Gaussian 09 GINC-KIMIK2020 CBGUSER 000257291 EM64L-G09RevD.01 16-Feb-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 237.5562999999999 0 1 AuxInfo=1/0/N:13,10,16,15,11,12,14,9,1,7,8,6,5,2,3,4/E:(5,6)(10,11)(14,15)/CRV:4.3,5.3,6.3,7.3,13.1,14.1,15.1,16.1/rA:26ClO1O1O1O1NNNCCC3C3CC3C3CHHHHHHHHHH/rB:;;;;;;;s6;s9;s2s7s9;s3s8s9;s10;s4s7s8;s5s6;s1s15;s10;s10;s6;s13;s13;s13;s7;s8;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22337.inp" -scrdir="/scratch/" chk=000257291.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 000257291 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 35 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 15 16 16 16 11 12 14 15 9 15 19 11 14 23 12 14 24 10 11 12 13 17 18 20 21 22 16 25 26 1.7689 1.2078 1.2083 1.2094 1.2176 1.4742 1.4001 1.0212 1.418 1.4209 1.0356 1.4142 1.4229 1.0352 1.5523 1.5515 1.5564 1.5211 1.1146 1.1113 1.0962 1.1035 1.0981 1.5141 1.1122 1.1156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 15 11 11 14 12 12 14 6 6 6 10 10 11 9 9 9 13 13 17 2 2 7 3 3 8 10 10 10 20 20 21 4 4 7 5 5 6 1 1 1 15 15 25 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 15 19 19 14 23 23 14 24 24 10 11 12 11 12 12 13 17 18 17 18 18 7 9 9 8 9 9 20 21 22 21 22 22 7 8 8 6 16 16 15 25 26 25 26 26 121.3095 116.0534 122.4204 126.4877 117.0594 116.0095 126.2458 117.2926 116.0849 111.532 108.3251 107.1888 108.6136 105.8767 115.3411 114.2453 108.706 108.4825 109.6784 109.777 105.5839 118.4295 123.9632 117.5624 119.0525 123.0188 117.8484 112.6896 112.2802 110.8701 106.8119 106.9395 106.9022 122.2103 121.9452 115.8021 120.8918 122.5772 116.4602 112.0927 109.1917 108.6503 110.5622 109.1721 107.0229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 19 19 19 9 9 19 19 14 14 23 23 11 11 23 23 14 14 24 24 12 12 24 24 6 6 6 11 11 11 12 12 12 6 6 10 10 12 12 6 6 10 10 11 11 9 9 9 17 17 17 18 18 18 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 9 9 9 9 9 9 15 15 15 15 11 11 11 11 14 14 14 14 12 12 12 12 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 10 11 12 10 11 12 5 16 5 16 2 9 2 9 4 8 4 8 3 9 3 9 4 7 4 7 13 17 18 13 17 18 13 17 18 2 7 2 7 2 7 3 8 3 8 3 8 20 21 22 20 21 22 20 21 22 1 25 26 1 25 26 178.4951 -62.0235 63.0343 -6.7286 112.7528 -122.1894 -2.0153 -179.0326 -176.4549 6.5278 174.6553 -7.6833 2.6407 -179.6979 -176.1864 6.1384 -4.0986 178.2262 -176.7161 6.4424 -4.0701 179.0884 176.8597 -5.4583 4.1358 -178.1822 55.4151 -67.4325 178.2222 -63.8952 173.2573 58.9119 171.6793 48.8318 -65.5136 -54.6999 127.7798 66.6 -110.9203 -174.7861 7.6935 55.4234 -127.8696 -63.7463 112.9607 176.13 -7.163 -72.4149 48.255 167.7582 49.903 170.5729 -69.9239 165.484 -73.846 45.6572 140.9817 -96.9327 20.5487 -42.0558 80.0298 -162.4888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 156 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 26 26 26 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= 7260 NPrTT= 36950 LenC2= 6645 LenP2D= 22242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.38D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00293 0.00347 0.00501 0.00600 0.00979 0.01150 0.01401 0.01457 0.01465 0.01544 0.01603 0.03217 0.03413 0.03691 0.04458 0.04814 0.05368 0.05684 0.05729 0.06771 0.06863 0.07018 0.08295 0.09017 0.12449 0.14436 0.14880 0.15678 0.15857 0.15887 0.16008 0.16055 0.16082 0.16206 0.18089 0.19600 0.21701 0.22894 0.22995 0.23341 0.23584 0.24942 0.25077 0.25205 0.25482 0.26810 0.27269 0.27378 0.29890 0.31168 0.31364 0.32086 0.32152 0.32367 0.32479 0.33426 0.33896 0.34132 0.37065 0.39510 0.40021 0.40986 0.41972 0.42229 0.42672 0.44157 0.45284 0.81263 0.95660 1.00001 1.01004 RFO step: Lambda=-3.70090018D-07. 1 2 3 0.00173329 0.00000223 0.00000000 0.00000169 0.00000049 0.00000049 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 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 3.57358 2.37036 2.36861 2.37114 2.40562 2.76008 2.58448 1.93176 2.65300 2.65808 1.93795 2.64923 2.65669 1.93773 2.97341 2.93573 2.94454 2.91551 2.09169 2.09063 2.08837 2.08293 2.08722 2.87648 2.07799 2.07802 2.07424 2.11189 2.09693 2.22624 2.03588 2.01108 2.22718 2.03808 2.01312 1.91947 1.90496 1.89903 1.90513 1.84976 1.98457 2.01410 1.85750 1.87950 1.92813 1.91307 1.86496 2.11090 2.14398 2.02481 2.11669 2.13275 2.02919 1.96429 1.95607 1.90314 1.87587 1.86838 1.89285 2.14173 2.14215 1.99929 2.13143 2.06981 2.08194 1.99959 1.85384 1.85342 1.91534 1.91408 1.92578 3.09610 -1.09753 1.07714 -0.06208 2.02748 -2.08104 -0.00685 3.13741 -3.13201 0.01226 2.96501 -0.26376 -0.01702 3.03739 -3.07494 0.06325 -0.09098 3.04721 -3.03498 0.20692 -0.00423 -3.04552 3.10604 -0.03216 0.07395 -3.06425 0.99575 -1.14985 3.13866 -1.09369 3.04389 1.04921 3.04559 0.89998 -1.09469 -0.70606 2.52453 1.39233 -1.66027 -2.82974 0.40085 0.73949 -2.50342 -1.32397 1.71631 2.86646 -0.37644 -1.14812 0.96871 3.06460 0.95954 3.07637 -1.11092 3.01011 -1.15625 0.93964 3.13600 -1.06394 1.05421 -0.00817 2.07508 -2.08996 -0.00001 -0.00015 -0.00002 -0.00016 -0.00005 -0.00005 0.00004 -0.00001 0.00015 0.00001 -0.00002 0.00004 0.00009 -0.00002 -0.00005 -0.00001 0.00006 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00018 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00004 0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00005 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00002 -0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00007 0.00000 -0.00006 -0.00009 0.00005 0.00004 -0.00001 0.00004 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00004 0.00003 0.00002 0.00001 0.00010 -0.00006 -0.00007 -0.00005 -0.00003 -0.00002 0.00002 0.00000 0.00005 0.00004 0.00000 0.00008 0.00001 0.00000 -0.00002 0.00004 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00006 0.00001 0.00000 0.00001 0.00001 -0.00004 -0.00001 0.00001 -0.00001 0.00004 -0.00002 -0.00002 -0.00001 0.00003 0.00003 -0.00003 -0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00006 0.00005 0.00000 0.00002 0.00002 -0.00004 0.00000 0.00009 -0.00007 -0.00002 0.00005 0.00003 0.00000 -0.00001 -0.00005 0.00000 0.00002 -0.00001 0.00001 -0.00004 0.00002 0.00000 -0.00004 -0.00002 0.00003 0.00005 -0.00003 -0.00016 -0.00019 -0.00013 -0.00073 -0.00076 -0.00070 -0.00002 -0.00014 0.00054 0.00042 -0.00007 -0.00009 0.00000 -0.00003 0.00013 -0.00005 0.00007 -0.00012 0.00026 0.00003 0.00015 -0.00008 -0.00010 0.00008 0.00001 0.00020 -0.00041 -0.00033 -0.00034 -0.00042 -0.00034 -0.00035 -0.00039 -0.00032 -0.00032 0.00026 0.00028 0.00025 0.00027 0.00019 0.00021 -0.00047 -0.00024 -0.00046 -0.00023 -0.00041 -0.00018 -0.00010 -0.00008 -0.00009 -0.00014 -0.00012 -0.00013 -0.00015 -0.00013 -0.00014 -0.00035 -0.00038 -0.00037 -0.00024 -0.00027 -0.00025 -0.00049 -0.00001 0.00016 -0.00010 -0.00008 -0.00002 0.00018 -0.00005 0.00036 -0.00002 -0.00008 -0.00008 0.00026 -0.00009 -0.00023 -0.00013 0.00025 0.00000 -0.00001 -0.00002 0.00000 0.00008 -0.00004 -0.00041 0.00003 -0.00001 0.00002 -0.00029 0.00029 0.00024 -0.00010 -0.00009 -0.00005 0.00028 -0.00021 -0.00008 -0.00012 0.00001 -0.00025 0.00015 0.00029 -0.00018 0.00026 -0.00004 0.00008 -0.00005 -0.00006 -0.00012 0.00013 -0.00010 0.00013 -0.00023 0.00027 0.00001 -0.00001 0.00020 -0.00017 0.00015 -0.00017 0.00014 -0.00008 -0.00006 0.00018 0.00014 -0.00031 -0.00020 0.00033 0.00057 -0.00030 -0.00008 -0.00030 0.00132 0.00089 0.00118 0.00243 0.00201 0.00230 0.00239 -0.00104 0.00129 -0.00214 0.00143 0.00031 0.00101 -0.00010 -0.00051 0.00042 -0.00010 0.00082 0.00057 -0.00129 0.00085 -0.00101 0.00106 0.00013 0.00076 -0.00017 0.00289 0.00272 0.00268 0.00324 0.00307 0.00303 0.00295 0.00277 0.00273 -0.00246 -0.00131 -0.00278 -0.00163 -0.00258 -0.00143 -0.00017 0.00173 -0.00016 0.00174 -0.00012 0.00178 0.00084 0.00062 0.00053 0.00111 0.00089 0.00080 0.00106 0.00083 0.00074 -0.00389 -0.00382 -0.00442 -0.00058 -0.00051 -0.00111 -0.00039 -0.00007 0.00008 -0.00014 -0.00011 -0.00003 0.00021 -0.00005 0.00041 0.00002 -0.00008 -0.00001 0.00027 -0.00009 -0.00024 -0.00010 0.00026 -0.00001 -0.00002 -0.00002 0.00001 0.00009 -0.00004 -0.00047 0.00004 -0.00001 0.00003 -0.00028 0.00026 0.00024 -0.00009 -0.00010 -0.00001 0.00026 -0.00023 -0.00009 -0.00009 0.00004 -0.00028 0.00011 0.00031 -0.00018 0.00026 -0.00003 0.00002 0.00000 -0.00006 -0.00010 0.00014 -0.00014 0.00013 -0.00014 0.00020 -0.00001 0.00004 0.00023 -0.00018 0.00014 -0.00022 0.00014 -0.00007 -0.00007 0.00020 0.00010 -0.00029 -0.00020 0.00029 0.00054 -0.00027 -0.00002 -0.00032 0.00116 0.00070 0.00105 0.00170 0.00125 0.00160 0.00237 -0.00118 0.00183 -0.00171 0.00135 0.00022 0.00101 -0.00013 -0.00038 0.00037 -0.00004 0.00071 0.00083 -0.00126 0.00100 -0.00109 0.00096 0.00022 0.00077 0.00002 0.00249 0.00239 0.00234 0.00282 0.00273 0.00268 0.00255 0.00245 0.00241 -0.00220 -0.00103 -0.00253 -0.00136 -0.00239 -0.00122 -0.00065 0.00148 -0.00062 0.00151 -0.00053 0.00160 0.00075 0.00054 0.00044 0.00097 0.00077 0.00066 0.00091 0.00070 0.00060 -0.00424 -0.00420 -0.00479 -0.00082 -0.00078 -0.00137 3.57319 2.37029 2.36869 2.37100 2.40551 2.76005 2.58469 1.93171 2.65341 2.65810 1.93787 2.64922 2.65696 1.93764 2.97317 2.93563 2.94481 2.91550 2.09168 2.09061 2.08838 2.08303 2.08719 2.87601 2.07803 2.07801 2.07427 2.11162 2.09718 2.22648 2.03579 2.01099 2.22717 2.03834 2.01289 1.91938 1.90487 1.89907 1.90485 1.84987 1.98487 2.01392 1.85776 1.87948 1.92815 1.91308 1.86490 2.11080 2.14412 2.02468 2.11682 2.13261 2.02938 1.96427 1.95611 1.90336 1.87570 1.86852 1.89263 2.14187 2.14209 1.99922 2.13163 2.06991 2.08164 1.99939 1.85413 1.85397 1.91507 1.91406 1.92545 3.09726 -1.09683 1.07819 -0.06037 2.02872 -2.07944 -0.00448 3.13624 -3.13017 0.01054 2.96636 -0.26354 -0.01601 3.03727 -3.07532 0.06362 -0.09102 3.04792 -3.03414 0.20566 -0.00323 -3.04661 3.10700 -0.03194 0.07472 -3.06422 0.99824 -1.14747 3.14100 -1.09087 3.04661 1.05189 3.04814 0.90243 -1.09228 -0.70826 2.52350 1.38979 -1.66163 -2.83214 0.39963 0.73884 -2.50193 -1.32460 1.71782 2.86594 -0.37484 -1.14737 0.96925 3.06504 0.96052 3.07714 -1.11026 3.01102 -1.15554 0.94024 3.13176 -1.06814 1.04942 -0.00899 2.07430 -2.09133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000037 0.007993 0.001733 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.086612e-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 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 15 16 16 16 11 12 14 15 9 15 19 11 14 23 12 14 24 10 11 12 13 17 18 20 21 22 16 25 26 1.8911 1.2543 1.2534 1.2548 1.273 1.4606 1.3676 1.0222 1.4039 1.4066 1.0255 1.4019 1.4059 1.0254 1.5735 1.5535 1.5582 1.5428 1.1069 1.1063 1.1051 1.1022 1.1045 1.5222 1.0996 1.0996 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0002|-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 9 9 15 11 11 14 12 12 14 6 6 6 10 10 11 9 9 9 13 13 17 2 2 7 3 3 8 10 10 10 20 20 21 4 4 7 5 5 6 1 1 1 15 15 25 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 15 19 19 14 23 23 14 24 24 10 11 12 11 12 12 13 17 18 17 18 18 7 9 9 8 9 9 20 21 22 21 22 22 7 8 8 6 16 16 15 25 26 25 26 26 118.8455 121.0027 120.145 127.5543 116.6476 115.2266 127.6081 116.7732 115.3432 109.9773 109.146 108.8062 109.1559 105.9835 113.7072 115.3996 106.4271 107.6876 110.4737 109.611 106.8543 120.9458 122.841 116.0133 121.2773 122.1977 116.2637 112.5453 112.0746 109.0418 107.4795 107.0504 108.4523 122.7123 122.7364 114.551 122.1222 118.5914 119.2862 114.5679 106.2175 106.1934 109.7411 109.6687 110.3389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 19 19 19 9 9 19 19 14 14 23 23 11 11 23 23 14 14 24 24 12 12 24 24 6 6 6 11 11 11 12 12 12 6 6 10 10 12 12 6 6 10 10 11 11 9 9 9 17 17 17 18 18 18 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 9 9 9 9 9 9 15 15 15 15 11 11 11 11 14 14 14 14 12 12 12 12 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 10 11 12 10 11 12 5 16 5 16 2 9 2 9 4 8 4 8 3 9 3 9 4 7 4 7 13 17 18 13 17 18 13 17 18 2 7 2 7 2 7 3 8 3 8 3 8 20 21 22 20 21 22 20 21 22 1 25 26 1 25 177.3934 -62.8841 61.7155 -3.5567 116.1658 -119.2346 -0.3925 179.7605 -179.4508 0.7022 169.8825 -15.1125 -0.9751 174.0299 -176.1812 3.6242 -5.213 174.5924 -173.8913 11.8558 -0.2426 -174.4955 177.963 -1.8424 4.237 -175.5684 57.0525 -65.8817 179.8319 -62.664 174.4018 60.1154 174.4994 51.5652 -62.7213 -40.4542 144.6449 79.7745 -95.1264 -162.1324 22.9667 42.3695 -143.4352 -75.858 98.3373 164.2363 -21.5684 -65.7824 55.5031 175.5887 54.9777 176.2632 -63.6512 172.4665 -66.248 53.8376 179.6794 -60.9593 60.4016 -0.4681 118.8932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 237.5562999999999 AuxInfo=1/0/N:13,10,16,15,11,12,14,9,1,7,8,6,5,2,3,4/E:(5,6)(10,11)(14,15)/CRV:4.3,5.3,6.3,7.3,13.1,14.1,15.1,16.1/rA:26ClO1O1O1O1NNNCCC3C3CC3C3CHHHHHHHHHH/rB:;;;;;;;s6;s9;s2s7s9;s3s8s9;s10;s4s7s8;s5s6;s1s15;s10;s10;s6;s13;s13;s13;s7;s8;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.673016 0.000000 5.620053 4.826779 0.000000 7.817425 4.560294 4.565042 0.000000 3.793370 3.585420 3.550388 4.368520 0.000000 3.010815 2.928549 2.900871 5.248973 2.278932 0.000000 6.038223 2.258368 4.088745 2.305091 3.331050 3.581684 0.000000 6.422791 4.093473 2.262583 2.303988 3.296614 3.570055 2.409075 0.000000 4.419093 2.441263 2.435491 4.203970 2.799856 1.474157 2.540393 2.545296 0.000000 5.127932 3.066772 2.980642 5.158091 4.320970 2.502538 3.517338 3.496846 1.552346 0.000000 4.864263 1.207841 3.756965 3.624256 2.965734 2.453245 1.417963 2.889767 1.551480 2.520781 0.000000 5.382791 3.762267 1.208254 3.618726 2.933015 2.439573 2.883148 1.414176 1.556380 2.480726 2.626102 0.000000 4.847352 3.009084 4.378848 6.288464 5.044938 3.005412 4.310732 4.875795 2.581235 1.521093 3.071057 3.879133 0.000000 6.745256 3.592110 3.595959 1.209388 3.493400 4.076663 1.420884 1.422918 2.994593 4.004444 2.534893 2.530629 5.145491 0.000000 2.726923 3.471609 3.460147 5.251983 1.217639 1.400110 3.850756 3.835987 2.505712 3.827627 3.029976 3.018810 4.340607 4.220326 0.000000 1.768853 4.619146 4.569909 6.703531 2.400138 2.478334 5.315831 5.284051 3.861103 4.962686 4.417950 4.386599 5.207846 5.713639 1.514140 0.000000 5.332416 4.112634 2.604978 5.755382 4.713568 2.808999 4.396246 3.794824 2.182179 1.114591 3.484755 2.594195 2.167453 4.621398 4.124394 5.107368 0.000000 6.171308 3.345726 3.333294 4.770591 4.936000 3.444104 3.354963 3.370375 2.176814 1.111293 2.726101 2.734011 2.166244 3.737943 4.661022 5.921637 1.772795 0.000000 2.650534 3.364838 3.437115 6.187690 3.201911 1.021229 4.412341 4.442694 2.130367 2.551026 3.141101 3.191057 2.644889 4.994880 2.129874 2.671149 2.692173 3.633499 0.000000 4.104362 3.519937 4.591461 7.008258 5.052825 2.847574 5.007912 5.435104 2.970675 2.191287 3.657077 4.268092 1.096195 5.823247 4.135675 4.705804 2.477094 3.089716 2.147775 0.000000 4.828223 2.240422 4.975443 6.100010 4.965313 3.215360 3.933867 5.044511 2.786030 2.191822 2.687042 4.248825 1.103461 5.012592 4.369450 5.268163 3.101056 2.627440 3.013760 1.766063 0.000000 5.812665 3.873775 5.058194 6.948845 6.109022 4.062724 5.073150 5.586857 3.520781 2.170160 3.965586 4.650512 1.098084 5.861854 5.420751 6.261952 2.578389 2.425440 3.646908 1.763197 1.768612 0.000000 6.568569 2.468471 5.120529 2.522300 3.966210 4.402668 1.035556 3.333520 3.474920 4.361550 2.102134 3.916260 4.942224 2.093267 4.554827 5.940439 5.317421 4.134216 5.196192 5.664979 4.370750 5.653356 0.000000 7.171107 5.123903 2.480332 2.520832 3.915320 4.385591 3.333357 1.035209 3.480608 4.332639 3.922266 2.100978 5.779427 2.095645 4.532404 5.890331 4.444070 4.155758 5.240065 6.309027 6.029112 6.436684 4.167490 0.000000 2.378923 5.484745 4.427652 7.179660 2.991781 2.932150 5.993812 5.530228 4.292127 5.280672 5.133306 4.541397 5.653456 6.193942 2.170843 1.112202 5.190521 6.262120 3.011418 5.082743 5.906294 6.649114 6.721115 5.993402 0.000000 2.373902 5.091081 5.350173 6.902946 2.563249 3.387072 5.665398 5.769061 4.645265 5.885068 4.946244 5.086423 6.139805 6.040578 2.155586 1.115568 6.113820 6.778339 3.711063 5.694594 6.068434 7.216547 6.162041 6.325383 1.791074 0.000000 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-0.00128 -0.00770 0.00558 -0.00332 0.00278 0.00460 -0.01805 -0.01327 -0.03398 0.00320 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 0.74382 1.22405 0.97376 1.01200 1.08481 0.91963 1.79801 1.78952 1.80108 0.22769 0.22817 0.22737 0.86285 0.75794 0.90340 0.86923 0.65979 0.90373 1.13244 0.85919 0.97306 0.84015 1.14874 1.09174 1.17177 0.35495 0.33409 0.27285 1.13244 0.85919 0.97378 0.83685 1.17351 1.15781 1.07947 0.38455 0.39125 0.18641 1.13245 0.85923 0.97494 0.82773 1.05287 1.07109 1.28787 0.27908 0.29793 0.40540 1.13243 0.85922 0.97004 0.85523 1.22728 1.15290 1.03188 0.34332 0.29582 0.35510 1.15915 0.83112 0.81752 0.75636 0.93626 0.99882 1.17457 0.14552 0.14666 0.47505 1.15922 0.83103 0.83216 0.73441 1.05729 1.06474 0.98738 0.24498 0.27079 0.21530 1.15921 0.83104 0.83223 0.73217 1.06313 1.07581 0.97180 0.27409 0.31692 0.13500 1.17434 0.81393 0.73218 0.55121 0.78637 0.91757 0.87507 -0.01656 0.05084 -0.04293 1.17426 0.81417 0.72173 0.65476 0.92151 0.82036 0.92815 0.21068 0.04053 0.19946 1.17452 0.81392 0.79442 0.24208 0.79430 0.78163 0.91776 0.08919 0.09384 0.10045 1.17452 0.81389 0.79434 0.23405 0.80024 0.80395 0.88907 0.11531 0.12157 0.07019 1.17417 0.81434 0.72083 0.70101 0.90487 0.89211 0.93845 0.17810 0.17911 0.21215 1.17444 0.81444 0.79782 0.11477 0.83407 0.82579 0.85579 0.09602 0.11996 0.18273 1.17449 0.81415 0.79692 0.18197 0.91506 0.84248 0.75325 -0.05266 0.09002 0.12205 1.17428 0.81408 0.72300 0.86619 0.85856 0.84643 0.96611 0.11602 0.13042 0.26814 0.50560 0.22814 0.50995 0.25550 0.48804 0.18737 0.51640 0.27643 0.50445 0.21277 0.51134 0.25563 0.47579 0.16208 0.47601 0.16112 0.50036 0.20936 0.49777 0.20452 -0.7327 -2.4784 1.5124 2.9944 -100.7979 -99.2977 -106.2751 -8.7841 -2.8129 -0.7491 1.3257 2.8259 -4.1515 -8.7841 -2.8129 -0.7491 60.1832 20.6217 -46.5604 13.5224 13.8426 18.5082 35.7720 29.6088 13.1682 10.7155 -3119.6753 -1233.5873 -834.5620 -325.2054 65.8326 -194.0584 13.0380 -4.8825 -18.7883 -704.0743 -570.3535 -334.7467 52.5392 43.4154 -48.4180 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 0 237.5562999999999 AuxInfo=1/0/N:13,10,16,15,11,12,14,9,1,7,8,6,5,2,3,4/E:(5,6)(10,11)(14,15)/CRV:4.3,5.3,6.3,7.3,13.1,14.1,15.1,16.1/rA:26ClO1O1O1O1NNNCCC3C3CC3C3CHHHHHHHHHH/rB:;;;;;;;s6;s9;s2s7s9;s3s8s9;s10;s4s7s8;s5s6;s1s15;s10;s10;s6;s13;s13;s13;s7;s8;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.120036 0.000000 5.144793 4.840841 0.000000 8.358579 4.643175 4.648665 0.000000 4.069961 3.387228 3.363257 4.818305 0.000000 3.023737 2.856701 2.853586 5.445513 2.311380 0.000000 6.528279 2.314175 4.100909 2.336779 3.516185 3.653574 0.000000 6.526683 4.098895 2.315380 2.336388 3.469719 3.647392 2.366062 0.000000 4.470474 2.469883 2.465832 4.226922 2.756553 1.460572 2.509473 2.515261 0.000000 5.074546 3.213505 3.114658 4.957656 4.303108 2.485836 3.368738 3.352849 1.573463 0.000000 5.247035 1.254340 3.765436 3.652953 2.910467 2.456636 1.403907 2.852258 1.553519 2.548219 0.000000 5.258091 3.766852 1.253414 3.651503 2.878625 2.455307 2.851091 1.401911 1.558186 2.500792 2.605357 0.000000 4.989436 3.190322 4.528373 6.094010 5.084088 3.036721 4.174962 4.768036 2.634122 1.542821 3.122906 3.929474 0.000000 7.146456 3.634435 3.637598 1.254754 3.812923 4.202674 1.406597 1.405858 2.974136 3.804799 2.521254 2.519382 4.968507 0.000000 2.878665 3.285166 3.276873 5.612322 1.273000 1.367647 3.992736 3.967068 2.435397 3.771742 2.983734 2.968959 4.343090 4.464011 0.000000 1.891058 4.413437 4.413579 7.092000 2.406691 2.494827 5.460800 5.437251 3.838122 4.969698 4.384473 4.375149 5.278566 5.970604 1.522169 0.000000 4.993940 4.205802 2.740348 5.559330 4.652677 2.740614 4.250033 3.647999 2.164719 1.106876 3.481951 2.599149 2.190914 4.426823 4.014221 5.068577 0.000000 6.156072 3.549239 3.466684 4.395649 4.890520 3.419094 3.125701 3.120720 2.181169 1.106316 2.752537 2.716038 2.179444 3.395924 4.592405 5.909834 1.777414 0.000000 2.482856 3.387623 3.409865 6.350911 3.223763 1.022244 4.491728 4.501595 2.171714 2.596554 3.207614 3.225362 2.757608 5.097443 2.078373 2.662858 2.662423 3.673415 0.000000 4.116921 3.523757 4.726295 6.871632 5.033976 2.819918 4.861837 5.357507 2.974740 2.215633 3.623772 4.311880 1.105120 5.681752 4.074208 4.721292 2.538135 3.114862 2.205753 0.000000 5.355718 2.523575 5.134247 5.905184 5.107296 3.360860 3.812074 4.953118 2.888999 2.207581 2.788369 4.318579 1.102240 4.846666 4.501895 5.471870 3.118951 2.587125 3.255532 1.779881 0.000000 5.841650 4.171892 5.173987 6.692009 6.136232 4.056796 4.957166 5.433278 3.565966 2.170753 4.074318 4.671203 1.104511 5.648439 5.394896 6.296799 2.539677 2.462796 3.694876 1.776805 1.790406 0.000000 7.210365 2.513972 5.118894 2.526619 4.169841 4.474912 1.025517 3.279057 3.436979 4.199929 2.077037 3.872203 4.777879 2.063923 4.718277 6.109994 5.158166 3.891168 5.280997 5.487358 4.208292 5.520263 0.000000 7.211665 5.115697 2.519385 2.527651 4.111645 4.468184 3.280409 1.025401 3.443353 4.171203 3.873560 2.076509 5.652573 2.064457 4.687141 6.080664 4.278079 3.874849 5.295869 6.231739 5.914786 6.240459 4.101818 0.000000 2.438606 5.337664 4.439242 7.433002 2.731564 3.202203 6.075089 5.682736 4.454719 5.618601 5.139164 4.644808 6.111677 6.369792 2.157987 1.099627 5.562979 6.525489 3.410943 5.574962 6.403506 7.092649 6.776644 6.166994 0.000000 2.438271 4.441475 5.330967 7.419545 2.726858 3.206406 5.703889 6.038159 4.455113 5.644243 4.654796 5.122005 5.797248 6.358911 2.157076 1.099641 5.900982 6.544704 3.412883 5.245388 5.799490 6.852531 6.195702 6.730466 1.805258 0.000000 0.7758026 0.3119809 0.2919178 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= 184 184 184 184 184 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7260 NPrTT= 36950 LenC2= 6629 LenP2D= 22152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.26D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1234.63336619340 -1234.18129232502 0.452073868375 -1234.92552787402 -0.744235549003 -1235.07341331166 -0.147885437641 -1235.08400426712 -0.010590955453 -1235.08658695604 -0.002582688924 -1235.08683855768 -0.000251601637 -1235.08689326503 -0.000054707353 -1235.08690058244 -0.000007317414 -1235.08712526764 -0.000224685200 -1235.08712201910 0.000003248542 -1235.08712580394 -0.000003784836 -1235.08712583681 -0.000000032873 -1235.08712586326 -0.000000026450 -1235.08712586817 -0.000000004905 -1235.08712586837 -0.000000000204 -1235.08712586835 0.000000000021 -1235.08712586835 -0.000000000001 -1235.08712587 18 1.231142730986e+03 -5.491482303018e+03 1.733004185350e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.88265820e-01 -9.75066091e-01 5.95026741e-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 17 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.026133425 -0.035304449 -0.011955348 -0.037422674 -0.035976139 -0.051486330 -0.021470215 -0.003898438 0.068084205 0.047718690 0.043686064 -0.019237767 0.039412752 0.055765330 -0.019686628 -0.002264639 -0.004706357 0.000973855 -0.000785770 0.002120633 0.014787778 -0.004753213 -0.005279329 -0.013440615 -0.000846245 0.013853947 0.000546785 0.004503246 -0.004472303 0.010269207 0.039926755 0.040660587 0.036636257 0.026857347 0.012229075 -0.059085275 -0.002516429 -0.008448448 -0.011747031 -0.040605836 -0.039466795 0.018097263 -0.019652743 -0.059949915 0.022272250 0.005446802 0.040893925 0.012718462 0.000377921 0.003908549 -0.004282885 -0.002593335 0.002489958 -0.001022941 -0.004927059 0.003031409 -0.001323573 -0.006006993 -0.000783182 0.002584465 0.000291178 0.000122812 0.001282520 0.001806844 -0.003228151 0.003414271 -0.001887830 -0.001159385 0.008712312 -0.003321910 -0.005586371 -0.006047919 0.002686574 -0.002580348 -0.004550362 0.006160208 -0.007922680 0.003487044 0.068084205 0.023331346 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1235.11217556432 -1235.11221344476 -0.000037880446 -1235.11221235771 0.000001087051 -1235.11227029132 -0.000057933607 -1235.11227047919 -0.000000187872 -1235.11227044878 0.000000030410 -1235.11227051305 -0.000000064266 -1235.11227052332 -0.000000010271 -1235.11227052362 -0.000000000306 -1235.11227052366 -0.000000000034 -1235.11227052368 -0.000000000028 -1235.11227052 11 1.230434854244e+03 -5.465192767139e+03 1.720180008323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 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= 17766 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.716747 -18.783707 -18.783176 -18.781971 -18.768559 -14.080344 -14.080149 -14.060631 -10.078780 -10.051627 -10.051596 -10.035375 -10.009982 -9.984314 -9.946052 -9.912126 -9.195355 -7.021088 -7.007911 -7.006877 -1.022270 -0.997197 -0.996587 -0.980365 -0.907337 -0.886246 -0.871702 -0.798310 -0.759282 -0.695362 -0.668969 -0.643687 -0.623559 -0.600969 -0.579859 -0.556380 -0.541065 -0.492721 -0.476437 -0.455141 -0.449846 -0.449242 -0.423360 -0.417673 -0.412273 -0.400126 -0.395134 -0.393161 -0.391851 -0.372248 -0.367959 -0.352386 -0.347475 -0.339167 -0.333055 -0.292577 -0.279656 -0.278134 -0.273382 -0.270967 -0.260629 -0.256318 -0.239479 -0.233542 -0.105532 -0.070639 -0.054620 -0.052992 -0.015336 0.034981 0.043586 0.061947 0.071617 0.077394 0.089312 0.102774 0.113477 0.120050 0.126661 0.130623 0.135844 0.142345 0.149414 0.153632 0.166481 0.169662 0.180952 0.183327 0.215925 0.226731 0.234967 0.238353 0.251009 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 0.74384 1.22403 0.97420 1.01180 1.08527 0.92549 1.79737 1.78782 1.80204 0.22811 0.22879 0.22778 0.84980 0.72979 0.91006 0.89858 0.68169 0.95663 1.13254 0.85911 0.97723 0.86247 1.16255 1.05503 1.15348 0.35570 0.36055 0.28516 1.13254 0.85911 0.97808 0.85899 1.19909 1.12079 1.05118 0.39260 0.38909 0.21698 1.13255 0.85915 0.97868 0.85112 1.03091 1.05441 1.28778 0.26006 0.33966 0.42489 1.13254 0.85915 0.97309 0.88065 1.20102 1.11650 1.05188 0.36889 0.30309 0.37851 1.15912 0.83110 0.81986 0.74461 0.94966 1.00742 1.16775 0.14485 0.13702 0.46203 1.15917 0.83106 0.83250 0.71907 1.02412 1.10249 1.00080 0.14945 0.34636 0.20278 1.15917 0.83106 0.83288 0.71506 1.03437 1.10661 0.98799 0.19030 0.36678 0.13700 1.17435 0.81392 0.73153 0.55119 0.78824 0.91111 0.87548 -0.01262 0.05127 -0.04557 1.17430 0.81414 0.72332 0.65968 0.92280 0.80763 0.92506 0.20756 0.04025 0.18975 1.17456 0.81397 0.79309 0.25719 0.80814 0.75222 0.90919 0.06933 0.13404 0.09984 1.17456 0.81394 0.79312 0.24854 0.81077 0.78475 0.87391 0.10585 0.13960 0.07121 1.17421 0.81435 0.72204 0.70268 0.90923 0.88138 0.92531 0.18682 0.17171 0.19908 1.17446 0.81445 0.79726 0.12212 0.84900 0.80530 0.84871 0.08244 0.13382 0.19666 1.17452 0.81416 0.79758 0.19747 0.90470 0.84358 0.74364 -0.04932 0.08532 0.12850 1.17443 0.81402 0.73167 0.85537 0.84932 0.78214 0.97637 0.11965 0.13058 0.25666 0.50878 0.22827 0.51237 0.25569 0.48250 0.18277 0.51182 0.27687 0.50734 0.23125 0.50860 0.26052 0.47985 0.15136 0.47973 0.14957 0.50304 0.19567 0.50302 0.19598 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 Cl O O O O N N N C C C C C C C C H H H H H H H H H H -0.063079 -0.203828 -0.198441 -0.219214 -0.265312 -0.423426 -0.367792 -0.361238 0.161090 -0.464491 0.188416 0.183744 -0.686816 0.175775 0.359839 -0.690211 0.262951 0.231942 0.334727 0.211313 0.261404 0.230888 0.368789 0.370694 0.301284 0.300993 0.00000 -3.06629288e-02 -1.15095454e+00 2.26503158e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0779 -2.9254 0.5757 2.9826 -104.3085 -97.8938 -107.4939 -8.8582 1.6728 -1.1602 -1.0764 5.3383 -4.2618 -8.8582 1.6728 -1.1602 52.3951 24.0543 -83.0230 21.5882 19.5943 -10.0918 48.2209 27.0552 -4.0126 8.5757 -3489.1083 -1124.7150 -891.2299 -379.7678 318.6061 -187.3170 10.4373 180.0506 -15.9603 -723.9014 -623.2488 -319.8720 50.3268 79.4981 -58.1316 0 -1235.1122705 8.292E-9 7.39E-5 -0.800311,3.9688817,-3.1685707,-6.5858874,1.2436656,-0.8625669 C01 [X(C8H10Cl1N3O4)] -0.0306629 -1.1509545 0.2265032 @ 0.000037796 -0.000004579 0.000003330 0.000099428 0.000049552 0.000099767 -0.000020847 0.000028556 -0.000032562 -0.000136068 -0.000074156 0.000046098 -0.000059161 -0.000041692 -0.000058282 -0.000007190 -0.000069058 -0.000028112 0.000097733 0.000074751 0.000003436 -0.000042541 0.000029785 0.000080946 -0.000032539 0.000011668 -0.000025689 -0.000004830 0.000044613 -0.000023435 -0.000293636 -0.000173922 -0.000119875 0.000053615 -0.000082916 0.000125405 0.000013797 0.000024022 0.000072819 0.000228162 0.000082535 -0.000142912 -0.000067298 0.000132707 0.000170043 0.000132302 -0.000068221 -0.000075927 0.000007047 -0.000025266 -0.000007641 -0.000008710 0.000002398 0.000005491 0.000019862 0.000003513 -0.000002218 -0.000017533 0.000017709 -0.000016747 -0.000004101 -0.000023669 -0.000037154 -0.000004681 0.000000773 -0.000031103 -0.000009025 -0.000000530 0.000013886 0.000010510 -0.000003738 -0.000040254 0.000015575 0.000022643 0.000002303 -0.000007668 0.000042523 0.000018389 237.5562999999999 AuxInfo=1/0/N:13,10,16,15,11,12,14,9,1,7,8,6,5,2,3,4/E:(5,6)(10,11)(14,15)/CRV:4.3,5.3,6.3,7.3,13.1,14.1,15.1,16.1/rA:26ClO1O1O1O1NNNCCC3C3CC3C3CHHHHHHHHHH/rB:;;;;;;;s6;s9;s2s7s9;s3s8s9;s10;s4s7s8;s5s6;s1s15;s10;s10;s6;s13;s13;s13;s7;s8;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000257291 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H10ClN3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.5562999999999 0 1 AuxInfo=1/0/N:13,10,16,15,11,12,14,9,1,7,8,6,5,2,3,4/E:(5,6)(10,11)(14,15)/CRV:4.3,5.3,6.3,7.3,13.1,14.1,15.1,16.1/rA:26ClO1O1O1O1NNNCCC3C3CC3C3CHHHHHHHHHH/rB:;;;;;;;s6;s9;s2s7s9;s3s8s9;s10;s4s7s8;s5s6;s1s15;s10;s10;s6;s13;s13;s13;s7;s8;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23113.inp" -scrdir="/scratch/" chk=000257291-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 000257291 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 35 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000304 0.000085 0.033540 0.007906 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.975520e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1279.4656056230 188 436 188 64 64 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 26 26 26 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 0 237.5562999999999 AuxInfo=1/0/N:13,10,16,15,11,12,14,9,1,7,8,6,5,2,3,4/E:(5,6)(10,11)(14,15)/CRV:4.3,5.3,6.3,7.3,13.1,14.1,15.1,16.1/rA:26ClO1O1O1O1NNNCCC3C3CC3C3CHHHHHHHHHH/rB:;;;;;;;s6;s9;s2s7s9;s3s8s9;s10;s4s7s8;s5s6;s1s15;s10;s10;s6;s13;s13;s13;s7;s8;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.120036 0.000000 5.144793 4.840841 0.000000 8.358579 4.643176 4.648665 0.000000 4.069961 3.387228 3.363256 4.818306 0.000000 3.023738 2.856701 2.853586 5.445512 2.311379 0.000000 6.528279 2.314175 4.100909 2.336780 3.516185 3.653573 0.000000 6.526684 4.098895 2.315380 2.336388 3.469720 3.647392 2.366063 0.000000 4.470474 2.469884 2.465831 4.226922 2.756553 1.460572 2.509473 2.515262 0.000000 5.074547 3.213505 3.114659 4.957657 4.303108 2.485836 3.368738 3.352850 1.573464 0.000000 5.247035 1.254340 3.765436 3.652953 2.910467 2.456636 1.403906 2.852258 1.553519 2.548219 0.000000 5.258091 3.766852 1.253414 3.651502 2.878625 2.455307 2.851090 1.401911 1.558186 2.500793 2.605358 0.000000 4.989436 3.190322 4.528373 6.094010 5.084088 3.036721 4.174961 4.768036 2.634122 1.542820 3.122907 3.929474 0.000000 7.146457 3.634436 3.637598 1.254754 3.812924 4.202674 1.406598 1.405858 2.974136 3.804799 2.521254 2.519382 4.968507 0.000000 2.878665 3.285167 3.276873 5.612322 1.272999 1.367647 3.992736 3.967069 2.435397 3.771742 2.983734 2.968959 4.343091 4.464012 0.000000 1.891059 4.413437 4.413579 7.092001 2.406691 2.494828 5.460800 5.437252 3.838122 4.969699 4.384473 4.375150 5.278567 5.970605 1.522169 0.000000 4.993940 4.205802 2.740348 5.559330 4.652676 2.740614 4.250032 3.648000 2.164719 1.106876 3.481951 2.599149 2.190914 4.426823 4.014221 5.068577 0.000000 6.156073 3.549239 3.466684 4.395649 4.890520 3.419094 3.125701 3.120720 2.181169 1.106316 2.752537 2.716038 2.179444 3.395924 4.592405 5.909834 1.777414 0.000000 2.482856 3.387623 3.409865 6.350911 3.223763 1.022244 4.491727 4.501595 2.171714 2.596554 3.207614 3.225362 2.757608 5.097444 2.078373 2.662858 2.662423 3.673415 0.000000 4.116920 3.523757 4.726295 6.871632 5.033976 2.819917 4.861837 5.357508 2.974740 2.215633 3.623772 4.311880 1.105120 5.681753 4.074208 4.721292 2.538135 3.114862 2.205752 0.000000 5.355718 2.523575 5.134247 5.905184 5.107296 3.360860 3.812074 4.953118 2.889000 2.207581 2.788369 4.318579 1.102241 4.846666 4.501895 5.471870 3.118950 2.587126 3.255531 1.779881 0.000000 5.841649 4.171891 5.173988 6.692009 6.136232 4.056795 4.957165 5.433278 3.565966 2.170752 4.074318 4.671203 1.104511 5.648439 5.394896 6.296799 2.539677 2.462796 3.694875 1.776804 1.790406 0.000000 7.210366 2.513972 5.118894 2.526619 4.169842 4.474911 1.025518 3.279058 3.436980 4.199929 2.077037 3.872203 4.777880 2.063924 4.718278 6.109995 5.158166 3.891169 5.280997 5.487358 4.208292 5.520262 0.000000 7.211666 5.115697 2.519385 2.527651 4.111645 4.468183 3.280409 1.025400 3.443353 4.171203 3.873560 2.076508 5.652573 2.064456 4.687141 6.080665 4.278080 3.874849 5.295869 6.231738 5.914786 6.240459 4.101818 0.000000 2.438606 5.337664 4.439241 7.433003 2.731563 3.202204 6.075089 5.682736 4.454719 5.618601 5.139165 4.644809 6.111678 6.369792 2.157987 1.099627 5.562979 6.525489 3.410944 5.574962 6.403506 7.092648 6.776645 6.166994 0.000000 2.438271 4.441474 5.330966 7.419545 2.726857 3.206406 5.703889 6.038159 4.455112 5.644242 4.654796 5.122005 5.797248 6.358911 2.157075 1.099641 5.900981 6.544703 3.412882 5.245388 5.799489 6.852530 6.195702 6.730465 1.805258 0.000000 C8H10ClN3O4 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 0 237.5562999999999 AuxInfo=1/0/N:13,10,16,15,11,12,14,9,1,7,8,6,5,2,3,4/E:(5,6)(10,11)(14,15)/CRV:4.3,5.3,6.3,7.3,13.1,14.1,15.1,16.1/rA:26ClO1O1O1O1NNNCCC3C3CC3C3CHHHHHHHHHH/rB:;;;;;;;s6;s9;s2s7s9;s3s8s9;s10;s4s7s8;s5s6;s1s15;s10;s10;s6;s13;s13;s13;s7;s8;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7758026 0.3119808 0.2919178 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= 7260 NPrTT= 36950 LenC2= 6629 LenP2D= 22152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.26D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1234.63719427855 -1233.91155850975 0.725635768797 -1234.62931200798 -0.717753498232 -1235.07582302162 -0.446511013632 -1235.05603346292 0.019789558693 -1235.08891351303 -0.032880050107 -1235.11166178909 -0.022748276058 -1235.11211275578 -0.000450966691 -1235.11216071251 -0.000047956732 -1235.11217985232 -0.000019139809 -1235.11218242056 -0.000002568241 -1235.11226998125 -0.000087560687 -1235.11227021410 -0.000000232854 -1235.11227016957 0.000000044534 -1235.11227023342 -0.000000063849 -1235.11227024022 -0.000000006802 -1235.11227024066 -0.000000000438 -1235.11227024070 -0.000000000040 -1235.11227024070 0.000000000004 -1235.11227024 19 1.230434775981e+03 -5.465192860388e+03 1.720180208544e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 939524096 MDV= 781572638 LenX= 781572638 LenY= 781536853 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= 17766 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207689. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.80D-15 1.23D-09 XBig12= 2.69D+02 9.64D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.80D-15 1.23D-09 XBig12= 1.69D+02 3.01D+00. 78 vectors produced by pass 2 Test12= 9.80D-15 1.23D-09 XBig12= 5.65D-01 9.46D-02. 78 vectors produced by pass 3 Test12= 9.80D-15 1.23D-09 XBig12= 7.54D-04 4.17D-03. 64 vectors produced by pass 4 Test12= 9.80D-15 1.23D-09 XBig12= 3.57D-07 7.00D-05. 11 vectors produced by pass 5 Test12= 9.80D-15 1.23D-09 XBig12= 2.22D-11 4.87D-07. 3 vectors produced by pass 6 Test12= 9.80D-15 1.23D-09 XBig12= 4.58D-15 6.08D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 390 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.091 15.184 114.948 6.304 -0.327 106.066 293.185 55.312 207.534 26.042 -3.670 209.725 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1498S 2018-02-16T10:39:09.000+01:00 -100.71674 -18.78373 -18.78317 -18.78196 -18.76856 -14.08035 -14.08015 -14.06063 -10.07878 -10.05163 -10.05159 -10.03537 -10.00998 -9.98431 -9.94605 -9.91212 -9.19535 -7.02108 -7.00790 -7.00687 -1.02227 -0.99720 -0.99659 -0.98036 -0.90734 -0.88624 -0.87170 -0.79831 -0.75928 -0.69536 -0.66897 -0.64369 -0.62356 -0.60097 -0.57986 -0.55638 -0.54106 -0.49272 -0.47644 -0.45514 -0.44985 -0.44924 -0.42336 -0.41767 -0.41227 -0.40012 -0.39513 -0.39316 -0.39185 -0.37225 -0.36796 -0.35238 -0.34747 -0.33917 -0.33305 -0.29257 -0.27965 -0.27814 -0.27338 -0.27096 -0.26063 -0.25631 -0.23948 -0.23354 -0.10553 -0.07064 -0.05462 -0.05299 -0.01533 0.03498 0.04359 0.06195 0.07162 0.07740 0.08932 0.10277 0.11348 0.12005 0.12666 0.13062 0.13584 0.14235 0.14940 0.15364 0.16650 0.16967 0.18097 0.18333 0.21596 0.22676 0.23496 0.23835 0.25102 0.25665 0.26222 0.27565 0.28194 0.29306 0.29957 0.30511 0.31224 0.33468 0.33958 0.35215 0.36215 0.37669 0.38200 0.40375 0.41143 0.42941 0.43345 0.44376 0.47176 0.47840 0.48156 0.48629 0.51027 0.52229 0.54552 0.54610 0.56729 0.57753 0.58868 0.59221 0.61630 0.67195 0.68112 0.68229 0.69746 0.72501 0.73922 0.74458 0.76943 0.77656 0.78486 0.80619 0.81749 0.82849 0.83716 0.84181 0.85740 0.87589 0.88585 0.89510 0.91102 0.93144 0.94804 0.96470 0.99664 1.02213 1.03531 1.06266 1.08853 1.09847 1.13550 1.14700 1.16329 1.17534 1.21059 1.24069 1.29173 1.39453 1.42773 1.47928 1.61560 1.68764 1.73094 1.73920 5.87622 5.89272 5.90914 8.67248 22.29789 22.37373 22.41298 22.45042 22.56005 22.56716 22.59430 22.63237 31.42483 31.44688 31.49495 41.49789 41.51844 41.54749 41.55423 217.54995 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 Cl O O O O N N N C C C C C C C C H H H H H H H H H H -0.063107 -0.203717 -0.198524 -0.219193 -0.265295 -0.423321 -0.367864 -0.361405 0.161056 -0.464467 0.188210 0.184062 -0.686886 0.175791 0.359880 -0.690197 0.262927 0.231915 0.334739 0.211320 0.261437 0.230893 0.368785 0.370691 0.301284 0.300985 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 O O O N N N C C C C C C C C -0.063107 -0.203717 -0.198524 -0.219193 -0.265295 -0.088582 0.000921 0.009286 0.161056 0.030374 0.188210 0.184062 0.016765 0.175791 0.359880 -0.087928 0.00000 2.51906413e-01 1.06131019e+00 4.32085836e-01 1.60091122e+02 1.51838681e+01 1.14948185e+02 6.30353482e+00 -3.26700295e-01 1.06066152e+02 -9.8595 -0.0015 0.0006 0.0018 3.1035 4.5876 33.4319 37.6895 70.7084 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.3250 37.6241 70.7070 83.9192 91.8959 114.1784 139.5491 149.3404 161.9457 177.2184 201.5982 258.3025 298.4072 326.3811 335.6028 364.6716 380.1361 396.1399 469.9177 486.0034 562.1204 569.2916 581.8726 610.6534 639.6075 654.9993 666.6791 694.8300 698.6167 751.6805 773.5897 787.2809 810.0627 909.7227 913.7261 949.2510 987.6257 994.5906 1033.3627 1087.2136 1119.0029 1155.4444 1184.7258 1214.1697 1257.7542 1259.2453 1285.2062 1325.4008 1336.2785 1361.4246 1379.5262 1382.3128 1409.2711 1418.6585 1464.9206 1475.3181 1482.8208 1501.7681 1587.6347 1625.7624 1663.0811 1679.5751 2994.3534 2996.3995 3051.7123 3071.3826 3082.8659 3106.5852 3152.6336 3518.2261 3520.7648 3532.1220 8.9686 11.5830 5.3619 3.7070 3.4953 2.3525 12.9257 5.0080 8.3731 5.3514 1.9672 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