Gaussian 09 GINC-KIMIK2065 CBGUSER 000297492 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 245.57829999999984 0 1 AuxInfo=1/0/N:14,11,13,17,15,10,9,12,8,16,1,6,5,7,2,3,4/E:(16,17)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:29ClO1O1O1NNNC3C3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s8;s8;s9;s7s10;s11s12;s9;s6;s2s5s6;s1s15;s10;s11;s5;s13;s14;s14;s14;s15;s15;s6;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4471.inp" -scrdir="/scratch/" chk=000297492.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000297492 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 16 16 16 14 14 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 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 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 15 17 17 17 16 7 7 8 16 20 15 16 27 12 9 10 11 14 12 18 13 19 13 21 22 23 24 17 25 26 28 29 1.7921 1.2181 1.2218 1.2186 1.4312 1.4217 1.0208 1.4841 1.4232 1.0229 1.4829 1.4237 1.4041 1.4013 1.4929 1.3991 1.1042 1.3949 1.0916 1.3999 1.0947 1.1001 1.101 1.1006 1.5262 1.1158 1.1213 1.109 1.1067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 8 8 16 15 15 16 3 3 4 5 5 9 8 8 11 8 8 12 9 9 13 7 7 10 11 11 12 9 9 9 22 22 23 6 6 6 17 17 25 2 2 5 1 1 1 15 15 28 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 16 20 20 16 27 27 4 12 12 9 10 10 11 14 14 12 18 18 13 19 19 10 13 13 12 21 21 22 23 24 23 24 24 17 25 26 25 26 26 5 6 6 15 28 29 28 29 29 123.3761 116.0548 119.033 116.2025 113.6189 118.9202 124.7331 117.2589 118.007 119.213 120.6789 120.0687 118.9884 121.6366 119.3749 119.113 121.1283 119.7551 121.3666 119.5305 119.1021 119.1732 119.1343 121.6921 118.7683 121.0802 120.1513 111.7865 112.3008 111.863 106.1132 108.4298 105.9915 113.0799 107.2016 108.958 111.0119 109.3172 107.0697 123.6283 122.469 113.8471 109.1045 107.8025 107.8717 112.1957 111.7286 107.9724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 20 20 8 8 20 20 16 16 16 27 27 27 15 15 27 27 3 3 4 4 5 5 10 10 5 5 9 9 8 8 14 14 8 8 8 11 11 11 8 8 18 18 9 9 19 19 7 7 10 10 6 6 6 25 25 25 26 26 26 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 8 8 8 8 16 16 16 16 15 15 15 15 15 15 16 16 16 16 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 9 10 9 10 2 6 2 6 17 25 26 17 25 26 2 5 2 5 10 13 10 13 11 14 11 14 12 18 12 18 13 19 13 19 22 23 24 22 23 24 7 13 7 13 12 21 12 21 11 21 11 21 1 28 29 1 28 29 1 28 29 156.7938 -25.4848 -8.9002 168.8211 5.2342 -172.11 170.5262 -6.8179 80.9482 -156.373 -40.8263 -62.5123 60.1665 175.7132 12.865 -169.7561 154.3132 -28.308 174.6429 -5.5795 -5.6999 174.0777 177.0905 -2.9968 -0.645 179.2677 -177.2214 3.4727 0.4805 -178.8255 0.5041 -179.8096 -179.4105 0.2758 66.128 -174.7295 -55.69 -113.9597 5.1828 124.2223 179.6019 -0.1699 -1.0825 179.1458 -0.1964 179.6338 -179.884 -0.0538 -179.7476 0.4206 0.0242 -179.8076 61.8071 -57.5842 -179.0066 -58.7261 -178.1174 60.4602 -176.6204 63.9883 -57.4341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43170 LenC2= 7351 LenP2D= 23829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.14D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00264 0.00434 0.00511 0.00630 0.00902 0.01252 0.01332 0.01490 0.01529 0.01665 0.01813 0.01902 0.02083 0.02108 0.02109 0.02126 0.02138 0.04363 0.05244 0.05488 0.05567 0.05911 0.07092 0.07279 0.09479 0.10084 0.12808 0.15803 0.15821 0.15896 0.15984 0.16003 0.16006 0.16018 0.16084 0.16222 0.16321 0.21347 0.22108 0.22402 0.22488 0.23227 0.23367 0.23962 0.24730 0.24999 0.25002 0.25155 0.25407 0.25967 0.27821 0.31154 0.31749 0.32042 0.32742 0.32971 0.33170 0.33211 0.33591 0.33599 0.33720 0.34261 0.34538 0.34686 0.35422 0.37935 0.40130 0.41278 0.41717 0.42571 0.44022 0.44177 0.44947 0.45505 0.46277 0.49162 0.60960 0.71464 0.95198 0.96312 RFO step: Lambda=-5.26276629D-08. 1 2 3 0.00128573 0.00000209 0.00000000 0.00000143 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3.59967 2.39334 2.44380 2.43733 2.67901 2.66507 1.92928 2.76644 2.63777 1.93172 2.80858 2.71287 2.67779 2.67199 2.86805 2.66026 2.06214 2.66051 2.07023 2.66372 2.06357 2.09560 2.08180 2.09587 2.88847 2.09047 2.09115 2.07717 2.07836 2.22778 2.01434 2.04101 2.11020 2.03893 2.12860 2.16185 2.05535 2.06599 2.04940 2.13498 2.09880 2.07146 2.11261 2.09912 2.06690 2.10627 2.11002 2.13082 2.06985 2.08251 2.06589 2.06969 2.14760 2.05080 2.13627 2.09612 1.95596 1.93309 1.95595 1.86610 1.88258 1.86541 1.96867 1.92805 1.86133 1.91644 1.89936 1.88736 2.17019 2.13901 1.97397 1.91519 1.83535 1.83424 1.96630 1.95800 1.94566 -3.12614 0.01516 0.02689 -3.11499 -0.03259 3.11414 3.09741 -0.03905 1.99815 -2.13289 -0.08587 -1.03347 1.11868 -3.11750 0.01451 -3.13211 3.04041 -0.10622 3.13978 -0.00039 -0.00190 3.14111 3.14021 -0.00111 -0.00110 3.14077 -3.13882 0.00487 0.00247 -3.13702 -0.00068 -3.14126 3.14064 0.00007 1.05510 3.13741 -1.06434 -2.08622 -0.00391 2.07752 3.14088 -0.00220 -0.00282 3.13728 0.00100 -3.14090 3.14156 -0.00033 3.14058 -0.00072 0.00048 -3.14082 1.07963 -0.95881 3.11164 -1.07895 -3.11739 0.95306 3.14150 1.10307 -1.10967 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00005 0.00002 0.00003 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 -0.00001 -0.00003 -0.00002 0.00000 0.00002 -0.00003 0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -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 0.00001 0.00001 0.00000 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 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00011 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00004 0.00005 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00005 0.00002 -0.00001 -0.00001 0.00000 -0.00009 0.00005 0.00003 -0.00007 0.00001 0.00015 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00004 0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00006 -0.00001 0.00001 0.00002 0.00003 -0.00011 -0.00007 0.00002 0.00006 -0.00008 0.00001 -0.00006 -0.00007 0.00013 0.00005 -0.00163 -0.00191 -0.00195 -0.00223 0.00044 0.00039 0.00076 0.00071 -0.00038 -0.00031 -0.00045 -0.00122 -0.00115 -0.00129 0.00046 0.00051 0.00133 0.00138 0.00025 0.00016 0.00021 0.00012 -0.00037 -0.00034 -0.00009 -0.00007 0.00032 0.00023 0.00003 -0.00005 0.00007 0.00000 0.00004 -0.00003 0.00179 0.00178 0.00180 0.00182 0.00181 0.00183 -0.00003 0.00006 0.00005 0.00015 0.00002 0.00000 0.00009 0.00007 0.00001 0.00002 -0.00009 -0.00007 0.00051 0.00058 0.00047 0.00046 0.00053 0.00042 0.00057 0.00064 0.00053 -0.00007 0.00000 0.00000 -0.00001 0.00006 0.00000 0.00001 -0.00006 -0.00001 -0.00002 0.00016 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00004 0.00004 -0.00002 0.00000 -0.00007 0.00007 0.00016 0.00007 -0.00020 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00005 0.00009 -0.00004 -0.00002 0.00000 0.00002 -0.00003 -0.00005 0.00008 -0.00004 0.00000 0.00004 -0.00006 0.00002 0.00000 0.00009 -0.00004 -0.00001 0.00001 -0.00006 -0.00016 -0.00007 0.00009 0.00020 0.00003 0.00003 -0.00006 0.00018 -0.00002 0.00005 0.00011 -0.00019 -0.00011 -0.00036 -0.00016 -0.00060 -0.00040 0.00117 0.00112 0.00141 0.00136 -0.00030 -0.00043 -0.00031 -0.00068 -0.00081 -0.00069 0.00026 0.00031 0.00068 0.00073 -0.00022 -0.00025 -0.00022 -0.00026 -0.00005 0.00004 -0.00026 -0.00016 -0.00006 0.00014 0.00016 0.00035 0.00018 0.00002 0.00009 -0.00007 0.00069 0.00079 0.00079 0.00079 0.00089 0.00089 -0.00001 0.00003 -0.00021 -0.00017 -0.00001 -0.00016 0.00015 0.00000 -0.00006 0.00009 -0.00010 0.00005 -0.00049 -0.00065 -0.00043 -0.00037 -0.00053 -0.00031 -0.00062 -0.00078 -0.00056 0.00004 -0.00001 -0.00001 -0.00001 0.00005 -0.00001 0.00001 -0.00002 0.00004 -0.00004 0.00013 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00003 0.00003 -0.00002 -0.00008 -0.00002 0.00010 0.00009 0.00008 -0.00005 0.00000 0.00000 0.00000 0.00005 -0.00006 0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00009 -0.00006 -0.00001 0.00001 0.00000 -0.00003 -0.00002 0.00004 -0.00002 -0.00001 0.00004 -0.00008 0.00003 0.00003 0.00009 -0.00005 -0.00001 0.00007 -0.00007 -0.00015 -0.00005 0.00011 0.00008 -0.00004 0.00004 0.00000 0.00011 0.00000 -0.00001 0.00004 -0.00006 -0.00006 -0.00199 -0.00207 -0.00255 -0.00262 0.00161 0.00150 0.00217 0.00206 -0.00068 -0.00074 -0.00076 -0.00190 -0.00196 -0.00199 0.00072 0.00082 0.00201 0.00211 0.00003 -0.00010 -0.00001 -0.00014 -0.00042 -0.00030 -0.00035 -0.00023 0.00026 0.00038 0.00019 0.00030 0.00025 0.00002 0.00013 -0.00010 0.00249 0.00257 0.00260 0.00261 0.00270 0.00272 -0.00004 0.00009 -0.00016 -0.00003 0.00001 -0.00016 0.00024 0.00007 -0.00006 0.00011 -0.00019 -0.00002 0.00002 -0.00007 0.00003 0.00009 0.00000 0.00011 -0.00005 -0.00014 -0.00003 3.59971 2.39333 2.44379 2.43732 2.67906 2.66505 1.92930 2.76642 2.63781 1.93169 2.80871 2.71286 2.67779 2.67200 2.86804 2.66024 2.06211 2.66053 2.07023 2.66371 2.06356 2.09562 2.08180 2.09585 2.88844 2.09047 2.09118 2.07721 2.07834 2.22770 2.01432 2.04111 2.11029 2.03901 2.12855 2.16185 2.05535 2.06599 2.04945 2.13492 2.09881 2.07146 2.11258 2.09914 2.06687 2.10636 2.10995 2.13081 2.06986 2.08252 2.06587 2.06968 2.14764 2.05077 2.13626 2.09615 1.95588 1.93312 1.95598 1.86619 1.88252 1.86540 1.96874 1.92798 1.86118 1.91639 1.89947 1.88744 2.17015 2.13906 1.97396 1.91530 1.83535 1.83423 1.96634 1.95793 1.94560 -3.12813 0.01310 0.02434 -3.11761 -0.03099 3.11564 3.09958 -0.03698 1.99747 -2.13363 -0.08664 -1.03537 1.11671 -3.11948 0.01523 -3.13129 3.04242 -0.10410 3.13981 -0.00049 -0.00192 3.14097 3.13979 -0.00141 -0.00145 3.14054 -3.13856 0.00525 0.00266 -3.13672 -0.00044 -3.14123 3.14077 -0.00003 1.05758 3.13998 -1.06175 -2.08361 -0.00121 2.08024 3.14084 -0.00212 -0.00298 3.13726 0.00101 -3.14105 -3.14138 -0.00026 3.14052 -0.00061 0.00029 -3.14084 1.07965 -0.95888 3.11168 -1.07886 -3.11739 0.95317 3.14146 1.10293 -1.10970 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000013 0.007539 0.001286 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.817678e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 15 17 17 17 16 7 7 8 16 20 15 16 27 12 9 10 11 14 12 18 13 19 13 21 22 23 24 17 25 26 28 29 1.9049 1.2665 1.2932 1.2898 1.4177 1.4103 1.0209 1.4639 1.3958 1.0222 1.4862 1.4356 1.417 1.414 1.5177 1.4077 1.0912 1.4079 1.0955 1.4096 1.092 1.1089 1.1016 1.1091 1.5285 1.1062 1.1066 1.0992 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A47 A48 8 8 16 15 15 16 3 3 4 5 5 9 8 8 11 8 8 12 9 9 13 7 7 10 11 11 12 9 9 9 22 22 23 6 6 6 17 17 25 2 2 5 1 1 1 15 15 28 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 16 20 20 16 27 27 4 12 12 9 10 10 11 14 14 12 18 18 13 19 19 10 13 13 12 21 21 22 23 24 23 24 24 17 25 26 25 26 26 5 6 6 15 28 29 28 29 29 127.6426 115.4131 116.9412 120.9054 116.822 121.9597 123.8647 117.7628 118.3724 117.4221 122.3255 120.2525 118.6857 121.0436 120.2708 118.4246 120.6802 120.8951 122.0869 118.5938 119.3192 118.367 118.5848 123.0482 117.5019 122.3993 120.0987 112.0684 110.7577 112.0679 106.9197 107.8638 106.8801 112.7963 110.469 106.6462 109.8038 108.8251 108.1376 124.343 122.5564 113.0999 109.7323 105.1577 105.0943 112.6606 112.185 111.4781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 20 20 8 8 20 20 16 16 16 27 27 27 15 15 27 27 3 3 4 4 5 5 10 10 5 5 9 9 8 8 14 14 8 8 8 11 11 11 8 8 18 18 9 9 19 19 7 7 10 10 6 6 6 25 25 25 26 26 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 8 8 8 8 16 16 16 16 15 15 15 15 15 15 16 16 16 16 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 9 10 9 10 2 6 2 6 17 25 26 17 25 26 2 5 2 5 10 13 10 13 11 14 11 14 12 18 12 18 13 19 13 19 22 23 24 22 23 24 7 13 7 13 12 21 12 21 11 21 11 21 1 28 29 1 28 29 1 28 -179.1147 0.8688 1.5407 -178.4758 -1.8675 178.4268 177.4685 -2.2372 114.4856 -122.2054 -4.9203 -59.2135 64.0955 -178.6194 0.8315 -179.4568 174.2025 -6.0859 179.8962 -0.0223 -0.1091 179.9724 179.9211 -0.0634 -0.0628 179.9527 -179.8413 0.2792 0.1418 -179.7378 -0.0392 -179.9807 179.9454 0.0039 60.4526 179.7604 -60.9824 -119.5316 -0.2238 119.0334 179.9591 -0.1263 -0.1616 179.753 0.0571 -179.9601 -180.0018 -0.019 179.942 -0.0413 0.0276 -179.9557 61.8581 -54.9355 178.284 -61.8195 -178.6132 54.6064 179.9948 63.2011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.57829999999984 AuxInfo=1/0/N:14,11,13,17,15,10,9,12,8,16,1,6,5,7,2,3,4/E:(16,17)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:29ClO1O1O1NNNC3C3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s8;s8;s9;s7s10;s11s12;s9;s6;s2s5s6;s1s15;s10;s11;s5;s13;s14;s14;s14;s15;s15;s6;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.639352 0.000000 9.876200 5.909594 0.000000 8.192144 4.334377 2.161989 0.000000 4.847559 2.328771 6.009106 5.063711 0.000000 3.131748 2.317483 7.880090 6.476976 2.383830 0.000000 8.673664 4.725703 1.221798 1.218554 4.949078 6.717091 0.000000 6.132907 2.891057 4.727985 4.145005 1.431213 3.736019 3.771751 0.000000 7.197774 4.261838 4.958354 4.973651 2.462598 4.796999 4.281040 1.423735 0.000000 6.581773 2.774902 3.568869 2.743338 2.463823 4.380986 2.485772 1.404074 2.449822 0.000000 8.443480 5.197788 4.122524 4.721953 3.737478 6.088172 3.760582 2.433991 1.401272 2.806387 0.000000 7.932012 4.086728 2.313309 2.319672 3.733522 5.767872 1.482890 2.416695 2.798163 1.399095 2.405177 0.000000 8.782172 5.145878 2.729749 3.571924 4.248198 6.511534 2.485926 2.817872 2.438065 2.444363 1.394907 1.399856 0.000000 7.267860 5.060083 6.416346 6.445503 2.906172 4.926996 5.773600 2.546710 1.492942 3.827652 2.498960 4.290802 3.793119 0.000000 2.707661 2.761762 8.643381 6.984109 3.729833 1.484129 7.444768 4.973311 6.156966 5.335484 7.380690 6.719450 7.638509 6.393109 0.000000 4.083103 1.218143 6.457749 5.105666 1.421671 1.423187 5.298515 2.511622 3.758062 2.977019 4.925952 4.365553 5.187872 4.260364 2.468472 0.000000 1.792113 3.371962 8.900449 7.070977 4.388933 2.511558 7.678754 5.562099 6.822049 5.746245 7.985980 7.103110 8.124850 7.166055 1.526226 3.222801 0.000000 6.078021 2.116897 3.899187 2.432273 2.720959 4.082235 2.691092 2.189417 3.459310 1.104175 3.910301 2.170268 3.437566 4.732486 4.769018 2.690670 5.045115 0.000000 9.300546 6.229251 4.781504 5.680447 4.618089 6.951290 4.632882 3.425201 2.159415 3.897986 1.091614 3.393203 2.149086 2.694624 8.300293 5.877241 8.946866 5.001840 0.000000 4.841991 3.213701 6.809034 6.016604 1.020762 2.529068 5.811017 2.091337 2.600221 3.348260 3.988944 4.499340 4.773257 2.479861 4.000254 2.114632 4.711525 3.721206 4.694355 0.000000 9.834221 6.142732 2.422658 3.900525 5.342782 7.596453 2.694327 3.912474 3.433203 3.431422 2.172710 2.167332 1.094683 4.671121 8.696255 6.258324 9.156316 4.331214 2.491003 5.852168 0.000000 6.760916 5.272988 6.983661 6.858208 2.959727 4.820726 6.277017 2.919374 2.158306 4.230219 3.201350 4.818547 4.426408 1.100115 6.295732 4.331107 6.911938 5.039405 3.401688 2.311722 5.316393 0.000000 8.329033 6.090399 6.721317 7.072164 3.994190 6.005565 6.256541 3.468227 2.165319 4.613651 2.607923 4.803018 4.001045 1.101013 7.472012 5.340687 8.265680 5.604534 2.334652 3.569946 4.684289 1.759207 0.000000 7.075470 4.872575 6.979121 6.857443 2.863379 4.503655 6.273409 2.852584 2.159646 4.179815 3.262889 4.814681 4.468460 1.100631 5.948525 4.020870 6.911345 4.960043 3.504602 2.335859 5.378109 1.785280 1.758213 0.000000 2.904404 3.764566 9.655491 8.052390 4.480070 2.104037 8.470995 5.795111 6.861286 6.297995 8.144617 7.680842 8.517911 6.897993 1.115753 3.350560 2.189853 5.806852 9.001331 4.552758 9.587802 6.774199 7.942002 6.325558 0.000000 3.705928 2.441473 8.283774 6.574326 4.009972 2.131039 7.105439 5.053151 6.300670 5.201065 7.417278 6.522328 7.529267 6.707295 1.121329 2.615426 2.172326 4.527689 8.377687 4.474557 8.543415 6.778539 7.765441 6.234270 1.799106 0.000000 2.776974 3.182822 8.403360 7.094099 2.579846 1.022878 7.259263 4.009428 4.895510 4.846765 6.250388 6.209285 6.823710 4.788789 2.113139 2.116533 2.801129 4.681580 7.031333 2.361411 7.917529 4.473681 5.847718 4.410550 2.442596 3.014111 0.000000 2.378413 2.945457 8.042381 6.155897 4.101338 2.793040 6.824480 5.084318 6.411309 5.064986 7.462546 6.362446 7.459745 6.950041 2.199568 3.003633 1.109009 4.281848 8.465757 4.596714 8.450522 6.715469 8.045499 6.843524 3.126862 2.566219 3.159156 0.000000 2.377758 4.134489 9.620784 7.686124 5.430810 3.473746 8.403545 6.559637 7.854639 6.630729 8.987205 7.956918 9.049433 8.234042 2.191973 4.183451 1.106691 5.832980 9.969621 5.786408 10.057872 8.008850 9.333459 7.941523 2.557890 2.515387 3.816305 1.792225 0.000000 0.6920132 0.1848338 0.1559413 -14.05517 -14.03889 -10.04756 -9.97402 -9.96458 -9.95955 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-346.8640 -71.5453 -8.9213 -56.4834 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.57829999999984 AuxInfo=1/0/N:14,11,13,17,15,10,9,12,8,16,1,6,5,7,2,3,4/E:(16,17)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:29ClO1O1O1NNNC3C3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s8;s8;s9;s7s10;s11s12;s9;s6;s2s5s6;s1s15;s10;s11;s5;s13;s14;s14;s14;s15;s15;s6;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.236834 0.000000 10.940196 6.132972 0.000000 9.453055 4.368287 2.279207 0.000000 5.195232 2.368169 6.095705 5.111024 0.000000 3.202331 2.335609 8.014608 6.543718 2.341363 0.000000 9.717811 4.843570 1.293204 1.289780 4.968704 6.775342 0.000000 6.560124 2.991798 4.807509 4.186337 1.417670 3.709946 3.781255 0.000000 7.334764 4.407186 5.031067 5.038807 2.438297 4.751431 4.296624 1.435590 0.000000 7.377428 2.874208 3.644524 2.769936 2.483175 4.408870 2.485715 1.417027 2.473593 0.000000 8.703514 5.371507 4.171221 4.794392 3.728447 6.069078 3.768241 2.451301 1.413957 2.828257 0.000000 8.729516 4.229549 2.381569 2.386268 3.745554 5.801820 1.486237 2.426684 2.810387 1.407748 2.408709 0.000000 9.352158 5.332855 2.764633 3.649930 4.268391 6.540195 2.490087 2.851698 2.469076 2.476483 1.407883 1.409581 0.000000 6.966474 5.194412 6.514591 6.529801 2.871459 4.831761 5.814236 2.571289 1.517707 3.869124 2.542877 4.328009 3.851577 0.000000 2.816186 2.835628 8.929876 7.197492 3.716847 1.463938 7.649605 5.005360 6.153210 5.463459 7.425093 6.870099 7.763472 6.295462 0.000000 4.488916 1.266500 6.622765 5.174809 1.410292 1.395847 5.379944 2.537879 3.789584 3.037831 4.982136 4.441237 5.276974 4.264081 2.488093 0.000000 1.904862 3.879721 9.826542 8.097813 4.640373 2.492676 8.560107 5.919601 6.991483 6.409050 8.270983 7.788625 8.649109 7.025398 1.528511 3.536813 0.000000 7.119352 2.155492 3.983428 2.443470 2.744194 4.137909 2.699866 2.185582 3.467059 1.091239 3.919422 2.179479 3.460568 4.754076 4.950136 2.751066 5.913520 0.000000 9.391476 6.410786 4.832185 5.766792 4.599533 6.914045 4.652435 3.440519 2.163825 3.923753 1.095518 3.405795 2.166289 2.725743 8.315653 5.925865 9.121979 5.014934 0.000000 4.896708 3.243122 6.879150 6.071535 1.020933 2.449550 5.823285 2.072276 2.541626 3.364858 3.949325 4.498841 4.770903 2.383139 3.913332 2.082287 4.730244 3.747682 4.636597 0.000000 10.429940 6.329589 2.423524 3.974018 5.360303 7.625343 2.692529 3.943365 3.467612 3.455387 2.195932 2.173297 1.091994 4.738048 8.829363 6.346763 9.707520 4.347313 2.529658 5.847958 0.000000 6.270392 5.177511 7.087092 6.938870 2.874859 4.532215 6.319390 2.911385 2.190406 4.247007 3.285085 4.858306 4.513974 1.108944 5.966329 4.153580 6.476895 5.020680 3.497585 2.237433 5.422605 0.000000 7.924817 6.251602 6.794427 7.147631 3.958108 5.923070 6.280450 3.481730 2.168454 4.641892 2.627862 4.821731 4.034969 1.101641 7.386788 5.358226 8.083073 5.616109 2.344115 3.476280 4.732068 1.776078 0.000000 6.715075 5.184851 7.085949 6.940485 2.882769 4.560625 6.319648 2.914945 2.190510 4.249000 3.282289 4.858708 4.512329 1.109087 5.999987 4.169215 6.858246 5.022359 3.492912 2.228025 5.420114 1.792873 1.775737 0.000000 3.003311 3.614089 9.651284 7.928466 4.352023 2.121205 8.377273 5.667323 6.748138 6.182889 8.045953 7.581719 8.438703 6.776504 1.106232 3.228738 2.169295 5.694026 8.900534 4.425417 9.507419 6.520231 7.847378 6.311724 0.000000 3.802931 2.315747 8.420253 6.522294 3.896736 2.072623 7.127293 4.996912 6.291780 5.162426 7.447669 6.538083 7.584095 6.685510 1.106587 2.503518 2.156956 4.462567 8.418406 4.350585 8.609327 6.455644 7.787085 6.460091 1.791769 0.000000 2.837899 3.254266 8.543061 7.264818 2.529592 1.022225 7.352977 3.942741 4.720946 4.899596 6.111157 6.236910 6.785357 4.479099 2.130384 2.122236 2.799872 4.824560 6.836236 2.205801 7.876745 4.062800 5.524261 4.137813 2.534902 2.986202 0.000000 2.435506 3.747837 9.366308 7.679966 4.509648 2.761120 8.128499 5.659973 6.727081 6.073834 7.935950 7.395643 8.257014 6.853606 2.199814 3.490882 1.099193 5.590609 8.792521 4.684472 9.285074 6.230705 7.888987 6.862172 3.104346 2.549457 3.103433 0.000000 2.434998 4.603129 10.611526 8.757496 5.650306 3.451276 9.332918 6.906687 8.032623 7.289771 9.292991 8.667108 9.603131 8.104427 2.194425 4.454013 1.099820 6.691353 10.170300 5.784387 10.650018 7.574146 9.168166 7.904406 2.503689 2.545378 3.809762 1.817445 0.000000 0.7941318 0.1627429 0.1383636 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 191 191 191 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43170 LenC2= 7253 LenP2D= 23462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.38D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1236.69471151306 -1236.07829951259 0.616412000469 -1234.43426513729 1.644034375293 -1236.87110521717 -2.436840079877 -1237.04563194197 -0.174526724794 -1236.91681829502 0.128813646941 -1237.10282476049 -0.186006465463 -1237.13007521519 -0.027250454704 -1237.13175872729 -0.001683512097 -1237.13226046399 -0.000501736701 -1237.13227214906 -0.000011685070 -1237.13227478500 -0.000002635943 -1237.13225448501 0.000020299995 -1237.13224751598 0.000006969033 -1237.13225555529 -0.000008039310 -1237.13225610758 -0.000000552293 -1237.13225622492 -0.000000117345 -1237.13225627054 -0.000000045612 -1237.13225627371 -0.000000003173 -1237.13225627383 -0.000000000119 -1237.13225627387 -0.000000000042 -1237.13225627387 -0.000000000004 -1237.13225627 22 1.233147925619e+03 -5.445424608149e+03 1.706852242937e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.62525341e+00 -2.49551151e+00 -2.41776298e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.018040016 -0.022658821 0.026064433 -0.017099084 0.058716930 -0.015911938 -0.095477775 0.000693339 -0.001066966 0.059648080 0.076553127 0.009662701 -0.004802469 0.001893748 -0.005556394 -0.006934052 0.011915165 0.004591148 0.029870645 -0.064542155 -0.007123292 0.011710212 -0.002418761 0.002869514 0.001004706 -0.000673372 -0.000106437 0.004211144 0.019643096 0.002570138 -0.003853072 -0.001416881 0.000219778 0.005003854 -0.010178418 -0.002171258 -0.016829640 0.003967530 0.001349095 0.003756326 -0.010928255 -0.002282747 -0.001736137 -0.002320351 -0.018274173 0.025219636 -0.062311179 0.012722636 -0.014329742 0.028764119 -0.015101564 -0.005721563 -0.008222589 0.000358235 -0.000273786 -0.002476909 -0.000239861 0.001981359 0.000641285 -0.001094943 0.001186425 0.001105420 -0.000112084 0.004920125 -0.002023280 0.003596448 -0.002249179 0.001066747 0.000730753 0.004512770 -0.000076341 -0.002836641 -0.003693167 0.004032126 0.004530104 0.001514577 -0.008045115 0.008100608 -0.000806947 -0.004046826 -0.000507425 0.002578298 -0.003273898 -0.003956430 -0.001351556 -0.003379481 -0.001023440 0.095477775 0.020731843 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1237.15700897684 -1237.15703315529 -0.000024178447 -1237.15703316662 -0.000000011326 -1237.15703319238 -0.000000025760 -1237.15703323502 -0.000000042644 -1237.15703326746 -0.000000032436 -1237.15703326847 -0.000000001010 -1237.15703326853 -0.000000000065 -1237.15703326853 0.000000000000 -1237.15703327 9 1.232317618966e+03 -5.388321121978e+03 1.678829782457e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74383 1.22404 0.97387 1.01267 1.07940 0.93169 1.79821 1.78669 1.80253 0.22820 0.22901 0.22793 0.85941 0.71415 0.91396 0.90467 0.66079 0.99121 1.13250 0.85922 0.97114 0.85990 1.27549 1.03489 1.07698 0.43101 0.23648 0.40853 1.13276 0.85883 0.99056 0.92930 0.87624 1.36989 1.04085 0.18911 0.45377 0.37250 1.13276 0.85882 0.99211 0.92975 1.24167 1.00927 1.03421 0.37881 0.25638 0.36572 1.15907 0.83121 0.81628 0.74928 0.96740 0.97695 1.19073 0.15852 0.15722 0.49347 1.15910 0.83126 0.81743 0.70926 0.94315 0.97416 1.20716 0.10305 0.17054 0.49598 1.15967 0.83045 0.89509 0.64954 0.95862 0.98905 0.95800 0.08873 0.14416 0.30848 1.17437 0.81398 0.76075 0.36132 0.80965 0.95173 0.81317 -0.07605 -0.16507 0.19533 1.17438 0.81396 0.75369 0.40463 0.91759 0.88529 0.77924 -0.05711 -0.15176 0.21312 1.17430 0.81397 0.74939 0.60188 0.91127 0.96536 0.76190 0.08309 0.20445 0.21038 1.17439 0.81405 0.75286 0.55062 0.91069 0.93746 0.76745 0.02487 0.17545 0.24659 1.17439 0.81390 0.76592 0.38562 0.91030 0.81816 0.84452 -0.21022 -0.13129 0.22228 1.17436 0.81406 0.75317 0.55926 0.96214 0.90072 0.76031 0.16241 0.10143 0.21839 1.17418 0.81430 0.72014 0.74846 0.92510 0.88983 0.92176 0.26264 0.18096 0.20670 1.17428 0.81431 0.73227 0.60942 0.85348 0.88892 0.90726 0.05964 0.17877 0.10836 1.17448 0.81441 0.79241 0.11671 0.85319 0.85764 0.78380 0.08544 0.06872 0.15418 1.17449 0.81410 0.73865 0.75969 0.89666 0.73733 0.94101 0.19209 0.11823 0.17955 0.49424 0.14741 0.51536 0.24502 0.49846 0.18301 0.50666 0.20664 0.50628 0.25902 0.50973 0.23612 0.50636 0.25985 0.51096 0.24106 0.50004 0.22595 0.49209 0.20920 0.50857 0.20959 0.50898 0.21874 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl O O O N N N C C C C C C C C C C H H H H H H H H H H H H -0.082253 -0.286150 -0.213795 -0.199504 -0.500123 -0.411092 0.018201 0.360837 0.266984 -0.475996 -0.354426 0.406415 -0.406243 -0.844050 -0.326704 0.299034 -0.551804 0.358349 0.239618 0.318530 0.286700 0.234707 0.254157 0.233790 0.247979 0.274011 0.298707 0.281847 0.272276 0.00000 1.91336504e+00 -2.54661623e+00 -5.84888072e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8633 -6.4729 -0.1487 8.0976 -118.1598 -104.6969 -107.4647 21.2554 -4.2514 1.9970 -8.0527 5.4103 2.6424 21.2554 -4.2514 1.9970 -102.0260 -33.0255 3.6201 -11.7055 5.1105 -23.2534 -47.0596 17.3707 5.7977 8.8080 -8280.6958 -1598.3769 -233.7263 714.0041 -220.8626 226.2893 52.0505 -72.5457 54.5666 -1501.6867 -1289.9249 -310.1307 28.8020 -30.6965 26.8893 0 -1237.1570333 9.561E-9 1.847E-5 -5.9869535,4.0223967,1.9645568,15.8028472,-3.1608313,1.4847333 C01 [X(C10H12Cl1N3O3)] 1.913365 -2.5466162 -0.0584888 @ 0.000002485 0.000016847 0.000004867 -0.000030833 0.000003285 0.000006752 -0.000014507 -0.000002490 0.000007564 0.000004490 0.000005509 0.000005994 0.000037384 0.000019441 -0.000006040 0.000033112 0.000023947 -0.000028780 -0.000018379 0.000030582 -0.000011362 -0.000034692 -0.000036991 -0.000003742 -0.000002149 0.000016358 -0.000005057 0.000017008 0.000029735 -0.000005795 0.000011523 -0.000008547 0.000011701 0.000052131 -0.000075520 0.000001592 -0.000019652 0.000030752 0.000010088 -0.000002683 -0.000020004 0.000015524 0.000020957 0.000003245 -0.000005891 -0.000022324 -0.000008408 0.000005354 0.000014729 -0.000039589 -0.000010567 -0.000016142 -0.000001109 0.000002360 0.000003388 -0.000002722 0.000000794 0.000002367 -0.000009236 0.000023751 0.000006437 -0.000004142 -0.000001873 -0.000002584 0.000012917 -0.000007757 0.000000915 0.000002973 -0.000016403 0.000008484 0.000001298 0.000007149 0.000004718 -0.000015954 0.000011338 -0.000034787 0.000003815 0.000002059 -0.000015323 0.000005411 -0.000018149 0.000003702 0.000014774 0.000010506 -0.000009773 0.000003824 -0.000005976 245.57829999999984 AuxInfo=1/0/N:14,11,13,17,15,10,9,12,8,16,1,6,5,7,2,3,4/E:(16,17)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:29ClO1O1O1NNNC3C3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s8;s8;s9;s7s10;s11s12;s9;s6;s2s5s6;s1s15;s10;s11;s5;s13;s14;s14;s14;s15;s15;s6;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000297492 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H12ClN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 245.57829999999984 0 1 AuxInfo=1/0/N:14,11,13,17,15,10,9,12,8,16,1,6,5,7,2,3,4/E:(16,17)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:29ClO1O1O1NNNC3C3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s8;s8;s9;s7s10;s11s12;s9;s6;s2s5s6;s1s15;s10;s11;s5;s13;s14;s14;s14;s15;s15;s6;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5305.inp" -scrdir="/scratch/" chk=000297492-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000297492 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 16 16 16 14 14 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 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 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 0 0 2 2 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 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| 0.000127 0.000039 0.041958 0.011486 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.132599e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1240.0166859192 202 468 202 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.57829999999984 AuxInfo=1/0/N:14,11,13,17,15,10,9,12,8,16,1,6,5,7,2,3,4/E:(16,17)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:29ClO1O1O1NNNC3C3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s8;s8;s9;s7s10;s11s12;s9;s6;s2s5s6;s1s15;s10;s11;s5;s13;s14;s14;s14;s15;s15;s6;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.236834 0.000000 10.940196 6.132973 0.000000 9.453055 4.368288 2.279207 0.000000 5.195233 2.368170 6.095705 5.111024 0.000000 3.202331 2.335608 8.014608 6.543718 2.341363 0.000000 9.717811 4.843570 1.293205 1.289780 4.968704 6.775341 0.000000 6.560124 2.991798 4.807509 4.186337 1.417670 3.709946 3.781255 0.000000 7.334764 4.407186 5.031067 5.038807 2.438296 4.751431 4.296624 1.435591 0.000000 7.377428 2.874208 3.644524 2.769936 2.483175 4.408870 2.485715 1.417027 2.473593 0.000000 8.703514 5.371507 4.171220 4.794392 3.728447 6.069078 3.768241 2.451302 1.413957 2.828257 0.000000 8.729515 4.229549 2.381569 2.386269 3.745554 5.801819 1.486237 2.426683 2.810387 1.407748 2.408709 0.000000 9.352158 5.332855 2.764633 3.649929 4.268391 6.540195 2.490087 2.851698 2.469076 2.476483 1.407883 1.409581 0.000000 6.966474 5.194412 6.514592 6.529801 2.871458 4.831761 5.814236 2.571290 1.517707 3.869124 2.542877 4.328009 3.851577 0.000000 2.816187 2.835627 8.929876 7.197492 3.716847 1.463937 7.649605 5.005360 6.153209 5.463459 7.425093 6.870098 7.763471 6.295462 0.000000 4.488916 1.266499 6.622765 5.174809 1.410293 1.395847 5.379944 2.537880 3.789584 3.037831 4.982136 4.441237 5.276974 4.264082 2.488092 0.000000 1.904862 3.879720 9.826542 8.097813 4.640373 2.492676 8.560106 5.919601 6.991483 6.409050 8.270984 7.788624 8.649109 7.025398 1.528511 3.536812 0.000000 7.119351 2.155492 3.983429 2.443471 2.744193 4.137908 2.699867 2.185581 3.467059 1.091239 3.919422 2.179479 3.460568 4.754076 4.950135 2.751065 5.913519 0.000000 9.391475 6.410785 4.832185 5.766792 4.599533 6.914045 4.652435 3.440519 2.163825 3.923753 1.095518 3.405795 2.166289 2.725743 8.315652 5.925865 9.121978 5.014934 0.000000 4.896707 3.243121 6.879150 6.071535 1.020933 2.449549 5.823285 2.072277 2.541626 3.364858 3.949326 4.498841 4.770903 2.383140 3.913332 2.082287 4.730243 3.747681 4.636597 0.000000 10.429940 6.329589 2.423524 3.974018 5.360303 7.625343 2.692530 3.943365 3.467612 3.455387 2.195931 2.173297 1.091994 4.738048 8.829363 6.346763 9.707520 4.347313 2.529657 5.847958 0.000000 6.270392 5.177510 7.087092 6.938869 2.874859 4.532215 6.319389 2.911385 2.190406 4.247007 3.285085 4.858305 4.513973 1.108943 5.966329 4.153580 6.476895 5.020680 3.497585 2.237433 5.422604 0.000000 7.924817 6.251602 6.794427 7.147631 3.958108 5.923071 6.280450 3.481731 2.168455 4.641893 2.627862 4.821731 4.034970 1.101641 7.386789 5.358227 8.083073 5.616109 2.344114 3.476281 4.732068 1.776078 0.000000 6.715074 5.184851 7.085950 6.940485 2.882769 4.560625 6.319648 2.914946 2.190510 4.249001 3.282290 4.858708 4.512330 1.109087 5.999987 4.169215 6.858246 5.022359 3.492912 2.228026 5.420115 1.792873 1.775738 0.000000 3.003310 3.614089 9.651285 7.928466 4.352024 2.121205 8.377273 5.667323 6.748138 6.182889 8.045953 7.581719 8.438703 6.776504 1.106232 3.228738 2.169295 5.694026 8.900534 4.425417 9.507419 6.520231 7.847378 6.311724 0.000000 3.802931 2.315747 8.420252 6.522294 3.896736 2.072623 7.127292 4.996912 6.291780 5.162426 7.447669 6.538083 7.584094 6.685510 1.106587 2.503518 2.156956 4.462567 8.418406 4.350584 8.609327 6.455644 7.787085 6.460091 1.791769 0.000000 2.837899 3.254266 8.543061 7.264818 2.529593 1.022226 7.352978 3.942742 4.720946 4.899596 6.111158 6.236910 6.785357 4.479099 2.130384 2.122236 2.799872 4.824560 6.836236 2.205801 7.876745 4.062800 5.524261 4.137813 2.534902 2.986203 0.000000 2.435506 3.747836 9.366308 7.679965 4.509648 2.761119 8.128499 5.659973 6.727080 6.073834 7.935950 7.395643 8.257013 6.853606 2.199815 3.490882 1.099194 5.590609 8.792520 4.684471 9.285074 6.230704 7.888987 6.862172 3.104347 2.549458 3.103433 0.000000 2.434999 4.603129 10.611526 8.757496 5.650306 3.451276 9.332918 6.906687 8.032622 7.289771 9.292992 8.667107 9.603130 8.104427 2.194425 4.454013 1.099820 6.691352 10.170299 5.784386 10.650018 7.574146 9.168166 7.904406 2.503689 2.545378 3.809762 1.817446 0.000000 C10H12ClN3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.57829999999984 AuxInfo=1/0/N:14,11,13,17,15,10,9,12,8,16,1,6,5,7,2,3,4/E:(16,17)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:29ClO1O1O1NNNC3C3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s8;s8;s9;s7s10;s11s12;s9;s6;s2s5s6;s1s15;s10;s11;s5;s13;s14;s14;s14;s15;s15;s6;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7941318 0.1627429 0.1383636 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= 8515 NPrTT= 43170 LenC2= 7253 LenP2D= 23462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.38D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1236.69774570441 -1235.99030797598 0.707437728426 -1234.44261287927 1.547695096712 -1236.86501649204 -2.422403612768 -1237.00176116842 -0.136744676387 -1236.90143667686 0.100324491564 -1237.11087468187 -0.209438005009 -1237.15364110481 -0.042766422938 -1237.15577234255 -0.002131237738 -1237.15695129416 -0.001178951612 -1237.15697500337 -0.000023709216 -1237.15698209574 -0.000007092372 -1237.15704135447 -0.000059258726 -1237.15702125815 0.000020096322 -1237.15704285031 -0.000021592162 -1237.15704491296 -0.000002062653 -1237.15704529393 -0.000000380966 -1237.15704534762 -0.000000053690 -1237.15704535858 -0.000000010964 -1237.15704535929 -0.000000000704 -1237.15704535933 -0.000000000047 -1237.15704535937 -0.000000000039 -1237.15704536 22 1.232317539127e+03 -5.388321003770e+03 1.678829733364e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 402653184 MDV= 192312653 LenX= 192312653 LenY= 192271408 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388129. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.01D-14 1.11D-09 XBig12= 5.07D+02 1.24D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.01D-14 1.11D-09 XBig12= 6.71D+02 9.58D+00. 87 vectors produced by pass 2 Test12= 1.01D-14 1.11D-09 XBig12= 1.12D+00 1.47D-01. 87 vectors produced by pass 3 Test12= 1.01D-14 1.11D-09 XBig12= 1.06D-03 4.07D-03. 64 vectors produced by pass 4 Test12= 1.01D-14 1.11D-09 XBig12= 2.00D-07 5.21D-05. 14 vectors produced by pass 5 Test12= 1.01D-14 1.11D-09 XBig12= 2.34D-11 8.28D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.11D-09 XBig12= 4.15D-15 7.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 428 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.650 8.731 178.103 11.078 -1.989 75.574 419.537 8.940 393.073 33.577 -8.052 115.878 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1512.800S 2018-04-18T13:50:52.000+02:00 -100.70514 -18.79124 -18.79059 -18.75083 -14.20166 -14.06236 -14.04699 -10.05187 -9.98101 -9.97639 -9.96911 -9.96396 -9.94856 -9.93113 -9.92873 -9.92824 -9.92459 -9.18381 -7.00926 -6.99633 -6.99574 -1.10011 -0.98273 -0.94443 -0.89042 -0.86730 -0.80927 -0.78356 -0.75107 -0.71111 -0.68645 -0.68518 -0.62360 -0.60631 -0.57893 -0.56152 -0.55337 -0.52900 -0.49604 -0.47295 -0.45925 -0.45208 -0.44821 -0.43765 -0.42977 -0.42142 -0.41728 -0.41232 -0.40300 -0.39474 -0.38004 -0.37655 -0.37186 -0.34887 -0.34719 -0.34353 -0.33498 -0.29614 -0.27633 -0.27100 -0.25969 -0.24977 -0.24789 -0.23887 -0.23432 -0.22799 -0.21359 -0.12911 -0.06014 -0.04877 -0.04378 -0.00250 0.01125 0.06069 0.06492 0.08152 0.08566 0.08649 0.09232 0.09822 0.10865 0.12479 0.13153 0.13357 0.14834 0.14959 0.15881 0.16132 0.16273 0.16837 0.18069 0.19059 0.20270 0.21454 0.21537 0.22674 0.22853 0.24246 0.26518 0.26924 0.27426 0.28626 0.28862 0.30079 0.30278 0.30644 0.31478 0.31862 0.32464 0.34491 0.34882 0.35176 0.35699 0.36295 0.37640 0.38564 0.38783 0.38973 0.39763 0.41750 0.44026 0.44415 0.47940 0.49211 0.49536 0.50194 0.52447 0.53175 0.53794 0.53948 0.55116 0.57274 0.59033 0.60221 0.61664 0.62865 0.63358 0.64464 0.68326 0.68727 0.68943 0.69668 0.70980 0.72369 0.74133 0.77241 0.78364 0.80478 0.81645 0.83241 0.83859 0.85594 0.86985 0.88876 0.90343 0.94412 0.94659 0.96775 0.99107 0.99187 1.03714 1.03772 1.05669 1.06963 1.07276 1.08834 1.09090 1.13020 1.15532 1.19986 1.20752 1.21963 1.30861 1.35515 1.37113 1.38250 1.41198 1.47162 1.55842 1.69653 1.75806 5.88475 5.89634 5.90870 8.62480 22.26565 22.37584 22.46345 22.54000 22.56587 22.57814 22.60510 22.65514 22.68931 22.76592 31.35361 31.44714 31.49703 41.45805 41.53415 41.56519 217.49551 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl O O O N N N C C C C C C C C C C H H H H H H H H H H H H -0.082265 -0.286178 -0.213795 -0.199495 -0.500120 -0.411111 0.018179 0.360867 0.267069 -0.476191 -0.354457 0.406497 -0.406251 -0.844030 -0.326731 0.299083 -0.551782 0.358379 0.239647 0.318521 0.286705 0.234696 0.254146 0.233771 0.247988 0.274011 0.298718 0.281851 0.272279 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 17 Cl O O O N N N C C C C C C C C C C -0.082265 -0.286178 -0.213795 -0.199495 -0.181599 -0.112393 0.018179 0.360867 0.267069 -0.117812 -0.114810 0.406497 -0.119546 -0.121418 0.195268 0.299083 0.002348 0.00000 2.03395317e+00 2.43682277e+00 2.72876937e-01 2.28650074e+02 8.73066938e+00 1.78103289e+02 1.10783316e+01 -1.98917074e+00 7.55739883e+01 -2.1741 -0.0022 -0.0005 0.0006 5.0020 5.8537 17.3637 38.8309 49.3743 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.1543 38.7482 49.3491 58.5542 71.9672 90.8793 102.8657 116.6811 187.2678 194.1511 215.9376 224.7064 274.7257 283.2113 312.5031 347.4340 368.2909 404.6832 422.9656 447.1231 478.5332 526.6575 553.1958 581.3417 599.5025 604.4838 623.4089 701.1373 709.4736 711.4303 724.8939 753.3207 781.4867 834.2949 854.1004 918.2153 964.4818 965.8919 969.5852 988.2969 991.5220 1040.1410 1043.0452 1075.3493 1125.9341 1139.0016 1168.8079 1184.6932 1211.6789 1218.7195 1239.6684 1266.7515 1276.7320 1298.7381 1368.2550 1370.3089 1387.2952 1396.4607 1430.0924 1440.9720 1447.6595 1457.6834 1478.8422 1483.8223 1493.6535 1519.1704 1596.0173 1619.2876 1650.7478 2955.4751 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