17419 0.81432 0.72761 0.67088 0.92418 0.88264 0.92784 0.20468 0.14337 0.22151 1.17457 0.81388 0.76083 0.25063 0.93776 0.80153 0.80987 -0.04470 0.14295 0.12731 1.17448 0.81406 0.73481 0.53783 0.95982 0.80974 0.82220 0.16925 0.24884 0.24359 0.52524 0.30650 0.52325 0.30347 0.51872 0.26112 0.51406 0.25366 0.51475 0.26123 0.51232 0.26276 0.51198 0.25789 0.50924 0.24572 0.51573 0.26943 0.50987 0.24403 0.52440 0.27430 0.52277 0.29030 0.51290 0.28136 0.51302 0.26137 0.51213 0.25642 0.50445 0.22135 2.4448 -0.3644 1.6976 2.9986 -59.7766 -68.7449 -67.3794 0.4554 2.4088 0.1157 5.5237 -3.4446 -2.0791 0.4554 2.4088 0.1157 -1.4772 0.5877 0.0965 -0.9842 10.9926 -11.1983 -6.6757 0.9810 0.0714 1.2345 -3564.9829 -567.1998 -148.2346 -77.8562 132.1760 14.4729 1.4375 -6.3226 0.7162 -790.6353 -705.6399 -124.1956 -10.4140 -1.9674 4.0558 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 0 140.0951 AuxInfo=1/0/N:11,9,7,10,8,6,5,4,3,2,1/CRV:1.2,4.2/rA:27OOCCCCCCCC2C2HHHHHHHHHHHHHHHH/rB:;s1s2;s1;s4;s5;s3;s2;s8;s6;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.361272 0.000000 1.440485 1.478562 0.000000 1.474635 2.882095 2.441169 0.000000 2.416830 4.241830 3.742583 1.531232 0.000000 3.814968 5.265092 4.981876 2.546680 1.554467 0.000000 2.388865 2.484004 1.526253 3.748982 4.791098 6.198553 0.000000 3.640351 1.472006 2.472997 3.961012 5.438115 6.271375 3.298869 0.000000 4.711987 2.418139 3.778487 4.808972 6.173761 6.809866 4.586338 1.528848 0.000000 4.942316 6.585624 6.238707 3.867684 2.525548 1.473837 7.312860 7.679031 8.187800 0.000000 6.000784 7.732610 7.351452 5.037954 3.608888 2.707432 8.329914 8.873124 9.363331 1.233598 0.000000 2.107562 2.109805 1.120407 2.666736 4.066472 5.121156 2.208096 2.519153 3.966332 6.448816 7.600413 0.000000 2.124237 3.304521 2.703754 1.114707 2.192938 2.817700 4.067155 4.056495 5.036715 4.186442 5.374290 2.444028 0.000000 2.117149 2.525059 2.700697 1.107698 2.194243 2.814768 4.105230 3.511793 4.052180 4.190695 5.381852 3.006160 1.804158 0.000000 2.633545 4.329281 3.996075 2.161505 1.104494 2.190324 4.862514 5.665940 6.264212 2.785500 3.682965 4.578624 3.097700 2.529482 0.000000 2.645542 4.823085 4.003721 2.168829 1.104773 2.191219 4.837312 6.017538 6.935320 2.775133 3.667840 4.241138 2.530316 3.101468 1.777589 0.000000 4.122092 5.512621 5.130933 2.773459 2.190972 1.108995 6.419467 6.336432 6.968012 2.114114 3.244066 5.025292 2.583860 3.135916 3.103330 2.550307 0.000000 4.119528 5.099392 5.134390 2.777863 2.189423 1.108728 6.444243 6.020295 6.318920 2.114586 3.245003 5.325007 3.154552 2.588309 2.537684 3.102961 1.776467 0.000000 2.609424 2.728378 2.155160 4.022698 4.859770 6.324957 1.102410 3.769275 4.804681 7.328911 8.275952 3.107624 4.595389 4.284425 4.678449 4.967160 6.725045 6.518197 0.000000 3.358546 2.747871 2.174645 4.594953 5.774149 7.112943 1.104190 3.081557 4.362460 8.298740 9.352646 2.563679 4.794651 4.813573 5.877725 5.868544 7.267486 7.282748 1.795078 0.000000 2.663304 3.440063 2.174892 4.031034 4.888339 6.333694 1.103614 4.227452 5.600178 7.347575 8.300642 2.551157 4.216650 4.634796 5.050302 4.682155 6.482423 6.756546 1.795128 1.795917 0.000000 4.141254 2.130228 2.776002 4.745812 6.210799 7.177851 3.092840 1.111960 2.182542 8.562407 9.740533 2.798556 4.809893 4.455644 6.413548 6.665346 7.231452 7.015121 3.623710 2.517074 4.001291 0.000000 3.786233 2.125908 2.700473 3.837057 5.362550 6.036320 3.754736 1.113625 2.190504 7.492517 8.715504 2.284452 3.631508 3.472810 5.797237 5.895563 5.910810 5.831468 4.431686 3.597896 4.492417 1.799225 0.000000 5.669608 3.391550 4.627965 5.727312 7.136900 7.692044 5.368593 2.177868 1.105428 9.100587 10.293498 4.629250 5.809430 4.990592 7.301236 7.878174 7.749014 7.181528 5.685579 4.974738 6.345484 2.524631 2.538376 0.000000 4.689982 2.672106 4.043557 4.471978 5.731314 6.159028 5.099270 2.177479 1.103792 7.514699 8.679110 4.230778 4.731177 3.550434 5.826856 6.604195 6.336484 5.541864 5.274796 5.081527 6.072434 3.101974 2.537650 1.794078 0.000000 4.965948 2.665803 4.082282 5.256267 6.514686 7.264252 4.624295 2.174662 1.103413 8.564274 9.690215 4.517410 5.670248 4.501334 6.423750 7.282042 7.566306 6.760348 4.608070 4.377942 5.708013 2.529558 3.106038 1.793606 1.787353 0.000000 6.968741 8.749964 8.347454 6.077094 4.613544 3.781878 9.257520 9.920436 10.397591 2.308048 1.074452 8.621371 6.422794 6.431853 4.592133 4.575429 4.275799 4.276374 9.155079 10.301999 9.184107 10.776061 9.782574 11.339177 9.706795 10.689429 0.000000 2.0440492 0.3569889 0.3141885 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= 140 140 140 140 140 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 4851 NPrTT= 24150 LenC2= 4414 LenP2D= 14739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.03D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -501.980021865495 -502.065810997752 -0.085789132257 -502.223204995460 -0.157393997708 -502.229658940879 -0.006453945419 -502.232478501616 -0.002819560737 -502.232578461607 -0.000099959990 -502.232589799032 -0.000011337425 -502.232592788074 -0.000002989042 -502.232559472538 0.000033315536 -502.232559563523 -0.000000090985 -502.232559554003 0.000000009520 -502.232559572749 -0.000000018746 -502.232559575469 -0.000000002721 -502.232559575623 -0.000000000153 -502.232559575623 0.000000000000 -502.232559576 15 5.003824243962e+02 -2.370290663581e+03 7.682071262908e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.61852526e-01 -1.43378719e-01 6.67900955e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014132421 0.011388024 -0.013273218 -0.022970564 -0.018332382 -0.012455878 0.004794659 0.030242700 -0.011110088 -0.020921150 -0.016427328 0.001621546 0.005197550 0.012481117 -0.005462745 -0.005009878 -0.000440261 -0.000658343 -0.001961709 0.013720766 0.000321097 0.018883578 -0.012013420 0.000307159 -0.005578185 -0.007387462 -0.001438477 0.058910020 -0.014648218 0.021032439 -0.056562283 0.012355575 -0.019213543 0.001051354 -0.003375905 0.015562788 -0.000111761 -0.002422982 0.012799297 0.003305629 -0.008381059 -0.000469207 0.000774091 -0.001775980 -0.005026941 -0.001834144 0.004455531 0.003023734 -0.000513561 -0.001052689 0.007843362 0.001256458 -0.007487326 -0.001756519 -0.001371763 -0.003324034 -0.004869340 0.004799505 0.000312950 0.003641556 -0.003716337 0.003613078 0.001990615 0.005138869 0.009692485 -0.001139764 0.003656425 0.002488108 0.011969518 0.006760601 -0.000834978 0.001776377 -0.002436860 -0.005260273 0.003185314 0.000447743 0.000940160 -0.006006802 -0.006120704 0.001473803 -0.002193936 0.058910020 0.012870450 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -502.246337109738 -502.246344689321 -0.000007579582 -502.246344672268 0.000000017053 -502.246344712886 -0.000000040618 -502.246344715142 -0.000000002256 -502.246344718384 -0.000000003242 -502.246344718427 -0.000000000043 -502.246344718426 0.000000000002 -502.246344718 8 4.996274671674e+02 -2.354590533889e+03 7.609027684519e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 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 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 -18.763875 -18.758278 -9.993687 -9.946752 -9.939921 -9.925280 -9.909719 -9.898790 -9.895489 -9.888625 -9.885142 -0.960113 -0.905625 -0.736067 -0.700139 -0.673279 -0.656721 -0.615666 -0.559967 -0.540399 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9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13239 0.85933 0.94666 0.90977 0.97928 1.16197 1.27429 0.18630 0.37039 0.43467 1.13242 0.85935 0.94449 0.92085 1.13071 1.08598 1.18842 0.32250 0.28899 0.40325 1.17460 0.81405 0.76355 0.49416 0.74273 0.80783 0.91522 0.01208 0.03828 0.13728 1.17442 0.81418 0.74440 0.61114 0.84230 0.83232 0.90772 0.03820 0.12108 0.15030 1.17429 0.81422 0.72799 0.61706 0.84570 0.89039 0.92676 0.05771 0.14419 0.19976 1.17423 0.81428 0.72590 0.64715 0.84710 0.91449 0.92850 0.09201 0.15845 0.18330 1.17422 0.81429 0.72860 0.67956 0.91166 0.88323 0.92950 0.19692 0.15159 0.22422 1.17444 0.81427 0.74753 0.59056 0.81425 0.88477 0.87630 0.09447 0.09288 0.13489 1.17423 0.81436 0.72748 0.67695 0.92307 0.87531 0.91632 0.21520 0.14558 0.20361 1.17460 0.81395 0.76258 0.27842 0.93125 0.79077 0.79819 -0.05876 0.15933 0.14159 1.17451 0.81412 0.73813 0.54896 0.95270 0.79661 0.80960 0.16406 0.25632 0.25132 0.51649 0.32965 0.51485 0.31182 0.51225 0.26864 0.51074 0.25667 0.51150 0.26351 0.50731 0.27018 0.50702 0.26588 0.50574 0.24873 0.50943 0.28545 0.50738 0.26764 0.51617 0.29235 0.51502 0.29993 0.50825 0.28892 0.50895 0.26667 0.50851 0.25848 0.49944 0.22664 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 C C C C C C C C C H H H H H H H H H H H H H H H H -0.255056 -0.276945 0.100225 -0.236050 -0.398084 -0.485423 -0.693779 -0.224339 -0.672112 0.208093 -0.506330 0.153855 0.173328 0.219108 0.232589 0.224998 0.222509 0.227099 0.245533 0.205119 0.224980 0.191482 0.185049 0.202833 0.224382 0.233013 0.273923 0.00000 8.32110341e-01 -2.91296980e-01 8.85322804e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1150 -0.7404 2.2503 3.1757 -61.7199 -67.8516 -68.3773 -0.5386 4.2093 0.0663 4.2630 -1.8687 -2.3944 -0.5386 4.2093 0.0663 -19.0059 -1.5357 4.6937 2.5464 7.0910 -5.2368 -9.0660 0.4475 1.7777 -0.3291 -3394.4694 -695.2115 -155.4957 -110.7024 155.9671 -40.1380 17.1883 11.4608 11.0571 -781.1948 -691.2842 -145.4318 -1.3353 4.4759 -13.6212 0 -502.2463447 6.708E-9 5.266E-6 3.1694643,-1.389307,-1.7801573,-0.4004677,3.1294932,0.0493028 C01 [X(C9H16O2)] 0.8321103 -0.291297 0.8853228 @ 0.000006938 -0.000012241 0.000007828 0.000010595 -0.000006139 0.000002654 -0.000017462 0.000010355 -0.000003577 0.000008187 0.000013243 -0.000012199 -0.000007596 -0.000011218 0.000003157 0.000010396 0.000007213 -0.000000869 -0.000004956 0.000001460 -0.000001128 -0.000016151 0.000000976 -0.000009298 0.000005448 0.000002841 -0.000002453 0.000001754 -0.000003544 -0.000001137 -0.000003963 -0.000002293 -0.000001917 0.000002508 -0.000000641 0.000005992 0.000000658 -0.000002933 0.000002706 0.000003399 -0.000001499 0.000002839 -0.000000711 -0.000000950 -0.000000955 0.000000818 0.000002735 -0.000000255 -0.000001095 -0.000001049 0.000001108 -0.000001099 -0.000002467 0.000001868 -0.000001009 -0.000002015 -0.000001330 -0.000000031 0.000000878 -0.000000135 0.000000001 0.000001189 -0.000000719 0.000001645 0.000005100 0.000000077 -0.000000197 0.000003572 0.000004742 0.000000538 0.000000397 0.000002708 -0.000000150 -0.000000137 -0.000000682 0.000002198 -0.000001403 0.000000967 -0.000000664 -0.000001430 0.000000010 140.0951 AuxInfo=1/0/N:11,9,7,10,8,6,5,4,3,2,1/CRV:1.2,4.2/rA:27OOCCCCCCCC2C2HHHHHHHHHHHHHHHH/rB:;s1s2;s1;s4;s5;s3;s2;s8;s6;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000108556 EM64L-G09RevD.01 3-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:11,9,7,10,8,6,5,4,3,2,1/CRV:1.2,4.2/rA:27OOCCCCCCCC2C2HHHHHHHHHHHHHHHH/rB:;s1s2;s1;s4;s5;s3;s2;s8;s6;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9636.inp" -scrdir="/scratch/" chk=000108556-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000108556 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 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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| 0.000111 0.000030 0.090580 0.028987 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.305927e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 591.8139612273 142 328 142 43 43 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 0 140.0951 AuxInfo=1/0/N:11,9,7,10,8,6,5,4,3,2,1/CRV:1.2,4.2/rA:27OOCCCCCCCC2C2HHHHHHHHHHHHHHHH/rB:;s1s2;s1;s4;s5;s3;s2;s8;s6;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.361271 0.000000 1.440485 1.478561 0.000000 1.474634 2.882094 2.441168 0.000000 2.416830 4.241830 3.742583 1.531232 0.000000 3.814968 5.265092 4.981876 2.546681 1.554468 0.000000 2.388866 2.484004 1.526253 3.748981 4.791098 6.198553 0.000000 3.640351 1.472006 2.472997 3.961012 5.438116 6.271376 3.298868 0.000000 4.711987 2.418139 3.778487 4.808973 6.173762 6.809866 4.586339 1.528848 0.000000 4.942315 6.585623 6.238707 3.867684 2.525548 1.473837 7.312860 7.679031 8.187800 0.000000 6.000783 7.732609 7.351451 5.037954 3.608887 2.707432 8.329914 8.873123 9.363331 1.233598 0.000000 2.107563 2.109806 1.120407 2.666736 4.066472 5.121157 2.208096 2.519153 3.966333 6.448816 7.600413 0.000000 2.124237 3.304520 2.703753 1.114707 2.192938 2.817701 4.067154 4.056495 5.036715 4.186442 5.374289 2.444027 0.000000 2.117148 2.525058 2.700696 1.107698 2.194244 2.814769 4.105229 3.511792 4.052180 4.190695 5.381852 3.006160 1.804158 0.000000 2.633545 4.329281 3.996075 2.161506 1.104494 2.190325 4.862514 5.665940 6.264212 2.785500 3.682965 4.578624 3.097700 2.529483 0.000000 2.645542 4.823084 4.003720 2.168829 1.104772 2.191219 4.837312 6.017537 6.935321 2.775133 3.667840 4.241138 2.530316 3.101468 1.777590 0.000000 4.122091 5.512621 5.130932 2.773459 2.190972 1.108994 6.419467 6.336431 6.968012 2.114114 3.244066 5.025292 2.583861 3.135916 3.103331 2.550307 0.000000 4.119528 5.099391 5.134389 2.777864 2.189423 1.108728 6.444243 6.020296 6.318920 2.114586 3.245003 5.325007 3.154552 2.588310 2.537685 3.102961 1.776467 0.000000 2.609424 2.728378 2.155160 4.022698 4.859770 6.324958 1.102411 3.769275 4.804681 7.328911 8.275952 3.107624 4.595388 4.284425 4.678449 4.967160 6.725044 6.518197 0.000000 3.358546 2.747871 2.174645 4.594953 5.774149 7.112943 1.104189 3.081558 4.362461 8.298740 9.352646 2.563679 4.794650 4.813572 5.877725 5.868544 7.267485 7.282748 1.795077 0.000000 2.663304 3.440062 2.174892 4.031033 4.888339 6.333694 1.103614 4.227452 5.600177 7.347574 8.300641 2.551156 4.216649 4.634795 5.050301 4.682154 6.482423 6.756546 1.795128 1.795916 0.000000 4.141254 2.130228 2.776002 4.745812 6.210799 7.177851 3.092840 1.111959 2.182541 8.562407 9.740533 2.798557 4.809893 4.455644 6.413548 6.665346 7.231451 7.015121 3.623710 2.517075 4.001290 0.000000 3.786233 2.125909 2.700473 3.837057 5.362551 6.036320 3.754737 1.113626 2.190504 7.492517 8.715504 2.284452 3.631508 3.472810 5.797237 5.895563 5.910810 5.831469 4.431687 3.597897 4.492417 1.799225 0.000000 5.669607 3.391550 4.627965 5.727311 7.136901 7.692044 5.368593 2.177868 1.105427 9.100587 10.293498 4.629250 5.809429 4.990591 7.301235 7.878173 7.749013 7.181528 5.685578 4.974738 6.345483 2.524630 2.538375 0.000000 4.689981 2.672106 4.043556 4.471978 5.731314 6.159028 5.099270 2.177479 1.103793 7.514699 8.679109 4.230778 4.731176 3.550434 5.826856 6.604194 6.336483 5.541864 5.274796 5.081527 6.072434 3.101973 2.537649 1.794078 0.000000 4.965947 2.665803 4.082282 5.256267 6.514686 7.264252 4.624295 2.174662 1.103413 8.564273 9.690215 4.517410 5.670247 4.501333 6.423749 7.282042 7.566305 6.760347 4.608070 4.377943 5.708012 2.529558 3.106038 1.793606 1.787353 0.000000 6.968741 8.749964 8.347453 6.077094 4.613544 3.781878 9.257521 9.920436 10.397591 2.308048 1.074453 8.621371 6.422794 6.431853 4.592133 4.575429 4.275800 4.276374 9.155079 10.301999 9.184107 10.776062 9.782575 11.339178 9.706795 10.689429 0.000000 C9H16O2 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 0 140.0951 AuxInfo=1/0/N:11,9,7,10,8,6,5,4,3,2,1/CRV:1.2,4.2/rA:27OOCCCCCCCC2C2HHHHHHHHHHHHHHHH/rB:;s1s2;s1;s4;s5;s3;s2;s8;s6;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0440493 0.3569889 0.3141885 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= 4851 NPrTT= 24150 LenC2= 4414 LenP2D= 14739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.03D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -502.007300036984 -502.082035381158 -0.074735344173 -502.232692505354 -0.150657124196 -502.241478410417 -0.008785905064 -502.245692990126 -0.004214579709 -502.246212382979 -0.000519392853 -502.246300371019 -0.000087988039 -502.246301819942 -0.000001448923 -502.246328045271 -0.000026225330 -502.246328037184 0.000000008087 -502.246328123517 -0.000000086333 -502.246328129740 -0.000000006222 -502.246328134261 -0.000000004522 -502.246328134840 -0.000000000578 -502.246328134836 0.000000000003 -502.246328135 15 4.996275437897e+02 -2.354590651302e+03 7.609028181505e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 939524096 MDV= 887896276 LenX= 887896276 LenY= 887875671 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= 10153 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016746. 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= 10153 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= 5.07D-15 1.19D-09 XBig12= 1.45D+02 6.09D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.07D-15 1.19D-09 XBig12= 8.94D+01 3.31D+00. 81 vectors produced by pass 2 Test12= 5.07D-15 1.19D-09 XBig12= 6.25D-01 1.14D-01. 81 vectors produced by pass 3 Test12= 5.07D-15 1.19D-09 XBig12= 1.23D-04 1.67D-03. 34 vectors produced by pass 4 Test12= 5.07D-15 1.19D-09 XBig12= 2.50D-08 2.58D-05. 3 vectors produced by pass 5 Test12= 5.07D-15 1.19D-09 XBig12= 1.89D-12 1.25D-07. 1 vectors produced by pass 6 Test12= 5.07D-15 1.19D-09 XBig12= 4.36D-16 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 362 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.478 -4.466 93.601 7.285 -1.952 78.754 206.853 -14.690 137.861 20.511 -5.075 131.260 (Enter /mnt/data/applications/G09/g09/l716.exe) PT836.800S Thu Aug 3 02:43:11 2017 -18.76388 -18.75828 -9.99369 -9.94675 -9.93992 -9.92528 -9.90972 -9.89879 -9.89549 -9.88862 -9.88514 -0.96011 -0.90562 -0.73607 -0.70014 -0.67328 -0.65672 -0.61567 -0.55997 -0.54040 -0.53120 -0.47450 -0.45427 -0.45108 -0.42888 -0.41980 -0.40970 -0.38433 -0.37463 -0.35878 -0.35170 -0.34526 -0.33106 -0.33103 -0.32054 -0.31190 -0.30187 -0.27158 -0.26653 -0.23114 -0.23066 -0.21761 -0.20579 0.01331 0.01705 0.05454 0.07147 0.08656 0.08982 0.09241 0.10622 0.10960 0.11978 0.12612 0.13358 0.13963 0.15476 0.16201 0.16660 0.16959 0.17935 0.18471 0.18785 0.19284 0.19471 0.20379 0.21167 0.21181 0.21947 0.22538 0.24158 0.26118 0.26898 0.27106 0.27626 0.28155 0.28863 0.29371 0.29937 0.30408 0.31800 0.33466 0.34370 0.37036 0.37212 0.38351 0.40211 0.42066 0.43716 0.45687 0.46747 0.46790 0.48991 0.49532 0.51392 0.54435 0.59172 0.67551 0.76489 0.78912 0.83738 0.84281 0.85673 0.86861 0.87569 0.91557 0.92674 0.94085 0.95197 0.96363 0.97399 0.98353 1.03132 1.05125 1.05665 1.06631 1.07718 1.08608 1.10441 1.11562 1.12638 1.16020 1.17852 1.23395 1.24097 1.27025 1.29402 1.31882 1.38969 1.69413 1.78593 22.38216 22.45058 22.51175 22.54205 22.61610 22.62459 22.63876 22.65778 22.76261 41.52333 41.56145 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 C C C C C C C C C H H H H H H H H H H H H H H H H -0.255020 -0.276925 0.100120 -0.236122 -0.398013 -0.485443 -0.693681 -0.224309 -0.672058 0.208091 -0.506341 0.153863 0.173337 0.219133 0.232572 0.224981 0.222516 0.227100 0.245519 0.205100 0.224966 0.191461 0.185039 0.202825 0.224365 0.233001 0.273924 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.255020 -0.276925 0.253983 0.156347 0.059540 -0.035828 -0.018096 0.152190 -0.011867 0.208091 -0.232417 0.00000 8.15268036e-01 -3.53985477e-01 8.78014254e-01 1.42478131e+02 -4.46601999e+00 9.36013561e+01 7.28452458e+00 -1.95178848e+00 7.87539669e+01 -5.9958 -0.0010 -0.0008 0.0004 0.7849 5.8851 22.7758 35.0218 55.8239 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 21.8762 34.9263 55.5317 69.6171 82.7978 89.5730 148.2825 165.0527 189.5927 220.4062 242.2358 264.2016 289.5525 326.5129 355.1912 449.7248 474.5713 522.9166 551.8825 636.3623 640.4853 754.9216 788.7248 817.9983 849.3351 856.9097 914.3377 939.8791 1001.0117 1036.1775 1042.8093 1064.8881 1077.4250 1087.9460 1106.0003 1119.6546 1135.4737 1148.9295 1164.8253 1252.1160 1256.6857 1259.1144 1274.5981 1317.1875 1324.0295 1340.1415 1377.0532 1384.2142 1394.1010 1400.4527 1457.1024 1459.5224 1461.9095 1465.5197 1475.6065 1479.4728 1491.0459 1493.4707 2142.3558 2861.5360 2918.2421 2921.7428 2968.3604 2970.6165 2994.5845 2999.8978 3013.3107 3015.3123 3020.0880 3085.5671 3092.1129 3097.3032 3101.8064 3114.4670 3428.0803 2.8473 3.0178 1.9070 2.3848 3.9680 2.3879 3.1253 3.7939 1.3223 1.8783 1.2217 3.2156 4.6355 3.0647 3.6156 3.5939 4.1407 3.2634 4.2033 1.2289 1.2243 1.1127 2.5885 1.1061 2.7115 1.2751 2.7996 4.1841 4.7735 3.7018 3.3902 2.2474 2.5041 1.5666 2.2671 2.5691 1.4649 2.2157 1.2075 1.1543 1.2750 1.2101 1.0734 1.2229 1.2034 1.4351 1.3400 1.2764 1.3475 1.3260 1.0449 1.0409 1.0828 1.0502 1.0805 1.0516 1.0852 1.0800 6.0482 1.0832 1.0625 1.0589 1.0583 1.1048 1.0359 1.0356 1.0903 1.0963 1.0678 1.1050 1.0992 1.0998 1.1009 1.1003 1.1586 0.0008 0.0022 0.0035 0.0068 0.0160 0.0113 0.0405 0.0609 0.0280 0.0538 0.0422 0.1322 0.2290 0.1925 0.2688 0.4283 0.5495 0.5257 0.7543 0.2932 0.2959 0.3736 0.9487 0.4361 1.1524 0.5516 1.3790 2.1777 2.8181 2.3417 2.1721 1.5015 1.7127 1.0925 1.6339 1.8976 1.1128 1.7232 0.9653 1.0662 1.1864 1.1303 1.0274 1.2501 1.2430 1.5185 1.4971 1.4409 1.5430 1.5322 1.3071 1.3064 1.3635 1.3289 1.3862 1.3562 1.4215 1.4193 16.3554 5.2261 5.3313 5.3256 5.4938 5.7442 5.4733 5.4911 5.8328 5.8726 5.7381 6.1987 6.1919 6.2162 6.2405 6.2883 8.0221 0.1633 1.2885 2.1602 0.0853 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