Gaussian 09 GINC-KIMIK2075 CBGUSER 000102157 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 438.0568575999997 0 1 AuxInfo=1/0/N:19,20,21,22,23,24,25,26,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18/E:(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)/rA:26FFFFFFFFFFFFFFFFFFCCCCCCCC/rB:;;;;;;;;;;;;;;;;;s1;s2s19;s3s4s19;s5s6s20;s7s8s9s19;s10s11s12s20;s13s14s15s21;s16s17s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32515.inp" -scrdir="/scratch/" chk=000102157.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000102157 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 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 20 20 21 22 19 20 21 21 22 22 23 23 23 24 24 24 25 25 25 26 26 26 20 21 23 22 24 25 26 1.3808 1.3763 1.3691 1.3576 1.36 1.3582 1.3488 1.355 1.3485 1.3513 1.3492 1.3533 1.3538 1.3469 1.3498 1.3538 1.349 1.3478 1.5764 1.5501 1.5353 1.5472 1.5348 1.5117 1.513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 20 20 21 2 2 2 19 19 22 3 3 3 4 4 19 5 5 5 6 6 20 7 7 7 8 8 9 10 10 10 11 11 12 13 13 13 14 14 15 16 16 16 17 17 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 20 21 23 21 23 23 19 22 24 22 24 24 4 19 25 19 25 25 6 20 26 20 26 26 8 9 19 9 19 19 11 12 20 12 20 20 14 15 21 15 21 21 17 18 22 18 22 22 105.5762 104.8152 105.3517 116.4142 114.8747 108.6618 105.7856 106.891 104.2332 115.304 112.0556 111.6241 105.2763 107.6628 105.9382 110.368 108.873 117.9017 106.2745 109.3519 106.0301 110.0372 107.4375 117.1275 106.8617 107.8855 112.1873 106.2137 110.9545 112.3957 107.932 106.2851 111.8069 107.1094 112.2913 111.1058 106.948 107.5038 110.0059 108.106 112.7496 111.296 107.5402 106.8882 110.0151 108.291 111.5158 112.3668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 21 21 21 23 23 23 1 1 1 20 20 20 23 23 23 1 1 1 20 20 20 21 21 21 2 2 2 19 19 19 24 24 24 2 2 2 19 19 19 22 22 22 3 3 3 4 4 4 19 19 19 5 5 5 6 6 6 20 20 20 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 2 22 24 2 22 24 2 22 24 3 4 25 3 4 25 3 4 25 7 8 9 7 8 9 7 8 9 5 6 26 5 6 26 5 6 26 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 -53.6626 64.2185 -166.6307 62.1136 179.9948 -50.8544 -169.269 -51.3878 77.7629 -63.4424 -177.8465 56.2077 -179.6426 65.9533 -59.9925 48.7907 -65.6135 168.4408 -55.7372 -175.1846 66.0519 59.9984 -59.449 -178.2125 -167.6134 72.9393 -45.8243 -63.3256 -179.7007 57.2577 179.4138 63.0387 -60.0029 50.0514 -66.3237 170.6347 -53.9176 67.5777 -172.4845 60.0101 -178.4946 -58.5568 -168.9417 -47.4464 72.4914 -179.4521 61.2687 -60.4093 -66.6717 174.0492 52.3712 59.9994 -59.2797 179.0422 -177.6794 -58.4455 63.3588 -64.3594 54.8746 176.6788 60.0045 179.2385 -58.9573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 156 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= 12246 NPrTT= 66976 LenC2= 10441 LenP2D= 33829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.69D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00328 0.00518 0.00773 0.01124 0.01424 0.01769 0.03753 0.03849 0.04650 0.05132 0.05422 0.07006 0.07200 0.07914 0.08128 0.08240 0.08357 0.08753 0.08785 0.09103 0.09257 0.09522 0.09649 0.09909 0.10662 0.16200 0.16453 0.17699 0.18875 0.20133 0.21513 0.21692 0.23038 0.23904 0.24360 0.24669 0.25003 0.25291 0.25428 0.25627 0.25918 0.26803 0.27464 0.27868 0.28884 0.29805 0.30628 0.31111 0.32083 0.38433 0.40314 0.44254 0.45651 0.47180 0.49715 0.50649 0.52341 0.52950 0.53096 0.53582 0.53691 0.54377 0.54512 0.54785 0.55134 0.55166 0.55401 0.55501 0.55884 0.57869 0.60527 0.72617 RFO step: Lambda=-8.46579138D-07. 1 2 0.00135027 0.00000072 0.00000068 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.72231 2.71881 2.67880 2.66676 2.68260 2.66588 2.63606 2.65491 2.63439 2.64814 2.63250 2.63826 2.64258 2.63640 2.64584 2.63694 2.64991 2.63395 3.00851 3.03823 3.01154 3.01544 3.03139 2.98548 3.00375 1.80616 1.81077 1.84967 2.06474 2.00023 1.90579 1.82228 1.81250 1.83981 2.02669 2.03966 1.89655 1.87231 1.83862 1.82442 1.92014 1.86837 2.12426 1.87965 1.82388 1.84339 1.93070 1.86191 2.11137 1.89621 1.86709 1.92266 1.88312 1.92482 1.96763 1.87403 1.87663 1.93774 1.88804 1.91750 1.96673 1.91296 1.87622 1.96110 1.88583 1.94588 1.87870 1.87299 1.90586 1.94838 1.88563 1.87697 1.97024 -1.07296 0.91069 -3.09685 0.91671 2.90036 -1.10718 -3.07849 -1.09484 1.18081 -0.71310 -2.72586 1.35312 -2.70026 1.57018 -0.63403 1.25318 -0.75957 -2.96378 -0.61143 -2.70441 1.47271 1.36861 -0.72436 -2.83043 -2.55207 1.63814 -0.46792 -1.13311 3.13171 0.93785 -3.12234 1.14248 -1.05138 0.81906 -1.19930 2.89002 -1.62590 0.44441 2.55099 0.38828 2.45860 -1.71801 2.72337 -1.48951 0.61708 -3.02850 1.09925 -0.96610 -1.04578 3.08197 1.01662 1.18151 -0.97393 -3.03928 -2.76128 -0.71118 1.36707 -0.76447 1.28563 -2.91931 1.46067 -2.77242 -0.69416 -0.00001 0.00004 0.00003 0.00012 0.00000 -0.00003 0.00006 -0.00022 0.00000 -0.00002 -0.00014 0.00010 -0.00003 -0.00013 0.00001 -0.00015 -0.00004 -0.00001 -0.00007 -0.00018 0.00003 -0.00005 -0.00003 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00011 0.00012 -0.00001 -0.00009 -0.00002 0.00009 0.00013 -0.00004 -0.00007 0.00000 -0.00002 0.00004 -0.00002 0.00005 -0.00005 0.00001 0.00001 -0.00007 -0.00003 -0.00003 0.00010 -0.00004 0.00000 0.00002 0.00002 0.00006 -0.00006 -0.00003 -0.00008 0.00002 -0.00005 0.00005 0.00009 0.00001 0.00000 0.00002 0.00005 -0.00006 -0.00001 0.00008 0.00003 -0.00010 -0.00006 -0.00005 0.00011 0.00010 0.00008 0.00006 0.00005 0.00003 0.00002 0.00005 0.00003 0.00002 0.00001 0.00002 0.00002 0.00007 0.00008 0.00007 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00005 0.00005 0.00003 -0.00001 -0.00001 -0.00003 -0.00002 -0.00003 -0.00004 0.00004 0.00003 0.00001 0.00005 0.00004 0.00002 0.00001 0.00002 0.00004 -0.00006 -0.00005 -0.00002 0.00002 0.00003 0.00005 -0.00002 0.00000 -0.00002 0.00002 0.00004 0.00003 0.00000 0.00002 0.00001 0.00004 0.00005 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00003 -0.00002 0.00002 0.00010 0.00000 0.00006 0.00005 -0.00001 0.00004 -0.00003 0.00005 0.00000 0.00002 0.00003 -0.00012 0.00006 0.00008 -0.00003 0.00003 0.00005 -0.00015 -0.00014 0.00001 0.00008 0.00004 0.00007 0.00001 0.00001 -0.00020 -0.00001 -0.00008 0.00039 -0.00016 -0.00026 0.00016 0.00011 0.00002 -0.00008 0.00008 0.00015 -0.00028 -0.00001 -0.00018 0.00016 0.00017 0.00003 0.00002 -0.00016 0.00000 0.00000 0.00008 0.00002 0.00012 0.00011 -0.00004 0.00020 -0.00040 0.00000 -0.00003 0.00001 0.00001 0.00003 -0.00001 -0.00003 0.00004 0.00022 0.00008 -0.00029 -0.00002 0.00009 0.00006 0.00010 0.00005 -0.00008 -0.00020 -0.00011 -0.00008 -0.00002 -0.00039 -0.00036 -0.00030 -0.00030 -0.00027 -0.00021 0.00048 0.00054 0.00034 0.00065 0.00071 0.00050 0.00031 0.00037 0.00016 -0.00094 -0.00115 -0.00097 -0.00072 -0.00094 -0.00076 -0.00063 -0.00085 -0.00066 0.00005 0.00000 -0.00009 0.00026 0.00020 0.00012 0.00028 0.00022 0.00014 0.00178 0.00180 0.00182 0.00149 0.00151 0.00153 0.00152 0.00154 0.00156 0.00029 0.00038 0.00046 0.00052 0.00061 0.00069 0.00057 0.00067 0.00074 -0.00002 0.00009 -0.00003 -0.00005 0.00006 -0.00006 0.00003 0.00014 0.00002 0.00008 0.00006 0.00013 0.00013 -0.00004 -0.00005 0.00008 -0.00029 -0.00006 -0.00007 -0.00028 0.00019 0.00004 -0.00032 -0.00003 -0.00034 -0.00003 -0.00002 0.00003 -0.00046 0.00016 -0.00059 -0.00015 0.00011 0.00028 -0.00021 0.00024 0.00010 -0.00034 -0.00002 0.00027 -0.00037 -0.00014 0.00050 0.00014 0.00000 -0.00012 -0.00002 0.00006 -0.00010 0.00001 0.00005 -0.00001 0.00002 0.00002 -0.00008 -0.00011 0.00004 0.00010 -0.00017 -0.00011 -0.00017 0.00035 0.00011 -0.00002 0.00010 -0.00041 0.00008 0.00002 0.00007 0.00013 -0.00006 -0.00008 0.00017 0.00013 -0.00008 -0.00008 0.00023 0.00009 -0.00027 -0.00036 -0.00008 0.00037 0.00167 0.00133 0.00130 0.00165 0.00131 0.00128 0.00169 0.00135 0.00132 0.00003 0.00003 -0.00006 0.00029 0.00029 0.00021 0.00037 0.00036 0.00028 0.00211 0.00236 0.00185 0.00191 0.00216 0.00165 0.00167 0.00192 0.00140 -0.00090 -0.00089 -0.00093 -0.00043 -0.00042 -0.00046 -0.00045 -0.00043 -0.00047 -0.00184 -0.00162 -0.00146 -0.00196 -0.00174 -0.00157 -0.00187 -0.00165 -0.00149 -0.00091 -0.00089 -0.00096 -0.00096 -0.00094 -0.00100 -0.00090 -0.00088 -0.00094 0.00067 0.00075 0.00048 0.00067 0.00075 0.00048 0.00064 0.00072 0.00045 0.00010 0.00015 0.00012 0.00019 0.00001 -0.00006 0.00012 -0.00032 0.00000 -0.00007 -0.00026 0.00021 -0.00008 -0.00026 0.00005 -0.00037 0.00000 0.00003 -0.00011 -0.00060 0.00017 -0.00051 -0.00012 0.00018 0.00029 -0.00019 0.00004 0.00009 -0.00042 0.00037 0.00011 -0.00063 0.00002 0.00061 0.00016 -0.00008 -0.00004 0.00013 -0.00023 -0.00011 -0.00016 0.00021 0.00016 0.00005 0.00004 -0.00024 -0.00010 0.00005 0.00018 -0.00015 0.00002 -0.00006 0.00031 0.00030 -0.00042 0.00010 -0.00044 0.00009 0.00003 0.00010 0.00012 -0.00009 -0.00003 0.00039 0.00021 -0.00037 -0.00010 0.00031 0.00015 -0.00017 -0.00031 -0.00016 0.00017 0.00156 0.00125 0.00128 0.00126 0.00095 0.00098 0.00139 0.00108 0.00111 0.00052 0.00057 0.00028 0.00094 0.00099 0.00071 0.00068 0.00073 0.00045 0.00117 0.00120 0.00088 0.00118 0.00122 0.00089 0.00104 0.00107 0.00074 -0.00085 -0.00089 -0.00102 -0.00018 -0.00022 -0.00034 -0.00017 -0.00021 -0.00034 -0.00006 0.00018 0.00036 -0.00046 -0.00023 -0.00004 -0.00035 -0.00011 0.00008 -0.00062 -0.00051 -0.00050 -0.00044 -0.00033 -0.00031 -0.00032 -0.00021 -0.00020 0.00065 0.00084 0.00045 0.00062 0.00081 0.00042 0.00067 0.00086 0.00047 2.72241 2.71896 2.67893 2.66695 2.68261 2.66582 2.63619 2.65458 2.63439 2.64807 2.63225 2.63847 2.64250 2.63614 2.64588 2.63657 2.64990 2.63398 3.00840 3.03763 3.01171 3.01493 3.03127 2.98566 3.00404 1.80597 1.81081 1.84976 2.06432 2.00060 1.90590 1.82165 1.81251 1.84042 2.02685 2.03958 1.89651 1.87244 1.83839 1.82431 1.91998 1.86858 2.12442 1.87970 1.82392 1.84315 1.93060 1.86196 2.11156 1.89605 1.86711 1.92260 1.88343 1.92512 1.96721 1.87413 1.87619 1.93783 1.88807 1.91759 1.96685 1.91287 1.87619 1.96149 1.88604 1.94551 1.87860 1.87331 1.90601 1.94821 1.88532 1.87681 1.97040 -1.07140 0.91194 -3.09557 0.91797 2.90131 -1.10620 -3.07710 -1.09375 1.18192 -0.71259 -2.72529 1.35340 -2.69931 1.57117 -0.63333 1.25386 -0.75884 -2.96333 -0.61026 -2.70320 1.47359 1.36980 -0.72315 -2.82954 -2.55103 1.63921 -0.46718 -1.13396 3.13082 0.93683 -3.12252 1.14226 -1.05173 0.81889 -1.19951 2.88968 -1.62596 0.44459 2.55136 0.38782 2.45837 -1.71805 2.72302 -1.48961 0.61715 -3.02912 1.09874 -0.96660 -1.04621 3.08165 1.01631 1.18119 -0.97414 -3.03948 -2.76064 -0.71034 1.36752 -0.76386 1.28644 -2.91888 1.46134 -2.77156 -0.69369 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000219 0.000056 0.004301 0.001350 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.066425e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 20 20 21 22 19 20 21 21 22 22 23 23 23 24 24 24 25 25 25 26 26 26 20 21 23 22 24 25 26 1.4406 1.4387 1.4176 1.4112 1.4196 1.4107 1.3949 1.4049 1.3941 1.4013 1.3931 1.3961 1.3984 1.3951 1.4001 1.3954 1.4023 1.3938 1.592 1.6078 1.5936 1.5957 1.6041 1.5798 1.5895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 1 1 1 20 20 21 2 2 2 19 19 22 3 3 3 4 4 19 5 5 5 6 6 20 7 7 7 8 8 9 10 10 10 11 11 12 13 13 13 14 14 15 16 16 16 17 17 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 20 21 23 21 23 23 19 22 24 22 24 24 4 19 25 19 25 25 6 20 26 20 26 26 8 9 19 9 19 19 11 12 20 12 20 20 14 15 21 15 21 21 17 18 22 18 22 22 103.4855 103.7497 105.9785 118.3008 114.6047 109.1939 104.4091 103.8485 105.4132 116.1209 116.864 108.6642 107.2754 105.3452 104.5316 110.0161 107.0497 121.7112 107.6958 104.5004 105.6185 110.6212 106.6796 120.9728 108.6446 106.9765 110.1601 107.8949 110.284 112.7368 107.3738 107.5228 111.0243 108.1768 109.8644 112.6851 109.6045 107.4998 112.3626 108.0502 111.4906 107.6415 107.3146 109.1976 111.6338 108.0387 107.5426 112.8862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 1 1 1 21 21 21 23 23 23 1 1 1 20 20 20 23 23 23 1 1 1 20 20 20 21 21 21 2 2 2 19 19 19 24 24 24 2 2 2 19 19 19 22 22 22 3 3 3 4 4 4 19 19 19 5 5 5 6 6 6 20 20 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 2 22 24 2 22 24 2 22 24 3 4 25 3 4 25 3 4 25 7 8 9 7 8 9 7 8 9 5 6 26 5 6 26 5 6 26 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 -61.4759 52.1787 -177.4362 52.5237 166.1784 -63.4366 -176.3843 -62.7297 67.6554 -40.8579 -156.18 77.528 -154.7132 89.9646 -36.3273 71.8021 -43.5201 -169.812 -35.0324 -154.9511 84.3803 78.4157 -41.5029 -162.1715 -146.2226 93.8587 -26.8099 -64.9225 179.4335 53.7346 -178.8968 65.4592 -60.2398 46.9289 -68.7151 165.586 -93.1574 25.4628 146.1611 22.2469 140.8672 -98.4345 156.0374 -85.3424 35.3559 -173.5202 62.9825 -55.3537 -59.9186 176.5841 58.248 67.6955 -55.8018 -174.1379 -158.2098 -40.7477 78.3275 -43.8012 73.661 -167.2639 83.69 -158.8478 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 438.0568575999997 AuxInfo=1/0/N:19,20,21,22,23,24,25,26,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18/E:(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)/rA:26FFFFFFFFFFFFFFFFFFCCCCCCCC/rB:;;;;;;;;;;;;;;;;;s1;s2s19;s3s4s19;s5s6s20;s7s8s9s19;s10s11s12s20;s13s14s15s21;s16s17s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.612576 0.000000 2.702299 4.196939 0.000000 3.527224 3.627697 2.167316 0.000000 4.197383 2.759102 6.137949 5.330639 0.000000 3.589617 3.541579 5.244583 4.733005 2.174775 0.000000 2.696161 4.174074 3.903245 4.215194 4.104248 2.214999 0.000000 3.524559 4.276659 3.359328 2.764562 4.565549 2.955747 2.171511 0.000000 2.794665 4.751845 2.256010 3.244523 5.699692 4.106162 2.180545 2.162158 0.000000 4.101808 2.650203 4.050422 2.209058 4.010882 4.256312 4.810198 3.599140 4.796615 0.000000 4.745667 2.784891 5.667736 4.106039 2.409374 3.344026 4.866582 4.172717 5.745159 2.183848 0.000000 4.239869 3.505021 4.483323 2.896041 3.453667 2.838191 3.608112 2.212908 4.136661 2.164067 2.173998 0.000000 3.422089 2.226164 3.496679 2.793118 4.844399 5.313660 5.379436 4.823173 5.021696 2.370932 3.888239 4.190886 0.000000 2.662019 3.173884 2.739460 3.532190 5.808749 5.843224 5.191151 5.207998 4.463364 4.172532 5.569781 5.443545 2.170184 0.000000 4.133003 4.161963 2.708101 2.686600 6.723540 6.659440 6.048287 5.232981 4.863728 3.678963 5.674216 5.273179 2.180282 2.183076 0.000000 2.191995 3.446227 4.723795 5.273816 3.490125 2.747934 2.405206 4.203815 3.869682 5.339685 5.071130 4.815578 5.148989 4.680141 6.264857 0.000000 4.131202 4.165570 6.635622 6.669314 2.692032 2.685876 3.732291 5.336864 5.685425 6.078682 4.980039 5.297822 6.308539 6.371774 7.866926 2.180184 0.000000 3.123080 2.683466 5.730328 5.849200 2.751053 3.518041 4.224528 5.478282 5.552824 5.181061 4.537864 5.227153 4.705040 4.676235 6.370627 2.170144 2.185794 0.000000 1.380810 2.357938 2.359049 2.389725 3.804300 3.037530 2.395877 2.383513 2.398571 2.964190 3.781764 2.938950 3.007167 3.047421 3.786942 2.887492 4.452546 3.719311 0.000000 2.358142 1.376306 3.806684 3.093278 2.374415 2.382919 3.025026 3.000880 3.810567 2.392157 2.397254 2.383862 2.937926 3.761468 4.489312 2.992503 3.780011 3.023250 1.576447 0.000000 2.324633 2.988836 1.369146 1.357644 5.031790 4.472894 3.708629 2.999516 2.763437 2.748654 4.370458 3.467075 2.349052 2.381990 2.364122 4.316218 5.954754 4.928257 1.550063 2.657440 0.000000 2.985215 2.350588 4.997191 4.509514 1.360025 1.358190 2.820764 3.542110 4.403308 3.739056 2.836480 3.047892 4.375344 4.963584 5.983335 2.350348 2.367740 2.378663 2.638906 1.547150 4.041792 0.000000 2.320822 3.749874 2.711638 2.919991 4.387722 2.826127 1.348762 1.355016 1.348499 3.888628 4.499877 3.006317 4.443365 4.346692 4.859096 3.113694 4.653248 4.600980 1.535285 2.622673 2.506546 3.127241 0.000000 3.720506 2.299652 4.349336 2.830296 2.811070 2.974585 3.923224 3.030950 4.480685 1.351322 1.349227 1.353321 3.127068 4.598774 4.637029 4.440727 4.911285 4.364539 2.580255 1.534758 3.088057 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99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.36465 -24.36438 -24.36248 -24.36246 -24.36172 -24.35999 -24.35944 -24.35936 -24.35873 -24.35820 -24.35783 -24.35781 -24.35645 -24.35623 -24.35541 -24.35375 -24.35152 -24.35050 -10.21867 -10.21712 -10.21246 -10.21185 -10.17333 -10.17076 -10.13004 -10.12828 -1.29840 -1.29145 -1.28896 -1.28745 -1.25858 -1.25459 -1.23267 -1.21684 -1.20284 -1.19510 -1.19462 -1.19271 -1.19047 -1.18904 -1.18714 -1.18461 -1.18289 -1.17922 -0.87536 -0.82096 -0.78501 -0.77398 -0.69777 -0.69470 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AuxInfo=1/0/N:19,20,21,22,23,24,25,26,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18/E:(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)/rA:26FFFFFFFFFFFFFFFFFFCCCCCCCC/rB:;;;;;;;;;;;;;;;;;s1;s2s19;s3s4s19;s5s6s20;s7s8s9s19;s10s11s12s20;s13s14s15s21;s16s17s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.695485 0.000000 2.517986 4.024650 0.000000 3.609889 3.943051 2.277948 0.000000 4.173255 2.735354 6.153204 5.761597 0.000000 3.531410 3.649906 5.498502 5.200411 2.285341 0.000000 2.601622 4.418517 3.916838 4.189027 4.567818 2.646396 0.000000 3.619131 4.271710 4.083313 3.046707 4.496785 2.983706 2.274363 0.000000 3.101326 4.877729 2.633557 2.681537 5.934315 4.419415 2.241621 2.262918 0.000000 4.250392 3.167184 4.329944 2.551719 4.115086 4.120594 4.528943 2.804342 4.134350 0.000000 4.756682 2.531787 5.661353 4.476247 2.747522 3.976046 5.459539 4.309986 5.814322 2.251710 0.000000 4.645747 3.595308 5.709356 4.391684 2.791532 2.640827 4.176919 2.751809 4.818910 2.256313 2.259011 0.000000 4.077069 2.632355 3.629162 2.850006 5.035062 5.661815 5.733328 4.847714 5.082352 2.773385 3.231520 4.592280 0.000000 3.073022 2.689661 2.817049 3.643562 5.397198 5.845805 5.456603 5.495271 5.008814 4.432925 4.696401 5.800720 2.282773 0.000000 4.369195 4.223106 2.674021 2.748141 6.821342 6.949826 6.139772 5.576960 4.858731 4.307048 5.382484 6.292302 2.256841 2.262119 0.000000 2.637010 3.918303 5.096066 5.914422 3.609143 2.696825 2.879786 4.587655 4.754102 5.760272 5.589658 5.034475 6.193818 5.322290 6.935178 0.000000 4.270766 4.103762 6.751644 7.140573 2.572967 2.905101 4.617506 5.678649 6.519928 6.197010 5.206106 4.955261 6.716548 6.206648 8.023459 2.253498 0.000000 2.869353 2.677771 5.183330 5.951569 3.021046 3.646104 4.479416 5.496497 5.791570 5.519430 4.722063 5.141493 5.158094 4.163298 6.198669 2.273550 2.262650 0.000000 1.440583 2.396766 2.408451 2.475791 3.859270 3.165793 2.453133 2.462888 2.490061 2.876993 3.800387 3.521906 3.308221 3.190670 3.924298 3.460512 4.741472 3.658772 0.000000 2.383175 1.438732 3.846264 3.437736 2.386591 2.474276 3.246727 2.915762 3.886562 2.479914 2.456126 2.499966 3.213066 3.572601 4.648417 3.423579 3.885847 3.088541 1.592036 0.000000 2.400246 2.983597 1.417560 1.411187 5.121668 4.725402 3.755143 3.334613 2.748610 2.961020 4.290598 4.479227 2.476392 2.461141 2.407691 4.900843 6.188232 4.741083 1.607764 2.747093 0.000000 2.910889 2.390657 5.025393 4.901425 1.419573 1.410725 3.211664 3.527349 4.671815 3.802913 3.221636 2.794273 4.721812 4.761189 6.146402 2.471675 2.415903 2.488484 2.705138 1.595704 4.164082 0.000000 2.424645 3.860317 3.022094 2.822397 4.568246 3.055298 1.394943 1.404916 1.394062 3.378401 4.714300 3.624617 4.620003 4.678017 4.996838 3.739003 5.264292 4.732534 1.593638 2.680850 2.609466 3.316639 0.000000 3.879847 2.422812 4.756681 3.519151 2.723890 3.063811 4.189577 2.919061 4.504446 1.401335 1.393061 1.396107 3.223361 4.487584 5.025468 4.839509 4.929211 4.501355 2.723215 1.604144 3.423612 2.599594 3.384323 0.000000 3.268599 2.830922 2.372605 2.407225 5.436205 5.667710 5.166198 4.696537 4.322879 3.405158 4.210948 5.146609 1.398394 1.395124 1.400118 5.709493 6.657408 4.895229 2.784078 3.306167 1.579848 4.780718 4.102125 3.839183 0.000000 2.874907 3.027129 5.351766 5.851092 2.399324 2.409132 3.594474 4.692709 5.290516 5.212995 4.564956 4.380716 5.563967 4.941757 6.699910 1.395409 1.402270 1.393827 3.415798 2.771904 4.832217 1.589517 4.086402 4.092319 5.358375 0.000000 0.2842603 0.1849034 0.1804056 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 252 253 253 253 253 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 66976 LenC2= 10216 LenP2D= 32911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.82D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 252 253 253 253 253 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2099.43809436532 -2099.32357163761 0.114522727708 -2099.89091751793 -0.567345880324 -2099.89872241002 -0.007804892086 -2099.90454400784 -0.005821597817 -2099.90488428061 -0.000340272769 -2099.90489560084 -0.000011320237 -2099.90518919980 -0.000293598957 -2099.90519048218 -0.000001282378 -2099.90519060901 -0.000000126834 -2099.90519103627 -0.000000427256 -2099.90519105182 -0.000000015549 -2099.90519105340 -0.000000001580 -2099.90519105346 -0.000000000061 -2099.90519105343 0.000000000026 -2099.90519105 15 2.094922834745e+03 -1.192331656717e+04 4.259041475274e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224522 IEndB= 224522 NGot= 402653184 MDV= 402513163 LenX= 402513163 LenY= 402445122 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 6.14749721e-02 5.31878235e-02 6.94067847e-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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 -0.011953104 -0.016601282 0.038431678 0.011999578 0.017251189 0.041381072 -0.025114932 -0.032618449 0.014117922 -0.021450106 0.006924469 -0.040846389 0.020767399 0.041649470 0.006610775 0.018788923 -0.006288001 -0.043179595 0.026009340 -0.031636026 0.005607425 -0.008190413 0.004809799 -0.040191687 -0.014001956 -0.041366458 0.002462871 -0.023344838 0.032082041 0.007321737 0.020074683 0.037299464 0.003633736 0.010020392 -0.004263083 -0.040551269 -0.005500125 0.042656080 0.008575481 0.007718272 -0.026847413 0.038427610 -0.042324656 -0.001852111 -0.010003036 0.007586595 -0.043038036 0.005935876 0.042242049 0.001194726 -0.009636824 -0.006798828 0.026730020 0.038836932 0.003640867 0.011590584 -0.011017081 -0.010680207 -0.015041561 -0.018003665 0.008099252 -0.003164515 0.001550332 -0.010587327 -0.001353045 0.004704475 -0.002956490 0.004640097 -0.008402996 0.007142710 -0.003717097 -0.008170957 0.005733861 0.010834754 0.005156939 -0.006920937 -0.009875614 0.007248639 0.043179595 0.021790213 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2100.00469369825 -2100.00472452838 -0.000030830133 -2100.00472304532 0.000001483060 -2100.00472532507 -0.000002279750 -2100.00472533019 -0.000000005123 -2100.00472533895 -0.000000008757 -2100.00472533930 -0.000000000351 -2100.00472533921 0.000000000096 -2100.00472534 8 2.091660221258e+03 -1.163291809235e+04 4.116297863857e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224522 IEndB= 224522 NGot= 402653184 MDV= 402513163 LenX= 402513163 LenY= 402445122 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 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 V V V V V V V V V V V V V V V V V -24.370341 -24.367339 -24.367017 -24.366907 -24.366779 -24.365120 -24.364900 -24.364577 -24.364458 -24.363928 -24.362707 -24.362671 -24.362309 -24.360660 -24.359523 -24.358856 -24.358649 -24.355902 -10.229696 -10.227582 -10.221123 -10.219574 -10.182210 -10.182095 -10.144068 -10.143327 -1.265863 -1.261390 -1.257780 -1.255661 -1.226379 -1.225427 -1.205553 -1.192875 -1.183731 -1.182240 -1.180341 -1.178852 -1.177737 -1.176540 -1.172238 -1.171997 -1.168359 -1.167003 -0.859836 -0.806112 -0.768253 -0.758439 -0.692870 -0.687559 -0.662231 -0.639380 -0.621312 -0.611015 -0.603065 -0.597258 -0.592296 -0.585520 -0.584356 -0.580902 -0.580234 -0.576287 -0.574600 -0.562555 -0.558830 -0.553363 -0.542424 -0.540412 -0.529151 -0.465325 -0.464937 -0.459672 -0.457355 -0.453418 -0.450943 -0.449715 -0.447137 -0.445673 -0.443933 -0.440837 -0.439723 -0.436842 -0.435093 -0.431227 -0.429887 -0.428271 -0.423311 -0.418501 -0.416772 -0.416028 -0.412938 -0.411357 -0.408881 -0.407579 -0.405912 -0.403535 -0.402521 -0.400339 -0.399218 -0.397981 -0.394943 -0.391758 -0.386999 -0.371489 -0.367726 -0.128912 -0.123738 -0.089959 -0.076277 -0.053980 -0.046437 -0.038027 -0.022416 -0.015507 -0.010709 -0.005757 -0.002769 0.003835 0.024353 0.031872 0.042233 0.043953 0.046180 0.063875 0.080366 0.085559 0.101566 0.120704 0.138328 0.151400 0.184506 0.185459 0.206481 0.214757 0.227808 0.244652 0.249271 0.251707 0.256879 0.266532 0.293100 0.310628 0.316265 0.324943 0.338334 0.354101 0.367862 0.373483 0.387926 0.403675 0.434883 0.447832 0.462860 0.483781 0.528804 0.596297 0.608577 0.620188 0.635214 0.664885 0.674645 0.685558 0.694501 0.699346 0.722248 0.723147 0.725454 0.740912 0.762078 0.767902 0.778754 0.788923 0.797910 0.802354 0.811943 0.822622 0.825403 0.836634 0.849268 0.867643 0.888624 0.900633 0.914107 0.918540 0.929147 0.943890 0.947308 0.962239 0.972707 0.985213 0.991000 1.007846 1.019956 1.029997 1.048639 1.052076 1.065400 1.076806 1.086747 1.096217 1.099421 1.112712 1.134373 1.139764 1.144463 1.149861 1.180926 1.186035 1.210019 1.229524 1.246729 1.260313 1.285868 1.290911 1.312284 1.327616 1.748351 1.774041 1.810227 1.827113 1.838727 1.840548 1.857809 1.884533 1.911926 1.927631 1.961450 2.025810 2.047054 2.077487 2.126039 2.145247 2.182398 2.222193 22.093149 22.199979 22.267263 22.287697 22.346331 22.398668 22.445843 22.476370 52.846216 52.857780 52.874373 52.883279 52.887695 52.889497 52.892808 52.902719 52.915303 52.923756 52.943975 52.962419 52.967791 52.979959 53.001475 53.006581 53.027391 53.035775 37.165968 37.165763 37.165578 37.165517 37.166018 37.165600 37.166463 37.166289 37.165945 37.166060 37.166058 37.165811 37.166029 37.165974 37.166150 37.166024 37.166148 37.166266 15.964754 15.964842 15.964486 15.964908 15.960898 15.961444 15.958854 15.958691 3.203782 3.261582 3.235847 3.240500 3.463255 3.450568 3.528794 3.685944 3.840268 3.823375 3.868230 3.850718 3.825224 3.882242 3.877820 3.883064 3.926194 3.917236 2.142984 2.302453 2.392178 2.341301 2.830126 2.678621 2.737372 2.832782 2.199662 2.277255 2.328297 2.528986 2.553912 2.751284 2.676734 2.769632 2.600860 2.781269 2.728464 2.765855 2.793677 2.853884 2.660734 2.881079 2.856805 2.954686 2.994473 3.052019 3.044422 3.077205 3.106402 3.108341 3.135489 3.157849 3.162096 3.167478 3.170160 3.205658 3.219451 3.203835 3.261457 3.302083 3.337810 3.338174 3.424473 3.354230 3.369579 3.369464 3.391746 3.455302 3.417524 3.440537 3.453973 3.519717 3.544282 3.552716 3.551638 3.576445 3.191155 3.281460 3.219396 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0.48125 1.13105 0.86118 1.03452 0.91293 1.40799 1.32006 1.17716 0.48810 0.44056 0.35208 1.13105 0.86116 1.03663 0.90747 1.23291 1.26817 1.40568 0.37779 0.40575 0.47591 1.13104 0.86117 1.03369 0.91491 1.12547 1.41414 1.36871 0.32439 0.49129 0.46372 1.13105 0.86116 1.03640 0.91004 1.41094 1.12052 1.37281 0.48567 0.31962 0.45515 1.13105 0.86116 1.03511 0.91324 1.28920 1.41643 1.20104 0.41329 0.48510 0.36418 1.13105 0.86118 1.03418 0.91423 1.40870 1.11133 1.38617 0.48653 0.31654 0.47762 1.13105 0.86117 1.03608 0.90945 1.36535 1.40979 1.12938 0.46087 0.48847 0.32614 1.13105 0.86117 1.03604 0.91042 1.08086 1.41084 1.41190 0.30347 0.48274 0.48729 1.13105 0.86118 1.03529 0.91197 1.41529 1.07821 1.41173 0.48804 0.29888 0.48860 1.13105 0.86118 1.03582 0.91065 1.09354 1.39768 1.41206 0.31274 0.47838 0.48771 1.13105 0.86117 1.03609 0.90899 1.36271 1.39567 1.14705 0.45897 0.48082 0.33386 1.17459 0.81369 0.75157 0.63203 0.86700 0.82804 0.75544 0.01758 0.04300 0.05399 1.17459 0.81370 0.75203 0.63022 0.87905 0.84553 0.72692 0.03111 0.04380 0.04549 1.17473 0.81371 0.78962 0.46083 0.84587 0.76482 0.75333 0.07325 0.04729 0.04362 1.17474 0.81368 0.78865 0.46421 0.85954 0.71818 0.78494 0.06064 0.03935 0.06699 1.17482 0.81384 0.81528 0.27516 0.71939 0.77099 0.80783 0.07090 0.07439 0.08577 1.17481 0.81384 0.81303 0.28305 0.71718 0.79198 0.78690 0.07120 0.07473 0.08083 1.17481 0.81386 0.81660 0.29586 0.74112 0.77892 0.78189 0.05959 0.08174 0.08536 1.17482 0.81389 0.81789 0.28360 0.74695 0.74821 0.80334 0.06510 0.08157 0.08578 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 F F F F F F F F F F F F F F F F F F C C C C C C C C -0.126741 -0.125823 -0.117762 -0.114156 -0.119796 -0.113640 -0.109565 -0.125623 -0.102521 -0.128531 -0.103364 -0.109794 -0.127523 -0.117738 -0.115793 -0.120236 -0.120819 -0.116397 0.063073 0.057548 0.232934 0.229085 0.391631 0.392453 0.370246 0.378853 0.00000 -3.35236437e-02 -1.21002910e-02 -1.09062600e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0852 -0.0308 -0.2772 0.2916 -148.1348 -146.3605 -145.8595 -0.6696 0.0314 0.2441 -1.3499 0.4244 0.9254 -0.6696 0.0314 0.2441 0.4682 -0.5513 1.1517 -0.4123 1.5705 0.5168 -0.2068 -0.3684 -0.5675 0.1905 -3603.2396 -1708.1279 -1589.1357 -16.6978 1.1994 -6.7123 -15.7221 5.1916 -13.1946 -880.4181 -854.3421 -537.4193 -4.5099 0.3958 -6.2637 0 -2100.0047253 7.828E-9 7.812E-5 -1.0035827,0.315559,0.6880237,-0.4978417,0.0233537,0.1814576 C01 [X(C8F18)] -0.0335236 -0.0121003 -0.1090626 @ -0.000067875 0.000026884 0.000036874 0.000015360 -0.000115076 0.000104704 0.000019750 -0.000013810 0.000043990 -0.000025550 -0.000012795 -0.000122402 0.000046675 -0.000023596 0.000025767 -0.000014177 0.000014391 0.000012415 0.000033918 -0.000045169 -0.000003105 0.000004969 -0.000139532 0.000173120 -0.000019197 0.000001300 0.000036253 0.000038927 0.000011838 -0.000029359 -0.000003389 -0.000112235 -0.000088484 0.000010489 0.000011973 -0.000124524 -0.000005414 -0.000018451 0.000015254 0.000002674 0.000021692 -0.000130156 -0.000007107 0.000008888 -0.000003938 -0.000018926 0.000151827 -0.000040985 -0.000057973 0.000050042 0.000020254 0.000069486 -0.000000818 0.000017431 -0.000096051 0.000006687 0.000029495 0.000002985 0.000027740 -0.000072879 0.000145633 0.000053080 0.000085235 -0.000088087 -0.000008266 -0.000093602 -0.000054832 0.000179576 -0.000239639 -0.000029372 0.000053598 0.000243161 0.000065263 0.000062231 0.000095556 0.000031819 -0.000191996 0.000009566 438.0568575999997 AuxInfo=1/0/N:19,20,21,22,23,24,25,26,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18/E:(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)/rA:26FFFFFFFFFFFFFFFFFFCCCCCCCC/rB:;;;;;;;;;;;;;;;;;s1;s2s19;s3s4s19;s5s6s20;s7s8s9s19;s10s11s12s20;s13s14s15s21;s16s17s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000102157 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8F18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 438.0568575999997 0 1 AuxInfo=1/0/N:19,20,21,22,23,24,25,26,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18/E:(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)/rA:26FFFFFFFFFFFFFFFFFFCCCCCCCC/rB:;;;;;;;;;;;;;;;;;s1;s2s19;s3s4s19;s5s6s20;s7s8s9s19;s10s11s12s20;s13s14s15s21;s16s17s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5859.inp" -scrdir="/scratch/" chk=000102157-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000102157 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 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 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| 0.000250 0.000105 0.013486 0.004859 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.235405e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3324.9552287095 260 624 260 105 105 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 0 438.0568575999997 AuxInfo=1/0/N:19,20,21,22,23,24,25,26,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18/E:(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)/rA:26FFFFFFFFFFFFFFFFFFCCCCCCCC/rB:;;;;;;;;;;;;;;;;;s1;s2s19;s3s4s19;s5s6s20;s7s8s9s19;s10s11s12s20;s13s14s15s21;s16s17s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.695485 0.000000 2.517986 4.024650 0.000000 3.609889 3.943051 2.277949 0.000000 4.173255 2.735353 6.153204 5.761597 0.000000 3.531410 3.649906 5.498503 5.200411 2.285341 0.000000 2.601623 4.418517 3.916839 4.189027 4.567818 2.646396 0.000000 3.619131 4.271710 4.083313 3.046707 4.496785 2.983707 2.274363 0.000000 3.101326 4.877728 2.633557 2.681537 5.934315 4.419415 2.241621 2.262918 0.000000 4.250393 3.167184 4.329944 2.551719 4.115086 4.120594 4.528943 2.804342 4.134350 0.000000 4.756683 2.531787 5.661353 4.476248 2.747521 3.976045 5.459539 4.309986 5.814321 2.251710 0.000000 4.645748 3.595308 5.709357 4.391684 2.791532 2.640827 4.176919 2.751808 4.818910 2.256314 2.259011 0.000000 4.077070 2.632355 3.629163 2.850007 5.035061 5.661815 5.733329 4.847714 5.082352 2.773385 3.231521 4.592281 0.000000 3.073022 2.689661 2.817049 3.643563 5.397198 5.845805 5.456604 5.495271 5.008814 4.432925 4.696401 5.800720 2.282773 0.000000 4.369195 4.223106 2.674021 2.748141 6.821342 6.949826 6.139773 5.576960 4.858731 4.307047 5.382484 6.292302 2.256841 2.262120 0.000000 2.637010 3.918303 5.096066 5.914422 3.609143 2.696826 2.879786 4.587655 4.754102 5.760273 5.589658 5.034475 6.193818 5.322290 6.935178 0.000000 4.270766 4.103761 6.751644 7.140573 2.572967 2.905101 4.617506 5.678649 6.519927 6.197010 5.206105 4.955261 6.716548 6.206647 8.023458 2.253498 0.000000 2.869353 2.677771 5.183330 5.951569 3.021046 3.646104 4.479416 5.496496 5.791570 5.519430 4.722063 5.141493 5.158094 4.163297 6.198669 2.273550 2.262650 0.000000 1.440583 2.396766 2.408451 2.475791 3.859270 3.165793 2.453133 2.462888 2.490061 2.876992 3.800387 3.521906 3.308221 3.190670 3.924298 3.460512 4.741471 3.658772 0.000000 2.383176 1.438732 3.846265 3.437736 2.386591 2.474276 3.246727 2.915761 3.886562 2.479914 2.456126 2.499966 3.213066 3.572601 4.648417 3.423580 3.885847 3.088542 1.592037 0.000000 2.400246 2.983598 1.417560 1.411187 5.121669 4.725403 3.755143 3.334613 2.748610 2.961020 4.290599 4.479228 2.476392 2.461141 2.407690 4.900843 6.188232 4.741083 1.607764 2.747094 0.000000 2.910889 2.390656 5.025393 4.901425 1.419573 1.410726 3.211664 3.527349 4.671815 3.802913 3.221636 2.794274 4.721812 4.761189 6.146401 2.471675 2.415903 2.488484 2.705137 1.595703 4.164081 0.000000 2.424645 3.860317 3.022095 2.822397 4.568247 3.055298 1.394944 1.404915 1.394061 3.378401 4.714300 3.624617 4.620003 4.678018 4.996838 3.739003 5.264292 4.732534 1.593638 2.680850 2.609466 3.316638 0.000000 3.879848 2.422813 4.756682 3.519152 2.723891 3.063811 4.189577 2.919061 4.504447 1.401335 1.393061 1.396107 3.223361 4.487585 5.025467 4.839510 4.929211 4.501355 2.723215 1.604143 3.423613 2.599594 3.384323 0.000000 3.268599 2.830922 2.372605 2.407225 5.436204 5.667709 5.166198 4.696536 4.322879 3.405157 4.210949 5.146608 1.398394 1.395125 1.400118 5.709493 6.657407 4.895229 2.784077 3.306167 1.579848 4.780717 4.102125 3.839183 0.000000 2.874907 3.027128 5.351766 5.851092 2.399323 2.409132 3.594474 4.692709 5.290516 5.212995 4.564955 4.380716 5.563967 4.941757 6.699910 1.395409 1.402270 1.393827 3.415798 2.771904 4.832218 1.589517 4.086403 4.092319 5.358375 0.000000 C8F18 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 0 438.0568575999997 AuxInfo=1/0/N:19,20,21,22,23,24,25,26,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18/E:(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)/rA:26FFFFFFFFFFFFFFFFFFCCCCCCCC/rB:;;;;;;;;;;;;;;;;;s1;s2s19;s3s4s19;s5s6s20;s7s8s9s19;s10s11s12s20;s13s14s15s21;s16s17s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2842602 0.1849034 0.1804057 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= 12246 NPrTT= 66976 LenC2= 10216 LenP2D= 32911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.82D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 254 254 254 254 254 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2099.45247850273 -2099.12868496011 0.323793542620 -2099.96591126970 -0.837226309583 -2099.99366478222 -0.027753512529 -2100.00408988023 -0.010425098011 -2100.00471025192 -0.000620371685 -2100.00474781048 -0.000037558560 -2100.00475391589 -0.000006105410 -2100.00463310200 0.000120813891 -2100.00463458645 -0.000001484450 -2100.00463460519 -0.000000018744 -2100.00463512284 -0.000000517653 -2100.00463513265 -0.000000009807 -2100.00463513338 -0.000000000730 -2100.00463513353 -0.000000000149 -2100.00463513356 -0.000000000026 -2100.00463513 16 2.091660742730e+03 -1.163291872117e+04 4.116298114598e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224938 IEndB= 224938 NGot= 402653184 MDV= 402512747 LenX= 402512747 LenY= 402444706 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 81 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 81 NMatS0= 81 NMatT0= 0 NMatD0= 81 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.01D-14 1.23D-09 XBig12= 9.29D+01 2.19D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.01D-14 1.23D-09 XBig12= 4.58D+01 7.04D-01. 78 vectors produced by pass 2 Test12= 2.01D-14 1.23D-09 XBig12= 2.90D-01 5.79D-02. 78 vectors produced by pass 3 Test12= 2.01D-14 1.23D-09 XBig12= 7.86D-04 3.11D-03. 78 vectors produced by pass 4 Test12= 2.01D-14 1.23D-09 XBig12= 4.06D-07 5.32D-05. 30 vectors produced by pass 5 Test12= 2.01D-14 1.23D-09 XBig12= 1.16D-10 7.54D-07. 3 vectors produced by pass 6 Test12= 2.01D-14 1.23D-09 XBig12= 3.02D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 423 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.608 -2.152 94.221 0.876 -1.020 91.421 166.063 -6.086 166.609 1.380 -2.061 165.496 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3498.500S 2017-07-27T06:44:08.000+02:00 -24.37032 -24.36734 -24.36701 -24.36691 -24.36676 -24.36513 -24.36488 -24.36458 -24.36444 -24.36395 -24.36270 -24.36268 -24.36231 -24.36066 -24.35953 -24.35884 -24.35866 -24.35591 -10.22968 -10.22758 -10.22114 -10.21958 -10.18220 -10.18209 -10.14406 -10.14331 -1.26586 -1.26139 -1.25779 -1.25566 -1.22637 -1.22542 -1.20555 -1.19287 -1.18372 -1.18224 -1.18034 -1.17886 -1.17773 -1.17654 -1.17224 -1.17200 -1.16836 -1.16700 -0.85983 -0.80612 -0.76825 -0.75844 -0.69287 -0.68756 -0.66223 -0.63938 -0.62131 -0.61101 -0.60306 -0.59726 -0.59229 -0.58552 -0.58435 -0.58090 -0.58023 -0.57629 -0.57460 -0.56256 -0.55883 -0.55336 -0.54242 -0.54041 -0.52915 -0.46532 -0.46493 -0.45967 -0.45735 -0.45341 -0.45094 -0.44971 -0.44714 -0.44567 -0.44393 -0.44083 -0.43972 -0.43684 -0.43509 -0.43122 -0.42989 -0.42827 -0.42331 -0.41850 -0.41677 -0.41603 -0.41294 -0.41136 -0.40888 -0.40758 -0.40591 -0.40353 -0.40252 -0.40034 -0.39922 -0.39798 -0.39495 -0.39176 -0.38700 -0.37149 -0.36772 -0.12888 -0.12373 -0.08996 -0.07628 -0.05397 -0.04644 -0.03803 -0.02241 -0.01550 -0.01071 -0.00576 -0.00276 0.00384 0.02435 0.03187 0.04223 0.04395 0.04618 0.06388 0.08036 0.08556 0.10157 0.12070 0.13833 0.15141 0.18450 0.18545 0.20648 0.21475 0.22781 0.24466 0.24929 0.25172 0.25685 0.26656 0.29308 0.31062 0.31626 0.32490 0.33840 0.35417 0.36788 0.37351 0.38799 0.40369 0.43495 0.44789 0.46290 0.48379 0.52884 0.59627 0.60857 0.62020 0.63521 0.66490 0.67464 0.68557 0.69450 0.69935 0.72225 0.72315 0.72547 0.74091 0.76208 0.76790 0.77875 0.78894 0.79792 0.80237 0.81194 0.82264 0.82539 0.83664 0.84929 0.86764 0.88866 0.90064 0.91412 0.91854 0.92912 0.94390 0.94732 0.96222 0.97268 0.98522 0.99101 1.00787 1.01998 1.02998 1.04863 1.05207 1.06541 1.07680 1.08674 1.09623 1.09941 1.11271 1.13436 1.13975 1.14447 1.14984 1.18095 1.18603 1.21002 1.22955 1.24672 1.26030 1.28584 1.29090 1.31227 1.32764 1.74835 1.77404 1.81026 1.82711 1.83873 1.84057 1.85779 1.88457 1.91195 1.92762 1.96144 2.02583 2.04705 2.07750 2.12603 2.14523 2.18243 2.22221 22.09315 22.19998 22.26727 22.28770 22.34633 22.39867 22.44585 22.47638 52.84622 52.85779 52.87438 52.88328 52.88770 52.88950 52.89281 52.90272 52.91530 52.92376 52.94398 52.96243 52.96780 52.97997 53.00147 53.00658 53.02740 53.03578 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 F F F F F F F F F F F F F F F F F F C C C C C C C C -0.126726 -0.125804 -0.117762 -0.114285 -0.119824 -0.113707 -0.109599 -0.125706 -0.102541 -0.128561 -0.103337 -0.109809 -0.127490 -0.117731 -0.115793 -0.120211 -0.120801 -0.116342 0.063201 0.057567 0.233084 0.229314 0.391648 0.392364 0.370185 0.378665 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 16 17 18 19 20 21 22 23 24 25 26 F F F F F F F F F F F F F F F F F F C C C C C C C C -0.126726 -0.125804 -0.117762 -0.114285 -0.119824 -0.113707 -0.109599 -0.125706 -0.102541 -0.128561 -0.103337 -0.109809 -0.127490 -0.117731 -0.115793 -0.120211 -0.120801 -0.116342 0.063201 0.057567 0.233084 0.229314 0.391648 0.392364 0.370185 0.378665 0.00000 -3.33230014e-02 3.79705590e-02 1.02804254e-01 1.04608292e+02 -2.15166944e+00 9.42212809e+01 8.76057374e-01 -1.02013073e+00 9.14207083e+01 -7.7391 -4.8625 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