Gaussian 09 GINC-KIMIK2022 CBGUSER 000262997 EM64L-G09RevD.01 7-Mar-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 219.60219999999993 0 1 AuxInfo=1/0/N:5,11,9,10,6,7,14,15,12,13,3,4,16,8,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:29ClOCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s4;s2;s6;s7;s9s10;s8;s8;s12;s13;s1s14s15;s3;s5;s5;s5;s6;s7;s9;s10;s12;s13;s11;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13614.inp" -scrdir="/scratch/" chk=000262997.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000262997 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 35 16 12 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 34.9688527 15.9949146 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 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 3 0 0 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 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 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 3 8 4 5 17 6 7 18 19 20 9 21 10 22 12 13 11 23 11 24 27 14 25 15 26 16 28 16 29 1.7257 1.4695 1.3736 1.5118 1.5226 1.113 1.4021 1.4009 1.0978 1.0997 1.096 1.3975 1.0883 1.3975 1.0916 1.4015 1.4134 1.399 1.0888 1.3985 1.089 1.0886 1.3983 1.0866 1.3893 1.0881 1.3948 1.0907 1.4023 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 2 4 4 5 3 3 6 3 3 3 18 18 19 4 4 9 4 4 10 2 2 12 6 6 11 7 7 11 9 9 10 8 8 14 8 8 15 12 12 16 13 13 16 1 1 14 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 4 5 17 5 17 17 6 7 7 18 19 20 19 20 20 9 21 21 10 22 22 12 13 13 11 23 23 11 24 24 10 27 27 14 25 25 15 26 26 16 28 28 16 29 29 14 15 15 119.4398 110.7174 101.782 107.5968 112.1587 112.1255 111.893 119.4392 120.6054 119.9472 111.2146 111.1202 111.314 106.7651 108.5367 107.7038 119.8656 120.3937 119.7404 119.9908 119.4173 120.5895 125.6172 112.5299 121.8526 120.1657 119.8764 119.9579 120.0843 119.868 120.0477 119.9458 120.0142 120.04 118.6927 121.4824 119.8142 118.9178 119.3987 121.6835 119.3567 120.1513 120.4917 119.1114 120.596 120.2926 119.1171 118.8151 122.0677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 3 3 2 2 5 5 17 17 2 2 2 4 4 4 17 17 17 3 3 7 7 3 3 6 6 4 4 21 21 4 4 22 22 2 2 13 13 2 2 12 12 6 6 23 23 7 7 24 24 8 8 25 25 8 8 26 26 12 12 28 28 13 13 29 29 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 3 3 3 8 8 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 4 5 17 12 13 6 7 6 7 6 7 18 19 20 18 19 20 18 19 20 9 21 9 21 10 22 10 22 11 23 11 23 11 24 11 24 14 25 14 25 15 26 15 26 10 27 10 27 9 27 9 27 16 28 16 28 16 29 16 29 1 15 1 15 1 14 1 14 -74.204 166.4017 48.6429 6.2892 -173.9153 152.4633 -28.5843 -94.5982 84.3543 32.2855 -148.7621 -61.3959 57.3964 177.4387 -179.7642 -60.9718 59.0704 53.2271 172.0195 -67.9382 178.9788 -0.8252 0.0193 -179.7847 -179.1838 1.3674 -0.2366 -179.6854 0.1557 -179.9245 179.9609 -0.1193 0.2795 -179.6902 179.7217 -0.248 -179.9123 1.2797 0.31 -178.4979 179.9616 0.0164 -0.2341 179.8207 -0.1134 179.8271 179.9669 -0.0926 -0.1047 179.9548 179.865 -0.0755 -0.0957 -179.9162 178.7326 -1.0879 -0.0552 -179.9827 179.8887 -0.0388 179.9209 -0.1929 -0.2591 179.627 -179.8439 0.2696 0.0838 -179.8027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 174 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 29 29 29 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= 40277 LenC2= 7227 LenP2D= 24049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.70D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00471 0.01202 0.01496 0.01986 0.02022 0.02073 0.02084 0.02089 0.02097 0.02103 0.02106 0.02108 0.02110 0.02113 0.02116 0.02117 0.02128 0.02135 0.02147 0.02169 0.02695 0.05084 0.05695 0.05768 0.06039 0.08107 0.14478 0.15969 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16017 0.16037 0.16128 0.16204 0.18472 0.19418 0.20185 0.21987 0.22003 0.22115 0.23531 0.23901 0.24334 0.25011 0.25731 0.27192 0.30729 0.31422 0.32353 0.33124 0.33788 0.34036 0.34199 0.34630 0.34727 0.34786 0.34927 0.34956 0.34974 0.35014 0.35107 0.35408 0.38362 0.41320 0.41687 0.41749 0.42580 0.44802 0.45290 0.45703 0.45759 0.45938 0.46031 0.46470 0.53448 0.56365 RFO step: Lambda=-1.14446819D-07. 1 2 3 0.00244558 0.00000274 0.00000000 0.00000157 0.00000008 0.00000008 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 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 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 3.45347 2.80831 2.65481 2.88790 2.90389 2.09932 2.67670 2.67663 2.08505 2.08537 2.08607 2.67089 2.07520 2.66849 2.07037 2.67864 2.67960 2.67203 2.07074 2.67373 2.07076 2.07051 2.67315 2.06445 2.66185 2.06729 2.65579 2.06700 2.66501 2.06683 2.07852 1.95835 1.82328 1.89318 1.95847 1.91534 1.91232 2.09307 2.10799 2.08116 1.92666 1.92312 1.92209 1.89747 1.90321 1.89065 2.10394 2.09027 2.08898 2.09924 2.08091 2.10287 2.18236 2.00503 2.09576 2.09416 2.09308 2.09593 2.09953 2.09086 2.09279 2.08832 2.09713 2.09772 2.08815 2.11901 2.07562 2.09969 2.07417 2.10931 2.08516 2.09621 2.10178 2.07635 2.10272 2.10411 2.08207 2.07986 2.12125 -1.28350 2.87382 0.83531 0.08655 -3.04640 2.57036 -0.61897 -1.66614 1.42772 0.46431 -2.72501 -1.02403 1.07199 -3.12653 3.13337 -1.05379 1.03087 1.00121 3.09723 -1.10129 3.08912 -0.05198 -0.00548 3.13661 -3.09472 0.06619 -0.00054 -3.12281 0.00629 3.14092 -3.13580 -0.00117 0.00577 -3.13238 3.12779 -0.01036 -3.12944 0.04274 0.00309 -3.10791 3.13234 -0.00486 -0.00108 -3.13828 -0.00104 3.13472 -3.13565 0.00011 -0.00496 -3.14072 3.13318 -0.00258 -0.00194 -3.13563 3.10982 -0.02387 -0.00205 -3.13964 3.13506 -0.00253 -3.13929 -0.00124 -0.00563 3.13242 3.14129 0.00324 -0.00430 3.14083 0.00003 0.00007 0.00005 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00007 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00007 0.00000 -0.00007 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 -0.00006 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00005 0.00004 0.00000 -0.00004 0.00003 -0.00003 0.00001 0.00003 -0.00002 -0.00001 0.00005 0.00001 -0.00006 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 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 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00032 0.00014 0.00009 -0.00004 0.00001 -0.00002 -0.00007 0.00007 0.00001 0.00002 0.00002 0.00001 0.00007 -0.00004 0.00004 0.00011 -0.00004 0.00000 0.00002 0.00005 0.00003 0.00002 -0.00012 0.00000 -0.00013 0.00005 0.00001 0.00005 -0.00002 0.00005 0.00008 -0.00006 -0.00001 0.00017 0.00015 -0.00018 -0.00004 0.00019 -0.00020 0.00000 -0.00006 0.00004 -0.00017 0.00012 0.00004 0.00004 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00014 -0.00005 -0.00010 0.00000 -0.00003 0.00003 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00005 0.00010 -0.00016 0.00006 0.00001 -0.00008 -0.00003 -0.00003 0.00005 0.00000 -0.00003 0.00003 0.00002 -0.00002 0.00000 0.00043 0.00030 0.00029 -0.00149 -0.00137 -0.00278 -0.00295 -0.00274 -0.00292 -0.00282 -0.00300 0.00023 0.00037 0.00034 0.00024 0.00037 0.00035 0.00040 0.00053 0.00050 -0.00021 -0.00026 -0.00004 -0.00008 0.00018 0.00035 0.00001 0.00018 -0.00002 0.00000 0.00003 0.00004 0.00006 -0.00001 -0.00010 -0.00017 0.00021 0.00028 0.00009 0.00016 -0.00021 -0.00010 -0.00010 0.00000 0.00009 -0.00002 0.00007 -0.00004 -0.00011 0.00000 -0.00005 0.00007 -0.00001 -0.00001 -0.00007 -0.00007 0.00003 0.00011 -0.00008 0.00000 0.00000 -0.00006 0.00000 -0.00006 -0.00001 0.00005 -0.00009 -0.00003 -0.00024 0.00018 -0.00005 0.00000 -0.00008 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00005 0.00001 0.00008 0.00001 -0.00005 -0.00007 -0.00019 0.00005 0.00007 0.00014 -0.00001 -0.00001 0.00004 -0.00003 0.00000 -0.00004 -0.00008 0.00006 0.00005 0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00009 0.00008 -0.00018 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00006 0.00006 -0.00013 0.00009 0.00000 -0.00009 0.00017 -0.00014 -0.00003 0.00015 -0.00005 -0.00010 0.00019 0.00011 -0.00029 0.00058 0.00066 0.00075 -0.00101 -0.00064 -0.00024 -0.00010 -0.00048 -0.00034 -0.00036 -0.00021 -0.00079 -0.00075 -0.00080 -0.00062 -0.00058 -0.00063 -0.00084 -0.00079 -0.00085 0.00014 0.00011 -0.00001 -0.00004 -0.00022 -0.00001 -0.00007 0.00014 0.00008 0.00001 0.00011 0.00004 0.00009 0.00008 -0.00012 -0.00013 0.00030 0.00041 -0.00009 0.00003 -0.00032 -0.00037 0.00003 -0.00003 -0.00007 0.00004 0.00000 0.00011 -0.00002 -0.00013 -0.00001 -0.00012 0.00006 0.00007 -0.00005 -0.00004 0.00005 -0.00011 0.00011 -0.00005 -0.00002 0.00002 -0.00003 0.00001 -0.00004 -0.00008 0.00013 0.00008 0.00007 0.00032 0.00003 -0.00004 -0.00007 0.00000 -0.00006 0.00008 -0.00002 0.00001 0.00002 0.00003 0.00006 -0.00004 0.00004 0.00013 -0.00002 -0.00001 0.00001 0.00007 0.00002 0.00002 -0.00012 0.00000 -0.00014 0.00006 0.00006 0.00006 0.00006 0.00006 0.00004 -0.00014 -0.00020 0.00022 0.00021 -0.00003 -0.00006 0.00019 -0.00015 -0.00004 -0.00006 0.00000 -0.00026 0.00018 0.00009 0.00006 0.00004 -0.00004 -0.00001 0.00002 0.00002 -0.00004 0.00023 0.00004 -0.00027 -0.00002 -0.00003 0.00004 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00012 0.00016 -0.00028 0.00015 0.00001 -0.00016 0.00014 -0.00016 0.00002 0.00015 -0.00008 -0.00007 0.00021 0.00008 -0.00029 0.00102 0.00097 0.00103 -0.00250 -0.00201 -0.00302 -0.00305 -0.00322 -0.00325 -0.00318 -0.00321 -0.00056 -0.00038 -0.00046 -0.00038 -0.00020 -0.00028 -0.00044 -0.00026 -0.00034 -0.00008 -0.00015 -0.00005 -0.00012 -0.00004 0.00033 -0.00006 0.00031 0.00007 0.00001 0.00014 0.00009 0.00015 0.00007 -0.00023 -0.00030 0.00051 0.00070 0.00000 0.00019 -0.00053 -0.00048 -0.00008 -0.00002 0.00002 0.00002 0.00007 0.00007 -0.00013 -0.00013 -0.00005 -0.00005 0.00005 0.00006 -0.00012 -0.00011 0.00009 0.00000 0.00003 -0.00005 -0.00002 -0.00004 -0.00003 -0.00005 -0.00005 -0.00003 0.00004 0.00006 3.45354 2.80863 2.65484 2.88786 2.90381 2.09931 2.67665 2.67671 2.08502 2.08538 2.08609 2.67092 2.07527 2.66845 2.07041 2.67877 2.67958 2.67202 2.07075 2.67381 2.07078 2.07052 2.67304 2.06445 2.66171 2.06735 2.65585 2.06706 2.66507 2.06689 2.07856 1.95821 1.82308 1.89339 1.95868 1.91530 1.91226 2.09325 2.10784 2.08112 1.92660 1.92312 1.92183 1.89765 1.90330 1.89072 2.10398 2.09023 2.08897 2.09926 2.08092 2.10283 2.18259 2.00507 2.09548 2.09414 2.09305 2.09597 2.09952 2.09089 2.09278 2.08832 2.09713 2.09772 2.08827 2.11917 2.07534 2.09985 2.07419 2.10915 2.08531 2.09605 2.10180 2.07650 2.10264 2.10404 2.08228 2.07994 2.12096 -1.28248 2.87479 0.83634 0.08405 -3.04842 2.56734 -0.62201 -1.66936 1.42447 0.46113 -2.72822 -1.02459 1.07161 -3.12699 3.13299 -1.05399 1.03059 1.00077 3.09697 -1.10164 3.08904 -0.05213 -0.00552 3.13649 -3.09476 0.06653 -0.00060 -3.12250 0.00635 3.14093 -3.13566 -0.00108 0.00592 -3.13231 3.12756 -0.01066 -3.12893 0.04344 0.00309 -3.10772 3.13181 -0.00534 -0.00116 -3.13830 -0.00102 3.13474 -3.13558 0.00018 -0.00509 -3.14085 3.13313 -0.00263 -0.00189 -3.13557 3.10970 -0.02398 -0.00196 -3.13964 3.13510 -0.00258 -3.13931 -0.00128 -0.00566 3.13237 3.14124 0.00321 -0.00427 3.14089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000020 0.008226 0.002445 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.864158e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 3 8 4 5 17 6 7 18 19 20 9 21 10 22 12 13 11 23 11 24 27 14 25 15 26 16 28 16 29 1.8275 1.4861 1.4049 1.5282 1.5367 1.1109 1.4164 1.4164 1.1034 1.1035 1.1039 1.4134 1.0982 1.4121 1.0956 1.4175 1.418 1.414 1.0958 1.4149 1.0958 1.0957 1.4146 1.0925 1.4086 1.094 1.4054 1.0938 1.4103 1.0937 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 3 2 2 2 4 4 5 3 3 6 3 3 3 18 18 19 4 4 9 4 4 10 2 2 12 6 6 11 7 7 11 9 9 10 8 8 14 8 8 15 12 12 16 13 13 16 1 1 14 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 4 5 17 5 17 17 6 7 7 18 19 20 19 20 20 9 21 21 10 22 22 12 13 13 11 23 23 11 24 24 10 27 27 14 25 25 15 26 26 16 28 28 16 29 29 14 15 15 119.0904 112.205 104.4664 108.4712 112.2122 109.7409 109.5677 119.9238 120.779 119.2414 110.3896 110.1868 110.1276 108.7171 109.0458 108.3265 120.5468 119.7636 119.6896 120.2778 119.2271 120.4858 125.0402 114.8799 120.0781 119.9862 119.9246 120.088 120.2943 119.7972 119.9082 119.6518 120.1566 120.1908 119.6422 121.4105 118.9245 120.3036 118.8414 120.8545 119.471 120.1042 120.4233 118.9659 120.4768 120.5568 119.2938 119.1671 121.5388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001 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 8 8 8 3 3 2 2 5 5 17 17 2 2 2 4 4 4 17 17 17 3 3 7 7 3 3 6 6 4 4 21 21 4 4 22 22 2 2 13 13 2 2 12 12 6 6 23 23 7 7 24 24 8 8 25 25 8 8 26 26 12 12 28 28 13 13 29 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 3 3 3 8 8 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 4 5 17 12 13 6 7 6 7 6 7 18 19 20 18 19 20 18 19 20 9 21 9 21 10 22 10 22 11 23 11 23 11 24 11 24 14 25 14 25 15 26 15 26 10 27 10 27 9 27 9 27 16 28 16 28 16 29 16 29 1 15 1 15 1 14 1 -73.539 164.658 47.8597 4.959 -174.5459 147.2707 -35.4643 -95.4626 81.8025 26.6031 -156.1319 -58.6727 61.4206 -179.137 179.5291 -60.3777 59.0647 57.3649 177.4581 -63.0995 176.9933 -2.9785 -0.3138 179.7144 -177.3146 3.7925 -0.0311 -178.924 0.3602 179.9612 -179.668 -0.067 0.3304 -179.4722 179.2092 -0.5934 -179.3039 2.4488 0.1771 -178.0702 179.4697 -0.2787 -0.0619 -179.8103 -0.0594 179.6064 -179.6597 0.006 -0.2844 -179.9501 179.518 -0.1477 -0.1113 -179.6584 178.1796 -1.3675 -0.1174 -179.8883 179.6259 -0.145 -179.868 -0.071 -0.3224 179.4746 179.9828 0.1854 -0.2465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.60219999999993 AuxInfo=1/0/N:5,11,9,10,6,7,14,15,12,13,3,4,16,8,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:29ClOCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s4;s2;s6;s7;s9s10;s8;s8;s12;s13;s1s14s15;s3;s5;s5;s5;s6;s7;s9;s10;s12;s13;s11;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.847200 0.000000 6.788363 1.469494 0.000000 7.067046 2.452932 1.511829 0.000000 8.080233 2.321913 1.522554 2.517972 0.000000 7.752366 3.709388 2.517015 1.402136 3.384894 0.000000 7.054655 2.822569 2.530732 1.400876 3.308140 2.426834 0.000000 4.480716 1.373576 2.455668 3.112717 3.625995 4.202190 3.360388 0.000000 8.367081 4.836858 3.803309 2.422954 4.597156 1.397546 2.797389 5.212682 0.000000 7.722941 4.196831 3.813088 2.423335 4.543062 2.799379 1.397479 4.561283 2.422053 0.000000 8.353780 5.033703 4.310453 2.798771 5.073711 2.423894 2.422431 5.362699 1.398994 1.398517 0.000000 3.994935 2.468449 2.918441 3.199184 4.362428 3.892545 3.619459 1.401532 4.784401 4.563118 5.072707 0.000000 3.987230 2.317796 3.690630 4.390692 4.585579 5.566802 4.364664 1.413402 6.511127 5.519224 6.492148 2.460246 0.000000 2.695527 3.707249 4.312921 4.515802 5.734073 5.100005 4.763930 2.408609 5.820801 5.526260 6.012559 1.398312 2.818910 0.000000 2.697625 3.604774 4.861132 5.416296 5.898774 6.458143 5.344265 2.413911 7.295349 6.330209 7.240068 2.824970 1.389313 2.447179 0.000000 1.725694 4.122451 5.089304 5.447713 6.360429 6.244141 5.493942 2.755024 6.981388 6.317694 7.014985 2.411012 2.406714 1.394780 1.402293 0.000000 6.609246 2.094558 1.113026 2.189061 2.195626 2.700142 3.410987 2.652409 4.074016 4.575313 4.840327 2.747783 3.946975 4.071806 4.952560 4.981474 0.000000 8.143329 2.575804 2.175512 3.474710 1.097751 4.325559 4.270486 3.805884 5.608482 5.567827 6.133555 4.663668 4.570544 5.957621 5.879738 6.450132 2.509938 0.000000 8.369326 2.540635 2.175830 2.795386 1.099730 3.846330 3.112749 3.903920 4.857859 4.304233 5.048348 4.819816 4.669581 6.156400 6.033659 6.647022 3.108722 1.763777 0.000000 8.935126 3.313536 2.175452 2.781957 1.096034 3.220656 3.719045 4.543393 4.366431 4.747815 5.016600 5.073086 5.610426 6.464949 6.886349 7.230806 2.602634 1.780829 1.773070 0.000000 8.036351 4.067228 2.722218 2.166674 3.486446 1.088306 3.415709 4.551992 2.155586 3.887669 3.407882 4.150017 5.957937 5.341430 6.830284 6.551999 2.500462 4.267619 4.196658 3.146031 0.000000 6.782562 2.476556 2.729465 2.157861 3.341309 3.412407 1.091639 3.044635 3.888980 2.167319 3.415510 3.667057 3.756296 4.741727 4.805640 5.204926 3.723686 4.153958 2.911946 3.998780 4.313380 0.000000 9.063033 5.799785 4.673148 3.409592 5.415963 2.157431 3.886168 6.131376 1.088780 3.408577 2.159602 5.562753 7.464795 6.517879 8.189416 7.759542 4.771591 6.390165 5.765638 5.033303 2.479779 4.977758 0.000000 7.978491 4.831073 4.686487 3.409620 5.334000 3.888404 2.157487 5.123233 3.409490 1.089029 2.160337 5.219335 5.871149 6.042051 6.606061 6.668827 5.519909 6.326213 4.921505 5.614339 4.976694 2.495345 4.308658 0.000000 4.851077 2.775539 2.641337 2.664726 4.154733 3.025033 3.363342 2.176183 3.922046 4.185905 4.423996 1.086641 3.448939 2.155688 3.911442 3.396363 2.308162 4.599556 4.735571 4.657903 3.187212 3.727663 4.605314 4.999523 0.000000 4.865630 2.494543 3.960061 4.774948 4.513893 6.066041 4.650876 2.165990 7.038140 5.864138 6.953617 3.434210 1.088090 3.906557 2.168432 3.407748 4.379309 4.381752 4.418271 5.598111 6.484111 3.862196 8.039705 6.137465 4.333996 0.000000 9.039755 6.089681 5.399050 3.887379 6.125818 3.409792 3.408832 6.356296 2.160061 2.159908 1.088609 5.998628 7.434350 6.819049 8.100540 7.811913 5.908233 7.196775 6.049625 6.015180 4.305237 4.315736 2.487229 2.488780 5.352210 7.906999 0.000000 2.845172 4.618271 4.992230 5.022197 6.472396 5.339898 5.336421 3.402891 5.918124 5.911605 6.183852 2.162671 3.909537 1.090736 3.432221 2.163102 4.622379 6.750261 6.967527 7.088919 5.503412 5.483719 6.466925 6.453732 2.486504 4.997267 6.893460 0.000000 2.842041 4.476354 5.818245 6.409096 6.733126 7.503658 6.236833 3.411974 8.322180 7.200869 8.188400 3.915596 2.159323 3.429716 1.090787 2.167799 5.953491 6.632410 6.780013 7.762785 7.896710 5.585931 9.237023 7.370343 5.002020 2.516031 9.020757 4.324081 0.000000 0.8754026 0.2424111 0.2122384 -9.91791 -9.91280 -9.91198 -9.91035 -9.90992 -9.90846 -9.90830 -9.90796 -9.90577 -9.90571 -9.89158 -9.17835 -7.00359 -6.99018 -6.98980 -0.98294 -0.82216 -0.79403 -0.76703 -0.72833 -0.69224 -0.68552 -0.67461 -0.64422 -0.59162 -0.56455 -0.55797 -0.54624 -0.52047 -0.49208 -0.47316 -0.44216 -0.43430 -0.42813 -0.40661 -0.40142 -0.39768 -0.39006 -0.38188 -0.37339 -0.36318 -0.35515 -0.34422 -0.33624 -0.33265 -0.32488 -0.31913 -0.31079 -0.30128 -0.28009 -0.26391 -0.25937 -0.23824 -0.23491 -0.22740 -0.18782 -0.04720 -0.04265 -0.03917 -0.02581 0.03174 0.06293 0.08728 0.09184 0.09676 0.10084 0.10505 0.11687 0.12912 0.13664 0.14098 0.15021 0.15125 0.15878 0.16254 0.16553 0.17363 0.18184 0.18858 0.20721 0.20988 0.21367 0.22992 0.23941 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42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74380 1.22406 0.97416 1.01022 1.08453 0.92504 1.79120 1.79584 1.80216 0.22791 0.22754 0.22752 0.78052 0.83945 0.91441 0.70391 0.79884 0.95365 1.13228 0.85935 0.93899 0.92006 1.05717 1.18299 1.21160 0.24007 0.35915 0.38259 1.17443 0.81394 0.74372 0.61617 0.78157 0.92556 0.85323 0.06097 0.09353 0.11511 1.17436 0.81393 0.75765 0.36907 0.84046 0.84163 0.92639 0.04652 0.01270 -0.24039 1.17421 0.81422 0.72770 0.69206 0.92584 0.86351 0.93906 0.20991 0.13940 0.24271 1.17434 0.81404 0.74994 0.54286 0.84926 0.84630 0.93997 0.15856 0.14767 0.22421 1.17434 0.81401 0.75155 0.54056 0.85286 0.85442 0.92538 0.15608 0.19866 0.09719 1.17441 0.81401 0.77908 0.26238 0.82848 0.87202 0.85790 -0.04496 -0.03701 0.09610 1.17439 0.81413 0.75598 0.51086 0.84372 0.84796 0.92924 0.16895 0.17322 0.00521 1.17439 0.81410 0.75569 0.51931 0.83506 0.83893 0.94697 0.10196 0.09637 0.15307 1.17439 0.81414 0.75573 0.52510 0.84755 0.85144 0.92157 0.18289 0.17232 -0.00184 1.17428 0.81412 0.74973 0.49705 0.91937 0.89267 0.84451 0.13042 0.05193 0.25329 1.17432 0.81409 0.75078 0.54017 0.88204 0.93209 0.82599 0.07367 0.19409 0.20899 1.17435 0.81405 0.75107 0.52333 0.87936 0.93272 0.81706 -0.01196 0.17539 0.15252 1.17436 0.81409 0.75387 0.49782 0.91425 0.89040 0.82441 0.15500 -0.04922 0.20133 1.17434 0.81402 0.75051 0.61549 0.83790 0.88444 0.88542 0.01941 0.01220 0.18307 0.51435 0.26527 0.51156 0.25060 0.50942 0.25110 0.51217 0.26584 0.52005 0.23774 0.51505 0.21559 0.51938 0.24958 0.51893 0.24826 0.51701 0.21845 0.51390 0.22389 0.51898 0.24715 0.51400 0.23506 0.51414 0.23228 -2.8507 0.6409 1.0918 3.1192 -105.7398 -98.8623 -94.0288 8.1544 -1.7155 -2.4752 -6.1962 0.6814 5.5148 8.1544 -1.7155 -2.4752 -128.7960 41.4876 15.1601 -41.5683 19.0318 -1.8627 -44.3302 15.8803 10.0756 -12.9188 -5041.8723 -1299.5243 -593.3783 521.9969 218.8995 310.6753 -149.2252 250.4681 -137.5999 -1008.2538 -872.3099 -312.7867 -74.8579 83.6571 123.7902 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 0 219.60219999999993 AuxInfo=1/0/N:5,11,9,10,6,7,14,15,12,13,3,4,16,8,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:29ClOCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s4;s2;s6;s7;s9s10;s8;s8;s12;s13;s1s14s15;s3;s5;s5;s5;s6;s7;s9;s10;s12;s13;s11;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.034905 0.000000 6.957700 1.486093 0.000000 7.240284 2.502092 1.528210 0.000000 8.300126 2.389725 1.536670 2.544074 0.000000 7.815894 3.749922 2.549784 1.416449 3.433911 0.000000 7.384846 2.927250 2.560661 1.416409 3.322995 2.443897 0.000000 4.634565 1.404863 2.492430 3.173133 3.709727 4.218371 3.526010 0.000000 8.479292 4.912029 3.853461 2.457422 4.647944 1.413372 2.826758 5.278222 0.000000 8.075629 4.312098 3.857488 2.452987 4.566026 2.820353 1.412104 4.736719 2.445551 0.000000 8.601738 5.140840 4.367245 2.839981 5.115827 2.448385 2.451862 5.496628 1.413975 1.414879 0.000000 4.117709 2.503909 2.946385 3.245688 4.415015 3.864216 3.797137 1.417476 4.818243 4.757476 5.205382 0.000000 4.110621 2.379183 3.753276 4.470375 4.725658 5.596174 4.555345 1.417982 6.586505 5.721932 6.642829 2.456543 0.000000 2.797884 3.769707 4.358683 4.572826 5.809534 5.060376 4.971670 2.448193 5.842016 5.757617 6.158649 1.414572 2.827765 0.000000 2.800119 3.687844 4.939086 5.508668 6.046924 6.479046 5.570337 2.451623 7.367186 6.574912 7.411692 2.839159 1.408590 2.457108 0.000000 1.827496 4.207998 5.161427 5.531235 6.482453 6.236206 5.728036 2.807070 7.029209 6.574710 7.183843 2.435623 2.428380 1.405384 1.410262 0.000000 6.762468 2.118656 1.110910 2.171728 2.176915 2.667805 3.436438 2.690249 4.068655 4.606212 4.862574 2.762265 4.007038 4.101068 5.024458 5.041844 0.000000 8.345962 2.616772 2.181784 3.498809 1.103359 4.369272 4.294521 3.865773 5.658622 5.600403 6.181128 4.695012 4.693034 6.013741 6.010501 6.553469 2.501240 0.000000 8.658107 2.637369 2.179333 2.802114 1.103532 3.877262 3.095964 4.029713 4.887255 4.293673 5.061650 4.910628 4.874637 6.282277 6.251444 6.832100 3.094620 1.793495 0.000000 9.098686 3.370683 2.178855 2.790985 1.103901 3.251344 3.715156 4.600113 4.391743 4.746179 5.030453 5.080038 5.726700 6.484928 7.000781 7.304444 2.534944 1.797477 1.789541 0.000000 7.984067 4.076715 2.749736 2.180965 3.550441 1.098151 3.440003 4.505049 2.177399 3.918492 3.441434 4.028183 5.922257 5.191329 6.766655 6.440757 2.438011 4.319574 4.249026 3.202780 0.000000 7.201344 2.603389 2.757578 2.173006 3.353936 3.433900 1.095595 3.263370 3.922258 2.182687 3.446991 3.896233 4.019467 5.019761 5.113842 5.521414 3.769051 4.179317 2.892591 3.999323 4.341253 0.000000 9.102674 5.867698 4.726357 3.448038 5.475236 2.177980 3.922535 6.172588 1.095787 3.440303 2.180277 5.557156 7.510731 6.482615 8.217890 7.751553 4.760021 6.446323 5.806852 5.069321 2.503936 5.018008 0.000000 8.424645 4.961293 4.734306 3.443804 5.354145 3.916123 2.175475 5.336250 3.438946 1.095797 2.179167 5.463850 6.124723 6.346971 6.921702 7.007037 5.564789 6.358274 4.905426 5.611189 5.014252 2.512491 4.346776 0.000000 4.963200 2.802265 2.655833 2.689666 4.174728 2.971053 3.504741 2.194721 3.934478 4.344991 4.531520 1.092461 3.455171 2.165488 3.931150 3.419052 2.300955 4.604093 4.779048 4.626153 3.033836 3.902706 4.580341 5.198550 0.000000 4.982072 2.556385 4.038264 4.872235 4.689221 6.132037 4.832911 2.168872 7.143367 6.059114 7.114677 3.439264 1.093964 3.921552 2.182077 3.429022 4.458191 4.542576 4.665640 5.765373 6.501555 4.102164 8.124909 6.371225 4.351294 0.000000 9.304387 6.205894 5.462849 3.935641 6.172038 3.442200 3.444656 6.502213 2.180912 2.182093 1.095665 6.146282 7.597922 6.983960 8.288296 7.999274 5.937952 7.248862 6.066140 6.032596 4.346913 4.353160 2.513748 2.512248 5.473825 8.079494 0.000000 2.926681 4.673856 5.024701 5.060384 6.522088 5.267895 5.528718 3.441360 5.906978 6.133021 6.312719 2.179351 3.921536 1.093809 3.446023 2.174482 4.634091 6.783276 7.064035 7.072767 5.308271 5.744544 6.388452 6.755984 2.491697 5.015348 7.044441 0.000000 2.930837 4.556551 5.898057 6.504919 6.892180 7.531560 6.463124 3.445453 8.400394 7.450269 8.366036 3.932858 2.177865 3.446106 1.093717 2.180224 6.029795 6.775870 7.015535 7.893798 7.841999 5.893140 9.272097 7.695100 5.024784 2.524366 9.216247 4.346196 0.000000 0.8486659 0.2308694 0.2028466 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 40277 LenC2= 7196 LenP2D= 23830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.34D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1075.37984885102 -1075.47233162946 -0.092482778446 -1075.63778350730 -0.165451877834 -1075.63569865382 0.002084853481 -1075.64321501266 -0.007516358841 -1075.64490160204 -0.001686589384 -1075.64492244578 -0.000020843741 -1075.64493022364 -0.000007777858 -1075.64497047939 -0.000040255752 -1075.64497073880 -0.000000259408 -1075.64497062949 0.000000109305 -1075.64497083872 -0.000000209227 -1075.64497084493 -0.000000006210 -1075.64497084514 -0.000000000206 -1075.64497084520 -0.000000000062 -1075.64497084519 0.000000000013 -1075.64497085 16 1.071969454453e+03 -4.738424807903e+03 1.484238243798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.12155208e+00 2.52169055e-01 4.29555382e-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 29 17 8 6 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 0.036963089 -0.029303647 -0.008691543 -0.007492216 0.012397253 0.001273774 0.004598942 0.007158931 -0.003361971 0.005094609 0.001249071 0.008668716 -0.005374283 0.007367705 0.006148262 -0.000218562 -0.000038171 0.003883604 0.004261278 0.006063275 -0.006153270 0.006690873 0.006106147 -0.007076881 -0.006645494 -0.006008528 0.006125967 -0.000435981 0.000843122 -0.009211770 -0.007283582 -0.007188639 -0.004238585 -0.004916841 -0.000375937 0.003961430 -0.002342300 -0.001311752 0.001547192 -0.000231371 -0.005746042 0.002891481 0.006615279 0.001842347 -0.004491024 -0.018329848 0.014605237 0.004167307 -0.005069880 0.000368511 0.000145941 0.003511601 0.000881279 0.002981226 -0.000741730 -0.002446507 -0.003676713 -0.004391690 -0.000757535 0.003459000 0.001358992 0.000455162 0.006089187 0.001644399 0.000953215 -0.001127091 -0.002768787 -0.003051834 0.002688535 -0.000359930 -0.000336530 -0.004512881 -0.002988886 -0.001609357 0.001718135 -0.000858394 0.003288029 -0.000596377 -0.003064096 -0.003312496 -0.001955299 0.000569944 -0.002259897 0.000455881 0.002204864 0.000167589 -0.001112233 0.036963089 0.007080423 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1075.65474510148 -1075.65488217426 -0.000137072782 -1075.65488237031 -0.000000196050 -1075.65499053003 -0.000108159720 -1075.65498980800 0.000000722027 -1075.65499100963 -0.000001201631 -1075.65499110876 -0.000000099124 -1075.65499112836 -0.000000019606 -1075.65499112932 -0.000000000958 -1075.65499112945 -0.000000000130 -1075.65499112947 -0.000000000014 -1075.65499113 11 1.071159205741e+03 -4.698945806974e+03 1.464963688223e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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9PZ 10PX 10PY 10PZ 2 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22403 0.97449 1.01056 1.08614 0.92873 1.79049 1.79479 1.80235 0.22841 0.22804 0.22780 0.76569 0.82072 0.91327 0.73861 0.81798 0.97492 1.13234 0.85933 0.94161 0.92622 1.04018 1.17145 1.21536 0.24745 0.36608 0.39299 1.17445 0.81396 0.74129 0.62608 0.77422 0.91759 0.85263 0.06140 0.09673 0.12124 1.17440 0.81397 0.75646 0.38968 0.82876 0.84102 0.91696 0.05419 -0.00176 -0.23110 1.17423 0.81425 0.72673 0.69958 0.91950 0.86127 0.93433 0.20283 0.13958 0.23784 1.17438 0.81407 0.74966 0.55659 0.84100 0.84463 0.92965 0.16727 0.14321 0.21530 1.17438 0.81403 0.75172 0.55355 0.84071 0.85481 0.91876 0.15268 0.20194 0.09891 1.17446 0.81405 0.77742 0.28481 0.82257 0.85747 0.85308 -0.05033 -0.02035 0.09630 1.17442 0.81415 0.75580 0.52254 0.83410 0.84844 0.92002 0.16079 0.17633 0.01358 1.17442 0.81413 0.75573 0.52983 0.82731 0.83661 0.93844 0.11450 0.08856 0.14827 1.17442 0.81417 0.75570 0.53723 0.84020 0.84960 0.91139 0.19053 0.16407 0.00227 1.17432 0.81414 0.75014 0.51331 0.91376 0.88366 0.83736 0.13609 0.04680 0.25072 1.17435 0.81412 0.75014 0.55147 0.87550 0.92588 0.82507 0.06990 0.18730 0.21331 1.17438 0.81408 0.75237 0.53426 0.87186 0.92843 0.81385 -0.01654 0.17616 0.16043 1.17439 0.81412 0.75462 0.51242 0.91129 0.88115 0.82167 0.15488 -0.04221 0.19971 1.17448 0.81403 0.74709 0.65158 0.80867 0.85613 0.87488 0.02027 0.00253 0.17241 0.51570 0.27003 0.50892 0.25563 0.50837 0.25621 0.50842 0.27001 0.51575 0.25019 0.51335 0.22685 0.51589 0.25613 0.51573 0.25592 0.51454 0.22427 0.51121 0.23275 0.51557 0.25377 0.51179 0.23668 0.51173 0.23338 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 Cl O C 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 -0.070828 -0.293014 -0.179598 0.457415 -0.710127 -0.435778 -0.361483 0.390515 -0.220186 -0.227789 -0.239577 -0.320294 -0.387044 -0.209282 -0.182055 -0.122065 0.214268 0.235453 0.235416 0.221561 0.234055 0.259796 0.227982 0.228350 0.261196 0.256039 0.230658 0.251532 0.254884 0.00000 -1.24781883e+00 3.07369830e-01 4.32940903e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1716 0.7813 1.1004 3.4468 -107.1135 -99.5450 -94.1713 9.2950 -1.4156 -2.9846 -6.8369 0.7316 6.1053 9.2950 -1.4156 -2.9846 -144.2957 44.2485 12.9409 -47.8998 25.1008 -7.4137 -47.5327 17.4640 11.1749 -12.9915 -5352.4195 -1369.0039 -583.0180 598.3198 196.7729 359.5949 -137.9440 223.3826 -127.0966 -1068.9882 -910.2665 -319.4676 -73.9014 72.1784 136.7046 0 -1075.6549911 7.512E-9 3.573E-5 -5.0830784,0.5439504,4.539128,6.9105817,-1.052458,-2.2190068 C01 [X(C14H13Cl1O1)] -1.2478188 0.3073698 0.4329409 @ 0.000026879 -0.000019810 -0.000004655 0.000045789 0.000082759 -0.000030005 -0.000086192 -0.000023718 0.000049744 0.000031429 -0.000017213 0.000013431 0.000034221 0.000073859 -0.000005225 -0.000010666 0.000009000 -0.000039536 -0.000028704 0.000007080 -0.000002885 -0.000027614 0.000052772 -0.000043307 -0.000002608 0.000005528 -0.000004805 0.000017427 0.000013958 -0.000000597 -0.000002721 0.000001048 -0.000003561 0.000091196 -0.000067937 0.000015179 0.000029306 -0.000118978 0.000022123 -0.000079667 0.000090322 0.000007126 -0.000105746 0.000064082 0.000040348 0.000046384 -0.000052505 -0.000001473 -0.000020887 0.000001349 0.000008670 0.000002731 -0.000024478 0.000010159 0.000002936 -0.000011712 -0.000007875 -0.000002881 -0.000029641 -0.000000964 0.000006939 -0.000005418 0.000017024 0.000014615 0.000000005 -0.000009013 -0.000004078 0.000002654 0.000000415 0.000001978 0.000007651 -0.000012643 0.000007531 -0.000042985 -0.000005753 0.000021707 0.000013338 -0.000012176 -0.000006805 0.000006309 -0.000010093 -0.000021399 -0.000022283 0.000016356 0.000018900 0.000004962 -0.000006008 219.60219999999993 AuxInfo=1/0/N:5,11,9,10,6,7,14,15,12,13,3,4,16,8,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:29ClOCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s4;s2;s6;s7;s9s10;s8;s8;s12;s13;s1s14s15;s3;s5;s5;s5;s6;s7;s9;s10;s12;s13;s11;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000262997 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H13ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.60219999999993 0 1 AuxInfo=1/0/N:5,11,9,10,6,7,14,15,12,13,3,4,16,8,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:29ClOCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s4;s2;s6;s7;s9s10;s8;s8;s12;s13;s1s14s15;s3;s5;s5;s5;s6;s7;s9;s10;s12;s13;s11;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14177.inp" -scrdir="/scratch/" chk=000262997-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000262997 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 35 16 12 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 34.9688527 15.9949146 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 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 3 0 0 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 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| 0.000152 0.000048 0.032665 0.012178 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.271449e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1087.1679368097 194 448 194 61 61 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 29 29 29 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 0 219.60219999999993 AuxInfo=1/0/N:5,11,9,10,6,7,14,15,12,13,3,4,16,8,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:29ClOCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s4;s2;s6;s7;s9s10;s8;s8;s12;s13;s1s14s15;s3;s5;s5;s5;s6;s7;s9;s10;s12;s13;s11;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.034905 0.000000 6.957699 1.486094 0.000000 7.240284 2.502092 1.528210 0.000000 8.300126 2.389726 1.536670 2.544074 0.000000 7.815894 3.749923 2.549785 1.416450 3.433911 0.000000 7.384846 2.927250 2.560661 1.416409 3.322995 2.443897 0.000000 4.634565 1.404863 2.492430 3.173133 3.709727 4.218372 3.526010 0.000000 8.479291 4.912029 3.853461 2.457423 4.647944 1.413372 2.826759 5.278222 0.000000 8.075628 4.312098 3.857488 2.452986 4.566026 2.820352 1.412104 4.736719 2.445551 0.000000 8.601737 5.140840 4.367245 2.839981 5.115827 2.448384 2.451862 5.496628 1.413975 1.414879 0.000000 4.117709 2.503909 2.946385 3.245688 4.415015 3.864216 3.797137 1.417475 4.818243 4.757476 5.205382 0.000000 4.110621 2.379183 3.753276 4.470376 4.725659 5.596175 4.555345 1.417982 6.586506 5.721932 6.642829 2.456543 0.000000 2.797884 3.769708 4.358682 4.572826 5.809534 5.060376 4.971670 2.448192 5.842016 5.757617 6.158649 1.414572 2.827765 0.000000 2.800118 3.687844 4.939086 5.508668 6.046924 6.479046 5.570338 2.451622 7.367186 6.574912 7.411692 2.839159 1.408590 2.457107 0.000000 1.827496 4.207998 5.161427 5.531235 6.482453 6.236206 5.728036 2.807070 7.029208 6.574710 7.183843 2.435623 2.428380 1.405384 1.410262 0.000000 6.762468 2.118657 1.110910 2.171728 2.176916 2.667805 3.436438 2.690250 4.068655 4.606212 4.862574 2.762265 4.007038 4.101068 5.024458 5.041844 0.000000 8.345962 2.616772 2.181785 3.498809 1.103359 4.369272 4.294521 3.865773 5.658622 5.600403 6.181128 4.695011 4.693034 6.013740 6.010501 6.553469 2.501240 0.000000 8.658106 2.637369 2.179333 2.802113 1.103532 3.877262 3.095964 4.029713 4.887255 4.293673 5.061650 4.910628 4.874636 6.282276 6.251444 6.832099 3.094620 1.793494 0.000000 9.098686 3.370683 2.178856 2.790986 1.103901 3.251344 3.715157 4.600114 4.391743 4.746180 5.030454 5.080038 5.726701 6.484928 7.000781 7.304444 2.534944 1.797476 1.789542 0.000000 7.984067 4.076716 2.749736 2.180965 3.550441 1.098151 3.440002 4.505050 2.177398 3.918491 3.441434 4.028183 5.922257 5.191329 6.766655 6.440757 2.438011 4.319573 4.249025 3.202780 0.000000 7.201343 2.603389 2.757577 2.173006 3.353936 3.433900 1.095595 3.263370 3.922258 2.182687 3.446991 3.896233 4.019467 5.019760 5.113842 5.521414 3.769050 4.179317 2.892591 3.999323 4.341252 0.000000 9.102674 5.867698 4.726357 3.448039 5.475236 2.177979 3.922535 6.172589 1.095787 3.440303 2.180277 5.557156 7.510732 6.482615 8.217890 7.751553 4.760021 6.446323 5.806853 5.069322 2.503936 5.018008 0.000000 8.424645 4.961293 4.734305 3.443803 5.354145 3.916123 2.175475 5.336250 3.438946 1.095797 2.179167 5.463850 6.124723 6.346971 6.921702 7.007036 5.564789 6.358273 4.905425 5.611189 5.014251 2.512491 4.346776 0.000000 4.963200 2.802266 2.655833 2.689667 4.174728 2.971053 3.504741 2.194721 3.934478 4.344991 4.531520 1.092461 3.455172 2.165487 3.931149 3.419052 2.300956 4.604093 4.779048 4.626154 3.033836 3.902706 4.580341 5.198549 0.000000 4.982072 2.556385 4.038264 4.872235 4.689222 6.132037 4.832911 2.168872 7.143367 6.059114 7.114677 3.439264 1.093964 3.921552 2.182078 3.429022 4.458191 4.542576 4.665640 5.765373 6.501555 4.102163 8.124909 6.371225 4.351294 0.000000 9.304386 6.205893 5.462848 3.935640 6.172037 3.442198 3.444655 6.502213 2.180912 2.182092 1.095664 6.146281 7.597922 6.983959 8.288295 7.999273 5.937952 7.248862 6.066140 6.032596 4.346912 4.353159 2.513748 2.512247 5.473825 8.079493 0.000000 2.926681 4.673857 5.024701 5.060385 6.522089 5.267896 5.528719 3.441361 5.906979 6.133021 6.312720 2.179352 3.921537 1.093809 3.446023 2.174481 4.634091 6.783276 7.064035 7.072768 5.308272 5.744544 6.388452 6.755984 2.491698 5.015348 7.044441 0.000000 2.930837 4.556551 5.898057 6.504920 6.892181 7.531561 6.463125 3.445453 8.400394 7.450269 8.366037 3.932858 2.177865 3.446106 1.093718 2.180224 6.029796 6.775870 7.015535 7.893799 7.841999 5.893140 9.272098 7.695100 5.024784 2.524367 9.216247 4.346196 0.000000 C14H13ClO 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 0 219.60219999999993 AuxInfo=1/0/N:5,11,9,10,6,7,14,15,12,13,3,4,16,8,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:29ClOCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s4;s2;s6;s7;s9s10;s8;s8;s12;s13;s1s14s15;s3;s5;s5;s5;s6;s7;s9;s10;s12;s13;s11;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8486659 0.2308694 0.2028466 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= 40277 LenC2= 7196 LenP2D= 23830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.34D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1075.40993100671 -1075.49181811522 -0.081887108501 -1075.64783467091 -0.156016555698 -1075.64825049067 -0.000415819759 -1075.65430949833 -0.006059007656 -1075.65482292909 -0.000513430764 -1075.65483688491 -0.000013955819 -1075.65484414334 -0.000007258432 -1075.65506585367 -0.000221710327 -1075.65506608108 -0.000000227410 -1075.65506603083 0.000000050252 -1075.65506629327 -0.000000262441 -1075.65506630897 -0.000000015702 -1075.65506630933 -0.000000000357 -1075.65506630939 -0.000000000058 -1075.65506630938 0.000000000007 -1075.65506631 16 1.071158906305e+03 -4.698945497663e+03 1.464963588238e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614064. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.01D-15 1.11D-09 XBig12= 3.01D+02 1.02D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.01D-15 1.11D-09 XBig12= 6.79D+01 1.49D+00. 87 vectors produced by pass 2 Test12= 9.01D-15 1.11D-09 XBig12= 4.40D-01 1.44D-01. 87 vectors produced by pass 3 Test12= 9.01D-15 1.11D-09 XBig12= 4.82D-04 3.91D-03. 63 vectors produced by pass 4 Test12= 9.01D-15 1.11D-09 XBig12= 9.23D-08 2.96D-05. 6 vectors produced by pass 5 Test12= 9.01D-15 1.11D-09 XBig12= 6.28D-12 2.76D-07. 3 vectors produced by pass 6 Test12= 9.01D-15 1.11D-09 XBig12= 1.29D-15 7.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 420 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.441 -2.277 149.821 -10.736 11.911 128.425 310.351 -4.783 285.132 -29.302 44.274 266.862 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1707.900S Wed Mar 7 01:08:44 2018 -100.69595 -18.79465 -9.97368 -9.97085 -9.95975 -9.92356 -9.92038 -9.92009 -9.91603 -9.91569 -9.91553 -9.91392 -9.91361 -9.91343 -9.91113 -9.89681 -9.17497 -7.00070 -6.98695 -6.98676 -0.97046 -0.80437 -0.78749 -0.75698 -0.72439 -0.69022 -0.68260 -0.67293 -0.64972 -0.58926 -0.56330 -0.55667 -0.54580 -0.52100 -0.49018 -0.46917 -0.43771 -0.43164 -0.42799 -0.40901 -0.40002 -0.39621 -0.38957 -0.38062 -0.37175 -0.35998 -0.35500 -0.34404 -0.33504 -0.33171 -0.32335 -0.31775 -0.31121 -0.29921 -0.28190 -0.26291 -0.25905 -0.23824 -0.23444 -0.22804 -0.19477 -0.05203 -0.04729 -0.04471 -0.03289 -0.00881 0.05211 0.08136 0.08856 0.09256 0.09458 0.09854 0.11281 0.12438 0.13104 0.13848 0.14600 0.14830 0.15207 0.15632 0.15936 0.16739 0.17742 0.18126 0.20004 0.20791 0.21085 0.22257 0.23050 0.23879 0.24864 0.25850 0.26563 0.27429 0.27625 0.28615 0.29537 0.31736 0.32030 0.32689 0.33371 0.33897 0.34471 0.34846 0.35632 0.36245 0.36607 0.36859 0.37810 0.38347 0.39079 0.39893 0.40253 0.40732 0.41215 0.41958 0.42707 0.42872 0.44547 0.44938 0.46095 0.46836 0.47976 0.48846 0.51383 0.52518 0.53100 0.54940 0.56027 0.60808 0.61139 0.61576 0.62089 0.63075 0.63825 0.65296 0.65970 0.68783 0.69314 0.71383 0.73441 0.75107 0.78569 0.82374 0.84683 0.87886 0.88445 0.90453 0.91209 0.93288 0.94364 0.95263 0.97913 1.00092 1.00208 1.02930 1.05048 1.06046 1.07835 1.09378 1.11237 1.11947 1.14195 1.17245 1.18419 1.22367 1.24509 1.28055 1.31214 1.33797 1.36359 1.46899 1.50186 1.82756 5.88171 5.91239 5.91686 8.80693 22.25969 22.31255 22.49962 22.51607 22.54828 22.56461 22.58890 22.61483 22.63311 22.65084 22.67343 22.68829 22.76814 22.77117 41.57928 217.70787 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 Cl O C 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 -0.070864 -0.292888 -0.179522 0.457063 -0.710105 -0.435895 -0.361268 0.390237 -0.220169 -0.227787 -0.239537 -0.320069 -0.387116 -0.209220 -0.182143 -0.122006 0.214280 0.235451 0.235410 0.221560 0.234072 0.259823 0.228003 0.228377 0.261248 0.255979 0.230665 0.251517 0.254900 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O C C C C C C C C C C C C C C -0.070864 -0.292888 0.034758 0.457063 -0.017684 -0.201822 -0.101445 0.390237 0.007834 0.000590 -0.008872 -0.058822 -0.131136 0.042297 0.072758 -0.122006 0.00000 1.32162314e+00 1.29555803e-01 -2.77413648e-01 1.95440562e+02 -2.27651878e+00 1.49820798e+02 -1.07362141e+01 1.19110244e+01 1.28425253e+02 -6.5805 -0.0020 -0.0015 -0.0014 3.8689 6.1316 29.5695 30.8915 50.9725 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 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 29.4197 30.8561 50.8697 87.5255 124.6616 144.7247 200.5615 227.5178 235.6798 257.0898 308.1959 327.5422 333.7313 401.7088 415.6253 437.7620 485.8720 498.3346 552.9870 592.5293 614.4683 627.1085 640.8519 694.5458 706.3647 755.2258 769.4422 781.2163 802.7209 822.3780 857.3754 906.0464 924.1038 929.6138 951.1411 980.5135 988.6513 990.6822 997.9300 999.5394 1025.0253 1063.7645 1071.9107 1078.6656 1107.4071 1121.4266 1173.0006 1173.9129 1184.3451 1210.9126 1214.7911 1289.5981 1294.4283 1311.1540 1339.3092 1370.0804 1385.6713 1389.6142 1403.3159 1440.8973 1460.5716 1470.1909 1471.8541 1483.1768 1584.5249 1594.7943 1601.7805 1613.8142 2961.8124 2996.2124 3100.1374 3103.2050 3108.8807 3127.7160 3138.9918 3150.6102 3157.0660 3160.0368 3165.3728 3176.6483 3181.4158 5.6534 4.2209 3.8859 5.4747 4.9807 4.2111 2.9099 5.4611 1.4205 2.6931 5.3708 5.6874 5.4211 2.8317 3.0016 5.3421 4.4802 2.7580 3.3443 4.9293 6.4503 6.4160 5.8001 3.5198 1.7434 3.5686 1.8249 4.4294 1.2978 1.5313 1.2497 3.5752 1.3912 1.3441 1.3417 1.3927 4.9323 4.0072 2.1785 1.3585 2.1744 1.7504 2.4524 1.7789 1.3808 2.1012 1.0905 1.1537 1.1191 2.4898 2.9774 1.2676 1.6061 1.2683 1.3286 5.9166 4.3270 1.3429 3.8024 2.1366 1.0658 1.3084 1.7404 2.0739 7.3978 6.2067 6.6773 6.0657 1.0848 1.0350 1.0998 1.1011 1.0883 1.0859 1.0911 1.0957 1.0883 1.0888 1.1014 1.0970 1.0967 0.0029 0.0024 0.0059 0.0247 0.0456 0.0520 0.0690 0.1666 0.0465 0.1049 0.3006 0.3595 0.3557 0.2692 0.3055 0.6032 0.6231 0.4035 0.6025 1.0197 1.4349 1.4866 1.4035 1.0004 0.5125 1.1992 0.6366 1.5927 0.4927 0.6102 0.5412 1.7292 0.7000 0.6843 0.7152 0.7889 2.8404 2.3172 1.2782 0.7997 1.3461 1.1670 1.6602 1.2195 0.9977 1.5569 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