Gaussian 09 GINC-KIMIK2034 CBGUSER 000164634 EM64L-G09RevD.01 4-Sep-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 172.13849999999996 0 1 AuxInfo=1/0/N:8,6,7,9,12,4,5,3,13,11,14,2,10,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,9.2,10.3,11.3,12.3,13.3/rA:24OC3CC3C3C3C3C3C2C3C3C3C2C3HHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s6s7;s3;s1;s10;s11;s9s10;s1s12;s3;s3;s4;s5;s6;s7;s8;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16733.inp" -scrdir="/scratch/" chk=000164634.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 000164634 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 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 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 (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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 14 10 14 3 4 5 9 15 16 6 17 7 18 8 19 8 20 21 13 11 13 12 22 14 23 24 1.3501 1.3589 1.4916 1.3949 1.3948 1.474 1.0974 1.0974 1.3949 1.0869 1.3949 1.0868 1.3948 1.0861 1.3949 1.0862 1.086 1.2012 1.3627 1.4318 1.4153 1.0808 1.3754 1.0805 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 3 3 4 2 2 2 9 9 15 2 2 6 2 2 7 4 4 8 5 5 8 6 6 7 1 1 11 10 10 12 11 11 14 1 1 12 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 14 14 14 14 4 5 5 9 15 16 15 16 16 6 17 17 7 18 18 8 19 19 8 20 20 7 21 21 11 13 13 12 22 22 14 23 23 12 24 24 105.8946 120.0006 120.0009 119.9985 112.4896 109.8214 109.8202 109.5872 109.5867 105.2844 120.0023 120.7447 119.253 119.9989 120.7444 119.2566 119.9973 120.0043 119.9985 120.0051 120.0065 119.9884 119.998 119.9957 120.0063 111.8891 116.5794 131.5314 105.5283 127.1339 127.3378 106.1219 127.6064 126.2716 110.5661 115.6297 133.8042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 3 9 3 9 9 13 9 13 13 10 13 10 20 21 20 21 -1 -1 -2 -2 179.4055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.751 179.6141 179.9537 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 14 14 10 10 4 4 4 5 5 5 3 3 5 5 3 3 4 4 2 2 15 15 16 16 2 2 17 17 2 2 18 18 4 4 19 19 5 5 20 20 1 1 13 13 10 10 22 22 11 11 23 23 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 10 10 14 14 3 3 3 3 3 3 4 4 4 4 5 5 5 5 10 10 10 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 11 13 12 24 9 15 16 9 15 16 6 17 6 17 7 18 7 18 1 11 1 11 1 11 8 19 8 19 8 20 8 20 7 21 7 21 6 21 6 21 12 22 12 22 14 23 14 23 1 24 1 24 -0.0027 179.9643 0.0064 179.999 -90.0174 147.6449 32.3189 90.0006 -32.3371 -147.6631 -179.9765 0.1065 0.0056 -179.9115 179.9879 -0.1108 0.0059 179.9072 -82.4074 96.9931 39.9072 -140.6924 155.2835 -25.316 -0.0114 -179.9766 179.9069 -0.0583 -0.0114 179.9719 -179.9142 0.0691 0.0059 -179.9764 179.971 -0.0112 0.0056 179.9878 -179.9778 0.0044 -0.0018 179.9889 -179.9624 0.0283 0.0056 179.997 -179.9851 0.0064 -0.0075 -179.9983 -179.9991 0.0101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 144 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 4855 LenP2D= 16536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.04D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00005 0.00044 0.01278 0.01481 0.01921 0.02063 0.02124 0.02156 0.02159 0.02163 0.02197 0.02208 0.02258 0.02332 0.02371 0.02414 0.03677 0.04025 0.04209 0.05325 0.05539 0.07211 0.07577 0.11750 0.12515 0.13856 0.14391 0.15868 0.15956 0.16003 0.16029 0.16067 0.16085 0.16361 0.21193 0.21787 0.22000 0.22428 0.23984 0.24274 0.29062 0.31468 0.33789 0.33906 0.34662 0.35188 0.35255 0.35260 0.35274 0.35370 0.35552 0.35929 0.36097 0.36788 0.40426 0.42105 0.42302 0.43104 0.45364 0.46160 0.46651 0.47337 0.48009 0.51161 0.55322 1.04461 RFO step: Lambda=-4.06350757D-09. 1 2 3 0.01243143 0.00008733 0.00000000 0.00005902 0.00000080 0.00000080 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 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 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 2.70015 2.64864 2.90491 2.68044 2.67241 2.77596 2.09717 2.09675 2.66738 2.07478 2.67354 2.07027 2.67432 2.07095 2.67006 2.07102 2.07061 2.33768 2.63617 2.66683 2.72622 2.05597 2.61951 2.05651 2.05345 1.85818 2.06909 2.13703 2.07706 2.02748 1.89781 1.89827 1.89244 1.89613 1.84301 2.10616 2.08894 2.08809 2.10157 2.08245 2.09917 2.09568 2.09175 2.09576 2.10029 2.08827 2.09463 2.08562 2.09808 2.09948 1.89626 2.05581 2.33109 1.87856 2.18499 2.21964 1.86521 2.21352 2.20446 1.92657 2.01720 2.33941 3.16812 3.14387 3.13967 3.15451 0.00032 -3.13494 -0.00018 -3.14038 -3.11005 1.03359 -0.96523 0.03586 -2.10369 2.18068 -3.13742 0.00442 0.00000 -3.14134 3.13735 -0.00294 0.00009 -3.14020 -1.55894 1.60735 0.58732 -2.52958 2.57232 -0.54457 -0.00006 -3.14135 3.14128 -0.00002 -0.00013 -3.14094 3.14015 -0.00066 0.00003 -3.14159 3.14132 -0.00030 0.00007 -3.14150 3.14087 -0.00069 -0.00033 -3.14099 3.13352 -0.00714 0.00021 3.14138 3.14085 -0.00116 -0.00001 3.13982 -3.14119 -0.00135 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00005 0.00000 0.00002 -0.00004 -0.00002 -0.00003 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00015 0.00015 0.00000 0.00011 -0.00002 -0.00009 0.00038 -0.00038 0.00000 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00006 -0.00006 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00006 0.00043 -0.00008 0.00006 0.00038 0.00003 0.00030 0.00002 0.00006 -0.00825 -0.00881 -0.00875 -0.00894 -0.00950 -0.00944 -0.00085 -0.00089 -0.00018 -0.00022 0.00085 0.00106 0.00015 0.00036 0.02162 0.02228 0.02192 0.02257 0.02178 0.02243 0.00010 -0.00003 0.00014 0.00001 -0.00005 0.00007 -0.00026 -0.00015 0.00001 -0.00009 0.00014 0.00003 -0.00003 0.00007 -0.00015 -0.00005 -0.00006 -0.00004 -0.00040 -0.00037 0.00008 -0.00001 0.00005 -0.00004 -0.00006 -0.00011 0.00002 -0.00003 0.00004 -0.00005 0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00003 -0.00005 0.00002 -0.00004 0.00004 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00004 0.00003 -0.00001 0.00002 0.00000 0.00002 0.00002 -0.00004 0.00001 0.00002 -0.00003 0.00011 -0.00002 0.00003 0.00000 0.00002 -0.00004 -0.00009 -0.00013 -0.00023 -0.00028 -0.00031 -0.00019 -0.00022 -0.00001 -0.00004 0.00019 0.00021 0.00000 0.00002 0.00151 0.00161 0.00156 0.00167 0.00159 0.00170 -0.00004 -0.00002 -0.00001 0.00001 0.00005 0.00000 0.00003 -0.00002 0.00010 0.00001 0.00008 -0.00001 -0.00010 -0.00002 -0.00005 0.00003 0.00003 -0.00005 -0.00003 -0.00012 -0.00003 0.00003 0.00006 0.00012 0.00002 0.00000 -0.00005 -0.00006 -0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00001 -0.00005 0.00003 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00013 0.00013 0.00001 0.00011 0.00001 -0.00014 0.00040 -0.00042 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00044 -0.00007 0.00003 0.00048 0.00001 0.00033 0.00002 0.00008 -0.00829 -0.00890 -0.00887 -0.00917 -0.00978 -0.00975 -0.00103 -0.00111 -0.00018 -0.00026 0.00104 0.00127 0.00015 0.00039 0.02313 0.02389 0.02348 0.02424 0.02337 0.02413 0.00005 -0.00005 0.00013 0.00002 0.00001 0.00007 -0.00023 -0.00016 0.00011 -0.00008 0.00021 0.00002 -0.00014 0.00005 -0.00020 -0.00001 -0.00003 -0.00009 -0.00043 -0.00048 0.00005 0.00002 0.00010 0.00008 -0.00004 -0.00011 -0.00002 -0.00009 2.70014 2.64864 2.90493 2.68044 2.67238 2.77594 2.09712 2.09678 2.66737 2.07479 2.67355 2.07027 2.67432 2.07095 2.67005 2.07101 2.07061 2.33768 2.63616 2.66683 2.72623 2.05597 2.61950 2.05650 2.05345 1.85819 2.06896 2.13715 2.07707 2.02759 1.89781 1.89814 1.89284 1.89572 1.84304 2.10616 2.08895 2.08808 2.10156 2.08246 2.09917 2.09567 2.09174 2.09577 2.10030 2.08826 2.09463 2.08561 2.09809 2.09948 1.89626 2.05580 2.33111 1.87856 2.18501 2.21961 1.86521 2.21353 2.20445 1.92656 2.01719 2.33943 3.16856 3.14380 3.13970 3.15499 0.00032 -3.13461 -0.00016 -3.14030 -3.11834 1.02469 -0.97410 0.02669 -2.11347 2.17093 -3.13846 0.00331 -0.00018 3.14159 3.13839 -0.00167 0.00025 -3.13981 -1.53581 1.63124 0.61080 -2.50534 2.59568 -0.52045 -0.00001 -3.14141 3.14141 0.00001 -0.00012 -3.14086 3.13992 -0.00082 0.00013 3.14151 3.14153 -0.00028 -0.00007 -3.14145 3.14067 -0.00071 -0.00036 -3.14108 3.13310 -0.00763 0.00026 3.14141 3.14096 -0.00108 -0.00006 3.13971 -3.14121 -0.00144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.050671 0.012430 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -1.139673e-07 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 14 10 14 3 4 5 9 15 16 6 17 7 18 8 19 8 20 21 13 11 13 12 22 14 23 24 1.4289 1.4016 1.5372 1.4184 1.4142 1.469 1.1098 1.1096 1.4115 1.0979 1.4148 1.0955 1.4152 1.0959 1.4129 1.0959 1.0957 1.237 1.395 1.4112 1.4427 1.088 1.3862 1.0883 1.0866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 3 3 4 2 2 2 9 9 15 2 2 6 2 2 7 4 4 8 5 5 8 6 6 7 1 1 11 10 10 12 11 11 14 1 1 12 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 14 14 14 14 4 5 5 9 15 16 15 16 16 6 17 17 7 18 18 8 19 19 8 20 20 7 21 21 11 13 13 12 22 22 14 23 23 12 24 24 106.4661 118.55 122.4426 119.0069 116.1659 108.7363 108.7631 108.4287 108.6405 105.5965 120.6738 119.6876 119.6386 120.4111 119.3154 120.2735 120.0735 119.8483 120.0782 120.3376 119.6491 120.0133 119.4971 120.2114 120.2916 108.6477 117.7893 133.5616 107.6333 125.1908 127.1759 106.8684 126.8256 126.306 110.3845 115.5769 134.0386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 3 9 3 9 13 9 13 10 13 20 21 20 -1 -1 -2 181.5199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.1305 179.8899 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 14 14 10 10 4 4 4 5 5 5 3 3 5 5 3 3 4 4 2 2 15 15 16 16 2 2 17 17 2 2 18 18 4 4 19 19 5 5 20 20 1 1 13 13 10 10 22 22 11 11 23 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 10 10 14 14 3 3 3 3 3 3 4 4 4 4 5 5 5 5 10 10 10 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 11 13 12 24 9 15 16 9 15 16 6 17 6 17 7 18 7 18 1 11 1 11 1 11 8 19 8 19 8 20 8 20 7 21 7 21 6 21 6 21 12 22 12 22 14 23 14 23 1 24 1 0.0181 -179.6186 -0.0105 -179.9304 -178.1928 59.2202 -55.3033 2.0545 -120.5325 124.944 -179.7612 0.2533 0.0001 180.0147 179.7569 -0.1684 0.0053 -179.92 -89.3209 92.0942 33.6507 -144.9341 147.383 -31.2018 -0.0035 -179.9864 179.9819 -0.0009 -0.0074 -179.9624 179.9172 -0.0378 0.0015 180.0 179.9843 -0.0172 0.0039 -179.9946 179.9587 -0.0398 -0.0187 -179.9656 179.5377 -0.4092 0.0121 179.9881 179.9577 -0.0664 -0.0008 179.8987 -179.977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 172.13849999999996 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 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 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 1.13230 0.85929 0.95990 0.86385 1.09394 1.14873 1.22206 0.21480 0.29822 0.37723 1.17436 0.81397 0.76000 0.34100 0.83509 0.87938 0.89273 0.02871 -0.10445 -0.13232 1.17414 0.81418 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2.818229 1.414775 2.442999 0.000000 7.966336 2.844299 4.380877 2.448908 2.453025 1.415189 1.412936 0.000000 3.543528 2.551947 1.468973 3.843246 2.946623 5.010790 4.361303 5.224018 0.000000 1.428857 5.009447 4.116853 6.392353 4.852326 7.411110 6.132414 7.304568 2.648246 0.000000 2.293981 6.037418 5.181409 7.408364 5.804556 8.389210 7.013302 8.221423 3.751283 1.395002 0.000000 2.288989 7.228474 6.387858 8.625651 6.900283 9.576198 8.056877 9.328567 4.922501 2.290536 1.442654 0.000000 2.431749 3.666435 2.705783 5.020776 3.724529 6.105893 5.093710 6.140784 1.237048 1.411224 2.578939 3.689623 0.000000 1.401600 7.063596 6.233045 8.456271 6.737126 9.402758 7.892394 9.157754 4.789674 2.267472 2.272297 1.386185 3.590552 0.000000 5.164408 2.165773 1.109777 2.815987 3.292136 4.152321 4.489683 4.839378 2.102427 4.579726 5.767920 6.853119 3.227830 6.516992 0.000000 5.586694 2.165954 1.109550 2.789464 3.316849 4.135924 4.509241 4.842150 2.104973 4.585395 5.456798 6.763262 3.229394 6.788205 1.767720 0.000000 7.594663 2.181738 2.725863 1.097928 3.436624 2.174998 3.916149 3.441343 4.177673 6.818513 7.840470 9.081837 5.410172 8.915161 2.737238 2.686264 0.000000 4.627378 2.171917 2.796218 3.432549 1.095541 3.919898 2.182782 3.446177 2.567290 3.956417 4.872907 5.898557 3.011892 5.742676 3.553559 3.593283 4.340304 0.000000 9.169430 3.449126 4.716745 2.175585 3.920246 1.095901 3.438100 2.181360 5.978466 8.447548 9.427265 10.633501 7.115200 10.457873 4.896851 4.870917 2.499913 5.015778 0.000000 6.916573 3.444061 4.761652 3.914148 2.176392 3.438053 1.095934 2.178662 4.991301 6.367841 7.153326 8.087454 5.518865 7.930270 5.400603 5.428767 5.012073 2.509219 4.346844 0.000000 8.906798 3.940019 5.476537 3.442608 3.446758 2.182639 2.181468 1.095721 6.293636 8.279832 9.159619 10.233546 7.167347 10.062765 5.912083 5.915218 4.346508 4.352883 2.515792 2.513808 0.000000 3.343021 6.118625 5.298426 7.430014 5.925348 8.394514 7.097272 8.253054 3.987942 2.208858 1.087975 2.271961 2.997506 3.327564 6.018797 5.381031 7.839344 5.067518 9.404576 7.259106 9.178269 0.000000 3.338223 8.222070 7.397461 9.616004 7.853945 10.544081 8.966138 10.256899 5.941346 3.343706 2.268828 1.088256 4.719943 2.211831 7.898443 7.709080 10.077780 6.838774 11.603512 8.936928 11.135361 2.752361 0.000000 2.111948 7.853873 7.053473 9.230387 7.494008 10.147575 8.598288 9.869183 5.651579 3.271605 3.350763 2.279576 4.505057 1.086641 7.230174 7.679518 9.694166 6.502108 11.198214 8.586250 10.745588 4.389574 2.787557 0.000000 2.2253854 0.2393463 0.2274818 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= 155 155 155 155 155 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 4797 LenP2D= 16307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.00D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -575.529052831836 -575.596176799703 -0.067123967867 -575.690990107867 -0.094813308165 -575.426347181015 0.264642926852 -575.700796590335 -0.274449409320 -575.730118248731 -0.029321658395 -575.730657327515 -0.000539078784 -575.730680476682 -0.000023149167 -575.730683853544 -0.000003376862 -575.730683227878 0.000000625665 -575.730683327105 -0.000000099227 -575.730683360855 -0.000000033750 -575.730683421289 -0.000000060435 -575.730683425447 -0.000000004157 -575.730683425602 -0.000000000156 -575.730683425595 0.000000000007 -575.730683425616 -0.000000000020 -575.730683426 17 5.737341298744e+02 -2.793424481628e+03 9.169563809567e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.64411395e-02 2.04244781e-01 -2.19367483e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.003510594 -0.027168796 0.026955487 0.000477164 0.002481541 0.002129141 0.014862369 0.007591792 0.006017032 -0.001026377 0.005426620 -0.007989668 -0.000714590 -0.007080680 0.006904420 -0.003673676 0.003336462 -0.010175848 -0.003535692 -0.009655711 0.005020221 -0.009493102 -0.007394497 -0.006103509 -0.061905918 0.022545461 0.020710038 -0.068674689 0.037368538 0.006359131 0.006644216 0.016488428 -0.018898260 0.019637297 -0.005757519 -0.006307071 0.070749707 -0.020908502 -0.023003653 0.034113470 -0.021084335 -0.000873773 0.001659206 -0.001190590 0.006800394 0.001555478 0.006442617 -0.002353335 0.003428428 0.005813828 -0.001400327 0.003696514 -0.000264172 0.005771938 -0.002644383 0.001925794 -0.005892158 -0.002327648 -0.005461059 0.002946245 -0.004903250 -0.003670380 -0.002957624 -0.002187783 0.003067829 -0.001522701 0.004253350 0.000086284 -0.002645257 0.003520506 -0.002938955 0.000509137 0.070749707 0.017663794 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -575.745595941290 -575.746515188952 -0.000919247662 -575.746516663493 -0.000001474542 -575.746515941105 0.000000722388 -575.746518651425 -0.000002710319 -575.746531046970 -0.000012395545 -575.746531158664 -0.000000111694 -575.746531079661 0.000000079003 -575.746531222919 -0.000000143259 -575.746531226471 -0.000000003552 -575.746531226656 -0.000000000185 -575.746531226701 -0.000000000045 -575.746531226699 0.000000000002 -575.746531227 13 5.727366863411e+02 -2.764157126545e+03 9.029403267942e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.829868 -9.975770 -9.958350 -9.934412 -9.921460 -9.921131 -9.915551 -9.915490 -9.914702 -9.907414 -9.906300 -9.905689 -9.905112 -9.902257 -1.015599 -0.780922 -0.738626 -0.730884 -0.709478 -0.674268 -0.665591 -0.629219 -0.555823 -0.545632 -0.542855 -0.529129 -0.490855 -0.464505 -0.438396 -0.420899 -0.409109 -0.405357 -0.395546 -0.382551 -0.377714 -0.374671 -0.369201 -0.365824 -0.323022 -0.318277 -0.307422 -0.299874 -0.275210 -0.252007 -0.245723 -0.225470 -0.218012 -0.194472 -0.060423 -0.040742 -0.035169 -0.007501 0.005114 0.076022 0.088710 0.090967 0.094470 0.103509 0.113005 0.122033 0.129819 0.133835 0.140221 0.144818 0.151647 0.155983 0.169707 0.180061 0.187711 0.204160 0.210315 0.217035 0.230317 0.237958 0.246363 0.263263 0.266602 0.277108 0.284832 0.288181 0.295913 0.315828 0.318152 0.329518 0.332295 0.346570 0.347669 0.353246 0.358138 0.360232 0.368986 0.380665 0.382456 0.397465 0.401862 0.402391 0.410180 0.417736 0.429395 0.433811 0.445333 0.463101 0.474160 0.478922 0.503252 0.508115 0.517544 0.552713 0.577186 0.591919 0.604664 0.626358 0.631069 0.637681 0.655615 0.671284 0.712828 0.722506 0.736669 0.763389 0.780305 0.822532 0.869064 0.886390 0.902003 0.912939 0.924935 0.929709 0.954677 0.974959 1.014469 1.019802 1.047778 1.074612 1.111787 1.124285 1.132348 1.166231 1.190228 1.240551 1.266363 1.315242 1.358602 1.407319 1.477133 1.727637 22.269726 22.385883 22.412533 22.524557 22.548830 22.555269 22.600894 22.642245 22.673214 22.682099 22.713050 22.776395 22.845030 41.504881 29.115853 15.956234 15.956595 15.956572 15.955988 15.950893 15.954943 15.952917 15.955702 15.955913 15.954988 15.955946 15.956287 15.954659 2.487234 1.479614 1.789825 1.635138 1.678020 1.609313 1.758505 1.678519 1.566276 1.547790 1.581616 1.517785 1.383612 1.015745 1.414470 1.543395 1.347851 0.943190 1.497104 1.403354 1.369233 1.227148 1.262577 1.352875 2.270207 0.993559 1.408329 1.368081 1.315257 1.515394 1.238974 1.134693 1.185217 1.314954 1.729582 1.347561 1.414238 1.698302 1.526386 1.533827 1.397526 1.500374 1.634680 1.295539 1.206274 1.429290 1.314524 1.162743 1.255779 1.643242 1.232655 1.488958 1.609904 1.143312 1.211665 1.166741 1.433575 0.979991 1.353043 1.105364 1.498422 1.198415 1.269343 1.662355 1.434211 1.369107 1.645264 1.715137 1.280115 1.661015 1.420947 1.661296 1.774073 1.953524 1.420529 2.012847 1.669605 1.430452 1.519718 1.874120 1.628767 1.561599 1.770236 1.818153 1.761079 2.089364 2.313798 1.730234 1.771170 1.586014 1.394676 1.705686 2.016651 2.426823 2.086450 2.127267 2.035783 3.371576 2.979918 2.075425 2.029504 1.972599 2.645799 2.174560 2.680654 2.210673 2.450214 2.627516 2.819899 2.889660 3.037119 3.070683 2.888325 3.134759 2.981519 3.188876 2.940215 2.938772 3.049645 2.589202 2.865738 2.677953 2.962097 2.917001 2.770902 2.904193 2.901562 2.716691 2.785170 2.873183 2.887436 5.357533 57.400906 57.396589 57.395888 57.403812 57.404911 57.406425 57.400030 57.392868 57.379427 57.395409 57.384416 57.380982 57.441092 105.844172 5.727366863411D+02 PT3784.800S Mon Sep 4 15:31:31 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 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1.13244 0.85921 0.96282 0.89509 1.06682 1.17042 1.16785 0.23783 0.39511 0.33444 1.17443 0.81400 0.75725 0.39636 0.89322 0.90470 0.77175 -0.16329 -0.18359 0.19737 1.17420 0.81419 0.72437 0.69120 0.85085 0.91272 0.94707 0.08529 0.17050 0.21236 1.17438 0.81409 0.74983 0.55174 0.91253 0.92861 0.77497 0.02030 0.19923 0.25122 1.17439 0.81402 0.75175 0.56784 0.94541 0.90514 0.76181 0.16163 0.07346 0.23565 1.17442 0.81415 0.75538 0.52212 0.93354 0.91082 0.75810 0.13755 -0.00974 0.23634 1.17442 0.81414 0.75599 0.52102 0.91221 0.93294 0.75639 -0.03853 0.15521 0.24502 1.17442 0.81417 0.75518 0.52996 0.92743 0.91290 0.76280 0.08148 0.04041 0.24136 1.17451 0.81386 0.75327 0.31475 0.93329 0.83413 0.76423 -0.00579 0.14400 0.18862 1.17436 0.81403 0.76659 0.34291 0.91090 0.86969 0.78151 -0.02278 0.17117 -0.03290 1.17435 0.81416 0.75036 0.53704 0.86870 0.81986 0.93749 0.05027 0.22514 0.20119 1.17437 0.81426 0.75480 0.48238 0.91427 0.82092 0.89327 0.15883 0.22228 0.02548 1.17436 0.81379 0.74497 0.30606 0.92929 0.83229 0.84074 0.06625 0.18668 0.21857 1.17447 0.81418 0.77478 0.46000 0.74362 0.84310 0.95305 0.07855 0.21047 0.12036 0.50314 0.24094 0.50379 0.24239 0.51652 0.25519 0.51322 0.23694 0.51630 0.25758 0.51601 0.25761 0.51595 0.25569 0.51046 0.22214 0.51015 0.23568 0.51010 0.22827 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 O C C C C C C C C C C C C C H H H H H H H H H H -0.222028 0.437805 -0.582748 -0.376906 -0.391096 -0.232689 -0.228803 -0.240130 0.085139 0.224525 -0.378558 -0.260865 -0.112982 -0.172571 0.255924 0.253817 0.228285 0.249835 0.226117 0.226387 0.228357 0.267392 0.254170 0.261626 0.00000 4.37487549e-02 1.47002928e-01 -3.32246378e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1112 0.3736 -0.8445 0.9301 -63.5643 -74.7347 -82.6388 -6.1518 -2.0988 0.5902 10.0816 -1.0888 -8.9928 -6.1518 -2.0988 0.5902 41.2254 0.8565 -1.5492 -19.3497 -30.0671 -6.5989 25.2874 -0.8721 1.2988 -13.2182 -4695.5564 -536.9741 -254.6889 -29.5949 -88.4503 151.7288 -10.9795 -146.8501 -24.5475 -954.0946 -951.0611 -136.1881 -17.9217 -23.5475 34.4469 0 -575.7465312 6.124E-9 4.468E-6 7.4954434,-0.8094889,-6.6859545,-4.5737342,-1.5604306,0.4388346 C01 [X(C13H10O1)] 0.0437488 0.1470029 -0.3322464 @ 0.000010927 -0.000012551 -0.000006385 -0.000001795 -0.000009946 -0.000001707 0.000006295 0.000006218 0.000005560 0.000002609 0.000000276 0.000003865 -0.000002066 -0.000001145 -0.000004130 0.000001647 0.000002444 0.000006410 -0.000002587 0.000003256 -0.000001555 -0.000002163 0.000006605 -0.000003353 -0.000001022 0.000003157 0.000001927 -0.000003792 -0.000004015 0.000006181 0.000005566 0.000001870 -0.000004406 -0.000001376 -0.000003071 -0.000005237 0.000003899 0.000001749 -0.000001941 -0.000013907 0.000000257 0.000004438 0.000002050 -0.000002867 0.000003006 0.000001571 -0.000001560 0.000004218 0.000001582 0.000003966 0.000005891 -0.000002796 0.000003515 -0.000002069 0.000001733 0.000003661 0.000002149 -0.000001869 0.000003355 -0.000004100 -0.000001409 0.000004843 -0.000002064 -0.000002916 -0.000001543 0.000001295 -0.000000572 -0.000000776 -0.000001541 0.000000392 -0.000007699 -0.000006452 172.13849999999996 AuxInfo=1/0/N:8,6,7,9,12,4,5,3,13,11,14,2,10,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,9.2,10.3,11.3,12.3,13.3/rA:24OC3CC3C3C3C3C3C2C3C3C3C2C3HHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s6s7;s3;s1;s10;s11;s9s10;s1s12;s3;s3;s4;s5;s6;s7;s8;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000164634 EM64L-G09RevD.01 4-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C13H10O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:8,6,7,9,12,4,5,3,13,11,14,2,10,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,9.2,10.3,11.3,12.3,13.3/rA:24OC3CC3C3C3C3C3C2C3C3C3C2C3HHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s6s7;s3;s1;s10;s11;s9s10;s1s12;s3;s3;s4;s5;s6;s7;s8;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19019.inp" -scrdir="/scratch/" chk=000164634-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 000164634 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 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 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 (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| 0.000127 0.000031 0.096753 0.035346 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.101393e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 712.7335750348 160 376 160 48 48 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 24 24 24 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 0 172.13849999999996 AuxInfo=1/0/N:8,6,7,9,12,4,5,3,13,11,14,2,10,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,9.2,10.3,11.3,12.3,13.3/rA:24OC3CC3C3C3C3C3C2C3C3C3C2C3HHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s6s7;s3;s1;s10;s11;s9s10;s1s12;s3;s3;s4;s5;s6;s7;s8;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.784397 0.000000 4.942339 1.537210 0.000000 7.154869 1.418426 2.541476 0.000000 5.552146 1.414178 2.587527 2.440742 0.000000 8.131507 2.459084 3.851086 1.411519 2.824361 0.000000 6.764177 2.455004 3.881918 2.818229 1.414775 2.443000 0.000000 7.966336 2.844299 4.380876 2.448908 2.453025 1.415189 1.412937 0.000000 3.543529 2.551947 1.468973 3.843246 2.946623 5.010791 4.361303 5.224018 0.000000 1.428858 5.009447 4.116853 6.392353 4.852326 7.411110 6.132413 7.304568 2.648246 0.000000 2.293981 6.037418 5.181408 7.408363 5.804556 8.389210 7.013302 8.221422 3.751282 1.395002 0.000000 2.288989 7.228474 6.387858 8.625651 6.900283 9.576198 8.056877 9.328567 4.922500 2.290536 1.442655 0.000000 2.431749 3.666436 2.705784 5.020776 3.724529 6.105894 5.093710 6.140784 1.237048 1.411224 2.578938 3.689622 0.000000 1.401600 7.063596 6.233045 8.456271 6.737126 9.402758 7.892393 9.157754 4.789674 2.267472 2.272298 1.386186 3.590552 0.000000 5.164409 2.165774 1.109777 2.815986 3.292136 4.152321 4.489684 4.839378 2.102428 4.579726 5.767920 6.853120 3.227830 6.516992 0.000000 5.586695 2.165955 1.109551 2.789464 3.316849 4.135924 4.509241 4.842150 2.104973 4.585394 5.456797 6.763262 3.229395 6.788205 1.767721 0.000000 7.594663 2.181738 2.725863 1.097928 3.436624 2.174998 3.916149 3.441343 4.177673 6.818513 7.840470 9.081837 5.410172 8.915161 2.737237 2.686264 0.000000 4.627378 2.171918 2.796218 3.432549 1.095542 3.919899 2.182782 3.446177 2.567290 3.956416 4.872907 5.898556 3.011892 5.742676 3.553560 3.593283 4.340304 0.000000 9.169430 3.449126 4.716745 2.175586 3.920246 1.095902 3.438101 2.181360 5.978467 8.447548 9.427265 10.633501 7.115201 10.457873 4.896851 4.870917 2.499913 5.015779 0.000000 6.916574 3.444060 4.761651 3.914148 2.176392 3.438052 1.095933 2.178662 4.991301 6.367841 7.153326 8.087454 5.518865 7.930270 5.400603 5.428767 5.012072 2.509219 4.346843 0.000000 8.906798 3.940019 5.476537 3.442609 3.446758 2.182638 2.181469 1.095721 6.293636 8.279831 9.159619 10.233546 7.167348 10.062765 5.912083 5.915218 4.346507 4.352884 2.515792 2.513808 0.000000 3.343021 6.118625 5.298426 7.430014 5.925348 8.394514 7.097271 8.253054 3.987941 2.208857 1.087974 2.271961 2.997506 3.327563 6.018797 5.381031 7.839344 5.067518 9.404576 7.259106 9.178270 0.000000 3.338223 8.222070 7.397461 9.616004 7.853945 10.544081 8.966138 10.256899 5.941346 3.343707 2.268829 1.088256 4.719943 2.211832 7.898444 7.709080 10.077781 6.838774 11.603513 8.936929 11.135361 2.752362 0.000000 2.111948 7.853873 7.053473 9.230387 7.494008 10.147575 8.598287 9.869183 5.651579 3.271605 3.350763 2.279575 4.505056 1.086640 7.230174 7.679518 9.694166 6.502107 11.198214 8.586250 10.745588 4.389573 2.787557 0.000000 C13H10O 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 0 172.13849999999996 AuxInfo=1/0/N:8,6,7,9,12,4,5,3,13,11,14,2,10,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,9.2,10.3,11.3,12.3,13.3/rA:24OC3CC3C3C3C3C3C2C3C3C3C2C3HHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s6s7;s3;s1;s10;s11;s9s10;s1s12;s3;s3;s4;s5;s6;s7;s8;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.2253854 0.2393463 0.2274818 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= 5460 NPrTT= 28290 LenC2= 4797 LenP2D= 16307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.00D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -575.568070659661 -575.623755149822 -0.055684490161 -575.703169426975 -0.079414277153 -575.386583784901 0.316585642074 -575.709275938769 -0.322692153869 -575.746046365391 -0.036770426622 -575.746433289141 -0.000386923749 -575.746462346390 -0.000029057249 -575.746471253878 -0.000008907488 -575.746505002087 -0.000033748209 -575.746504194119 0.000000807968 -575.746505219523 -0.000001025403 -575.746505208821 0.000000010702 -575.746505232385 -0.000000023564 -575.746505234972 -0.000000002587 -575.746505235159 -0.000000000187 -575.746505235157 0.000000000003 -575.746505235 17 5.727368177346e+02 -2.764157389310e+03 9.029404913053e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047450. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.17D-15 1.33D-09 XBig12= 5.23D+02 1.62D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.17D-15 1.33D-09 XBig12= 1.67D+02 3.52D+00. 72 vectors produced by pass 2 Test12= 7.17D-15 1.33D-09 XBig12= 1.16D+00 1.28D-01. 72 vectors produced by pass 3 Test12= 7.17D-15 1.33D-09 XBig12= 5.20D-04 2.30D-03. 55 vectors produced by pass 4 Test12= 7.17D-15 1.33D-09 XBig12= 8.44D-08 3.07D-05. 8 vectors produced by pass 5 Test12= 7.17D-15 1.33D-09 XBig12= 3.65D-12 1.73D-07. 3 vectors produced by pass 6 Test12= 7.17D-15 1.33D-09 XBig12= 9.17D-16 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 354 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.880 21.802 116.038 2.828 0.212 84.260 422.688 70.016 229.459 8.875 1.582 158.355 (Enter /mnt/data/applications/G09/g09/l716.exe) PT858.600S Mon Sep 4 15:35:20 2017 -18.82987 -9.97577 -9.95834 -9.93441 -9.92146 -9.92113 -9.91555 -9.91548 -9.91470 -9.90741 -9.90630 -9.90569 -9.90511 -9.90225 -1.01560 -0.78091 -0.73862 -0.73088 -0.70948 -0.67427 -0.66559 -0.62922 -0.55582 -0.54563 -0.54285 -0.52913 -0.49085 -0.46450 -0.43839 -0.42090 -0.40911 -0.40536 -0.39555 -0.38255 -0.37771 -0.37467 -0.36920 -0.36582 -0.32302 -0.31827 -0.30742 -0.29987 -0.27521 -0.25201 -0.24572 -0.22547 -0.21801 -0.19447 -0.06042 -0.04075 -0.03517 -0.00750 0.00512 0.07603 0.08871 0.09097 0.09447 0.10351 0.11301 0.12204 0.12982 0.13383 0.14023 0.14482 0.15165 0.15598 0.16971 0.18006 0.18771 0.20416 0.21032 0.21705 0.23032 0.23795 0.24637 0.26325 0.26660 0.27711 0.28483 0.28818 0.29591 0.31585 0.31815 0.32952 0.33231 0.34661 0.34766 0.35324 0.35813 0.36022 0.36899 0.38069 0.38245 0.39748 0.40190 0.40241 0.41018 0.41778 0.42939 0.43382 0.44535 0.46310 0.47415 0.47889 0.50327 0.50810 0.51755 0.55271 0.57719 0.59193 0.60470 0.62636 0.63107 0.63769 0.65562 0.67133 0.71283 0.72254 0.73669 0.76340 0.78032 0.82253 0.86909 0.88638 0.90200 0.91294 0.92494 0.92971 0.95467 0.97496 1.01448 1.01985 1.04777 1.07460 1.11181 1.12430 1.13236 1.16622 1.19024 1.24056 1.26635 1.31524 1.35862 1.40731 1.47713 1.72763 22.26973 22.38589 22.41254 22.52456 22.54883 22.55527 22.60090 22.64225 22.67322 22.68210 22.71305 22.77640 22.84503 41.50488 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 O C C C C C C C C C C C C C H H H H H H H H H H -0.222031 0.437832 -0.582776 -0.376958 -0.391108 -0.232663 -0.228828 -0.240163 0.085220 0.224495 -0.378531 -0.260853 -0.113049 -0.172564 0.255926 0.253829 0.228316 0.249855 0.226105 0.226416 0.228369 0.267374 0.254150 0.261638 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 O C C C C C C C C C C C C C -0.222031 0.437832 -0.073021 -0.148643 -0.141253 -0.006558 -0.002412 -0.011794 0.085220 0.224495 -0.111157 -0.006703 -0.113049 0.089073 0.00000 1.69082325e-02 -9.80513155e-02 3.52084414e-01 2.36879845e+02 2.18024053e+01 1.16037996e+02 2.82833887e+00 2.11696951e-01 8.42595179e+01 -11.8940 -9.7217 -2.0978 -0.0010 -0.0007 -0.0007 6.0760 19.2737 36.7601 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 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 -4.6800 17.9227 36.5906 89.9295 137.2497 186.5388 252.5404 293.1147 310.6033 403.8819 429.6571 458.4159 505.3127 525.5970 585.2806 612.3928 618.9770 647.9191 702.1331 733.2047 735.2787 780.3165 819.1787 855.8717 863.6027 870.2600 880.5919 886.8062 953.1265 959.0957 979.7740 990.7658 998.0872 1016.1377 1027.2544 1056.7882 1082.0070 1134.0161 1172.1518 1180.1275 1188.3406 1194.4022 1205.4257 1250.5589 1282.9362 1332.0290 1357.4942 1384.9840 1435.0665 1440.9469 1475.9445 1484.0760 1570.9985 1595.7215 1615.6338 2267.3882 2958.7236 3001.3299 3110.9857 3125.8819 3138.1378 3149.4127 3163.8202 3220.5898 3237.6780 3265.5183 4.4549 3.8045 5.4614 4.1175 5.9770 2.7287 5.0388 3.8207 7.3980 2.8251 8.7552 2.8696 7.5132 5.6494 3.0915 6.5152 6.6190 4.7072 2.4067 1.3254 1.2673 4.8862 1.3244 1.2497 4.8646 6.5213 1.3591 1.4757 1.7757 3.3558 1.3798 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