Gaussian 09 GINC-KIMIK2028 CBGUSER 000220791 EM64L-G09RevD.01 5-Dec-2017 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 303.03166999999985 0 1 AuxInfo=1/0/N:13,11,9,7,5,4,6,8,10,12,15,14,1,3,2/CRV:12.3,14.1/rA:38IOO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s2s10;s11;s2s3;s1s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28393.inp" -scrdir="/scratch/" chk=000220791.chk nprocshared=4 mem=7GB #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 000220791 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 38 127 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 15 12 14 14 5 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 13 30 31 32 33 34 35 36 15 37 38 2.1344 1.4711 1.3734 1.2072 1.5347 1.5346 1.1072 1.1072 1.5347 1.1071 1.1072 1.5346 1.1075 1.1073 1.5345 1.1071 1.1071 1.5327 1.1079 1.1078 1.5353 1.1069 1.1069 1.5237 1.1088 1.1095 1.5271 1.1076 1.1076 1.1028 1.1031 1.0959 1.0959 1.0957 1.4928 1.1067 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 12 5 5 5 6 6 16 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 13 13 30 2 2 2 10 10 32 11 11 11 34 34 35 2 2 3 1 1 1 14 14 37 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 14 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 10 32 33 32 33 33 34 35 36 35 36 36 3 15 15 14 37 38 37 38 38 116.7625 111.3824 109.8285 109.835 109.9256 109.9335 105.7841 111.4224 109.9088 109.9021 109.8391 109.8361 105.7778 111.353 109.8565 109.8611 109.9154 109.9368 105.7673 111.4242 109.8787 109.8827 109.8573 109.8597 105.7842 111.159 109.775 109.7957 110.0252 110.0512 105.9006 111.4868 109.9739 109.9707 109.7718 109.7699 105.7059 110.7737 110.6838 110.6738 109.7687 109.6268 105.1673 111.7119 109.8616 109.8638 109.7024 109.7023 105.8293 103.2125 107.8638 107.7029 113.8574 113.751 109.9059 111.6171 111.6174 111.1836 107.3683 107.4101 107.4143 122.2842 108.6499 129.0141 110.1365 107.7259 107.4344 110.9117 112.1902 108.2731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 14 14 14 12 12 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 14 14 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 10 32 33 3 15 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 2 32 33 2 32 33 2 32 33 34 35 36 34 35 36 34 35 36 1 37 38 1 37 38 179.8199 59.0113 -59.5683 -3.1803 179.2186 -179.998 -58.0036 58.016 57.9803 179.9746 -64.0057 -57.9617 64.0326 -179.9477 -179.989 -57.9806 57.9723 -58.0234 63.985 179.9379 58.0318 -179.9598 -64.0069 -179.9933 -57.9955 58.0031 57.972 179.9698 -64.0316 -57.9692 64.0286 -179.9728 -179.9898 58.0484 -57.9809 58.036 -63.9259 -179.9552 -57.9949 -179.9567 64.014 179.9944 -58.0083 58.0018 57.9842 179.9815 -64.0084 -57.9887 64.0086 -179.9813 -179.9933 58.0093 -58.1826 -58.1769 179.8256 63.6337 58.1465 -63.8509 179.9572 179.9803 -58.0366 57.9957 57.8663 179.8494 -64.1182 -57.9112 64.0719 -179.8957 179.4944 -63.8668 63.0991 -57.9741 58.6648 -174.3694 57.0716 173.7105 -59.3237 60.0077 -60.1529 179.9246 -62.067 177.7725 57.8499 -177.9149 61.9245 -57.998 -97.6152 143.2244 22.0023 84.995 -34.1654 -155.3875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 228 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 38 38 38 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= 9180 NPrTT= 44622 LenC2= 7267 LenP2D= 22914. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 197 RedAO= T EigKep= 1.27D-03 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00300 0.00307 0.00308 0.00308 0.00310 0.00333 0.00364 0.00408 0.00464 0.00686 0.02196 0.03409 0.03411 0.03416 0.03425 0.03466 0.03480 0.03606 0.03752 0.04548 0.04734 0.04768 0.04771 0.04772 0.04777 0.04791 0.04811 0.04838 0.05158 0.05480 0.05522 0.05565 0.05635 0.07522 0.08148 0.08323 0.08400 0.08404 0.08419 0.08426 0.08432 0.08437 0.11148 0.12000 0.12143 0.12227 0.12252 0.12263 0.12275 0.12281 0.12286 0.12303 0.13567 0.15575 0.15935 0.16000 0.16003 0.16087 0.21483 0.21798 0.21904 0.21907 0.21909 0.21910 0.21921 0.21982 0.22097 0.23492 0.23869 0.25424 0.26279 0.28950 0.28995 0.28996 0.29003 0.29012 0.29135 0.29634 0.29922 0.31403 0.32665 0.32740 0.32773 0.32826 0.32845 0.32855 0.32858 0.32877 0.32887 0.32897 0.32903 0.32904 0.32907 0.32915 0.32925 0.32927 0.32930 0.33160 0.33337 0.33380 0.33726 0.34138 0.34160 0.34997 0.37101 0.48758 0.90408 RFO step: Lambda=-3.02057752D-08. 1 2 0.00064724 0.00000071 0.00000041 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 4.19087 2.83010 2.62816 2.36691 2.92033 2.91992 2.09787 2.09800 2.92056 2.09798 2.09799 2.92033 2.09732 2.09739 2.92042 2.09812 2.09821 2.92373 2.09717 2.09749 2.92151 2.09818 2.09821 2.88648 2.09191 2.09157 2.91794 2.09620 2.09630 2.08978 2.08985 2.09105 2.09100 2.08938 2.85957 2.07326 2.07426 2.02475 1.97673 1.90650 1.90684 1.90758 1.90792 1.85428 1.97745 1.90735 1.90746 1.90684 1.90672 1.85396 1.97482 1.90755 1.90780 1.90737 1.90738 1.85510 1.97845 1.90707 1.90710 1.90650 1.90678 1.85380 1.96640 1.90551 1.90571 1.91279 1.91386 1.85628 1.97797 1.90825 1.90844 1.90569 1.90571 1.85366 1.94655 1.91759 1.91803 1.90718 1.90568 1.86703 1.97192 1.90488 1.90465 1.91200 1.91247 1.85419 1.87086 1.88977 1.88622 1.96244 1.96278 1.88908 1.93662 1.93673 1.94732 1.87762 1.88133 1.88143 2.16654 1.92749 2.18909 1.92954 1.83242 1.83552 1.93218 1.95799 1.96954 -3.10975 1.05231 -0.99022 -0.04841 3.10583 3.13977 -1.01278 1.00922 1.00931 3.13994 -1.12124 -1.01226 1.11837 3.14037 3.14049 -1.01303 1.01063 -1.01283 1.11683 3.14049 1.00994 3.13961 -1.11991 -3.14151 -1.01084 1.01061 1.01076 3.14143 -1.12030 -1.01054 1.12013 3.14158 3.13617 1.00673 -1.01606 1.00641 -1.12303 3.13736 -1.01693 3.13682 1.11403 -3.14062 -1.01045 1.01225 1.01158 -3.14143 -1.11874 -1.00938 1.12079 -3.13970 3.13869 1.02121 -1.02859 -1.01916 -3.13665 1.09674 1.01234 -1.10515 3.12824 -3.14039 -1.00870 1.01065 1.01120 -3.14030 -1.12094 -1.00855 1.12314 -3.14069 3.13258 -1.07582 1.06195 -1.02708 1.04771 -3.09771 1.00951 3.08430 -1.06112 1.04421 -1.04229 -3.14073 -1.08349 3.11320 1.01476 -3.11123 1.08546 -1.01298 -1.54009 2.71999 0.50271 1.61435 -0.40875 -2.62603 -0.00004 0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00005 0.00006 0.00007 0.00006 0.00006 0.00007 0.00005 0.00006 0.00007 0.00006 0.00006 0.00003 0.00005 0.00005 0.00002 0.00004 0.00004 0.00004 0.00005 0.00005 0.00003 0.00003 0.00003 0.00004 0.00003 0.00004 0.00003 0.00002 0.00003 0.00021 0.00015 0.00014 0.00020 0.00014 0.00013 0.00022 0.00015 0.00015 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00004 0.00001 -0.00001 0.00003 -0.00051 -0.00050 -0.00060 -0.00050 -0.00050 -0.00060 -0.00044 -0.00043 -0.00054 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00004 -0.00003 -0.00004 0.00042 0.00040 0.00029 0.00052 0.00050 0.00039 -0.00048 -0.00001 0.00010 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00005 -0.00002 0.00001 0.00002 -0.00005 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00002 -0.00004 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00004 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00004 -0.00005 0.00004 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00003 0.00007 -0.00002 0.00008 0.00003 -0.00008 -0.00008 -0.00002 -0.00002 -0.00004 0.00002 0.00003 0.00003 -0.00016 0.00011 0.00005 0.00022 0.00007 0.00002 -0.00010 -0.00022 0.00004 -0.00207 -0.00214 -0.00209 -0.00007 -0.00005 0.00008 0.00007 0.00009 0.00009 0.00007 0.00009 0.00007 0.00006 0.00008 0.00000 -0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00001 0.00004 0.00004 0.00002 0.00005 0.00002 0.00001 0.00003 0.00004 0.00005 0.00005 0.00003 0.00004 0.00004 0.00003 0.00004 0.00004 0.00005 0.00004 0.00006 0.00006 0.00005 0.00007 0.00004 0.00002 0.00004 0.00012 0.00008 0.00006 0.00011 0.00007 0.00005 0.00014 0.00010 0.00008 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00005 -0.00001 -0.00003 0.00002 -0.00044 -0.00040 -0.00054 -0.00043 -0.00039 -0.00053 -0.00039 -0.00035 -0.00049 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00119 0.00103 0.00122 0.00122 0.00106 0.00125 4.19039 2.83010 2.62826 2.36691 2.92031 2.91991 2.09787 2.09801 2.92053 2.09799 2.09800 2.92034 2.09732 2.09740 2.92040 2.09812 2.09821 2.92373 2.09717 2.09749 2.92149 2.09818 2.09821 2.88651 2.09191 2.09156 2.91793 2.09620 2.09630 2.08977 2.08987 2.09105 2.09100 2.08937 2.85962 2.07324 2.07427 2.02477 1.97668 1.90650 1.90684 1.90759 1.90793 1.85429 1.97743 1.90735 1.90746 1.90684 1.90672 1.85397 1.97482 1.90757 1.90779 1.90734 1.90738 1.85511 1.97841 1.90708 1.90710 1.90650 1.90680 1.85381 1.96638 1.90552 1.90569 1.91279 1.91390 1.85629 1.97794 1.90824 1.90845 1.90570 1.90572 1.85367 1.94657 1.91757 1.91801 1.90722 1.90564 1.86707 1.97187 1.90489 1.90466 1.91200 1.91247 1.85422 1.87093 1.88974 1.88631 1.96248 1.96270 1.88900 1.93660 1.93671 1.94728 1.87763 1.88136 1.88146 2.16638 1.92760 2.18914 1.92976 1.83249 1.83554 1.93208 1.95777 1.96958 -3.11182 1.05017 -0.99230 -0.04849 3.10578 3.13985 -1.01272 1.00930 1.00940 3.14001 -1.12115 -1.01219 1.11843 3.14045 3.14049 -1.01305 1.01064 -1.01285 1.11679 3.14049 1.00996 3.13960 -1.11989 -3.14148 -1.01083 1.01065 1.01080 3.14145 -1.12026 -1.01052 1.12014 -3.14157 3.13620 1.00678 -1.01601 1.00643 -1.12300 3.13741 -1.01690 3.13686 1.11407 -3.14056 -1.01041 1.01230 1.01165 -3.14139 -1.11867 -1.00934 1.12081 -3.13966 3.13882 1.02129 -1.02853 -1.01905 -3.13658 1.09679 1.01249 -1.10505 3.12832 -3.14040 -1.00873 1.01067 1.01122 -3.14030 -1.12090 -1.00856 1.12312 -3.14067 3.13214 -1.07622 1.06141 -1.02751 1.04732 -3.09824 1.00912 3.08395 -1.06161 1.04421 -1.04229 -3.14073 -1.08348 3.11321 1.01477 -3.11125 1.08544 -1.01300 -1.53890 2.72102 0.50393 1.61557 -0.40769 -2.62478 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000008 0.006182 0.000647 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.375912e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 15 12 14 14 5 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 13 30 31 32 33 34 35 36 15 37 38 2.2177 1.4976 1.3908 1.2525 1.5454 1.5452 1.1101 1.1102 1.5455 1.1102 1.1102 1.5454 1.1099 1.1099 1.5454 1.1103 1.1103 1.5472 1.1098 1.1099 1.546 1.1103 1.1103 1.5275 1.107 1.1068 1.5441 1.1093 1.1093 1.1059 1.1059 1.1065 1.1065 1.1057 1.5132 1.0971 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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 12 5 5 5 6 6 16 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 13 13 30 2 2 2 10 10 32 11 11 11 34 34 35 2 2 3 1 1 1 14 14 37 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 14 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 10 32 33 32 33 33 34 35 36 35 36 36 3 15 15 14 37 38 37 38 38 116.0098 113.2581 109.2342 109.2537 109.2961 109.3158 106.2427 113.2995 109.2832 109.2895 109.254 109.2467 106.2238 113.1489 109.2943 109.3087 109.2843 109.2849 106.2892 113.357 109.2669 109.2687 109.2345 109.2507 106.2147 112.6665 109.1778 109.1894 109.5945 109.6563 106.3571 113.3295 109.3348 109.3454 109.1882 109.189 106.2066 111.5293 109.8696 109.8951 109.2734 109.1877 106.9731 112.9825 109.1414 109.1285 109.5493 109.5765 106.2375 107.1921 108.2757 108.0725 112.4397 112.4591 108.2363 110.96 110.9663 111.5734 107.5795 107.7924 107.7979 124.1334 110.4368 125.4254 110.5546 104.9898 105.1674 110.7056 112.1848 112.8461 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 14 14 14 12 12 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 12 12 12 14 14 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 10 32 33 3 15 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 2 32 33 2 32 33 2 32 33 34 35 36 34 35 36 34 35 36 1 37 38 1 37 -178.1755 60.2929 -56.7353 -2.7739 177.951 179.8955 -58.0282 57.824 57.829 179.9053 -64.2426 -57.9985 64.0778 179.9299 179.9369 -58.0424 57.9051 -58.0311 63.9895 179.937 57.8655 179.8862 -64.1663 -179.9953 -57.9167 57.9039 57.9121 179.9908 -64.1887 -57.8999 64.1788 -180.0007 179.6891 57.6812 -58.2161 57.6628 -64.3451 179.7576 -58.2657 179.7263 63.8291 -179.944 -57.8943 57.9974 57.9593 -179.9909 -64.0993 -57.8332 64.2166 -179.8917 179.8339 58.5107 -58.9338 -58.3938 -179.717 62.8384 58.0029 -63.3203 179.2352 -179.9312 -57.7943 57.9062 57.9373 -179.9257 -64.2253 -57.7855 64.3514 -179.9481 179.4837 -61.6397 60.8453 -58.8472 60.0294 -177.4857 57.8407 176.7173 -60.7977 59.8287 -59.719 -179.9508 -62.0793 178.373 58.1412 -178.2602 62.1921 -58.0397 -88.2407 155.8442 28.8033 92.4956 -23.4195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.03166999999985 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9.743279 10.909314 10.950350 8.391843 8.336953 12.328825 12.292467 7.288780 7.220162 13.487134 13.521230 5.770581 5.853283 14.880659 14.850438 4.718265 4.829562 16.127262 16.098743 16.961786 0.000000 2.719721 2.496810 3.304829 8.662111 9.749327 7.209560 11.170611 6.217040 12.308170 4.719130 13.707611 3.979286 14.868476 2.179225 1.097649 8.942349 8.872037 9.682196 9.744819 7.203722 7.116547 11.388176 11.334736 6.606013 6.504440 12.256310 12.306873 4.564823 4.707673 13.882524 13.838295 4.343896 4.505887 14.908320 14.866263 15.842604 1.828560 0.000000 1.2631880 0.0541471 0.0525929 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= 182 182 182 182 182 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 9180 NPrTT= 44622 LenC2= 7174 LenP2D= 22628. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 197 RedAO= T EigKep= 1.30D-03 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 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= 181 181 181 181 181 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -631.704378399501 -631.740100447682 -0.035722048181 -631.983125970503 -0.243025522822 -631.043435908353 0.939690062150 -632.013250010254 -0.969814101901 -632.115058493219 -0.101808482965 -632.116629286612 -0.001570793393 -632.116835726707 -0.000206440095 -632.116852835544 -0.000017108837 -632.116853193828 -0.000000358285 -632.116853273221 -0.000000079393 -632.116853281039 -0.000000007818 -632.116853281904 -0.000000000865 -632.116853281943 -0.000000000039 -632.116853282 14 6.214728824058e+02 -3.254674385658e+03 1.107118399492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=194211770. IVT= 137417 IEndB= 137417 NGot= 939524096 MDV= 749193424 LenX= 749193424 LenY= 749154174 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= 19503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 8.81051527e-01 4.48851539e-01 -4.07669185e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 53 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007965557 0.003716805 0.018404184 0.002560084 0.016120119 0.002378294 -0.021680445 -0.066621469 -0.004706810 -0.000128179 0.006293933 0.000304112 0.000084221 -0.006338013 -0.000236854 -0.000106200 -0.005791114 -0.000169274 0.000095989 0.006263479 0.000286255 -0.000045182 0.003799876 0.000231097 0.001333240 -0.005896412 -0.000224084 0.000853322 -0.003472684 0.000377070 0.001137730 0.000438396 0.000067432 0.001411710 0.008359356 0.000540819 0.005941494 -0.002015694 -0.000005129 0.015294585 0.049013067 -0.001953481 -0.010309137 0.012220939 -0.023421725 -0.000073421 0.000047208 0.001950574 -0.000032262 0.000114947 -0.001981028 -0.000013090 0.000028432 -0.002024514 -0.000048992 -0.000093088 0.001982707 -0.000106150 -0.000319010 0.001775864 -0.000068661 -0.000177487 -0.001893532 -0.000013377 -0.000051289 0.002025362 0.000022502 0.000036611 -0.002039622 0.000315379 0.000173467 0.001401444 0.000392086 0.000142429 -0.001501559 0.000012167 0.000144258 -0.002230226 -0.000021726 0.000015675 0.002211479 -0.000416515 -0.002991285 -0.001042687 -0.000379930 -0.003276364 0.000329644 -0.000901850 -0.000009741 0.001198784 -0.000893353 0.000024867 -0.001235947 0.003113378 -0.003143256 -0.000269653 0.002996518 -0.003071462 -0.000044491 -0.000728115 0.003545322 0.005838110 -0.000578571 0.003963676 -0.005581302 0.006414966 -0.003102113 -0.000033727 0.001925384 -0.002026615 0.005188636 0.000605955 -0.006065764 0.004103778 0.066621469 0.009241340 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -632.127086298308 -632.127131658576 -0.000045360268 -632.127131772403 -0.000000113827 -632.127131998888 -0.000000226486 -632.127132098013 -0.000000099125 -632.127132131288 -0.000000033274 -632.127132132096 -0.000000000809 -632.127132132110 -0.000000000014 -632.127132132129 -0.000000000019 -632.127132132 9 6.208682013506e+02 -3.228132255954e+03 1.094189561293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=194211770. IVT= 137417 IEndB= 137417 NGot= 939524096 MDV= 749193424 LenX= 749193424 LenY= 749154174 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= 19503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815640 -18.771958 -10.043877 -9.964029 -9.959683 -9.903596 -9.900377 -9.893383 -9.889686 -9.887468 -9.886940 -9.885890 -9.884834 -9.878443 -1.017918 -0.940743 -0.743670 -0.728844 -0.717649 -0.697867 -0.668391 -0.634884 -0.614263 -0.585835 -0.548128 -0.527641 -0.514918 -0.512444 -0.507321 -0.458732 -0.449233 -0.428321 -0.424204 -0.413852 -0.397146 -0.392950 -0.382698 -0.378611 -0.376508 -0.356754 -0.353995 -0.351232 -0.330821 -0.327914 -0.316993 -0.311574 -0.307151 -0.299889 -0.298856 -0.287575 -0.285273 -0.277831 -0.276427 -0.271668 -0.266422 -0.259239 -0.246479 -0.234770 -0.231157 -0.109081 -0.029262 0.037303 0.040530 0.043474 0.053468 0.080011 0.085035 0.088934 0.092017 0.104861 0.107973 0.119383 0.128434 0.129287 0.133215 0.140592 0.146671 0.150435 0.153075 0.156088 0.159662 0.169816 0.173228 0.176783 0.178985 0.179008 0.187541 0.189095 0.192390 0.196023 0.203026 0.210201 0.214747 0.226733 0.229965 0.230823 0.243165 0.243575 0.256424 0.258582 0.260703 0.276792 0.279649 0.280438 0.293911 0.297785 0.301124 0.305792 0.309323 0.311570 0.321721 0.332737 0.338374 0.342325 0.363186 0.372422 0.376187 0.378420 0.379681 0.418734 0.420801 0.425497 0.453560 0.471674 0.473615 0.476894 0.489820 0.498947 0.501312 0.511363 0.527920 0.540814 0.548795 0.550360 0.591299 0.642781 0.653276 0.679457 0.698780 0.750467 0.759114 0.782301 0.804605 0.830119 0.834618 0.856811 0.870445 0.897167 0.910160 0.939078 0.950077 0.957481 0.969068 0.979450 0.983793 0.993055 1.014449 1.017364 1.020247 1.028161 1.074918 1.083424 1.084631 1.093653 1.117032 1.123014 1.128077 1.145120 1.163273 1.169525 1.170235 1.173446 1.188627 1.214155 1.218436 1.283942 1.298707 1.366315 1.451758 1.546154 1.622071 1.698942 12.121235 22.348530 22.471823 22.520850 22.558372 22.564216 22.590425 22.618518 22.642621 22.660505 22.674060 22.684999 22.690760 41.493003 41.509464 29.115775 29.117223 15.957930 15.956874 15.958838 15.957081 15.958253 15.958108 15.958101 15.958137 15.958940 15.958177 15.958254 15.957726 2.488730 2.818014 1.387330 1.334093 1.303190 1.347050 1.388125 1.294485 1.043557 1.462114 1.496813 1.268485 1.569874 1.253072 1.361322 1.431281 1.062367 0.911485 1.607418 0.986975 1.040799 1.648725 1.231665 1.121335 1.055659 1.223190 1.306653 1.033927 1.368662 1.114660 1.238621 1.798092 1.377402 1.370166 1.140822 1.185781 1.061570 1.171050 1.047890 1.011449 2.190058 1.556174 1.487408 0.600027 1.507117 1.481713 1.879184 0.359417 1.450096 0.593835 0.918856 0.937273 1.077949 0.967387 0.986054 1.103454 1.080152 1.468819 1.117228 1.157505 1.201796 1.128713 0.972420 1.246935 0.982025 1.248303 1.328545 1.411967 1.295540 1.283215 1.168609 1.062657 1.057443 1.162182 1.082369 1.123521 1.656735 1.780908 1.403174 1.332851 1.245854 1.469864 1.503823 1.687343 1.580410 1.164503 1.427178 1.584278 1.257772 1.136493 1.212988 1.254216 1.671580 1.103051 1.126642 1.426641 1.453075 1.361339 1.861887 1.709922 2.213626 1.548369 1.480348 1.747865 1.649016 1.588480 2.373425 2.419179 2.231686 2.766475 1.322469 2.483677 2.916639 2.562385 2.147416 2.783900 1.071107 2.348290 1.162026 1.793094 2.196170 2.515885 2.051046 2.183051 1.821259 1.707610 1.795264 1.902068 2.107024 2.575730 2.992151 2.795787 2.873837 3.033911 2.806227 3.021409 3.003476 2.851058 2.388872 3.089240 3.097450 3.008888 3.000397 3.042484 2.476783 2.694392 2.502178 2.643423 2.576368 2.677477 2.591510 2.554990 2.561475 2.794920 2.571516 2.544311 2.546416 2.574969 2.582294 2.844562 2.627750 2.702706 2.864347 2.778696 2.826201 2.862103 5.096073 5.096628 2.769608 57.383200 57.413709 57.412937 57.403630 57.386466 57.410656 57.404874 57.395567 57.383453 57.376430 57.375931 57.371106 105.849017 105.844667 6.208682013506D+02 PT1913.900S Tue Dec 5 11:09:38 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 I O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.116211 -0.234205 -0.191889 -0.392999 -0.392008 -0.390022 -0.381804 -0.392594 -0.360173 -0.392561 -0.359888 -0.305074 -0.709785 0.358257 -0.915719 0.199585 0.199050 0.197797 0.198262 0.202005 0.200800 0.195252 0.194982 0.201616 0.200082 0.191935 0.192183 0.214976 0.219997 0.196838 0.196684 0.234898 0.236443 0.213219 0.213095 0.218371 0.309045 0.317135 0.00000 -9.90360 -9.90038 -9.89338 -9.88969 -9.88747 -9.88694 -9.88589 -9.88483 -9.87844 -1.01792 -0.94074 -0.74367 -0.72884 -0.71765 -0.69787 -0.66839 -0.63488 -0.61426 -0.58583 -0.54813 -0.52764 -0.51492 -0.51244 -0.50732 -0.45873 -0.44923 -0.42832 -0.42420 -0.41385 -0.39715 -0.39295 -0.38270 -0.37861 -0.37651 -0.35675 -0.35400 -0.35123 -0.33082 -0.32791 -0.31699 -0.31157 -0.30715 -0.29989 -0.29886 -0.28758 -0.28527 -0.27783 -0.27643 -0.27167 -0.26642 -0.25924 -0.24648 -0.23477 -0.23116 -0.10908 -0.02926 0.03730 0.04053 0.04347 0.05347 0.08001 0.08504 0.08893 0.09202 0.10486 0.10797 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.03705 0.95479 1.05238 1.05455 0.71194 0.83644 0.83747 0.34606 0.03321 0.03200 0.02044 1.13243 0.85926 0.95490 0.89059 0.97915 1.18167 1.24953 0.14915 0.38823 0.45832 1.13255 0.85914 0.97862 0.86054 1.30663 1.05565 1.00715 0.44027 0.21190 0.37200 1.17431 0.81421 0.72340 0.61992 0.85865 0.87793 0.91513 0.04887 0.14264 0.20784 1.17431 0.81421 0.72359 0.61898 0.85872 0.87772 0.91476 0.04871 0.14300 0.20767 1.17431 0.81422 0.72365 0.62032 0.85664 0.87814 0.91719 0.04636 0.13996 0.21055 1.17431 0.81422 0.72385 0.61809 0.85927 0.87761 0.91428 0.04669 0.14313 0.20125 1.17430 0.81424 0.72257 0.62308 0.85419 0.88026 0.91912 0.05624 0.14015 0.19536 1.17432 0.81423 0.72487 0.61200 0.85845 0.87688 0.91386 0.03993 0.13939 0.19949 1.17427 0.81421 0.72434 0.62029 0.85195 0.88449 0.93419 0.04964 0.12844 0.21235 1.17431 0.81428 0.72448 0.60714 0.85277 0.87948 0.91641 0.04786 0.14193 0.19791 1.17445 0.81412 0.74881 0.62696 0.74982 0.84629 0.97681 0.02301 0.09767 0.22578 1.17426 0.81436 0.72497 0.68425 0.88384 0.89897 0.91577 0.16872 0.19813 0.23289 1.17464 0.81410 0.80919 0.19746 0.82983 0.87590 0.73408 0.01296 0.02096 0.16539 1.17438 0.81419 0.71919 0.89609 0.92795 0.93530 0.75886 0.21995 0.23261 0.18380 0.51371 0.29181 0.51373 0.29234 0.51375 0.29356 0.51372 0.29315 0.51363 0.28897 0.51370 0.29015 0.51364 0.29624 0.51364 0.29657 0.51329 0.28929 0.51335 0.29104 0.51355 0.29859 0.51352 0.29839 0.51213 0.27431 0.51174 0.26936 0.51418 0.29075 0.51417 0.29094 0.51262 0.25509 0.51230 0.25264 0.51093 0.27928 0.51095 0.27939 0.51138 0.27310 0.50375 0.18454 0.50443 0.18570 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 I O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.083661 -0.243226 -0.224468 -0.382901 -0.381659 -0.381324 -0.372711 -0.379501 -0.353417 -0.394167 -0.356569 -0.283718 -0.696158 0.365486 -0.862339 0.194483 0.193923 0.192685 0.193133 0.197398 0.196154 0.190127 0.189796 0.197412 0.195612 0.187862 0.188090 0.213563 0.218898 0.195065 0.194892 0.232293 0.235064 0.209796 0.209657 0.215520 0.311708 0.309880 0.00000 9.25502949e-01 4.32354015e-01 -4.48045741e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3524 1.0989 -1.1388 2.8352 -123.7571 -114.2639 -106.3792 -9.4717 7.2219 -1.7672 -8.9570 0.5361 8.4209 -9.4717 7.2219 -1.7672 256.9121 -77.6052 -104.4370 90.2955 28.2532 -87.1908 59.8418 -24.0816 -39.9803 9.0944 -19724.4269 -653.4942 -667.2957 122.2590 1112.1321 519.0927 -189.8757 697.7445 -152.9102 -3468.6428 -3212.5893 -212.8198 -113.8346 268.9824 157.2399 0 -632.1271321 4.257E-9 1.386E-5 -6.6593347,0.3986086,6.2607261,-7.0419918,5.3692802,-1.3138335 C01 [X(C12H23I1O2)] 0.9255029 0.432354 -0.4480457 @ 0.000006877 0.000018842 -0.000046380 0.000031843 -0.000017391 0.000015724 0.000031944 0.000009608 0.000014413 -0.000000060 -0.000004679 0.000003607 0.000003588 0.000002036 -0.000004381 0.000012804 0.000004996 -0.000003406 -0.000000328 -0.000003006 0.000002373 0.000001326 -0.000011204 0.000007005 -0.000000825 0.000009149 -0.000004698 -0.000006282 0.000013871 -0.000005842 -0.000006899 -0.000011199 0.000000883 0.000007661 0.000013507 -0.000001205 0.000012533 0.000008646 -0.000007618 -0.000084216 0.000016772 -0.000012254 -0.000025392 -0.000003865 0.000016948 0.000001024 0.000008150 0.000010276 0.000000080 -0.000009994 0.000012440 -0.000000122 -0.000008676 -0.000012023 0.000000459 0.000008892 -0.000010501 -0.000003495 0.000007628 -0.000008845 -0.000000448 -0.000010086 -0.000010496 0.000001132 0.000008930 0.000009153 -0.000001582 -0.000009834 0.000009322 -0.000000957 0.000008235 0.000013273 0.000002860 -0.000006707 0.000015698 -0.000001627 -0.000009100 -0.000012765 0.000001192 0.000009275 -0.000012117 0.000008046 -0.000016551 -0.000008314 -0.000000856 0.000003823 -0.000010411 0.000001858 0.000010187 0.000008955 0.000000925 -0.000006930 0.000007840 -0.000014396 -0.000011681 0.000024953 0.000014808 -0.000000980 0.000018402 -0.000003203 0.000007318 -0.000016682 -0.000003874 -0.000011178 -0.000012467 -0.000010144 0.000001077 -0.000002017 0.000006588 -0.000009751 0.000016120 0.000017160 -0.000008128 -0.000004965 303.03166999999985 AuxInfo=1/0/N:13,11,9,7,5,4,6,8,10,12,15,14,1,3,2/CRV:12.3,14.1/rA:38IOO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s2s10;s11;s2s3;s1s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000220791 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H23IO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 303.03166999999985 0 1 AuxInfo=1/0/N:13,11,9,7,5,4,6,8,10,12,15,14,1,3,2/CRV:12.3,14.1/rA:38IOO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s2s10;s11;s2s3;s1s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24192.inp" -scrdir="/scratch/" chk=000220791-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 000220791 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 38 127 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000223 0.000047 0.137682 0.027675 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.512616e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 880.9473508828 197 447 197 59 59 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.03166999999985 AuxInfo=1/0/N:13,11,9,7,5,4,6,8,10,12,15,14,1,3,2/CRV:12.3,14.1/rA:38IOO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s2s10;s11;s2s3;s1s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.682194 0.000000 3.826977 2.336212 0.000000 9.534738 6.364792 7.788020 0.000000 10.653408 7.589211 9.196528 1.545373 0.000000 8.164578 5.008398 6.682782 1.545157 2.580984 0.000000 12.017207 8.927366 10.356174 2.581880 1.545494 3.964272 0.000000 7.125728 3.831096 5.235562 2.579362 3.962754 1.545372 5.161242 0.000000 13.179077 10.171895 11.741173 3.965447 2.582772 5.163755 1.545421 6.508748 0.000000 5.759827 2.434812 4.260843 3.958620 5.154822 2.573851 6.503013 1.547174 7.737588 0.000000 14.535718 11.499656 12.930544 5.164662 3.966333 6.510833 2.582783 7.744024 1.545994 9.069727 0.000000 4.923250 1.497625 2.768235 5.121285 6.469074 3.925861 7.703163 2.541925 9.035468 1.527458 10.285943 0.000000 15.716685 12.748336 14.294066 6.506358 5.159300 7.740282 3.961274 9.069914 2.576532 10.314105 1.544108 11.603357 0.000000 3.092665 1.390760 1.252513 7.556478 8.856945 6.282758 10.136615 4.980756 11.435944 3.726375 12.718421 2.450275 14.010327 0.000000 2.217712 2.386155 2.460862 8.747991 9.945370 7.369232 11.305324 6.213810 12.525282 4.804266 13.872876 3.777826 15.099719 1.513218 0.000000 9.524158 6.552496 7.785622 1.110146 2.179665 2.180278 2.809197 2.808627 4.251903 4.247554 5.281254 5.239760 6.684718 7.658526 8.908043 0.000000 9.932429 6.558410 7.791464 1.110216 2.179970 2.180584 2.810860 2.807665 4.253190 4.250303 5.282583 5.239894 6.686340 7.672317 8.933597 1.776086 0.000000 10.831948 7.667592 9.393379 2.180344 1.110206 2.810551 2.180072 4.251445 2.811336 5.273847 4.253825 6.651045 5.276737 8.973095 9.985668 3.095422 2.534986 0.000000 10.457135 7.660987 9.387415 2.180430 1.110211 2.809053 2.179981 4.251153 2.811127 5.270160 4.254218 6.649725 5.276404 8.959892 9.961154 2.535875 3.095724 1.775910 0.000000 7.906198 5.116177 6.941955 2.180036 2.810641 1.109853 4.252218 2.180095 5.282512 2.797575 6.690503 4.216026 7.819595 6.426393 7.390248 2.534772 3.095858 3.135821 2.581604 0.000000 8.394010 5.124496 6.949938 2.180252 2.809809 1.109892 4.252849 2.180131 5.282528 2.802364 6.690899 4.217412 7.819986 6.443839 7.421683 3.095785 2.536539 2.582311 3.131792 1.776133 0.000000 12.007533 9.061140 10.353449 2.810481 2.180292 4.251701 1.110276 5.278923 2.179807 6.681966 2.811204 7.781563 4.249788 10.211902 11.428508 2.580533 3.134580 3.095659 2.535467 4.443737 4.786731 0.000000 12.335422 9.066800 10.358894 2.810428 2.180350 4.252765 1.110323 5.279199 2.180052 6.684950 2.810491 7.782743 4.250147 10.223552 11.449964 3.132089 2.582236 2.535692 3.095654 4.787117 4.446781 1.775950 0.000000 7.116702 4.139245 5.234845 2.803929 4.247183 2.178654 5.274516 1.109772 6.683579 2.185631 7.818218 2.775748 9.195043 5.137872 6.441310 2.575521 3.125913 4.782678 4.441971 2.535274 3.094311 5.156052 5.452339 0.000000 7.649701 4.143978 5.242049 2.808379 4.249571 2.178933 5.279561 1.109946 6.687245 2.186557 7.823145 2.773677 9.199322 5.154862 6.471701 3.134659 2.579214 4.441176 4.784582 3.094531 2.532054 5.459731 5.161450 1.776901 0.000000 13.324959 10.231831 11.897425 4.254677 2.812489 5.283545 2.181131 6.689835 1.110309 7.818707 2.179733 9.168027 2.803043 11.527499 12.558597 4.787629 4.447179 2.584116 3.135035 5.463539 5.166424 3.096137 2.536807 7.037373 6.812140 0.000000 13.023087 10.227777 11.893376 4.255347 2.813469 5.283675 2.181279 6.690368 1.110323 7.817122 2.179754 9.167823 2.801868 11.518037 12.540047 4.446794 4.789387 3.136681 2.584947 5.166547 5.462901 2.535908 3.096435 6.810987 7.041392 1.775882 0.000000 6.069671 2.654556 4.658767 4.256725 5.283840 2.812750 6.693410 2.187100 7.828313 1.106992 9.210683 2.162129 10.385114 3.981030 4.872957 4.790457 4.453330 5.167440 5.458959 3.130390 2.585140 7.044090 6.820750 3.102194 2.544487 7.751542 7.949847 0.000000 5.379656 2.644728 4.645520 4.256085 5.285710 2.816404 6.692257 2.187294 7.828907 1.106812 9.209544 2.160890 10.385014 3.955211 4.830033 4.445466 4.792272 5.468595 5.165655 2.584062 3.143447 6.813234 7.045783 2.540550 3.102955 7.954696 7.750585 1.779272 0.000000 14.525057 11.600776 12.925174 5.279492 4.251223 6.686745 2.808196 7.819798 2.178348 9.195856 1.109262 10.341650 2.181974 12.775412 13.970448 5.160240 5.458242 4.785304 4.444678 6.811235 7.039322 2.579709 3.130175 7.735754 7.942461 3.093475 2.533889 9.465525 9.295071 0.000000 14.796720 11.605051 12.929866 5.279794 4.251025 6.687252 2.808890 7.820188 2.178221 9.197879 1.109315 10.342678 2.182365 12.784739 13.987760 5.457506 5.161881 4.443180 4.785491 7.039430 6.812405 3.132837 2.579646 7.936637 7.741093 2.532845 3.093423 9.300265 9.466355 1.774599 0.000000 5.598322 2.122390 2.719131 5.310433 6.714428 4.274789 7.854349 2.838245 9.233200 2.201275 10.417617 1.105865 11.774352 2.718022 4.116404 5.494807 5.194312 6.834051 7.064141 4.804614 4.459362 7.979457 7.776526 3.170864 2.615138 9.322044 9.492656 2.535476 3.102007 10.508939 10.356153 0.000000 4.846504 2.119784 2.701765 5.302767 6.709904 4.272584 7.845910 2.832246 9.227113 2.201542 10.409012 1.105900 11.767355 2.689119 4.075806 5.186107 5.481660 7.061289 6.833410 4.462396 4.804141 7.766639 7.967910 2.610610 3.157231 9.487072 9.319357 3.103396 2.539291 10.346347 10.498505 1.792033 0.000000 15.625537 12.832379 14.456163 6.723460 5.317762 7.860134 4.283539 9.238558 2.843394 10.413262 2.197973 11.744612 1.106537 14.116002 15.151805 6.843795 7.073500 5.497865 5.200545 7.782131 7.983701 4.471601 4.814141 9.323408 9.495775 3.166004 2.615610 10.517574 10.366149 2.547571 3.108507 12.015792 11.876164 0.000000 15.879379 12.835793 14.460143 6.723402 5.317048 7.860062 4.283773 9.238564 2.842624 10.414578 2.198034 11.745179 1.106511 14.124103 15.167354 7.071896 6.845860 5.200141 5.495703 7.983206 7.782451 4.814038 4.473636 9.491578 9.326747 2.616032 3.162832 10.367572 10.520372 3.108263 2.548828 11.881315 12.009531 1.785609 0.000000 16.665748 13.674008 15.134697 7.361598 6.099692 8.671112 4.781534 9.940125 3.540354 11.240298 2.205046 12.481619 1.105654 14.908311 16.039680 7.463583 7.464965 6.266464 6.266704 8.789933 8.790312 4.939104 4.938711 10.011964 10.016748 3.819433 3.819004 11.343501 11.342568 2.531038 2.530846 12.614364 12.606032 1.787341 1.787383 0.000000 2.716718 3.299818 2.659783 9.637075 10.879897 8.300073 12.208058 7.076796 13.462010 5.728556 14.783859 4.575604 16.038052 2.160436 1.097123 9.790976 9.743279 10.909314 10.950350 8.391843 8.336953 12.328825 12.292467 7.288781 7.220162 13.487135 13.521231 5.770582 5.853284 14.880660 14.850438 4.718266 4.829563 16.127262 16.098744 16.961787 0.000000 2.719721 2.496811 3.304829 8.662112 9.749328 7.209560 11.170611 6.217041 12.308170 4.719131 13.707611 3.979287 14.868477 2.179226 1.097650 8.942350 8.872037 9.682197 9.744819 7.203722 7.116547 11.388177 11.334736 6.606014 6.504441 12.256310 12.306874 4.564824 4.707673 13.882524 13.838296 4.343897 4.505888 14.908320 14.866263 15.842605 1.828560 0.000000 C12H23IO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.03166999999985 AuxInfo=1/0/N:13,11,9,7,5,4,6,8,10,12,15,14,1,3,2/CRV:12.3,14.1/rA:38IOO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s2s10;s11;s2s3;s1s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2631880 0.0541471 0.0525929 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= 9180 NPrTT= 44622 LenC2= 7174 LenP2D= 22628. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 197 RedAO= T EigKep= 1.30D-03 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 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= 181 182 182 182 182 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -631.726572481863 -631.696075461807 0.030497020056 -631.932733773316 -0.236658311508 -631.235921819844 0.696811953472 -632.074209665346 -0.838287845502 -632.122112151195 -0.047902485849 -632.126490884542 -0.004378733348 -632.126986386557 -0.000495502015 -632.127009203649 -0.000022817092 -632.127011169858 -0.000001966210 -632.127011272516 -0.000000102657 -632.127011283980 -0.000000011464 -632.127011284690 -0.000000000710 -632.127011284748 -0.000000000058 -632.127011284758 -0.000000000010 -632.127011285 15 6.208685126944e+02 -3.228132375249e+03 1.094189500387e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=194212102. IVT= 137749 IEndB= 137749 NGot= 939524096 MDV= 749193092 LenX= 749193092 LenY= 749153842 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= 19503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523515 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=194085634. 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= 19503 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 8.14D-15 1.00D-09 XBig12= 1.86D+02 4.64D+00. AX will form 117 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.14D-15 1.00D-09 XBig12= 4.30D+01 1.28D+00. 114 vectors produced by pass 2 Test12= 8.14D-15 1.00D-09 XBig12= 1.73D-01 6.41D-02. 113 vectors produced by pass 3 Test12= 8.14D-15 1.00D-09 XBig12= 1.07D-04 1.27D-03. 48 vectors produced by pass 4 Test12= 8.14D-15 1.00D-09 XBig12= 7.68D-09 8.29D-06. 3 vectors produced by pass 5 Test12= 8.14D-15 1.00D-09 XBig12= 6.04D-13 1.00D-07. 1 vectors produced by pass 6 Test12= 8.14D-15 1.00D-09 XBig12= 2.34D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 510 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.169 9.082 147.362 4.754 4.285 123.208 238.426 22.162 270.786 16.761 7.677 220.905 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1743.800S Tue Dec 5 11:20:58 2017 -18.81564 -18.77196 -10.04388 -9.96403 -9.95969 -9.90360 -9.90038 -9.89338 -9.88968 -9.88747 -9.88694 -9.88589 -9.88483 -9.87844 -1.01792 -0.94075 -0.74367 -0.72884 -0.71765 -0.69787 -0.66839 -0.63488 -0.61426 -0.58584 -0.54813 -0.52764 -0.51492 -0.51244 -0.50732 -0.45873 -0.44923 -0.42832 -0.42421 -0.41385 -0.39715 -0.39295 -0.38270 -0.37861 -0.37651 -0.35675 -0.35399 -0.35123 -0.33082 -0.32792 -0.31699 -0.31158 -0.30715 -0.29989 -0.29886 -0.28757 -0.28527 -0.27783 -0.27643 -0.27167 -0.26642 -0.25924 -0.24647 -0.23477 -0.23115 -0.10908 -0.02927 0.03698 0.04050 0.04332 0.05345 0.08001 0.08504 0.08892 0.09201 0.10486 0.10797 0.11938 0.12843 0.12929 0.13321 0.14058 0.14667 0.15044 0.15307 0.15608 0.15966 0.16981 0.17323 0.17678 0.17898 0.17900 0.18754 0.18910 0.19239 0.19603 0.20302 0.21020 0.21475 0.22673 0.22997 0.23083 0.24316 0.24357 0.25642 0.25862 0.26071 0.27680 0.27965 0.28044 0.29392 0.29779 0.30113 0.30579 0.30932 0.31157 0.32173 0.33273 0.33838 0.34233 0.36318 0.37244 0.37619 0.37842 0.37969 0.41873 0.42080 0.42549 0.45357 0.47168 0.47359 0.47689 0.48982 0.49895 0.50132 0.51137 0.52791 0.54082 0.54880 0.55038 0.59130 0.64278 0.65326 0.67948 0.69880 0.75047 0.75912 0.78229 0.80461 0.83014 0.83463 0.85685 0.87046 0.89717 0.91017 0.93908 0.95008 0.95748 0.96906 0.97945 0.98380 0.99305 1.01445 1.01737 1.02024 1.02816 1.07492 1.08342 1.08463 1.09365 1.11703 1.12301 1.12808 1.14512 1.16327 1.16952 1.17023 1.17345 1.18863 1.21416 1.21844 1.28395 1.29870 1.36632 1.45176 1.54616 1.62206 1.69894 12.12127 22.34853 22.47183 22.52085 22.55838 22.56422 22.59043 22.61853 22.64263 22.66051 22.67407 22.68501 22.69077 41.49300 41.50946 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 I O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.083657 -0.243237 -0.224461 -0.382824 -0.381586 -0.381256 -0.372637 -0.379438 -0.353355 -0.394096 -0.356517 -0.283738 -0.696156 0.365509 -0.862366 0.194451 0.193881 0.192655 0.193091 0.197356 0.196124 0.190097 0.189754 0.197386 0.195576 0.187833 0.188055 0.213536 0.218868 0.195047 0.194865 0.232292 0.235084 0.209788 0.209655 0.215521 0.311705 0.309881 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 I O O C C C C C C C C C C C C 0.083657 -0.243237 -0.224461 0.005508 0.004159 0.012224 0.007213 0.013525 0.022533 0.038308 0.033395 0.183638 -0.061191 0.365509 -0.240779 0.00000 9.35049666e-01 -7.78303674e-02 6.03409265e-01 2.06169093e+02 9.08151201e+00 1.47361807e+02 4.75357316e+00 4.28491378e+00 1.23208368e+02 -32.1761 -5.5447 -0.0012 -0.0007 0.0002 0.3382 5.6855 10.0941 20.8672 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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 -27.8015 5.6908 20.7268 29.0887 42.4357 50.6596 69.2593 79.4012 91.6498 105.9324 116.4442 140.5223 144.5932 146.3079 161.7555 202.3961 221.1936 229.2851 301.8066 323.6004 406.1826 413.8615 461.0381 485.7615 487.7110 628.7613 716.7817 717.7757 720.7314 731.7386 753.2351 788.3700 813.8981 838.8827 878.2020 887.7495 900.9629 947.2407 964.1335 988.3700 1002.0091 1016.5688 1032.5436 1054.3296 1068.4974 1075.3366 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