Gaussian 09 GINC-KIMIK2078 CBGUSER 000297939 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 205.55419999999992 0 1 AuxInfo=1/0/N:14,9,10,12,11,8,7,13,6,1,5,4,2,3/E:(2,3)/CRV:1.2,4.2,8.3,12.1/rA:28ClOOO1NCCCCCCC2C3C2HHHHHHHHHHHHHH/rB:;;;;s2;s3;s2s7;s6;s6;s1s7;s6;s3s4s5;s12;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25925.inp" -scrdir="/scratch/" chk=000297939.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000297939 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 14 11 6 8 7 13 13 13 27 28 9 10 12 8 11 15 16 17 18 19 20 21 22 23 24 25 14 26 1.7846 1.4581 1.4328 1.4688 1.3854 1.2144 1.3864 1.0089 1.0097 1.5321 1.5307 1.4629 1.5374 1.5224 1.1177 1.1016 1.1131 1.0976 1.0991 1.0943 1.0977 1.096 1.0961 1.1068 1.113 1.2042 1.0343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 13 13 27 2 2 2 9 9 10 3 3 3 8 8 11 2 2 2 7 7 16 6 6 6 18 18 19 6 6 6 21 21 22 1 1 1 7 7 24 3 3 4 2 3 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 13 13 13 8 13 27 28 28 9 10 12 10 12 12 8 11 15 11 15 15 7 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 7 24 25 24 25 25 4 5 5 118.4919 116.5976 120.3471 118.7388 117.0346 100.885 110.2325 110.792 112.7187 110.9781 110.8544 102.1205 108.3175 108.2248 114.6909 111.4275 111.4259 109.0384 112.0171 102.5872 113.1415 110.3097 109.2392 110.7995 110.8108 111.6491 106.6406 108.5506 108.2133 110.5405 112.3219 111.379 107.4582 107.689 107.2344 109.2454 108.5033 107.9862 111.841 110.9451 108.2122 123.9726 108.8308 127.1688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 A47 A48 6 12 6 12 12 14 12 14 14 26 14 26 1 1 1 1 -1 -1 -2 -2 181.3734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.2911 179.951 180.2155 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 8 8 8 6 6 6 13 13 13 7 7 27 27 28 28 2 2 2 10 10 10 12 12 12 2 2 2 9 9 9 12 12 12 3 3 3 11 11 11 15 15 15 3 3 3 8 8 8 15 15 15 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 6 6 6 8 8 8 7 7 7 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 10 12 7 16 17 8 11 15 4 5 3 4 3 4 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 2 16 17 2 16 17 2 16 17 1 24 25 1 24 25 1 24 25 -178.4979 62.1601 -60.9181 93.5686 -32.4459 -149.4774 -165.6975 72.8931 -48.0457 -4.1605 174.0409 9.8726 -171.9992 167.0531 -14.8187 -60.8068 57.363 178.0672 56.729 174.8988 -64.3969 -178.2503 -60.0805 60.6238 48.5893 -71.4219 168.2682 -63.2808 176.708 56.398 171.6311 51.6199 -68.6901 116.5365 -118.0999 4.6028 -126.5573 -1.1938 121.509 1.2016 126.5651 -110.7321 55.7754 175.9123 -63.161 -57.5304 62.6065 -176.4668 174.7099 -65.1532 55.7735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 168 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 28 28 28 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= 6786 NPrTT= 33746 LenC2= 6222 LenP2D= 20503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.00D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00264 0.00352 0.00464 0.00523 0.00829 0.01213 0.01525 0.01862 0.01937 0.03037 0.03445 0.04113 0.04975 0.05314 0.05351 0.05542 0.05580 0.05619 0.05680 0.05745 0.05796 0.06060 0.07021 0.07263 0.07642 0.07963 0.08964 0.10596 0.11700 0.13595 0.14874 0.15355 0.15766 0.15933 0.16000 0.16013 0.16017 0.16042 0.16063 0.16161 0.18025 0.18521 0.19908 0.20753 0.21282 0.22679 0.23532 0.25034 0.25749 0.28268 0.29243 0.29409 0.29996 0.31543 0.31795 0.32270 0.32443 0.33003 0.33338 0.33670 0.33833 0.33946 0.33994 0.34234 0.34309 0.34392 0.36283 0.37432 0.39062 0.41945 0.45159 0.46144 0.46233 0.48767 0.49204 0.89134 1.03168 RFO step: Lambda=-1.79497985D-08. 1 2 0.00105095 0.00000037 0.00000023 0.00000005 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3.57730 2.83088 2.77943 2.80403 2.66440 2.37738 2.59871 1.92218 1.91954 2.91701 2.92949 2.80886 2.90151 2.88699 2.09249 2.09181 2.08325 2.08518 2.08217 2.08502 2.08516 2.08619 2.08679 2.08079 2.07604 2.33134 2.03161 2.03508 2.01444 2.09961 2.07310 2.11042 1.80362 1.91582 1.94197 1.94369 1.92970 1.92610 1.85042 1.93972 1.88944 1.99940 1.92059 1.86243 1.93402 1.95221 1.86261 1.90616 1.90907 1.89875 1.90132 1.92370 1.93039 1.89677 1.90663 1.90465 1.90159 1.94645 1.92948 1.89789 1.90466 1.88313 1.96316 1.83841 1.84874 1.93241 1.94521 1.93168 2.17216 1.90601 2.20501 3.14527 3.15718 3.13655 3.15284 -2.93654 1.27168 -0.86547 1.83379 -0.29771 -2.37239 -2.70106 1.39920 -0.64077 -0.05720 3.08864 -0.02665 3.11930 3.12615 -0.01109 -1.00548 1.07415 -3.10127 1.05009 3.12972 -1.04571 -3.08504 -1.00541 1.10235 1.00046 -1.09464 3.09343 -0.98607 -3.08117 1.10690 -3.13619 1.05190 -1.04321 1.30438 -2.82064 -0.74438 -2.83315 -0.67499 1.40127 -0.73509 1.42308 -2.78385 1.18792 -3.04367 -0.88541 -0.90879 1.14281 -2.98212 -3.03885 -0.98725 1.17100 -0.00001 0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00006 0.00005 0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00005 -0.00003 0.00010 -0.00005 0.00002 0.00003 0.00002 0.00001 0.00005 -0.00011 0.00000 -0.00010 0.00001 0.00000 -0.00005 0.00009 0.00006 0.00006 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00004 -0.00015 0.00011 0.00000 0.00003 0.00005 0.00001 0.00004 -0.00001 -0.00008 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00013 0.00003 0.00000 0.00024 0.00014 0.00017 0.00051 0.00064 0.00057 -0.00003 -0.00012 -0.00014 -0.00011 -0.00002 0.00002 0.00010 -0.00023 -0.00015 0.00009 0.00012 0.00009 0.00009 0.00012 0.00009 0.00015 0.00018 0.00015 0.00018 0.00031 0.00026 0.00013 0.00026 0.00021 0.00012 0.00024 0.00020 -0.00030 -0.00039 -0.00029 -0.00022 -0.00032 -0.00022 -0.00027 -0.00036 -0.00027 0.00004 0.00005 0.00003 -0.00005 -0.00004 -0.00006 0.00006 0.00007 0.00005 -0.00003 0.00001 0.00007 -0.00007 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00002 -0.00005 0.00001 0.00004 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00009 0.00005 0.00000 -0.00001 0.00002 0.00007 -0.00005 -0.00007 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00005 0.00006 -0.00007 -0.00004 -0.00002 0.00004 0.00008 0.00002 0.00001 0.00004 0.00005 -0.00002 -0.00005 -0.00002 0.00000 -0.00002 -0.00004 0.00000 0.00004 0.00003 -0.00001 0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00007 -0.00005 0.00009 -0.00021 -0.00014 -0.00019 -0.00011 0.00030 0.00033 0.00034 -0.00010 -0.00011 -0.00017 -0.00003 -0.00017 0.00017 0.00004 -0.00004 -0.00018 0.00025 0.00026 0.00028 0.00024 0.00025 0.00028 0.00028 0.00029 0.00031 0.00025 0.00026 0.00027 0.00017 0.00019 0.00019 0.00013 0.00015 0.00015 0.00065 0.00057 0.00066 0.00064 0.00057 0.00066 0.00068 0.00061 0.00070 -0.00018 -0.00018 -0.00020 -0.00018 -0.00017 -0.00020 -0.00016 -0.00015 -0.00018 -0.00006 0.00001 0.00012 -0.00010 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00006 0.00000 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00004 -0.00001 0.00000 -0.00002 -0.00002 -0.00008 0.00006 -0.00002 0.00001 0.00002 0.00009 -0.00010 -0.00010 0.00013 -0.00004 0.00002 0.00003 0.00001 0.00001 0.00006 -0.00017 0.00006 -0.00017 -0.00004 -0.00002 0.00000 0.00017 0.00007 0.00007 0.00005 0.00002 -0.00003 -0.00007 -0.00004 -0.00005 -0.00017 0.00007 0.00000 0.00007 0.00009 0.00000 0.00006 0.00002 -0.00010 0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00010 0.00009 0.00012 -0.00021 0.00010 -0.00005 0.00006 0.00081 0.00096 0.00091 -0.00013 -0.00022 -0.00030 -0.00014 -0.00019 0.00019 0.00014 -0.00028 -0.00032 0.00034 0.00037 0.00037 0.00033 0.00037 0.00037 0.00043 0.00046 0.00046 0.00043 0.00057 0.00053 0.00031 0.00045 0.00041 0.00025 0.00039 0.00035 0.00035 0.00019 0.00037 0.00041 0.00025 0.00044 0.00041 0.00025 0.00043 -0.00014 -0.00013 -0.00018 -0.00022 -0.00021 -0.00026 -0.00009 -0.00008 -0.00013 3.57724 2.83089 2.77955 2.80393 2.66441 2.37738 2.59868 1.92217 1.91953 2.91698 2.92949 2.80888 2.90157 2.88699 2.09252 2.09179 2.08324 2.08518 2.08216 2.08503 2.08515 2.08619 2.08675 2.08078 2.07604 2.33132 2.03158 2.03501 2.01450 2.09959 2.07310 2.11044 1.80371 1.91572 1.94187 1.94382 1.92967 1.92613 1.85045 1.93973 1.88945 1.99946 1.92042 1.86249 1.93386 1.95217 1.86259 1.90615 1.90924 1.89882 1.90139 1.92375 1.93040 1.89674 1.90656 1.90461 1.90155 1.94627 1.92955 1.89789 1.90473 1.88322 1.96316 1.83848 1.84875 1.93231 1.94522 1.93169 2.17217 1.90598 2.20502 3.14516 3.15727 3.13667 3.15263 -2.93644 1.27163 -0.86541 1.83460 -0.29674 -2.37148 -2.70119 1.39898 -0.64107 -0.05734 3.08845 -0.02646 3.11944 3.12588 -0.01141 -1.00514 1.07453 -3.10090 1.05042 3.13009 -1.04534 -3.08461 -1.00494 1.10281 1.00088 -1.09407 3.09396 -0.98577 -3.08072 1.10731 -3.13594 1.05229 -1.04286 1.30473 -2.82045 -0.74401 -2.83274 -0.67474 1.40171 -0.73468 1.42333 -2.78341 1.18777 -3.04380 -0.88559 -0.90902 1.14260 -2.98238 -3.03895 -0.98733 1.17087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000008 0.003400 0.001051 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.575580e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 14 11 6 8 7 13 13 13 27 28 9 10 12 8 11 15 16 17 18 19 20 21 22 23 24 25 14 26 1.893 1.498 1.4708 1.4838 1.4099 1.2581 1.3752 1.0172 1.0158 1.5436 1.5502 1.4864 1.5354 1.5277 1.1073 1.1069 1.1024 1.1034 1.1018 1.1033 1.1034 1.104 1.1043 1.1011 1.0986 1.2337 1.0751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 13 13 27 2 2 2 9 9 10 3 3 3 8 8 11 2 2 2 7 7 16 6 6 6 18 18 19 6 6 6 21 21 22 1 1 1 7 7 24 3 3 4 2 3 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 13 13 13 8 13 27 28 28 9 10 12 10 12 12 8 11 15 11 15 15 7 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 7 24 25 24 25 25 4 5 5 116.6017 115.4188 120.2989 118.7796 120.9183 103.3399 109.7682 111.2668 111.3652 110.5639 110.3576 106.0215 111.138 108.2572 114.5575 110.0414 106.7095 110.8115 111.8531 106.7195 109.2146 109.3818 108.7904 108.9376 110.2198 110.603 108.6767 109.242 109.1282 108.9532 111.5232 110.5511 108.741 109.1288 107.8956 112.4807 105.3333 105.9247 110.7189 111.452 110.6772 124.4554 109.2062 126.3379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 A46 A47 6 12 6 12 14 12 14 26 14 1 1 1 -1 -1 -2 180.2104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.8931 179.711 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 8 8 8 6 6 6 13 13 13 7 7 27 27 28 28 2 2 2 10 10 10 12 12 12 2 2 2 9 9 9 12 12 12 3 3 3 11 11 11 15 15 15 3 3 3 8 8 8 15 15 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 6 6 6 8 8 8 7 7 7 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 9 10 12 7 16 17 8 11 15 4 5 3 4 3 4 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 2 16 17 2 16 17 2 16 17 1 24 25 1 24 25 1 24 -168.2516 72.8616 -49.588 105.0681 -17.0573 -135.9279 -154.7591 80.1682 -36.7133 -3.2774 176.9661 -1.5268 178.7225 179.1154 -0.6353 -57.6097 61.5444 -177.6899 60.1656 179.3198 -59.9146 -176.7597 -57.6056 63.1601 57.3219 -62.7182 177.2407 -56.4979 -176.538 63.4209 -179.6905 60.2694 -59.7717 74.7357 -161.6105 -42.6497 -162.3277 -38.6739 80.2869 -42.1173 81.5365 -159.5027 68.0626 -174.3893 -50.7305 -52.0699 65.4782 -170.863 -174.1134 -56.5653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 205.55419999999992 AuxInfo=1/0/N:14,9,10,12,11,8,7,13,6,1,5,4,2,3/E:(2,3)/CRV:1.2,4.2,8.3,12.1/rA:28ClOOO1NCCCCCCC2C3C2HHHHHHHHHHHHHH/rB:;;;;s2;s3;s2s7;s6;s6;s1s7;s6;s3s4s5;s12;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.492629 0.000000 2.959231 3.314409 0.000000 4.088874 4.838006 2.296651 0.000000 4.563927 5.348125 2.254192 2.330486 0.000000 5.087873 1.458059 4.507436 5.727336 6.612668 0.000000 2.700700 2.419384 1.468812 2.740120 3.616297 3.301805 0.000000 3.137087 1.432753 2.338648 4.192568 4.543542 2.484312 1.537395 0.000000 6.521530 2.305869 5.461613 6.517962 7.347077 1.532120 4.420679 3.680520 0.000000 5.222339 2.452075 5.317619 6.816285 7.525144 1.530702 4.160697 3.015451 2.549887 0.000000 1.784639 3.598991 2.425020 3.017099 4.264099 4.072360 1.522416 2.576187 5.392662 4.651692 0.000000 4.833070 2.404249 4.566505 5.265832 6.628553 1.462919 3.150748 2.976908 2.468277 2.465265 3.507658 0.000000 3.718490 4.431959 1.385444 1.214413 1.386363 5.547723 2.428796 3.635955 6.373547 6.519827 3.026980 5.381483 0.000000 4.976804 3.472443 4.972318 5.193921 6.900023 2.666977 3.534921 3.798044 3.508849 3.517875 3.490988 1.204248 5.560053 0.000000 3.709122 2.433540 2.105574 2.580638 3.876989 3.155876 1.117672 2.206410 3.999868 4.345375 2.193192 2.816624 2.617303 3.096226 0.000000 2.801465 2.109464 3.106702 4.911699 5.327489 2.633330 2.215502 1.101649 4.044299 2.613799 2.632574 3.053374 4.406440 3.827587 3.003735 0.000000 3.505566 1.996711 2.268472 4.449304 4.208511 3.292678 2.188723 1.113096 4.254528 3.696971 3.326315 4.016872 3.621542 4.885890 2.894758 1.805752 0.000000 6.947983 2.549007 5.759824 7.069254 7.578145 2.178602 4.909700 3.926330 1.097564 2.787855 6.012080 3.420713 6.757556 4.534703 4.620319 4.301399 4.240177 0.000000 6.711882 2.519902 5.247495 6.020633 6.917850 2.179894 4.316023 3.886878 1.099090 3.501125 5.404581 2.739712 5.966068 3.592379 3.663003 4.486350 4.419442 1.761689 0.000000 7.239276 3.299260 6.424154 7.337272 8.340338 2.186795 5.274812 4.593004 1.094337 2.858799 6.070425 2.754429 7.300896 3.602918 4.812553 4.802070 5.255042 1.779456 1.776918 0.000000 5.631417 2.631486 5.533045 7.275906 7.665069 2.174172 4.595870 3.214067 2.834678 1.097678 5.269577 3.412207 6.814762 4.535185 4.867985 2.878641 3.576373 2.629284 3.807785 3.270663 0.000000 4.433571 2.832729 5.087192 6.617597 7.336430 2.195172 3.923928 2.855880 3.511607 1.096043 4.107200 2.695491 6.312681 3.543297 4.331442 2.097520 3.597646 3.816076 4.351840 3.845155 1.768641 0.000000 6.091372 3.402194 6.330764 7.675441 8.539771 2.183536 5.094049 4.068614 2.793376 1.096133 5.458914 2.811460 7.480176 3.696016 5.165950 3.635230 4.788768 3.096026 3.824742 2.664999 1.771324 1.764858 0.000000 2.379875 3.651947 3.405538 3.884929 5.330100 3.708469 2.190128 2.885128 5.085195 4.170937 1.106844 2.888890 4.046021 2.694660 2.593633 2.682986 3.847077 5.816596 5.214715 5.594289 4.961005 3.578174 4.816651 0.000000 2.377055 4.457825 2.718361 2.404768 4.035359 4.942688 2.183565 3.535018 6.146220 5.667666 1.112999 4.203542 2.773933 3.940761 2.523606 3.728071 4.193842 6.830459 6.001333 6.800511 6.322451 5.167576 6.427043 1.798308 0.000000 5.324084 4.446079 5.512140 5.353042 7.286768 3.701188 4.127171 4.640848 4.466628 4.484766 3.798901 2.238575 5.909513 1.034338 3.650319 4.644451 5.731772 5.520116 4.453109 4.461606 5.528362 4.408997 4.574865 2.945081 4.004293 0.000000 4.569296 5.359050 2.391419 3.206071 1.008866 6.709090 3.858516 4.480244 7.465715 7.477522 4.579118 6.911819 2.086412 7.319057 4.306050 5.211545 3.923679 7.568018 7.135258 8.501475 7.485926 7.271080 8.536198 5.654377 4.550320 7.802872 0.000000 5.243878 6.293147 3.184924 2.617741 1.009658 7.517737 4.466209 5.506041 8.224827 8.472384 4.948120 7.432643 2.070618 7.597708 4.637292 6.268440 5.213784 8.494313 7.730677 9.195897 8.650216 8.267522 9.468775 6.009484 4.525985 7.885925 1.721393 0.000000 0.8729799 0.3531582 0.3159919 -10.04742 -9.98750 -9.96663 -9.94436 -9.94421 -9.91649 -9.90835 -9.89605 -9.88877 -9.16753 -6.99301 -6.97944 -6.97908 -1.02622 -0.95760 -0.94271 -0.84026 -0.79332 -0.75251 -0.70071 -0.67964 -0.64188 -0.61363 -0.58613 -0.56548 -0.52412 -0.49908 -0.49395 -0.47333 -0.46308 -0.43597 -0.43235 -0.41556 -0.40865 -0.39494 -0.38308 -0.37509 -0.36375 -0.35747 -0.34735 -0.34004 -0.33112 -0.32307 -0.31064 -0.27876 -0.26321 -0.25985 -0.25176 -0.24967 -0.24605 -0.23756 -0.23195 -0.21267 -0.01951 -0.00017 0.00246 0.00980 0.05076 0.07171 0.08652 0.08758 0.09605 0.11005 0.11202 0.11418 0.12504 0.12704 0.13495 0.14130 0.15274 0.16547 0.16959 0.17590 0.18049 0.19108 0.19800 0.20219 0.21046 0.21784 0.22588 0.23611 0.24878 0.26752 0.27742 0.28068 0.29027 0.30495 0.30711 0.31386 0.32441 0.33289 0.34763 0.35704 0.35999 0.37957 0.39143 0.39780 0.41064 0.41774 0.42732 0.43836 0.46273 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.68688 -18.79447 -18.76380 -18.74687 -14.02152 -10.04742 -9.98750 -9.96663 -9.94436 -9.94421 -9.91649 -9.90835 -9.89605 -9.88877 -9.16753 -6.99301 -6.97944 -6.97908 -1.02622 -0.95760 -0.94271 -0.84026 -0.79332 -0.75251 -0.70071 -0.67964 -0.64188 -0.61363 -0.58613 -0.56548 -0.52412 -0.49908 -0.49395 -0.47333 -0.46308 -0.43597 -0.43235 -0.41556 -0.40865 -0.39494 -0.38308 -0.37509 -0.36375 -0.35747 -0.34735 -0.34004 -0.33112 -0.32307 -0.31064 -0.27876 -0.26321 -0.25985 -0.25176 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-0.10321 -0.23459 -0.14066 0.14261 0.40823 0.01733 0.03373 0.39507 -0.13514 -0.76212 -0.19345 -0.01102 -0.08748 0.16649 0.42689 -0.08829 -0.33304 -0.42575 0.20578 -0.11506 -0.12050 -0.11208 -0.04375 0.18405 0.32323 0.01566 -0.02610 -0.04829 0.43404 -0.41218 -0.05408 0.03110 -0.11583 0.10007 -0.00289 0.00543 0.00416 0.00594 0.00114 0.00254 0.01044 -0.00369 0.00158 0.00285 0.00140 0.00123 0.00119 -0.01179 -0.00593 0.00495 -0.00057 0.00109 -0.00001 0.00004 -0.00002 0.00008 0.00034 0.00036 0.00001 0.00022 0.00017 0.00048 0.00021 0.00006 -0.00004 -0.00006 -0.00024 0.00001 0.00003 0.00010 -0.00018 -0.00380 0.01161 0.00755 0.00561 -0.00132 -0.01105 -0.00818 -0.00546 0.00041 0.04106 -0.02448 0.02436 -0.04669 0.04768 -0.04835 -0.09688 0.03591 -0.00827 0.04014 -0.00712 -0.04580 0.05507 -0.02651 -0.03362 0.00514 0.01079 -0.02134 0.01188 0.00799 0.01822 0.01246 0.01915 0.00504 0.01314 -0.01452 0.00671 0.00544 0.02026 0.00249 -0.04699 0.11150 -0.03852 0.20709 -0.81983 -0.40161 0.25083 0.20191 -0.03562 0.71046 -1.06117 0.64367 -0.46823 -0.36167 0.35382 -0.47671 -0.55515 -0.53383 -0.05239 -0.18922 0.18571 0.04663 -0.49202 0.03407 -0.03854 0.00751 0.01172 0.03126 0.05894 -0.25752 0.49586 0.12944 0.31622 0.07028 0.09402 -0.02405 -0.02079 0.13903 -0.04647 0.21583 -0.62790 0.10837 0.40050 0.27594 0.26115 0.13199 0.10338 -0.29324 -0.45717 0.15055 0.13643 -0.05829 0.12648 -0.06412 0.29327 0.22124 0.65787 0.21098 0.03912 -0.13440 0.09129 -0.32040 0.45130 -0.04480 1.05322 0.01410 1.21790 0.82443 0.55149 -0.37310 -0.51141 0.05685 -0.16496 -0.39622 0.40463 1.56389 0.37785 0.26195 -0.29055 -0.17409 -0.38051 -0.11346 -0.21493 -0.15460 0.16991 0.11141 -0.10791 0.02349 0.17952 0.03881 0.00709 0.17931 0.11880 -0.01840 -0.62807 0.69225 0.18027 -0.28146 0.08160 0.03899 -0.00663 0.00459 -0.00235 0.01789 -0.02722 -0.00041 -0.01867 0.00251 0.00775 0.00663 0.00089 0.00576 -0.00311 -0.01427 -0.01365 -0.01865 0.00274 0.00376 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 0.74381 1.22407 0.97361 1.01216 1.08020 0.91938 1.80073 1.80004 1.78804 0.22770 0.22754 0.22846 0.89544 0.88885 0.73725 0.91648 0.90019 0.64617 1.13234 0.85938 0.94163 0.90915 0.99302 1.27714 1.16590 0.18219 0.44593 0.35133 1.13234 0.85933 0.94692 0.88712 0.99700 1.19995 1.24635 0.19256 0.40512 0.43192 1.13243 0.85928 0.96954 0.83190 1.26316 1.05991 1.09876 0.42541 0.23603 0.38225 1.15909 0.83133 0.82599 0.71504 0.96910 1.01502 1.17096 0.20400 0.23147 0.49029 1.17443 0.81390 0.75509 0.45407 0.75976 0.84884 0.93208 -0.01793 0.04741 0.02145 1.17449 0.81399 0.75425 0.52272 0.70946 0.88464 0.94723 -0.02329 0.01305 0.15668 1.17436 0.81406 0.74599 0.64253 0.85058 0.91830 0.84226 0.10364 0.16100 0.11437 1.17422 0.81423 0.72876 0.69691 0.92460 0.92856 0.87111 0.21395 0.21650 0.15087 1.17421 0.81429 0.72793 0.68990 0.91913 0.92554 0.88704 0.22011 0.21653 0.15302 1.17433 0.81409 0.72666 0.80614 0.96365 0.91869 0.76468 0.30063 0.15699 0.07015 1.17455 0.81376 0.76461 0.23740 0.80501 0.96918 0.79176 0.16704 -0.12337 0.15296 1.17448 0.81436 0.80376 0.11459 0.84187 0.85628 0.79379 0.08695 0.09145 0.13472 1.17447 0.81398 0.74130 0.55316 0.78571 1.00396 0.80952 0.23355 0.17809 0.25197 0.50230 0.21116 0.51627 0.27175 0.50708 0.23824 0.51050 0.25509 0.50962 0.24648 0.51291 0.27697 0.51007 0.25000 0.51430 0.26168 0.51096 0.25507 0.50706 0.20485 0.50127 0.18458 0.51763 0.18321 0.49319 0.17549 0.49403 0.17686 0.6697 1.1676 -0.3267 1.3851 -71.3501 -88.2321 -98.0743 -6.3535 -1.3024 -0.0041 14.5354 -2.3466 -12.1888 -6.3535 -1.3024 -0.0041 -64.0168 -0.5784 57.5777 27.3804 37.7146 24.1044 26.6312 11.5015 6.0580 -3.8992 -2395.2472 -681.4229 -1031.3635 -278.0671 -190.1443 -291.3174 -77.7192 -136.2827 -93.7019 -631.4786 -711.4130 -307.4919 -16.4372 -22.2500 -78.8730 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 0 205.55419999999992 AuxInfo=1/0/N:14,9,10,12,11,8,7,13,6,1,5,4,2,3/E:(2,3)/CRV:1.2,4.2,8.3,12.1/rA:28ClOOO1NCCCCCCC2C3C2HHHHHHHHHHHHHH/rB:;;;;s2;s3;s2s7;s6;s6;s1s7;s6;s3s4s5;s12;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.665702 0.000000 3.306310 2.996735 0.000000 4.667505 4.574442 2.361718 0.000000 5.078149 4.849907 2.270402 2.350336 0.000000 5.650291 1.498036 4.309543 5.467515 6.125263 0.000000 2.851168 2.474975 1.483828 2.776000 3.633824 3.474804 0.000000 3.218244 1.470810 2.411815 4.204504 4.626882 2.525990 1.535414 0.000000 6.956781 2.386195 5.017896 5.942782 6.405886 1.543615 4.513103 3.763950 0.000000 6.004049 2.493624 5.356225 6.798796 7.334347 1.550221 4.450006 3.148741 2.555285 0.000000 1.893025 3.835794 2.484080 3.214418 4.357783 4.649689 1.527729 2.577057 5.860310 5.389887 0.000000 5.584829 2.463478 4.515455 5.127177 6.341006 1.486385 3.372093 2.924640 2.490767 2.493131 4.257637 0.000000 4.244590 4.046887 1.409940 1.258054 1.375177 5.205480 2.446564 3.676070 5.680880 6.446877 3.162548 5.202821 0.000000 5.829753 3.552232 5.031483 5.170026 6.774220 2.720064 3.766611 3.706608 3.568057 3.566117 4.316589 1.233692 5.520915 0.000000 3.805193 2.606101 2.111238 2.457431 3.852753 3.253772 1.107297 2.179195 4.125070 4.473792 2.129044 2.824322 2.552290 3.034415 0.000000 3.225052 2.144911 3.359841 4.904710 5.616233 2.596062 2.168299 1.106939 4.073503 2.830347 2.679546 2.710821 4.560147 3.350127 2.655058 0.000000 2.993518 2.076419 2.504700 4.684093 4.608873 3.314582 2.167084 1.102409 4.431889 3.658033 2.992819 3.961516 3.906936 4.794517 3.064620 1.796316 0.000000 7.227715 2.575790 5.217859 6.428690 6.500337 2.169301 4.940288 4.025147 1.103432 2.785293 6.351905 3.435305 5.967310 4.587693 4.747898 4.455589 4.440955 0.000000 7.020131 2.628826 4.681678 5.258674 5.778099 2.184600 4.338440 3.953292 1.101838 3.512051 5.740067 2.729383 5.091424 3.611152 3.781895 4.434045 4.677621 1.791724 0.000000 7.809448 3.374412 6.041972 6.803307 7.435063 2.190605 5.410617 4.656463 1.103344 2.808768 6.662090 2.779833 6.660842 3.674191 4.927895 4.776891 5.377435 1.799273 1.796705 0.000000 6.372853 2.705797 5.586296 7.258294 7.452928 2.175288 4.924132 3.503951 2.757740 1.103421 5.966746 3.438544 6.736474 4.587704 5.083937 3.403955 3.724985 2.530319 3.768778 3.105173 0.000000 5.309616 2.788515 5.277970 6.811750 7.419492 2.208544 4.232570 2.890708 3.522324 1.103966 4.902542 2.773006 6.463676 3.655282 4.423516 2.249587 3.327635 3.782644 4.365485 3.837880 1.794166 0.000000 6.924285 3.456051 6.323298 7.563704 8.265033 2.196475 5.336563 4.148102 2.838424 1.104280 6.210696 2.754459 7.330744 3.633523 5.208313 3.718113 4.736547 3.194076 3.841713 2.643932 1.798764 1.785326 0.000000 2.428653 4.098016 3.439085 3.933747 5.361375 4.576121 2.176385 2.889153 5.898126 5.183432 1.101106 3.922574 4.090912 3.763979 2.445393 2.574558 3.497309 6.512394 5.871694 6.556589 5.915009 4.600767 5.865975 0.000000 2.435500 4.648456 2.691416 2.683304 4.041003 5.493500 2.183686 3.522521 6.570277 6.377449 1.098594 5.004080 2.875505 4.918834 2.525675 3.746733 3.899237 7.091358 6.290919 7.381766 6.957241 5.955516 7.175456 1.809313 0.000000 6.252224 4.564149 5.670266 5.441880 7.303934 3.795000 4.381143 4.562502 4.565204 4.571109 4.655624 2.308669 5.997323 1.075080 3.577313 4.144761 5.650434 5.614877 4.507032 4.574884 5.621002 4.567116 4.537548 3.963733 5.104486 0.000000 5.086379 4.775810 2.395617 3.242653 1.017172 6.162089 3.874886 4.583840 6.432671 7.242634 4.678383 6.596524 2.082585 7.180706 4.292186 5.626855 4.344101 6.362041 5.915564 7.507444 7.218601 7.327085 8.231216 5.720678 4.532824 7.816326 0.000000 5.909834 5.737176 3.218036 2.612594 1.015778 6.936714 4.487281 5.573145 7.106297 8.217907 5.113255 7.065174 2.065900 7.407544 4.558810 6.539807 5.612226 7.232692 6.373068 8.096856 8.360417 8.342616 9.108573 6.083976 4.634127 7.853430 1.768675 0.000000 0.6968470 0.3637130 0.2982243 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= 172 172 172 172 172 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 33746 LenC2= 6194 LenP2D= 20238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.40D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1090.56629299631 -1090.57343912868 -0.007146132364 -1090.78171155869 -0.208272430015 -1090.68671690787 0.094994650821 -1090.86039815130 -0.173681243433 -1090.87471067872 -0.014312527419 -1090.87536003587 -0.000649357143 -1090.87545765623 -0.000097620363 -1090.87548491839 -0.000027262162 -1090.87551058820 -0.000025669811 -1090.87551042342 0.000000164788 -1090.87551087240 -0.000000448984 -1090.87551105155 -0.000000179155 -1090.87551108410 -0.000000032545 -1090.87551108510 -0.000000000999 -1090.87551108514 -0.000000000043 -1090.87551108515 -0.000000000011 -1090.87551108515 -0.000000000003 -1090.87551109 18 1.087461688097e+03 -4.661848216740e+03 1.436936453853e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.63497713e-01 4.59353792e-01 -1.28536786e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012388974 0.009630050 -0.037971755 0.000789464 0.015855018 0.014276411 -0.006399100 0.014035422 0.000468779 0.005819373 -0.059396860 0.022777110 -0.000367211 -0.006036658 -0.003756898 0.004060927 0.008619414 0.005533670 -0.003770653 0.000644093 -0.001222525 -0.003576489 0.006157417 0.001073862 0.007052111 0.000064302 0.007451737 0.006665941 0.003605581 -0.006299125 0.011371277 -0.028563959 0.026868883 0.005289401 0.040663382 0.001251255 -0.019058451 0.050551665 -0.010988907 0.000477958 -0.023863057 -0.000262791 0.000845674 0.001784141 -0.009347557 -0.001832215 -0.001694521 -0.003059950 -0.000999109 -0.009910279 -0.005221290 -0.000513756 0.003996990 -0.003763931 -0.002381259 -0.002948152 0.000086350 0.006073905 -0.002456238 -0.000121903 -0.001297311 0.004431136 0.002931240 -0.001483146 -0.003203436 -0.003931399 0.004727478 -0.002816272 0.000851803 -0.003045416 0.004538898 0.001331442 0.004638885 0.007109637 -0.001481675 -0.000606734 -0.033754471 0.000039471 0.003616518 0.008520580 -0.002930944 -0.003709088 -0.005563821 0.005418637 0.059396860 0.013666279 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1090.89769264628 -1090.89770336413 -0.000010717848 -1090.89770329006 0.000000074072 -1090.89770341969 -0.000000129629 -1090.89770343633 -0.000000016641 -1090.89770343922 -0.000000002888 -1090.89770343945 -0.000000000236 -1090.89770343947 -0.000000000014 -1090.89770343949 -0.000000000025 -1090.89770344 9 1.086558250054e+03 -4.603466388996e+03 1.408356341534e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.685147 -18.798858 -18.768293 -18.746606 -14.028854 -10.050441 -9.992374 -9.971304 -9.958170 -9.950675 -9.923141 -9.917097 -9.898612 -9.893348 -9.163820 -6.989576 -6.976038 -6.975694 -1.007943 -0.938057 -0.925109 -0.841245 -0.772895 -0.744599 -0.699988 -0.676151 -0.635870 -0.617586 -0.586438 -0.562929 -0.524707 -0.504737 -0.486992 -0.471225 -0.462219 -0.431701 -0.424038 -0.411726 -0.399628 -0.388652 -0.380011 -0.376469 -0.364301 -0.356561 -0.343611 -0.341990 -0.331301 -0.322420 -0.305468 -0.281395 -0.260389 -0.257896 -0.250025 -0.247241 -0.246805 -0.238258 -0.229250 -0.213662 -0.029885 -0.022106 -0.007592 -0.002803 0.041510 0.063568 0.075454 0.080779 0.088682 0.095621 0.106535 0.113818 0.118543 0.126421 0.128450 0.136286 0.142706 0.154587 0.162313 0.170261 0.172993 0.179462 0.189616 0.196093 0.201841 0.209772 0.221626 0.228408 0.237604 0.261736 0.270121 0.277647 0.283424 0.291652 0.296657 0.314189 0.323095 0.326287 0.344475 0.346736 0.348782 0.362339 0.368200 0.383168 0.390351 0.392974 0.412278 0.427772 0.442498 0.455369 0.482336 0.486810 0.502800 0.514081 0.525997 0.534953 0.573287 0.593552 0.600978 0.616852 0.643287 0.698841 0.711971 0.721097 0.752497 0.778803 0.802273 0.826345 0.836843 0.838555 0.864068 0.878539 0.887741 0.906795 0.915908 0.928324 0.950354 0.961462 0.973560 0.998791 1.028090 1.057194 1.069589 1.085232 1.095958 1.117224 1.132511 1.142258 1.153325 1.175107 1.185658 1.253663 1.269472 1.289149 1.316419 1.371523 1.407184 1.653270 1.716214 1.772185 5.907403 5.918840 5.935812 8.669217 22.343672 22.364370 22.452758 22.563755 22.587818 22.609043 22.625833 22.652981 22.753269 31.440203 41.518761 41.531892 41.552060 217.542203 137.017148 29.115925 29.117530 29.117825 22.046050 15.960392 15.961671 15.958684 15.957043 15.957791 15.950417 15.956152 15.955954 15.955619 21.398312 20.479748 20.497268 20.497824 2.411056 2.444061 2.742158 2.070201 2.248534 1.693449 2.149928 1.793527 1.397973 1.741412 1.831601 1.524753 1.690398 1.482829 1.397346 1.536907 1.325769 1.344171 1.200737 1.384426 1.384034 1.736526 1.773649 1.527555 1.297151 1.117342 1.559915 1.577832 1.390733 1.212716 2.054625 1.863820 2.369174 1.439182 2.303198 1.676595 1.950943 1.971539 2.447609 2.312400 2.180183 1.864123 2.391050 1.409304 1.873565 1.757348 1.363982 1.766305 1.284503 1.434902 1.392984 1.370515 1.201940 1.370573 1.559013 1.704138 1.429925 1.090494 1.290727 1.366970 1.445098 1.378327 1.241184 1.265340 1.236267 1.459780 1.572469 1.484572 1.588596 1.806460 1.648209 1.386506 1.757637 1.632432 1.612565 2.073856 1.431847 1.475698 1.651541 1.651178 1.575198 1.543341 1.938032 2.061264 2.353164 2.288617 2.130668 2.018748 2.148354 2.277156 2.023410 2.216294 2.650624 2.427705 1.719505 1.915370 2.310240 1.902249 2.480429 2.019935 2.666603 2.567046 2.736338 2.998652 3.050857 2.716292 2.827016 2.906947 3.477724 2.835459 2.866859 3.047724 2.884639 2.954660 3.027384 2.975635 3.108945 3.069060 2.939190 2.839344 2.911614 2.895361 2.898851 2.770008 2.733658 2.716646 2.608309 2.759522 2.832626 2.860349 2.946795 2.774879 2.779437 3.235863 3.433791 3.429304 3.057492 5.105646 5.182693 5.341643 16.521813 16.552455 16.537447 34.760881 57.396123 57.379583 57.412405 57.395383 57.395265 57.372576 57.398608 57.379893 57.442183 80.074379 105.846308 105.847873 105.843230 561.716993 1.086558250054D+03 PT3103.600S 2018-04-21T04:08:23.000+02:00 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 Cl O O O N C C C C C C C C C H H H H H H H H H H H H H H -0.010119 -0.258002 -0.298608 -0.258669 -0.612289 0.210899 0.046779 -0.367089 -0.719716 -0.727709 -0.695996 0.247098 0.287757 -0.545726 0.286546 0.211984 0.254687 0.234412 0.243901 0.210120 0.239925 0.224017 0.233974 0.288088 0.314142 0.299161 0.331326 0.329108 0.00000 -10.05044 -9.99237 -9.97130 -9.95817 -9.95067 -9.92314 -9.91710 -9.89861 -9.89335 -9.16382 -6.98958 -6.97604 -6.97569 -1.00794 -0.93806 -0.92511 -0.84125 -0.77290 -0.74460 -0.69999 -0.67615 -0.63587 -0.61759 -0.58644 -0.56293 -0.52471 -0.50474 -0.48699 -0.47123 -0.46222 -0.43170 -0.42404 -0.41173 -0.39963 -0.38865 -0.38001 -0.37647 -0.36430 -0.35656 -0.34361 -0.34199 -0.33130 -0.32242 -0.30547 -0.28139 -0.26039 -0.25790 -0.25002 -0.24724 -0.24680 -0.23826 -0.22925 -0.21366 -0.02989 -0.02211 -0.00759 -0.00280 0.04151 0.06357 0.07545 0.08078 0.08868 0.09562 0.10653 0.11382 0.11854 0.12642 0.12845 0.13629 0.14271 0.15459 0.16231 0.17026 0.17299 0.17946 0.18962 0.19609 0.20184 0.20977 0.22163 0.22841 0.23760 0.26174 0.27012 0.27765 0.28342 0.29165 0.29666 0.31419 0.32310 0.32629 0.34448 0.34674 0.34878 0.36234 0.36820 0.38317 0.39035 0.39297 0.41228 0.42777 0.44250 0.45537 0.48234 0.48681 0.50280 0.51408 0.52600 0.53495 0.57329 0.59355 0.60098 0.61685 0.64329 0.69884 0.71197 0.72110 0.75250 0.77880 0.80227 0.82634 0.83684 0.83856 0.86407 0.87854 0.88774 0.90680 0.91591 0.92832 0.95035 0.96146 0.97356 0.99879 1.02809 1.05719 1.06959 1.08523 1.09596 1.11722 1.13251 1.14226 1.15332 1.17511 1.18566 1.25366 1.26947 1.28915 1.31642 1.37152 1.40718 1.65327 1.71621 1.77218 5.90740 5.91884 5.93581 8.66922 22.34367 22.36437 22.45276 22.56375 22.58782 22.60904 22.62583 22.65298 22.75327 31.44020 41.51876 41.53189 41.55206 217.54220 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 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0.03455 0.05908 0.45100 0.46876 0.11210 -0.35416 0.16069 -0.00891 -0.13959 -0.43972 -0.48131 -0.97414 1.33482 1.22712 0.25119 0.47548 -0.00342 -0.26064 0.65099 0.62675 0.61645 -0.38837 0.54113 -0.99287 0.46039 -0.16392 -0.25140 0.10476 -0.05084 0.09017 0.05019 0.09990 -0.09584 -0.20782 0.29976 -0.17033 -0.17930 -0.22181 -0.20070 0.03092 -0.01805 0.97442 0.07962 -0.29290 -0.08688 -0.14295 -0.00043 -0.00740 0.01754 0.01391 -0.02607 -0.00058 -0.01358 -0.00300 0.01883 -0.00159 0.00157 -0.00029 -0.00006 -0.01337 0.00405 -0.02444 0.00387 0.00235 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 0.74383 1.22405 0.97391 1.01241 1.08056 0.92870 1.80120 1.79828 1.78797 0.22799 0.22803 0.22894 0.89757 0.86230 0.73013 0.95248 0.88742 0.70454 1.13243 0.85930 0.94657 0.93212 1.01761 1.24286 1.13512 0.24629 0.43563 0.32395 1.13238 0.85932 0.94872 0.89928 1.07101 1.18569 1.16511 0.27353 0.39765 0.36044 1.13252 0.85921 0.97260 0.85148 1.20567 1.02824 1.15100 0.43412 0.24634 0.41230 1.15906 0.83138 0.82302 0.71130 1.04282 1.00209 1.11374 0.30543 0.22570 0.40079 1.17452 0.81389 0.75228 0.48684 0.74146 0.84428 0.91461 0.00394 0.05769 0.02632 1.17446 0.81401 0.75161 0.51534 0.76723 0.87015 0.90917 -0.01229 0.06330 0.08721 1.17438 0.81412 0.74344 0.64377 0.89499 0.90798 0.79488 0.10674 0.17088 0.09263 1.17425 0.81426 0.72815 0.70226 0.93268 0.92274 0.85643 0.21709 0.21268 0.13494 1.17426 0.81430 0.72856 0.68984 0.89707 0.91808 0.89430 0.17818 0.20848 0.17533 1.17445 0.81406 0.73198 0.79629 0.95965 0.87921 0.75310 0.27365 0.14877 0.09449 1.17459 0.81385 0.76357 0.28539 0.79607 0.95003 0.78532 0.17295 -0.12298 0.16574 1.17457 0.81439 0.80412 0.13027 0.81405 0.85312 0.78763 0.10503 0.07879 0.13474 1.17453 0.81407 0.74116 0.57400 0.77803 0.97674 0.79811 0.24488 0.16196 0.25645 0.50423 0.21841 0.51269 0.28546 0.51078 0.22945 0.50811 0.26102 0.50847 0.24878 0.50867 0.28183 0.50839 0.25864 0.51103 0.26908 0.50781 0.26843 0.50881 0.22120 0.50693 0.18560 0.49817 0.21562 0.48639 0.17219 0.48784 0.17126 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 Cl O O O N C C C C C C C C C H H H H H H H H H H H H H H -0.070318 -0.271876 -0.293130 -0.293473 -0.615329 0.184157 0.059800 -0.343803 -0.695480 -0.678394 -0.625651 0.215468 0.303283 -0.519940 0.277364 0.201842 0.259762 0.230867 0.242751 0.209496 0.232962 0.219890 0.223766 0.269988 0.307466 0.286214 0.341419 0.340899 0.00000 4.52178031e-01 4.22490915e-01 3.88057791e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1493 1.0739 0.9863 1.8566 -76.0758 -87.1097 -96.2796 -7.3062 -7.7136 4.3834 10.4126 -0.6213 -9.7912 -7.3062 -7.7136 4.3834 -18.6097 -7.1047 91.7467 29.0465 38.8427 63.2757 19.2280 14.1349 12.9660 -11.4568 -2561.9396 -685.1892 -1492.5700 -308.7109 -364.5426 -301.2525 -89.7765 -258.1470 -119.3985 -575.9503 -689.9842 -371.3261 9.6830 -37.5969 -95.6470 0 -1090.8977034 3.084E-9 1.209E-5 7.7414824,-0.461935,-7.2795474,-5.4319652,-5.7348929,3.2589258 C01 [X(C9H14Cl1N1O3)] 0.452178 0.4224909 0.3880578 @ 0.000002545 -0.000000580 0.000008270 -0.000006202 0.000009658 0.000027154 0.000028767 -0.000023591 -0.000018767 0.000001485 -0.000011488 0.000000165 0.000012203 -0.000004329 0.000004960 0.000028511 0.000009773 -0.000001312 -0.000034204 0.000013502 0.000011212 -0.000000002 -0.000013849 -0.000048665 -0.000018588 -0.000014430 -0.000004500 0.000018525 0.000005916 -0.000001844 -0.000007466 0.000002158 -0.000019864 -0.000004203 -0.000019510 -0.000001092 -0.000025698 0.000014589 0.000003793 -0.000009091 0.000009029 0.000001870 0.000008291 0.000001982 0.000008604 0.000001667 0.000003003 0.000006932 0.000010572 0.000011143 0.000006313 0.000001223 -0.000003900 0.000008560 0.000006797 0.000000201 0.000002290 0.000003778 0.000002892 0.000006589 -0.000004054 -0.000003171 0.000005111 -0.000010648 0.000001465 0.000006719 -0.000011568 -0.000000699 0.000001781 0.000000670 0.000007724 0.000003996 0.000001385 0.000000729 -0.000002039 0.000001807 0.000012512 -0.000005494 0.000001239 -0.000006076 -0.000002398 0.000002258 -0.000004652 -0.000008344 205.55419999999992 AuxInfo=1/0/N:14,9,10,12,11,8,7,13,6,1,5,4,2,3/E:(2,3)/CRV:1.2,4.2,8.3,12.1/rA:28ClOOO1NCCCCCCC2C3C2HHHHHHHHHHHHHH/rB:;;;;s2;s3;s2s7;s6;s6;s1s7;s6;s3s4s5;s12;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000297939 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H14ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 205.55419999999992 0 1 AuxInfo=1/0/N:14,9,10,12,11,8,7,13,6,1,5,4,2,3/E:(2,3)/CRV:1.2,4.2,8.3,12.1/rA:28ClOOO1NCCCCCCC2C3C2HHHHHHHHHHHHHH/rB:;;;;s2;s3;s2s7;s6;s6;s1s7;s6;s3s4s5;s12;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26848.inp" -scrdir="/scratch/" chk=000297939-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 000297939 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000226 0.000053 0.053189 0.020320 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.444044e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1017.6540571345 176 404 176 58 58 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 28 28 28 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 0 205.55419999999992 AuxInfo=1/0/N:14,9,10,12,11,8,7,13,6,1,5,4,2,3/E:(2,3)/CRV:1.2,4.2,8.3,12.1/rA:28ClOOO1NCCCCCCC2C3C2HHHHHHHHHHHHHH/rB:;;;;s2;s3;s2s7;s6;s6;s1s7;s6;s3s4s5;s12;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.665703 0.000000 3.306311 2.996735 0.000000 4.667505 4.574442 2.361719 0.000000 5.078148 4.849907 2.270401 2.350336 0.000000 5.650292 1.498036 4.309542 5.467515 6.125263 0.000000 2.851168 2.474975 1.483828 2.776000 3.633823 3.474804 0.000000 3.218245 1.470809 2.411815 4.204505 4.626882 2.525990 1.535415 0.000000 6.956782 2.386195 5.017896 5.942782 6.405887 1.543616 4.513103 3.763950 0.000000 6.004049 2.493624 5.356225 6.798796 7.334347 1.550221 4.450006 3.148741 2.555286 0.000000 1.893025 3.835794 2.484080 3.214417 4.357782 4.649689 1.527729 2.577058 5.860311 5.389888 0.000000 5.584829 2.463478 4.515455 5.127176 6.341005 1.486385 3.372092 2.924640 2.490768 2.493132 4.257637 0.000000 4.244590 4.046887 1.409940 1.258054 1.375177 5.205480 2.446564 3.676071 5.680881 6.446877 3.162547 5.202821 0.000000 5.829754 3.552232 5.031482 5.170025 6.774220 2.720064 3.766611 3.706608 3.568057 3.566118 4.316589 1.233692 5.520914 0.000000 3.805194 2.606101 2.111238 2.457431 3.852752 3.253773 1.107297 2.179196 4.125071 4.473793 2.129044 2.824322 2.552290 3.034415 0.000000 3.225053 2.144910 3.359841 4.904710 5.616232 2.596062 2.168299 1.106938 4.073503 2.830347 2.679546 2.710820 4.560146 3.350127 2.655058 0.000000 2.993518 2.076419 2.504700 4.684093 4.608873 3.314582 2.167084 1.102408 4.431889 3.658033 2.992819 3.961515 3.906936 4.794517 3.064620 1.796315 0.000000 7.227715 2.575790 5.217859 6.428691 6.500337 2.169301 4.940288 4.025147 1.103431 2.785293 6.351905 3.435305 5.967310 4.587693 4.747898 4.455588 4.440955 0.000000 7.020132 2.628825 4.681677 5.258675 5.778099 2.184600 4.338440 3.953292 1.101838 3.512051 5.740067 2.729383 5.091425 3.611152 3.781895 4.434045 4.677620 1.791724 0.000000 7.809449 3.374412 6.041972 6.803307 7.435063 2.190605 5.410617 4.656463 1.103343 2.808768 6.662090 2.779833 6.660842 3.674192 4.927895 4.776890 5.377435 1.799272 1.796704 0.000000 6.372853 2.705797 5.586296 7.258295 7.452928 2.175289 4.924132 3.503951 2.757740 1.103421 5.966746 3.438545 6.736474 4.587705 5.083938 3.403954 3.724984 2.530320 3.768778 3.105173 0.000000 5.309616 2.788514 5.277969 6.811749 7.419492 2.208544 4.232570 2.890707 3.522324 1.103966 4.902542 2.773006 6.463676 3.655283 4.423517 2.249587 3.327635 3.782643 4.365485 3.837880 1.794166 0.000000 6.924286 3.456051 6.323298 7.563704 8.265033 2.196474 5.336563 4.148102 2.838424 1.104280 6.210696 2.754460 7.330745 3.633524 5.208314 3.718114 4.736547 3.194076 3.841713 2.643933 1.798764 1.785326 0.000000 2.428654 4.098016 3.439086 3.933746 5.361375 4.576120 2.176385 2.889153 5.898126 5.183431 1.101106 3.922573 4.090911 3.763978 2.445393 2.574558 3.497309 6.512394 5.871693 6.556589 5.915008 4.600767 5.865975 0.000000 2.435500 4.648456 2.691416 2.683303 4.041002 5.493501 2.183687 3.522522 6.570278 6.377449 1.098593 5.004080 2.875505 4.918835 2.525675 3.746733 3.899237 7.091358 6.290920 7.381767 6.957241 5.955517 7.175456 1.809314 0.000000 6.252225 4.564149 5.670266 5.441880 7.303934 3.795000 4.381143 4.562502 4.565204 4.571110 4.655624 2.308670 5.997323 1.075080 3.577313 4.144761 5.650434 5.614877 4.507033 4.574885 5.621003 4.567116 4.537549 3.963732 5.104486 0.000000 5.086379 4.775811 2.395618 3.242654 1.017172 6.162090 3.874886 4.583841 6.432672 7.242634 4.678384 6.596524 2.082586 7.180706 4.292187 5.626855 4.344101 6.362042 5.915564 7.507444 7.218602 7.327086 8.231217 5.720679 4.532824 7.816327 0.000000 5.909834 5.737176 3.218036 2.612594 1.015778 6.936714 4.487281 5.573145 7.106297 8.217907 5.113254 7.065173 2.065900 7.407543 4.558810 6.539807 5.612226 7.232692 6.373068 8.096856 8.360417 8.342616 9.108573 6.083976 4.634127 7.853430 1.768675 0.000000 C9H14ClNO3 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 0 205.55419999999992 AuxInfo=1/0/N:14,9,10,12,11,8,7,13,6,1,5,4,2,3/E:(2,3)/CRV:1.2,4.2,8.3,12.1/rA:28ClOOO1NCCCCCCC2C3C2HHHHHHHHHHHHHH/rB:;;;;s2;s3;s2s7;s6;s6;s1s7;s6;s3s4s5;s12;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6968470 0.3637129 0.2982243 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= 6786 NPrTT= 33746 LenC2= 6194 LenP2D= 20238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.40D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1090.59476288048 -1090.55630027943 0.038462601053 -1090.78033055473 -0.224030275300 -1090.70540782856 0.074922726165 -1090.86438239492 -0.158974566355 -1090.89668948865 -0.032307093731 -1090.89731664823 -0.000627159582 -1090.89762384387 -0.000307195637 -1090.89770117523 -0.000077331363 -1090.89770445777 -0.000003282539 -1090.89768668290 0.000017774874 -1090.89768682023 -0.000000137334 -1090.89768679987 0.000000020360 -1090.89768696408 -0.000000164208 -1090.89768698289 -0.000000018811 -1090.89768698364 -0.000000000754 -1090.89768698373 -0.000000000092 -1090.89768698374 -0.000000000007 -1090.89768698376 -0.000000000014 -1090.89768698 19 1.086558333223e+03 -4.603466221392e+03 1.408356144051e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 402653184 MDV= 281225571 LenX= 281225571 LenY= 281194154 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094538. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.87D-15 1.15D-09 XBig12= 1.93D+02 4.59D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.87D-15 1.15D-09 XBig12= 1.12D+02 1.96D+00. 84 vectors produced by pass 2 Test12= 7.87D-15 1.15D-09 XBig12= 1.14D+00 1.32D-01. 84 vectors produced by pass 3 Test12= 7.87D-15 1.15D-09 XBig12= 4.30D-04 3.20D-03. 52 vectors produced by pass 4 Test12= 7.87D-15 1.15D-09 XBig12= 4.85D-08 2.17D-05. 4 vectors produced by pass 5 Test12= 7.87D-15 1.15D-09 XBig12= 1.34D-12 1.65D-07. 2 vectors produced by pass 6 Test12= 7.87D-15 1.15D-09 XBig12= 4.22D-16 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 394 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.801 -2.410 112.789 -2.941 0.393 125.049 162.864 -2.100 171.082 -8.237 0.283 257.877 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1258.500S 2018-04-21T04:13:44.000+02:00 -100.68517 -18.79886 -18.76829 -18.74660 -14.02885 -10.05043 -9.99236 -9.97130 -9.95818 -9.95067 -9.92314 -9.91710 -9.89861 -9.89334 -9.16384 -6.98960 -6.97605 -6.97571 -1.00794 -0.93806 -0.92511 -0.84125 -0.77290 -0.74460 -0.69999 -0.67615 -0.63587 -0.61759 -0.58644 -0.56293 -0.52471 -0.50474 -0.48699 -0.47122 -0.46222 -0.43171 -0.42403 -0.41173 -0.39962 -0.38865 -0.38001 -0.37647 -0.36430 -0.35656 -0.34361 -0.34199 -0.33130 -0.32242 -0.30547 -0.28139 -0.26040 -0.25789 -0.25004 -0.24724 -0.24681 -0.23826 -0.22925 -0.21366 -0.02989 -0.02210 -0.00758 -0.00279 0.04151 0.06356 0.07545 0.08078 0.08868 0.09562 0.10654 0.11382 0.11854 0.12642 0.12845 0.13630 0.14271 0.15458 0.16231 0.17026 0.17299 0.17945 0.18960 0.19610 0.20184 0.20978 0.22163 0.22841 0.23760 0.26175 0.27014 0.27766 0.28343 0.29168 0.29667 0.31420 0.32311 0.32629 0.34449 0.34678 0.34879 0.36235 0.36819 0.38318 0.39035 0.39297 0.41228 0.42777 0.44253 0.45540 0.48233 0.48686 0.50281 0.51410 0.52603 0.53493 0.57332 0.59357 0.60099 0.61687 0.64329 0.69886 0.71199 0.72109 0.75249 0.77879 0.80228 0.82637 0.83686 0.83856 0.86406 0.87855 0.88772 0.90680 0.91590 0.92832 0.95035 0.96149 0.97356 0.99878 1.02810 1.05719 1.06959 1.08522 1.09596 1.11722 1.13251 1.14225 1.15334 1.17510 1.18566 1.25368 1.26947 1.28913 1.31644 1.37150 1.40716 1.65328 1.71624 1.77219 5.90736 5.91885 5.93573 8.66920 22.34368 22.36437 22.45276 22.56376 22.58782 22.60905 22.62584 22.65299 22.75327 31.44020 41.51876 41.53190 41.55206 217.54218 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 Cl O O O N C C C C C C C C C H H H H H H H H H H H H H H -0.070293 -0.271961 -0.293184 -0.293533 -0.615335 0.184494 0.059611 -0.343701 -0.695561 -0.678391 -0.625624 0.215302 0.303446 -0.519811 0.277342 0.201837 0.259760 0.230866 0.242730 0.209491 0.232958 0.219887 0.223758 0.269961 0.307480 0.286167 0.341409 0.340897 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 O O O N C C C C C C C C C -0.070293 -0.271961 -0.293184 -0.293533 0.066971 0.184494 0.336952 0.117895 -0.012473 -0.001787 -0.048184 0.215302 0.303446 -0.233644 0.00000 -6.01138480e-01 -3.23280724e-01 -2.59370742e-01 1.20801042e+02 -2.40960651e+00 1.12788792e+02 -2.94121405e+00 3.92549253e-01 1.25048976e+02 -11.3492 -0.0029 -0.0028 -0.0025 4.4783 8.7830 24.8338 35.3336 36.7526 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5621 35.1172 36.3484 54.7463 61.8652 111.2599 133.7605 154.3618 162.7147 186.4445 193.4890 202.7836 234.5004 283.9626 303.3416 357.2415 376.2523 414.0271 424.4823 451.8279 500.2112 525.5043 535.7832 560.1967 579.7474 618.2247 632.3181 642.2968 668.3266 680.1891 705.1000 765.4390 809.7988 885.0773 922.7281 935.0676 950.3250 975.8309 995.5610 1004.4055 1038.1835 1058.2287 1115.7727 1138.0526 1166.0167 1186.7623 1223.6233 1243.1429 1265.2189 1290.9023 1307.9065 1352.5456 1366.9984 1376.7185 1390.9224 1435.4177 1444.4167 1451.5418 1459.1373 1469.8879 1481.5998 1587.6909 1683.5881 2121.4978 2992.8631 3002.2393 3005.1262 3018.3676 3060.8369 3089.5591 3092.4455 3101.0457 3107.5856 3116.1816 3148.4940 3421.3898 3557.9213 3716.2907 5.4452 4.5971 6.4288 6.5121 5.7144 4.9691 4.6441 3.8330 2.7992 1.2038 4.2918 5.2073 1.1203 2.5612 2.2562 2.5481 3.7269 2.9050 4.1352 3.1228 1.1519 1.0936 5.1656 4.6455 5.2244 4.6475 1.2324 5.1043 1.2542 4.6637 11.3103 3.0464 3.1826 1.7554 1.7011 1.8151 4.6496 2.4901 2.9718 1.6253 2.1878 1.9920 2.2454 1.9718 1.1975 3.5192 2.7098 1.5491 1.1930 1.6474 1.3161 2.0526 1.2845 1.2524 1.1994 1.0776 1.0935 1.0498 1.0485 1.0550 1.0501 1.2228 7.1038 6.0330 1.0347 1.0350 1.0603 1.0828 1.0592 1.1020 1.0996 1.1013 1.1004 1.1009 1.1091 1.1586 1.0446 1.1058 0.0019 0.0033 0.0050 0.0115 0.0129 0.0362 0.0490 0.0538 0.0437 0.0247 0.0947 0.1262 0.0363 0.1217 0.1223 0.1916 0.3109 0.2934 0.4390 0.3756 0.1698 0.1779 0.8737 0.8589 1.0346 1.0466 0.2903 1.2407 0.3301 1.2713 3.3130 1.0516 1.2297 0.8102 0.8534 0.9350 2.4740 1.3970 1.7354 0.9661 1.3893 1.3143 1.6470 1.5047 0.9592 2.9203 2.3904 1.4105 1.1252 1.6174 1.3264 2.2124 1.4142 1.3986 1.3671 1.3082 1.3442 1.3032 1.3152 1.3430 1.3582 1.8161 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