Gaussian 09 GINC-KIMIK2132 CBGUSER 000036789 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 185.56609999999995 0 1 AuxInfo=1/0/N:13,12,10,9,5,7,6,11,4,8,1,3,2/CRV:2.3,3.3,4.3,7.3,8.3,10.3/rA:25ClONCCC3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;s2;s4;s5;s3s4;s2s6;s6;s8;s1s9;s10s11;s3;s4;s5;s5;s7;s7;s9;s3;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12186.inp" -scrdir="/scratch/" chk=000036789.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036789 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 35 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 3 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 12 13 13 13 11 4 8 7 13 20 5 7 14 6 15 16 8 9 17 18 10 11 19 12 21 12 22 23 24 25 1.7226 1.4521 1.3713 1.434 1.4649 1.0195 1.5367 1.5199 1.0999 1.4798 1.0936 1.0952 1.3864 1.3828 1.0978 1.0981 1.3814 1.3974 1.0855 1.396 1.0842 1.405 1.0875 1.0943 1.0947 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 7 13 2 2 2 5 5 7 4 4 4 6 6 15 5 5 8 3 3 3 4 4 17 2 2 6 6 6 11 8 8 12 1 1 9 10 10 11 3 3 3 23 23 24 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 8 13 20 20 5 7 14 7 14 14 6 15 16 15 16 16 8 9 9 4 17 18 17 18 18 6 10 10 11 19 19 12 21 21 9 12 12 11 22 22 23 24 25 24 25 25 103.9791 111.7797 110.1641 109.1675 108.8095 108.9079 106.5714 112.5458 109.9206 109.8952 99.1572 111.7264 112.6631 113.2462 109.7378 109.9647 109.4981 129.5576 120.871 111.2901 110.9489 110.9421 108.6405 109.0356 105.802 113.475 124.5426 121.9739 118.1702 120.4453 121.3831 117.7562 121.4532 120.7902 119.7177 119.639 120.6417 120.5822 118.9934 120.424 109.3184 111.3385 111.0788 108.0846 107.6299 109.2722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 4 4 13 13 13 20 20 20 7 7 7 20 20 20 2 2 2 7 7 7 14 14 14 2 2 2 5 5 5 14 14 14 4 4 15 15 16 16 5 5 9 9 5 5 8 8 2 2 6 6 6 6 19 19 8 8 21 21 1 1 9 9 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 4 4 4 8 8 7 7 7 7 7 7 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 5 7 14 6 10 4 17 18 4 17 18 23 24 25 23 24 25 6 15 16 6 15 16 6 15 16 3 17 18 3 17 18 3 17 18 8 9 8 9 8 9 2 10 2 10 11 19 11 19 12 21 12 21 1 12 1 12 11 22 11 22 10 22 10 22 21.6364 144.6492 -96.8464 -12.3844 168.6636 179.5611 -59.3406 57.9644 -58.8797 62.2186 179.5236 -179.2224 61.4304 -60.5977 58.6449 -60.7023 177.2696 -21.9191 -141.5614 94.0577 -142.7204 97.6373 -26.7436 94.4349 -25.2074 -149.5883 179.1 56.66 -58.1998 -60.1551 177.4049 62.5452 62.7038 -59.7362 -174.5959 14.3491 -168.8011 132.86 -50.2902 -103.8466 73.0033 -1.9917 176.9907 -179.1624 -0.18 -176.9812 2.6024 -0.4412 179.1424 179.5021 -0.7135 0.6353 -179.5803 -179.8744 0.5932 0.5461 -178.9863 -0.4725 179.7394 179.7416 -0.0465 -179.6698 0.1153 -0.137 179.6481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 150 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 25 25 25 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= 5671 NPrTT= 28274 LenC2= 5122 LenP2D= 17347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.31D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00329 0.00525 0.00879 0.01626 0.01830 0.02067 0.02094 0.02102 0.02218 0.02245 0.02254 0.02263 0.02289 0.03954 0.04565 0.04730 0.05065 0.05728 0.05811 0.06986 0.07562 0.07827 0.08807 0.09243 0.09260 0.11900 0.12883 0.15239 0.15868 0.15993 0.16014 0.16023 0.16136 0.16237 0.18773 0.20796 0.22302 0.22723 0.23503 0.23935 0.25028 0.25289 0.28011 0.29836 0.31587 0.33703 0.33893 0.34012 0.34165 0.34216 0.34320 0.34353 0.34502 0.35045 0.35278 0.35359 0.35542 0.36879 0.37471 0.40953 0.41585 0.43003 0.44414 0.44966 0.46462 0.47800 0.49013 0.53766 RFO step: Lambda=-6.62584596D-08. 1 2 3 0.00131297 0.00000117 0.00000000 0.00000082 0.00000020 0.00000020 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 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 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 3.45818 2.86256 2.65722 2.78898 2.79082 1.94461 2.94339 2.91277 2.08681 2.87512 2.09031 2.08530 2.67567 2.65515 2.10875 2.09307 2.65545 2.67211 2.06695 2.67927 2.06569 2.66358 2.06693 2.08668 2.10995 2.08892 1.85787 2.00558 1.94713 1.95138 1.85545 1.87625 1.84307 1.97730 1.97229 1.93009 1.79048 1.94794 1.91310 1.93373 1.99936 1.87961 1.89780 2.29119 2.09338 1.91824 1.99232 1.89002 1.89558 1.89770 1.86750 1.97222 2.17170 2.13918 2.05204 2.12471 2.10643 2.05304 2.11640 2.11374 2.06939 2.07303 2.14077 2.08792 2.09833 2.09693 1.91205 1.99589 1.90968 1.88797 1.87741 1.87707 -0.28082 1.84180 -2.38037 0.15856 -2.99738 2.93779 -1.21090 0.86703 -1.10086 1.03364 3.11157 3.12572 1.00329 -1.10326 0.88330 -1.23913 2.93750 0.28963 -1.78149 2.42090 -1.76717 2.44490 0.36410 2.30340 0.23229 -1.84851 3.04342 0.85256 -1.17375 -1.19511 2.89722 0.87091 1.03957 -1.15129 3.10559 -0.20280 2.98346 1.87828 -1.21864 -2.27441 0.91186 0.03420 -3.09336 3.13705 0.00949 3.09034 -0.04655 -0.00243 -3.13932 -3.13400 0.01017 -0.00807 3.13611 3.13763 -0.00570 -0.00861 3.13124 -0.00010 -3.13742 3.13891 0.00160 -3.13629 0.00103 0.00705 -3.13882 0.00004 -0.00003 -0.00006 -0.00006 -0.00003 -0.00003 0.00002 0.00002 -0.00002 -0.00008 0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00004 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00014 -0.00002 -0.00018 -0.00003 -0.00001 -0.00006 0.00015 -0.00011 0.00000 -0.00021 0.00001 0.00007 -0.00003 0.00006 -0.00004 0.00003 0.00006 -0.00001 -0.00001 0.00001 -0.00001 0.00005 -0.00001 -0.00002 -0.00004 0.00001 0.00002 -0.00007 0.00020 0.00017 -0.00003 0.00002 -0.00001 -0.00005 0.00022 -0.00015 -0.00002 0.00023 0.00000 0.00032 0.00012 -0.00060 0.00007 -0.00012 0.00005 0.00011 -0.00007 -0.00001 -0.00003 -0.00005 0.00005 0.00002 0.00000 -0.00002 -0.00004 0.00003 0.00002 0.00000 -0.00003 0.00004 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00002 0.00010 0.00004 -0.00013 0.00007 -0.00013 0.00071 0.00070 0.00070 0.00107 0.00106 0.00107 -0.00019 -0.00018 -0.00018 -0.00057 -0.00056 -0.00055 -0.00021 -0.00068 -0.00008 -0.00019 -0.00066 -0.00006 -0.00012 -0.00059 0.00001 0.00062 0.00066 0.00065 0.00057 0.00062 0.00060 0.00070 0.00074 0.00073 0.00024 0.00024 0.00065 0.00065 0.00020 0.00020 -0.00019 0.00000 -0.00020 -0.00001 0.00007 -0.00013 0.00007 -0.00013 0.00015 0.00014 -0.00006 -0.00007 -0.00012 -0.00006 0.00008 0.00014 0.00007 0.00000 0.00008 0.00002 0.00005 0.00011 -0.00001 0.00005 0.00002 -0.00012 -0.00004 -0.00014 -0.00008 -0.00002 0.00004 0.00014 -0.00002 -0.00010 0.00001 0.00002 0.00000 0.00000 0.00008 -0.00003 0.00001 -0.00006 0.00000 -0.00007 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00001 0.00010 -0.00005 0.00000 -0.00003 0.00012 -0.00003 -0.00014 -0.00003 -0.00004 0.00012 0.00007 0.00007 -0.00021 0.00006 -0.00012 0.00012 0.00007 -0.00004 -0.00003 0.00015 -0.00007 0.00001 0.00012 -0.00012 -0.00011 0.00001 0.00000 -0.00001 0.00001 -0.00006 0.00004 0.00003 -0.00002 -0.00001 0.00002 -0.00004 0.00002 -0.00002 0.00001 0.00002 0.00003 -0.00007 0.00004 -0.00002 0.00000 0.00003 0.00097 0.00097 0.00103 -0.00052 -0.00037 0.00074 0.00097 0.00080 0.00066 0.00089 0.00072 -0.00056 -0.00051 -0.00053 -0.00049 -0.00044 -0.00045 -0.00102 -0.00116 -0.00121 -0.00103 -0.00118 -0.00123 -0.00114 -0.00129 -0.00134 0.00039 0.00029 0.00041 0.00050 0.00039 0.00052 0.00051 0.00041 0.00054 0.00073 0.00066 0.00088 0.00081 0.00100 0.00093 -0.00015 -0.00030 -0.00009 -0.00024 0.00013 0.00027 0.00005 0.00019 0.00010 0.00002 0.00027 0.00018 0.00019 0.00009 0.00005 -0.00005 -0.00012 -0.00008 -0.00003 0.00000 -0.00015 -0.00019 -0.00006 -0.00009 0.00016 -0.00014 -0.00022 -0.00017 -0.00009 -0.00008 0.00019 0.00004 -0.00002 -0.00031 0.00003 0.00009 -0.00003 0.00006 0.00004 0.00000 0.00007 -0.00007 -0.00001 -0.00005 0.00000 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00011 -0.00012 0.00020 0.00014 0.00009 -0.00002 -0.00015 -0.00009 0.00018 -0.00003 0.00004 0.00030 -0.00021 0.00038 0.00001 -0.00048 0.00014 -0.00016 0.00002 0.00026 -0.00014 0.00000 0.00009 -0.00017 -0.00006 0.00002 0.00000 -0.00003 -0.00003 -0.00003 0.00006 0.00002 -0.00005 0.00003 0.00002 -0.00007 0.00005 -0.00003 0.00002 0.00001 0.00004 -0.00011 0.00003 -0.00002 0.00001 0.00005 0.00107 0.00101 0.00090 -0.00046 -0.00050 0.00145 0.00167 0.00151 0.00173 0.00194 0.00178 -0.00076 -0.00069 -0.00070 -0.00106 -0.00099 -0.00101 -0.00123 -0.00184 -0.00129 -0.00122 -0.00184 -0.00129 -0.00126 -0.00187 -0.00132 0.00101 0.00095 0.00106 0.00107 0.00101 0.00112 0.00121 0.00115 0.00127 0.00097 0.00091 0.00153 0.00146 0.00120 0.00113 -0.00034 -0.00030 -0.00029 -0.00024 0.00019 0.00014 0.00012 0.00006 0.00025 0.00016 0.00021 0.00011 0.00007 0.00003 0.00012 0.00009 -0.00005 -0.00008 0.00005 0.00002 -0.00010 -0.00007 -0.00007 -0.00004 3.45834 2.86242 2.65700 2.78881 2.79073 1.94452 2.94358 2.91281 2.08679 2.87481 2.09034 2.08539 2.67565 2.65521 2.10879 2.09307 2.65552 2.67204 2.06694 2.67922 2.06569 2.66362 2.06692 2.08668 2.10994 2.08892 1.85798 2.00546 1.94733 1.95152 1.85555 1.87623 1.84292 1.97722 1.97247 1.93006 1.79053 1.94824 1.91289 1.93411 1.99937 1.87913 1.89794 2.29103 2.09340 1.91850 1.99218 1.89002 1.89567 1.89753 1.86744 1.97224 2.17171 2.13915 2.05201 2.12468 2.10649 2.05306 2.11635 2.11377 2.06941 2.07296 2.14082 2.08789 2.09835 2.09694 1.91209 1.99579 1.90971 1.88796 1.87741 1.87712 -0.27975 1.84281 -2.37947 0.15810 -2.99787 2.93924 -1.20923 0.86854 -1.09913 1.03558 3.11336 3.12497 1.00260 -1.10396 0.88225 -1.24012 2.93650 0.28840 -1.78333 2.41960 -1.76839 2.44306 0.36281 2.30215 0.23041 -1.84983 3.04443 0.85351 -1.17268 -1.19404 2.89822 0.87203 1.04078 -1.15014 3.10685 -0.20183 2.98437 1.87980 -1.21718 -2.27321 0.91299 0.03386 -3.09366 3.13676 0.00925 3.09053 -0.04641 -0.00231 -3.13925 -3.13375 0.01033 -0.00786 3.13621 3.13770 -0.00567 -0.00849 3.13133 -0.00015 -3.13750 3.13896 0.00161 -3.13639 0.00096 0.00698 -3.13886 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000015 0.005732 0.001313 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.481442e-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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 12 13 13 13 11 4 8 7 13 20 5 7 14 6 15 16 8 9 17 18 10 11 19 12 21 12 22 23 24 25 1.83 1.5148 1.4061 1.4759 1.4768 1.029 1.5576 1.5414 1.1043 1.5214 1.1061 1.1035 1.4159 1.405 1.1159 1.1076 1.4052 1.414 1.0938 1.4178 1.0931 1.4095 1.0938 1.1042 1.1165 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 4 7 7 13 2 2 2 5 5 7 4 4 4 6 6 15 5 5 8 3 3 3 4 4 17 2 2 6 6 6 11 8 8 12 1 1 9 10 10 11 3 3 3 23 23 24 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 8 13 20 20 5 7 14 7 14 14 6 15 16 15 16 16 8 9 9 4 17 18 17 18 18 6 10 10 11 19 19 12 21 21 9 12 12 11 22 22 23 24 25 24 25 25 106.448 114.9114 111.5625 111.8059 106.3096 107.5012 105.6003 113.2911 113.004 110.5861 102.5871 111.6088 109.6123 110.7946 114.555 107.6936 108.7359 131.2755 119.9417 109.9072 114.1514 108.29 108.6086 108.7303 107.0001 112.9996 124.4294 122.5657 117.5732 121.7368 120.6895 117.6306 121.2609 121.1083 118.5672 118.7756 122.6571 119.6289 120.2255 120.1451 109.5524 114.3562 109.4166 108.173 107.5674 107.5482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 8 8 8 4 4 13 13 13 20 20 20 7 7 7 20 20 20 2 2 2 7 7 7 14 14 14 2 2 2 5 5 5 14 14 14 4 4 15 15 16 16 5 5 9 9 5 5 8 8 2 2 6 6 6 6 19 19 8 8 21 21 1 1 9 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 4 4 4 8 8 7 7 7 7 7 7 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 5 7 14 6 10 4 17 18 4 17 18 23 24 25 23 24 25 6 15 16 6 15 16 6 15 16 3 17 18 3 17 18 3 17 18 8 9 8 9 8 9 2 10 2 10 11 19 11 19 12 21 12 21 1 12 1 12 11 22 11 22 10 22 10 -16.0899 105.5273 -136.385 9.0846 -171.737 168.3228 -69.3795 49.6773 -63.0745 59.2232 178.2801 179.0908 57.4843 -63.2122 50.6095 -70.997 168.3065 16.5944 -102.0719 138.7072 -101.2515 140.0822 20.8614 131.9753 13.3091 -105.9118 174.3752 48.8481 -67.2507 -68.4746 165.9983 49.8995 59.563 -65.9641 177.9371 -11.6197 170.9399 107.6174 -69.823 -130.3139 52.2457 1.9595 -177.2364 179.7397 0.5438 177.0633 -2.6672 -0.1392 -179.8697 -179.565 0.583 -0.4624 179.6856 179.7729 -0.3266 -0.4936 179.4069 -0.0059 -179.7608 179.8463 0.0914 -179.6959 0.0592 0.4038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 185.56609999999995 AuxInfo=1/0/N:13,12,10,9,5,7,6,11,4,8,1,3,2/CRV:2.3,3.3,4.3,7.3,8.3,10.3/rA:25ClONCCC3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;s2;s4;s5;s3s4;s2s6;s6;s8;s1s9;s10s11;s3;s4;s5;s5;s7;s7;s9;s3;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.841697 0.000000 8.256538 3.694450 0.000000 6.244949 1.452128 2.439109 0.000000 5.291869 2.430856 2.971184 1.536694 0.000000 3.975606 2.305894 4.341212 2.296734 1.479791 0.000000 7.546336 2.418533 1.433983 1.519932 2.542187 3.593658 0.000000 4.476714 1.371308 4.588036 2.225138 2.341222 1.386372 3.484174 0.000000 2.703077 3.599603 5.558640 3.660237 2.590018 1.382788 4.932138 2.408618 0.000000 4.011047 2.436559 5.940289 3.563876 3.661268 2.420410 4.760783 1.381361 2.827409 0.000000 1.722624 4.119497 6.723820 4.595033 3.812550 2.385193 5.908618 2.754165 1.397365 2.432791 0.000000 2.708349 3.671982 6.884052 4.557471 4.226660 2.766286 5.838301 2.377616 2.434706 1.395988 1.404971 0.000000 9.557598 4.818712 1.464900 3.755908 4.320684 5.666861 2.400225 5.824685 6.878484 7.131829 8.025793 8.134747 0.000000 6.593533 2.056604 2.723829 1.099930 2.173264 2.836688 2.158213 2.759438 4.090665 3.977123 4.988739 4.943425 4.084199 0.000000 5.550943 3.303882 3.106153 2.191214 1.093556 2.159404 3.123072 3.184398 2.927940 4.441414 4.246721 4.855954 4.504141 2.359132 0.000000 5.604821 2.999511 2.942516 2.204019 1.095158 2.117489 2.630027 2.960134 3.001847 4.207952 4.229476 4.712532 4.063690 3.055847 1.792503 0.000000 8.242624 2.623079 2.094549 2.140560 3.478161 4.336869 1.097794 3.917723 5.714887 5.050903 6.551699 6.274755 2.663874 2.471423 4.043409 3.683315 0.000000 7.481953 2.641580 2.094688 2.145856 2.796568 3.700593 1.098083 3.572664 4.961334 4.757737 5.879117 5.794576 2.653133 3.059118 3.585908 2.500385 1.751419 0.000000 2.873608 4.453270 5.770693 4.222407 2.882947 2.147503 5.391460 3.392746 1.085550 3.912816 2.170468 3.425759 7.069671 4.612666 2.912318 3.132030 6.285214 5.427001 0.000000 8.500574 3.965735 1.019485 2.642616 3.281805 4.615561 2.025719 4.858810 5.816273 6.198676 6.978789 7.140660 2.041070 2.493379 3.161097 3.534635 2.407408 2.945103 6.014726 0.000000 4.870180 2.732342 6.415828 4.080556 4.493509 3.406262 5.121125 2.155569 3.911553 1.084160 3.419027 2.161867 7.509913 4.437641 5.312974 5.024693 5.193028 5.105449 4.996920 6.662371 0.000000 2.862761 4.570024 7.924779 5.572588 5.312002 3.853742 6.826357 3.363166 3.420062 2.145459 2.168846 1.087456 9.151708 5.922354 5.933685 5.776210 7.186651 6.751458 4.327412 8.176268 2.478145 0.000000 10.152780 5.732740 2.098546 4.535768 4.904504 6.335567 3.339786 6.655582 7.463510 8.000935 8.694459 8.928648 1.094250 4.738565 4.871952 4.632506 3.663503 3.649248 7.518734 2.373061 8.448281 9.973507 0.000000 10.178915 4.996277 2.123986 4.103698 4.976483 6.223876 2.692896 6.164085 7.516565 7.404385 8.575306 8.526527 1.094691 4.306231 5.217680 4.855387 2.488364 3.041058 7.820759 2.415999 7.639141 9.499705 1.771841 0.000000 9.540588 4.989121 2.120798 4.090547 4.500483 5.770970 2.682603 5.927472 6.930170 7.183996 8.042616 8.152169 1.094698 4.659747 4.849071 3.999948 3.045225 2.464961 7.117126 2.957431 7.559658 9.147634 1.766732 1.785431 0.000000 2.2709292 0.2834827 0.2566816 -9.95028 -9.91984 -9.91338 -9.91055 -9.90995 -9.90952 -9.90557 -9.90435 -9.18054 -7.00580 -6.99235 -6.99193 -1.00314 -0.84663 -0.82396 -0.77337 -0.73850 -0.69089 -0.66816 -0.63348 -0.59006 -0.55953 -0.55130 -0.53304 -0.46962 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22.51717 22.56480 22.57721 22.62899 22.64058 22.67792 22.71606 22.80803 31.49327 41.58222 217.79381 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.69928 -18.79234 -13.98792 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6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74380 1.22406 0.97424 1.00997 1.08567 0.92327 1.78791 1.79879 1.80249 0.22797 0.22726 0.22765 0.74083 0.87739 0.91686 0.62825 0.85712 0.96924 1.13231 0.85932 0.94670 0.90462 0.99715 1.15560 1.29603 0.18340 0.33312 0.43169 1.15931 0.83104 0.83725 0.73705 0.96188 1.14776 0.95597 0.13509 0.37920 0.12077 1.17440 0.81392 0.74731 0.54858 0.85964 0.77312 0.93493 0.00759 0.04961 0.15788 1.17418 0.81415 0.72643 0.63223 0.87161 0.90188 0.94541 0.06808 0.13181 0.27193 1.17426 0.81391 0.75392 0.34126 0.92738 0.91529 0.80681 -0.09159 -0.13962 0.22596 1.17426 0.81418 0.73506 0.60802 0.86444 0.87385 0.93168 0.07713 0.14211 0.22711 1.17433 0.81380 0.77524 0.26850 0.82627 0.93501 0.83315 -0.03325 0.04534 0.17439 1.17430 0.81400 0.74644 0.53934 0.91088 0.95055 0.78892 0.01098 0.22390 0.22159 1.17428 0.81410 0.74807 0.52533 0.91199 0.95164 0.79705 0.01134 0.17914 0.24853 1.17433 0.81400 0.74891 0.61185 0.82857 0.92077 0.85841 -0.03190 0.00125 0.25781 1.17435 0.81409 0.75242 0.50445 0.94338 0.90482 0.78032 0.12674 -0.05554 0.23230 1.17424 0.81438 0.73587 0.67343 0.82927 0.94760 0.92358 0.11389 0.21143 0.21045 0.52334 0.25290 0.51388 0.24116 0.51299 0.22758 0.52215 0.26313 0.51700 0.25544 0.51676 0.21638 0.51342 0.23692 0.51592 0.22638 0.51580 0.23176 0.51724 0.25063 0.51962 0.28249 0.51654 0.25183 3.4554 -0.0771 -0.8020 3.5481 -80.2018 -84.0680 -82.9091 4.2552 -2.5720 -0.8759 2.1912 -1.6751 -0.5161 4.2552 -2.5720 -0.8759 138.9764 -30.5054 -6.4086 2.6082 -33.4182 -8.2757 34.4675 -7.0715 -2.0088 0.8816 -4399.0033 -606.9261 -141.8396 191.5286 -28.8336 109.9932 -8.4666 1.4848 -1.5176 -864.6832 -768.1840 -134.5104 -8.9272 -5.0163 37.3200 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185.56609999999995 AuxInfo=1/0/N:13,12,10,9,5,7,6,11,4,8,1,3,2/CRV:2.3,3.3,4.3,7.3,8.3,10.3/rA:25ClONCCC3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;s2;s4;s5;s3s4;s2s6;s6;s8;s1s9;s10s11;s3;s4;s5;s5;s7;s7;s9;s3;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.996142 0.000000 8.078430 3.774934 0.000000 6.477121 1.514799 2.470459 0.000000 5.462225 2.458828 3.096760 1.557576 0.000000 4.096109 2.353263 4.257678 2.402854 1.521449 0.000000 7.193806 2.464702 1.475864 1.541372 2.588521 3.357472 0.000000 4.596344 1.406138 4.520266 2.340524 2.388200 1.415906 3.269356 0.000000 2.796974 3.663370 5.405827 3.790493 2.666338 1.405045 4.611499 2.442303 0.000000 4.122321 2.487194 5.811073 3.701522 3.737373 2.474124 4.473535 1.405202 2.873778 0.000000 1.829989 4.166723 6.505035 4.726857 3.889030 2.410988 5.506934 2.766400 1.414017 2.443938 0.000000 2.796226 3.742113 6.697363 4.716735 4.322539 2.825588 5.475067 2.415102 2.477317 1.417810 1.409503 0.000000 8.860007 4.951096 1.476840 3.817777 4.356085 5.350817 2.489058 5.608953 6.355525 6.782957 7.394730 7.600904 0.000000 7.328092 2.100900 2.730642 1.104291 2.233797 3.262302 2.189126 3.148117 4.632685 4.454055 5.582722 5.534426 4.170055 0.000000 5.781942 3.083882 3.732989 2.217786 1.106145 2.175619 3.452953 3.052628 3.082624 4.330313 4.325422 4.841769 5.079767 2.408201 0.000000 5.764527 3.317139 2.686981 2.190335 1.103493 2.219888 2.602519 3.236534 3.045437 4.529244 4.365887 4.978592 3.740280 2.874094 1.784157 0.000000 7.863610 2.594479 2.184281 2.172277 3.523932 4.113120 1.115902 3.656192 5.403888 4.680880 6.121911 5.846512 2.897538 2.553653 4.328596 3.692632 0.000000 6.571236 2.747729 2.104989 2.167730 2.743811 3.128816 1.107606 3.124128 4.178169 4.171442 4.980952 5.001835 2.656627 3.091771 3.788888 2.585727 1.787391 0.000000 2.924359 4.540844 5.663327 4.371770 2.992057 2.187991 5.125869 3.445847 1.093785 3.967394 2.185077 3.463187 6.547547 5.157198 3.230095 3.077622 6.043567 4.688570 0.000000 8.781440 4.064162 1.029043 2.723827 3.507944 4.809245 2.086484 5.000257 6.036501 6.327836 7.159467 7.305009 2.090223 2.551070 3.899007 3.264258 2.508865 2.980125 6.298922 0.000000 4.988598 2.776660 6.301814 4.207071 4.565909 3.464834 4.876131 2.182594 3.966843 1.093116 3.442334 2.192385 7.235482 4.842713 5.151051 5.390205 4.834303 4.652085 5.060494 6.753228 0.000000 2.914981 4.656620 7.718665 5.744798 5.414976 3.919150 6.450693 3.414841 3.460073 2.183538 2.175193 1.093771 8.569296 6.540129 5.913913 6.061979 6.731525 5.939511 4.354133 8.334991 2.533204 0.000000 9.609739 5.852732 2.119410 4.582796 4.972791 6.115833 3.427977 6.511910 7.072106 7.745217 8.207090 8.521660 1.104224 4.780372 5.539438 4.249659 3.872672 3.680253 7.132284 2.387596 8.244398 9.519219 0.000000 9.491460 5.200448 2.188102 4.279764 5.098955 5.978989 2.812638 5.996068 7.049969 7.069527 7.966239 7.997057 1.116538 4.578486 5.868763 4.634481 2.781377 3.009461 7.364338 2.587454 7.367691 8.904958 1.798617 0.000000 8.294032 5.111441 2.118582 4.093752 4.370789 5.151586 2.775207 5.514003 5.971636 6.591689 6.958859 7.249324 1.105408 4.684570 5.212051 3.625387 3.323725 2.481940 6.105779 2.984639 7.116390 8.183036 1.782714 1.792441 0.000000 1.5739220 0.3018523 0.2751398 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= 154 154 155 155 155 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 28274 LenC2= 5147 LenP2D= 17387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.12D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 155 155 155 155 155 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -977.265226398611 -977.335010604776 -0.069784206165 -977.482213243138 -0.147202638362 -977.482135377947 0.000077865191 -977.490068015006 -0.007932637059 -977.490641574597 -0.000573559591 -977.490663749382 -0.000022174785 -977.490666525006 -0.000002775625 -977.490640531328 0.000025993678 -977.490640814941 -0.000000283614 -977.490640761899 0.000000053042 -977.490640860542 -0.000000098643 -977.490640862329 -0.000000001787 -977.490640862423 -0.000000000093 -977.490640862441 -0.000000000018 -977.490640862438 0.000000000003 -977.490640862 16 9.747181791635e+02 -3.997489837161e+03 1.195912463495e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431098. IVT= 99600 IEndB= 99600 NGot= 4160749568 MDV= 4073483763 LenX= 4073483763 LenY= 4073457078 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.35944887e+00 -3.03466288e-02 -3.15521496e-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 17 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.041730651 0.022525026 0.001685061 0.007824584 -0.018928799 0.004091198 0.007466486 0.020194966 0.002042522 0.037326939 0.015752325 -0.002582590 0.002584832 0.000239553 -0.004033639 -0.011509768 0.013601556 -0.001273793 -0.011578252 -0.019377694 0.002102231 -0.015816893 -0.009830537 0.003736747 -0.002845935 0.009200484 -0.000231323 -0.004352786 -0.013383730 0.001098127 0.024163804 -0.020921747 -0.000480202 -0.011285539 -0.000553511 0.001426809 0.001892026 0.008871925 -0.003703444 0.000777826 0.000361355 -0.007811368 0.003186177 0.004901369 -0.000731376 0.007599793 0.003933582 0.003412890 0.002788941 -0.015629331 -0.000953420 -0.001502786 0.003384630 0.005413793 -0.001813950 0.006206178 -0.000331965 -0.000735944 0.004025654 -0.009960736 0.000458698 -0.006333889 0.000237311 -0.005280816 -0.000780312 0.000286750 0.004734523 0.005008249 -0.000890604 0.009563488 -0.012045624 0.002010358 -0.001914801 -0.000421680 0.005440663 0.041730651 0.010700019 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -977.509718310560 -977.509764616560 -0.000046306000 -977.509763837553 0.000000779007 -977.509668765307 0.000095072246 -977.509668950126 -0.000000184820 -977.509668942462 0.000000007665 -977.509669168494 -0.000000226032 -977.509669177552 -0.000000009057 -977.509669177794 -0.000000000243 -977.509669177880 -0.000000000086 -977.509669177853 0.000000000027 -977.509669178 11 9.736369998603e+02 -3.974725864637e+03 1.185269921647e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431098. IVT= 99600 IEndB= 99600 NGot= 4160749568 MDV= 4073483763 LenX= 4073483763 LenY= 4073457078 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= 13203 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.695119 -18.792153 -13.993660 -9.966809 -9.962291 -9.959659 -9.929173 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74383 1.22403 0.97451 1.01048 1.08609 0.92938 1.78985 1.79822 1.79956 0.22846 0.22773 0.22811 0.75743 0.86490 0.87674 0.72808 0.88235 0.92705 1.13241 0.85927 0.95029 0.92005 1.00074 1.13982 1.26463 0.22256 0.35521 0.43060 1.15934 0.83110 0.83227 0.74080 0.97040 1.15295 0.92299 0.18021 0.40156 0.11500 1.17454 0.81390 0.74985 0.58007 0.81850 0.75293 0.94266 0.03811 0.04273 0.15779 1.17424 0.81417 0.72333 0.66738 0.86501 0.89508 0.92886 0.09489 0.15025 0.23062 1.17434 0.81400 0.75309 0.38756 0.88700 0.89907 0.81869 -0.01598 -0.14974 0.17466 1.17435 0.81422 0.73469 0.62196 0.83638 0.88005 0.91385 0.09139 0.18273 0.15255 1.17443 0.81388 0.77370 0.32317 0.81939 0.91838 0.80751 0.00443 0.02082 0.16061 1.17435 0.81405 0.74782 0.55170 0.87668 0.94727 0.80278 0.05030 0.21767 0.19511 1.17433 0.81415 0.74820 0.53642 0.87942 0.94334 0.80978 0.05355 0.17075 0.21752 1.17448 0.81403 0.74690 0.64114 0.80000 0.90024 0.83603 0.02097 -0.03888 0.20905 1.17439 0.81413 0.75312 0.52171 0.91250 0.89897 0.80086 0.14852 -0.04909 0.21350 1.17429 0.81444 0.73394 0.68133 0.88655 0.93728 0.85019 0.18053 0.21766 0.14423 0.51906 0.24843 0.51078 0.24961 0.50525 0.22452 0.51188 0.26459 0.51331 0.26414 0.51157 0.22220 0.50606 0.23688 0.51104 0.23509 0.51152 0.23387 0.51274 0.26244 0.51089 0.29062 0.51287 0.25738 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 Cl O N C C C C C C C C C C H H H H H H H H H H H H -0.076796 -0.275579 -0.306607 -0.071075 -0.543833 0.257311 -0.402170 0.183675 -0.377728 -0.347463 -0.103945 -0.188598 -0.620459 0.232505 0.239610 0.270225 0.223538 0.222557 0.266228 0.257054 0.253878 0.254612 0.224820 0.198494 0.229746 0.00000 1.54802465e+00 -2.98889824e-02 -2.95677481e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9347 -0.0760 -0.7515 4.0065 -79.6018 -83.7316 -84.3668 4.9891 0.1280 -3.0783 2.9649 -1.1649 -1.8000 4.9891 0.1280 -3.0783 125.8475 -30.4692 -37.4507 -0.1867 -33.6047 -21.0902 29.8972 -6.3528 -5.9515 6.5752 -3854.7255 -624.8237 -448.5408 189.9675 217.3570 113.3355 -96.3932 223.8964 -95.8978 -777.3156 -735.2669 -193.6673 -41.6159 79.5953 41.4575 0 -977.5096692 7.736E-9 3.161E-5 2.2043333,-0.8660598,-1.3382736,3.7092908,0.0951557,-2.2886127 C01 [X(C10H12Cl1N1O1)] 1.5480247 -0.029889 -0.2956775 @ -0.000034767 0.000019991 0.000007403 -0.000028615 0.000044189 0.000012681 0.000004996 -0.000081856 0.000019722 -0.000040507 -0.000041491 -0.000020676 -0.000113984 -0.000039886 0.000023148 0.000095350 -0.000013105 -0.000025354 0.000062641 0.000086374 -0.000008693 0.000060625 -0.000024840 -0.000021027 -0.000045670 0.000014615 0.000002240 -0.000028290 0.000010574 0.000024848 0.000071632 0.000002728 -0.000032025 -0.000006682 -0.000022312 -0.000001599 -0.000027265 0.000001508 -0.000013484 -0.000004855 -0.000033284 0.000019258 0.000013438 0.000027578 -0.000001145 0.000023401 0.000012519 -0.000007690 0.000016818 -0.000006169 0.000019419 -0.000014538 -0.000002695 -0.000009180 0.000005068 -0.000003364 -0.000012282 -0.000022062 0.000028673 0.000020515 0.000005229 -0.000001537 0.000011000 0.000003481 0.000003689 0.000004527 0.000006074 -0.000003173 -0.000003860 -0.000005484 0.000005750 -0.000002316 0.000003966 0.000015526 -0.000005429 185.56609999999995 AuxInfo=1/0/N:13,12,10,9,5,7,6,11,4,8,1,3,2/CRV:2.3,3.3,4.3,7.3,8.3,10.3/rA:25ClONCCC3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;s2;s4;s5;s3s4;s2s6;s6;s8;s1s9;s10s11;s3;s4;s5;s5;s7;s7;s9;s3;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000036789 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 185.56609999999995 0 1 AuxInfo=1/0/N:13,12,10,9,5,7,6,11,4,8,1,3,2/CRV:2.3,3.3,4.3,7.3,8.3,10.3/rA:25ClONCCC3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;s2;s4;s5;s3s4;s2s6;s6;s8;s1s9;s10s11;s3;s4;s5;s5;s7;s7;s9;s3;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13799.inp" -scrdir="/scratch/" chk=000036789-Freq.chk nprocshared=8 mem=31GB #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 000036789 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 35 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 3 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000171 0.000049 0.024449 0.005236 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.256732e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 838.3092757083 162 372 162 52 52 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 25 25 25 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 0 185.56609999999995 AuxInfo=1/0/N:13,12,10,9,5,7,6,11,4,8,1,3,2/CRV:2.3,3.3,4.3,7.3,8.3,10.3/rA:25ClONCCC3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;s2;s4;s5;s3s4;s2s6;s6;s8;s1s9;s10s11;s3;s4;s5;s5;s7;s7;s9;s3;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.996142 0.000000 8.078430 3.774934 0.000000 6.477121 1.514799 2.470460 0.000000 5.462225 2.458828 3.096761 1.557575 0.000000 4.096109 2.353264 4.257679 2.402854 1.521448 0.000000 7.193806 2.464701 1.475865 1.541373 2.588522 3.357473 0.000000 4.596344 1.406138 4.520266 2.340523 2.388199 1.415906 3.269356 0.000000 2.796975 3.663369 5.405827 3.790492 2.666338 1.405044 4.611499 2.442303 0.000000 4.122321 2.487194 5.811074 3.701522 3.737372 2.474124 4.473535 1.405202 2.873777 0.000000 1.829988 4.166723 6.505036 4.726856 3.889030 2.410988 5.506935 2.766400 1.414017 2.443938 0.000000 2.796227 3.742113 6.697363 4.716735 4.322538 2.825588 5.475067 2.415102 2.477316 1.417809 1.409504 0.000000 8.860008 4.951096 1.476840 3.817777 4.356085 5.350818 2.489058 5.608953 6.355525 6.782957 7.394731 7.600904 0.000000 7.328091 2.100899 2.730642 1.104291 2.233797 3.262302 2.189126 3.148117 4.632684 4.454055 5.582722 5.534426 4.170055 0.000000 5.781943 3.083882 3.732989 2.217786 1.106146 2.175620 3.452953 3.052628 3.082625 4.330313 4.325422 4.841770 5.079767 2.408200 0.000000 5.764527 3.317139 2.686982 2.190335 1.103494 2.219888 2.602519 3.236535 3.045437 4.529244 4.365888 4.978592 3.740280 2.874094 1.784158 0.000000 7.863610 2.594478 2.184281 2.172278 3.523932 4.113120 1.115902 3.656192 5.403888 4.680880 6.121911 5.846511 2.897538 2.553653 4.328596 3.692632 0.000000 6.571236 2.747729 2.104990 2.167731 2.743811 3.128817 1.107606 3.124128 4.178169 4.171442 4.980952 5.001835 2.656627 3.091771 3.788888 2.585727 1.787391 0.000000 2.924359 4.540844 5.663328 4.371770 2.992057 2.187991 5.125870 3.445848 1.093786 3.967395 2.185077 3.463188 6.547547 5.157198 3.230096 3.077623 6.043567 4.688570 0.000000 8.781440 4.064161 1.029042 2.723827 3.507944 4.809245 2.086484 5.000257 6.036500 6.327835 7.159468 7.305009 2.090224 2.551070 3.899006 3.264258 2.508865 2.980125 6.298922 0.000000 4.988598 2.776661 6.301815 4.207071 4.565909 3.464834 4.876131 2.182594 3.966843 1.093116 3.442335 2.192384 7.235482 4.842713 5.151051 5.390205 4.834302 4.652085 5.060494 6.753228 0.000000 2.914981 4.656620 7.718665 5.744797 5.414975 3.919149 6.450693 3.414841 3.460073 2.183538 2.175194 1.093771 8.569296 6.540129 5.913913 6.061979 6.731524 5.939511 4.354133 8.334990 2.533203 0.000000 9.609739 5.852732 2.119410 4.582796 4.972792 6.115834 3.427977 6.511909 7.072106 7.745217 8.207091 8.521660 1.104224 4.780371 5.539438 4.249659 3.872672 3.680253 7.132285 2.387596 8.244398 9.519219 0.000000 9.491460 5.200447 2.188102 4.279764 5.098955 5.978989 2.812637 5.996067 7.049969 7.069527 7.966239 7.997057 1.116537 4.578485 5.868762 4.634480 2.781377 3.009461 7.364337 2.587454 7.367690 8.904958 1.798616 0.000000 8.294032 5.111441 2.118582 4.093753 4.370790 5.151586 2.775207 5.514003 5.971636 6.591688 6.958859 7.249325 1.105408 4.684570 5.212051 3.625387 3.323725 2.481940 6.105779 2.984639 7.116390 8.183036 1.782714 1.792440 0.000000 C10H12ClNO 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 0 185.56609999999995 AuxInfo=1/0/N:13,12,10,9,5,7,6,11,4,8,1,3,2/CRV:2.3,3.3,4.3,7.3,8.3,10.3/rA:25ClONCCC3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;s2;s4;s5;s3s4;s2s6;s6;s8;s1s9;s10s11;s3;s4;s5;s5;s7;s7;s9;s3;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.5739222 0.3018523 0.2751398 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= 5671 NPrTT= 28274 LenC2= 5147 LenP2D= 17387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.12D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 155 155 155 155 155 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -977.312586165310 -977.370196894256 -0.057610728946 -977.502345816993 -0.132148922736 -977.502793099497 -0.000447282504 -977.509205416515 -0.006412317018 -977.509756779639 -0.000551363124 -977.509782688326 -0.000025908687 -977.509786328206 -0.000003639880 -977.509695831283 0.000090496923 -977.509695945366 -0.000000114082 -977.509695945534 -0.000000000168 -977.509696128599 -0.000000183065 -977.509696134008 -0.000000005409 -977.509696134209 -0.000000000201 -977.509696134239 -0.000000000030 -977.509696134271 -0.000000000032 -977.509696134 16 9.736369546679e+02 -3.974725824106e+03 1.185269897596e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431366. IVT= 99868 IEndB= 99868 NGot= 4160749568 MDV= 4073483495 LenX= 4073483495 LenY= 4073456810 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 4160749152 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338980. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.33D-15 1.28D-09 XBig12= 2.76D+02 9.18D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.33D-15 1.28D-09 XBig12= 6.90D+01 1.57D+00. 75 vectors produced by pass 2 Test12= 7.33D-15 1.28D-09 XBig12= 4.80D-01 1.53D-01. 75 vectors produced by pass 3 Test12= 7.33D-15 1.28D-09 XBig12= 4.73D-04 3.19D-03. 50 vectors produced by pass 4 Test12= 7.33D-15 1.28D-09 XBig12= 7.94D-08 2.20D-05. 5 vectors produced by pass 5 Test12= 7.33D-15 1.28D-09 XBig12= 3.48D-12 2.44D-07. 2 vectors produced by pass 6 Test12= 7.33D-15 1.28D-09 XBig12= 9.75D-16 5.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 357 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.444 7.590 114.021 13.844 -12.264 83.478 283.353 29.864 226.056 38.458 -36.443 140.469 (Enter /mnt/data/applications/G09/g09/l716.exe) PT731.500S Thu May 4 20:51:10 2017 -100.69512 -18.79215 -13.99366 -9.96681 -9.96230 -9.95967 -9.92917 -9.92278 -9.92011 -9.91989 -9.91895 -9.91485 -9.91342 -9.17414 -6.99987 -6.98611 -6.98595 -0.97304 -0.83066 -0.80359 -0.75623 -0.72951 -0.68689 -0.66527 -0.63313 -0.58788 -0.56079 -0.54478 -0.52916 -0.46084 -0.45427 -0.44444 -0.43447 -0.41887 -0.40382 -0.39170 -0.37920 -0.37510 -0.36232 -0.35125 -0.34283 -0.33828 -0.33383 -0.32495 -0.31655 -0.30425 -0.29173 -0.26220 -0.25385 -0.23239 -0.18760 -0.17946 -0.04788 -0.03027 -0.01015 0.03391 0.06560 0.08644 0.09210 0.09591 0.10380 0.11650 0.12255 0.12833 0.13695 0.14976 0.15405 0.16423 0.16867 0.17395 0.17999 0.18336 0.19380 0.21200 0.21666 0.23190 0.24432 0.24914 0.25470 0.26889 0.27126 0.28260 0.30321 0.31285 0.32402 0.33401 0.33725 0.34724 0.35479 0.36350 0.36823 0.37586 0.39006 0.39617 0.40494 0.41153 0.41286 0.42413 0.43706 0.44382 0.46322 0.48971 0.50507 0.51714 0.52344 0.54370 0.57491 0.58971 0.61297 0.62306 0.64081 0.66111 0.69890 0.70462 0.72721 0.76054 0.78318 0.79342 0.82100 0.82990 0.87651 0.90091 0.92772 0.94176 0.95906 0.96552 0.98297 0.99079 1.00889 1.02385 1.05929 1.06673 1.07145 1.11144 1.12702 1.14258 1.16945 1.18397 1.19665 1.27716 1.30864 1.39713 1.41465 1.48873 1.79155 5.88359 5.91487 5.91746 8.81505 22.27763 22.49031 22.50397 22.54910 22.57182 22.62035 22.62470 22.65979 22.69273 22.77536 31.47949 41.56568 217.71736 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 Cl O N C C C C C C C C C C H H H H H H H H H H H H -0.076756 -0.275473 -0.306575 -0.071041 -0.543805 0.257441 -0.402254 0.183364 -0.377716 -0.347353 -0.104091 -0.188563 -0.620466 0.232517 0.239604 0.270228 0.223562 0.222594 0.266204 0.257047 0.253871 0.254603 0.224816 0.198503 0.229741 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O N C C C C C C C C C C -0.076756 -0.275473 -0.049528 0.161476 -0.033974 0.257441 0.043902 0.183364 -0.111512 -0.093482 -0.104091 0.066040 0.032594 0.00000 1.57141273e+00 -3.13976007e-02 1.15538798e-01 1.76443779e+02 7.59030108e+00 1.14021328e+02 1.38439057e+01 -1.22636069e+01 8.34775587e+01 -7.8964 -5.0358 -2.9952 0.0010 0.0013 0.0020 28.6531 78.9021 92.9393 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 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 28.0035 78.8913 92.9367 103.9409 156.6771 198.0336 212.5891 239.9464 285.2094 323.4924 346.4504 384.1851 418.0236 426.0324 459.1781 537.3832 581.0925 648.3561 673.9679 700.7248 706.7786 776.8605 808.8160 849.2503 863.3140 872.7434 902.2486 925.7681 933.4463 965.7523 1037.5694 1055.6780 1071.7429 1093.4384 1103.5308 1118.7196 1152.5152 1162.9993 1197.0411 1216.5118 1232.2411 1243.8086 1273.6001 1289.0034 1327.6063 1363.5584 1380.1889 1416.6493 1437.0242 1451.2132 1457.2096 1468.6213 1471.4051 1484.3244 1495.2222 1595.7315 1613.1001 2889.4439 2903.6542 2998.4227 3014.7399 3021.6784 3048.3779 3067.2102 3080.2539 3161.0638 3163.5057 3181.0796 3443.0592 4.4217 3.0866 2.2795 3.3398 4.3669 2.4293 4.5601 1.5570 5.0084 4.2973 3.8722 6.7016 2.9192 3.7288 2.5076 3.6317 6.2429 7.7374 1.3964 4.0755 4.2357 6.0454 1.4026 3.5721 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