Gaussian 09 GINC-KIMIK2080 CBGUSER 000145321 EM64L-G09RevD.01 21-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 191.59209999999996 0 1 AuxInfo=1/0/N:10,11,12,13,14,7,8,2,4,6,3,5,9,1/E:(1,2)(3,4)/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:33ClCC3CC3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s3;s5s6;s3;s1s5s8;s2;s2;s4;s4;s6;s2;s4;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22962.inp" -scrdir="/scratch/" chk=000145321.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 000145321 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 35 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 2 3 3 4 4 4 4 5 5 6 6 7 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 3 10 11 15 6 8 5 12 13 16 7 9 7 14 17 9 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1.726 1.4933 1.5396 1.5397 1.0939 1.3949 1.3948 1.4945 1.5393 1.5392 1.0932 1.3948 1.3949 1.395 1.4933 1.087 1.395 1.0874 1.0952 1.0955 1.0958 1.0958 1.0956 1.0952 1.0952 1.0957 1.0958 1.0958 1.0957 1.0951 1.095 1.0961 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 10 10 11 2 2 6 5 5 5 12 12 13 4 4 7 3 3 7 5 5 6 3 3 9 1 1 5 2 2 2 19 19 20 2 2 2 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 6 6 6 31 31 32 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 10 11 15 11 15 15 6 8 8 12 13 16 13 16 16 7 9 9 7 14 14 6 17 17 9 18 18 5 8 8 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 112.4049 112.4173 111.3126 109.8985 105.1631 105.1623 120.9465 119.053 120.0005 112.3594 112.3674 111.6284 109.9433 105.0264 105.0258 118.3731 121.6265 120.0005 119.9913 120.9523 119.0563 120.0082 120.5116 119.4802 120.0082 120.4876 119.5042 121.2923 118.7164 119.9913 112.0882 110.5195 110.7778 107.5883 107.8663 107.834 110.7767 110.5258 112.089 107.831 107.864 107.5872 112.1644 110.5035 110.7915 107.5236 107.878 107.8079 110.7887 110.4995 112.1634 107.806 107.8756 107.5362 110.8786 111.4826 110.879 106.6521 110.137 106.6466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 15 15 3 3 3 11 11 11 15 15 15 3 3 3 10 10 10 15 15 15 2 2 8 8 2 2 6 6 12 12 13 13 16 16 5 5 5 13 13 13 16 16 16 5 5 5 12 12 12 16 16 16 4 4 9 9 4 4 7 7 3 3 14 14 3 3 3 7 7 7 3 3 18 18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 3 3 3 3 3 3 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 8 8 8 8 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 7 9 9 9 9 7 7 7 7 14 14 14 14 14 14 9 9 9 9 6 8 6 8 6 8 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 7 14 7 14 9 18 9 18 7 9 7 9 7 9 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 6 17 6 17 1 8 1 8 5 17 5 17 31 32 33 31 32 33 1 5 1 5 -117.7022 62.3117 117.6653 -62.3209 -0.022 179.9919 -65.051 174.9431 55.4866 60.9574 -59.0484 -178.5049 173.6811 53.6753 -65.7812 -55.4974 -174.9534 65.0372 178.5012 59.0451 -60.9643 65.7769 -53.6791 -173.6885 -179.986 0.0282 0.0 -179.9858 179.9768 -0.0055 -0.0095 -179.9918 62.3043 -117.6723 -62.3132 117.7101 179.9933 0.0166 -65.1941 174.8422 55.42 60.7494 -59.2142 -178.6365 173.2667 53.303 -66.1193 -55.4273 -174.8428 65.181 178.6338 59.2182 -60.7579 66.1161 -53.2994 -173.2756 -179.9865 0.0087 -0.0095 179.9858 -0.0357 179.9763 179.988 0.0 0.0095 -179.9858 179.9955 0.0002 61.3295 179.9961 -61.344 -118.6564 0.0102 118.6701 -179.9788 0.0095 0.0037 179.992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 198 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 33 33 33 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= 8001 NPrTT= 39131 LenC2= 7448 LenP2D= 24425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.30D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00243 0.00247 0.00260 0.00838 0.00855 0.00855 0.01562 0.01612 0.01671 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.03789 0.03821 0.04779 0.04927 0.05411 0.05411 0.05412 0.05422 0.05488 0.05492 0.05514 0.05522 0.05749 0.05803 0.07147 0.07242 0.15078 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16046 0.16121 0.16216 0.16376 0.16839 0.16858 0.18320 0.18543 0.23333 0.24387 0.25000 0.25003 0.25017 0.26341 0.27374 0.28547 0.28565 0.28585 0.29355 0.33026 0.33290 0.34071 0.34145 0.34150 0.34151 0.34154 0.34163 0.34168 0.34173 0.34179 0.34213 0.34217 0.34222 0.34228 0.34232 0.34248 0.34392 0.34469 0.35005 0.35119 0.35240 0.42130 0.42867 0.46282 0.46479 0.47495 0.49316 RFO step: Lambda=-1.03497133D-05. 1 2 3 0.00295046 0.00000644 0.00000000 0.00000590 0.00000034 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 3.47350 2.90041 2.93491 2.93492 2.09021 2.70111 2.67514 2.89383 2.93331 2.93331 2.08918 2.68291 2.67238 2.67426 2.87620 2.07425 2.65665 2.06939 2.08977 2.09041 2.08836 2.08835 2.09041 2.08977 2.09053 2.09020 2.08778 2.08779 2.09020 2.09053 2.09133 2.08519 2.09132 1.94676 1.94671 1.88677 1.93337 1.87327 1.87328 2.13977 2.07891 2.06451 1.94315 1.94318 1.87917 1.93758 1.87871 1.87871 2.10515 2.16522 2.01281 2.07362 2.12948 2.08008 2.16320 2.05561 2.06438 2.11117 2.09391 2.07810 2.10475 2.03738 2.14105 1.93805 1.92855 1.94219 1.88124 1.88009 1.89161 1.94219 1.92857 1.93803 1.89161 1.88008 1.88126 1.94177 1.92445 1.94014 1.88149 1.88384 1.89016 1.94014 1.92445 1.94178 1.89016 1.88385 1.88147 1.95362 1.93220 1.95362 1.87706 1.86630 1.87707 -2.05580 1.08583 2.05527 -1.08630 -0.00025 3.14137 -1.10099 3.09556 0.99320 1.07859 -1.00803 -3.11039 3.11854 1.03192 -1.07044 -0.99333 -3.09571 1.10084 3.11023 1.00786 -1.07878 1.07029 -1.03208 -3.11872 -3.14156 0.00002 0.00000 3.14158 3.14157 -0.00004 0.00000 3.14159 1.08634 -2.05524 -1.08596 2.05565 -3.14141 0.00020 -1.09426 3.10227 1.00580 1.08119 -1.00546 -3.10193 3.13321 1.04656 -1.04991 -1.00565 -3.10212 1.09444 3.10210 1.00563 -1.08100 1.05007 -1.04639 -3.13302 -3.14158 0.00002 0.00000 -3.14158 0.00000 3.14159 -3.14158 0.00001 0.00000 3.14158 -3.14158 0.00000 1.04755 -3.14159 -1.04753 -2.09406 -0.00001 2.09404 3.14157 -0.00001 -0.00001 -3.14159 0.00112 -0.00040 0.00000 0.00000 -0.00015 -0.00060 0.00001 -0.00055 -0.00001 -0.00001 -0.00012 0.00014 -0.00097 0.00001 -0.00011 -0.00022 -0.00010 -0.00028 -0.00012 -0.00017 -0.00011 -0.00011 -0.00017 -0.00012 -0.00013 -0.00018 -0.00011 -0.00011 -0.00018 -0.00014 -0.00017 -0.00011 -0.00016 -0.00006 -0.00006 0.00008 0.00015 -0.00006 -0.00006 -0.00024 0.00006 0.00017 -0.00006 -0.00006 0.00009 0.00017 -0.00007 -0.00007 0.00004 -0.00011 0.00008 0.00015 -0.00020 0.00005 -0.00036 0.00031 0.00006 -0.00044 0.00029 0.00016 -0.00028 -0.00013 0.00041 0.00022 0.00005 0.00002 -0.00012 -0.00011 -0.00008 0.00002 0.00005 0.00022 -0.00008 -0.00011 -0.00012 0.00024 0.00005 0.00000 -0.00013 -0.00011 -0.00007 0.00000 0.00005 0.00024 -0.00007 -0.00011 -0.00012 -0.00003 0.00015 -0.00003 -0.00011 0.00013 -0.00011 0.00005 0.00005 -0.00005 -0.00005 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00001 -0.00004 0.00002 -0.00003 -0.00006 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00004 0.00001 0.00000 0.00006 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00007 -0.00007 -0.00006 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00003 0.00002 -0.00003 -0.00006 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00003 0.00000 0.00001 0.00006 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 -0.00006 0.00006 0.00000 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00228 0.00043 -0.00037 -0.00037 -0.00017 0.00009 -0.00008 0.00024 -0.00038 -0.00038 -0.00019 0.00004 -0.00027 -0.00033 -0.00018 0.00008 -0.00055 -0.00012 -0.00010 -0.00008 -0.00013 -0.00013 -0.00008 -0.00010 -0.00012 -0.00008 -0.00014 -0.00014 -0.00008 -0.00012 -0.00003 -0.00020 -0.00003 -0.00015 -0.00015 -0.00005 0.00016 0.00010 0.00010 0.00001 0.00008 -0.00008 -0.00015 -0.00015 -0.00028 0.00020 0.00019 0.00019 0.00035 0.00047 -0.00081 0.00018 0.00013 -0.00031 0.00016 -0.00006 -0.00010 -0.00057 0.00036 0.00021 -0.00030 -0.00083 0.00113 -0.00029 0.00017 0.00000 0.00001 0.00004 0.00009 0.00000 0.00017 -0.00030 0.00009 0.00004 0.00001 -0.00029 0.00016 -0.00004 0.00001 0.00009 0.00007 -0.00004 0.00016 -0.00029 0.00007 0.00009 0.00001 -0.00004 0.00003 -0.00004 0.00010 -0.00015 0.00010 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00176 0.00183 0.00161 0.00157 0.00164 0.00142 0.00184 0.00192 0.00170 -0.00162 -0.00184 -0.00176 -0.00143 -0.00165 -0.00157 -0.00170 -0.00192 -0.00185 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00216 0.00222 0.00205 0.00201 0.00207 0.00190 0.00247 0.00253 0.00235 -0.00204 -0.00221 -0.00215 -0.00189 -0.00206 -0.00200 -0.00234 -0.00252 -0.00245 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00000 0.00012 -0.00012 0.00000 0.00012 0.00000 0.00000 0.00000 0.00000 0.00426 -0.00107 0.00019 0.00019 -0.00029 -0.00114 0.00020 -0.00159 0.00015 0.00015 -0.00020 0.00049 -0.00213 0.00024 -0.00013 -0.00056 -0.00008 -0.00077 -0.00025 -0.00043 -0.00023 -0.00022 -0.00042 -0.00024 -0.00029 -0.00045 -0.00023 -0.00023 -0.00045 -0.00029 -0.00040 -0.00021 -0.00039 -0.00022 -0.00021 0.00029 0.00093 -0.00042 -0.00042 -0.00101 0.00027 0.00074 -0.00018 -0.00018 0.00017 0.00117 -0.00053 -0.00053 0.00035 -0.00045 0.00010 0.00067 -0.00096 0.00029 -0.00134 0.00142 -0.00008 -0.00196 0.00139 0.00057 -0.00132 -0.00047 0.00179 0.00169 0.00017 0.00004 -0.00057 -0.00051 -0.00091 0.00004 0.00016 0.00170 -0.00091 -0.00051 -0.00057 0.00176 0.00015 -0.00006 -0.00058 -0.00057 -0.00079 -0.00007 0.00015 0.00176 -0.00079 -0.00057 -0.00057 0.00005 0.00055 0.00005 -0.00092 0.00114 -0.00093 0.00045 0.00045 -0.00045 -0.00045 0.00000 0.00000 -0.00596 -0.00645 -0.00544 -0.00570 -0.00619 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0.00001 0.00000 0.00000 3.48004 2.89976 2.93474 2.93475 2.08976 2.70005 2.67527 2.89247 2.93308 2.93308 2.08879 2.68345 2.66998 2.67417 2.87588 2.07377 2.65602 2.06850 2.08942 2.08990 2.08800 2.08800 2.08990 2.08942 2.09012 2.08968 2.08742 2.08742 2.08968 2.09012 2.09090 2.08477 2.09090 1.94639 1.94635 1.88701 1.93446 1.87296 1.87297 2.13877 2.07925 2.06517 1.94283 1.94286 1.87906 1.93895 1.87837 1.87837 2.10585 2.16524 2.01210 2.07447 2.12865 2.08006 2.16202 2.05698 2.06419 2.10864 2.09567 2.07888 2.10314 2.03607 2.14398 1.93945 1.92888 1.94223 1.88068 1.87962 1.89079 1.94223 1.92889 1.93943 1.89079 1.87962 1.88070 1.94323 1.92477 1.94003 1.88093 1.88336 1.88945 1.94004 1.92476 1.94325 1.88945 1.88336 1.88091 1.95363 1.93279 1.95363 1.87624 1.86728 1.87624 -2.05536 1.08627 2.05482 -1.08673 -0.00026 3.14137 -1.10519 3.09095 0.98938 1.07446 -1.01258 -3.11415 3.11445 1.02740 -1.07417 -0.98942 -3.09100 1.10513 3.11408 1.01250 -1.07456 1.07410 -1.02748 -3.11454 -3.14156 0.00003 0.00000 3.14159 3.14156 -0.00004 0.00000 3.14159 1.08700 -2.05457 -1.08662 2.05500 -3.14141 0.00021 -1.09886 3.09723 1.00152 1.07696 -1.01014 -3.10585 3.12914 1.04204 -1.05367 -1.00147 -3.09718 1.09892 3.10591 1.01021 -1.07688 1.05373 -1.04198 -3.12906 -3.14158 0.00002 -0.00001 3.14159 -0.00001 3.14158 -3.14158 0.00001 0.00000 3.14159 -3.14159 0.00000 1.04820 -3.14159 -1.04818 -2.09340 0.00000 2.09341 3.14158 -0.00001 -0.00001 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001122 0.000172 0.009369 0.002951 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.183601e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 2 3 3 4 4 4 4 5 5 6 6 7 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 3 10 11 15 6 8 5 12 13 16 7 9 7 14 17 9 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1.8381 1.5348 1.5531 1.5531 1.1061 1.4294 1.4156 1.5313 1.5522 1.5522 1.1055 1.4197 1.4142 1.4152 1.522 1.0976 1.4058 1.0951 1.1059 1.1062 1.1051 1.1051 1.1062 1.1059 1.1063 1.1061 1.1048 1.1048 1.1061 1.1063 1.1067 1.1034 1.1067 -DE/DX = 0.0011|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002 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 3 3 3 10 10 11 2 2 6 5 5 5 12 12 13 4 4 7 3 3 7 5 5 6 3 3 9 1 1 5 2 2 2 19 19 20 2 2 2 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 6 6 6 31 31 32 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 10 11 15 11 15 15 6 8 8 12 13 16 13 16 16 7 9 9 7 14 14 6 17 17 9 18 18 5 8 8 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 111.5412 111.5383 108.1037 110.7739 107.3306 107.331 122.5997 119.1126 118.2877 111.3343 111.3361 107.6684 111.015 107.6422 107.6422 120.6162 124.0582 115.3256 118.8099 122.01 119.1801 123.942 117.7777 118.2802 120.9614 119.9722 119.0664 120.5935 116.7331 122.6734 111.0422 110.4979 111.2792 107.7874 107.7213 108.3812 111.2793 110.4987 111.041 108.3812 107.7209 107.7882 111.255 110.2631 111.1617 107.8017 107.9362 108.2984 111.162 110.2628 111.2558 108.2985 107.9364 107.8004 111.9342 110.707 111.9342 107.5477 106.9309 107.5482 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = -0.0001 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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 10 10 11 11 15 15 3 3 3 11 11 11 15 15 15 3 3 3 10 10 10 15 15 15 2 2 8 8 2 2 6 6 12 12 13 13 16 16 5 5 5 13 13 13 16 16 16 5 5 5 12 12 12 16 16 16 4 4 9 9 4 4 7 7 3 3 14 14 3 3 3 7 7 7 3 3 18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 3 3 3 3 3 3 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 8 8 8 8 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 7 9 9 9 9 7 7 7 7 14 14 14 14 14 14 9 9 9 6 8 6 8 6 8 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 7 14 7 14 9 18 9 18 7 9 7 9 7 9 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 6 17 6 17 1 8 1 8 5 17 5 17 31 32 33 31 32 33 1 5 1 -117.7884 62.2134 117.758 -62.2401 -0.0146 179.9872 -63.0823 177.3627 56.9063 61.7989 -57.756 -178.2124 178.6794 59.1245 -61.332 -56.9139 -177.3709 63.0734 178.2032 57.7461 -61.8095 61.3229 -59.1341 -178.6897 -179.9981 0.0009 0.0001 179.9991 179.9985 -0.0021 0.0003 179.9996 62.2427 -117.7564 -62.2211 117.7799 -179.9897 0.0113 -62.6968 177.7468 57.6283 61.9477 -57.6088 -177.7273 179.5198 59.9633 -60.1552 -57.6196 -177.7382 62.7065 177.737 57.6184 -61.9369 60.1649 -59.9538 -179.509 -179.9993 0.0014 -0.0001 180.0005 0.0001 179.9997 -179.999 0.0005 -0.0002 179.9991 -179.9992 0.0001 60.0205 -179.9997 -60.0193 -119.9806 -0.0008 119.9797 179.999 -0.0006 -0.0004 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.59209999999996 AuxInfo=1/0/N:10,11,12,13,14,7,8,2,4,6,3,5,9,1/E:(1,2)(3,4)/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:33ClCC3CC3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s3;s5s6;s3;s1s5s8;s2;s2;s4;s4;s6;s2;s4;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.173349 0.000000 3.992990 1.493299 0.000000 3.081758 5.777237 4.283962 0.000000 2.725048 4.282975 2.789809 1.494546 0.000000 4.515652 2.513573 1.394910 3.771004 2.416109 0.000000 4.016300 3.791426 2.415994 2.482016 1.394806 1.394961 0.000000 2.690476 2.489655 1.394806 3.798035 2.415994 2.415971 2.789621 0.000000 1.725998 3.775723 2.416109 2.523064 1.394910 2.789925 2.415971 1.394961 0.000000 5.531796 1.539640 2.520529 6.518567 5.067710 3.586967 4.746594 3.082787 4.378213 0.000000 5.531728 1.539721 2.520779 6.518586 5.067636 3.586932 4.746514 3.083155 4.378299 2.520900 0.000000 4.142252 6.510042 5.062727 1.539306 2.520609 4.367172 3.071233 4.748808 3.593439 7.062596 7.499081 0.000000 4.142208 6.510466 5.063224 1.539211 2.520648 4.367516 3.071410 4.749349 3.593749 7.499396 7.063074 2.520900 0.000000 6.008907 2.930858 2.513639 4.969357 3.775714 1.493292 2.489823 3.791392 4.283082 4.006791 4.006822 5.347650 5.348065 0.000000 6.089315 1.093872 2.147997 6.262968 4.800002 2.614207 4.005918 3.406759 4.562911 2.109050 2.109110 6.879373 6.879816 2.421140 0.000000 2.513056 6.278859 4.812542 1.093235 2.152508 4.566545 3.404206 4.025506 2.634546 6.905692 6.905747 2.106470 2.106379 5.880114 6.903893 0.000000 4.884877 4.661134 3.397601 2.683759 2.160264 2.149432 1.087040 3.876629 3.404511 5.636265 5.636197 2.930119 2.930239 2.679331 4.682549 3.750952 0.000000 2.817512 2.696962 2.160344 4.670791 3.398141 3.404729 3.877034 1.087442 2.150022 2.948157 2.948627 5.641987 5.642522 4.671608 3.762096 4.707157 4.964055 0.000000 5.006818 2.199571 2.847376 6.491508 5.099556 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|33 H 1S|2S 0.74380 1.22406 0.97442 1.00937 1.08671 0.91736 1.79994 1.78698 1.80228 0.22716 0.22811 0.22756 0.89183 0.72819 0.91532 0.86995 0.61422 0.96320 1.17423 0.81404 0.72072 0.61076 0.87402 0.92345 0.85857 0.08210 0.17451 0.03937 1.17432 0.81380 0.75404 0.39691 0.91810 0.92557 0.77959 -0.16912 -0.29088 0.19823 1.17423 0.81406 0.72131 0.58910 0.86676 0.93133 0.85793 0.07762 0.18685 0.03691 1.17432 0.81384 0.75536 0.33321 0.92421 0.91671 0.78024 -0.15979 -0.52535 0.18864 1.17432 0.81378 0.75253 0.40084 0.93204 0.91140 0.77220 -0.09112 -0.13449 0.21334 1.17431 0.81385 0.74929 0.54853 0.93292 0.93441 0.78086 0.21753 0.24818 0.25228 1.17429 0.81389 0.74788 0.51476 0.91519 0.95015 0.78453 0.09766 0.18035 0.23567 1.17431 0.81376 0.73397 0.77945 0.93594 0.82152 0.85546 0.21812 -0.02153 0.27464 1.17424 0.81428 0.72775 0.68223 0.91482 0.91363 0.88662 0.21218 0.21682 0.16385 1.17424 0.81428 0.72774 0.68228 0.91477 0.91362 0.88659 0.21217 0.21683 0.16386 1.17425 0.81429 0.72803 0.68146 0.91529 0.91169 0.88742 0.21301 0.21215 0.16611 1.17425 0.81429 0.72803 0.68143 0.91528 0.91174 0.88746 0.21299 0.21215 0.16611 1.17414 0.81423 0.72422 0.71801 0.93414 0.89417 0.92761 0.26534 0.19474 0.22245 0.52570 0.23363 0.52025 0.24520 0.52133 0.22589 0.51798 0.22288 0.51587 0.26758 0.51551 0.26885 0.51485 0.25879 0.51483 0.25882 0.51548 0.26892 0.51586 0.26759 0.51660 0.27164 0.51531 0.26817 0.51464 0.25481 0.51465 0.25480 0.51531 0.26818 0.51662 0.27160 0.51352 0.25200 0.51651 0.24758 0.51346 0.25212 1.0066 -1.8518 0.0002 2.1077 -86.6088 -93.1102 -95.7545 1.4619 -0.0009 -0.0003 5.2157 -1.2857 -3.9300 1.4619 -0.0009 -0.0003 22.2264 -55.7445 -0.0005 13.8917 -16.3558 -0.0011 8.4982 -15.0613 -0.0001 0.0004 -3232.4984 -1301.7910 -449.3577 24.7991 -0.0366 69.0113 0.0106 -0.0047 0.0073 -778.1440 -648.8373 -300.8451 -0.0056 0.0026 4.4263 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.59209999999996 AuxInfo=1/0/N:10,11,12,13,14,7,8,2,4,6,3,5,9,1/E:(1,2)(3,4)/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:33ClCC3CC3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s3;s5s6;s3;s1s5s8;s2;s2;s4;s4;s6;s2;s4;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.298943 0.000000 4.113570 1.534830 0.000000 3.222554 5.962824 4.428480 0.000000 2.832727 4.431666 2.897654 1.531348 0.000000 4.653172 2.600522 1.429364 3.892092 2.502392 0.000000 4.117626 3.879372 2.448537 2.564208 1.419736 1.415160 0.000000 2.771247 2.544386 1.415626 3.898437 2.474425 2.442313 2.782208 0.000000 1.838099 3.848531 2.455215 2.602016 1.414164 2.816750 2.394406 1.405840 0.000000 5.615932 1.553090 2.553089 6.677748 5.191041 3.664091 4.816321 3.123483 4.431133 0.000000 5.616184 1.553094 2.553049 6.677657 5.190957 3.663830 4.816092 3.123664 4.431227 2.556411 0.000000 4.283044 6.677536 5.186078 1.552241 2.546378 4.465822 3.144091 4.832256 3.658115 7.204665 7.645054 0.000000 4.283401 6.677570 5.186121 1.552238 2.546404 4.465728 3.143938 4.832415 3.658307 7.645162 7.204576 2.558713 0.000000 6.174848 3.063054 2.581853 5.089677 3.871125 1.522018 2.533675 3.858484 4.337718 4.141606 4.141178 5.441053 5.440853 0.000000 6.207280 1.106093 2.152720 6.414729 4.914716 2.653036 4.061128 3.438953 4.607053 2.158467 2.158476 7.011993 7.012044 2.513641 0.000000 2.582669 6.399187 4.899182 1.105547 2.143578 4.645287 3.447378 4.065174 2.661498 6.995544 6.995473 2.161452 2.161449 5.972115 6.999175 0.000000 4.991420 4.759517 3.436539 2.733258 2.161715 2.163194 1.097646 3.879836 3.390015 5.719968 5.719653 2.978624 2.978285 2.701669 4.747744 3.789910 0.000000 2.848164 2.737692 2.179931 4.762743 3.450930 3.441245 3.876997 1.095076 2.161348 2.978262 2.978679 5.721431 5.721654 4.755466 3.799494 4.732349 4.974643 0.000000 5.016140 2.206436 2.843933 6.582481 5.156999 4.137451 5.086721 2.879298 4.154609 1.105857 2.830624 7.184305 7.642630 4.914796 3.091262 6.725567 6.086283 2.392828 0.000000 6.633047 2.199766 3.512421 7.759327 6.259099 4.563174 5.807253 4.150202 5.496627 1.106197 2.789867 8.288619 8.675646 4.792320 2.493639 8.086016 6.666159 3.897595 1.787173 0.000000 5.797110 2.208873 2.798557 6.535085 5.118630 3.601813 4.666437 3.431023 4.543084 1.105110 3.526097 6.825916 7.603663 3.979304 2.519337 6.917278 5.471888 3.497864 1.785544 1.793299 0.000000 5.797679 2.208877 2.798564 6.535045 5.118597 3.601405 4.666110 3.431427 4.543373 3.526094 1.105109 7.603576 6.825874 3.978526 2.519288 6.917292 5.471387 3.498599 3.851853 3.803897 4.385868 0.000000 6.633196 2.199779 3.512400 7.759253 6.259033 4.563014 5.807102 4.150299 5.496672 2.789801 1.106196 8.675566 8.288561 4.792043 2.493723 8.085939 6.665946 3.897832 3.163571 2.565903 3.803896 1.793298 0.000000 5.016306 2.206424 2.843791 6.582227 5.156759 4.137093 5.086354 2.879381 4.154572 2.830692 1.105856 7.642394 7.184017 4.914331 3.091259 6.725336 6.085834 2.393281 2.655952 3.163804 3.851863 1.785538 1.787181 0.000000 5.093204 6.585774 5.153271 2.208683 2.837351 4.180274 2.902366 5.103447 4.120285 7.187339 7.647442 1.106259 2.838521 4.881410 6.746142 3.095450 2.399729 6.092016 7.334878 8.228586 6.738213 7.557440 8.634880 7.803165 0.000000 4.888221 7.758086 6.253211 2.195932 3.504487 5.529978 4.170404 5.822479 4.563208 8.287925 8.673757 1.106086 2.788420 6.467927 8.101886 2.499367 3.897812 6.665278 8.224486 9.377140 7.911860 8.592272 9.721097 8.627784 1.787572 0.000000 4.100875 6.537047 5.116955 2.206407 2.795265 4.583789 3.451389 4.681225 3.598225 6.827968 7.604108 1.104808 3.526086 5.618062 6.935947 2.513472 3.502107 5.471550 6.736896 7.914168 6.357109 7.722161 8.595179 7.551229 1.788067 1.792028 0.000000 4.101545 6.536985 5.116913 2.206410 2.795236 4.583497 3.451027 4.681430 3.598514 7.604110 6.827779 3.526093 1.104808 5.617576 6.935897 2.513538 3.501483 5.471892 7.551349 8.595159 7.722142 6.356981 7.913999 6.736506 3.860060 3.799040 4.382167 0.000000 4.888440 7.758110 6.253242 2.195925 3.504500 5.529933 4.170328 5.822575 4.563317 8.673854 8.287809 2.788490 1.106085 6.467816 8.101945 2.499296 3.897633 6.665416 8.627998 9.721170 8.592357 7.911798 9.377056 8.224154 3.167743 2.560685 3.799043 1.792029 0.000000 5.093603 6.585966 5.153465 2.208694 2.837476 4.180307 2.902311 5.103744 4.120580 7.647704 7.187408 2.838447 1.106261 4.881303 6.746351 3.095457 2.399371 6.092377 7.803548 8.635099 7.557695 6.738304 8.228711 7.334751 2.670554 3.167504 3.860044 1.788071 1.787559 0.000000 6.676412 3.046597 2.920966 5.786426 4.538454 2.190815 3.277308 4.244556 4.874273 3.775651 4.335710 5.952537 6.323049 1.106684 2.335423 6.632321 3.475843 5.030937 4.676252 4.316116 3.411818 4.408405 4.815549 5.156198 5.372320 7.006592 5.953571 6.575150 7.324266 5.797440 0.000000 6.627927 4.150849 3.487753 4.983464 4.029811 2.172963 2.610087 4.615079 4.811310 5.190736 5.190278 5.157446 5.157149 1.103433 3.608310 5.981230 2.306768 5.601819 5.932927 5.862291 4.926125 4.925290 5.861985 5.932407 4.423019 6.101180 5.470218 5.469581 6.101010 4.422758 1.782882 0.000000 6.676403 3.046569 2.920956 5.786417 4.538441 2.190812 3.277300 4.244541 4.874259 4.336019 3.775060 6.323261 5.952384 1.106680 2.335583 6.632257 3.475833 5.030923 5.156435 4.815728 4.409094 3.410820 4.315706 4.675574 5.797633 7.324390 6.575593 5.953086 7.006511 5.372357 1.778434 1.782885 0.000000 0.8342391 0.3875890 0.3002408 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= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 39131 LenC2= 7410 LenP2D= 24171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.85D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 182 182 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -965.650761407136 -965.757794544700 -0.107033137563 -966.020779779394 -0.262985234694 -966.017778294633 0.003001484761 -966.042807517471 -0.025029222838 -966.043858933059 -0.001051415587 -966.043886859360 -0.000027926301 -966.043893685854 -0.000006826494 -966.043924660178 -0.000030974324 -966.043924401379 0.000000258799 -966.043925017941 -0.000000616562 -966.043925148172 -0.000000130231 -966.043925154364 -0.000000006192 -966.043925154708 -0.000000000344 -966.043925154736 -0.000000000028 -966.043925154753 -0.000000000017 -966.043925155 16 9.629323459507e+02 -4.288141544871e+03 1.348602181939e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 402653184 MDV= 251296413 LenX= 251296413 LenY= 251261376 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.96030686e-01 -7.28569998e-01 8.06652838e-05 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 17 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019144414 0.044009847 0.000001228 0.022703318 0.005074222 -0.000002371 0.008108253 0.006055160 -0.000030210 -0.023755569 -0.003895134 0.000030217 -0.021419379 0.001035420 0.000023811 -0.005648866 -0.016621988 0.000014645 0.006868059 0.002363076 -0.000001934 -0.000519702 0.008524604 -0.000018821 0.022815856 -0.028877354 -0.000004596 -0.000418283 -0.000198152 0.003269812 -0.000419918 -0.000214629 -0.003274575 0.000970567 -0.000055761 0.003660435 0.000953977 -0.000025495 -0.003679797 -0.001315737 -0.010145323 -0.000086407 -0.002953152 -0.008230358 -0.000001265 0.003511188 0.009353915 0.000003115 -0.004142586 -0.003338106 -0.000005090 0.003017096 0.004102594 0.000004637 -0.002074679 0.006545796 0.000108950 0.006828617 -0.000446344 -0.000238779 -0.002305978 -0.001882036 0.005824166 -0.002298050 -0.001872838 -0.005801654 0.006768692 -0.000446399 0.000252353 -0.002073548 0.006531498 -0.000103759 0.002104943 -0.006891233 0.000148052 -0.006597798 0.000562044 -0.000427000 0.002128425 0.002126517 0.005568760 0.002128861 0.002133143 -0.005583609 -0.006593205 0.000543869 0.000424709 0.002097444 -0.006935759 -0.000153098 0.007529984 -0.002874263 0.002820695 -0.004334562 -0.003148406 0.000001608 0.007480146 -0.002862127 -0.002744227 0.044009847 0.008335708 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -966.058381818414 -966.058748564222 -0.000366745807 -966.058719834648 0.000028729574 -966.058760313993 -0.000040479346 -966.058835987751 -0.000075673758 -966.058835591977 0.000000395774 -966.058836266230 -0.000000674253 -966.058836406985 -0.000000140756 -966.058836416880 -0.000000009894 -966.058836417390 -0.000000000510 -966.058836417497 -0.000000000107 -966.058836417499 -0.000000000002 -966.058836417 12 9.619274896168e+02 -4.245876057950e+03 1.328081925439e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 402653184 MDV= 251296413 LenX= 251296413 LenY= 251261376 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= 17391 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 33 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|33 H 1S|2S 0.74383 1.22403 0.97467 1.00995 1.08583 0.92864 1.79991 1.78539 1.80236 0.22759 0.22882 0.22793 0.88627 0.70034 0.91188 0.90736 0.65104 0.98439 1.17431 0.81407 0.71955 0.62780 0.85325 0.91519 0.85325 0.08260 0.17062 0.03844 1.17441 0.81385 0.75189 0.45497 0.90164 0.90811 0.76577 -0.15505 -0.27262 0.20643 1.17431 0.81409 0.72105 0.60549 0.84188 0.92796 0.85363 0.07538 0.18731 0.03443 1.17440 0.81388 0.75451 0.38396 0.91358 0.89823 0.77052 -0.15734 -0.45648 0.19455 1.17440 0.81386 0.75070 0.44198 0.91477 0.89627 0.76605 -0.09895 -0.13513 0.21655 1.17436 0.81388 0.74842 0.57065 0.92101 0.92337 0.77588 0.19379 0.23535 0.26411 1.17433 0.81393 0.74837 0.52925 0.90625 0.94410 0.78197 0.08287 0.17314 0.24381 1.17449 0.81376 0.73473 0.81231 0.91935 0.76791 0.84273 0.16358 -0.02934 0.27126 1.17428 0.81431 0.72655 0.69188 0.91050 0.90694 0.87986 0.21207 0.21351 0.16397 1.17428 0.81431 0.72656 0.69187 0.91051 0.90695 0.87985 0.21207 0.21354 0.16394 1.17428 0.81433 0.72669 0.69098 0.91079 0.90566 0.88087 0.21220 0.20955 0.16659 1.17428 0.81433 0.72669 0.69099 0.91079 0.90565 0.88088 0.21221 0.20953 0.16661 1.17419 0.81428 0.72231 0.73437 0.92862 0.87978 0.92190 0.26670 0.18914 0.22510 0.52025 0.25200 0.51423 0.25268 0.51703 0.24837 0.51329 0.23220 0.51148 0.27358 0.51092 0.27606 0.51081 0.26382 0.51081 0.26383 0.51092 0.27606 0.51148 0.27356 0.51186 0.27952 0.51080 0.27530 0.51065 0.25890 0.51065 0.25890 0.51080 0.27529 0.51186 0.27953 0.50862 0.25826 0.51263 0.25396 0.50862 0.25826 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.080242 -0.249087 0.450606 -0.235532 0.710189 0.259489 -0.620808 -0.398023 -0.470763 -0.693893 -0.693888 -0.691943 -0.691952 -0.856381 0.227742 0.233098 0.234603 0.254508 0.214934 0.213019 0.225370 0.225364 0.213018 0.214952 0.208623 0.213907 0.230455 0.230452 0.213910 0.208610 0.233124 0.233414 0.233126 0.00000 4.59538265e-01 -9.00486948e-01 -1.40919625e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1680 -2.2888 -0.0004 2.5696 -85.6745 -94.2741 -96.0874 2.1842 0.0004 -0.0001 6.3375 -2.2621 -4.0754 2.1842 0.0004 -0.0001 21.7974 -64.2891 -0.0301 16.4089 -18.6581 -0.0097 8.2049 -16.1856 -0.0123 0.0011 -3344.1064 -1386.8357 -457.4498 33.1672 0.0645 69.7858 -0.0960 0.0641 -0.0956 -814.0218 -669.2545 -317.0529 -0.0328 0.0240 4.8602 0 -966.0588364 7.213E-9 3.413E-4 4.7117683,-1.6818183,-3.0299499,1.6238625,0.0003006,-0.0000386 C01 [X(C13H19Cl1)] 0.4595383 -0.9004869 -0.0001409 @ -0.000501598 0.001004174 -0.000000065 -0.000370955 -0.000335299 -0.000000526 -0.000211859 -0.000527269 0.000000850 0.000532045 0.000199233 -0.000000211 0.000016054 0.001101009 -0.000000419 0.000354671 0.000554924 -0.000001186 -0.000402379 -0.000555478 -0.000000202 0.000394115 0.000801857 0.000000816 0.000182697 -0.002335974 -0.000000163 -0.000098752 0.000016110 -0.000125466 -0.000099014 0.000016345 0.000125949 0.000088528 -0.000005250 -0.000120335 0.000088741 -0.000007191 0.000120233 0.000290669 0.000173629 0.000002609 0.000095083 0.000189181 -0.000000054 -0.000115338 -0.000160548 -0.000000017 0.000216766 0.000117725 0.000000275 -0.000199275 -0.000211942 -0.000000085 0.000135481 -0.000095958 0.000123394 -0.000172772 0.000002276 0.000087967 0.000076522 0.000072035 -0.000059314 0.000076067 0.000071655 0.000058596 -0.000171848 0.000001793 -0.000087870 0.000135613 -0.000095321 -0.000123290 -0.000141866 0.000113203 0.000128384 0.000178182 -0.000006542 0.000082383 -0.000059026 -0.000076236 -0.000064205 -0.000059447 -0.000076133 0.000064680 0.000178072 -0.000006021 -0.000082178 -0.000141172 0.000114466 -0.000128417 -0.000229103 -0.000019965 -0.000047186 0.000163080 -0.000013901 -0.000000398 -0.000227983 -0.000020588 0.000045451 191.59209999999996 AuxInfo=1/0/N:10,11,12,13,14,7,8,2,4,6,3,5,9,1/E:(1,2)(3,4)/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:33ClCC3CC3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s3;s5s6;s3;s1s5s8;s2;s2;s4;s4;s6;s2;s4;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000145321 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H19Cl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 191.59209999999996 0 1 AuxInfo=1/0/N:10,11,12,13,14,7,8,2,4,6,3,5,9,1/E:(1,2)(3,4)/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:33ClCC3CC3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s3;s5s6;s3;s1s5s8;s2;s2;s4;s4;s6;s2;s4;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23401.inp" -scrdir="/scratch/" chk=000145321-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 000145321 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 35 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002312 0.000331 0.010536 0.003111 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.456072e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 989.8078617443 186 424 186 57 57 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.59209999999996 AuxInfo=1/0/N:10,11,12,13,14,7,8,2,4,6,3,5,9,1/E:(1,2)(3,4)/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:33ClCC3CC3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s3;s5s6;s3;s1s5s8;s2;s2;s4;s4;s6;s2;s4;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.298942 0.000000 4.113571 1.534830 0.000000 3.222553 5.962823 4.428480 0.000000 2.832727 4.431666 2.897654 1.531348 0.000000 4.653172 2.600522 1.429365 3.892091 2.502391 0.000000 4.117626 3.879371 2.448537 2.564208 1.419736 1.415159 0.000000 2.771247 2.544385 1.415625 3.898437 2.474425 2.442313 2.782208 0.000000 1.838099 3.848530 2.455216 2.602016 1.414164 2.816751 2.394406 1.405840 0.000000 5.615932 1.553090 2.553089 6.677747 5.191041 3.664092 4.816321 3.123482 4.431134 0.000000 5.616183 1.553094 2.553048 6.677656 5.190956 3.663831 4.816092 3.123663 4.431227 2.556411 0.000000 4.283043 6.677536 5.186079 1.552241 2.546378 4.465822 3.144092 4.832256 3.658115 7.204665 7.645054 0.000000 4.283400 6.677569 5.186120 1.552238 2.546404 4.465728 3.143938 4.832415 3.658307 7.645161 7.204575 2.558713 0.000000 6.174848 3.063054 2.581853 5.089676 3.871124 1.522018 2.533674 3.858484 4.337718 4.141606 4.141178 5.441053 5.440852 0.000000 6.207280 1.106094 2.152720 6.414728 4.914716 2.653037 4.061128 3.438953 4.607054 2.158467 2.158476 7.011992 7.012043 2.513640 0.000000 2.582668 6.399186 4.899182 1.105547 2.143578 4.645287 3.447378 4.065174 2.661497 6.995543 6.995473 2.161452 2.161449 5.972115 6.999174 0.000000 4.991419 4.759516 3.436539 2.733258 2.161714 2.163193 1.097646 3.879836 3.390014 5.719967 5.719653 2.978624 2.978284 2.701670 4.747744 3.789909 0.000000 2.848164 2.737691 2.179931 4.762743 3.450930 3.441245 3.876997 1.095076 2.161349 2.978261 2.978678 5.721431 5.721654 4.755465 3.799494 4.732349 4.974643 0.000000 5.016140 2.206436 2.843932 6.582480 5.156998 4.137451 5.086721 2.879297 4.154609 1.105856 2.830623 7.184304 7.642629 4.914796 3.091262 6.725566 6.086283 2.392828 0.000000 6.633047 2.199765 3.512420 7.759326 6.259098 4.563174 5.807253 4.150201 5.496627 1.106197 2.789866 8.288618 8.675645 4.792319 2.493639 8.086015 6.666158 3.897594 1.787173 0.000000 5.797110 2.208873 2.798557 6.535085 5.118629 3.601814 4.666437 3.431023 4.543084 1.105110 3.526097 6.825916 7.603662 3.979303 2.519337 6.917278 5.471887 3.497864 1.785544 1.793299 0.000000 5.797679 2.208877 2.798563 6.535044 5.118596 3.601405 4.666109 3.431427 4.543373 3.526094 1.105110 7.603575 6.825873 3.978525 2.519288 6.917291 5.471386 3.498599 3.851853 3.803897 4.385868 0.000000 6.633196 2.199779 3.512400 7.759253 6.259033 4.563015 5.807102 4.150299 5.496673 2.789801 1.106196 8.675566 8.288561 4.792043 2.493723 8.085939 6.665946 3.897832 3.163571 2.565902 3.803896 1.793299 0.000000 5.016306 2.206424 2.843791 6.582227 5.156759 4.137094 5.086355 2.879381 4.154572 2.830692 1.105856 7.642394 7.184017 4.914332 3.091260 6.725336 6.085834 2.393281 2.655952 3.163804 3.851863 1.785539 1.787182 0.000000 5.093203 6.585774 5.153272 2.208683 2.837351 4.180273 2.902366 5.103447 4.120285 7.187339 7.647442 1.106259 2.838521 4.881410 6.746142 3.095450 2.399729 6.092016 7.334878 8.228586 6.738213 7.557440 8.634880 7.803165 0.000000 4.888221 7.758086 6.253212 2.195933 3.504488 5.529978 4.170405 5.822480 4.563208 8.287925 8.673758 1.106086 2.788421 6.467927 8.101886 2.499368 3.897812 6.665279 8.224487 9.377140 7.911860 8.592272 9.721097 8.627785 1.787572 0.000000 4.100875 6.537047 5.116955 2.206407 2.795265 4.583789 3.451390 4.681225 3.598225 6.827968 7.604108 1.104807 3.526085 5.618062 6.935947 2.513472 3.502106 5.471551 6.736895 7.914168 6.357108 7.722161 8.595179 7.551230 1.788067 1.792028 0.000000 4.101545 6.536985 5.116913 2.206410 2.795236 4.583496 3.451027 4.681430 3.598514 7.604110 6.827779 3.526093 1.104808 5.617575 6.935897 2.513538 3.501482 5.471891 7.551348 8.595159 7.722141 6.356981 7.913999 6.736507 3.860060 3.799041 4.382166 0.000000 4.888439 7.758110 6.253242 2.195925 3.504500 5.529932 4.170328 5.822574 4.563316 8.673854 8.287809 2.788490 1.106085 6.467816 8.101944 2.499295 3.897632 6.665416 8.627997 9.721169 8.592356 7.911797 9.377056 8.224154 3.167742 2.560685 3.799042 1.792030 0.000000 5.093602 6.585966 5.153465 2.208694 2.837476 4.180307 2.902311 5.103744 4.120580 7.647705 7.187409 2.838448 1.106261 4.881304 6.746351 3.095456 2.399372 6.092377 7.803547 8.635099 7.557695 6.738303 8.228712 7.334751 2.670554 3.167504 3.860044 1.788071 1.787558 0.000000 6.676412 3.046597 2.920966 5.786425 4.538454 2.190815 3.277308 4.244555 4.874274 3.775651 4.335710 5.952537 6.323049 1.106684 2.335423 6.632321 3.475844 5.030937 4.676252 4.316116 3.411818 4.408405 4.815549 5.156198 5.372320 7.006593 5.953571 6.575150 7.324266 5.797440 0.000000 6.627926 4.150849 3.487753 4.983464 4.029810 2.172962 2.610086 4.615079 4.811310 5.190736 5.190278 5.157446 5.157148 1.103433 3.608310 5.981229 2.306769 5.601818 5.932926 5.862291 4.926125 4.925289 5.861985 5.932408 4.423019 6.101180 5.470218 5.469580 6.101010 4.422758 1.782882 0.000000 6.676402 3.046569 2.920956 5.786416 4.538440 2.190812 3.277299 4.244540 4.874259 4.336019 3.775060 6.323261 5.952383 1.106681 2.335582 6.632257 3.475833 5.030923 5.156435 4.815728 4.409094 3.410819 4.315706 4.675575 5.797633 7.324390 6.575593 5.953085 7.006511 5.372357 1.778434 1.782885 0.000000 C13H19Cl C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.59209999999996 AuxInfo=1/0/N:10,11,12,13,14,7,8,2,4,6,3,5,9,1/E:(1,2)(3,4)/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:33ClCC3CC3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s3;s5s6;s3;s1s5s8;s2;s2;s4;s4;s6;s2;s4;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8342392 0.3875890 0.3002409 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= 8001 NPrTT= 39131 LenC2= 7410 LenP2D= 24171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.85D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 182 182 182 182 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -965.704380898350 -965.799265707913 -0.094884809562 -966.038627539607 -0.239361831694 -966.032485432516 0.006142107090 -966.057096518840 -0.024611086324 -966.058596870411 -0.001500351571 -966.058631036261 -0.000034165850 -966.058645038321 -0.000014002060 -966.058646517423 -0.000001479103 -966.058788191117 -0.000141673694 -966.058788492372 -0.000000301255 -966.058788460702 0.000000031671 -966.058788564498 -0.000000103796 -966.058788569682 -0.000000005184 -966.058788570234 -0.000000000552 -966.058788570271 -0.000000000038 -966.058788570272 -0.000000000001 -966.058788570 17 9.619275930574e+02 -4.245876067834e+03 1.328081824462e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 402653184 MDV= 251296101 LenX= 251296101 LenY= 251261064 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511285. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.35D-15 1.00D-09 XBig12= 2.73D+02 9.58D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.35D-15 1.00D-09 XBig12= 6.80D+01 1.70D+00. 99 vectors produced by pass 2 Test12= 7.35D-15 1.00D-09 XBig12= 1.87D-01 4.48D-02. 99 vectors produced by pass 3 Test12= 7.35D-15 1.00D-09 XBig12= 6.65D-05 9.93D-04. 54 vectors produced by pass 4 Test12= 7.35D-15 1.00D-09 XBig12= 8.57D-09 1.12D-05. 4 vectors produced by pass 5 Test12= 7.35D-15 1.00D-09 XBig12= 5.11D-13 7.21D-08. 2 vectors produced by pass 6 Test12= 7.35D-15 1.00D-09 XBig12= 4.53D-16 3.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 456 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.944 3.685 157.847 -0.004 -0.010 103.082 306.112 16.267 303.059 -0.005 -0.020 156.145 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1831S 2017-07-21T18:51:20.000+02:00 -100.69338 -9.95560 -9.91696 -9.91577 -9.91264 -9.91038 -9.90675 -9.90644 -9.90297 -9.89531 -9.88535 -9.88534 -9.88212 -9.88211 -9.17247 -6.99791 -6.98462 -6.98438 -0.80353 -0.76078 -0.73602 -0.71013 -0.68629 -0.65495 -0.61488 -0.61165 -0.61107 -0.57265 -0.53166 -0.52011 -0.48953 -0.44322 -0.43484 -0.39943 -0.39386 -0.38949 -0.38241 -0.37610 -0.36817 -0.36452 -0.36046 -0.35882 -0.34020 -0.34016 -0.33659 -0.32229 -0.31774 -0.30262 -0.30122 -0.29518 -0.28793 -0.28380 -0.27925 -0.26985 -0.25520 -0.21654 -0.20343 -0.04006 -0.03160 -0.00784 0.07879 0.08453 0.08970 0.09395 0.11155 0.11521 0.11554 0.12188 0.12475 0.13097 0.14127 0.15122 0.15347 0.15973 0.16491 0.16498 0.17102 0.18043 0.18739 0.18813 0.18916 0.19395 0.19756 0.19983 0.21283 0.21707 0.22294 0.22993 0.23763 0.25377 0.26300 0.27210 0.27951 0.27973 0.29075 0.29896 0.30800 0.31262 0.32814 0.33033 0.33691 0.34642 0.34951 0.36000 0.37652 0.37951 0.38815 0.39602 0.40673 0.40777 0.41946 0.42520 0.44019 0.44723 0.45602 0.45886 0.47085 0.48175 0.49110 0.50422 0.52536 0.55277 0.56329 0.57536 0.58791 0.58800 0.62558 0.64505 0.66294 0.69375 0.72445 0.73204 0.76353 0.77390 0.83400 0.86836 0.88469 0.90799 0.92111 0.94870 0.95392 0.95789 0.97250 0.99599 1.04810 1.06369 1.06865 1.08293 1.09316 1.10354 1.10416 1.11115 1.11692 1.12153 1.12907 1.13616 1.13618 1.17898 1.21564 1.22262 1.22927 1.23030 1.25942 1.28822 1.36259 1.37175 1.40727 1.46817 5.89422 5.92773 5.93867 8.87279 22.32479 22.53886 22.56773 22.57610 22.62325 22.62718 22.63485 22.65014 22.67775 22.69391 22.70447 22.74476 22.82131 217.78124 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.080256 -0.249028 0.451010 -0.235497 0.710366 0.259334 -0.620949 -0.398138 -0.470791 -0.693934 -0.693929 -0.691952 -0.691961 -0.856335 0.227691 0.233081 0.234581 0.254486 0.214935 0.213020 0.225360 0.225354 0.213020 0.214952 0.208621 0.213907 0.230450 0.230448 0.213910 0.208607 0.233108 0.233419 0.233110 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 Cl C C C C C C C C C C C C C -0.080256 -0.021336 0.451010 -0.002417 0.710366 0.259334 -0.386368 -0.143652 -0.470791 -0.040619 -0.040603 -0.038975 -0.038996 -0.156698 0.00000 -5.10958708e-01 -8.72479220e-01 1.40634148e-04 1.91944083e+02 3.68468346e+00 1.57847178e+02 -3.71840739e-03 -9.51540658e-03 1.03082008e+02 -9.8379 -7.6065 -0.0029 -0.0028 -0.0027 10.5071 16.3024 18.6991 61.2351 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9628 17.9844 61.2325 109.7937 139.0088 148.3447 166.3778 167.3404 212.0566 213.5167 223.0590 240.6215 242.1498 255.6365 279.8702 300.0960 339.4442 358.9707 395.1624 462.4636 464.8869 473.0396 479.7172 573.2328 587.3896 664.3659 688.8815 736.3352 746.4093 863.7234 888.6452 889.4310 896.1480 915.9041 919.4733 947.4310 954.7959 955.7093 996.1955 1040.8906 1062.1664 1082.1383 1113.9122 1114.0863 1116.1467 1143.0131 1172.9220 1199.9820 1259.5732 1262.7430 1308.0384 1309.3779 1316.1514 1336.3059 1372.4945 1376.9940 1377.6852 1385.1880 1396.4543 1398.1144 1401.2218 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