Gaussian 09 GINC-KIMIK2023 CBGUSER 000249123 EM64L-G09RevD.01 4-Feb-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 381.89333999999985 0 1 AuxInfo=1/0/N:11,12,9,10,8,7,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:26IIOOCCCCCCCCHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s6;s4s5;s1s5;s2s6;s5;s6;s7;s8;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5790.inp" -scrdir="/scratch/" chk=000249123.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 000249123 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 26 127 127 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 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 5 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 9 10 5 7 6 8 8 9 11 7 10 12 13 15 14 16 17 18 19 20 21 22 23 24 25 26 2.1563 2.1563 1.4545 1.4369 1.4545 1.4369 1.554 1.5263 1.5214 1.554 1.5263 1.5214 1.1027 1.1049 1.1027 1.1049 1.0994 1.1047 1.0994 1.1047 1.1007 1.0955 1.0982 1.0982 1.0955 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 3 3 3 8 8 9 4 4 4 7 7 10 3 3 3 6 6 13 4 4 4 5 5 14 1 1 1 5 5 17 2 2 2 6 6 19 5 5 5 21 21 22 6 6 6 24 24 25 3 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 7 8 8 9 11 9 11 11 7 10 12 10 12 12 6 13 15 13 15 15 5 14 16 14 16 16 5 17 18 17 18 18 6 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 115.0577 115.057 107.6084 102.4188 111.1475 109.409 111.3698 114.3551 107.6048 102.4165 111.1487 109.4106 111.37 114.3574 110.2985 109.2186 102.026 112.2438 112.6605 109.8914 110.2997 109.2186 102.0267 112.2447 112.6593 109.8899 115.2537 105.3896 104.4293 111.7656 110.5128 109.0467 115.2579 105.3882 104.429 111.7663 110.5106 109.0455 110.8651 112.2028 111.3955 107.1164 107.6449 107.3823 111.3954 112.2016 110.8662 107.3812 107.6457 107.1171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 5 8 8 8 6 6 6 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 3 8 8 8 9 9 9 4 4 4 10 10 10 12 12 12 4 4 4 7 7 7 12 12 12 4 4 4 7 7 7 10 10 10 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 7 7 7 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 8 9 11 6 13 15 7 10 12 5 14 16 4 14 16 4 14 16 4 14 16 1 17 18 1 17 18 1 17 18 21 22 23 21 22 23 21 22 23 3 13 15 3 13 15 3 13 15 2 19 20 2 19 20 2 19 20 24 25 26 24 25 26 24 25 26 -56.6185 -171.8887 65.5677 58.066 -65.7395 177.9863 56.6266 171.8961 -65.5582 -58.0648 65.7426 -177.9846 53.7572 -68.2811 167.034 164.3084 42.2702 -82.4147 -68.2912 169.6706 44.9857 -70.7414 168.9743 47.3354 175.3043 55.02 -66.6189 49.6021 -70.6823 167.6789 39.781 159.5014 -80.0697 159.7583 -80.5213 39.9076 -75.5731 44.1472 164.5761 -53.7659 68.2708 -167.042 -164.3135 -42.2768 82.4105 68.2817 -169.6816 -44.9944 70.7778 -168.9361 -47.2999 -175.2724 -54.9863 66.6499 -49.5668 70.7193 -167.6445 80.0632 -159.5102 -39.7892 -39.9105 80.516 -159.763 -164.5832 -44.1567 75.5644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 156 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= 4851 NPrTT= 23269 LenC2= 4771 LenP2D= 16628. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 150 RedAO= T EigKep= 2.54D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00278 0.00418 0.00480 0.00483 0.00601 0.01019 0.01707 0.04077 0.04409 0.04508 0.04813 0.05221 0.05239 0.05245 0.05399 0.05587 0.05626 0.05628 0.05669 0.05769 0.05818 0.05955 0.06985 0.07809 0.08841 0.09230 0.11292 0.11603 0.11652 0.12171 0.12236 0.13178 0.14667 0.15623 0.15678 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16043 0.16183 0.16711 0.18089 0.18207 0.22295 0.23795 0.25998 0.27875 0.29516 0.29768 0.30231 0.30429 0.33137 0.33148 0.33164 0.33218 0.33389 0.33522 0.33608 0.33732 0.33751 0.33840 0.33885 0.34044 0.34184 0.35004 0.35034 0.36783 0.37670 0.40737 RFO step: Lambda=-7.63692994D-08. 1 2 0.00037072 0.00000011 0.00000037 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 4.19469 4.19469 2.82301 2.77442 2.82301 2.77442 2.95064 2.89173 2.91096 2.95064 2.89173 2.91096 2.09424 2.08427 2.09424 2.08427 2.08049 2.07924 2.08049 2.07924 2.08331 2.08833 2.08486 2.08486 2.08833 2.08331 1.98260 1.98260 1.86544 1.82934 1.95147 1.87854 1.93933 1.99186 1.86544 1.82934 1.95147 1.87854 1.93933 1.99186 1.93496 1.93147 1.82405 1.92079 1.94001 1.91065 1.93496 1.93147 1.82405 1.92079 1.94001 1.91065 2.00716 1.81991 1.80989 1.94666 1.93564 1.93764 2.00716 1.81991 1.80990 1.94666 1.93564 1.93764 1.92301 1.92362 1.93702 1.88482 1.91167 1.88253 1.93702 1.92362 1.92301 1.88253 1.91167 1.88482 -1.00188 -2.99260 1.12393 1.04070 -1.09574 3.13230 1.00188 2.99260 -1.12393 -1.04070 1.09574 -3.13230 0.97240 -1.17024 2.99324 2.92955 0.78691 -1.33279 -1.16105 2.97950 0.85979 -1.17971 3.03603 0.86665 3.12198 1.05454 -1.11484 0.96098 -1.10646 3.00734 0.78233 2.86066 -1.33817 2.86505 -1.33980 0.74455 -1.29023 0.78811 2.87246 -0.97240 1.17024 -2.99324 -2.92955 -0.78691 1.33279 1.16104 -2.97950 -0.85980 1.17972 -3.03602 -0.86664 -3.12198 -1.05453 1.11485 -0.96097 1.10647 -3.00733 1.33818 -2.86065 -0.78232 -0.74454 1.33981 -2.86504 -2.87245 -0.78810 1.29024 -0.00003 -0.00003 -0.00004 -0.00003 -0.00004 -0.00003 0.00003 -0.00002 -0.00002 0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00003 0.00003 0.00001 0.00002 0.00003 0.00003 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00008 0.00008 -0.00008 -0.00004 -0.00008 -0.00004 -0.00002 0.00006 -0.00003 -0.00002 0.00006 -0.00003 0.00004 0.00000 0.00004 0.00000 0.00002 0.00002 0.00002 0.00002 0.00003 0.00002 0.00005 0.00005 0.00002 0.00003 0.00023 0.00023 -0.00004 0.00006 -0.00007 0.00013 0.00002 -0.00009 -0.00004 0.00006 -0.00007 0.00013 0.00002 -0.00009 -0.00009 0.00011 -0.00002 0.00004 0.00002 -0.00006 -0.00009 0.00011 -0.00002 0.00004 0.00002 -0.00006 -0.00001 0.00007 0.00014 -0.00001 0.00000 -0.00019 -0.00002 0.00007 0.00014 -0.00001 0.00000 -0.00020 0.00011 0.00013 0.00007 -0.00005 -0.00018 -0.00009 0.00007 0.00013 0.00011 -0.00009 -0.00018 -0.00005 0.00001 -0.00015 -0.00003 -0.00005 -0.00011 -0.00008 -0.00001 0.00015 0.00003 0.00005 0.00011 0.00008 -0.00021 -0.00031 -0.00028 -0.00009 -0.00020 -0.00016 -0.00011 -0.00021 -0.00018 -0.00009 -0.00018 0.00008 -0.00014 -0.00022 0.00003 -0.00020 -0.00028 -0.00003 0.00010 0.00019 0.00021 0.00001 0.00011 0.00013 0.00013 0.00023 0.00025 0.00021 0.00031 0.00028 0.00009 0.00020 0.00016 0.00011 0.00021 0.00018 0.00009 0.00017 -0.00008 0.00014 0.00022 -0.00003 0.00020 0.00028 0.00003 -0.00021 -0.00019 -0.00010 -0.00013 -0.00011 -0.00001 -0.00025 -0.00023 -0.00013 -0.00036 -0.00036 -0.00008 -0.00009 -0.00008 -0.00009 0.00010 -0.00011 -0.00010 0.00010 -0.00011 -0.00010 0.00002 0.00000 0.00002 0.00000 0.00004 0.00001 0.00004 0.00001 0.00004 0.00002 0.00004 0.00004 0.00002 0.00004 0.00017 0.00017 0.00002 0.00001 0.00019 -0.00006 0.00000 -0.00017 0.00002 0.00001 0.00019 -0.00006 0.00000 -0.00017 0.00000 0.00000 0.00017 -0.00018 0.00011 -0.00009 0.00000 0.00000 0.00017 -0.00018 0.00011 -0.00009 0.00003 0.00002 -0.00001 -0.00011 0.00007 -0.00001 0.00003 0.00002 -0.00001 -0.00011 0.00007 -0.00001 -0.00001 0.00003 -0.00004 0.00011 -0.00004 -0.00005 -0.00004 0.00003 -0.00001 -0.00005 -0.00004 0.00011 0.00012 0.00017 0.00025 -0.00015 0.00008 0.00009 -0.00012 -0.00017 -0.00025 0.00015 -0.00008 -0.00009 -0.00022 -0.00010 0.00005 -0.00022 -0.00010 0.00006 -0.00047 -0.00035 -0.00019 0.00004 0.00007 0.00010 0.00003 0.00006 0.00009 0.00019 0.00021 0.00025 0.00050 0.00065 0.00059 0.00066 0.00081 0.00074 0.00046 0.00061 0.00055 0.00022 0.00010 -0.00005 0.00022 0.00010 -0.00006 0.00047 0.00035 0.00019 -0.00005 -0.00007 -0.00011 -0.00004 -0.00006 -0.00010 -0.00019 -0.00022 -0.00025 -0.00059 -0.00065 -0.00050 -0.00075 -0.00081 -0.00066 -0.00055 -0.00062 -0.00046 -0.00028 -0.00028 -0.00016 -0.00013 -0.00016 -0.00013 0.00008 -0.00005 -0.00013 0.00008 -0.00005 -0.00013 0.00006 0.00000 0.00006 0.00000 0.00006 0.00003 0.00006 0.00003 0.00006 0.00005 0.00009 0.00009 0.00005 0.00006 0.00040 0.00040 -0.00001 0.00008 0.00011 0.00008 0.00002 -0.00026 -0.00001 0.00008 0.00011 0.00008 0.00002 -0.00026 -0.00009 0.00011 0.00014 -0.00014 0.00014 -0.00015 -0.00009 0.00011 0.00014 -0.00014 0.00014 -0.00015 0.00001 0.00010 0.00013 -0.00011 0.00008 -0.00020 0.00001 0.00010 0.00013 -0.00011 0.00008 -0.00020 0.00010 0.00016 0.00003 0.00006 -0.00023 -0.00013 0.00003 0.00016 0.00010 -0.00013 -0.00023 0.00006 0.00013 0.00002 0.00022 -0.00020 -0.00003 0.00000 -0.00014 -0.00002 -0.00022 0.00020 0.00004 0.00000 -0.00043 -0.00042 -0.00022 -0.00031 -0.00030 -0.00011 -0.00057 -0.00056 -0.00037 -0.00005 -0.00011 0.00018 -0.00010 -0.00016 0.00013 -0.00001 -0.00007 0.00022 0.00060 0.00084 0.00080 0.00067 0.00091 0.00087 0.00060 0.00084 0.00080 0.00043 0.00042 0.00022 0.00031 0.00030 0.00011 0.00058 0.00056 0.00037 0.00004 0.00010 -0.00018 0.00010 0.00016 -0.00013 0.00000 0.00006 -0.00022 -0.00080 -0.00084 -0.00060 -0.00088 -0.00092 -0.00067 -0.00080 -0.00084 -0.00060 4.19440 4.19440 2.82285 2.77429 2.82285 2.77429 2.95072 2.89167 2.91083 2.95072 2.89167 2.91083 2.09430 2.08427 2.09430 2.08427 2.08055 2.07928 2.08055 2.07928 2.08337 2.08837 2.08495 2.08495 2.08837 2.08337 1.98300 1.98299 1.86543 1.82941 1.95159 1.87862 1.93935 1.99160 1.86543 1.82941 1.95159 1.87862 1.93936 1.99160 1.93488 1.93159 1.82419 1.92065 1.94014 1.91050 1.93488 1.93159 1.82419 1.92065 1.94014 1.91050 2.00717 1.82001 1.81002 1.94655 1.93571 1.93744 2.00717 1.82001 1.81002 1.94655 1.93571 1.93744 1.92311 1.92378 1.93705 1.88488 1.91144 1.88240 1.93705 1.92378 1.92311 1.88240 1.91144 1.88488 -1.00175 -2.99258 1.12415 1.04050 -1.09578 3.13231 1.00175 2.99258 -1.12415 -1.04050 1.09577 -3.13231 0.97197 -1.17066 2.99302 2.92924 0.78661 -1.33290 -1.16162 2.97894 0.85943 -1.17976 3.03593 0.86683 3.12188 1.05438 -1.11472 0.96097 -1.10653 3.00756 0.78292 2.86150 -1.33737 2.86572 -1.33889 0.74543 -1.28963 0.78895 2.87326 -0.97197 1.17066 -2.99302 -2.92924 -0.78661 1.33290 1.16162 -2.97894 -0.85943 1.17976 -3.03592 -0.86683 -3.12188 -1.05438 1.11472 -0.96097 1.10653 -3.00755 1.33738 -2.86149 -0.78292 -0.74542 1.33890 -2.86571 -2.87325 -0.78894 1.28964 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000014 0.001724 0.000371 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.387670e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 9 10 5 7 6 8 8 9 11 7 10 12 13 15 14 16 17 18 19 20 21 22 23 24 25 26 2.2197 2.2197 1.4939 1.4682 1.4939 1.4682 1.5614 1.5302 1.5404 1.5614 1.5302 1.5404 1.1082 1.1029 1.1082 1.1029 1.1009 1.1003 1.1009 1.1003 1.1024 1.1051 1.1033 1.1033 1.1051 1.1024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 3 3 3 8 8 9 4 4 4 7 7 10 3 3 3 6 6 13 4 4 4 5 5 14 1 1 1 5 5 17 2 2 2 6 6 19 5 5 5 21 21 22 6 6 6 24 24 25 3 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 7 8 8 9 11 9 11 11 7 10 12 10 12 12 6 13 15 13 15 15 5 14 16 14 16 16 5 17 18 17 18 18 6 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 113.5945 113.5944 106.882 104.8133 111.8112 107.6323 111.1156 114.1251 106.8819 104.8132 111.8112 107.6324 111.1157 114.1252 110.8652 110.6653 104.5102 110.0533 111.1541 109.4723 110.8652 110.6653 104.5103 110.0532 111.1542 109.4723 115.0016 104.2733 103.6993 111.5352 110.9038 111.0185 115.0016 104.2732 103.6994 111.5353 110.9037 111.0186 110.1803 110.2151 110.983 107.9921 109.5306 107.861 110.983 110.2151 110.1804 107.861 109.5306 107.992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 5 5 5 8 8 8 6 6 6 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 3 8 8 8 9 9 9 4 4 4 10 10 10 12 12 12 4 4 4 7 7 7 12 12 12 4 4 4 7 7 7 10 10 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 7 7 7 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 8 9 11 6 13 15 7 10 12 5 14 16 4 14 16 4 14 16 4 14 16 1 17 18 1 17 18 1 17 18 21 22 23 21 22 23 21 22 23 3 13 15 3 13 15 3 13 15 2 19 20 2 19 20 2 19 20 24 25 26 24 25 26 24 25 -57.4035 -171.4634 64.3966 59.6277 -62.7814 179.4676 57.4037 171.4636 -64.3963 -59.6277 62.7812 -179.4677 55.7144 -67.05 171.5001 167.8509 45.0865 -76.3634 -66.5231 170.7126 49.2626 -67.5922 173.952 49.6555 178.8765 60.4207 -63.8758 55.0603 -63.3956 172.3079 44.8241 163.9039 -76.6715 164.1553 -76.7649 42.6598 -73.9246 45.1552 164.5799 -55.7145 67.0499 -171.5001 -167.8508 -45.0865 76.3635 66.5229 -170.7127 -49.2627 67.5928 -173.9514 -49.6549 -178.8761 -60.4203 63.8762 -55.0597 63.3962 -172.3073 76.6721 -163.9032 -44.8235 -42.659 76.7657 -164.1546 -164.5793 -45.1546 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 381.89333999999985 AuxInfo=1/0/N:11,12,9,10,8,7,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:26IIOOCCCCCCCCHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s6;s4s5;s1s5;s2s6;s5;s6;s7;s8;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.814091 0.000000 3.406764 5.577430 0.000000 5.577340 3.407283 2.782419 0.000000 3.128501 5.773432 1.454505 2.455442 0.000000 5.773047 3.128549 2.455432 1.454525 2.923647 0.000000 4.744155 4.519624 1.436933 2.428576 2.439414 1.554037 0.000000 4.519622 4.744581 2.428620 1.436919 1.554043 2.439410 2.860739 0.000000 2.156311 7.064116 2.323803 3.765167 1.526309 4.201148 3.671037 2.514182 0.000000 7.063877 2.156298 3.765181 2.323770 4.201197 1.526294 2.514189 3.671000 5.604568 0.000000 3.415877 6.208432 2.454999 3.034335 1.521423 3.650032 3.000385 2.540246 2.561175 4.528822 0.000000 6.207631 3.415634 3.034210 2.455012 3.649858 1.521398 2.540225 3.000298 4.528529 2.561175 4.767165 0.000000 4.916020 4.781282 2.079364 2.780422 2.743998 2.219964 1.102662 3.325610 4.099546 2.661517 2.696864 3.503422 0.000000 4.781133 4.916201 2.780577 2.079352 2.219980 2.744011 3.325715 1.102661 2.661471 4.099482 3.503438 2.696794 4.045733 0.000000 5.102542 4.944814 1.986735 3.401677 3.310988 2.226840 1.104877 3.810372 4.294675 2.984807 3.947838 2.724961 1.807109 4.070226 0.000000 4.945048 5.103219 3.401686 1.986733 2.226832 3.310999 3.810332 1.104879 2.984818 4.294646 2.724899 3.947809 4.070040 1.807093 4.826515 0.000000 2.667681 7.473103 3.309865 4.126943 2.186933 4.858692 4.552859 2.734840 1.099374 6.213922 2.930521 5.185493 4.912413 2.857950 5.281835 2.804621 0.000000 2.656559 7.077654 2.460141 4.015733 2.175264 4.224822 3.805276 2.814145 1.104732 5.726439 3.499955 4.173633 4.481900 2.530669 4.228888 3.474474 1.794921 0.000000 7.472477 2.667650 4.126755 3.309794 4.858533 2.186930 2.734602 4.552775 6.213771 1.099378 5.185424 2.930836 2.857607 4.912454 2.804407 5.281734 6.944772 6.261012 0.000000 7.077796 2.656549 4.015925 2.459784 4.224918 2.175230 2.814397 3.805023 5.726511 1.104743 4.174030 3.499882 2.531044 4.481607 3.474783 4.228522 6.261057 6.051011 1.794920 0.000000 3.097220 6.860491 2.588124 3.870717 2.172346 4.167144 3.131716 3.477676 2.957176 4.977141 1.100676 5.287811 2.655551 4.352262 3.874324 3.800874 3.510202 3.856839 5.440691 4.609267 0.000000 3.479340 6.934123 3.390998 3.702420 2.185069 4.564596 4.065666 2.982958 2.741640 5.433780 1.095505 5.612310 3.778083 3.904557 5.020232 2.789315 2.706416 3.808765 6.174472 5.013740 1.766744 0.000000 4.495271 5.486279 2.897252 2.633146 2.177093 3.315296 2.913248 2.657329 3.497150 3.864355 1.098176 4.649057 2.383780 3.736027 3.946171 2.744348 3.824816 4.333522 4.576125 3.314481 1.774895 1.767749 0.000000 5.485246 4.495066 2.632973 2.897211 3.314996 2.177073 2.657326 2.913089 3.863914 3.497157 4.648893 1.098179 3.736004 2.383691 2.744492 3.946055 4.576080 3.313988 3.825084 4.333483 5.110236 5.446578 4.786654 0.000000 6.933110 3.478888 3.702210 3.391027 4.564385 2.185035 2.982879 4.065577 5.433423 2.741694 5.612299 1.095509 3.904544 3.778010 2.789274 5.020212 6.174477 5.013332 2.706886 3.808845 6.001917 6.532254 5.446772 1.767742 0.000000 6.859845 3.096999 3.870659 2.588203 4.167045 2.172336 3.477674 3.131695 4.976901 2.957125 5.287884 1.100673 4.352241 2.655482 3.800933 3.874389 5.440879 4.608772 3.510531 3.856577 5.968230 6.002025 5.110457 1.774904 1.766752 0.000000 1.9658182 0.0938203 0.0933012 -9.95826 -9.94639 -9.94639 -9.89388 -9.89387 -0.98923 -0.94962 -0.77598 -0.73366 -0.67355 -0.66636 -0.64756 -0.63383 -0.61231 -0.58146 -0.54006 -0.49338 -0.46875 -0.46044 -0.45263 -0.44096 -0.41752 -0.41135 -0.38561 -0.37162 -0.36391 -0.36240 -0.34646 -0.34317 -0.33356 -0.33283 -0.32715 -0.32091 -0.30219 -0.26269 -0.24654 -0.22654 -0.22524 -0.22494 -0.22167 -0.20688 -0.06306 -0.06299 0.02791 0.03361 0.03414 0.03465 0.03969 0.05187 0.05373 0.08088 0.09081 0.10045 0.10080 0.10766 0.11527 0.12225 0.12453 0.13009 0.13696 0.14812 0.15523 0.16035 0.16542 0.16556 0.17876 0.18080 0.18339 0.19540 0.20461 0.20870 0.23412 0.24745 0.28117 0.28339 0.28635 0.29121 0.30586 0.30920 0.33082 0.34093 0.34953 0.35869 0.36644 0.37142 0.37861 0.40095 0.40504 0.41767 0.42378 0.46541 0.47640 0.48315 0.52515 0.52875 0.57316 0.57848 0.65091 0.68671 0.73429 0.75580 0.75847 0.79741 0.80997 0.83703 0.86162 0.88036 0.89653 0.91243 0.92624 0.93139 0.98329 1.01240 1.01799 1.02399 1.07045 1.08298 1.09601 1.10120 1.12607 1.12757 1.13997 1.14143 1.14892 1.21145 1.22922 1.24088 1.25172 1.30100 1.34200 1.47703 1.73864 1.78414 12.81582 12.89460 22.41223 22.46711 22.57120 22.59351 22.59545 22.63283 22.64703 22.65231 41.54842 41.56083 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 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5.672087 3.470192 2.838508 0.000000 3.184342 5.871606 1.493871 2.495288 0.000000 5.871602 3.184342 2.495287 1.493874 2.976424 0.000000 4.841341 4.571536 1.468160 2.454466 2.478484 1.561409 0.000000 4.571537 4.841345 2.454466 1.468160 1.561409 2.478484 2.881434 0.000000 2.219734 7.168312 2.396286 3.796322 1.530235 4.267741 3.748321 2.495418 0.000000 7.168310 2.219734 3.796322 2.396286 4.267741 1.530235 2.495418 3.748320 5.679029 0.000000 3.518754 6.279538 2.512872 3.056462 1.540413 3.699272 3.038985 2.558092 2.577092 4.594804 0.000000 6.279526 3.518749 3.056460 2.512874 3.699268 1.540412 2.558092 3.038982 4.594798 2.577094 4.822431 0.000000 5.046146 4.778549 2.128862 2.758332 2.772833 2.202916 1.108224 3.321906 4.169791 2.617332 2.721527 3.511853 0.000000 4.778547 5.046144 2.758333 2.128862 2.202916 2.772832 3.321906 1.108224 2.617331 4.169789 3.511853 2.721522 4.027875 0.000000 5.246291 4.955320 2.045344 3.426040 3.380042 2.213023 1.102949 3.850642 4.435093 2.889334 4.000586 2.741507 1.805430 4.092056 0.000000 4.955323 5.246299 3.426039 2.045344 2.213023 3.380044 3.850643 1.102949 2.889332 4.435093 2.741507 4.000583 4.092057 1.805430 4.877010 0.000000 2.710043 7.587868 3.382509 4.161853 2.188728 4.936886 4.618587 2.748419 1.100947 6.296620 2.882653 5.296416 4.941637 2.902748 5.411027 2.710574 0.000000 2.700866 7.194119 2.555809 4.044780 2.180309 4.305768 3.918103 2.768327 1.100288 5.811960 3.523062 4.252030 4.586772 2.436649 4.429819 3.336638 1.814297 0.000000 7.587863 2.710042 4.161852 3.382509 4.936885 2.188728 2.748417 4.618587 6.296619 1.100947 5.296417 2.882661 2.902743 4.941637 2.710573 5.411028 7.033323 6.348699 0.000000 7.194121 2.700867 4.044781 2.555802 4.305767 2.180307 2.768330 3.918098 5.811959 1.100288 4.252036 3.523061 2.436654 4.586765 3.336644 4.429813 6.348697 6.142284 1.814298 0.000000 3.145786 6.986709 2.662321 3.932478 2.181726 4.265373 3.227459 3.501231 2.950234 5.093682 1.102439 5.379249 2.773237 4.352566 3.986466 3.811099 3.417827 3.881145 5.619254 4.724866 0.000000 3.631557 6.951038 3.449623 3.667077 2.184160 4.580154 4.097642 2.946093 2.733886 5.474520 1.105095 5.632537 3.802267 3.869556 5.078717 2.723608 2.605528 3.790045 6.266085 5.081160 1.785844 0.000000 4.592933 5.527868 2.920392 2.639302 2.192530 3.329928 2.898543 2.686230 3.513340 3.904893 1.103259 4.677263 2.334343 3.758827 3.923407 2.822329 3.796688 4.351498 4.667441 3.375552 1.801604 1.785020 0.000000 5.527852 4.592931 2.639297 2.920398 3.329924 2.192529 2.686224 2.898546 3.904888 3.513340 4.677262 1.103259 3.758823 2.334347 2.822321 3.923412 4.667443 3.375549 3.796690 4.351497 5.171460 5.440454 4.788746 0.000000 6.951034 3.631538 3.667084 3.449624 4.580155 2.184159 2.946100 4.097641 5.474521 2.733884 5.632543 1.105096 3.869562 3.802264 2.723618 5.078716 6.266089 5.081163 2.605534 3.790045 6.054206 6.529750 5.440458 1.785021 0.000000 6.986689 3.145790 3.932471 2.662317 4.265361 2.181726 3.501229 3.227447 5.093666 2.950240 5.379242 1.102439 4.352565 2.773220 3.811100 3.986455 5.619243 4.724848 3.417842 3.881145 6.086663 6.054191 5.171459 1.801604 1.785843 0.000000 1.8922642 0.0908253 0.0902392 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= 149 149 149 149 149 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 23269 LenC2= 4768 LenP2D= 16547. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 150 RedAO= T EigKep= 2.84D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -485.717734450287 -485.763438352677 -0.045703902390 -485.908523786935 -0.145085434258 -485.915429369837 -0.006905582901 -485.918136253729 -0.002706883892 -485.918301490955 -0.000165237226 -485.918318506357 -0.000017015402 -485.918318979429 -0.000000473072 -485.918319026796 -0.000000047367 -485.918319029070 -0.000000002274 -485.918319029089 -0.000000000019 -485.918319029093 -0.000000000005 -485.918319029 12 4.681472040745e+02 -2.592747532978e+03 9.039422509502e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942777. IVT= 87902 IEndB= 87902 NGot= 939524096 MDV= 875302720 LenX= 875302720 LenY= 875279779 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.29280201e-05 3.04153609e-04 -1.55550998e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 53 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 -0.012662979 -0.006502331 -0.005285388 0.012667166 0.006499626 0.005290131 -0.006909511 -0.013434746 0.009283740 0.006918731 0.013431953 -0.009283205 -0.008737160 0.007430434 0.007172797 0.008728298 -0.007417645 -0.007175971 0.005417989 -0.010873523 -0.003516601 -0.005423758 0.010876705 0.003519509 0.005471855 0.010107585 0.013012313 -0.005468264 -0.010105001 -0.013031933 0.000534081 0.001818665 -0.011501524 -0.000537321 -0.001829176 0.011508319 0.005395930 0.001040276 -0.004446224 -0.005396046 -0.001041546 0.004446964 0.006635677 0.001206230 -0.003025558 -0.006635033 -0.001207135 0.003025168 -0.000464736 0.002093995 -0.000950854 0.001471985 0.000986019 -0.002839786 0.000463837 -0.002093377 0.000951949 -0.001472354 -0.000991984 0.002844543 -0.001658401 -0.001882828 0.000894465 -0.003154560 0.005007012 0.002181289 0.004178388 0.001452742 -0.000674389 -0.004176903 -0.001450894 0.000673203 0.003154535 -0.005003899 -0.002179382 0.001658556 0.001882844 -0.000893573 0.013434746 0.006230131 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -485.926429768502 -485.926449290696 -0.000019522194 -485.926449252639 0.000000038057 -485.926449444641 -0.000000192001 -485.926449459129 -0.000000014488 -485.926449460782 -0.000000001653 -485.926449460829 -0.000000000047 -485.926449460860 -0.000000000031 -485.926449461 8 4.676384995553e+02 -2.573130916092e+03 8.944692002167e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942777. IVT= 87902 IEndB= 87902 NGot= 939524096 MDV= 875302720 LenX= 875302720 LenY= 875279779 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= 11325 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 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 -18.781261 -18.781258 -9.985374 -9.985372 -9.961938 -9.961932 -9.953359 -9.953358 -9.898399 -9.898396 -0.969771 -0.932182 -0.771879 -0.731574 -0.666958 -0.662078 -0.644645 -0.631639 -0.608528 -0.585016 -0.538377 -0.492174 -0.462151 -0.455732 -0.450650 -0.437369 -0.413353 -0.412360 -0.383103 -0.373667 -0.364893 -0.363635 -0.343845 -0.343750 -0.335288 -0.333443 -0.324255 -0.317073 -0.300057 -0.265924 -0.246246 -0.227250 -0.225905 -0.225379 -0.222678 -0.209119 -0.076421 -0.076016 0.018941 0.032781 0.034687 0.034891 0.041166 0.046854 0.052336 0.068454 0.088616 0.092988 0.095668 0.103566 0.113077 0.118970 0.120079 0.124438 0.133431 0.140710 0.156700 0.157659 0.160843 0.163792 0.174914 0.175034 0.185000 0.189369 0.202067 0.203504 0.222102 0.235804 0.268474 0.273331 0.285123 0.285233 0.300042 0.307894 0.324884 0.334907 0.342223 0.352127 0.359470 0.365758 0.372746 0.385619 0.397412 0.416893 0.423617 0.454702 0.473147 0.474799 0.515622 0.516051 0.558290 0.584541 0.653282 0.697750 0.740606 0.755499 0.759008 0.794724 0.815932 0.840126 0.854775 0.869922 0.887004 0.912867 0.920655 0.935610 0.981842 1.005961 1.014405 1.015240 1.066764 1.079785 1.084897 1.092092 1.125677 1.132439 1.132887 1.136517 1.149137 1.201717 1.220336 1.224127 1.234317 1.293398 1.329717 1.462636 1.703426 1.768330 12.594635 12.717295 22.409247 22.465389 22.567524 22.583654 22.588342 22.623279 22.639631 22.643209 41.530732 41.548682 29.117184 29.117553 15.960564 15.960740 15.957207 15.957790 15.957342 15.957456 15.955353 15.955660 2.276446 2.620644 1.448835 1.487221 1.035051 1.224312 1.306916 1.565711 0.955346 1.053578 1.499425 1.494949 1.395990 1.125239 1.151467 1.124213 1.185561 1.090696 1.150680 1.214327 1.169058 1.381868 1.127894 1.170327 1.397972 1.144232 0.995899 1.599753 1.728832 1.998472 2.112379 0.576127 0.650800 0.668965 0.653496 2.139718 1.263919 1.213599 1.588737 0.560950 0.338095 0.316576 0.268031 1.274948 0.308929 1.600820 1.430563 1.334240 0.900427 1.278192 1.460194 1.349801 1.204989 1.123985 1.564156 1.409671 0.969200 1.088176 1.048611 1.144010 1.426124 1.218885 1.372329 1.322207 1.284563 1.300220 1.471376 1.881939 2.078347 1.761330 1.389983 1.184548 1.325145 1.220332 1.528293 1.414653 2.070896 1.906295 2.186021 2.397828 2.184546 2.725479 2.006606 1.988519 1.702749 1.919004 1.931258 2.045055 1.889979 1.980534 2.005548 1.900816 2.059369 1.854973 1.581888 1.331806 1.413919 1.483173 1.582520 2.621934 3.004093 2.669854 2.485955 2.858723 2.719397 2.889370 2.921847 2.671011 2.796705 2.903444 2.730407 2.784287 2.826848 2.639893 2.693430 2.712344 2.703494 2.675610 2.672407 2.977755 2.779542 2.746002 2.765806 3.011033 2.893054 3.121166 5.199845 5.410639 2.808322 2.812937 57.400401 57.416880 57.383337 57.389486 57.379935 57.390285 57.382105 57.396110 105.843099 105.842347 4.676384995553D+02 PT953.600S Sun Feb 4 01:29:06 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 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 0.069760 0.069763 -0.243874 -0.243885 0.443388 0.443427 -0.388852 -0.388854 -0.898562 -0.898585 -0.765557 -0.765588 0.213044 0.213033 0.230645 0.230647 0.285582 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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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.03588 0.95264 0.82099 0.98641 1.01892 0.51051 0.73678 0.79143 0.03061 0.03582 0.03702 1.03588 0.95264 0.82098 0.98641 1.01892 0.51051 0.73679 0.79143 0.03061 0.03582 0.03702 1.13243 0.85930 0.94705 0.92774 1.07278 1.03860 1.28709 0.29082 0.26985 0.43357 1.13243 0.85930 0.94705 0.92774 1.07278 1.03860 1.28709 0.29082 0.26985 0.43357 1.17453 0.81394 0.75032 0.42048 0.86299 0.72267 0.90548 -0.03989 -0.02275 0.00953 1.17453 0.81394 0.75032 0.42048 0.86299 0.72267 0.90548 -0.03989 -0.02275 0.00953 1.17440 0.81407 0.74364 0.62823 0.74248 0.94548 0.90092 0.05553 0.20400 0.14682 1.17440 0.81407 0.74364 0.62823 0.74248 0.94548 0.90092 0.05553 0.20400 0.14682 1.17444 0.81412 0.71883 0.87974 0.78494 0.90935 0.90263 0.15256 0.28140 0.23319 1.17444 0.81412 0.71883 0.87974 0.78494 0.90935 0.90263 0.15256 0.28140 0.23319 1.17421 0.81429 0.72318 0.70792 0.93478 0.92278 0.86674 0.21234 0.23133 0.13791 1.17421 0.81429 0.72318 0.70792 0.93478 0.92278 0.86674 0.21234 0.23133 0.13791 0.51450 0.27842 0.51450 0.27842 0.51395 0.25628 0.51395 0.25628 0.50846 0.21106 0.50722 0.19263 0.50846 0.21106 0.50722 0.19263 0.50556 0.23663 0.50828 0.26196 0.50917 0.25011 0.50917 0.25011 0.50828 0.26196 0.50556 0.23663 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 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 0.042999 0.042999 -0.259235 -0.259235 0.402708 0.402710 -0.355575 -0.355574 -0.851195 -0.851196 -0.725476 -0.725478 0.207084 0.207084 0.229777 0.229777 0.280473 0.300151 0.280474 0.300152 0.257807 0.229762 0.240717 0.240718 0.229763 0.257808 0.00000 2.17583868e-06 2.40316120e-06 -1.76009274e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -122.0052 -101.6638 -98.2313 -10.8445 -0.0984 3.2908 -14.7051 5.6363 9.0688 -10.8445 -0.0984 3.2908 0.7050 -1.3716 0.7599 0.0981 -0.5069 0.3150 0.1898 -0.4587 0.2918 0.0212 -6311.2461 -550.7956 -488.7423 -126.8760 164.6830 -229.1620 25.0344 44.1691 17.3158 -1084.7403 -1098.9275 -180.7021 46.3247 21.3173 -67.0785 0 -485.9264495 6.905E-9 3.385E-5 -10.9328704,4.1904269,6.7424435,-8.0626221,-0.0731556,2.446605 C01 [X(C8H14I2O2)] 0.0000022 0.0000024 -0.0000018 @ 0.000026715 0.000019048 0.000023928 -0.000026646 -0.000018976 -0.000023932 0.000046464 0.000076253 -0.000017232 -0.000046289 -0.000077081 0.000017327 -0.000008978 -0.000073820 -0.000000789 0.000008731 0.000074919 0.000000549 -0.000068042 -0.000062599 0.000044791 0.000067963 0.000062495 -0.000044761 -0.000031963 -0.000042413 -0.000045583 0.000031812 0.000042258 0.000045694 -0.000052022 -0.000003993 0.000083113 0.000052230 0.000003825 -0.000082982 0.000008974 -0.000003120 -0.000020351 -0.000008941 0.000003171 0.000020312 0.000000606 -0.000000165 -0.000016404 -0.000000612 0.000000175 0.000016389 0.000013463 0.000024728 0.000017923 0.000010022 0.000013578 0.000021420 -0.000013484 -0.000024704 -0.000017943 -0.000009909 -0.000013605 -0.000021468 -0.000009814 -0.000015732 -0.000011803 0.000000102 0.000018856 0.000000311 0.000011831 -0.000003823 -0.000020159 -0.000011836 0.000003843 0.000020182 -0.000000184 -0.000018880 -0.000000318 0.000009808 0.000015759 0.000011787 381.89333999999985 AuxInfo=1/0/N:11,12,9,10,8,7,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:26IIOOCCCCCCCCHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s6;s4s5;s1s5;s2s6;s5;s6;s7;s8;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000249123 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H14I2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 381.89333999999985 0 1 AuxInfo=1/0/N:11,12,9,10,8,7,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:26IIOOCCCCCCCCHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s6;s4s5;s1s5;s2s6;s5;s6;s7;s8;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30741.inp" -scrdir="/scratch/" chk=000249123-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 000249123 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 26 127 127 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 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 5 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 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| 0.000175 0.000065 0.008529 0.003493 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.359379e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 725.0967624017 150 334 150 46 46 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 0 381.89333999999985 AuxInfo=1/0/N:11,12,9,10,8,7,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:26IIOOCCCCCCCCHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s6;s4s5;s1s5;s2s6;s5;s6;s7;s8;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.965068 0.000000 3.470185 5.672088 0.000000 5.672086 3.470192 2.838507 0.000000 3.184343 5.871606 1.493871 2.495287 0.000000 5.871601 3.184343 2.495287 1.493874 2.976423 0.000000 4.841341 4.571537 1.468160 2.454465 2.478483 1.561409 0.000000 4.571536 4.841346 2.454465 1.468160 1.561409 2.478484 2.881434 0.000000 2.219735 7.168312 2.396285 3.796321 1.530235 4.267740 3.748320 2.495417 0.000000 7.168311 2.219734 3.796323 2.396286 4.267741 1.530236 2.495419 3.748321 5.679029 0.000000 3.518754 6.279539 2.512872 3.056462 1.540413 3.699272 3.038985 2.558092 2.577092 4.594805 0.000000 6.279526 3.518749 3.056461 2.512874 3.699268 1.540412 2.558092 3.038982 4.594799 2.577094 4.822432 0.000000 5.046146 4.778550 2.128863 2.758333 2.772833 2.202916 1.108225 3.321907 4.169791 2.617333 2.721528 3.511854 0.000000 4.778546 5.046145 2.758332 2.128862 2.202915 2.772832 3.321906 1.108225 2.617330 4.169790 3.511853 2.721523 4.027876 0.000000 5.246291 4.955320 2.045344 3.426039 3.380042 2.213022 1.102948 3.850642 4.435093 2.889334 4.000586 2.741507 1.805430 4.092055 0.000000 4.955324 5.246299 3.426038 2.045344 2.213023 3.380044 3.850643 1.102948 2.889332 4.435094 2.741506 4.000583 4.092057 1.805430 4.877009 0.000000 2.710043 7.587869 3.382508 4.161853 2.188727 4.936886 4.618587 2.748419 1.100946 6.296620 2.882653 5.296416 4.941637 2.902747 5.411027 2.710574 0.000000 2.700866 7.194120 2.555809 4.044780 2.180309 4.305768 3.918104 2.768328 1.100289 5.811961 3.523062 4.252031 4.586772 2.436649 4.429819 3.336638 1.814297 0.000000 7.587863 2.710042 4.161853 3.382509 4.936885 2.188728 2.748418 4.618587 6.296619 1.100947 5.296418 2.882661 2.902743 4.941637 2.710573 5.411028 7.033323 6.348700 0.000000 7.194121 2.700867 4.044781 2.555802 4.305767 2.180308 2.768330 3.918098 5.811959 1.100288 4.252036 3.523061 2.436654 4.586766 3.336643 4.429813 6.348697 6.142284 1.814298 0.000000 3.145786 6.986710 2.662320 3.932477 2.181726 4.265373 3.227459 3.501231 2.950234 5.093683 1.102439 5.379249 2.773237 4.352566 3.986466 3.811099 3.417827 3.881145 5.619255 4.724866 0.000000 3.631557 6.951039 3.449624 3.667077 2.184161 4.580154 4.097642 2.946093 2.733886 5.474521 1.105096 5.632538 3.802267 3.869557 5.078718 2.723609 2.605528 3.790046 6.266086 5.081160 1.785844 0.000000 4.592933 5.527868 2.920392 2.639302 2.192529 3.329928 2.898543 2.686229 3.513340 3.904893 1.103258 4.677264 2.334343 3.758827 3.923407 2.822329 3.796687 4.351498 4.667442 3.375552 1.801605 1.785020 0.000000 5.527851 4.592932 2.639297 2.920398 3.329924 2.192528 2.686224 2.898546 3.904888 3.513340 4.677262 1.103259 3.758823 2.334347 2.822320 3.923411 4.667443 3.375549 3.796689 4.351496 5.171460 5.440455 4.788746 0.000000 6.951034 3.631538 3.667085 3.449624 4.580155 2.184159 2.946100 4.097642 5.474522 2.733884 5.632543 1.105096 3.869563 3.802264 2.723617 5.078716 6.266089 5.081164 2.605534 3.790045 6.054206 6.529751 5.440459 1.785021 0.000000 6.986689 3.145790 3.932470 2.662317 4.265360 2.181725 3.501229 3.227446 5.093665 2.950241 5.379242 1.102438 4.352565 2.773220 3.811099 3.986454 5.619242 4.724847 3.417842 3.881145 6.086662 6.054190 5.171459 1.801604 1.785843 0.000000 C8H14I2O2 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 0 381.89333999999985 AuxInfo=1/0/N:11,12,9,10,8,7,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:26IIOOCCCCCCCCHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s6;s4s5;s1s5;s2s6;s5;s6;s7;s8;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8922640 0.0908253 0.0902391 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 23269 LenC2= 4768 LenP2D= 16547. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 150 RedAO= T EigKep= 2.84D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -485.738509301247 -485.778883844629 -0.040374543382 -485.914918371276 -0.136034526648 -485.923074903905 -0.008156532629 -485.926368963346 -0.003294059441 -485.926631270116 -0.000262306770 -485.926653780565 -0.000022510448 -485.926654423281 -0.000000642716 -485.926654494641 -0.000000071361 -485.926654497361 -0.000000002719 -485.926654497398 -0.000000000037 -485.926654497385 0.000000000013 -485.926654497 12 4.676379228928e+02 -2.573130004642e+03 8.944686648500e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943025. IVT= 88150 IEndB= 88150 NGot= 939524096 MDV= 875302472 LenX= 875302472 LenY= 875279531 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= 11325 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= 939523682 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=65862719. 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= 11325 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= 5.91D-15 1.23D-09 XBig12= 2.87D+02 7.14D+00. AX will form 81 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.91D-15 1.23D-09 XBig12= 3.40D+01 1.43D+00. 78 vectors produced by pass 2 Test12= 5.91D-15 1.23D-09 XBig12= 5.72D-02 4.61D-02. 78 vectors produced by pass 3 Test12= 5.91D-15 1.23D-09 XBig12= 1.88D-05 7.03D-04. 41 vectors produced by pass 4 Test12= 5.91D-15 1.23D-09 XBig12= 2.74D-09 6.80D-06. 3 vectors produced by pass 5 Test12= 5.91D-15 1.23D-09 XBig12= 9.97D-14 3.18D-08. 1 vectors produced by pass 6 Test12= 5.91D-15 1.23D-09 XBig12= 8.77D-17 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 360 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.092 -13.033 99.071 18.305 -6.581 102.899 316.014 -40.912 170.327 48.927 -22.650 175.714 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1252.900S Sun Feb 4 01:34:53 2018 -18.78128 -18.78127 -9.98539 -9.98538 -9.96194 -9.96194 -9.95337 -9.95337 -9.89840 -9.89840 -0.96978 -0.93219 -0.77188 -0.73158 -0.66696 -0.66208 -0.64465 -0.63164 -0.60853 -0.58502 -0.53838 -0.49218 -0.46215 -0.45574 -0.45065 -0.43738 -0.41337 -0.41236 -0.38311 -0.37367 -0.36490 -0.36364 -0.34385 -0.34376 -0.33529 -0.33345 -0.32426 -0.31708 -0.30006 -0.26593 -0.24625 -0.22727 -0.22592 -0.22540 -0.22270 -0.20912 -0.07643 -0.07602 0.01893 0.03275 0.03466 0.03487 0.04113 0.04686 0.05233 0.06843 0.08861 0.09298 0.09567 0.10356 0.11306 0.11897 0.12007 0.12443 0.13342 0.14070 0.15669 0.15765 0.16085 0.16379 0.17491 0.17503 0.18499 0.18936 0.20206 0.20350 0.22210 0.23580 0.26847 0.27332 0.28511 0.28522 0.30005 0.30790 0.32487 0.33489 0.34220 0.35213 0.35946 0.36575 0.37274 0.38562 0.39736 0.41688 0.42361 0.45469 0.47310 0.47473 0.51554 0.51605 0.55825 0.58452 0.65329 0.69777 0.74061 0.75540 0.75896 0.79478 0.81595 0.84013 0.85477 0.86991 0.88701 0.91279 0.92064 0.93561 0.98183 1.00596 1.01438 1.01525 1.06676 1.07978 1.08490 1.09210 1.12566 1.13242 1.13288 1.13651 1.14913 1.20172 1.22032 1.22412 1.23432 1.29340 1.32971 1.46266 1.70342 1.76834 12.59465 12.71731 22.40924 22.46538 22.56752 22.58364 22.58833 22.62328 22.63963 22.64320 41.53072 41.54867 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 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 0.042968 0.042968 -0.259116 -0.259116 0.402550 0.402550 -0.355703 -0.355702 -0.851142 -0.851142 -0.725535 -0.725537 0.207133 0.207133 0.229791 0.229791 0.280484 0.300167 0.280484 0.300168 0.257856 0.229775 0.240770 0.240771 0.229776 0.257857 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 I I O O C C C C C C C C 0.042968 0.042968 -0.259116 -0.259116 0.402550 0.402550 0.081222 0.081222 -0.270491 -0.270491 0.002867 0.002866 0.00000 -4.09082621e-06 2.22844973e-06 1.06831112e-06 2.13091682e+02 -1.30325566e+01 9.90712049e+01 1.83050347e+01 -6.58105376e+00 1.02898605e+02 -9.4468 -0.9728 -0.0004 -0.0002 0.0004 13.9247 32.0356 43.7125 53.7397 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 32.0356 43.7125 53.7387 114.5884 137.0731 177.2137 193.2488 208.3450 227.9609 249.4920 262.4736 300.9205 344.4412 390.3573 396.5569 417.4294 423.8602 470.1230 524.4328 578.9697 601.1062 663.7375 701.1593 719.2029 794.0176 797.5818 882.0102 889.6588 904.4648 917.1686 945.1170 968.1668 997.6832 1009.3901 1067.2591 1082.8636 1136.0399 1137.3502 1185.2791 1190.0804 1211.0978 1227.5382 1228.2201 1236.8654 1278.1349 1300.7747 1350.7888 1353.8613 1383.5086 1387.6855 1420.0641 1420.8201 1448.6965 1451.8883 1465.7894 1466.5779 1486.5681 1486.6721 2985.0366 2986.1526 2995.6914 2996.4594 3056.0257 3056.0669 3078.1159 3079.1404 3088.9465 3089.4663 3109.1746 3109.3034 3143.5690 3143.5715 7.9736 7.8766 8.9673 5.4878 2.9710 2.4472 5.8091 2.5479 1.3543 1.9531 1.5116 2.0971 2.2351 2.7842 1.8395 3.5447 3.5914 3.3946 3.7658 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