Gaussian 09 GINC-KIMIK2098 CBGUSER 000148716 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 101.4912 0 1 AuxInfo=1/0/N:6,5,4,1,3,2/rA:14ClONCCCHHHHHHHH/rB:;;s2;s3s4;s1s4;s4;s5;s5;s6;s6;s3;s3;s2;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17735.inp" -scrdir="/scratch/" chk=000148716.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000148716 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 16 14 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 3 3 3 4 4 4 5 5 6 6 6 4 14 5 12 13 5 6 7 8 9 10 11 1.7825 1.4285 0.9724 1.4565 1.0191 1.0191 1.5323 1.5305 1.0974 1.0954 1.0969 1.0938 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 12 2 2 2 5 5 6 3 3 3 4 4 8 1 1 1 4 4 10 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 14 12 13 13 5 6 7 6 7 7 4 8 9 8 9 9 4 10 11 10 11 11 107.6519 109.6965 109.4323 106.3288 108.8205 108.6789 106.2962 116.1446 108.9106 107.5529 112.0852 109.8322 109.0219 110.8548 109.2742 105.5465 112.7233 107.6099 106.2574 111.392 110.1767 108.4556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 12 12 12 13 13 13 2 2 2 6 6 6 7 7 7 2 2 2 5 5 5 7 7 7 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 6 7 4 8 9 4 8 9 3 8 9 3 8 9 3 8 9 1 10 11 1 10 11 1 10 11 -57.4227 175.2306 59.7304 -59.2093 177.0971 61.9011 -175.5017 60.8047 -54.3913 175.8498 -61.0314 54.885 -61.1789 61.9398 177.8562 60.3741 -176.5071 -60.5907 64.4514 -174.4632 -54.0541 -58.5938 62.4916 -177.0994 179.135 -59.7796 60.6294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 72 100 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 14 14 14 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= 1596 NPrTT= 7652 LenC2= 1553 LenP2D= 5648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 5.08D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00265 0.00394 0.00482 0.01238 0.04128 0.04370 0.05056 0.05369 0.05603 0.06003 0.07516 0.08781 0.12785 0.14538 0.15388 0.15821 0.16073 0.16163 0.17706 0.19258 0.20507 0.22781 0.23948 0.28106 0.30406 0.33726 0.34215 0.34422 0.34472 0.35201 0.36537 0.38418 0.44503 0.46298 0.52639 RFO step: Lambda=-6.21566101D-08. 1 2 3 0.00202580 0.00000554 0.00000000 0.00001802 0.00001716 0.00001716 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 3.59056 2.77800 1.87193 2.78252 1.93031 1.93524 2.93055 2.87633 2.10741 2.09989 2.09326 2.07536 2.07684 1.90806 2.01588 1.98004 1.96666 1.94647 1.86822 1.92791 1.99464 1.88618 1.83750 1.93829 1.98808 1.89775 1.87310 1.88712 1.87616 1.97249 1.83077 1.83604 1.93144 1.93514 1.95418 -0.84657 -3.04014 1.25135 -2.51024 1.65573 -0.43590 1.46447 -0.65275 -2.74437 -3.01573 -0.83236 1.18674 -0.89391 1.28945 -2.97463 1.14516 -2.95466 -0.93556 1.33727 -2.89860 -0.71923 -0.82706 1.22026 -2.88356 -2.89400 -0.84668 1.33269 0.00005 0.00004 -0.00001 -0.00001 0.00003 0.00004 0.00001 0.00001 -0.00001 0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00000 0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00039 0.00002 0.00000 0.00018 0.00002 -0.00004 -0.00010 0.00003 0.00003 -0.00009 0.00010 -0.00002 0.00002 0.00005 0.00025 0.00011 0.00037 0.00023 -0.00011 -0.00032 0.00010 -0.00003 0.00010 -0.00007 -0.00065 0.00046 0.00022 0.00002 0.00004 -0.00007 -0.00015 -0.00013 0.00027 -0.00005 0.00010 0.00547 0.00526 0.00536 0.00521 0.00544 0.00548 0.00458 0.00481 0.00485 -0.00093 -0.00164 -0.00147 -0.00082 -0.00152 -0.00135 -0.00066 -0.00136 -0.00119 0.00016 0.00010 0.00040 -0.00012 -0.00018 0.00012 -0.00021 -0.00026 0.00003 0.00008 0.00012 -0.00001 -0.00020 -0.00003 0.00003 0.00008 -0.00005 -0.00005 0.00013 -0.00006 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00008 -0.00002 -0.00003 -0.00002 0.00000 0.00009 -0.00003 0.00007 0.00028 -0.00023 -0.00011 -0.00002 -0.00001 -0.00003 0.00004 -0.00004 -0.00007 0.00001 0.00009 0.00100 0.00103 0.00109 0.00027 0.00017 0.00015 0.00015 0.00004 0.00003 -0.00004 0.00028 0.00021 -0.00009 0.00023 0.00016 -0.00007 0.00026 0.00018 -0.00034 -0.00035 -0.00028 -0.00030 -0.00031 -0.00024 -0.00038 -0.00039 -0.00032 0.00047 0.00014 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00004 0.00005 -0.00003 0.00000 0.00008 0.00020 0.00005 0.00036 0.00021 -0.00013 -0.00033 0.00011 0.00005 0.00007 0.00000 -0.00036 0.00023 0.00010 0.00000 0.00004 -0.00010 -0.00011 -0.00016 0.00021 -0.00005 0.00019 0.00647 0.00629 0.00645 0.00551 0.00563 0.00566 0.00471 0.00483 0.00486 -0.00097 -0.00136 -0.00126 -0.00091 -0.00129 -0.00119 -0.00072 -0.00111 -0.00101 -0.00018 -0.00025 0.00012 -0.00042 -0.00049 -0.00012 -0.00059 -0.00066 -0.00029 3.59103 2.77814 1.87191 2.78250 1.93030 1.93523 2.93053 2.87631 2.10739 2.09992 2.09330 2.07533 2.07684 1.90814 2.01608 1.98009 1.96702 1.94668 1.86808 1.92758 1.99474 1.88624 1.83757 1.93829 1.98772 1.89798 1.87320 1.88712 1.87620 1.97239 1.83066 1.83588 1.93165 1.93510 1.95437 -0.84011 -3.03385 1.25780 -2.50473 1.66136 -0.43024 1.46918 -0.64792 -2.73952 -3.01670 -0.83372 1.18548 -0.89482 1.28816 -2.97583 1.14444 -2.95577 -0.93657 1.33709 -2.89884 -0.71911 -0.82748 1.21977 -2.88368 -2.89459 -0.84734 1.33240 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000017 0.006921 0.002026 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.342045e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 3 3 3 4 4 4 5 5 6 6 6 4 14 5 12 13 5 6 7 8 9 10 11 1.9 1.4701 0.9906 1.4724 1.0215 1.0241 1.5508 1.5221 1.1152 1.1112 1.1077 1.0982 1.099 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 4 5 5 12 2 2 2 5 5 6 3 3 3 4 4 8 1 1 1 4 4 10 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 14 12 13 13 5 6 7 6 7 7 4 8 9 8 9 9 4 10 11 10 11 11 109.3239 115.5014 113.4482 112.681 111.5246 107.0408 110.4614 114.2843 108.0704 105.2809 111.0561 113.9088 108.733 107.3205 108.124 107.4961 113.0151 104.8955 105.1974 110.6635 110.8755 111.9663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 12 12 12 13 13 13 2 2 2 6 6 6 7 7 7 2 2 2 5 5 5 7 7 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 5 6 7 4 8 9 4 8 9 3 8 9 3 8 9 3 8 9 1 10 11 1 10 11 1 10 -48.5051 -174.1872 71.6971 -143.8261 94.8661 -24.975 83.9078 -37.4 -157.2411 -172.7883 -47.6909 67.995 -51.2173 73.8801 -170.434 65.613 -169.2895 -53.6037 76.6198 -166.0773 -41.2087 -47.3872 69.9157 -165.2157 -165.8141 -48.5113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 101.4912 AuxInfo=1/0/N:6,5,4,1,3,2/rA:14ClONCCCHHHHHHHH/rB:;;s2;s3s4;s1s4;s4;s5;s5;s6;s6;s3;s3;s2;/rC:;;;;;;;;;;;;;; 0.000000 3.127180 0.000000 3.857217 3.707460 0.000000 2.761765 1.428522 2.479402 0.000000 3.258040 2.408523 1.456453 1.532312 0.000000 1.782525 2.404869 3.083404 1.530466 2.599430 0.000000 3.706860 2.030964 2.728742 1.097424 2.154600 2.135353 0.000000 2.890577 2.686013 2.098494 2.177834 1.095396 2.890484 3.071836 0.000000 4.227664 2.614722 2.089427 2.158855 1.096857 3.521507 2.481301 1.745577 0.000000 2.356591 3.362984 2.833339 2.181724 2.901600 1.093802 2.483685 3.303381 3.889058 0.000000 2.338296 2.617252 4.080969 2.166963 3.527437 1.094481 2.471563 3.860550 4.316928 1.775458 0.000000 4.517457 3.959823 1.019132 2.680965 2.039713 3.380224 2.500061 2.944998 2.390234 3.022504 4.224028 0.000000 4.565746 4.436141 1.019058 3.359280 2.036493 4.031930 3.635485 2.390743 2.339597 3.792555 5.058738 1.631284 0.000000 4.015039 0.972410 3.872551 1.956708 2.536386 3.246248 2.260633 2.918054 2.312823 4.097481 3.496874 4.028124 4.472983 0.000000 3.5203907 1.9768641 1.5103762 -9.92443 -9.15462 -6.98030 -6.96659 -6.96595 -0.95449 -0.82599 -0.77899 -0.67486 -0.60856 -0.53488 -0.48880 -0.44038 -0.43037 -0.41180 -0.37627 -0.36459 -0.35434 -0.33008 -0.28706 -0.24129 -0.23550 -0.22457 -0.19009 0.01678 0.04057 0.05401 0.10235 0.12167 0.13577 0.14533 0.16704 0.16838 0.18578 0.19132 0.21407 0.22196 0.28210 0.28923 0.32494 0.35195 0.36027 0.37049 0.40072 0.41019 0.44741 0.50150 0.57566 0.60723 0.61580 0.67256 0.73015 0.74696 0.75897 0.81042 0.85585 0.88490 0.94035 0.95007 0.95984 0.98399 1.03385 1.07698 1.11354 1.12121 1.22431 1.25146 1.43214 1.67987 5.91919 5.92662 5.94479 8.69681 22.45312 22.59673 22.61726 31.45900 41.50215 217.57803 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 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 -100.67417 -18.76240 -13.98379 -9.96312 -9.93857 -9.92443 -9.15462 -6.98030 -6.96659 -6.96595 -0.95449 -0.82599 -0.77899 -0.67486 -0.60856 -0.53488 -0.48880 -0.44038 -0.43037 -0.41180 -0.37627 -0.36459 -0.35434 -0.33008 -0.28706 -0.24129 -0.23550 -0.22457 -0.19009 0.01678 0.04057 0.05401 0.10235 0.12167 0.13577 0.14533 0.16704 0.16838 0.18578 0.19132 0.21407 0.22196 0.28210 0.28923 0.32494 0.35195 0.36027 0.37049 0.40072 0.41019 0.44741 0.50150 0.57566 0.60723 0.61580 0.67256 0.73015 0.74696 0.75897 0.81042 0.85585 0.88490 0.94035 0.95007 0.95984 0.98399 1.03385 1.07698 1.11354 1.12121 1.22431 1.25146 1.43214 1.67987 5.91919 5.92662 5.94479 8.69681 22.45312 22.59673 22.61726 31.45900 41.50215 217.57803 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 0.00141 0.00002 0.00004 0.00112 0.00264 0.02738 -0.01641 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-0.02453 -0.00913 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74381 1.22407 0.97354 1.01234 1.08112 0.91950 1.79878 1.79936 1.79056 0.22785 0.22771 0.22823 0.87075 0.87936 0.76956 0.89252 0.89067 0.68577 1.13230 0.85951 0.94398 0.90739 1.14617 1.03184 1.28460 0.39451 0.24843 0.46799 1.15940 0.83102 0.84490 0.79256 1.00569 1.10810 0.94903 0.27808 0.40526 0.15626 1.17442 0.81412 0.74887 0.49618 0.85895 0.81176 0.89032 0.06487 0.06648 0.09561 1.17429 0.81425 0.73474 0.61339 0.87062 0.86862 0.91428 0.12857 0.14206 0.18214 1.17431 0.81412 0.73118 0.77069 0.91058 0.91590 0.82701 0.17125 0.17882 0.11840 0.52355 0.28958 0.51453 0.22321 0.52394 0.29626 0.50971 0.21756 0.51209 0.21003 0.51137 0.24218 0.50988 0.21459 0.49952 0.16269 -4.1175 -2.1631 1.4981 4.8864 -41.7843 -45.4916 -41.2041 2.7270 2.8962 0.2464 1.0424 -2.6650 1.6226 2.7270 2.8962 0.2464 -52.9017 -42.0772 10.4774 -14.2210 -5.3518 5.3928 -10.5978 -6.1120 0.0773 1.6044 -516.2116 -308.2092 -138.0225 -61.9478 19.5553 -27.8006 19.2840 11.7323 8.7471 -163.2971 -107.3624 -75.5838 -3.1353 7.3042 -13.7558 0 0 0 0 0 0 0 0 0 0 0 0 0 0 101.4912 AuxInfo=1/0/N:6,5,4,1,3,2/rA:14ClONCCCHHHHHHHH/rB:;;s2;s3s4;s1s4;s4;s5;s5;s6;s6;s3;s3;s2;/rC:;;;;;;;;;;;;;; 0.000000 3.341150 0.000000 3.486062 3.787743 0.000000 2.861526 1.470053 2.492750 0.000000 3.183550 2.497766 1.472446 1.550778 0.000000 1.900043 2.406085 2.957376 1.522087 2.581313 0.000000 3.796214 2.133283 2.773677 1.115193 2.172889 2.110716 0.000000 2.858645 2.627460 2.174658 2.160043 1.111214 2.919067 3.069423 0.000000 4.251665 2.797754 2.107781 2.168098 1.107703 3.502979 2.435375 1.789389 0.000000 2.426743 3.363441 2.744356 2.168553 2.923314 1.098236 2.367309 3.459723 3.839098 0.000000 2.431627 2.520925 4.028691 2.171807 3.517057 1.099016 2.562072 3.798554 4.324016 1.821242 0.000000 4.444693 4.563366 1.021475 3.346121 2.122878 3.965430 3.477025 2.760917 2.311000 3.700511 5.022884 0.000000 2.972143 4.198474 1.024083 2.937360 2.101640 2.912591 3.403572 2.414243 2.966335 2.601726 4.005765 1.702613 0.000000 4.149207 0.990581 4.011013 2.026338 2.601901 3.276179 2.477503 2.733407 2.501539 4.141111 3.483643 4.613146 4.583156 0.000000 3.0474980 2.2122289 1.5299531 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= 84 84 84 84 84 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 1596 NPrTT= 7652 LenC2= 1555 LenP2D= 5618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 5.50D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 83 83 83 83 84 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -708.581902373392 -708.605506314456 -0.023603941064 -708.718186544742 -0.112680230285 -708.718252978139 -0.000066433397 -708.721279348088 -0.003026369948 -708.721327440193 -0.000048092105 -708.721335928996 -0.000008488803 -708.721408095063 -0.000072166067 -708.721408184171 -0.000000089108 -708.721408197193 -0.000000013022 -708.721408240446 -0.000000043253 -708.721408240559 -0.000000000112 -708.721408240559 -0.000000000001 -708.721408240565 -0.000000000005 -708.721408241 14 7.066843497385e+02 -2.297517061974e+03 5.711159269804e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7322179. IVT= 40922 IEndB= 40922 NGot= 2818572288 MDV= 2812157132 LenX= 2812157132 LenY= 2812149635 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.61996225e+00 -8.51014982e-01 5.89382978e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 8 7 6 6 6 1 1 1 1 1 1 1 1 0.015952426 0.017115028 -0.029672702 0.027173780 -0.007754783 -0.008463701 -0.005613660 0.009206076 0.005898504 -0.005124855 0.011196053 0.001606226 0.000853815 0.002483114 -0.003136865 -0.013342924 -0.014849917 0.021686521 -0.007806480 0.004438018 0.014856606 0.007242383 0.003829121 -0.002006771 -0.000429442 -0.018867997 -0.003496744 -0.006155446 0.001895554 0.000174292 0.001649910 -0.005306986 0.002600920 -0.002199994 -0.000289081 0.012680376 -0.004944828 0.010592272 -0.006431325 -0.007254685 -0.013686472 -0.006295337 0.029672702 0.010836760 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -708.735452561450 -708.735493636928 -0.000041075479 -708.735493491646 0.000000145282 -708.735494004510 -0.000000512864 -708.735571223177 -0.000077218667 -708.735571370650 -0.000000147473 -708.735571355648 0.000000015002 -708.735571377897 -0.000000022249 -708.735571377997 -0.000000000099 -708.735571378027 -0.000000000030 -708.735571378013 0.000000000014 -708.735571378 11 7.062484570962e+02 -2.291427771319e+03 5.683825467262e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7322179. IVT= 40922 IEndB= 40922 NGot= 2818572288 MDV= 2812157132 LenX= 2812157132 LenY= 2812149635 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= 3570 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 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 -100.678679 -18.764407 -13.981397 -9.961607 -9.948702 -9.931538 -9.157333 -6.982870 -6.969728 -6.969283 -0.934316 -0.808220 -0.758222 -0.676771 -0.611610 -0.527136 -0.469495 -0.465192 -0.411799 -0.401570 -0.375824 -0.371430 -0.332444 -0.327359 -0.287413 -0.247833 -0.244898 -0.226420 -0.185423 -0.022337 0.032144 0.060690 0.107763 0.119407 0.127907 0.132375 0.149054 0.166037 0.178952 0.191914 0.200598 0.229812 0.281813 0.300563 0.324438 0.334306 0.354212 0.366209 0.384953 0.408906 0.451477 0.500808 0.566806 0.613178 0.641833 0.677762 0.710478 0.730794 0.764944 0.793647 0.847529 0.891925 0.923951 0.951866 0.973380 0.989715 1.047694 1.070310 1.110569 1.114164 1.199624 1.241310 1.382378 1.652619 5.915889 5.925351 5.945769 8.685462 22.440295 22.577400 22.608035 31.451467 41.488536 217.559709 137.017154 29.118685 22.050226 15.960350 15.957129 15.959406 21.398354 20.480064 20.497038 20.497777 2.508193 1.802936 2.425655 2.139480 1.649626 1.734631 1.334136 1.127883 1.492338 1.277124 1.481104 1.415559 1.628835 1.547225 2.085833 2.310629 2.303934 2.251462 1.671465 2.406481 1.522864 1.254923 1.387747 1.194600 1.240079 1.656073 1.776298 1.185309 1.280174 1.526555 1.361217 1.609984 1.445619 1.484760 1.369687 1.260641 1.739996 1.935712 2.166019 2.646883 2.110061 2.300756 2.232785 2.991776 2.479365 2.461257 3.205556 2.734176 2.913235 2.810984 3.041068 3.123539 3.102267 2.894710 3.184184 3.190670 2.764899 2.671969 2.806864 2.719402 2.809247 2.854990 3.258667 4.800121 16.521058 16.556562 16.534440 34.765262 57.414836 57.397299 57.374029 80.073484 105.851016 561.729062 7.062484570962D+02 PT647S 2017-07-22T20:50:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O N C C C H H H H H H H H -0.015506 -0.416720 -0.530294 -0.021575 -0.442955 -0.612261 0.186870 0.262260 0.179797 0.272732 0.277884 0.246442 0.275537 0.337789 0.00000 -9.93154 -9.15733 -6.98287 -6.96973 -6.96928 -0.93432 -0.80822 -0.75822 -0.67677 -0.61161 -0.52714 -0.46949 -0.46519 -0.41180 -0.40157 -0.37582 -0.37143 -0.33244 -0.32736 -0.28741 -0.24783 -0.24490 -0.22642 -0.18542 -0.02234 0.03214 0.06069 0.10776 0.11941 0.12791 0.13238 0.14905 0.16604 0.17895 0.19191 0.20060 0.22981 0.28181 0.30056 0.32444 0.33431 0.35421 0.36621 0.38495 0.40891 0.45148 0.50081 0.56681 0.61318 0.64183 0.67776 0.71048 0.73079 0.76494 0.79365 0.84753 0.89192 0.92395 0.95187 0.97338 0.98972 1.04769 1.07031 1.11057 1.11416 1.19962 1.24131 1.38238 1.65262 5.91589 5.92535 5.94577 8.68546 22.44030 22.57740 22.60803 31.45147 41.48854 217.55971 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 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 -100.67868 -18.76441 -13.98140 -9.96161 -9.94870 -9.93154 -9.15733 -6.98287 -6.96973 -6.96928 -0.93432 -0.80822 -0.75822 -0.67677 -0.61161 -0.52714 -0.46949 -0.46519 -0.41180 -0.40157 -0.37582 -0.37143 -0.33244 -0.32736 -0.28741 -0.24783 -0.24490 -0.22642 -0.18542 -0.02234 0.03214 0.06069 0.10776 0.11941 0.12791 0.13238 0.14905 0.16604 0.17895 0.19191 0.20060 0.22981 0.28181 0.30056 0.32444 0.33431 0.35421 0.36621 0.38495 0.40891 0.45148 0.50081 0.56681 0.61318 0.64183 0.67776 0.71048 0.73079 0.76494 0.79365 0.84753 0.89192 0.92395 0.95187 0.97338 0.98972 1.04769 1.07031 1.11057 1.11416 1.19962 1.24131 1.38238 1.65262 5.91589 5.92535 5.94577 8.68546 22.44030 22.57740 22.60803 31.45147 41.48854 217.55971 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11685 0.00118 -0.00005 0.00008 0.00092 0.00410 0.02729 0.01896 0.01111 -0.00851 -0.00216 -0.00326 -0.00241 -0.00220 -0.00208 -0.00416 0.00349 -0.00280 -0.00068 0.00027 -0.00039 0.00006 0.00019 -0.00973 0.00098 0.00189 -0.00292 -0.00076 0.00073 0.00223 0.00094 0.00215 -0.00352 0.00176 -0.00203 0.00046 0.00226 0.00295 0.00310 -0.00294 -0.00316 -0.00202 -0.00215 -0.00456 -0.00667 -0.00075 0.00812 0.01598 -0.00948 -0.00373 0.00249 0.00509 0.00315 0.00706 0.01050 0.00250 0.00426 -0.00240 -0.00522 0.01056 0.00664 0.00916 0.00872 0.00378 -0.00396 -0.00222 0.00582 0.00185 -0.00041 -0.00343 0.00297 0.11079 -0.00044 -0.00008 -0.00012 0.00016 0.00011 -1.51546 0.67118 0.00000 0.00000 0.00001 0.00001 0.00001 -0.32928 0.00336 -0.00015 0.00023 0.00275 0.01232 0.08202 0.05710 0.03350 -0.02570 -0.00653 -0.00984 -0.00728 -0.00667 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0.07967 0.52655 -0.13740 0.01511 -0.00082 -0.00795 0.00823 0.00950 0.00421 -0.00219 -0.00314 0.00437 0.00139 0.00005 0.00007 0.00154 -0.00038 -0.00017 0.00098 0.00165 0.00007 -0.00089 0.00075 0.00340 0.00628 -0.00144 0.01994 -0.02192 -0.02388 -0.04558 0.09346 0.06943 -0.11618 -0.00680 -0.00731 -0.06207 -0.08536 -0.02947 -0.02585 0.03082 -0.04327 0.00323 -0.02545 -0.19143 -0.61284 0.97342 0.43285 1.05285 -0.23131 -0.01538 -0.13012 0.67605 -0.37928 -0.87264 -0.64246 0.04868 0.17613 -0.02857 0.56022 -0.35095 -0.09299 0.11157 -0.25899 0.19898 -0.59519 -0.85569 0.08367 -0.72831 -0.85827 -0.01520 -0.59622 0.24502 -0.46435 0.04918 0.15766 0.27238 0.46523 1.30704 1.51850 -0.37744 0.20323 0.26553 0.45648 -0.20687 -0.00063 -0.20765 0.21119 -0.09624 0.04177 0.07488 -0.11053 0.00018 -0.03832 0.02812 -0.07717 -0.00229 -0.02227 0.00000 0.00024 -0.00008 0.00001 0.00008 -0.00010 -0.00008 0.00001 -0.00012 0.00007 0.13421 -0.02746 -0.03646 0.08269 0.01205 0.13393 -0.14554 -0.04588 0.03786 0.02260 -0.12309 0.03586 0.00354 0.03684 -0.13011 0.02257 0.01659 0.00842 0.01309 0.00519 0.12227 -0.08310 0.01919 0.02344 -0.01479 -0.02914 0.10391 -0.04138 -0.06331 0.00203 0.02573 0.01774 0.00084 0.00398 0.04365 0.06319 0.06422 -0.07967 -0.02503 0.01854 -0.02102 0.01317 0.07948 -0.13547 -0.26238 0.29437 -0.06848 0.30433 -0.11221 0.32072 -0.28151 0.28325 0.40690 0.15464 0.62012 0.08940 0.60634 -0.53057 0.18881 -0.43398 0.05898 0.11959 0.00869 0.55015 -0.00896 0.00493 0.01469 0.00472 0.00213 0.00699 0.00090 0.00556 -0.02161 0.00119 0.00001 0.00075 0.00050 0.00034 0.00129 0.00004 0.00031 0.00016 0.00013 0.00016 0.01143 -0.01150 -0.01781 0.03193 0.01145 0.07364 -0.09244 -0.02983 0.02764 0.00586 -0.10427 0.02069 -0.00483 0.00368 -0.09434 0.03349 0.01950 0.00572 0.04188 0.04275 0.94176 -0.72328 -0.22619 0.31232 -0.03414 -0.48911 0.92638 -0.30970 -0.42279 -0.06560 -0.08088 0.03529 0.00613 0.14971 -0.07244 0.19381 0.28858 0.00919 -0.42662 0.28200 0.51200 0.07375 0.22220 0.11476 -0.00548 -0.06807 -0.06449 -0.09215 0.42841 -0.68781 1.02287 -1.50623 -0.35653 0.19591 -0.70221 0.09673 -0.17289 0.00546 -0.24117 0.14025 0.05664 0.52139 0.18525 -0.16908 -0.01305 -0.02611 -0.00054 -0.02055 -0.04037 0.03814 0.02028 -0.03127 -0.03198 -0.00400 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74382 1.22405 0.97390 1.01236 1.07973 0.92971 1.80178 1.79546 1.79026 0.22801 0.22841 0.22874 0.90369 0.82473 0.75946 0.98140 0.85601 0.72810 1.13237 0.85947 0.94660 0.91814 1.12543 1.05349 1.25493 0.41561 0.28242 0.45446 1.15925 0.83131 0.82619 0.75913 0.94676 0.92855 1.21542 0.17516 0.17470 0.56802 1.17450 0.81412 0.75176 0.48458 0.84049 0.80235 0.88661 0.02181 0.06935 0.11318 1.17435 0.81432 0.73247 0.62655 0.86986 0.84928 0.90512 0.13377 0.13953 0.20749 1.17447 0.81406 0.73719 0.76793 0.95413 0.85626 0.77637 0.22969 0.14822 0.13242 0.51159 0.28319 0.50899 0.24932 0.51654 0.28068 0.50823 0.21636 0.50766 0.20678 0.50213 0.21635 0.49791 0.21466 0.48981 0.17052 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O N C C C H H H H H H H H -0.089608 -0.442925 -0.584489 0.041219 -0.452741 -0.590738 0.205221 0.241691 0.202784 0.275412 0.285563 0.281517 0.287430 0.339663 0.00000 -1.24035528e+00 -5.16306855e-01 2.82635839e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1527 -1.3123 0.7184 3.4896 -43.0438 -41.4022 -44.3412 0.7478 4.4918 1.5648 -0.1147 1.5269 -1.4122 0.7478 4.4918 1.5648 -27.3054 -43.9310 9.6529 -14.8552 -6.1054 3.0186 2.2360 -11.3432 -0.6949 1.8770 -396.6190 -377.9807 -145.5809 -46.6485 27.3033 -40.6821 37.3927 18.5760 21.7829 -151.2880 -110.1597 -89.8319 5.8857 4.5337 -7.9065 0 -708.7355714 6.845E-9 3.043E-5 -0.0852738,1.1351932,-1.0499194,0.5559827,3.3395175,1.1633583 C01 [X(C3H8Cl1N1O1)] -1.2403553 -0.5163069 0.2826358 @ 0.000013192 0.000037765 -0.000041484 0.000051440 -0.000043529 0.000041232 0.000010014 -0.000036580 0.000020017 -0.000077983 0.000057806 0.000028340 -0.000018995 -0.000011301 0.000004825 -0.000007670 -0.000020861 0.000056609 0.000022553 -0.000004055 0.000002681 0.000039148 -0.000007233 -0.000034252 0.000005439 -0.000015706 -0.000001540 -0.000012011 0.000021617 -0.000011481 -0.000010047 0.000022592 0.000006650 -0.000032127 -0.000039347 -0.000015283 -0.000001334 0.000016907 -0.000064153 0.000018380 0.000021924 0.000007840 101.4912 AuxInfo=1/0/N:6,5,4,1,3,2/rA:14ClONCCCHHHHHHHH/rB:;;s2;s3s4;s1s4;s4;s5;s5;s6;s6;s3;s3;s2;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000148716 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C3H8ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 101.4912 0 1 AuxInfo=1/0/N:6,5,4,1,3,2/rA:14ClONCCCHHHHHHHH/rB:;;s2;s3s4;s1s4;s4;s5;s5;s6;s6;s3;s3;s2;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18032.inp" -scrdir="/scratch/" chk=000148716-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 000148716 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 16 14 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 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 (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| 0.000226 0.000065 0.012184 0.003150 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.007112e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 308.0611929466 84 188 84 29 29 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 101.4912 AuxInfo=1/0/N:6,5,4,1,3,2/rA:14ClONCCCHHHHHHHH/rB:;;s2;s3s4;s1s4;s4;s5;s5;s6;s6;s3;s3;s2;/rC:;;;;;;;;;;;;;; 0.000000 3.341151 0.000000 3.486061 3.787743 0.000000 2.861526 1.470052 2.492751 0.000000 3.183550 2.497766 1.472446 1.550779 0.000000 1.900043 2.406085 2.957376 1.522087 2.581313 0.000000 3.796214 2.133282 2.773677 1.115193 2.172889 2.110716 0.000000 2.858645 2.627460 2.174658 2.160044 1.111213 2.919067 3.069422 0.000000 4.251664 2.797754 2.107781 2.168098 1.107703 3.502978 2.435374 1.789389 0.000000 2.426743 3.363441 2.744356 2.168553 2.923314 1.098236 2.367310 3.459723 3.839098 0.000000 2.431627 2.520924 4.028690 2.171807 3.517057 1.099015 2.562072 3.798553 4.324015 1.821242 0.000000 4.444693 4.563367 1.021476 3.346122 2.122878 3.965430 3.477025 2.760916 2.311000 3.700511 5.022884 0.000000 2.972142 4.198474 1.024083 2.937361 2.101641 2.912592 3.403572 2.414244 2.966335 2.601726 4.005765 1.702614 0.000000 4.149208 0.990581 4.011014 2.026338 2.601901 3.276180 2.477503 2.733407 2.501539 4.141111 3.483643 4.613146 4.583157 0.000000 C3H8ClNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 101.4912 AuxInfo=1/0/N:6,5,4,1,3,2/rA:14ClONCCCHHHHHHHH/rB:;;s2;s3s4;s1s4;s4;s5;s5;s6;s6;s3;s3;s2;/rC:;;;;;;;;;;;;;; 3.0474976 2.2122292 1.5299531 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= 1596 NPrTT= 7652 LenC2= 1555 LenP2D= 5618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 5.50D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 84 84 84 84 84 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -708.602661840527 -708.621116021918 -0.018454181390 -708.732119697650 -0.111003675733 -708.731711850148 0.000407847502 -708.735422233056 -0.003710382908 -708.735496526117 -0.000074293060 -708.735504539864 -0.000008013747 -708.735551753012 -0.000047213148 -708.735551784403 -0.000000031392 -708.735551847822 -0.000000063419 -708.735551881215 -0.000000033393 -708.735551881752 -0.000000000537 -708.735551881772 -0.000000000020 -708.735551881777 -0.000000000005 -708.735551882 14 7.062485284467e+02 -2.291427761606e+03 5.683824883311e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7322151. IVT= 40894 IEndB= 40894 NGot= 939524096 MDV= 933108968 LenX= 933108968 LenY= 933101471 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= 3570 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7302048. 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 3.54D-15 2.22D-09 XBig12= 5.40D+01 2.70D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 3.54D-15 2.22D-09 XBig12= 4.23D+00 5.87D-01. 42 vectors produced by pass 2 Test12= 3.54D-15 2.22D-09 XBig12= 4.41D-02 3.03D-02. 42 vectors produced by pass 3 Test12= 3.54D-15 2.22D-09 XBig12= 1.22D-05 4.30D-04. 21 vectors produced by pass 4 Test12= 3.54D-15 2.22D-09 XBig12= 3.59D-10 2.48D-06. 3 vectors produced by pass 5 Test12= 3.54D-15 2.22D-09 XBig12= 9.87D-15 2.30D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 192 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 51.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 57.214 2.187 50.927 2.557 0.528 46.314 87.770 6.343 75.701 11.807 1.753 75.425 (Enter /mnt/data/applications/G09/g09/l716.exe) PT178.800S 2017-07-22T20:57:13.000+02:00 -100.67868 -18.76441 -13.98139 -9.96161 -9.94870 -9.93154 -9.15733 -6.98287 -6.96973 -6.96928 -0.93432 -0.80822 -0.75822 -0.67677 -0.61161 -0.52714 -0.46950 -0.46519 -0.41180 -0.40157 -0.37583 -0.37143 -0.33245 -0.32736 -0.28742 -0.24783 -0.24490 -0.22642 -0.18542 -0.02234 0.03214 0.06069 0.10776 0.11940 0.12791 0.13237 0.14905 0.16603 0.17894 0.19192 0.20058 0.22981 0.28180 0.30056 0.32444 0.33430 0.35424 0.36621 0.38494 0.40889 0.45146 0.50081 0.56682 0.61316 0.64183 0.67776 0.71047 0.73080 0.76494 0.79365 0.84753 0.89193 0.92396 0.95186 0.97338 0.98971 1.04769 1.07030 1.11057 1.11417 1.19962 1.24131 1.38238 1.65262 5.91585 5.92536 5.94578 8.68546 22.44030 22.57740 22.60804 31.45147 41.48853 217.55971 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O N C C C H H H H H H H H -0.089640 -0.442871 -0.584487 0.041086 -0.452677 -0.590663 0.205220 0.241676 0.202795 0.275395 0.285570 0.281514 0.287418 0.339664 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Cl O N C C C -0.089640 -0.103207 -0.015555 0.246306 -0.008206 -0.029698 0.00000 1.32806548e+00 -3.29448257e-01 1.13057000e-01 5.72136107e+01 2.18715314e+00 5.09274393e+01 2.55692610e+00 5.27826370e-01 4.63142541e+01 -22.4744 -10.2230 -6.5337 0.0031 0.0034 0.0043 76.6649 141.0597 199.2852 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 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 76.6498 141.0362 199.2772 224.7526 238.8446 253.9129 363.9604 467.2333 514.0744 635.4463 657.4618 801.5823 866.7854 958.2701 1018.9099 1065.2159 1108.0659 1114.9192 1188.1481 1216.7611 1264.9705 1291.0564 1311.3660 1364.7661 1391.2158 1423.4753 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