Gaussian 09 GINC-KIMIK2029 CBGUSER 000021355 EM64L-G09RevD.01 26-Apr-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 242.54079999999988 0 1 AuxInfo=1/0/N:13,12,10,8,6,5,7,9,11,1,2,3,4/E:(10,11,12)/rA:32ClClClSiCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;;s5;s5;s6;s7;s8;s4s9;s10;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2164.inp" -scrdir="/scratch/" chk=000021355.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000021355 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 35 35 35 28 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 4 4 4 11 6 7 14 15 8 16 17 9 18 19 10 20 21 11 22 23 12 24 25 26 27 13 28 29 30 31 32 2.0243 2.0243 2.0242 1.8698 1.5318 1.5327 1.0975 1.0976 1.5299 1.097 1.0969 1.5338 1.0968 1.0969 1.5304 1.0967 1.0966 1.5348 1.0975 1.0975 1.5286 1.0968 1.0968 1.0971 1.097 1.5203 1.0962 1.0962 1.0946 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 1 1 2 2 3 6 6 6 7 7 14 5 5 5 8 8 16 5 5 5 9 9 18 6 6 6 10 10 20 7 7 7 11 11 22 8 8 8 12 12 24 4 4 4 9 9 26 10 10 10 13 13 28 12 12 12 30 30 31 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 2 3 11 3 11 11 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 9 26 27 26 27 27 13 28 29 28 29 29 30 31 32 31 32 32 107.9986 108.0109 110.8952 108.0078 110.8977 110.9061 115.8237 108.5377 108.6194 108.7202 108.4284 106.3047 113.4928 108.8166 108.8919 109.1923 109.4819 106.7433 113.3114 109.027 109.0041 109.2592 109.1918 106.8437 111.223 109.3962 109.5878 109.707 109.6595 107.1785 113.2983 108.7915 108.7674 109.6364 109.6649 106.4475 111.3113 109.6659 109.5006 109.4847 109.6523 107.1322 117.3397 107.9234 107.9779 108.4656 108.4718 106.1163 111.4869 109.8673 109.8604 109.0784 109.218 107.2281 110.2603 111.0144 110.9992 108.0798 108.0778 108.3027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 1 1 1 2 2 2 3 3 3 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 10 10 10 28 28 28 29 29 29 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 26 27 9 26 27 9 26 27 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 4 26 27 4 26 27 4 26 27 13 28 29 13 28 29 13 28 29 30 31 32 30 31 32 30 31 32 179.9996 57.1813 -57.1289 -60.0137 177.168 62.8578 59.9918 -62.8265 -177.1367 -177.3878 -55.5981 60.3967 60.0415 -178.1688 -62.174 -55.1369 66.6528 -177.3524 -179.2036 58.8911 -57.4011 -56.7295 -178.6348 65.0731 58.4442 -63.461 -179.7532 179.652 -58.9999 58.235 58.072 179.42 -63.345 -58.4604 62.8877 -179.8774 -179.8069 -57.5976 57.9646 -58.0314 64.1779 179.7401 58.4956 -179.2951 -63.7329 178.4929 57.1852 -60.1 57.3266 -63.981 178.7337 -60.132 178.5604 61.2751 -179.6646 -57.1241 57.7168 58.5978 -178.8618 -64.0208 -57.9372 64.6032 179.4442 178.5933 57.5458 -60.1877 -59.9933 178.9592 61.2257 57.2748 -63.7728 178.4937 179.9358 -60.3168 60.2006 -58.5575 61.1899 -178.2927 58.3434 178.0909 -61.3917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 192 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 32 32 32 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= 8778 NPrTT= 40229 LenC2= 6747 LenP2D= 20241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.36D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00304 0.00306 0.00321 0.00336 0.00365 0.00375 0.00386 0.00496 0.01166 0.03459 0.03465 0.03474 0.03499 0.03508 0.03548 0.03581 0.03677 0.04636 0.04804 0.04809 0.04813 0.04819 0.04822 0.04861 0.04912 0.05545 0.05600 0.08155 0.08311 0.08380 0.08415 0.08430 0.08453 0.08477 0.08799 0.09026 0.09093 0.12076 0.12183 0.12261 0.12267 0.12277 0.12288 0.12307 0.12490 0.14242 0.16001 0.16008 0.16078 0.20424 0.21557 0.21901 0.21905 0.21908 0.21911 0.22080 0.22315 0.22983 0.23272 0.25000 0.25124 0.29014 0.29119 0.29254 0.29316 0.29412 0.29559 0.30150 0.31354 0.31926 0.31954 0.33712 0.33956 0.33958 0.33959 0.33994 0.34010 0.34017 0.34026 0.34031 0.34035 0.34040 0.34048 0.34070 0.34096 0.34107 0.34234 0.34280 0.34284 0.36440 RFO step: Lambda=-4.50954991D-07. 1 2 3 0.00146236 0.00000211 0.00000000 0.00000108 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 4.11783 4.12024 4.12020 3.56865 2.92037 2.92035 2.09731 2.09724 2.92022 2.09789 2.09793 2.92362 2.09718 2.09717 2.91991 2.09823 2.09819 2.92798 2.09429 2.09438 2.92110 2.09829 2.09833 2.09339 2.09338 2.91761 2.09633 2.09639 2.08915 2.09099 2.09100 1.89108 1.89125 1.93458 1.88614 1.93005 1.92935 1.97460 1.90651 1.90665 1.90855 1.90804 1.85572 1.97417 1.90835 1.90835 1.90694 1.90739 1.85483 1.96473 1.90897 1.90885 1.91012 1.90963 1.85852 1.97894 1.90721 1.90719 1.90644 1.90642 1.85346 1.94966 1.90706 1.90623 1.91754 1.91800 1.86328 1.97654 1.90882 1.90890 1.90604 1.90598 1.85351 1.99816 1.86595 1.86674 1.92977 1.92999 1.86715 1.97249 1.90487 1.90503 1.91203 1.91192 1.85371 1.94656 1.93726 1.93704 1.88118 1.88123 1.87777 -3.13743 1.00221 -0.99302 -1.03976 3.09988 1.10465 1.04833 -1.09522 -3.09045 3.14093 -1.01301 1.01110 1.01065 3.13990 -1.11917 -1.01253 1.11672 3.14083 -3.13698 1.01884 -1.01032 -1.00785 -3.13522 1.11881 1.01726 -1.11011 -3.13927 -3.13862 -1.00759 1.01358 1.01453 -3.13763 -1.11646 -1.00825 1.12278 -3.13924 -3.13586 -1.01043 1.02189 -1.00914 1.11628 -3.13458 1.02111 -3.13665 -1.10433 -3.13699 1.01615 -1.00695 1.01474 -1.11530 -3.13841 -1.00557 -3.13562 1.12446 -3.13268 -1.02404 1.04067 1.03114 3.13978 -1.07870 -1.01404 1.09460 -3.12388 -3.13857 1.01249 -1.00649 -1.00697 -3.13910 1.12512 1.01295 -1.11918 -3.13815 3.14048 -1.04473 1.04260 -1.01460 1.08338 -3.11248 1.01226 3.11023 -1.08562 -0.00005 0.00001 0.00001 -0.00005 0.00003 0.00004 0.00000 0.00002 0.00006 0.00000 -0.00002 0.00004 -0.00001 -0.00002 0.00008 -0.00005 -0.00004 0.00004 -0.00001 0.00000 0.00005 -0.00003 -0.00004 -0.00001 -0.00001 0.00004 -0.00003 -0.00004 0.00003 -0.00001 -0.00001 -0.00015 -0.00014 0.00028 -0.00006 0.00005 0.00002 0.00005 -0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00022 0.00026 0.00026 -0.00020 -0.00008 -0.00020 -0.00005 -0.00001 -0.00012 -0.00005 -0.00011 -0.00013 -0.00009 -0.00006 -0.00003 -0.00013 -0.00017 -0.00007 -0.00007 -0.00006 -0.00003 -0.00015 -0.00015 -0.00009 -0.00010 0.00003 -0.00014 -0.00015 -0.00004 -0.00009 -0.00009 -0.00033 -0.00034 0.00062 -0.00033 0.00021 0.00014 0.00005 0.00010 -0.00002 -0.00001 -0.00004 -0.00009 -0.00011 -0.00007 0.00000 0.00005 0.00007 0.00009 -0.00023 -0.00005 0.00008 0.00006 0.00006 0.00010 -0.00036 0.00007 -0.00005 0.00008 0.00002 0.00029 -0.00020 0.00005 0.00003 0.00008 0.00014 -0.00011 -0.00015 0.00000 -0.00002 -0.00004 -0.00003 0.00027 -0.00013 0.00002 0.00009 -0.00005 -0.00002 0.00011 -0.00011 0.00005 0.00005 -0.00011 -0.00012 0.00026 -0.00010 0.00009 0.00011 -0.00011 -0.00009 0.00009 -0.00001 0.00013 -0.00005 0.00012 0.00025 0.00008 -0.00007 0.00006 -0.00012 0.00248 0.00241 0.00248 0.00239 0.00232 0.00238 0.00245 0.00238 0.00245 -0.00053 -0.00042 -0.00056 -0.00038 -0.00027 -0.00041 -0.00051 -0.00040 -0.00054 -0.00085 -0.00095 -0.00059 -0.00072 -0.00081 -0.00046 -0.00089 -0.00098 -0.00063 -0.00023 -0.00022 -0.00030 -0.00041 -0.00039 -0.00048 -0.00021 -0.00020 -0.00029 -0.00012 0.00003 -0.00028 -0.00002 0.00013 -0.00018 -0.00042 -0.00027 -0.00058 0.00026 0.00016 0.00025 0.00026 0.00016 0.00025 0.00026 0.00016 0.00025 -0.00037 -0.00019 -0.00056 -0.00050 -0.00032 -0.00069 -0.00022 -0.00003 -0.00040 0.00017 0.00002 0.00027 0.00008 -0.00006 0.00018 0.00026 0.00012 0.00037 -0.00019 0.00000 0.00003 -0.00011 0.00016 0.00031 0.00002 0.00005 0.00031 0.00001 -0.00002 0.00024 0.00000 -0.00003 0.00035 -0.00009 -0.00003 0.00023 0.00001 0.00002 0.00021 -0.00002 -0.00005 0.00001 0.00001 0.00011 -0.00001 -0.00003 0.00011 0.00002 0.00002 -0.00044 -0.00043 0.00104 -0.00025 0.00007 -0.00004 0.00033 -0.00028 0.00003 -0.00029 0.00030 -0.00011 0.00030 0.00012 -0.00026 0.00018 -0.00032 -0.00004 0.00027 0.00006 -0.00002 0.00001 -0.00024 -0.00010 0.00005 -0.00010 0.00011 -0.00024 0.00009 0.00009 0.00014 -0.00001 -0.00002 0.00003 -0.00012 -0.00002 0.00015 -0.00013 -0.00008 -0.00013 0.00004 0.00013 -0.00010 0.00022 0.00029 -0.00024 -0.00017 0.00004 0.00004 0.00007 -0.00003 -0.00013 -0.00008 0.00015 0.00001 -0.00009 -0.00001 0.00003 -0.00002 0.00008 0.00012 0.00033 0.00005 0.00029 0.00050 0.00023 0.00000 0.00022 -0.00006 0.00013 0.00065 0.00053 0.00048 0.00100 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0.00042 0.00070 0.00081 0.00065 0.00094 4.11785 4.12050 4.12049 3.56834 2.92045 2.92045 2.09729 2.09728 2.92041 2.09785 2.09780 2.92373 2.09709 2.09708 2.92023 2.09801 2.09799 2.92814 2.09423 2.09434 2.92128 2.09811 2.09813 2.09331 2.09328 2.91775 2.09618 2.09621 2.08922 2.09093 2.09093 1.89030 1.89048 1.93624 1.88556 1.93032 1.92944 1.97498 1.90632 1.90666 1.90825 1.90830 1.85552 1.97435 1.90840 1.90809 1.90717 1.90713 1.85488 1.96477 1.90898 1.90890 1.91019 1.90945 1.85852 1.97863 1.90718 1.90725 1.90627 1.90653 1.85384 1.94960 1.90710 1.90625 1.91765 1.91803 1.86315 1.97654 1.90870 1.90880 1.90587 1.90600 1.85392 1.99794 1.86619 1.86711 1.92947 1.92980 1.86730 1.97242 1.90499 1.90504 1.91179 1.91171 1.85411 1.94647 1.93727 1.93714 1.88110 1.88112 1.87794 -3.13732 1.00267 -0.99302 -1.03935 3.10064 1.10495 1.04826 -1.09494 -3.09063 -3.13964 -1.00994 1.01411 1.01353 -3.13996 -1.11591 -1.00932 1.12038 -3.13876 -3.13590 1.01978 -1.00941 -1.00697 -3.13447 1.11952 1.01788 -1.10962 -3.13882 -3.13850 -1.00792 1.01372 1.01429 -3.13831 -1.11667 -1.00853 1.12205 -3.13950 -3.13744 -1.01189 1.02030 -1.01063 1.11492 -3.13607 1.01956 -3.13807 -1.10588 -3.13960 1.01384 -1.00962 1.01250 -1.11724 -3.14070 -1.00824 -3.13798 1.12174 -3.13264 -1.02407 1.04051 1.03109 3.13966 -1.07895 -1.01401 1.09456 -3.12404 -3.13976 1.01157 -1.00797 -1.00844 -3.14029 1.12336 1.01188 -1.11997 -3.13951 3.14112 -1.04425 1.04337 -1.01403 1.08379 -3.11178 1.01307 3.11089 -1.08469 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000276 0.000032 0.005098 0.001462 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.047941e-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 R27 R28 R29 R30 R31 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 4 4 4 11 6 7 14 15 8 16 17 9 18 19 10 20 21 11 22 23 12 24 25 26 27 13 28 29 30 31 32 2.1791 2.1803 2.1803 1.8884 1.5454 1.5454 1.1099 1.1098 1.5453 1.1102 1.1102 1.5471 1.1098 1.1098 1.5451 1.1103 1.1103 1.5494 1.1082 1.1083 1.5458 1.1104 1.1104 1.1078 1.1078 1.5439 1.1093 1.1094 1.1055 1.1065 1.1065 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 1 1 2 2 3 6 6 6 7 7 14 5 5 5 8 8 16 5 5 5 9 9 18 6 6 6 10 10 20 7 7 7 11 11 22 8 8 8 12 12 24 4 4 4 9 9 26 10 10 10 13 13 28 12 12 12 30 30 31 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 2 3 11 3 11 11 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 9 26 27 26 27 27 13 28 29 28 29 29 30 31 32 31 32 32 108.3507 108.3607 110.8431 108.0679 110.5835 110.5437 113.1362 109.2347 109.2429 109.3519 109.3228 106.3249 113.1115 109.3406 109.3405 109.2596 109.2853 106.2741 112.5707 109.3759 109.3689 109.4417 109.4137 106.4851 113.3848 109.2749 109.2737 109.2309 109.2298 106.1952 111.7071 109.2666 109.2191 109.867 109.8935 106.7578 113.2475 109.3675 109.372 109.2078 109.2047 106.1985 114.4862 106.911 106.9562 110.5675 110.5802 106.9798 113.0153 109.141 109.15 109.5515 109.5447 106.2096 111.5296 110.9967 110.9843 107.7836 107.7863 107.5886 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 1 1 1 2 2 2 3 3 3 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 10 10 10 28 28 28 29 29 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 9 26 27 9 26 27 9 26 27 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 4 26 27 4 26 27 4 26 27 13 28 29 13 28 29 13 28 29 30 31 32 30 31 32 30 31 -179.7615 57.4225 -56.8958 -59.5741 177.6099 63.2917 60.0647 -62.7513 -177.0695 -180.0382 -58.0412 57.9319 57.9062 -180.0968 -64.1237 -58.0139 63.9831 -180.0438 -179.7357 58.3751 -57.8872 -57.7457 -179.6349 64.1028 58.2847 -63.6044 -179.8667 -179.8295 -57.7305 58.074 58.1282 -179.7729 -63.9683 -57.7687 64.3303 -179.8652 -179.6715 -57.8937 58.5498 -57.8196 63.9583 -179.5983 58.5054 -179.7168 -63.2733 -179.7361 58.2212 -57.6941 58.1404 -63.9023 -179.8175 -57.6151 -179.6578 64.4269 -179.4892 -58.673 59.6258 59.0797 179.8959 -61.8052 -58.1002 62.716 -178.9851 -179.827 58.0113 -57.6674 -57.6952 -179.8569 64.4644 58.0376 -64.1241 -179.8028 179.9364 -59.8586 59.7365 -58.1321 62.0729 -178.332 57.9983 178.2032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.54079999999988 AuxInfo=1/0/N:13,12,10,8,6,5,7,9,11,1,2,3,4/E:(10,11,12)/rA:32ClClClSiCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;;s5;s5;s6;s7;s8;s4s9;s10;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.275398 0.000000 3.275559 3.275489 0.000000 2.024329 2.024322 2.024204 0.000000 7.135117 6.006571 6.004582 5.474593 0.000000 8.356154 7.437327 7.423865 6.843222 1.531803 0.000000 5.761624 5.109108 5.103833 4.292250 1.532666 2.596315 0.000000 9.678917 8.431469 8.446700 8.032119 2.560342 1.529886 3.953668 0.000000 4.632510 3.704922 3.704830 2.913357 2.561637 3.955719 1.533759 5.120681 0.000000 10.880103 9.820022 9.825881 9.348244 3.908593 2.525398 5.121223 1.530360 6.442903 0.000000 3.208413 3.208454 3.208517 1.869775 3.935025 5.159225 2.563236 6.471392 1.534809 7.684009 0.000000 12.190881 10.895872 10.910830 10.557481 5.085617 3.884595 6.441631 2.525632 7.646303 1.528558 8.982568 0.000000 13.399346 12.253686 12.270544 11.855879 6.393893 5.045362 7.641045 3.878735 8.945385 2.519971 10.203653 1.520310 0.000000 7.313737 6.180527 5.702201 5.555330 1.097520 2.149410 2.152525 2.792191 2.769016 4.202834 4.204735 5.210975 6.585353 0.000000 7.318057 5.715032 6.203418 5.566434 1.097598 2.150524 2.148806 2.755482 2.777823 4.176535 4.206632 5.182400 6.552179 1.756605 0.000000 8.398889 7.530446 7.876097 7.023551 2.152647 1.097023 2.807487 2.155800 4.240928 2.742415 5.272472 4.171156 5.153026 3.051936 2.510804 0.000000 8.433334 7.905870 7.504144 7.041796 2.153541 1.096921 2.844611 2.159433 4.256825 2.749947 5.306321 4.162205 5.160079 2.480108 3.053146 1.760689 0.000000 5.824334 5.217533 5.736071 4.566372 2.155927 2.835433 1.096773 4.239691 2.159870 5.243464 2.788635 6.623484 7.722385 3.056000 2.489907 2.603295 3.192424 0.000000 5.824972 5.738877 5.203354 4.563916 2.155696 2.823948 1.096858 4.258746 2.159068 5.254668 2.791226 6.639489 7.741200 2.504852 3.053360 3.115173 2.631143 1.761584 0.000000 9.829845 8.565872 8.250940 8.103239 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11.954986 6.503525 5.159500 7.738870 3.960233 9.061706 2.576693 10.301576 1.543931 0.000000 7.483580 6.220079 5.705073 5.563851 1.109851 2.179468 2.180977 2.806028 2.797429 4.248119 4.238872 5.275585 6.679335 0.000000 7.482770 5.708067 6.243209 5.570118 1.109811 2.179545 2.180571 2.806987 2.801222 4.250570 4.237673 5.275832 6.681834 1.776482 0.000000 8.528454 7.534999 7.927609 7.012816 2.181066 1.110155 2.809384 2.179949 4.250795 2.813287 5.260579 4.253394 5.279186 3.095659 2.534820 0.000000 8.527774 7.929277 7.510474 7.006819 2.181081 1.110177 2.808533 2.180299 4.247486 2.810890 5.260265 4.254720 5.277378 2.535682 3.095717 1.776427 0.000000 5.965440 5.274859 5.827586 4.572439 2.181236 2.812411 1.109781 4.253114 2.183605 5.286555 2.785812 6.691443 7.824780 3.096706 2.533775 2.585559 3.137778 0.000000 5.969736 5.830905 5.252191 4.569564 2.181140 2.808468 1.109775 4.250064 2.183240 5.280626 2.790868 6.688224 7.818696 2.537497 3.096342 3.132949 2.580325 1.778255 0.000000 9.982655 8.609620 8.242747 8.108472 2.805454 2.180280 4.247603 1.110333 5.264025 2.179565 6.667052 2.810654 4.248458 2.574641 3.128042 3.095653 2.537046 4.785735 4.442142 0.000000 9.985283 8.251612 8.627742 8.116423 2.808122 2.180249 4.249752 1.110313 5.269419 2.179534 6.669315 2.806511 4.247514 3.130904 2.578612 2.534158 3.095880 4.444204 4.784941 1.775761 0.000000 5.071804 3.229850 4.098272 3.088117 2.797086 4.242053 2.180200 5.264522 1.108249 6.676477 2.189982 7.805470 9.186242 3.116305 2.567799 4.440722 4.778410 2.537064 3.096132 5.437086 5.146369 0.000000 5.070514 4.075491 3.227520 3.080075 2.801554 4.241979 2.179622 5.266758 1.108300 6.675209 2.190361 7.807433 9.184863 2.568527 3.130498 4.781275 4.433223 3.095997 2.531330 5.143149 5.449125 1.778997 0.000000 11.103263 10.255155 9.929362 9.525235 4.255092 2.815752 5.284889 2.181358 6.685741 1.110366 7.808503 2.179841 2.801792 4.442896 4.788333 3.142777 2.587147 5.472216 5.167453 2.534653 3.096267 7.033004 6.800935 0.000000 11.101032 9.953870 10.248655 9.528404 4.254235 2.811716 5.282338 2.181435 6.686651 1.110389 7.806092 2.179818 2.804442 4.785408 4.447402 2.585362 3.132044 5.170914 5.459986 3.096362 2.538273 6.808135 7.032653 1.775887 0.000000 3.444193 4.298424 3.487924 2.451622 4.254369 5.278588 2.809943 6.686928 2.198601 7.822450 1.107773 9.203556 10.379588 4.451968 4.789222 5.455836 5.160784 3.125595 2.580479 6.811842 7.039379 3.111969 2.556050 7.747924 7.943866 0.000000 3.440078 3.494820 4.297975 2.452262 4.256240 5.286321 2.817701 6.691211 2.198759 7.831256 1.107767 9.208439 10.388544 4.791874 4.444388 5.169100 5.469288 2.583549 3.145955 7.041228 6.812289 2.549855 3.112311 7.961171 7.754455 1.780744 0.000000 12.516989 10.808518 11.097841 10.676215 5.274860 4.249005 6.682043 2.807992 7.807547 2.178203 9.179974 1.109328 2.181896 5.453280 5.154578 4.439796 4.785030 6.808913 7.035718 3.134430 2.575970 7.722319 7.928522 3.093599 2.532443 9.457946 9.291261 0.000000 12.516735 11.083159 10.800681 10.670646 5.272907 4.250115 6.682021 2.805453 7.804083 2.178344 9.179788 1.109361 2.181833 5.152319 5.448104 4.784837 4.446976 7.038747 6.809841 2.577694 3.123624 7.918082 7.720818 2.534949 3.093701 9.292236 9.462450 1.774362 0.000000 14.575328 13.164357 13.158222 12.825305 7.356710 6.098695 8.667812 4.779299 9.928596 3.539912 11.225435 2.204245 1.105530 7.456289 7.457875 6.267447 6.267077 8.792677 8.787898 4.936519 4.934391 9.999212 9.999518 3.818273 3.820695 11.336518 11.343285 2.530159 2.529228 0.000000 13.712671 12.467801 12.702891 12.105432 6.723987 5.319284 7.861602 4.285052 9.235801 2.844502 10.404919 2.198259 1.106505 7.069898 6.845571 5.204752 5.497547 7.790286 7.983885 4.814854 4.473994 9.321164 9.486682 3.164415 2.619433 10.514497 10.373803 2.547966 3.108406 1.787115 0.000000 13.710982 12.707073 12.441352 12.099215 6.721289 5.318812 7.860191 4.282424 9.231616 2.843361 10.403347 2.198104 1.106508 6.837963 7.069682 5.502367 5.202458 7.991718 7.782741 4.469482 4.811639 9.483918 9.311559 2.615320 3.167037 10.363219 10.526888 3.108358 2.548540 1.787149 1.785683 0.000000 1.0844879 0.0963305 0.0962944 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= 183 183 183 183 183 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 40229 LenC2= 6695 LenP2D= 20047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.43D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 182 182 182 182 182 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2022.80798631462 -2020.71339071276 2.094595601863 -2023.02435496683 -2.310964254073 -2023.18769251121 -0.163337544378 -2023.20222090944 -0.014528398223 -2023.20459075941 -0.002369849979 -2023.20472299233 -0.000132232912 -2023.20472789222 -0.000004899894 -2023.20507293980 -0.000345047577 -2023.20507314850 -0.000000208701 -2023.20507313720 0.000000011300 -2023.20507318972 -0.000000052522 -2023.20507318998 -0.000000000266 -2023.20507319001 -0.000000000026 -2023.20507319 14 2.017457702508e+03 -7.138314898289e+03 1.922369133622e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.28070964e+00 4.20440287e-01 -8.92453553e-03 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 17 17 17 14 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.041864177 0.041318751 -0.001627759 -0.004350065 -0.035681764 -0.047553645 -0.004732448 -0.032178997 0.049982649 0.047594286 0.023001459 -0.000739386 -0.002033491 -0.004504220 -0.000216349 -0.007851461 -0.000287734 -0.000954677 0.001492629 0.002678292 0.000542765 -0.003514231 0.008815263 0.001025839 -0.000353942 -0.006470007 0.000142050 -0.001602298 -0.010989383 0.000156008 0.004520752 0.003575802 -0.000002782 0.001054281 0.005574137 -0.000448863 0.006459060 -0.002491720 0.000155962 -0.000569155 -0.005762476 0.006204729 -0.000087952 -0.005933184 -0.006060129 0.001155061 0.005935710 -0.006069168 0.001398221 0.005508277 0.006174254 0.000086404 0.005863296 -0.006397754 -0.000086919 0.006274486 0.006058106 0.000186070 -0.005642079 0.005842389 -0.000183644 -0.005274840 -0.006035655 0.000044844 -0.005204667 -0.005570477 -0.000037555 -0.004830534 0.005884349 0.000380902 0.005254328 0.005859654 0.000622205 0.005187229 -0.005914650 -0.002260325 0.005217411 0.005773741 -0.002266662 0.004846149 -0.006168037 -0.001904541 -0.005695598 -0.005471655 -0.001709548 -0.005368933 0.005677663 0.007824667 -0.002453465 -0.000023610 0.001186857 0.004693627 -0.005528984 0.001402174 0.005025383 0.005303419 0.049982649 0.012534377 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2023.23232388948 -2023.23237335528 -0.000049465794 -2023.23237208472 0.000001270553 -2023.23279949742 -0.000427412693 -2023.23279972853 -0.000000231110 -2023.23279967705 0.000000051478 -2023.23279977668 -0.000000099630 -2023.23279977735 -0.000000000666 -2023.23279977741 -0.000000000064 -2023.23279977740 0.000000000011 -2023.23279978 10 2.016273824134e+03 -7.069783124097e+03 1.888865671845e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.717930 -100.717851 -100.717833 -65.580470 -9.934299 -9.921453 -9.906717 -9.898358 -9.893912 -9.890442 -9.889651 -9.888377 -9.880635 -9.197144 -9.197079 -9.197055 -7.020694 -7.020605 -7.020587 -7.010225 -7.010137 -7.010117 -7.010046 -7.010021 -7.010003 -5.197376 -3.609465 -3.609398 -3.604893 -0.792596 -0.760711 -0.760537 -0.747638 -0.725710 -0.698797 -0.661567 -0.617449 -0.572072 -0.538410 -0.521214 -0.513033 -0.490096 -0.449641 -0.427160 -0.406065 -0.400396 -0.395306 -0.382597 -0.379041 -0.367172 -0.365533 -0.362396 -0.341368 -0.337928 -0.322906 -0.316208 -0.314245 -0.306691 -0.306480 -0.296468 -0.295947 -0.292984 -0.291979 -0.290791 -0.284558 -0.282854 -0.282281 -0.275316 -0.263905 -0.100733 -0.034998 -0.031971 0.032052 0.069647 0.081047 0.087129 0.094378 0.100462 0.113568 0.119441 0.120215 0.141119 0.141525 0.142593 0.152919 0.161657 0.163386 0.164430 0.175747 0.176940 0.183210 0.186160 0.190477 0.194680 0.205645 0.216800 0.222000 0.231985 0.237043 0.247517 0.255539 0.271884 0.277097 0.282589 0.287078 0.293275 0.300735 0.303201 0.310586 0.313538 0.328880 0.334122 0.345543 0.361712 0.368530 0.371308 0.375555 0.411845 0.415739 0.422113 0.445063 0.455277 0.481370 0.484807 0.495510 0.510807 0.514371 0.535212 0.543570 0.578969 0.586014 0.595450 0.640730 0.668598 0.676891 0.689052 0.719395 0.730741 0.733304 0.748364 0.791221 0.806746 0.830631 0.848910 0.866623 0.911962 0.936361 0.957809 0.964975 0.966064 0.988527 1.002498 1.011431 1.021388 1.021933 1.074208 1.082727 1.106167 1.111493 1.122379 1.139948 1.161080 1.162431 1.166874 1.173021 1.192715 1.242193 1.263307 1.328903 1.425341 1.530284 4.679843 4.691153 4.784934 5.356344 5.846442 5.856622 5.882196 5.888147 5.888557 5.892645 5.900430 5.922737 5.927977 8.613872 8.627109 8.721811 22.475902 22.533013 22.570186 22.597060 22.622186 22.645175 22.664151 22.676737 22.684651 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10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74385 1.22400 0.97446 1.01199 1.07679 0.96141 1.79316 1.79361 1.80054 0.22831 0.22837 0.22766 0.79647 0.80141 0.89229 0.86464 0.86390 0.95826 0.74385 1.22401 0.97442 1.01204 1.07693 0.95844 1.80070 1.79547 1.79116 0.22782 0.22813 0.22848 0.89244 0.82636 0.77083 0.97493 0.89026 0.82536 0.74385 1.22401 0.97442 1.01204 1.07694 0.95840 1.80071 1.79637 1.79025 0.22782 0.22807 0.22855 0.89257 0.83789 0.75921 0.97491 0.90368 0.81182 0.74973 1.22030 0.89862 1.08222 0.89943 0.41174 1.97584 1.97150 1.96983 0.00842 0.01005 0.01071 0.46262 0.41326 0.39393 0.25295 0.22963 0.22864 1.17431 0.81421 0.72345 0.62238 0.85666 0.87793 0.91816 0.05125 0.13896 0.20706 1.17431 0.81421 0.72358 0.61996 0.85750 0.87844 0.91566 0.04937 0.14219 0.20673 1.17431 0.81420 0.72410 0.62375 0.85083 0.88000 0.91930 0.04011 0.13867 0.19938 1.17431 0.81422 0.72377 0.61888 0.85914 0.87733 0.91518 0.04626 0.14210 0.20100 1.17430 0.81424 0.72269 0.62520 0.83356 0.88233 0.93519 0.02690 0.12239 0.17010 1.17432 0.81423 0.72482 0.61241 0.85822 0.87708 0.91420 0.04110 0.13809 0.19952 1.17425 0.81426 0.70681 0.79390 0.86056 0.90102 0.93114 0.12544 0.20267 0.33289 1.17431 0.81428 0.72443 0.60740 0.85271 0.87941 0.91683 0.04531 0.14384 0.19770 1.17426 0.81436 0.72493 0.68447 0.88054 0.90235 0.91606 0.16259 0.20382 0.23250 0.51340 0.28966 0.51342 0.28946 0.51365 0.29270 0.51363 0.29281 0.51312 0.28980 0.51313 0.28968 0.51351 0.29540 0.51351 0.29547 0.51141 0.26782 0.51141 0.26821 0.51347 0.29815 0.51347 0.29818 0.50234 0.21247 0.50236 0.21246 0.51411 0.29044 0.51410 0.29054 0.51134 0.27230 0.51092 0.27924 0.51091 0.27926 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl Cl Si C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.241132 -0.241623 -0.241483 0.810597 -0.384375 -0.381942 -0.364656 -0.372198 -0.306900 -0.353988 -0.842923 -0.356230 -0.695881 0.196945 0.197122 0.193644 0.193557 0.197077 0.197193 0.191084 0.191019 0.220769 0.220379 0.188375 0.188350 0.285192 0.285184 0.195444 0.195361 0.216362 0.209845 0.209832 0.00000 1.55678785e+00 5.47075316e-01 -2.40706130e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9570 1.3905 -0.0612 4.1946 -140.3709 -113.9560 -113.4503 -4.7947 0.2303 -0.0048 -17.7785 8.6364 9.1421 -4.7947 0.2303 -0.0048 552.3817 23.3544 -3.8326 137.2582 12.3888 -1.7997 144.4538 13.3856 -0.7414 0.1442 -15459.9560 -709.9528 -660.0089 -86.4266 18.2174 -71.6922 0.6340 19.1617 0.0413 -2572.8342 -2554.3297 -219.5572 -0.3740 4.2660 -42.6329 0 -2023.2327998 5.276E-9 4.383E-5 -13.217899,6.420967,6.796932,-3.5647501,0.1712307,-0.0035495 C01 [X(C9H19Cl3Si1)] 1.5567879 0.5470753 -0.0240706 @ -0.000032288 -0.000117648 0.000004376 -0.000037026 -0.000013969 0.000003950 -0.000031115 -0.000014861 0.000007388 0.000118818 0.000199324 -0.000018874 -0.000003297 0.000050878 -0.000021099 0.000006736 0.000030373 -0.000013023 -0.000000912 0.000026576 0.000006151 -0.000038135 -0.000159052 -0.000003074 -0.000003873 -0.000034835 0.000007543 0.000041352 0.000160188 -0.000004555 -0.000110850 -0.000016426 0.000001068 -0.000023645 -0.000117070 0.000011045 0.000005206 0.000063439 -0.000003064 -0.000010827 0.000007312 0.000005927 0.000019606 -0.000034921 0.000004129 -0.000012100 0.000016235 0.000015090 0.000004346 -0.000037148 -0.000002000 0.000001220 -0.000010646 0.000011277 -0.000015003 -0.000005184 -0.000016618 0.000017906 0.000040555 -0.000029707 -0.000003463 0.000043225 0.000016256 0.000000571 -0.000003047 0.000009122 0.000001936 -0.000010808 -0.000008298 -0.000010037 -0.000037239 -0.000012649 -0.000002442 -0.000042614 0.000016426 0.000029478 -0.000020907 0.000003157 0.000028925 -0.000011753 0.000012009 0.000018318 0.000030060 0.000010846 0.000014086 0.000050476 -0.000009626 0.000021120 -0.000011962 -0.000003415 -0.000002487 -0.000005905 0.000000748 0.000007873 -0.000012647 -0.000000506 242.54079999999988 AuxInfo=1/0/N:13,12,10,8,6,5,7,9,11,1,2,3,4/E:(10,11,12)/rA:32ClClClSiCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;;s5;s5;s6;s7;s8;s4s9;s10;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000021355 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C9H19Cl3Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.54079999999988 0 1 AuxInfo=1/0/N:13,12,10,8,6,5,7,9,11,1,2,3,4/E:(10,11,12)/rA:32ClClClSiCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;;s5;s5;s6;s7;s8;s4s9;s10;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2665.inp" -scrdir="/scratch/" chk=000021355-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 000021355 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 35 35 35 28 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000213 0.000044 0.047859 0.011568 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.825002e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1141.4108351211 200 436 200 69 69 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.54079999999988 AuxInfo=1/0/N:13,12,10,8,6,5,7,9,11,1,2,3,4/E:(10,11,12)/rA:32ClClClSiCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;;s5;s5;s6;s7;s8;s4s9;s10;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.534654 0.000000 3.534859 3.529363 0.000000 2.179061 2.180339 2.180316 0.000000 7.288813 6.024393 6.027163 5.468682 0.000000 8.483657 7.452859 7.445581 6.826429 1.545391 0.000000 5.907785 5.165560 5.159507 4.288991 1.545381 2.579376 0.000000 9.840910 8.473691 8.472561 8.047197 2.578955 1.545316 3.961333 0.000000 4.775771 3.756448 3.761048 2.896974 2.572373 3.957726 1.547112 5.151304 0.000000 11.064810 9.887620 9.878008 9.389443 3.963528 2.582808 5.162177 1.545149 6.501711 0.000000 3.353044 3.348922 3.348104 1.888450 3.947063 5.142078 2.562708 6.488561 1.549421 7.724882 0.000000 12.407245 10.983041 10.980584 10.628011 5.160104 3.965245 6.507133 2.581158 7.732426 1.545779 9.054366 0.000000 13.640448 12.376484 12.366145 11.954987 6.503525 5.159501 7.738870 3.960233 9.061706 2.576694 10.301576 1.543931 0.000000 7.483580 6.220079 5.705073 5.563851 1.109851 2.179468 2.180976 2.806029 2.797429 4.248119 4.238871 5.275586 6.679335 0.000000 7.482770 5.708067 6.243208 5.570118 1.109811 2.179545 2.180571 2.806988 2.801221 4.250571 4.237672 5.275833 6.681835 1.776482 0.000000 8.528454 7.534999 7.927608 7.012816 2.181066 1.110155 2.809384 2.179950 4.250795 2.813287 5.260578 4.253395 5.279187 3.095658 2.534820 0.000000 8.527774 7.929278 7.510474 7.006820 2.181081 1.110177 2.808533 2.180299 4.247486 2.810890 5.260265 4.254720 5.277378 2.535682 3.095718 1.776428 0.000000 5.965440 5.274859 5.827586 4.572440 2.181236 2.812410 1.109781 4.253114 2.183605 5.286555 2.785812 6.691443 7.824780 3.096705 2.533775 2.585558 3.137778 0.000000 5.969735 5.830905 5.252191 4.569564 2.181141 2.808468 1.109775 4.250065 2.183240 5.280626 2.790867 6.688225 7.818697 2.537497 3.096343 3.132949 2.580325 1.778255 0.000000 9.982656 8.609620 8.242747 8.108473 2.805454 2.180281 4.247603 1.110333 5.264025 2.179565 6.667052 2.810654 4.248458 2.574641 3.128043 3.095654 2.537046 4.785735 4.442142 0.000000 9.985283 8.251612 8.627742 8.116423 2.808121 2.180250 4.249751 1.110313 5.269419 2.179534 6.669315 2.806512 4.247514 3.130904 2.578613 2.534158 3.095880 4.444203 4.784941 1.775760 0.000000 5.071804 3.229850 4.098272 3.088117 2.797086 4.242053 2.180201 5.264523 1.108249 6.676477 2.189983 7.805470 9.186242 3.116305 2.567798 4.440721 4.778410 2.537064 3.096132 5.437086 5.146368 0.000000 5.070514 4.075491 3.227520 3.080075 2.801554 4.241978 2.179622 5.266758 1.108300 6.675209 2.190361 7.807433 9.184863 2.568527 3.130498 4.781274 4.433223 3.095997 2.531329 5.143149 5.449125 1.778997 0.000000 11.103264 10.255155 9.929362 9.525236 4.255092 2.815753 5.284889 2.181358 6.685741 1.110365 7.808503 2.179840 2.801792 4.442896 4.788334 3.142778 2.587147 5.472216 5.167453 2.534653 3.096266 7.033004 6.800935 0.000000 11.101032 9.953870 10.248655 9.528404 4.254234 2.811716 5.282337 2.181435 6.686650 1.110389 7.806092 2.179818 2.804443 4.785408 4.447402 2.585362 3.132044 5.170914 5.459986 3.096362 2.538273 6.808135 7.032652 1.775887 0.000000 3.444193 4.298423 3.487924 2.451622 4.254370 5.278588 2.809944 6.686929 2.198602 7.822450 1.107772 9.203557 10.379588 4.451968 4.789222 5.455836 5.160784 3.125595 2.580479 6.811843 7.039379 3.111970 2.556051 7.747925 7.943866 0.000000 3.440078 3.494820 4.297975 2.452262 4.256240 5.286321 2.817701 6.691212 2.198759 7.831256 1.107767 9.208440 10.388545 4.791874 4.444388 5.169100 5.469288 2.583549 3.145954 7.041228 6.812288 2.549856 3.112311 7.961171 7.754455 1.780744 0.000000 12.516989 10.808518 11.097841 10.676215 5.274859 4.249005 6.682042 2.807991 7.807546 2.178203 9.179974 1.109328 2.181896 5.453280 5.154579 4.439797 4.785030 6.808913 7.035719 3.134430 2.575970 7.722319 7.928522 3.093598 2.532443 9.457946 9.291261 0.000000 12.516735 11.083159 10.800680 10.670646 5.272907 4.250116 6.682021 2.805453 7.804082 2.178344 9.179787 1.109361 2.181834 5.152319 5.448104 4.784837 4.446976 7.038747 6.809841 2.577694 3.123624 7.918082 7.720818 2.534949 3.093702 9.292237 9.462450 1.774363 0.000000 14.575328 13.164357 13.158221 12.825305 7.356709 6.098695 8.667811 4.779298 9.928595 3.539912 11.225434 2.204244 1.105529 7.456289 7.457875 6.267447 6.267077 8.792676 8.787898 4.936518 4.934391 9.999211 9.999517 3.818273 3.820695 11.336518 11.343285 2.530158 2.529228 0.000000 13.712671 12.467801 12.702891 12.105432 6.723986 5.319284 7.861602 4.285051 9.235800 2.844502 10.404919 2.198258 1.106504 7.069898 6.845571 5.204752 5.497547 7.790286 7.983885 4.814853 4.473993 9.321164 9.486681 3.164415 2.619433 10.514497 10.373803 2.547965 3.108406 1.787115 0.000000 13.710982 12.707073 12.441351 12.099215 6.721288 5.318812 7.860190 4.282424 9.231615 2.843361 10.403346 2.198104 1.106508 6.837962 7.069682 5.502367 5.202458 7.991717 7.782741 4.469482 4.811638 9.483918 9.311558 2.615319 3.167037 10.363219 10.526887 3.108358 2.548540 1.787149 1.785683 0.000000 C9H19Cl3Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.54079999999988 AuxInfo=1/0/N:13,12,10,8,6,5,7,9,11,1,2,3,4/E:(10,11,12)/rA:32ClClClSiCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;;s5;s5;s6;s7;s8;s4s9;s10;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0844880 0.0963305 0.0962944 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= 8778 NPrTT= 40229 LenC2= 6695 LenP2D= 20047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.43D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 182 182 182 182 182 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2022.85125928257 -2022.51337680268 0.337882479894 -2023.19117220896 -0.677795406283 -2023.21645983200 -0.025287623041 -2023.23050861401 -0.014048782009 -2023.23200808538 -0.001499471372 -2023.23233728457 -0.000329199190 -2023.23238174243 -0.000044457856 -2023.23238395453 -0.000002212101 -2023.23279255206 -0.000408597530 -2023.23279280143 -0.000000249371 -2023.23279278369 0.000000017741 -2023.23279282432 -0.000000040633 -2023.23279282466 -0.000000000341 -2023.23279282469 -0.000000000025 -2023.23279282470 -0.000000000015 -2023.23279282 16 2.016273833998e+03 -7.069783132861e+03 1.888865670917e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084810. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.13D-15 1.01D-09 XBig12= 1.63D+02 3.77D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.13D-15 1.01D-09 XBig12= 1.99D+01 1.05D+00. 96 vectors produced by pass 2 Test12= 9.13D-15 1.01D-09 XBig12= 1.53D-01 9.08D-02. 95 vectors produced by pass 3 Test12= 9.13D-15 1.01D-09 XBig12= 1.87D-04 2.13D-03. 50 vectors produced by pass 4 Test12= 9.13D-15 1.01D-09 XBig12= 1.83D-08 1.71D-05. 4 vectors produced by pass 5 Test12= 9.13D-15 1.01D-09 XBig12= 1.09D-12 1.43D-07. 2 vectors produced by pass 6 Test12= 9.13D-15 1.01D-09 XBig12= 3.43D-16 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 439 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.985 -7.308 132.999 0.402 0.006 131.254 231.405 -17.985 235.835 0.937 0.468 245.150 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1286.500S 2017-04-26T10:36:00.000+02:00 -100.71793 -100.71785 -100.71783 -65.58047 -9.93430 -9.92145 -9.90672 -9.89836 -9.89391 -9.89044 -9.88965 -9.88838 -9.88064 -9.19714 -9.19708 -9.19705 -7.02069 -7.02061 -7.02059 -7.01023 -7.01014 -7.01012 -7.01005 -7.01002 -7.01000 -5.19738 -3.60946 -3.60940 -3.60489 -0.79260 -0.76071 -0.76054 -0.74764 -0.72571 -0.69880 -0.66157 -0.61745 -0.57207 -0.53841 -0.52121 -0.51303 -0.49010 -0.44964 -0.42716 -0.40607 -0.40040 -0.39531 -0.38260 -0.37904 -0.36717 -0.36553 -0.36240 -0.34137 -0.33793 -0.32291 -0.31621 -0.31424 -0.30669 -0.30648 -0.29647 -0.29595 -0.29298 -0.29198 -0.29079 -0.28456 -0.28285 -0.28228 -0.27532 -0.26390 -0.10073 -0.03500 -0.03197 0.03205 0.06965 0.08105 0.08713 0.09438 0.10046 0.11357 0.11944 0.12021 0.14112 0.14153 0.14259 0.15292 0.16166 0.16339 0.16443 0.17575 0.17694 0.18321 0.18616 0.19048 0.19468 0.20565 0.21680 0.22200 0.23198 0.23704 0.24752 0.25554 0.27189 0.27710 0.28259 0.28708 0.29328 0.30073 0.30320 0.31059 0.31354 0.32888 0.33413 0.34554 0.36171 0.36853 0.37131 0.37555 0.41184 0.41574 0.42211 0.44506 0.45528 0.48137 0.48481 0.49551 0.51081 0.51437 0.53521 0.54357 0.57897 0.58602 0.59545 0.64073 0.66860 0.67689 0.68906 0.71940 0.73074 0.73330 0.74836 0.79122 0.80674 0.83063 0.84891 0.86662 0.91196 0.93636 0.95781 0.96498 0.96606 0.98853 1.00250 1.01143 1.02139 1.02193 1.07421 1.08273 1.10617 1.11149 1.12238 1.13995 1.16108 1.16243 1.16687 1.17302 1.19272 1.24219 1.26331 1.32890 1.42534 1.53028 4.67984 4.69115 4.78493 5.35635 5.84644 5.85662 5.88220 5.88815 5.88856 5.89265 5.90043 5.92274 5.92798 8.61387 8.62711 8.72181 22.47590 22.53301 22.57019 22.59706 22.62219 22.64518 22.66415 22.67674 22.68465 142.68279 217.48058 217.49191 217.60724 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl Cl Si C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.241137 -0.241634 -0.241479 0.810611 -0.384372 -0.381936 -0.364649 -0.372195 -0.306893 -0.353983 -0.842919 -0.356230 -0.695880 0.196943 0.197120 0.193642 0.193554 0.197073 0.197190 0.191082 0.191017 0.220766 0.220374 0.188373 0.188348 0.285189 0.285179 0.195444 0.195361 0.216362 0.209846 0.209832 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl Si C C C C C C C C C -0.241137 -0.241634 -0.241479 0.810611 0.009691 0.005260 0.029614 0.009904 0.134248 0.022738 -0.272551 0.034574 -0.059840 0.00000 1.56027334e+00 5.36739805e-01 -2.96167846e-02 1.89985285e+02 -7.30822838e+00 1.32998977e+02 4.02247864e-01 5.89940729e-03 1.31253965e+02 -1.9297 -0.0015 0.0023 0.0026 4.3477 8.3098 19.8444 31.8084 41.2285 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5965 31.6970 40.3133 51.0827 67.9752 74.6487 96.1297 115.2136 117.8023 133.3169 133.9223 149.5277 152.8584 162.4025 205.7338 219.1450 226.2321 242.0252 315.8478 352.5419 409.0628 457.1571 480.7980 496.6553 526.5373 723.3245 729.0996 737.8112 754.9314 759.5625 807.5230 870.0779 888.5027 941.3906 983.8662 995.7069 1007.6025 1038.0348 1045.3566 1066.4191 1067.6093 1078.6559 1081.6187 1119.2046 1184.1948 1208.3895 1214.0889 1241.3792 1248.8847 1273.7088 1279.3104 1283.1096 1293.9522 1297.8550 1307.3108 1308.8921 1339.4337 1353.1404 1357.7946 1358.0399 1388.2719 1406.2028 1462.3357 1462.5656 1466.2893 1469.2071 1474.9503 1476.1110 1480.9808 1486.5203 1489.6230 2950.6573 2951.7837 2955.9723 2958.6164 2965.2184 2968.9239 2971.6422 2981.0604 2984.7606 2992.0253 2994.9641 3000.7540 3012.6027 3025.9833 3036.9100 3045.8170 3064.2453 3067.8605 3071.3079 5.9019 5.5474 2.3035 2.6624 5.9668 1.8709 2.5560 9.5210 1.8136 4.8209 4.9810 2.7585 1.9506 8.7851 3.1972 9.6796 1.1304 3.7089 5.5384 3.4425 6.4096 3.3784 3.2622 13.8065 15.8698 1.0621 1.0733 1.1142 5.3780 1.1879 1.2357 1.2597 1.8967 1.2353 4.7142 4.8761 1.1493 3.4913 3.2292 2.6678 1.1103 2.2819 2.2331 2.5591 1.8261 1.2523 1.4938 1.3042 1.3238 1.3035 1.1906 1.0412 1.0666 1.1221 1.0959 1.3246 1.3870 1.5028 1.5995 1.6139 1.2176 1.0795 1.0735 1.0723 1.0662 1.0752 1.0757 1.0426 1.0832 1.0902 1.0955 1.0589 1.0589 1.0592 1.0592 1.0590 1.0587 1.0364 1.0593 1.0968 1.0986 1.0576 1.1009 1.1031 1.1042 1.1044 1.1043 1.1028 1.1007 1.0993 0.0013 0.0033 0.0022 0.0041 0.0162 0.0061 0.0139 0.0745 0.0148 0.0505 0.0526 0.0363 0.0269 0.1365 0.0797 0.2739 0.0341 0.1280 0.3255 0.2521 0.6319 0.4160 0.4443 2.0065 2.5923 0.3274 0.3362 0.3573 1.8059 0.4038 0.4748 0.5619 0.8822 0.6450 2.6886 2.8483 0.6875 2.2165 2.0791 1.7875 0.7456 1.5643 1.5392 1.8887 1.5087 1.0774 1.2973 1.1841 1.2165 1.2459 1.1480 1.0099 1.0522 1.1136 1.1035 1.3370 1.4661 1.6212 1.7374 1.7537 1.3826 1.2577 1.3525 1.3515 1.3506 1.3674 1.3788 1.3385 1.3997 1.4194 1.4322 5.4318 5.4361 5.4529 5.4628 5.4862 5.4984 5.3924 5.5461 5.7572 5.7947 5.5892 5.8408 5.8988 5.9572 6.0011 6.0358 6.1007 6.1037 6.1095 0.6485 0.6422 0.0554 0.2396 0.5004 0.0078 0.0162 2.2205 0.0556 1.1366 2.1917 0.6712 0.0607 3.0975 1.9229 11.2764 0.0004 0.6651 2.8885 1.3503 36.6164 4.3982 11.5173 98.9634 134.0426 11.8527 2.5771 25.0249 39.4893 6.7727 12.7974 3.0730 4.3826 7.5722 7.5360 2.5708 1.8294 0.2606 1.7369 0.4435 11.5351 0.0315 0.5006 26.5863 0.0369 28.6112 1.1686 4.2153 0.6836 1.1231 0.0276 0.6837 0.2651 0.2349 0.0062 0.7341 1.2946 0.0964 0.2814 1.3504 11.0156 8.3547 0.1803 0.0531 0.9533 0.0058 2.6805 12.5147 1.1690 2.5123 33.8168 0.0807 0.4056 3.6345 1.6779 14.3255 168.5026 38.3188 33.6669 0.0427 0.0854 15.9228 0.2789 0.8459 0.8885 40.2901 123.1526 27.6287 101.2899 53.8529 17 17 17 14 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.00 0.13 -0.15 -0.01 0.02 0.17 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.17 0.00 0.00 -0.11 0.00 0.00 -0.20 0.00 0.00 -0.05 0.00 0.00 -0.17 0.00 0.00 0.06 0.00 0.00 -0.15 -0.01 0.00 0.14 0.00 0.00 0.27 -0.03 -0.01 -0.18 0.03 0.01 -0.18 0.04 0.00 -0.11 -0.04 0.00 -0.11 0.00 -0.02 -0.21 0.00 0.02 -0.21 -0.07 -0.02 -0.07 0.06 0.02 -0.07 -0.02 0.00 -0.17 0.02 0.01 -0.17 -0.07 -0.02 0.08 0.07 0.01 0.08 0.04 0.04 -0.18 -0.05 -0.04 -0.18 0.07 0.02 0.12 -0.08 -0.02 0.12 -0.01 0.00 0.33 0.08 0.02 0.29 -0.08 -0.02 0.29 0.12 0.13 -0.01 -0.11 0.00 0.01 -0.12 0.01 0.01 -0.01 -0.01 0.01 0.03 -0.17 -0.03 0.01 -0.12 0.00 0.02 -0.18 0.00 0.06 -0.05 -0.04 0.01 -0.16 -0.01 0.01 0.04 0.02 0.05 -0.12 0.01 0.08 0.14 -0.03 0.02 0.26 0.04 0.05 -0.20 -0.06 0.05 -0.13 -0.06 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