Gaussian 09 GINC-KIMIK2029 CBGUSER 000202852 EM64L-G09RevD.01 7-Nov-2017 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 121.5239 0 1 AuxInfo=1/0/N:5,4,7,8,6,3,1,2/rA:20ClNCCCCCCHHHHHHHHHHHH/rB:;s2;s3;s4;s2s5;s3;s1s7;s3;s4;s4;s5;s5;s6;s6;s2;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10640.inp" -scrdir="/scratch/" chk=000202852.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 000202852 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 2 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 3 6 16 4 7 9 5 10 11 6 12 13 14 15 8 17 18 19 20 1.8008 1.5032 1.4963 1.0248 1.5532 1.5423 1.1172 1.5392 1.1017 1.1022 1.5442 1.1026 1.1016 1.1044 1.1108 1.5169 1.1132 1.1096 1.1055 1.106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 2 2 2 4 4 7 3 3 3 5 5 10 4 4 4 6 6 12 2 2 2 5 5 14 3 3 3 8 8 17 1 1 1 7 7 19 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 16 16 4 7 9 7 9 9 5 10 11 10 11 11 6 12 13 12 13 13 5 14 15 14 15 15 8 17 18 17 18 18 7 19 20 19 20 20 106.9005 109.6698 109.8818 107.2207 107.5162 109.8107 112.8894 110.4367 108.8899 106.6907 111.5942 110.5185 111.023 111.0758 106.0103 105.8413 110.9722 111.4861 111.1209 111.2178 106.2926 107.6548 111.3481 107.5117 112.5098 110.7466 106.9815 113.1601 108.429 109.7832 110.4416 109.8881 104.7962 109.8771 106.8124 106.7523 112.7573 111.7157 108.6354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 16 16 16 3 3 3 16 16 16 2 2 2 7 7 7 9 9 9 2 2 2 4 4 4 9 9 9 3 3 3 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 3 3 3 17 17 17 18 18 18 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 3 3 3 3 3 3 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 4 7 9 4 7 9 5 14 15 5 14 15 5 10 11 5 10 11 5 10 11 8 17 18 8 17 18 8 17 18 6 12 13 6 12 13 6 12 13 2 14 15 2 14 15 2 14 15 1 19 20 1 19 20 1 19 20 21.5838 -100.0729 141.5976 -97.4984 140.8448 22.5154 -24.658 -148.421 94.6979 94.2868 -29.4762 -146.3574 -10.301 -131.732 110.5672 107.9211 -13.5098 -131.2107 -129.9146 108.6545 -9.0463 -171.6644 -48.7802 65.1689 70.2863 -166.8295 -52.8804 -52.7424 70.1418 -175.9091 -4.5025 116.1546 -125.5663 117.2905 -122.0524 -3.7733 -125.014 -4.3569 113.9222 17.894 140.9479 -99.379 -102.6665 20.3874 140.0605 139.1312 -97.8148 21.8583 67.8039 -51.2209 -173.9085 -53.9578 -172.9827 64.3298 -169.0873 71.8878 -50.7998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 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 20 20 20 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= 2926 NPrTT= 14064 LenC2= 2816 LenP2D= 9998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.23D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00346 0.00407 0.00510 0.01173 0.02310 0.02804 0.03373 0.04142 0.04326 0.04593 0.04778 0.04951 0.05203 0.05482 0.05678 0.06021 0.06085 0.06346 0.06782 0.06833 0.08244 0.08682 0.09013 0.09997 0.11345 0.12546 0.14063 0.15298 0.16037 0.18142 0.19763 0.20672 0.22731 0.23053 0.25868 0.26487 0.27727 0.28172 0.30706 0.31594 0.31688 0.32228 0.32437 0.32641 0.33032 0.33127 0.33225 0.33305 0.33436 0.33558 0.33705 0.34964 0.43880 RFO step: Lambda=-1.13491915D-07. 1 2 3 0.00129673 0.00000150 0.00000000 0.00003003 0.00003001 0.00003001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.60284 2.82319 2.82397 1.93613 2.93041 2.91863 2.10545 2.92720 2.09364 2.08486 2.93582 2.09081 2.08583 2.09377 2.09540 2.88519 2.09133 2.09787 2.07958 2.07914 1.93287 1.99276 2.00169 1.79905 1.92966 1.95371 1.99717 1.89652 1.88795 1.80226 1.91501 1.96135 1.92285 1.96866 1.89253 1.79578 1.91556 1.97127 1.92729 1.96704 1.88611 1.83242 1.95371 1.92867 1.95139 1.92572 1.87287 2.01038 1.91596 1.87888 1.91056 1.88275 1.85884 1.94406 1.82589 1.81913 1.97425 1.96236 1.92725 -0.33680 -2.47876 1.69823 -2.62792 1.51330 -0.59289 -0.07856 -2.19905 1.99773 2.20792 0.08743 -1.99897 0.61695 -1.43279 2.74342 2.71313 0.66339 -1.44359 -1.45829 2.77515 0.66817 3.09308 -1.02440 0.99224 1.07132 -3.04615 -1.02951 -1.04516 1.12055 3.13719 -0.66645 1.38525 -2.79213 1.37777 -2.85371 -0.74791 -2.78799 -0.73629 1.36951 0.46170 2.58372 -1.61657 -1.58170 0.54032 2.62322 2.59024 -1.57093 0.51197 1.11898 -0.93187 -3.12969 -1.04957 -3.10042 0.98495 -3.06549 1.16684 -1.03098 0.00005 0.00006 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00003 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00006 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00003 0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 -0.00024 0.00002 -0.00001 -0.00017 -0.00004 0.00009 0.00007 -0.00007 -0.00001 0.00003 -0.00001 -0.00002 0.00008 -0.00001 0.00005 0.00001 0.00000 0.00000 0.00000 0.00042 0.00022 0.00017 -0.00031 -0.00020 0.00036 0.00014 -0.00003 0.00005 -0.00015 -0.00001 0.00003 0.00016 -0.00028 0.00024 0.00054 -0.00016 -0.00001 -0.00015 -0.00014 -0.00006 -0.00006 0.00030 -0.00004 -0.00043 0.00030 -0.00005 -0.00001 0.00002 0.00004 -0.00008 -0.00005 0.00009 0.00008 0.00007 -0.00001 -0.00007 -0.00006 0.00000 -0.00323 -0.00310 -0.00327 -0.00404 -0.00390 -0.00408 0.00363 0.00403 0.00393 0.00447 0.00487 0.00477 0.00148 0.00138 0.00107 0.00111 0.00101 0.00069 0.00124 0.00114 0.00083 0.00041 0.00031 0.00045 0.00085 0.00076 0.00090 0.00077 0.00067 0.00081 0.00047 0.00050 0.00030 0.00045 0.00048 0.00028 0.00068 0.00071 0.00051 -0.00246 -0.00239 -0.00253 -0.00250 -0.00243 -0.00257 -0.00221 -0.00214 -0.00228 -0.00012 -0.00022 -0.00012 -0.00008 -0.00018 -0.00007 -0.00012 -0.00022 -0.00011 0.00024 0.00041 -0.00003 0.00010 0.00010 -0.00004 -0.00008 -0.00010 0.00012 0.00005 0.00016 0.00000 0.00002 -0.00003 -0.00003 -0.00019 0.00001 0.00002 -0.00002 -0.00001 -0.00031 -0.00085 -0.00081 0.00025 -0.00015 -0.00031 -0.00013 0.00008 0.00025 0.00034 -0.00021 -0.00010 0.00003 0.00024 -0.00028 -0.00009 0.00020 -0.00012 0.00019 -0.00011 -0.00004 0.00044 -0.00014 -0.00030 0.00008 -0.00033 0.00022 0.00002 -0.00002 -0.00001 0.00000 0.00015 -0.00014 -0.00019 -0.00013 0.00005 0.00013 0.00010 0.00003 0.00080 0.00089 0.00089 0.00300 0.00308 0.00308 -0.00037 -0.00067 -0.00066 -0.00260 -0.00290 -0.00288 -0.00079 -0.00091 -0.00034 -0.00088 -0.00100 -0.00043 -0.00059 -0.00071 -0.00015 -0.00034 -0.00034 -0.00053 -0.00047 -0.00047 -0.00066 -0.00067 -0.00067 -0.00086 0.00072 0.00098 0.00098 0.00068 0.00093 0.00094 0.00050 0.00076 0.00076 -0.00021 -0.00006 0.00005 -0.00048 -0.00032 -0.00021 -0.00048 -0.00032 -0.00021 0.00071 0.00092 0.00070 0.00072 0.00093 0.00071 0.00081 0.00103 0.00080 0.00019 0.00014 -0.00002 0.00009 -0.00007 -0.00008 0.00001 -0.00001 0.00005 0.00004 0.00019 -0.00002 0.00001 0.00006 -0.00004 -0.00014 0.00002 0.00002 -0.00002 -0.00001 -0.00008 -0.00056 -0.00060 -0.00015 -0.00030 0.00005 0.00003 0.00007 0.00028 0.00013 -0.00022 -0.00003 0.00020 -0.00001 -0.00005 0.00038 0.00006 -0.00012 0.00004 -0.00022 -0.00012 0.00025 0.00019 -0.00030 -0.00033 0.00002 0.00015 0.00001 0.00000 0.00002 -0.00008 0.00010 -0.00005 -0.00011 -0.00007 0.00003 0.00006 0.00004 0.00003 -0.00245 -0.00223 -0.00242 -0.00103 -0.00082 -0.00100 0.00325 0.00338 0.00326 0.00185 0.00198 0.00186 0.00066 0.00046 0.00070 0.00021 0.00001 0.00025 0.00064 0.00044 0.00068 0.00004 -0.00006 -0.00011 0.00041 0.00031 0.00026 0.00010 0.00000 -0.00005 0.00123 0.00150 0.00132 0.00113 0.00140 0.00122 0.00120 0.00147 0.00128 -0.00267 -0.00246 -0.00247 -0.00296 -0.00275 -0.00276 -0.00269 -0.00248 -0.00249 0.00058 0.00070 0.00058 0.00064 0.00076 0.00064 0.00069 0.00081 0.00069 3.60304 2.82333 2.82394 1.93622 2.93034 2.91855 2.10546 2.92719 2.09368 2.08490 2.93601 2.09080 2.08583 2.09382 2.09535 2.88505 2.09136 2.09789 2.07956 2.07913 1.93279 1.99221 2.00110 1.79890 1.92936 1.95377 1.99719 1.89659 1.88823 1.80239 1.91479 1.96132 1.92305 1.96865 1.89248 1.79616 1.91563 1.97115 1.92733 1.96682 1.88599 1.83267 1.95390 1.92838 1.95106 1.92574 1.87302 2.01039 1.91596 1.87890 1.91048 1.88285 1.85879 1.94395 1.82582 1.81917 1.97431 1.96240 1.92728 -0.33924 -2.48099 1.69581 -2.62895 1.51249 -0.59390 -0.07531 -2.19568 2.00100 2.20977 0.08940 -1.99711 0.61761 -1.43232 2.74412 2.71334 0.66340 -1.44333 -1.45765 2.77560 0.66886 3.09311 -1.02446 0.99213 1.07173 -3.04583 -1.02925 -1.04507 1.12055 3.13714 -0.66522 1.38675 -2.79081 1.37891 -2.85231 -0.74669 -2.78680 -0.73483 1.37080 0.45903 2.58126 -1.61904 -1.58466 0.53757 2.62045 2.58755 -1.57341 0.50948 1.11956 -0.93117 -3.12911 -1.04893 -3.09966 0.98558 -3.06480 1.16765 -1.03029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000016 0.005516 0.001297 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.589135e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 3 6 16 4 7 9 5 10 11 6 12 13 14 15 8 17 18 19 20 1.9065 1.494 1.4944 1.0246 1.5507 1.5445 1.1142 1.549 1.1079 1.1033 1.5536 1.1064 1.1038 1.108 1.1088 1.5268 1.1067 1.1101 1.1005 1.1002 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 6 2 2 2 4 4 7 3 3 3 5 5 10 4 4 4 6 6 12 2 2 2 5 5 14 3 3 3 8 8 17 1 1 1 7 7 19 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 16 16 4 7 9 7 9 9 5 10 11 10 11 11 6 12 13 12 13 13 5 14 15 14 15 15 8 17 18 17 18 18 7 19 20 19 20 20 110.7452 114.177 114.6885 103.078 110.5616 111.9395 114.4294 108.6626 108.1718 103.2619 109.722 112.3771 110.1712 112.7958 108.4339 102.8904 109.7537 112.9455 110.4256 112.7033 108.0662 104.9899 111.9395 110.5049 111.8062 110.3359 107.3074 115.1861 109.7762 107.6519 109.4669 107.8735 106.5039 111.3865 104.6158 104.2287 113.1165 112.4348 110.4234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 16 16 16 3 3 3 16 16 16 2 2 2 7 7 7 9 9 9 2 2 2 4 4 4 9 9 9 3 3 3 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 3 3 3 17 17 17 18 18 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 3 3 3 3 3 3 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 4 7 9 4 7 9 5 14 15 5 14 15 5 10 11 5 10 11 5 10 11 8 17 18 8 17 18 8 17 18 6 12 13 6 12 13 6 12 13 2 14 15 2 14 15 2 14 15 1 19 20 1 19 20 1 19 -19.2971 -142.0224 97.3014 -150.5688 86.706 -33.9703 -4.501 -125.9965 114.4616 126.5046 5.0091 -114.5327 35.3489 -82.0926 157.1864 155.4509 38.0095 -82.7116 -83.554 159.0046 38.2836 177.2202 -58.6935 56.8513 61.3823 -174.5314 -58.9866 -59.8835 64.2029 179.7477 -38.1847 79.3691 -159.9772 78.9406 -163.5056 -42.8519 -159.7402 -42.1864 78.4673 26.4534 148.0361 -92.6227 -90.6247 30.958 150.2992 148.4098 -90.0075 29.3337 64.1128 -53.3923 -179.318 -60.136 -177.6411 56.4332 -175.6397 66.8551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 121.5239 AuxInfo=1/0/N:5,4,7,8,6,3,1,2/rA:20ClNCCCCCCHHHHHHHHHHHH/rB:;s2;s3;s4;s2s5;s3;s1s7;s3;s4;s4;s5;s5;s6;s6;s2;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.477107 0.000000 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3.973126 2.937769 3.999076 3.071597 2.421740 1.785528 0.000000 4.895826 1.024557 2.129655 3.277544 3.191002 2.135860 2.973465 4.371462 2.401610 3.809571 4.133734 3.448278 4.168319 2.339857 2.843869 0.000000 3.017937 2.738350 2.183296 3.544022 4.559401 4.171069 1.106686 2.163794 2.526287 3.735248 4.049571 4.975562 5.488188 4.881124 4.635479 2.840501 0.000000 3.817852 2.691716 2.158161 2.817100 3.977159 3.740420 1.110146 2.145667 3.073424 2.486755 3.467819 4.721977 4.642939 4.719086 3.865241 3.330275 1.776291 0.000000 2.429974 4.224871 2.852116 2.851362 4.394371 4.999146 2.204847 1.100467 3.159266 2.799708 2.562703 4.814847 4.974108 5.955117 5.409314 4.883005 3.105047 2.566702 0.000000 2.424167 4.691459 3.551128 4.172756 5.645752 5.830851 2.196291 1.100232 3.840686 4.062047 4.169692 6.100908 6.354059 6.743891 6.187290 5.117430 2.512164 2.505619 1.807359 0.000000 3.7358084 0.7690085 0.7333587 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= 112 112 112 112 112 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 2926 NPrTT= 14064 LenC2= 2807 LenP2D= 9909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.57D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -749.976622693160 -750.018316207670 -0.041693514509 -750.141057932436 -0.122741724766 -750.142352720747 -0.001294788311 -750.144822366703 -0.002469645955 -750.144853297867 -0.000030931164 -750.144862708634 -0.000009410767 -750.144836762568 0.000025946066 -750.144836886190 -0.000000123621 -750.144836888447 -0.000000002258 -750.144836929762 -0.000000041315 -750.144836930356 -0.000000000594 -750.144836930389 -0.000000000033 -750.144836930394 -0.000000000004 -750.144836930 14 7.475451561414e+02 -2.679429179809e+03 7.257901068235e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21049136. IVT= 57566 IEndB= 57566 NGot= 939524096 MDV= 919441575 LenX= 919441575 LenY= 919428590 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.03386595e-01 5.32103637e-01 4.21735908e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.024698220 0.002849184 -0.026027960 0.003198365 0.009235853 -0.005256737 -0.001535717 -0.009716807 -0.004144745 -0.006244392 0.008111981 -0.000562990 0.009426003 0.005720274 0.003106216 -0.000316076 -0.013130135 0.005392415 0.002670851 -0.007466613 -0.001750409 0.010993726 -0.001360940 0.030181432 0.003547567 -0.004617069 0.005225706 -0.001797650 -0.000531442 0.002509760 0.000075198 0.001444303 -0.001123699 0.000473978 0.000585691 -0.002192139 0.001341257 0.000017845 0.002030199 -0.001240946 -0.001528702 -0.001238042 0.001747569 0.002958611 -0.000469909 0.000761511 -0.000573900 -0.005550650 -0.000769075 0.005447332 0.000916839 0.000411944 0.003259308 0.000996371 0.000636826 -0.002183526 -0.000133253 0.001317280 0.001478753 -0.001908404 0.030181432 0.007371860 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -750.151875540562 -750.152318610841 -0.000443070279 -750.152315263772 0.000003347069 -750.152322491324 -0.000007227551 -750.152514878427 -0.000192387103 -750.152515023908 -0.000000145481 -750.152515037741 -0.000000013833 -750.152515074338 -0.000000036597 -750.152515075638 -0.000000001300 -750.152515075696 -0.000000000058 -750.152515075689 0.000000000007 -750.152515076 11 7.472950971558e+02 -2.666426880111e+03 7.194821691218e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21047945. IVT= 57566 IEndB= 57566 NGot= 939524096 MDV= 919441575 LenX= 919441575 LenY= 919428590 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= 6328 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 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 -100.676950 -13.971052 -9.951854 -9.924527 -9.915447 -9.900620 -9.894525 -9.893894 -9.155650 -6.981134 -6.967964 -6.967769 -0.826234 -0.762146 -0.692128 -0.685336 -0.631327 -0.559903 -0.524408 -0.501519 -0.460581 -0.426966 -0.410980 -0.394704 -0.364376 -0.360446 -0.347769 -0.326316 -0.324292 -0.306741 -0.299320 -0.284373 -0.282392 -0.246020 -0.243917 -0.158522 -0.022698 0.069155 0.082617 0.092441 0.109186 0.112492 0.122672 0.136086 0.143769 0.150492 0.155958 0.164486 0.169471 0.193692 0.198504 0.215514 0.219131 0.231658 0.247691 0.255509 0.276904 0.280421 0.290835 0.301767 0.317607 0.335824 0.347365 0.372386 0.387103 0.400160 0.418580 0.427049 0.449482 0.449900 0.468042 0.495571 0.512503 0.554254 0.603031 0.641512 0.710211 0.735908 0.744933 0.779808 0.817860 0.853626 0.886640 0.925355 0.939699 0.981038 0.989759 1.034334 1.052303 1.081547 1.096320 1.114265 1.127467 1.151185 1.186212 1.198694 1.225203 1.334702 1.402100 1.556403 5.912924 5.922919 5.940522 8.660610 22.455300 22.528686 22.588157 22.623458 22.655613 22.668758 31.523005 217.532042 137.017169 22.049265 15.958482 15.960262 15.959890 15.956892 15.958035 15.957309 21.398252 20.480060 20.497127 20.497437 1.628618 2.245519 1.918610 1.572336 1.722394 1.566952 1.369306 1.398603 1.042597 1.000290 1.070070 1.193300 1.399091 1.141055 1.257190 1.474901 1.489237 1.391139 1.297410 1.327672 1.171854 2.301588 2.286873 1.690765 2.381237 1.161765 1.143991 1.259187 1.090254 1.096270 1.198807 1.090497 1.131254 1.322597 1.266276 1.263337 1.373142 1.283093 1.314675 1.118342 1.124866 1.402006 1.524349 1.441794 1.321926 1.389880 1.372654 1.533839 1.425899 1.459642 1.605187 2.168884 1.785499 1.946249 1.864368 2.140446 2.752143 2.547338 1.846385 2.065152 1.879641 1.970560 2.576658 2.590602 3.103598 3.127200 2.505535 2.580224 2.532070 2.983775 3.093371 3.051634 3.234351 3.074209 2.987461 2.985965 2.811588 2.570369 2.602866 2.588285 2.671215 2.608000 2.750566 2.851829 2.856027 2.792540 2.742595 3.594309 16.522331 16.546912 16.542579 34.754055 57.415028 57.408727 57.404313 57.395680 57.383447 57.369889 80.072910 561.696913 7.472950971558D+02 PT1388.900S Tue Nov 7 07:07:22 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl N C C C C C C H H H H H H H H H H H H -0.033290 -0.297705 -0.106938 -0.466226 -0.443288 -0.467585 -0.401902 -0.632393 0.251425 0.212316 0.231482 0.225778 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-0.04112 0.08626 0.08704 -0.04290 0.03221 -0.01255 0.07164 -0.10251 -0.06554 0.08044 0.04092 -0.07728 0.09090 0.10890 -0.03399 -0.14916 -0.08968 0.13902 0.16229 0.05225 -0.12361 -0.08665 0.17260 0.10375 0.04479 -0.38682 -0.21177 -0.93768 -0.33884 0.01913 -0.12515 -0.12783 0.84581 0.35441 0.25122 0.11106 0.06406 0.01161 0.00203 0.00732 0.02735 0.02040 0.00912 0.00506 0.00012 0.00027 -0.00205 0.00547 0.00537 0.00000 0.00094 0.00366 0.00115 0.00082 0.00019 0.00103 -0.00001 -0.00004 0.00047 0.00016 0.00190 -0.01459 -0.01523 -0.00620 -0.00088 0.00653 0.02816 -0.00722 0.01462 0.00621 -0.03575 -0.05545 0.09871 0.05458 0.00884 0.04799 0.02519 0.07274 -0.04681 -0.03662 0.03086 -0.00979 0.08072 0.15628 -0.03139 -0.06023 -0.02200 0.56397 -0.49324 -0.21540 0.20578 -0.37134 0.27842 -0.41983 -0.28657 0.50451 0.71687 1.48734 -0.60083 -0.67171 0.72678 0.16849 0.41184 -0.26529 -0.03550 -0.10467 -0.00381 0.06026 0.01978 0.27169 0.12919 0.73020 -0.38250 0.77759 0.84851 -0.52338 0.35690 -0.12768 0.82280 -0.49825 -1.35815 0.59784 0.28494 0.11265 0.02947 0.36156 -0.28856 0.55810 -0.24015 0.48828 -1.57652 -0.14841 0.69738 0.41515 -0.37706 -0.37095 0.20426 0.76511 0.75438 1.78380 1.37594 0.04551 0.06404 0.66681 -1.51296 -0.88538 0.01030 0.20011 -0.26766 -0.17215 -0.02265 -0.08342 -0.00952 -0.13980 -0.05870 -0.07540 -0.03236 0.05404 0.03615 -0.05502 -0.00023 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74382 1.22405 0.97380 1.01269 1.07784 0.93180 1.79871 1.80064 1.78819 0.22824 0.22819 0.22898 0.86488 0.88882 0.73231 0.92513 0.95469 0.69304 1.15933 0.83106 0.82722 0.77091 0.87814 1.05618 1.11211 0.10015 0.31719 0.29888 1.17441 0.81417 0.73315 0.55279 0.82895 0.83354 0.90966 -0.02960 0.02364 0.19769 1.17430 0.81423 0.72581 0.62575 0.86369 0.89696 0.89904 0.10970 0.19338 0.16381 1.17431 0.81424 0.72619 0.62311 0.86502 0.87589 0.91284 0.11936 0.11788 0.21321 1.17437 0.81431 0.73376 0.61381 0.83578 0.84032 0.93790 0.09527 0.10804 0.25016 1.17432 0.81418 0.73056 0.59030 0.86050 0.88711 0.91289 0.04000 0.14271 0.22584 1.17449 0.81411 0.73395 0.78153 0.89522 0.93206 0.74528 0.16442 0.22872 0.12331 0.51571 0.25715 0.51316 0.28055 0.51500 0.24879 0.51473 0.27319 0.51452 0.25938 0.51683 0.27935 0.51745 0.27249 0.50761 0.23688 0.51155 0.25833 0.50638 0.27070 0.51291 0.21524 0.51203 0.22076 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl N C C C C C C H H H H H H H H H H H H -0.095818 -0.351166 -0.038393 -0.466666 -0.442070 -0.403729 -0.378401 -0.593087 0.227143 0.206294 0.236204 0.212081 0.226105 0.203822 0.210065 0.255511 0.230116 0.222919 0.271851 0.267218 0.00000 6.40103292e-01 1.21023859e-03 3.42972213e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6270 0.0031 0.8717 1.8458 -62.0375 -57.8232 -54.2708 3.6402 -6.4551 2.0974 -3.9937 0.2206 3.7730 3.6402 -6.4551 2.0974 96.7420 -9.3025 16.1026 19.5573 -10.7862 18.6265 23.7555 -6.7233 2.3329 2.7472 -1716.5833 -306.5015 -208.5451 35.2031 -85.4590 16.4786 9.0372 -43.9021 2.4528 -325.0702 -295.0865 -78.6109 2.3781 -19.4471 -0.7940 0 -750.1525151 9.215E-9 4.179E-5 -2.9691982,0.1640349,2.8051633,2.7064259,-4.7991786,1.5593532 C01 [X(C6H12Cl1N1)] 0.6401033 0.0012102 0.3429722 @ -0.000015120 0.000010967 -0.000045925 0.000064502 -0.000111444 0.000156088 -0.000138517 0.000057313 -0.000015510 0.000038536 0.000026022 -0.000067456 -0.000011490 0.000031448 0.000028660 0.000008292 -0.000017577 -0.000100608 -0.000005080 0.000035560 0.000024342 0.000067622 -0.000049578 0.000046777 0.000027879 -0.000001594 -0.000006646 -0.000008512 -0.000007639 0.000023733 -0.000017427 0.000003881 -0.000008913 0.000013677 0.000000542 0.000005516 0.000006731 -0.000010702 0.000007979 -0.000012763 0.000001532 -0.000017431 -0.000030611 -0.000000541 0.000012807 0.000010056 0.000034585 -0.000049242 -0.000002840 -0.000001809 -0.000001978 0.000003684 -0.000013583 0.000010738 -0.000007654 0.000005207 -0.000012166 0.000009035 0.000007410 0.000009236 121.5239 AuxInfo=1/0/N:5,4,7,8,6,3,1,2/rA:20ClNCCCCCCHHHHHHHHHHHH/rB:;s2;s3;s4;s2s5;s3;s1s7;s3;s4;s4;s5;s5;s6;s6;s2;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000202852 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H12ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 121.5239 0 1 AuxInfo=1/0/N:5,4,7,8,6,3,1,2/rA:20ClNCCCCCCHHHHHHHHHHHH/rB:;s2;s3;s4;s2s5;s3;s1s7;s3;s4;s4;s5;s5;s6;s6;s2;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9942.inp" -scrdir="/scratch/" chk=000202852-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 000202852 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 2 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 (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| 0.000213 0.000053 0.028500 0.007146 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.614222e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 449.4971044082 112 252 112 36 36 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 121.5239 AuxInfo=1/0/N:5,4,7,8,6,3,1,2/rA:20ClNCCCCCCHHHHHHHHHHHH/rB:;s2;s3;s4;s2s5;s3;s1s7;s3;s4;s4;s5;s5;s6;s6;s2;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.700494 0.000000 3.350913 1.493966 0.000000 4.089117 2.384336 1.550707 0.000000 5.348876 2.418205 2.430266 1.549008 0.000000 5.773886 1.494379 2.459005 2.426255 1.553568 0.000000 2.844097 2.497618 1.544471 2.602135 3.818836 3.716592 0.000000 1.906542 3.888270 2.592958 3.173943 4.641312 4.945733 1.526777 0.000000 2.881248 2.171887 1.114155 2.179853 2.854697 3.056085 2.167958 2.832293 0.000000 4.581314 2.811980 2.188988 1.107906 2.193270 2.821048 2.706416 3.242490 3.075857 0.000000 3.738837 3.350483 2.219122 1.103260 2.222807 3.407998 3.076278 3.131660 2.424967 1.793780 0.000000 5.347229 2.933042 2.823999 2.186790 1.106411 2.199424 4.331593 5.031871 2.811096 3.091191 2.464485 0.000000 6.226048 3.350096 3.412716 2.225051 1.103772 2.226109 4.662820 5.389538 3.912245 2.478059 2.728883 1.788826 0.000000 6.440915 2.167494 3.261518 3.363507 2.218110 1.107974 4.588065 5.839077 3.586588 3.890269 4.225780 2.415043 2.795165 0.000000 6.508953 2.150245 3.170150 2.953566 2.200094 1.108836 4.147301 5.410034 3.973126 2.937769 3.999076 3.071597 2.421740 1.785529 0.000000 4.895826 1.024558 2.129655 3.277544 3.191002 2.135860 2.973466 4.371462 2.401610 3.809572 4.133734 3.448278 4.168319 2.339857 2.843869 0.000000 3.017937 2.738350 2.183296 3.544022 4.559402 4.171070 1.106686 2.163793 2.526287 3.735249 4.049571 4.975562 5.488188 4.881125 4.635479 2.840502 0.000000 3.817852 2.691715 2.158160 2.817099 3.977159 3.740420 1.110146 2.145667 3.073424 2.486754 3.467819 4.721976 4.642939 4.719086 3.865241 3.330275 1.776291 0.000000 2.429974 4.224871 2.852117 2.851362 4.394372 4.999146 2.204847 1.100467 3.159266 2.799708 2.562703 4.814848 4.974108 5.955118 5.409315 4.883006 3.105047 2.566702 0.000000 2.424167 4.691458 3.551128 4.172755 5.645752 5.830851 2.196291 1.100232 3.840686 4.062046 4.169692 6.100907 6.354059 6.743891 6.187289 5.117430 2.512163 2.505619 1.807359 0.000000 C6H12ClN 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 0 121.5239 AuxInfo=1/0/N:5,4,7,8,6,3,1,2/rA:20ClNCCCCCCHHHHHHHHHHHH/rB:;s2;s3;s4;s2s5;s3;s1s7;s3;s4;s4;s5;s5;s6;s6;s2;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 3.7358088 0.7690085 0.7333588 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= 2926 NPrTT= 14064 LenC2= 2807 LenP2D= 9909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.57D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -749.987343450095 -750.025756464587 -0.038413014491 -750.147377345438 -0.121620880852 -750.148836671397 -0.001459325958 -750.152237118810 -0.003400447413 -750.152256138743 -0.000019019933 -750.152263446931 -0.000007308187 -750.152505959501 -0.000242512571 -750.152506089274 -0.000000129773 -750.152506115518 -0.000000026245 -750.152506177527 -0.000000062009 -750.152506179279 -0.000000001752 -750.152506179325 -0.000000000045 -750.152506179325 0.000000000000 -750.152506179332 -0.000000000007 -750.152506179 15 7.472951336726e+02 -2.666426981022e+03 7.194822367618e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21048133. IVT= 57754 IEndB= 57754 NGot= 939524096 MDV= 919441387 LenX= 919441387 LenY= 919428402 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= 6328 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21044713. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.34D-15 1.59D-09 XBig12= 7.24D+01 2.59D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.34D-15 1.59D-09 XBig12= 2.74D+00 5.20D-01. 60 vectors produced by pass 2 Test12= 4.34D-15 1.59D-09 XBig12= 2.07D-02 1.81D-02. 60 vectors produced by pass 3 Test12= 4.34D-15 1.59D-09 XBig12= 5.80D-06 3.28D-04. 28 vectors produced by pass 4 Test12= 4.34D-15 1.59D-09 XBig12= 2.49D-10 1.47D-06. 3 vectors produced by pass 5 Test12= 4.34D-15 1.59D-09 XBig12= 6.89D-15 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 271 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.975 -1.412 68.214 -3.209 1.664 71.002 125.213 -6.522 107.133 -14.346 6.633 123.723 (Enter /mnt/data/applications/G09/g09/l716.exe) PT448.400S Tue Nov 7 07:09:21 2017 -100.67694 -13.97105 -9.95185 -9.92453 -9.91544 -9.90062 -9.89453 -9.89390 -9.15565 -6.98113 -6.96796 -6.96777 -0.82623 -0.76214 -0.69213 -0.68534 -0.63133 -0.55990 -0.52441 -0.50152 -0.46058 -0.42697 -0.41098 -0.39470 -0.36438 -0.36045 -0.34777 -0.32632 -0.32429 -0.30674 -0.29932 -0.28437 -0.28239 -0.24602 -0.24392 -0.15852 -0.02270 0.06915 0.08261 0.09244 0.10919 0.11249 0.12267 0.13608 0.14376 0.15049 0.15595 0.16449 0.16947 0.19369 0.19850 0.21551 0.21912 0.23165 0.24769 0.25550 0.27690 0.28042 0.29083 0.30177 0.31761 0.33579 0.34734 0.37239 0.38710 0.40015 0.41858 0.42704 0.44948 0.44990 0.46805 0.49557 0.51251 0.55426 0.60304 0.64152 0.71022 0.73592 0.74495 0.77980 0.81786 0.85362 0.88662 0.92536 0.93970 0.98104 0.98977 1.03433 1.05230 1.08154 1.09632 1.11426 1.12747 1.15119 1.18621 1.19869 1.22519 1.33471 1.40209 1.55640 5.91294 5.92293 5.94050 8.66062 22.45530 22.52869 22.58816 22.62346 22.65562 22.66876 31.52301 217.53205 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 Cl N C C C C C C H H H H H H H H H H H H -0.095798 -0.351094 -0.038342 -0.466851 -0.442061 -0.403783 -0.378366 -0.593129 0.227120 0.206365 0.236238 0.212087 0.226120 0.203815 0.210064 0.255501 0.230102 0.222928 0.271866 0.267218 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl N C C C C C C -0.095798 -0.095593 0.188778 -0.024248 -0.003853 0.010095 0.074664 -0.054045 0.00000 -6.58268006e-01 -1.82535382e-02 3.06027336e-01 9.09745147e+01 -1.41160941e+00 6.82137807e+01 -3.20870837e+00 1.66430338e+00 7.10018306e+01 -13.0381 -0.0016 -0.0013 0.0018 7.1240 17.2266 48.8833 49.8831 105.4689 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.0881 49.2103 105.4441 182.7548 200.7691 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