Gaussian 09 GINC-KIMIK2068 CBGUSER 000228708 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 254.9888699999999 0 1 AuxInfo=1/0/N:9,7,5,4,6,8,11,10,1,3,2/CRV:8.3,10.1/rA:26IOO1CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s7;s2s3;s1s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4958.inp" -scrdir="/scratch/" chk=000228708.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000228708 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 26 127 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 11 8 10 10 5 6 12 13 7 14 15 8 16 17 9 18 19 20 21 22 23 24 11 25 26 2.1347 1.464 1.3752 1.2064 1.5346 1.5324 1.108 1.1074 1.5351 1.1071 1.1075 1.5247 1.1089 1.1106 1.527 1.1078 1.1076 1.1047 1.1038 1.0958 1.0959 1.0961 1.4934 1.1065 1.1075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 8 5 5 5 6 6 12 4 4 4 7 7 14 4 4 4 8 8 16 5 5 5 9 9 18 2 2 2 6 6 20 7 7 7 22 22 23 2 2 3 1 1 1 10 10 25 2 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 10 10 10 11 11 11 11 11 11 10 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 6 20 21 20 21 21 22 23 24 23 24 24 3 11 11 10 25 26 25 26 26 117.8657 111.1678 109.7204 109.7785 109.9214 110.0728 106.0512 111.4452 110.017 109.9426 109.8192 109.7835 105.6726 111.0445 110.5987 110.3695 109.6649 109.5715 105.4399 111.6391 109.879 109.9223 109.6725 109.6934 105.8711 108.9433 100.8811 108.9332 113.4822 112.9081 110.9259 111.1865 111.6526 111.6176 107.4137 107.3849 107.3529 122.726 108.3612 128.8478 109.879 107.8025 107.4741 111.0016 112.2284 108.2901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 10 10 10 8 8 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 2 2 2 3 3 3 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 6 20 21 3 11 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 2 20 21 2 20 21 2 20 21 22 23 24 22 23 24 22 23 24 1 25 26 1 25 26 -79.5084 160.8238 44.0519 -5.4217 177.274 -179.9143 -57.8552 58.1232 58.2859 -179.655 -63.6766 -57.8841 64.1751 -179.8466 -179.47 58.5378 -57.7533 -57.7873 -179.7795 63.9294 58.6708 -63.3214 -179.6124 -179.9908 -58.0826 58.0444 57.8359 179.7441 -64.1289 -57.9364 63.9718 -179.9012 -169.4523 -57.9393 69.3859 -46.9178 64.5951 -168.0796 68.366 179.8789 -52.7958 179.9203 -60.1323 60.0332 57.8932 177.8406 -61.994 -57.9831 61.9643 -177.8703 -97.2777 143.5752 22.2406 85.6343 -33.5128 -154.8474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4560 NPrTT= 22206 LenC2= 4208 LenP2D= 14114. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 141 RedAO= T EigKep= 1.86D-03 NBF= 141 NBsUse= 141 1.00D-06 EigRej= -1.00D+00 NBFU= 141 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00257 0.00302 0.00310 0.00381 0.00416 0.00878 0.02875 0.03432 0.03494 0.03497 0.03665 0.04726 0.04778 0.04804 0.04819 0.05006 0.05108 0.05488 0.05558 0.05633 0.06328 0.07492 0.08138 0.08311 0.08379 0.08397 0.11652 0.12018 0.12149 0.12237 0.12256 0.13238 0.13900 0.15753 0.15911 0.15999 0.16025 0.16220 0.21875 0.21903 0.22020 0.22201 0.23006 0.23551 0.23791 0.25309 0.27592 0.28965 0.29078 0.29607 0.29950 0.30833 0.32547 0.32752 0.32812 0.32823 0.32843 0.32859 0.32868 0.32902 0.32921 0.33103 0.33159 0.33323 0.33820 0.34124 0.34174 0.35348 0.38301 0.49148 0.91068 RFO step: Lambda=-1.55461264D-08. 1 2 0.00085495 0.00000056 0.00000033 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 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 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 D53 D54 D55 D56 4.19066 2.83194 2.62842 2.36721 2.92079 2.92361 2.09719 2.09802 2.92090 2.09747 2.09701 2.89816 2.09199 2.09074 2.91765 2.09612 2.09627 2.08301 2.08858 2.08907 2.09088 2.09076 2.85972 2.07342 2.07411 2.03157 1.96478 1.90455 1.90620 1.91240 1.91407 1.85880 1.97447 1.90888 1.90748 1.90708 1.90690 1.85523 1.94531 1.91662 1.91250 1.90596 1.90738 1.87469 1.96975 1.90534 1.90608 1.91168 1.91229 1.85517 1.93608 1.80567 1.89380 1.95408 1.94263 1.92629 1.94599 1.93760 1.93700 1.88135 1.88116 1.87796 2.17217 1.92401 2.18677 1.93045 1.83168 1.83480 1.93192 1.95822 1.97007 -1.46889 2.71620 0.67023 -0.07053 3.09337 3.14146 -1.01170 1.01269 1.01428 -3.13888 -1.11449 -1.01125 1.11877 -3.14002 3.13935 1.02489 -1.03036 -1.02111 -3.13558 1.09236 1.01333 -1.10113 3.12681 -3.13754 -1.00738 1.01417 1.01462 -3.13841 -1.11685 -1.00844 1.12171 -3.13991 -3.07675 -1.06935 1.09590 -0.95609 1.05132 -3.06662 1.08998 3.09738 -1.02056 -3.14081 -1.04277 1.04499 1.01579 3.11382 -1.08160 -1.01283 1.08520 -3.11022 -1.54657 2.71403 0.49606 1.61755 -0.40503 -2.62300 0.00002 -0.00003 0.00003 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00002 -0.00001 0.00001 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 -0.00001 0.00000 0.00000 -0.00001 -0.00017 -0.00008 0.00014 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00004 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00004 -0.00004 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00006 -0.00003 0.00002 -0.00006 0.00006 0.00006 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00005 0.00003 -0.00009 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00007 -0.00004 0.00011 -0.00005 0.00005 0.00006 -0.00003 -0.00011 0.00009 -0.00016 -0.00008 -0.00009 -0.00012 -0.00025 0.00000 -0.00002 0.00000 -0.00005 -0.00006 -0.00004 -0.00006 -0.00008 -0.00005 0.00039 0.00052 0.00044 0.00041 0.00054 0.00046 0.00043 0.00055 0.00048 -0.00008 -0.00009 -0.00007 -0.00007 -0.00008 -0.00006 -0.00008 -0.00009 -0.00007 0.00064 0.00065 0.00057 0.00053 0.00054 0.00046 0.00061 0.00062 0.00054 0.00017 0.00017 0.00016 0.00019 0.00019 0.00018 0.00016 0.00016 0.00015 -0.00056 -0.00058 -0.00059 -0.00069 -0.00071 -0.00072 0.00021 -0.00006 0.00001 -0.00003 0.00001 0.00006 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00008 -0.00002 -0.00002 0.00000 0.00004 -0.00002 0.00001 0.00001 -0.00004 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00003 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00004 -0.00002 -0.00001 -0.00004 -0.00001 0.00003 0.00004 -0.00030 -0.00029 -0.00031 0.00014 0.00022 0.00022 0.00022 0.00023 0.00020 0.00020 0.00021 0.00020 0.00020 0.00021 0.00053 0.00052 0.00051 0.00054 0.00053 0.00052 0.00052 0.00052 0.00050 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 0.00015 0.00014 0.00015 0.00022 0.00019 0.00024 0.00022 0.00019 0.00024 0.00021 0.00018 0.00023 0.00033 0.00033 0.00032 0.00033 0.00033 0.00031 0.00033 0.00033 0.00031 0.00030 0.00034 0.00026 0.00039 0.00043 0.00035 0.00004 -0.00014 0.00015 -0.00003 0.00001 0.00007 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00012 -0.00002 -0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00005 -0.00008 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00007 -0.00003 0.00005 -0.00004 0.00003 0.00007 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00003 0.00002 -0.00009 0.00003 0.00001 0.00001 -0.00004 0.00000 0.00002 0.00002 0.00000 -0.00010 -0.00006 0.00016 -0.00007 0.00004 0.00002 -0.00003 -0.00008 0.00013 -0.00046 -0.00037 -0.00041 0.00002 -0.00003 0.00022 0.00020 0.00023 0.00015 0.00014 0.00017 0.00014 0.00013 0.00016 0.00092 0.00104 0.00095 0.00095 0.00107 0.00098 0.00095 0.00107 0.00098 0.00007 0.00006 0.00008 0.00007 0.00006 0.00008 0.00006 0.00005 0.00008 0.00086 0.00084 0.00081 0.00075 0.00073 0.00070 0.00082 0.00080 0.00077 0.00051 0.00051 0.00048 0.00052 0.00053 0.00049 0.00049 0.00049 0.00046 -0.00026 -0.00024 -0.00033 -0.00030 -0.00028 -0.00037 4.19070 2.83180 2.62857 2.36717 2.92080 2.92368 2.09718 2.09800 2.92093 2.09746 2.09700 2.89819 2.09198 2.09072 2.91766 2.09610 2.09626 2.08303 2.08855 2.08905 2.09086 2.09074 2.85960 2.07339 2.07410 2.03155 1.96480 1.90453 1.90621 1.91245 1.91399 1.85882 1.97445 1.90890 1.90749 1.90707 1.90689 1.85524 1.94523 1.91659 1.91254 1.90591 1.90742 1.87475 1.96973 1.90534 1.90607 1.91168 1.91229 1.85519 1.93608 1.80570 1.89382 1.95400 1.94266 1.92630 1.94600 1.93755 1.93700 1.88137 1.88118 1.87796 2.17208 1.92395 2.18692 1.93038 1.83172 1.83482 1.93188 1.95814 1.97020 -1.46934 2.71583 0.66982 -0.07051 3.09335 -3.14150 -1.01150 1.01293 1.01444 -3.13874 -1.11432 -1.01111 1.11889 -3.13987 3.14027 1.02593 -1.02941 -1.02016 -3.13450 1.09334 1.01428 -1.10006 3.12778 -3.13747 -1.00733 1.01426 1.01469 -3.13835 -1.11677 -1.00838 1.12177 -3.13984 -3.07589 -1.06851 1.09671 -0.95534 1.05204 -3.06592 1.09080 3.09818 -1.01978 -3.14030 -1.04227 1.04547 1.01631 3.11435 -1.08111 -1.01234 1.08569 -3.10976 -1.54683 2.71379 0.49573 1.61725 -0.40531 -2.62337 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000008 0.003129 0.000855 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.691135e-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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 11 8 10 10 5 6 12 13 7 14 15 8 16 17 9 18 19 20 21 22 23 24 11 25 26 2.2176 1.4986 1.3909 1.2527 1.5456 1.5471 1.1098 1.1102 1.5457 1.1099 1.1097 1.5336 1.107 1.1064 1.544 1.1092 1.1093 1.1023 1.1052 1.1055 1.1064 1.1064 1.5133 1.0972 1.0976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 8 5 5 5 6 6 12 4 4 4 7 7 14 4 4 4 8 8 16 5 5 5 9 9 18 2 2 2 6 6 20 7 7 7 22 22 23 2 2 3 1 1 1 10 10 25 2 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 10 10 10 11 11 11 11 11 11 10 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 6 20 21 20 21 21 22 23 24 23 24 24 3 11 11 10 25 26 25 26 26 116.4005 112.5734 109.1225 109.2174 109.5724 109.6679 106.5016 113.1288 109.3708 109.2907 109.2679 109.2571 106.2967 111.4578 109.814 109.578 109.2033 109.2851 107.4117 112.8586 109.1681 109.2101 109.5309 109.5661 106.2932 110.9294 103.4571 108.5068 111.9608 111.3043 110.3682 111.4968 111.0161 110.982 107.7934 107.7826 107.5994 124.4564 110.2377 125.2925 110.6065 104.9476 105.126 110.6907 112.1979 112.8768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 10 10 10 8 8 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 2 2 2 3 3 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 8 8 8 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 6 20 21 3 11 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 2 20 21 2 20 21 2 20 21 22 23 24 22 23 24 22 23 24 1 25 26 1 25 -84.1609 155.6266 38.4014 -4.0408 177.2372 -180.0076 -57.9663 58.0229 58.1142 -179.8446 -63.8554 -57.9406 64.1006 -179.9101 179.8715 58.7218 -59.0353 -58.5056 -179.6552 62.5877 58.0596 -63.0901 179.1528 -179.768 -57.7189 58.1079 58.1332 -179.8177 -63.9909 -57.7796 64.2695 -179.9037 -176.2848 -61.2692 62.7905 -54.7797 60.236 -175.7044 62.4512 177.4668 -58.4735 -179.9549 -59.7465 59.8735 58.2004 178.4087 -61.9712 -58.0311 62.1772 -178.2027 -88.6122 155.5022 28.4221 92.679 -23.2066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.9888699999999 AuxInfo=1/0/N:9,7,5,4,6,8,11,10,1,3,2/CRV:8.3,10.1/rA:26IOO1CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s7;s2s3;s1s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.665124 0.000000 3.671767 2.267250 0.000000 6.380651 3.789511 4.482784 0.000000 6.867239 4.956526 5.420254 1.534559 0.000000 4.874131 2.432547 3.217710 1.532382 2.530088 0.000000 8.400058 6.283037 6.752150 2.536563 1.535149 3.896849 0.000000 4.872309 1.464027 2.728227 2.520079 3.883708 1.524679 5.056624 0.000000 9.134748 7.487688 7.827324 3.896295 2.533218 5.063304 1.526980 6.377862 0.000000 2.992515 1.375247 1.206356 4.546263 5.554380 3.112638 6.949933 2.432449 8.054515 0.000000 2.134700 2.327102 2.438349 5.848021 6.768143 4.349220 8.219897 3.708023 9.250568 1.493383 0.000000 6.932452 4.142859 4.460634 1.107954 2.174822 2.175489 2.768028 2.751083 4.188629 4.753813 6.175526 0.000000 6.897685 4.040146 5.172482 1.107440 2.175183 2.177040 2.765522 2.760269 4.187385 5.047057 6.263123 1.769888 0.000000 6.587573 5.038638 5.759236 2.177987 1.107105 2.761830 2.175972 4.182330 2.764806 5.703131 6.743515 3.093829 2.541603 0.000000 6.629506 5.123377 5.134486 2.177347 1.107521 2.762977 2.175825 4.177086 2.765210 5.449303 6.666300 2.536781 3.093606 1.764863 0.000000 4.462737 2.581504 3.753861 2.184811 2.776398 1.108862 4.204570 2.166124 5.198419 3.359837 4.298175 3.100791 2.547892 2.545537 3.100998 0.000000 4.521142 2.751450 2.703822 2.183237 2.767332 1.110646 4.198171 2.166261 5.189013 2.913898 4.180092 2.547485 3.101241 3.086702 2.535907 1.766027 0.000000 8.829211 6.503734 6.740206 2.768960 2.177238 4.193423 1.107772 5.176747 2.167423 7.089693 8.458263 2.537769 3.090220 3.093761 2.539189 4.747036 4.401455 0.000000 8.798752 6.437277 7.228609 2.769255 2.177653 4.192982 1.107585 5.180867 2.167551 7.287318 8.519907 3.094808 2.535659 2.541102 3.094033 4.404359 4.741357 1.767763 0.000000 5.528740 1.993594 3.724178 2.803490 4.238166 2.210742 5.234300 1.104728 6.622967 3.241527 4.300938 3.108121 2.585958 4.450386 4.771603 2.583708 3.115064 5.403732 5.121410 0.000000 5.414053 2.100083 2.492272 2.885869 4.283882 2.202982 5.319559 1.103779 6.684753 2.611438 4.021571 2.672957 3.252401 4.812252 4.442319 3.101411 2.500837 5.208450 5.527528 1.819278 0.000000 10.209464 8.411417 8.768454 4.707473 3.491643 5.997875 2.177568 7.225296 1.095773 9.020985 10.254442 4.867545 4.865853 3.775347 3.774828 6.182185 6.173690 2.504062 2.504857 7.391448 7.471036 0.000000 8.979616 7.588571 8.111757 4.227774 2.804173 5.227792 2.183513 6.605687 1.095947 8.205817 9.282888 4.760607 4.419624 2.581946 3.128618 5.127390 5.412584 3.091754 2.537258 6.799135 7.073518 1.766524 0.000000 9.008301 7.643872 7.679015 4.226664 2.802946 5.227084 2.183215 6.601418 1.096128 8.029851 9.225240 4.418285 4.758423 3.126079 2.580748 5.423264 5.116632 2.536811 3.091652 7.013083 6.826298 1.766343 1.766121 0.000000 2.688022 3.215169 2.708504 6.692890 7.634145 5.228886 9.067625 4.504836 10.104498 2.153794 1.106455 6.892206 7.161269 7.692273 7.446884 5.301543 4.943398 9.218155 9.418348 5.134046 4.595738 11.100933 10.198419 10.012844 0.000000 2.683903 2.403997 3.286532 6.129296 7.142776 4.677952 8.554834 3.861358 9.644916 2.169824 1.107508 6.526700 6.356695 7.043581 7.200233 4.510249 4.757042 8.845620 8.718806 4.176472 4.305201 10.624869 9.621331 9.735149 1.794423 0.000000 1.1637768 0.1915220 0.1717355 -9.89660 -9.89419 -9.88775 -9.88754 -9.87539 -1.03718 -0.95516 -0.74662 -0.72995 -0.69955 -0.65556 -0.61716 -0.58819 -0.53814 -0.52014 -0.50098 -0.47162 -0.43664 -0.42863 -0.42319 -0.40068 -0.39034 -0.38151 -0.37267 -0.36196 -0.35341 -0.33462 -0.32587 -0.31447 -0.30481 -0.29206 -0.28755 -0.28198 -0.27711 -0.25559 -0.24840 -0.23430 -0.23206 -0.09226 -0.02210 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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 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 -18.80604 -18.76954 -10.03915 -9.95761 -9.95484 -9.89660 -9.89419 -9.88775 -9.88754 -9.87539 -1.03718 -0.95516 -0.74662 -0.72995 -0.69955 -0.65556 -0.61716 -0.58819 -0.53814 -0.52014 -0.50098 -0.47162 -0.43664 -0.42863 -0.42319 -0.40068 -0.39034 -0.38151 -0.37267 -0.36196 -0.35341 -0.33462 -0.32587 -0.31447 -0.30481 -0.29206 -0.28755 -0.28198 -0.27711 -0.25559 -0.24840 -0.23430 -0.23206 -0.09226 -0.02210 0.03758 0.04214 0.05384 0.06054 0.08577 0.09464 0.10031 0.11035 0.12251 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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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.03526 0.95669 1.05841 0.74662 1.03017 0.83295 0.36544 0.77586 0.03037 0.02584 0.02948 1.13236 0.85932 0.95062 0.87413 1.07421 1.21200 1.15364 0.25790 0.41440 0.30359 1.13245 0.85922 0.97436 0.83557 1.21447 1.06526 1.13180 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-3.7442 -1.0544 3.4073 -2.2415 -3.3850 -166.6290 63.4045 -21.7481 -66.7493 29.9111 -24.0671 -55.9080 15.1946 -3.2581 -5010.9743 -1181.9100 -385.9413 -587.9153 135.8288 -565.7390 136.3572 140.6049 163.9171 -1113.4191 -941.3453 -270.1561 69.6903 32.8522 -184.2741 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 0 254.9888699999999 AuxInfo=1/0/N:9,7,5,4,6,8,11,10,1,3,2/CRV:8.3,10.1/rA:26IOO1CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s7;s2s3;s1s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.685192 0.000000 3.828547 2.339944 0.000000 6.502063 3.872679 4.528369 0.000000 7.052672 5.069549 5.547156 1.545616 0.000000 4.979184 2.497968 3.359286 1.547106 2.572605 0.000000 8.592900 6.414760 6.831948 2.579699 1.545674 3.958110 0.000000 4.921766 1.498599 2.784464 2.545885 3.930167 1.533640 5.125581 0.000000 9.371271 7.643615 7.967674 3.957947 2.574291 5.146860 1.543953 6.467637 0.000000 3.093547 1.390898 1.252671 4.608450 5.683952 3.215990 7.063022 2.456425 8.216110 0.000000 2.217602 2.383458 2.459615 5.966349 6.946966 4.482507 8.392993 3.779592 9.467571 1.513300 0.000000 6.960745 4.186311 4.386449 1.109784 2.178158 2.185294 2.806627 2.778711 4.243589 4.724593 6.190150 0.000000 7.078504 4.147031 5.214154 1.110224 2.179717 2.186855 2.806930 2.776820 4.246893 5.124020 6.429187 1.778808 0.000000 6.867207 5.175943 5.969844 2.181491 1.109935 2.799762 2.180209 4.221735 2.802953 5.901968 7.010787 3.094817 2.535988 0.000000 6.748095 5.207137 5.263471 2.180273 1.109692 2.798857 2.179888 4.221917 2.799904 5.559366 6.793143 2.531352 3.095132 1.776126 0.000000 4.712104 2.698934 4.015331 2.186360 2.811889 1.107036 4.254311 2.166670 5.275213 3.581552 4.575132 3.101487 2.542403 2.582591 3.135051 0.000000 4.541666 2.761124 2.858259 2.182826 2.810428 1.106373 4.251642 2.167232 5.271804 2.984077 4.236625 2.533516 3.099989 3.136391 2.580424 1.783983 0.000000 8.943034 6.604078 6.735814 2.804034 2.178381 4.244727 1.109217 5.239833 2.181569 7.135653 8.549974 2.573522 3.125974 3.093841 2.534110 4.786005 4.440068 0.000000 9.034376 6.582215 7.303135 2.807781 2.178988 4.247550 1.109301 5.242783 2.182085 7.407943 8.725986 3.132284 2.577694 2.533172 3.093986 4.445641 4.786011 1.775197 0.000000 5.613831 2.056616 3.774353 2.830621 4.267999 2.198063 5.301953 1.102283 6.702568 3.281501 4.419885 3.163416 2.607428 4.455085 4.799607 2.532385 3.100105 5.480390 5.185037 0.000000 5.446345 2.125746 2.469221 2.834325 4.268098 2.192088 5.306378 1.105227 6.702990 2.587356 4.044142 2.612855 3.172670 4.799978 4.448683 3.096291 2.513764 5.186234 5.493717 1.812345 0.000000 10.450289 8.573501 8.882872 4.777252 3.537866 6.088287 2.203821 7.321426 1.105489 9.171613 10.466310 4.932268 4.934396 3.818804 3.816900 6.264979 6.261524 2.529721 2.529240 7.483367 7.486216 0.000000 9.275826 7.755886 8.307049 4.282328 2.840895 5.304681 2.198480 6.687667 1.106447 8.409886 9.557192 4.809865 4.472276 2.616479 3.161038 5.199070 5.493417 3.108326 2.549134 6.860169 7.089980 1.787147 0.000000 9.188271 7.775276 7.810790 4.279993 2.841336 5.303193 2.198001 6.685652 1.106385 8.170551 9.396997 4.463707 4.810789 3.166851 2.613822 5.495778 5.194201 2.546672 3.108332 7.087356 6.853087 1.786975 1.785661 0.000000 2.716030 3.296812 2.656855 6.748065 7.729405 5.319217 9.147171 4.580840 10.217135 2.160381 1.097204 6.837452 7.275806 7.882840 7.481237 5.534462 4.946802 9.210049 9.541166 5.275686 4.627567 11.204109 10.375866 10.071575 0.000000 2.718949 2.491365 3.303706 6.320266 7.385525 4.853036 8.810990 3.977418 9.938352 2.179399 1.097571 6.623369 6.609300 7.365096 7.377954 4.814393 4.837673 9.026507 9.018416 4.359249 4.369176 10.922279 9.965935 9.974353 1.828889 0.000000 1.1399476 0.1824478 0.1644986 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 139 139 139 139 139 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4560 NPrTT= 22206 LenC2= 4182 LenP2D= 14001. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 141 RedAO= T EigKep= 2.00D-03 NBF= 141 NBsUse= 141 1.00D-06 EigRej= -1.00D+00 NBFU= 141 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 139 139 139 139 139 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -474.824731934664 -474.817856752688 0.006875181976 -474.998204642221 -0.180347889534 -474.423502160864 0.574702481358 -475.058363104503 -0.634860943640 -475.113422752409 -0.055059647906 -475.114867117612 -0.001444365204 -475.114958189351 -0.000091071739 -475.114967957736 -0.000009768384 -475.114968322110 -0.000000364375 -475.114968356694 -0.000000034584 -475.114968360498 -0.000000003804 -475.114968360786 -0.000000000288 -475.114968360809 -0.000000000023 -475.114968361 14 4.652827905119e+02 -2.264729485493e+03 7.435325868947e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=51626576. IVT= 79937 IEndB= 79937 NGot= 402653184 MDV= 352458182 LenX= 352458182 LenY= 352437860 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= 10011 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.08781261e-01 -2.38885832e-01 7.55654472e-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 53 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001696460 0.018986156 -0.006976960 0.009312102 0.010308491 0.016657518 -0.011715137 -0.033786226 -0.061597978 0.000695605 0.002072140 -0.002149386 -0.001458646 -0.003883607 0.001713050 0.000298790 -0.000083909 -0.002866421 -0.000874107 -0.000065073 -0.000245335 -0.000232460 0.000649103 0.005714598 -0.006005873 -0.001111870 -0.000240743 0.010975357 0.019623001 0.047990535 0.024685236 -0.010337095 0.008676257 -0.000283021 -0.000647788 -0.001241759 -0.000303362 0.000880217 0.001455248 -0.000189900 0.000979230 0.001866805 0.000177492 -0.001223540 -0.001269745 -0.000421386 -0.002134444 0.003030412 -0.000789148 -0.002591794 0.002037805 0.001037263 -0.000560056 -0.000818398 0.000736109 0.000591628 0.001191989 -0.006571002 -0.002963719 -0.002426239 -0.002729783 -0.001361733 -0.000675125 -0.006558620 -0.002179368 0.000576358 0.000551669 0.006104250 0.002965984 0.001758126 0.000057999 -0.006440593 -0.005040528 0.002618186 -0.001725507 -0.005358315 0.000059819 -0.005202370 0.061597978 0.011325560 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -475.124078350029 -475.124102856962 -0.000024506933 -475.124102810152 0.000000046810 -475.124102892425 -0.000000082273 -475.124102902362 -0.000000009937 -475.124102906168 -0.000000003806 -475.124102906307 -0.000000000139 -475.124102906317 -0.000000000010 -475.124102906316 0.000000000001 -475.124102906 9 4.647903751945e+02 -2.245563164159e+03 7.342514196002e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=51626576. IVT= 79937 IEndB= 79937 NGot= 402653184 MDV= 352458182 LenX= 352458182 LenY= 352437860 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= 10011 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 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 -18.815523 -18.772216 -10.044570 -9.964016 -9.959166 -9.901026 -9.898903 -9.891546 -9.891267 -9.881108 -1.017559 -0.940983 -0.740916 -0.723114 -0.696866 -0.651531 -0.617561 -0.587879 -0.538618 -0.518961 -0.503921 -0.464990 -0.439759 -0.423311 -0.419034 -0.398770 -0.393284 -0.382495 -0.369715 -0.361014 -0.352763 -0.330508 -0.323364 -0.313852 -0.306287 -0.290824 -0.289329 -0.283741 -0.278362 -0.260155 -0.247131 -0.235080 -0.232230 -0.109315 -0.029572 0.035459 0.042144 0.044891 0.052328 0.082964 0.090787 0.096968 0.108428 0.116112 0.137639 0.140269 0.142634 0.145258 0.152132 0.153091 0.166840 0.174327 0.177680 0.183723 0.187074 0.195673 0.205949 0.210185 0.226114 0.236849 0.244984 0.250908 0.263664 0.271012 0.276860 0.277950 0.292095 0.301685 0.310699 0.315644 0.333135 0.345861 0.352324 0.359546 0.380843 0.391403 0.412508 0.430022 0.437095 0.468014 0.480213 0.490414 0.506246 0.526506 0.536752 0.605432 0.633936 0.661632 0.688343 0.703331 0.751697 0.772846 0.814564 0.829753 0.851738 0.865822 0.866816 0.904837 0.941711 0.960414 0.986242 0.992891 0.996002 1.002515 1.019741 1.077176 1.082655 1.084796 1.098164 1.143117 1.145218 1.154843 1.175761 1.193562 1.230969 1.260465 1.333240 1.469278 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1.707903 2.581992 2.121745 2.098753 1.995821 1.558683 1.966135 2.220803 2.797417 2.436512 2.842946 2.619849 2.997248 2.920946 2.804712 2.704370 3.002295 2.761443 2.814914 2.985265 2.501948 2.572197 2.645754 2.678794 2.600640 2.603082 2.603743 2.614572 2.648758 2.789162 2.775168 2.805954 2.899121 5.175554 4.947341 2.767917 57.383753 57.413481 57.408598 57.375950 57.406159 57.393334 57.379980 57.370626 105.847177 105.845980 4.647903751945D+02 PT1257.300S Sat Jan 6 11:48:02 2018 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 I O O C C C C C C C C H H H H H H H H H H H H H H H 0.112888 -0.232177 -0.187093 -0.380175 -0.356533 -0.371110 -0.356992 -0.330149 -0.707649 0.352025 -0.916598 0.200397 0.194764 0.194916 0.198855 0.217712 0.236846 0.198096 0.196555 0.225067 0.233250 0.219215 0.213782 0.214919 0.309598 0.319591 0.00000 -9.90103 -9.89890 -9.89155 -9.89127 -9.88111 -1.01756 -0.94098 -0.74092 -0.72311 -0.69687 -0.65153 -0.61756 -0.58788 -0.53862 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0.26912 0.01338 -0.39906 -0.05085 -0.12647 -0.98828 0.98390 -0.40858 0.27227 -1.04436 0.32467 -0.14341 0.15156 -1.79457 0.81518 -0.51581 -0.11389 -0.26030 -0.40889 0.71029 0.50456 -0.27356 0.31794 -0.12510 0.12748 -0.16534 -0.08227 -0.09147 -0.03160 -0.01644 -0.11181 -0.00033 -0.00190 0.00127 -0.00446 -0.03800 0.00831 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.03699 0.95468 1.05891 0.72510 1.03505 0.84759 0.37428 0.79835 0.03137 0.02397 0.03152 1.13242 0.85927 0.95391 0.89120 1.05693 1.21659 1.13740 0.26117 0.42606 0.30365 1.13255 0.85914 0.97790 0.85955 1.22160 1.04795 1.10123 0.40421 0.32083 0.30000 1.17430 0.81424 0.72288 0.62491 0.85351 0.89025 0.90945 0.05123 0.15084 0.17198 1.17432 0.81424 0.72526 0.61302 0.85813 0.88490 0.90712 0.04265 0.14806 0.18326 1.17427 0.81423 0.72602 0.61602 0.85363 0.89234 0.92351 0.04540 0.13591 0.18874 1.17431 0.81429 0.72459 0.60721 0.85430 0.88805 0.90716 0.05718 0.15196 0.17512 1.17446 0.81411 0.74903 0.63293 0.71314 0.88736 0.97080 0.03190 0.14079 0.20128 1.17426 0.81436 0.72492 0.68489 0.89094 0.90074 0.90785 0.18057 0.20040 0.21498 1.17465 0.81409 0.80921 0.19941 0.84676 0.79661 0.79524 0.05908 0.09280 0.05246 1.17438 0.81420 0.71959 0.89506 0.90404 0.75331 0.96476 0.18705 0.14847 0.30075 0.51287 0.29011 0.51332 0.29853 0.51321 0.29587 0.51311 0.29165 0.51161 0.27427 0.51153 0.25596 0.51396 0.28949 0.51411 0.29131 0.51551 0.25838 0.50989 0.25567 0.51125 0.27218 0.51082 0.27893 0.51076 0.27755 0.50367 0.18409 0.50439 0.18420 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 I O O C C C C C C C C H H H H H H H H H H H H H H H 0.082188 -0.238604 -0.224952 -0.363594 -0.350958 -0.370074 -0.354168 -0.315806 -0.693919 0.359696 -0.861599 0.197020 0.188143 0.190921 0.195240 0.214117 0.232512 0.196548 0.194580 0.226106 0.234437 0.216576 0.210242 0.211698 0.312237 0.311413 0.00000 -3.86635547e-01 -2.25569865e-01 7.68624444e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9827 -0.5733 1.9536 2.2608 -77.4278 -84.7553 -86.0612 -1.2320 3.0171 -2.4871 5.3203 -2.0072 -3.3131 -1.2320 3.0171 -2.4871 -16.3926 -164.9715 63.2242 -26.7067 -67.9239 28.4092 -27.6070 -56.1573 16.1072 -4.2537 -5249.7434 -1178.5394 -403.5855 -621.3012 143.6411 -583.8942 138.3514 147.6146 165.2979 -1162.8600 -985.6918 -274.7215 69.8766 36.4357 -193.8794 0 -475.1241029 2.512E-9 1.591E-5 3.9555269,-1.4923121,-2.4632148,-0.9159566,2.2431176,-1.8490828 C01 [X(C8H15I1O2)] -0.3866355 -0.2255699 0.7686244 @ -0.000007681 0.000014530 -0.000007024 -0.000049570 -0.000008409 0.000022727 -0.000008345 0.000013379 0.000029721 -0.000015101 -0.000018828 0.000006376 0.000004137 0.000009950 -0.000004870 0.000015757 0.000029016 -0.000008623 -0.000002765 -0.000009382 0.000010492 0.000031000 -0.000007962 -0.000007454 -0.000013227 0.000006438 -0.000006091 0.000065515 0.000008645 -0.000065762 -0.000004530 -0.000041794 0.000014682 -0.000001868 0.000002395 0.000003743 0.000004304 0.000004639 -0.000004012 -0.000000920 -0.000004464 -0.000000936 -0.000002930 -0.000000808 0.000006102 0.000002600 -0.000008308 0.000002952 -0.000002546 -0.000001762 0.000005345 0.000001068 0.000005272 0.000000991 0.000000568 -0.000000277 -0.000003399 -0.000001429 -0.000000421 0.000001223 0.000001951 0.000008632 -0.000002182 0.000006349 0.000005873 0.000004049 0.000004791 -0.000008069 -0.000001528 -0.000003266 -0.000002053 0.000012882 -0.000012739 0.000001360 -0.000005875 -0.000011123 0.000002407 -0.000003528 254.9888699999999 AuxInfo=1/0/N:9,7,5,4,6,8,11,10,1,3,2/CRV:8.3,10.1/rA:26IOO1CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s7;s2s3;s1s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000228708 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H15IO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.9888699999999 0 1 AuxInfo=1/0/N:9,7,5,4,6,8,11,10,1,3,2/CRV:8.3,10.1/rA:26IOO1CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s7;s2s3;s1s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5605.inp" -scrdir="/scratch/" chk=000228708-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000228708 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 26 127 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000313 0.000084 0.099871 0.019808 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.177633e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 571.3972567564 141 319 141 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.9888699999999 AuxInfo=1/0/N:9,7,5,4,6,8,11,10,1,3,2/CRV:8.3,10.1/rA:26IOO1CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s7;s2s3;s1s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.685191 0.000000 3.828547 2.339944 0.000000 6.502063 3.872679 4.528368 0.000000 7.052671 5.069549 5.547155 1.545616 0.000000 4.979184 2.497968 3.359285 1.547106 2.572605 0.000000 8.592901 6.414761 6.831947 2.579700 1.545675 3.958111 0.000000 4.921766 1.498600 2.784464 2.545885 3.930167 1.533639 5.125581 0.000000 9.371271 7.643615 7.967673 3.957947 2.574291 5.146860 1.543953 6.467636 0.000000 3.093547 1.390898 1.252672 4.608450 5.683952 3.215990 7.063023 2.456426 8.216110 0.000000 2.217602 2.383457 2.459615 5.966349 6.946966 4.482506 8.392993 3.779592 9.467571 1.513299 0.000000 6.960745 4.186312 4.386449 1.109783 2.178158 2.185294 2.806627 2.778710 4.243589 4.724593 6.190149 0.000000 7.078505 4.147032 5.214154 1.110224 2.179717 2.186856 2.806930 2.776820 4.246892 5.124020 6.429187 1.778808 0.000000 6.867207 5.175943 5.969844 2.181491 1.109936 2.799762 2.180209 4.221735 2.802953 5.901968 7.010787 3.094816 2.535988 0.000000 6.748094 5.207137 5.263470 2.180273 1.109692 2.798857 2.179889 4.221916 2.799904 5.559366 6.793142 2.531352 3.095132 1.776127 0.000000 4.712104 2.698935 4.015331 2.186360 2.811889 1.107037 4.254312 2.166670 5.275213 3.581552 4.575132 3.101487 2.542404 2.582591 3.135051 0.000000 4.541666 2.761124 2.858259 2.182826 2.810428 1.106373 4.251642 2.167232 5.271804 2.984077 4.236625 2.533516 3.099989 3.136391 2.580424 1.783983 0.000000 8.943034 6.604078 6.735814 2.804034 2.178381 4.244727 1.109217 5.239832 2.181569 7.135653 8.549974 2.573522 3.125974 3.093841 2.534110 4.786005 4.440068 0.000000 9.034377 6.582215 7.303134 2.807781 2.178988 4.247550 1.109301 5.242782 2.182085 7.407943 8.725986 3.132283 2.577694 2.533172 3.093987 4.445641 4.786011 1.775198 0.000000 5.613830 2.056615 3.774352 2.830621 4.267999 2.198063 5.301954 1.102282 6.702568 3.281500 4.419885 3.163416 2.607429 4.455085 4.799607 2.532385 3.100105 5.480390 5.185037 0.000000 5.446345 2.125746 2.469220 2.834324 4.268098 2.192088 5.306378 1.105226 6.702990 2.587356 4.044142 2.612855 3.172670 4.799978 4.448683 3.096291 2.513764 5.186234 5.493717 1.812345 0.000000 10.450289 8.573501 8.882871 4.777252 3.537866 6.088287 2.203821 7.321426 1.105490 9.171613 10.466309 4.932267 4.934396 3.818804 3.816901 6.264979 6.261523 2.529721 2.529240 7.483367 7.486215 0.000000 9.275827 7.755887 8.307049 4.282328 2.840895 5.304682 2.198481 6.687667 1.106447 8.409887 9.557193 4.809865 4.472276 2.616480 3.161039 5.199070 5.493418 3.108326 2.549135 6.860170 7.089981 1.787147 0.000000 9.188271 7.775276 7.810790 4.279993 2.841336 5.303193 2.198001 6.685652 1.106385 8.170551 9.396996 4.463707 4.810788 3.166851 2.613822 5.495778 5.194200 2.546672 3.108332 7.087356 6.853087 1.786975 1.785662 0.000000 2.716029 3.296812 2.656856 6.748065 7.729405 5.319217 9.147171 4.580841 10.217135 2.160381 1.097205 6.837452 7.275807 7.882840 7.481236 5.534463 4.946803 9.210049 9.541166 5.275686 4.627567 11.204109 10.375867 10.071575 0.000000 2.718948 2.491365 3.303706 6.320266 7.385525 4.853036 8.810991 3.977418 9.938352 2.179399 1.097572 6.623369 6.609301 7.365096 7.377954 4.814393 4.837673 9.026507 9.018416 4.359248 4.369176 10.922279 9.965936 9.974352 1.828889 0.000000 C8H15IO2 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 0 254.9888699999999 AuxInfo=1/0/N:9,7,5,4,6,8,11,10,1,3,2/CRV:8.3,10.1/rA:26IOO1CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s7;s2s3;s1s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1399477 0.1824478 0.1644986 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= 4560 NPrTT= 22206 LenC2= 4182 LenP2D= 14001. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 141 RedAO= T EigKep= 2.00D-03 NBF= 141 NBsUse= 141 1.00D-06 EigRej= -1.00D+00 NBFU= 141 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 139 139 139 139 139 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -474.839523524769 -474.766339868977 0.073183655792 -474.958483386816 -0.192143517839 -474.569764768042 0.388718618774 -475.099621239990 -0.529856471948 -475.121481839710 -0.021860599720 -475.123934822168 -0.002452982458 -475.124041091275 -0.000106269107 -475.124050353096 -0.000009261820 -475.124051873114 -0.000001520018 -475.124051930402 -0.000000057288 -475.124051938227 -0.000000007825 -475.124051938998 -0.000000000771 -475.124051939050 -0.000000000053 -475.124051939053 -0.000000000003 -475.124051939 15 4.647905797780e+02 -2.245563470601e+03 7.342515821275e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=51626812. IVT= 80173 IEndB= 80173 NGot= 402653184 MDV= 352457946 LenX= 352457946 LenY= 352437624 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= 10011 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652779 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=51554414. 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= 10011 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.20D-15 1.23D-09 XBig12= 1.47D+02 6.27D+00. AX will form 81 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.20D-15 1.23D-09 XBig12= 4.97D+01 1.68D+00. 78 vectors produced by pass 2 Test12= 5.20D-15 1.23D-09 XBig12= 1.51D-01 4.96D-02. 77 vectors produced by pass 3 Test12= 5.20D-15 1.23D-09 XBig12= 4.75D-05 9.21D-04. 37 vectors produced by pass 4 Test12= 5.20D-15 1.23D-09 XBig12= 2.56D-09 5.31D-06. 3 vectors produced by pass 5 Test12= 5.20D-15 1.23D-09 XBig12= 1.75D-13 4.93D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 354 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.320 -7.782 120.122 0.598 2.061 86.639 161.977 -24.557 206.754 -1.368 10.578 171.529 (Enter /mnt/data/applications/G09/g09/l716.exe) PT784.500S Sat Jan 6 11:51:27 2018 -18.81552 -18.77221 -10.04457 -9.96401 -9.95917 -9.90102 -9.89890 -9.89154 -9.89126 -9.88111 -1.01756 -0.94098 -0.74092 -0.72311 -0.69687 -0.65153 -0.61756 -0.58788 -0.53862 -0.51896 -0.50392 -0.46499 -0.43976 -0.42331 -0.41903 -0.39877 -0.39328 -0.38250 -0.36971 -0.36101 -0.35276 -0.33051 -0.32336 -0.31385 -0.30629 -0.29082 -0.28933 -0.28374 -0.27836 -0.26015 -0.24712 -0.23507 -0.23222 -0.10931 -0.02957 0.03542 0.04205 0.04484 0.05233 0.08296 0.09078 0.09697 0.10843 0.11611 0.13764 0.14027 0.14263 0.14526 0.15213 0.15309 0.16684 0.17433 0.17768 0.18372 0.18708 0.19568 0.20595 0.21019 0.22610 0.23685 0.24498 0.25091 0.26366 0.27103 0.27686 0.27795 0.29210 0.30170 0.31069 0.31564 0.33313 0.34586 0.35232 0.35955 0.38081 0.39142 0.41251 0.43003 0.43708 0.46801 0.48022 0.49041 0.50624 0.52651 0.53676 0.60542 0.63394 0.66163 0.68836 0.70335 0.75160 0.77288 0.81463 0.82975 0.85181 0.86582 0.86679 0.90483 0.94172 0.96042 0.98625 0.99290 0.99601 1.00253 1.01975 1.07718 1.08265 1.08481 1.09817 1.14312 1.14522 1.15484 1.17576 1.19357 1.23097 1.26047 1.33324 1.46927 1.62911 1.71021 12.12601 22.34796 22.47057 22.54516 22.56324 22.59479 22.63707 22.66460 22.67486 41.49486 41.51151 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 I O O C C C C C C C C H H H H H H H H H H H H H H H 0.082175 -0.238627 -0.224970 -0.363606 -0.350982 -0.370032 -0.354079 -0.315882 -0.694003 0.359781 -0.861582 0.197017 0.188141 0.190923 0.195244 0.214120 0.232509 0.196530 0.194560 0.226126 0.234443 0.216592 0.210259 0.211710 0.312227 0.311405 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 I O O C C C C C C C C 0.082175 -0.238627 -0.224970 0.021551 0.035185 0.076597 0.037011 0.144687 -0.055441 0.359781 -0.237950 0.00000 -5.04137023e-01 3.44867805e-01 -6.46577092e-01 1.31320260e+02 -7.78248380e+00 1.20121665e+02 5.97834857e-01 2.06138452e+00 8.66386792e+01 -4.3558 -2.6548 0.0004 0.0006 0.0006 10.9741 24.7826 34.0490 41.2064 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.7328 33.8097 41.1437 53.6931 75.3951 94.6564 119.6598 134.0963 156.4935 227.2406 248.3134 263.4163 272.2459 388.5710 415.9096 450.8816 501.8452 637.1707 715.0821 728.1599 750.0176 772.7371 803.1952 867.5965 887.7595 892.6921 951.0031 993.0003 1009.5020 1040.3361 1065.5276 1077.7455 1081.8050 1121.6357 1167.1272 1197.3819 1204.8627 1221.2895 1239.7075 1255.3442 1284.3788 1292.8759 1295.2454 1299.6302 1341.5190 1356.8988 1368.3211 1387.9105 1421.3211 1453.8002 1465.6007 1466.7011 1474.8663 1476.4224 1483.3779 1489.5053 1631.4102 2955.0638 2959.1016 2969.0260 2972.6546 2992.1833 2993.9791 3008.3492 3021.5511 3032.7228 3055.4133 3069.5366 3072.2127 3087.2310 3104.8493 3185.5625 7.1526 2.9569 2.9839 2.4631 3.2780 4.7217 1.7482 2.2382 6.5850 1.1151 3.6964 4.0598 2.8073 3.1632 3.0987 4.6713 4.5533 4.6646 6.7886 1.0700 1.1103 2.4400 1.3091 1.6949 1.7842 1.3990 5.9025 1.1790 3.8458 3.3019 2.8117 1.5119 2.2126 2.6363 1.7662 1.1808 1.4343 2.6002 1.2752 1.2742 1.0692 1.1639 1.1605 1.1829 1.4016 1.6194 1.3880 1.2164 1.1241 1.0968 1.0671 1.0753 1.0702 1.0436 1.0804 1.0930 9.4663 1.0588 1.0589 1.0595 1.0361 1.0781 1.0788 1.1016 1.0584 1.1042 1.1037 1.1008 1.0993 1.0553 1.1080 1.1119 0.0026 0.0020 0.0030 0.0042 0.0110 0.0249 0.0147 0.0237 0.0950 0.0339 0.1343 0.1660 0.1226 0.2814 0.3158 0.5595 0.6756 1.1158 2.0452 0.3343 0.3680 0.8584 0.4976 0.7517 0.8285 0.6569 3.1452 0.6849 2.3092 2.1056 1.8808 1.0347 1.5256 1.9541 1.4175 0.9974 1.2267 2.2851 1.1547 1.1831 1.0392 1.1463 1.1471 1.1772 1.4862 1.7567 1.5311 1.3805 1.3380 1.3659 1.3504 1.3628 1.3715 1.3404 1.4007 1.4287 14.8442 5.4473 5.4631 5.5027 5.3942 5.6868 5.6973 5.8739 5.6932 5.9839 6.0705 6.1108 6.1134 5.9262 6.2932 6.6481 0.2525 0.4575 0.5707 0.5609 0.8129 0.1295 0.1175 0.1473 0.9046 0.0312 0.4931 4.1377 11.3027 6.8355 0.2059 5.9717 16.0941 11.0855 0.7549 11.5784 1.5678 6.2452 1.1094 3.8082 10.1064 3.6683 68.5822 1.0615 4.3375 15.0646 6.2788 148.1353 4.6969 8.9470 3.1013 9.5215 0.4583 247.5944 7.2829 6.2535 2.5547 0.1083 4.3115 1.8355 1.1191 0.9956 0.6945 11.3810 22.1309 11.2234 0.5756 0.4000 1.8968 12.3849 2.5158 25.3867 179.4379 2.4826 4.6659 90.0393 37.2141 9.2944 13.4794 0.5340 46.8932 39.5241 30.0349 93.3678 53.0222 4.3603 27.6150 0.0230 53 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.14 0.03 0.00 -0.09 -0.12 0.00 -0.07 -0.14 -0.01 -0.12 -0.01 0.02 -0.19 0.03 0.00 -0.12 -0.08 0.01 -0.18 0.12 0.01 -0.08 -0.10 0.01 -0.27 0.17 -0.01 -0.07 -0.10 -0.01 -0.05 0.00 -0.03 -0.08 -0.01 0.03 -0.09 0.02 0.02 -0.23 0.02 0.00 -0.22 0.00 0.00 -0.16 -0.09 0.00 -0.14 -0.10 0.01 -0.13 0.13 0.01 -0.15 0.16 0.01 -0.08 -0.09 0.02 -0.06 -0.11 0.02 -0.25 0.24 -0.02 -0.31 0.17 -0.02 -0.30 0.14 -0.02 -0.07 0.07 -0.05 -0.10 0.00 -0.04 0.00 -0.01 0.03 -0.05 0.02 -0.02 0.14 0.06 -0.05 -0.03 0.02 0.14 -0.02 -0.01 -0.02 -0.03 0.02 0.05 -0.02 -0.02 0.05 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