Gaussian 09 GINC-KIMIK2034 CBGUSER 000291893 EM64L-G09RevD.01 10-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 210.4219999999999 0 1 AuxInfo=1/0/N:11,9,8,10,7,6,3,2,1,5,4/CRV:4.3,10.1/rA:20ClClClOO1CCCCC3CHHHHHHHHH/rB:;;;;s1;s2s6;s4s6;s3s7;s4s5;s10;s6;s7;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3711.inp" -scrdir="/scratch/" chk=000291893.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 000291893 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 35 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 3 0 0 0 0 0 0 0 0 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 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 11 11 11 6 7 9 8 10 10 7 8 12 9 13 14 15 16 17 11 18 19 20 1.7882 1.7993 1.7861 1.4483 1.3855 1.2079 1.527 1.5303 1.128 1.5213 1.1243 1.1057 1.1103 1.1101 1.1104 1.4851 1.1035 1.1022 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 1 1 1 7 7 8 2 2 2 6 6 9 4 4 4 6 6 14 3 3 3 7 7 16 4 4 5 10 10 10 18 18 19 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 7 8 12 8 12 12 6 9 13 9 13 13 6 14 15 14 15 15 7 16 17 16 17 17 5 11 11 18 19 20 19 20 20 118.0901 111.7822 107.4394 106.3026 112.1005 108.9854 110.0635 110.1651 107.0435 105.9575 114.2177 108.8985 110.2322 109.3308 109.4915 101.2813 112.0517 113.2777 110.8359 108.4436 107.8512 108.4678 111.6326 112.9374 107.3491 121.1022 108.7888 130.1085 111.3728 111.7376 111.0628 106.263 108.0413 108.1497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 8 8 1 1 1 8 8 8 12 12 12 1 1 1 7 7 7 12 12 12 2 2 2 6 6 6 13 13 13 4 4 4 5 5 5 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 6 14 15 5 11 2 9 13 2 9 13 2 9 13 4 14 15 4 14 15 4 14 15 3 16 17 3 16 17 3 16 17 18 19 20 18 19 20 73.5536 -49.555 -166.6429 -0.6698 179.5393 69.0903 -51.4103 -175.1062 -51.6137 -172.1143 64.1898 -173.7052 65.7943 -57.9017 59.8608 -178.5643 -52.2624 -176.9528 -55.3779 70.924 -55.4784 66.0965 -167.6016 170.0465 51.3682 -69.7066 -67.7286 173.593 52.5182 55.2467 -63.4316 175.4935 59.8739 -58.7973 -179.6551 -119.892 121.4367 0.579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 120 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= 4656 NPrTT= 21991 LenC2= 4158 LenP2D= 13204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.95D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00317 0.00480 0.00607 0.00876 0.01100 0.02069 0.03457 0.04039 0.04245 0.04912 0.05045 0.05323 0.05412 0.05834 0.05954 0.07491 0.07600 0.09470 0.10516 0.11582 0.13874 0.15230 0.15711 0.16027 0.16042 0.16596 0.17243 0.17869 0.17980 0.22095 0.22605 0.23286 0.24034 0.24997 0.25378 0.26074 0.27253 0.27730 0.29626 0.30261 0.31057 0.31475 0.31766 0.32581 0.32640 0.32951 0.33076 0.33308 0.33458 0.33535 0.34150 0.39753 0.48983 0.93531 RFO step: Lambda=-1.50170949D-07. 1 2 0.00094546 0.00000050 0.00000082 0.00000072 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.57876 3.60842 3.57530 2.79557 2.66013 2.36481 2.89129 2.89630 2.08417 2.88338 2.08592 2.09182 2.07640 2.07492 2.07559 2.85162 2.08604 2.08536 2.07704 2.02235 1.93827 1.90842 1.82022 1.97442 1.87930 1.93706 1.93334 1.83879 1.81385 2.03315 1.89813 1.93368 1.94982 1.90810 1.83036 1.90169 1.94373 1.92941 1.89723 1.84683 1.85787 1.94491 1.95741 1.95315 2.13736 1.92479 2.22103 1.91858 1.92348 1.91652 1.87031 1.91646 1.91802 1.37819 -0.72810 -2.79722 -0.00562 3.13563 1.19717 -0.90355 -3.10303 -0.95643 -3.05715 1.02656 -3.10339 1.07908 -1.12040 1.17403 -2.99912 -0.86631 -2.93919 -0.82916 1.30366 -0.82455 1.28548 -2.86490 3.00182 0.97316 -1.23192 -1.13086 3.12367 0.91858 1.05071 -0.97796 3.10015 1.05305 -1.00462 -3.11991 -2.08890 2.13661 0.02132 -0.00001 0.00009 0.00004 0.00002 0.00015 0.00016 -0.00004 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00005 0.00000 0.00000 -0.00001 -0.00004 -0.00001 0.00005 -0.00002 -0.00005 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00022 0.00008 0.00025 -0.00005 -0.00002 0.00009 -0.00009 -0.00014 0.00003 0.00002 0.00001 0.00000 0.00004 -0.00003 0.00000 0.00003 -0.00001 0.00000 -0.00002 -0.00003 -0.00016 0.00010 -0.00020 -0.00004 0.00003 0.00026 -0.00001 -0.00004 -0.00011 -0.00008 0.00012 0.00011 -0.00007 -0.00012 0.00005 -0.00002 0.00007 0.00008 0.00005 -0.00011 -0.00004 -0.00001 -0.00005 0.00015 -0.00003 0.00008 -0.00004 0.00000 -0.00002 -0.00011 0.00001 0.00009 0.00004 0.00018 0.00033 0.00026 -0.00053 -0.00036 0.00071 0.00082 0.00063 0.00073 0.00084 0.00065 0.00040 0.00052 0.00033 -0.00005 -0.00025 -0.00011 -0.00020 -0.00041 -0.00027 0.00000 -0.00021 -0.00007 0.00011 0.00022 0.00007 0.00002 0.00012 -0.00002 0.00021 0.00032 0.00017 -0.00037 -0.00036 -0.00032 -0.00018 -0.00017 -0.00013 -0.00013 0.00044 0.00002 0.00014 0.00029 0.00003 -0.00002 0.00022 0.00000 -0.00014 -0.00004 -0.00001 -0.00004 -0.00002 -0.00004 0.00008 0.00002 0.00000 0.00000 -0.00009 0.00016 0.00003 0.00005 -0.00004 -0.00007 -0.00014 -0.00003 -0.00006 -0.00005 0.00008 0.00001 0.00004 -0.00002 0.00005 0.00008 0.00003 -0.00008 -0.00005 -0.00012 0.00014 0.00001 -0.00002 -0.00001 0.00001 0.00007 -0.00004 -0.00003 -0.00017 -0.00003 0.00009 0.00006 -0.00006 0.00010 -0.00050 -0.00055 -0.00056 -0.00029 -0.00020 0.00056 0.00060 0.00048 0.00042 0.00046 0.00034 0.00066 0.00071 0.00059 0.00036 0.00042 0.00033 0.00057 0.00063 0.00054 0.00035 0.00041 0.00032 -0.00003 -0.00011 -0.00010 -0.00006 -0.00015 -0.00013 0.00005 -0.00004 -0.00002 0.00156 0.00161 0.00144 0.00165 0.00170 0.00153 0.00009 0.00052 0.00027 0.00009 0.00027 0.00013 -0.00010 0.00008 0.00003 -0.00012 -0.00003 -0.00001 0.00000 -0.00005 -0.00004 0.00012 0.00001 -0.00001 -0.00003 -0.00012 0.00000 0.00013 -0.00015 -0.00008 -0.00004 0.00012 -0.00004 -0.00010 -0.00016 0.00000 0.00013 0.00015 -0.00009 -0.00007 0.00013 0.00001 -0.00001 0.00004 -0.00007 0.00003 -0.00003 -0.00004 -0.00006 0.00016 0.00004 0.00003 -0.00007 -0.00016 -0.00005 -0.00002 0.00007 0.00003 0.00014 -0.00032 -0.00022 -0.00030 -0.00082 -0.00056 0.00127 0.00143 0.00112 0.00114 0.00131 0.00099 0.00107 0.00123 0.00092 0.00031 0.00017 0.00022 0.00036 0.00022 0.00027 0.00035 0.00021 0.00025 0.00008 0.00011 -0.00003 -0.00004 -0.00002 -0.00016 0.00026 0.00028 0.00015 0.00120 0.00125 0.00112 0.00147 0.00153 0.00140 3.57885 3.60893 3.57556 2.79566 2.66040 2.36494 2.89119 2.89638 2.08421 2.88326 2.08589 2.09181 2.07640 2.07487 2.07555 2.85173 2.08605 2.08536 2.07702 2.02223 1.93827 1.90856 1.82008 1.97434 1.87925 1.93718 1.93330 1.83869 1.81368 2.03316 1.89826 1.93382 1.94973 1.90803 1.83049 1.90170 1.94372 1.92944 1.89716 1.84686 1.85784 1.94488 1.95735 1.95331 2.13740 1.92483 2.22096 1.91841 1.92343 1.91651 1.87038 1.91650 1.91815 1.37787 -0.72833 -2.79752 -0.00644 3.13507 1.19843 -0.90212 -3.10191 -0.95529 -3.05584 1.02755 -3.10232 1.08031 -1.11948 1.17435 -2.99895 -0.86609 -2.93882 -0.82893 1.30393 -0.82421 1.28568 -2.86464 3.00191 0.97327 -1.23195 -1.13090 3.12364 0.91842 1.05097 -0.97767 3.10029 1.05425 -1.00337 -3.11879 -2.08743 2.13814 0.02272 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000031 0.003070 0.000946 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.193356e-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 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 11 11 11 6 7 9 8 10 10 7 8 12 9 13 14 15 16 17 11 18 19 20 1.8938 1.9095 1.892 1.4794 1.4077 1.2514 1.53 1.5327 1.1029 1.5258 1.1038 1.1069 1.0988 1.098 1.0984 1.509 1.1039 1.1035 1.0991 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 1 1 1 7 7 8 2 2 2 6 6 9 4 4 4 6 6 14 3 3 3 7 7 16 4 4 5 10 10 10 18 18 19 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 7 8 12 8 12 12 6 9 13 9 13 13 6 14 15 14 15 15 7 16 17 16 17 17 5 11 11 18 19 20 19 20 20 115.872 111.0548 109.3445 104.2912 113.1259 107.6757 110.9851 110.7721 105.3546 103.9257 116.491 108.7548 110.7916 111.7163 109.3261 104.872 108.9588 111.3673 110.5468 108.7034 105.8155 106.4479 111.4354 112.1513 111.9072 122.4618 110.2825 127.2556 109.9263 110.2075 109.8087 107.1609 109.8053 109.8943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 8 8 1 1 1 8 8 8 12 12 12 1 1 1 7 7 7 12 12 12 2 2 2 6 6 6 13 13 13 4 4 4 5 5 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 8 8 8 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 6 14 15 5 11 2 9 13 2 9 13 2 9 13 4 14 15 4 14 15 4 14 15 3 16 17 3 16 17 3 16 17 18 19 20 18 19 78.9646 -41.7172 -160.2691 -0.3219 179.6585 68.5925 -51.7697 -177.7904 -54.7995 -175.1618 58.8175 -177.8111 61.8267 -64.194 67.2672 -171.8371 -49.6358 -168.403 -47.5072 74.694 -47.2434 73.6523 -164.1465 171.9918 55.7581 -70.5839 -64.7934 178.9728 52.6308 60.201 -56.0328 177.6252 60.3354 -57.5603 -178.7578 -119.6853 122.419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.4219999999999 AuxInfo=1/0/N:11,9,8,10,7,6,3,2,1,5,4/CRV:4.3,10.1/rA:20ClClClOO1CCCCC3CHHHHHHHHH/rB:;;;;s1;s2s6;s4s6;s3s7;s4s5;s10;s6;s7;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.392427 0.000000 3.942886 4.289920 0.000000 2.986138 4.405757 5.452987 0.000000 4.194008 5.417850 4.937839 2.260013 0.000000 1.788190 2.731885 3.221909 2.430362 3.043885 0.000000 2.748768 1.799264 2.687722 3.795917 4.177082 1.526968 0.000000 2.679471 3.050147 4.635343 1.448315 2.702428 1.530277 2.536069 0.000000 3.119320 2.675138 1.786089 4.988543 5.191163 2.559665 1.521326 3.907380 0.000000 3.804919 5.412880 5.529070 1.385478 1.207931 3.062254 4.431632 2.430397 5.506753 0.000000 4.644485 6.686785 6.765759 2.334639 2.444601 4.343484 5.799881 3.699050 6.791130 1.485115 0.000000 2.366932 3.727289 2.833131 2.663294 2.430962 1.127977 2.173624 2.190527 2.861708 2.748596 4.030273 0.000000 3.732912 2.369303 2.841207 4.107112 4.028865 2.169720 1.124271 2.813142 2.182064 4.530945 5.991380 2.482385 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-0.00013 -0.01761 0.00369 -0.00684 0.00469 -0.01098 -0.01936 0.01151 -0.02582 -0.06833 0.02091 0.00447 -0.01277 -0.07898 -0.09631 -0.00906 -0.03791 -0.00372 0.00254 -0.00494 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 0.97395 1.01163 1.08216 0.92859 1.80279 1.79744 1.78836 0.22717 0.22786 0.22844 0.92550 0.85505 0.74142 0.94748 0.84080 0.63147 0.74382 1.22404 0.97404 1.01157 1.08245 0.93191 1.80171 1.79224 1.79447 0.22734 0.22831 0.22791 0.91064 0.78857 0.81933 0.93741 0.73806 0.75626 0.74382 1.22405 0.97376 1.01210 1.08353 0.92093 1.80248 1.79495 1.79106 0.22730 0.22793 0.22817 0.92004 0.82449 0.77617 0.95274 0.79073 0.69914 1.13235 0.85933 0.94997 0.87557 1.07768 1.17301 1.19329 0.26082 0.35776 0.34192 1.13244 0.85923 0.97297 0.83707 1.20607 1.10358 1.10486 0.37422 0.38939 0.23877 1.17439 0.81400 0.72359 0.70308 0.89349 0.88074 0.81984 0.07420 0.16597 0.11197 1.17445 0.81396 0.72411 0.71905 0.89083 0.81550 0.87079 0.07286 0.09472 0.21836 1.17440 0.81413 0.74722 0.60395 0.73460 0.86730 0.99318 0.01999 0.08835 0.25055 1.17436 0.81408 0.72723 0.77548 0.92396 0.85559 0.85477 0.17329 0.14781 0.14975 1.17459 0.81400 0.81499 0.18923 0.86974 0.76775 0.83225 0.05649 0.11441 0.07323 1.17413 0.81432 0.72553 0.71496 0.88711 0.92881 0.94645 0.16001 0.20323 0.21779 0.49382 0.15398 0.49896 0.18306 0.50900 0.25260 0.50542 0.22264 0.50467 0.20144 0.49994 0.20553 0.50159 0.23803 0.50267 0.24246 0.50462 0.25291 0.8980 0.9269 0.4185 1.3567 -76.5242 -86.7667 -94.1878 -2.9329 2.2581 -3.5294 9.3021 -0.9405 -8.3616 -2.9329 2.2581 -3.5294 155.3193 32.1468 9.1276 58.9414 2.3913 10.0622 38.3028 16.6191 0.8865 6.1986 -2446.7805 -747.5556 -695.5898 19.1899 -63.6771 67.4406 -110.7847 -43.7743 -116.9432 -579.7313 -600.9773 -225.2199 -67.2767 -21.5353 18.8443 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.4219999999999 AuxInfo=1/0/N:11,9,8,10,7,6,3,2,1,5,4/CRV:4.3,10.1/rA:20ClClClOO1CCCCC3CHHHHHHHHH/rB:;;;;s1;s2s6;s4s6;s3s7;s4s5;s10;s6;s7;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.513657 0.000000 4.066496 4.482957 0.000000 3.242456 4.615603 5.506448 0.000000 4.615889 5.507502 4.982982 2.332079 0.000000 1.893797 2.838895 3.304626 2.493071 3.192450 0.000000 2.830072 1.909492 2.785514 3.852897 4.165957 1.530005 0.000000 2.803287 3.188173 4.705036 1.479354 2.738762 1.532655 2.555764 0.000000 3.218556 2.741762 1.891966 5.087583 5.246988 2.598403 1.525821 3.949436 0.000000 4.184138 5.566135 5.554991 1.407681 1.251405 3.165541 4.446309 2.446930 5.585544 0.000000 5.086114 6.929640 6.772384 2.394032 2.475777 4.474477 5.862438 3.765729 6.918967 1.509010 0.000000 2.415372 3.808344 2.847039 2.674572 2.673557 1.102897 2.140562 2.185437 2.844916 2.856047 4.111784 0.000000 3.806367 2.424683 2.968266 4.076235 3.876123 2.155303 1.103820 2.781735 2.177671 4.421725 5.913600 2.483515 0.000000 3.786924 3.353311 4.829738 2.120778 2.480112 2.162579 2.702182 1.106946 4.184341 2.602228 4.035175 2.604051 2.471318 0.000000 2.902900 2.887996 5.414243 2.056749 3.766213 2.187126 2.947444 1.098786 4.323514 3.302711 4.432645 3.090972 3.328755 1.812852 0.000000 4.217141 2.869716 2.432587 5.990772 6.048757 3.539519 2.181343 4.734467 1.098000 6.485510 7.875607 3.838274 2.511628 4.807164 5.019731 0.000000 2.746803 3.026692 2.441862 5.271103 5.776933 2.845375 2.190506 4.257013 1.098354 5.914050 7.126064 3.169918 3.103985 4.736638 4.486887 1.819866 0.000000 4.738191 7.103134 6.751837 2.663862 3.174481 4.530059 6.015484 4.064427 6.918644 2.152000 1.103886 4.144964 6.247642 4.579292 4.660183 7.944451 6.964379 0.000000 5.590000 7.218860 7.638764 2.646620 3.190798 5.037719 6.404271 4.049986 7.585169 2.155295 1.103527 4.876293 6.453341 4.293725 4.499642 8.509886 7.777948 1.776286 0.000000 5.941614 7.707812 7.088592 3.340252 2.639411 5.186242 6.487759 4.582682 7.479836 2.146932 1.099125 4.649556 6.411093 4.676436 5.357524 8.411114 7.769287 1.802453 1.803143 0.000000 0.8166422 0.4098715 0.3482568 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= 148 148 148 148 148 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 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= 4656 NPrTT= 21991 LenC2= 4132 LenP2D= 13043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.29D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 148 148 148 148 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1763.74623879831 -1763.72812700012 0.018111798194 -1763.84449997760 -0.116372977478 -1763.84621072214 -0.001710744548 -1763.92392927628 -0.077718554137 -1763.92559432129 -0.001665045003 -1763.92574353798 -0.000149216693 -1763.92576226466 -0.000018726677 -1763.92596087696 -0.000198612300 -1763.92596093609 -0.000000059138 -1763.92596101950 -0.000000083408 -1763.92596114406 -0.000000124561 -1763.92596118049 -0.000000036424 -1763.92596118127 -0.000000000779 -1763.92596118132 -0.000000000057 -1763.92596118133 -0.000000000006 -1763.92596118 16 1.758975367203e+03 -6.072903515736e+03 1.602311572378e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 939524096 MDV= 871823365 LenX= 871823365 LenY= 871799820 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.53305082e-01 3.64667549e-01 1.64655607e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 17 17 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.005722734 -0.023775797 0.032952785 -0.010970719 0.028922974 0.024165638 0.002335333 -0.026218731 -0.028341235 0.013807586 0.001576625 0.018888010 -0.018591669 -0.003962751 -0.066972609 0.008339146 0.008678898 -0.035013302 0.005704043 -0.011204174 -0.025927155 0.001611667 0.008727647 0.004076949 -0.019636952 0.015335257 0.023636829 0.015053006 0.003091011 0.048749064 0.018957147 -0.012615267 -0.000284889 -0.005175642 0.012092436 0.009596899 -0.000782353 -0.007293792 0.009836236 -0.003821184 -0.000186606 -0.001604508 -0.007146772 -0.001712743 -0.008157648 0.006914157 -0.000181846 -0.000856969 0.004872241 0.004501091 -0.004370346 -0.002706057 0.000935570 0.000347174 -0.001587942 0.002512869 0.000299839 -0.001452301 0.000777329 -0.001020761 0.066972609 0.017034653 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1763.94512697172 -1763.94514181420 -0.000014842477 -1763.94514179971 0.000000014485 -1763.94514197988 -0.000000180170 -1763.94514199821 -0.000000018330 -1763.94514200527 -0.000000007059 -1763.94514200653 -0.000000001262 -1763.94514200658 -0.000000000045 -1763.94514200659 -0.000000000013 -1763.94514201 9 1.758263559148e+03 -6.015378655322e+03 1.573986372781e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 939524096 MDV= 871823365 LenX= 871823365 LenY= 871799820 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= 11628 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.713072 -100.707005 -100.701552 -18.821174 -18.777508 -10.046022 -10.005100 -9.993481 -9.982339 -9.980636 -9.918560 -9.191627 -9.185535 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1.090051 1.103082 1.133145 1.149028 1.175080 1.217151 1.281925 1.296102 1.623026 1.697857 5.863991 5.882911 5.887273 5.896219 5.902833 5.914881 5.918589 5.929279 5.942671 8.589451 8.673483 8.734762 22.350320 22.394740 22.517149 22.565548 22.595296 22.602250 41.486177 41.508068 217.454254 217.553805 217.613228 137.017081 137.017140 137.017057 29.115792 29.117115 15.958113 15.958595 15.957973 15.958144 15.957162 15.954747 21.398494 21.398486 21.398285 20.479868 20.479787 20.479550 20.497134 20.498178 20.497348 20.498247 20.497179 20.497871 2.476527 2.810945 1.881502 2.500251 2.885008 1.991229 2.364240 2.033567 1.735290 1.751114 1.715559 1.152128 1.276816 1.640032 1.712974 1.484980 1.431595 1.800137 1.294783 1.447150 1.409857 1.913129 1.822594 1.802129 2.170391 2.377023 2.310819 2.367182 2.383193 2.326549 2.363342 2.405978 2.444420 2.694724 2.269680 2.487994 2.343136 2.203486 1.350761 1.381923 1.312324 1.247683 1.273492 1.407536 1.530797 1.318010 1.234032 1.318797 1.760045 1.381490 1.882092 1.682411 1.565964 1.341264 1.531266 1.200301 1.627700 1.494356 1.786634 1.895331 1.487358 1.955981 2.048221 2.186496 2.118095 2.103300 2.079700 2.325308 2.510341 2.219627 2.779718 2.440215 3.186621 3.196287 2.986385 2.617720 2.975180 3.049148 3.163427 3.136418 3.117793 2.923233 3.121939 3.060974 2.838966 2.777252 3.028973 2.974305 3.187749 2.929754 2.999884 3.225250 3.171641 3.516997 2.846782 2.590419 2.727230 2.659755 3.056381 2.656255 2.947534 3.158699 2.779527 2.983308 5.176489 5.089304 16.525048 16.521331 16.549570 16.544060 16.544300 16.531768 16.540939 16.520925 16.554726 34.732222 34.782405 34.783677 57.405585 57.414092 57.405087 57.386796 57.381359 57.379959 105.847059 105.846707 561.647155 561.750091 561.820263 1.758263559148D+03 PT715.100S 2018-04-10T16:29:27.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl Cl O O C C C C C C H H H H H H H H H 0.022022 0.009914 0.006599 -0.221696 -0.218607 -0.361270 -0.394622 -0.293661 -0.596321 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0.84186 0.86788 0.87706 0.89032 0.91979 0.93712 0.98213 1.02069 1.03795 1.04435 1.09005 1.10308 1.13315 1.14903 1.17508 1.21715 1.28192 1.29610 1.62303 1.69786 5.86399 5.88291 5.88727 5.89622 5.90283 5.91488 5.91859 5.92928 5.94267 8.58945 8.67348 8.73476 22.35032 22.39474 22.51715 22.56555 22.59530 22.60225 41.48618 41.50807 217.45425 217.55381 217.61323 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71307 -100.70701 -100.70155 -18.82117 -18.77751 -10.04602 -10.00510 -9.99348 -9.98234 -9.98064 -9.91856 -9.19163 -9.18554 -9.18028 -7.01744 -7.01144 -7.00613 -7.00401 -7.00337 -6.99783 -6.99722 -6.99248 -6.99207 -1.02453 -0.94736 -0.83467 -0.78248 -0.76858 -0.71945 -0.69361 -0.66946 -0.61641 -0.54922 -0.52296 -0.47936 -0.46448 -0.44866 -0.43137 -0.42290 -0.41965 -0.40198 -0.39186 -0.37921 -0.36815 -0.36304 -0.34785 -0.33984 -0.31840 -0.28587 -0.28125 -0.27797 -0.27519 -0.27003 -0.26618 -0.26255 -0.24345 -0.08095 -0.06185 -0.04578 -0.01625 0.03132 0.07157 0.08739 0.09661 0.10981 0.11630 0.12512 0.13688 0.14512 0.15752 0.16431 0.17189 0.17419 0.18964 0.20068 0.23568 0.24141 0.25146 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0.22753 0.22805 0.22903 0.91228 0.86651 0.71298 0.95793 0.89530 0.64685 0.74384 1.22401 0.97434 1.01184 1.08494 0.93295 1.80085 1.78994 1.79623 0.22770 0.22890 0.22815 0.89622 0.75383 0.83700 0.94264 0.73528 0.82607 0.74384 1.22402 0.97412 1.01223 1.08479 0.92789 1.80200 1.79168 1.79345 0.22764 0.22861 0.22841 0.91037 0.77769 0.80109 0.96402 0.76383 0.78816 1.13243 0.85926 0.95462 0.89432 1.06290 1.18251 1.16483 0.27144 0.38033 0.33008 1.13254 0.85916 0.97642 0.85935 1.20846 1.08565 1.08146 0.39176 0.39799 0.25522 1.17450 0.81397 0.72966 0.70648 0.88443 0.89728 0.76687 0.05345 0.16704 0.10844 1.17455 0.81396 0.73098 0.70941 0.88454 0.77479 0.87119 0.07536 0.09587 0.19655 1.17440 0.81415 0.74708 0.61279 0.72512 0.86658 0.99868 0.01475 0.09764 0.22778 1.17447 0.81404 0.73325 0.77940 0.91162 0.80642 0.86763 0.14903 0.13138 0.18922 1.17471 0.81402 0.81595 0.22533 0.85737 0.74954 0.81110 0.06834 0.12788 0.06322 1.17416 0.81433 0.72686 0.71830 0.87378 0.92318 0.95256 0.15342 0.19645 0.21569 0.50250 0.16202 0.50583 0.18026 0.50637 0.25723 0.50873 0.21274 0.50778 0.19856 0.50338 0.19756 0.50168 0.24187 0.50223 0.24525 0.50474 0.24735 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl Cl O O C C C C C C H H H H H H H H H -0.033692 -0.034732 -0.043857 -0.232704 -0.248009 -0.302121 -0.327201 -0.278968 -0.556460 0.292548 -0.748720 0.335482 0.313907 0.236399 0.278528 0.293656 0.299067 0.256449 0.252518 0.247909 0.00000 4.37686584e-01 3.47604497e-01 5.33066244e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1125 0.8835 0.1355 1.4271 -76.1249 -87.6612 -95.3742 -3.6918 2.8583 -2.7936 10.2619 -1.2744 -8.9875 -3.6918 2.8583 -2.7936 164.5030 29.6115 -1.8079 64.4460 1.7297 2.9194 40.0909 16.5900 -2.3347 8.3297 -2515.4086 -816.9596 -773.6434 11.0020 -29.8973 62.8854 -109.7938 -14.9738 -119.5991 -612.7312 -625.3155 -250.4650 -66.5664 -13.9784 15.0337 0 -1763.945142 5.187E-9 4.248E-5 7.6294359,-0.9474838,-6.6819521,-2.744771,2.1250733,-2.0769605 C01 [X(C6H9Cl3O2)] 0.4376866 0.3476045 0.0533066 @ -0.000013952 -0.000003739 -0.000016831 -0.000019170 0.000081426 0.000041239 0.000005724 -0.000041805 -0.000009952 -0.000041105 0.000049509 0.000129569 -0.000073355 -0.000031456 -0.000147108 -0.000019835 -0.000025500 0.000036730 0.000053857 -0.000075761 -0.000076268 -0.000008891 0.000079383 -0.000020739 -0.000030048 0.000004947 0.000047235 0.000078057 -0.000014114 0.000012133 0.000099428 -0.000034648 -0.000006875 -0.000012925 -0.000018322 -0.000007101 -0.000006529 -0.000001899 0.000007261 0.000006352 -0.000010849 -0.000011030 -0.000010888 0.000012298 -0.000004168 0.000024146 -0.000002450 0.000012266 0.000019327 0.000007730 0.000012140 -0.000018624 0.000000253 -0.000008121 -0.000019294 0.000011046 0.000008173 -0.000012275 0.000013953 0.000001445 210.4219999999999 AuxInfo=1/0/N:11,9,8,10,7,6,3,2,1,5,4/CRV:4.3,10.1/rA:20ClClClOO1CCCCC3CHHHHHHHHH/rB:;;;;s1;s2s6;s4s6;s3s7;s4s5;s10;s6;s7;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000291893 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H9Cl3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.4219999999999 0 1 AuxInfo=1/0/N:11,9,8,10,7,6,3,2,1,5,4/CRV:4.3,10.1/rA:20ClClClOO1CCCCC3CHHHHHHHHH/rB:;;;;s1;s2s6;s4s6;s3s7;s4s5;s10;s6;s7;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4200.inp" -scrdir="/scratch/" chk=000291893-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 000291893 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 35 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 3 0 0 0 0 0 0 0 0 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| 0.000146 0.000049 0.154426 0.038341 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.482483e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 919.1835333705 152 336 152 56 56 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 0 210.4219999999999 AuxInfo=1/0/N:11,9,8,10,7,6,3,2,1,5,4/CRV:4.3,10.1/rA:20ClClClOO1CCCCC3CHHHHHHHHH/rB:;;;;s1;s2s6;s4s6;s3s7;s4s5;s10;s6;s7;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.513657 0.000000 4.066496 4.482957 0.000000 3.242457 4.615603 5.506448 0.000000 4.615890 5.507502 4.982982 2.332079 0.000000 1.893797 2.838896 3.304625 2.493071 3.192450 0.000000 2.830073 1.909491 2.785514 3.852897 4.165958 1.530005 0.000000 2.803288 3.188173 4.705036 1.479353 2.738762 1.532655 2.555765 0.000000 3.218556 2.741763 1.891965 5.087584 5.246989 2.598404 1.525822 3.949437 0.000000 4.184138 5.566135 5.554991 1.407681 1.251405 3.165541 4.446309 2.446929 5.585544 0.000000 5.086114 6.929640 6.772384 2.394032 2.475777 4.474476 5.862438 3.765728 6.918967 1.509010 0.000000 2.415372 3.808344 2.847038 2.674572 2.673558 1.102898 2.140563 2.185437 2.844916 2.856048 4.111784 0.000000 3.806368 2.424684 2.968266 4.076235 3.876122 2.155303 1.103820 2.781735 2.177672 4.421724 5.913600 2.483514 0.000000 3.786925 3.353311 4.829738 2.120778 2.480113 2.162579 2.702182 1.106946 4.184342 2.602228 4.035175 2.604052 2.471318 0.000000 2.902901 2.887996 5.414244 2.056750 3.766213 2.187127 2.947444 1.098786 4.323515 3.302711 4.432645 3.090973 3.328755 1.812852 0.000000 4.217142 2.869717 2.432587 5.990773 6.048758 3.539520 2.181343 4.734468 1.098001 6.485510 7.875607 3.838274 2.511628 4.807165 5.019732 0.000000 2.746804 3.026692 2.441862 5.271103 5.776933 2.845375 2.190506 4.257014 1.098354 5.914050 7.126065 3.169918 3.103985 4.736639 4.486888 1.819865 0.000000 4.738191 7.103134 6.751837 2.663862 3.174481 4.530058 6.015485 4.064427 6.918644 2.152000 1.103886 4.144965 6.247642 4.579292 4.660183 7.944452 6.964379 0.000000 5.590000 7.218860 7.638764 2.646620 3.190798 5.037719 6.404272 4.049985 7.585169 2.155295 1.103527 4.876293 6.453340 4.293725 4.499642 8.509886 7.777948 1.776286 0.000000 5.941615 7.707812 7.088592 3.340252 2.639410 5.186242 6.487760 4.582682 7.479836 2.146932 1.099125 4.649557 6.411092 4.676437 5.357524 8.411115 7.769288 1.802454 1.803142 0.000000 C6H9Cl3O2 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 0 210.4219999999999 AuxInfo=1/0/N:11,9,8,10,7,6,3,2,1,5,4/CRV:4.3,10.1/rA:20ClClClOO1CCCCC3CHHHHHHHHH/rB:;;;;s1;s2s6;s4s6;s3s7;s4s5;s10;s6;s7;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.8166421 0.4098715 0.3482568 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= 4656 NPrTT= 21991 LenC2= 4132 LenP2D= 13043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.29D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 148 148 148 148 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1763.76298200899 -1763.70122502311 0.061756985887 -1763.84293154941 -0.141706526302 -1763.83581320760 0.007118341807 -1763.94037091002 -0.104557702415 -1763.94473977474 -0.004368864727 -1763.94511008694 -0.000370312195 -1763.94513682390 -0.000026736961 -1763.94513818497 -0.000001361068 -1763.94514701050 -0.000008825534 -1763.94514713893 -0.000000128429 -1763.94514699537 0.000000143556 -1763.94514719659 -0.000000201221 -1763.94514721591 -0.000000019318 -1763.94514721607 -0.000000000155 -1763.94514721608 -0.000000000010 -1763.94514721612 -0.000000000037 -1763.94514722 17 1.758263532679e+03 -6.015378650912e+03 1.573986437646e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491692. IVT= 89974 IEndB= 89974 NGot= 939524096 MDV= 871823117 LenX= 871823117 LenY= 871799572 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= 11628 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= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407865. 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= 11628 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= 8.53D-15 1.59D-09 XBig12= 1.53D+02 4.48D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.53D-15 1.59D-09 XBig12= 4.45D+01 9.83D-01. 60 vectors produced by pass 2 Test12= 8.53D-15 1.59D-09 XBig12= 3.09D-01 6.85D-02. 60 vectors produced by pass 3 Test12= 8.53D-15 1.59D-09 XBig12= 2.17D-04 1.55D-03. 47 vectors produced by pass 4 Test12= 8.53D-15 1.59D-09 XBig12= 1.99D-08 1.81D-05. 3 vectors produced by pass 5 Test12= 8.53D-15 1.59D-09 XBig12= 1.01D-12 8.90D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 290 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.778 -8.112 107.108 -2.761 -1.872 82.859 132.120 -19.140 207.445 -6.579 -18.275 151.713 (Enter /mnt/data/applications/G09/g09/l716.exe) PT614.300S 2018-04-10T16:32:08.000+02:00 -100.71306 -100.70700 -100.70155 -18.82117 -18.77751 -10.04602 -10.00510 -9.99349 -9.98234 -9.98063 -9.91856 -9.19162 -9.18553 -9.18028 -7.01743 -7.01143 -7.00613 -7.00400 -7.00336 -6.99783 -6.99722 -6.99248 -6.99207 -1.02453 -0.94736 -0.83466 -0.78248 -0.76857 -0.71945 -0.69361 -0.66946 -0.61641 -0.54922 -0.52296 -0.47936 -0.46448 -0.44866 -0.43136 -0.42290 -0.41965 -0.40198 -0.39186 -0.37921 -0.36814 -0.36304 -0.34785 -0.33984 -0.31840 -0.28587 -0.28124 -0.27797 -0.27519 -0.27003 -0.26618 -0.26255 -0.24345 -0.08095 -0.06185 -0.04578 -0.01625 0.03132 0.07157 0.08739 0.09661 0.10981 0.11630 0.12512 0.13688 0.14512 0.15752 0.16432 0.17189 0.17419 0.18964 0.20067 0.23568 0.24141 0.25146 0.25601 0.26085 0.28681 0.29580 0.30793 0.33744 0.34686 0.35677 0.36168 0.37171 0.39754 0.41038 0.43155 0.45747 0.47671 0.51763 0.57308 0.59158 0.59802 0.61814 0.64317 0.67037 0.68191 0.68720 0.69659 0.73140 0.73356 0.74334 0.76863 0.81330 0.82352 0.84186 0.86787 0.87706 0.89033 0.91978 0.93713 0.98214 1.02071 1.03795 1.04435 1.09006 1.10308 1.13316 1.14903 1.17508 1.21715 1.28193 1.29610 1.62303 1.69785 5.86402 5.88293 5.88728 5.89619 5.90284 5.91491 5.91863 5.92928 5.94269 8.58946 8.67348 8.73477 22.35032 22.39474 22.51715 22.56555 22.59529 22.60225 41.48618 41.50806 217.45426 217.55380 217.61323 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 Cl Cl O O C C C C C C H H H H H H H H H -0.033695 -0.034727 -0.043878 -0.232696 -0.248008 -0.302130 -0.327153 -0.279018 -0.556479 0.292540 -0.748694 0.335486 0.313898 0.236410 0.278555 0.293652 0.299064 0.256452 0.252517 0.247906 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl Cl O O C C C C C C -0.033695 -0.034727 -0.043878 -0.232696 -0.248008 0.033356 -0.013255 0.235947 0.036237 0.292540 0.008180 0.00000 -4.06171733e-01 -3.11488425e-01 -2.30879114e-01 1.01777537e+02 -8.11239049e+00 1.07107989e+02 -2.76069106e+00 -1.87245720e+00 8.28592266e+01 -4.2262 -0.0026 -0.0015 -0.0011 7.9465 8.1928 28.0057 33.4360 39.9550 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 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