Gaussian 09 GINC-KIMIK2020 CBGUSER 000277518 EM64L-G09RevD.01 20-Mar-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 376.79319999999996 0 1 AuxInfo=1/0/N:15,16,13,14,18,17,4,5,6,1,2,3,12,11,9,10,7,8/E:(7,8,9)(10,11,12)(15,16)(17,18)/CRV:15.1,16.1,17.1,18.1/rA:24ClClClClClClO1O1O1O1NNCCCCCCHHHHHH/rB:;;;;;;;;;s7s8;s9s10;;s11s13;s14;s12s13;s1s2s3s13;s4s5s6s15;s13;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15353.inp" -scrdir="/scratch/" chk=000277518.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 000277518 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 35 35 35 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 3 3 3 3 3 3 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 6 7 8 9 10 11 12 13 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 18 11 11 12 12 14 16 14 16 17 19 15 20 18 21 22 23 24 1.7563 1.7626 1.7551 1.7571 1.7646 1.7605 1.2078 1.2195 1.2103 1.2203 1.543 1.5129 1.5478 1.5348 1.5415 1.1396 1.5337 1.1328 1.5208 1.1194 1.1245 1.1294 1.1197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 7 7 8 9 9 10 14 14 14 16 16 17 11 11 11 13 13 15 14 14 14 18 18 21 12 12 12 13 13 23 1 1 1 2 2 3 4 4 4 5 5 6 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 8 14 14 10 16 16 16 17 19 17 19 19 13 15 20 15 20 20 18 21 22 21 22 22 13 23 24 23 24 24 2 3 13 3 13 13 5 6 15 6 15 15 126.6991 116.3278 116.9731 126.0751 116.5514 117.3669 113.3454 112.2739 105.4405 110.2133 108.658 106.5078 111.7057 108.7316 106.0598 111.6236 109.1063 109.4456 112.5375 110.7017 110.5053 109.8155 109.2887 103.6172 112.6072 108.0288 108.3815 111.7491 113.3495 102.0918 107.1239 108.5259 111.5324 108.2881 110.0365 111.191 107.8828 108.4839 110.51 107.8158 111.1329 110.8998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 9 9 9 10 10 10 16 16 16 17 17 17 19 19 19 14 14 14 17 17 17 19 19 19 14 14 14 16 16 16 19 19 19 11 11 11 13 13 13 20 20 20 14 14 14 21 21 21 22 22 22 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 13 15 20 13 15 20 13 23 24 13 23 24 11 15 20 11 15 20 11 15 20 12 23 24 12 23 24 12 23 24 1 2 3 1 2 3 1 2 3 18 21 22 18 21 22 18 21 22 4 5 6 4 5 6 4 5 6 114.1049 -122.2673 -4.659 -65.9198 57.708 175.3163 161.3034 -74.8038 35.0909 -19.5731 104.3197 -145.7856 59.5496 -62.4291 176.486 -66.1443 171.877 50.7921 178.2809 56.3023 -64.7827 102.5587 -19.2491 -133.9493 -130.6544 107.5378 -7.1625 -14.3005 -136.1083 109.1915 -54.8076 -173.5464 66.4786 177.8094 59.0706 -60.9045 60.1193 -58.6194 -178.5945 86.3175 -36.9931 -151.2006 -150.0058 86.6836 -27.5238 -29.1185 -152.4291 93.3635 -172.0238 68.2348 -51.6805 -48.2201 -167.9615 72.1233 64.8115 -54.9299 -174.8451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 144 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 24 24 24 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= 10440 NPrTT= 49218 LenC2= 8619 LenP2D= 25690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.19D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00306 0.00381 0.00454 0.00643 0.00671 0.01197 0.03281 0.03480 0.04190 0.04363 0.04784 0.04816 0.05019 0.05368 0.05620 0.05957 0.06158 0.06234 0.08663 0.08789 0.08981 0.09064 0.09183 0.09546 0.12382 0.12736 0.16881 0.18629 0.19990 0.20280 0.21931 0.22701 0.23919 0.24070 0.24599 0.24758 0.25270 0.25581 0.25880 0.26409 0.26483 0.27504 0.28036 0.28333 0.28872 0.29143 0.29345 0.29581 0.29727 0.29851 0.29973 0.30586 0.30868 0.31182 0.31422 0.31634 0.32174 0.32612 0.35450 0.37208 0.40862 0.82160 0.93168 0.98133 0.99597 RFO step: Lambda=-2.64715203D-07. 1 2 0.00053286 0.00000020 0.00000021 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 3.50884 3.54471 3.51611 3.51457 3.53615 3.51617 2.41225 2.44126 2.41544 2.43734 2.92481 2.90204 2.95470 2.92692 2.92773 2.09810 2.93246 2.08264 2.89177 2.08903 2.08902 2.08710 2.07802 2.18528 2.05388 2.04403 2.18407 2.03079 2.06740 1.99042 2.01727 1.80270 1.94169 1.86616 1.82487 1.95453 1.91413 1.82306 1.91910 1.90449 1.94712 2.00127 1.91517 1.91318 1.88677 1.86793 1.87503 1.95663 1.84820 1.84466 1.95016 1.97929 1.87648 1.88205 1.90459 1.93984 1.88425 1.88215 1.96809 1.89517 1.90071 1.89661 1.89730 1.92638 1.94686 1.89392 -2.25369 -0.16485 -1.24459 0.89098 2.97983 2.73490 -1.41740 0.57039 -0.45059 1.68029 -2.61510 1.05712 -1.07561 3.06672 -1.22597 2.92447 0.78362 3.07558 0.94284 -1.19801 1.99781 -0.07382 -2.19801 -1.96573 2.24583 0.12163 0.01682 -2.05481 2.10418 -0.86511 -2.92453 1.27998 3.11197 1.05255 -1.02612 1.10368 -0.95574 -3.03441 1.64464 -0.48236 -2.53758 -2.48203 1.67416 -0.38106 -0.36653 -2.49353 1.73444 3.13583 1.05944 -1.05176 -1.00497 -3.08136 1.09063 1.01000 -1.06639 3.10560 0.00017 -0.00012 -0.00008 -0.00003 0.00006 0.00000 -0.00010 -0.00005 0.00008 0.00010 0.00012 0.00001 -0.00011 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00004 0.00000 -0.00002 0.00002 0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00020 -0.00024 -0.00022 -0.00013 0.00015 -0.00002 -0.00009 -0.00005 0.00002 0.00006 0.00019 -0.00012 -0.00015 -0.00003 -0.00001 -0.00002 -0.00012 -0.00012 -0.00005 0.00002 -0.00003 -0.00002 -0.00003 0.00008 -0.00011 0.00003 0.00011 -0.00004 -0.00006 0.00001 0.00009 0.00011 0.00010 -0.00033 -0.00003 0.00006 -0.00011 -0.00017 0.00011 0.00008 0.00003 0.00007 -0.00025 0.00020 -0.00008 -0.00003 0.00009 -0.00012 -0.00021 0.00011 0.00028 -0.00006 -0.00001 0.00002 -0.00015 -0.00007 0.00001 0.00009 0.00009 -0.00006 -0.00006 0.00002 0.00007 0.00013 -0.00011 0.00004 0.00014 0.00002 0.00004 0.00014 0.00002 -0.00006 0.00006 0.00002 0.00020 0.00033 0.00028 0.00026 0.00028 0.00013 0.00001 0.00003 -0.00013 -0.00007 -0.00005 -0.00020 0.00006 0.00022 0.00007 0.00029 0.00046 0.00031 0.00013 0.00029 0.00014 0.00024 0.00020 0.00006 0.00004 0.00000 -0.00013 0.00040 0.00036 0.00023 0.00025 0.00049 0.00041 0.00032 0.00056 0.00048 0.00052 0.00075 0.00067 -0.00028 -0.00030 -0.00040 -0.00061 -0.00063 -0.00073 -0.00055 -0.00057 -0.00068 0.00066 -0.00044 -0.00024 -0.00008 0.00018 0.00010 -0.00010 -0.00008 0.00006 0.00011 0.00058 0.00009 -0.00039 0.00007 0.00009 0.00004 -0.00005 0.00010 0.00002 0.00004 -0.00001 -0.00003 0.00006 0.00004 -0.00002 -0.00002 -0.00018 0.00009 0.00010 -0.00011 0.00002 0.00007 -0.00006 -0.00001 0.00013 -0.00014 -0.00012 -0.00017 -0.00002 0.00022 0.00022 -0.00004 0.00024 -0.00010 0.00004 -0.00012 -0.00003 0.00015 -0.00007 0.00002 0.00005 -0.00008 -0.00008 -0.00020 0.00003 -0.00023 0.00020 0.00015 0.00006 0.00002 0.00020 0.00016 -0.00009 -0.00029 0.00000 0.00021 0.00002 0.00012 0.00022 0.00002 0.00012 0.00049 0.00059 0.00048 0.00071 0.00081 0.00070 0.00003 0.00028 -0.00012 0.00021 0.00046 0.00006 0.00000 0.00026 -0.00015 -0.00020 -0.00024 -0.00012 -0.00033 -0.00037 -0.00025 -0.00022 -0.00026 -0.00014 -0.00036 -0.00008 -0.00046 -0.00016 0.00012 -0.00026 -0.00019 0.00009 -0.00029 0.00031 0.00010 0.00005 0.00005 -0.00016 -0.00021 0.00047 0.00025 0.00021 -0.00059 -0.00054 -0.00023 -0.00027 -0.00022 0.00009 -0.00035 -0.00030 0.00001 0.00086 -0.00068 -0.00045 -0.00021 0.00033 0.00009 -0.00020 -0.00013 0.00009 0.00017 0.00077 -0.00004 -0.00054 0.00004 0.00007 0.00002 -0.00017 -0.00001 -0.00003 0.00006 -0.00004 -0.00006 0.00003 0.00012 -0.00014 0.00002 -0.00006 0.00004 0.00004 -0.00010 0.00011 0.00018 0.00005 -0.00035 0.00010 -0.00008 -0.00023 -0.00035 0.00009 0.00030 0.00025 0.00003 -0.00001 0.00010 -0.00003 -0.00015 0.00006 0.00003 -0.00028 0.00013 0.00032 -0.00014 -0.00008 -0.00018 -0.00012 -0.00030 0.00022 0.00024 0.00015 -0.00003 0.00014 0.00018 -0.00002 -0.00016 -0.00011 0.00025 0.00016 0.00014 0.00026 0.00016 0.00014 0.00043 0.00066 0.00050 0.00091 0.00114 0.00098 0.00029 0.00057 0.00000 0.00021 0.00049 -0.00007 -0.00007 0.00021 -0.00035 -0.00014 -0.00002 -0.00005 -0.00004 0.00009 0.00005 -0.00009 0.00003 0.00000 -0.00012 0.00012 -0.00040 -0.00012 0.00012 -0.00040 0.00021 0.00045 -0.00007 0.00056 0.00059 0.00046 0.00038 0.00040 0.00027 0.00098 0.00101 0.00088 -0.00086 -0.00084 -0.00064 -0.00087 -0.00085 -0.00065 -0.00090 -0.00087 -0.00067 3.50970 3.54404 3.51566 3.51436 3.53648 3.51625 2.41205 2.44112 2.41553 2.43751 2.92559 2.90200 2.95416 2.92696 2.92780 2.09812 2.93229 2.08263 2.89174 2.08908 2.08898 2.08705 2.07805 2.18539 2.05374 2.04404 2.18401 2.03083 2.06744 1.99032 2.01738 1.80288 1.94173 1.86581 1.82496 1.95446 1.91390 1.82271 1.91919 1.90479 1.94737 2.00130 1.91517 1.91328 1.88674 1.86777 1.87509 1.95665 1.84792 1.84479 1.95048 1.97915 1.87640 1.88187 1.90446 1.93954 1.88447 1.88239 1.96824 1.89513 1.90085 1.89679 1.89728 1.92622 1.94675 1.89417 -2.25354 -0.16471 -1.24433 0.89115 2.97997 2.73533 -1.41674 0.57088 -0.44968 1.68143 -2.61412 1.05741 -1.07505 3.06672 -1.22576 2.92497 0.78355 3.07552 0.94306 -1.19836 1.99767 -0.07384 -2.19806 -1.96577 2.24591 0.12169 0.01672 -2.05478 2.10417 -0.86523 -2.92441 1.27959 3.11186 1.05267 -1.02652 1.10390 -0.95529 -3.03448 1.64520 -0.48177 -2.53712 -2.48166 1.67456 -0.38078 -0.36555 -2.49252 1.73532 3.13497 1.05860 -1.05239 -1.00584 -3.08220 1.08999 1.00910 -1.06726 3.10493 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000032 0.002243 0.000533 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.307088e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 6 7 8 9 10 11 12 13 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 18 11 11 12 12 14 16 14 16 17 19 15 20 18 21 22 23 24 1.8568 1.8758 1.8606 1.8598 1.8712 1.8607 1.2765 1.2919 1.2782 1.2898 1.5477 1.5357 1.5636 1.5489 1.5493 1.1103 1.5518 1.1021 1.5303 1.1055 1.1055 1.1044 1.0996 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 7 7 8 9 9 10 14 14 14 16 16 17 11 11 11 13 13 15 14 14 14 18 18 21 12 12 12 13 13 23 1 1 1 2 2 3 4 4 4 5 5 6 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 8 14 14 10 16 16 16 17 19 17 19 19 13 15 20 15 20 20 18 21 22 21 22 22 13 23 24 23 24 24 2 3 13 3 13 13 5 6 15 6 15 15 125.2071 117.6786 117.1141 125.138 116.3556 118.4532 114.0426 115.5813 103.2869 111.2505 106.923 104.5571 111.9866 109.6717 104.4536 109.9563 109.1192 111.5618 114.6642 109.7314 109.6171 108.1039 107.0243 107.4313 112.1065 105.8943 105.6911 111.7357 113.4048 107.5143 107.8335 109.1249 111.1449 107.9595 107.8394 112.7633 108.585 108.9026 108.6676 108.7073 110.3735 111.5468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 8 9 9 9 10 10 10 16 16 16 17 17 17 19 19 19 14 14 14 17 17 17 19 19 19 14 14 14 16 16 16 19 19 19 11 11 11 13 13 13 20 20 20 14 14 14 21 21 21 22 22 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 13 15 20 13 15 20 13 23 24 13 23 24 11 15 20 11 15 20 11 15 20 12 23 24 12 23 24 12 23 24 1 2 3 1 2 3 1 2 3 18 21 22 18 21 22 18 21 22 4 5 6 4 5 6 4 5 108.5136 -129.1272 -9.4452 -71.3096 51.0496 170.7315 156.6982 -81.2111 32.6807 -25.8169 96.2738 -149.8345 60.5688 -61.6281 175.71 -70.2431 167.56 44.8981 176.2178 54.021 -68.6409 114.466 -4.2294 -125.9369 -112.628 128.6765 6.969 0.9635 -117.732 120.5605 -49.567 -167.5634 73.3377 178.303 60.3065 -58.7924 63.2365 -54.7599 -173.8589 94.2307 -27.6373 -145.3925 -142.2099 95.9222 -21.833 -21.0009 -142.8688 99.376 179.6697 60.7014 -60.2613 -57.5803 -176.5487 62.4887 57.8689 -61.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.79319999999996 AuxInfo=1/0/N:15,16,13,14,18,17,4,5,6,1,2,3,12,11,9,10,7,8/E:(7,8,9)(10,11,12)(15,16)(17,18)/CRV:15.1,16.1,17.1,18.1/rA:24ClClClClClClO1O1O1O1NNCCCCCCHHHHHH/rB:;;;;;;;;;s7s8;s9s10;;s11s13;s14;s12s13;s1s2s3s13;s4s5s6s15;s13;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.830880 0.000000 2.850175 2.851021 0.000000 6.800882 7.867562 7.270482 0.000000 4.773233 6.518050 6.240659 2.847054 0.000000 5.413982 7.116274 5.680078 2.854538 2.848587 0.000000 3.781572 5.260213 3.030194 5.297367 4.589350 2.986565 0.000000 4.781474 5.136237 3.254637 4.935655 5.177455 3.631078 2.169416 0.000000 6.119217 4.412045 5.266937 6.505180 6.814653 7.092388 6.356640 4.751108 0.000000 5.127343 4.298410 5.232666 4.894618 4.867070 5.752044 5.656431 4.533617 2.166472 0.000000 3.814612 4.763725 2.886680 4.694625 4.326992 2.981017 1.207769 1.219516 5.211053 4.563446 0.000000 5.112097 3.836670 4.594550 5.579419 5.639872 6.049354 5.424378 4.045708 1.210332 1.220340 4.292787 0.000000 2.729084 2.710085 2.722583 5.219310 4.279735 4.593462 3.396967 3.015781 3.616096 2.717443 2.557913 2.535678 0.000000 3.116328 4.119577 3.238894 4.093252 3.243652 3.051592 2.343589 2.361119 4.623364 3.450082 1.542959 3.504949 1.547805 0.000000 4.466019 5.242318 4.672144 2.696857 2.713321 2.706049 3.401620 2.881875 4.527975 3.046633 2.500578 3.434842 2.549030 1.533710 0.000000 4.101809 3.086108 3.127908 5.638013 5.398601 5.365326 4.133824 2.889381 2.321767 2.339938 3.070505 1.512855 1.534838 2.575699 3.092524 0.000000 1.756253 1.762552 1.755086 6.563766 5.202207 5.450276 3.533387 3.722504 4.583208 4.047959 3.120992 3.700366 1.541495 2.565270 3.920429 2.523268 0.000000 5.116112 6.461743 5.725839 1.757120 1.764646 1.760521 3.768349 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1.875781 1.860645 6.620520 5.084617 5.794988 3.646127 3.966474 4.499482 3.978471 3.250218 3.594057 1.549286 2.633809 3.961149 2.557092 0.000000 5.139516 6.447839 6.078712 1.859830 1.871250 1.860675 4.077196 3.966175 6.240428 4.550107 3.421784 5.062513 3.839840 2.594535 1.530257 4.606676 5.069633 0.000000 2.952718 2.811258 3.776055 4.974405 3.754769 5.060151 4.313381 4.055044 3.701116 2.228373 3.474687 2.476452 1.110269 2.115506 2.637812 2.152393 2.120771 3.749095 0.000000 2.625715 4.448648 3.745399 4.465768 2.760961 3.147275 2.423359 3.270974 5.734636 4.400258 2.112251 4.525367 2.188176 1.102086 2.208998 3.543089 2.775211 2.656902 2.486641 0.000000 5.352339 5.821617 5.191116 2.884402 3.773287 2.993007 3.685422 2.408879 4.714773 3.689394 2.550074 3.733364 3.098914 2.188246 1.105464 3.157949 4.535522 2.148270 3.402941 3.043510 0.000000 4.687356 4.968120 5.267579 2.870425 2.946027 3.769141 4.480851 3.691208 4.188722 2.426859 3.417513 3.003967 2.537286 2.186769 1.105461 2.929572 4.024019 2.134074 2.224595 2.811043 1.782205 0.000000 4.919906 4.219657 3.705320 5.216930 5.439984 5.156225 3.972869 2.263670 2.802725 2.948404 2.766439 2.123005 2.210373 2.627354 2.821387 1.104446 3.366947 4.333521 2.897952 3.703353 2.507060 2.881200 0.000000 4.428529 2.866327 2.790747 6.707391 6.317753 6.476910 4.547374 3.433068 2.480725 3.236249 3.624804 2.116836 2.227391 3.409872 4.127878 1.099642 2.588199 5.626591 2.927026 4.252377 4.131012 4.023830 1.777640 0.000000 0.3194228 0.1680024 0.1485782 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= 230 230 230 230 230 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 10440 NPrTT= 49218 LenC2= 8526 LenP2D= 25271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.48D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 230 230 230 230 230 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -3400.97743920229 -3401.15590487806 -0.178465675770 -3401.36202794899 -0.206123070930 -3400.58495062105 0.777077327939 -3401.38936263710 -0.804412016054 -3401.46871312644 -0.079350489338 -3401.46776028196 0.000952844482 -3401.46801046966 -0.000250187696 -3401.47285967818 -0.004849208520 -3401.47325804668 -0.000398368504 -3401.47326523791 -0.000007191225 -3401.47349924961 -0.000234011703 -3401.47349957559 -0.000000325983 -3401.47349820161 0.000001373983 -3401.47349977009 -0.000001568481 -3401.47349990878 -0.000000138691 -3401.47349990989 -0.000000001111 -3401.47349991001 -0.000000000115 -3401.47349991014 -0.000000000131 -3401.47349991019 -0.000000000051 -3401.47349991 20 3.393217418881e+03 -1.299158755352e+04 3.731269344999e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390578. IVT= 194278 IEndB= 194278 NGot= 939524096 MDV= 521132159 LenX= 521132159 LenY= 521074118 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.27180537e-01 3.57167310e-04 4.11472936e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 17 17 17 17 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 -0.010508606 -0.040684862 0.033659739 0.036420880 0.034241473 0.019951295 0.018856939 -0.014541801 -0.050337072 -0.040340717 0.033002259 -0.003432733 0.010758112 -0.016775282 0.049148068 -0.007725569 -0.038715318 -0.035099878 0.010776203 -0.097518767 -0.015597461 -0.006138245 0.063395860 -0.071896095 0.034207011 0.084711394 -0.039632130 -0.060122318 -0.004117501 0.074924123 -0.004675897 0.021137199 0.072507739 0.024993240 -0.064247227 -0.029039457 -0.003935254 0.003603185 0.012262341 -0.005108731 -0.006888946 0.021877283 0.000888673 0.023344962 0.001838782 0.010272033 -0.006966109 -0.029216312 -0.024310061 0.015912197 0.002379042 0.019116620 0.018029641 -0.007518081 0.003221793 -0.005703660 -0.017191103 0.002242650 0.012539201 -0.012710185 0.000708020 -0.008063629 0.004043143 -0.001575300 -0.011918483 -0.005618226 0.000942901 0.003733813 0.014992306 -0.008964376 0.002490403 0.009704871 0.097518767 0.031629848 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3401.53827276744 -3401.53846295876 -0.000190191322 -3401.53846329135 -0.000000332593 -3401.53845971696 0.000003574391 -3401.53846427524 -0.000004558276 -3401.53849581066 -0.000031535422 -3401.53849619051 -0.000000379846 -3401.53849547525 0.000000715251 -3401.53849620426 -0.000000729005 -3401.53849628552 -0.000000081261 -3401.53849628920 -0.000000003679 -3401.53849628904 0.000000000160 -3401.53849628946 -0.000000000421 -3401.53849628947 -0.000000000005 -3401.53849629 14 3.391186968736e+03 -1.281499400402e+04 3.644370297294e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390578. IVT= 194278 IEndB= 194278 NGot= 939524096 MDV= 521132159 LenX= 521132159 LenY= 521074118 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.757199 -100.755904 -100.753849 -100.747401 -100.747237 -100.746334 -18.842834 -18.842513 -18.842136 -18.840974 -14.246122 -14.243799 -10.118074 -10.108501 -10.024438 -10.011187 -10.005455 -9.981123 -9.235952 -9.234659 -9.232529 -9.226125 -9.225985 -9.225055 -7.062580 -7.061218 -7.059115 -7.052557 -7.052510 -7.051724 -7.047588 -7.047457 -7.046316 -7.046213 -7.044252 -7.044091 -7.037956 -7.037713 -7.037711 -7.037546 -7.036666 -7.036594 -1.151398 -1.150317 -0.998618 -0.997694 -0.902108 -0.889078 -0.830082 -0.800679 -0.796469 -0.788688 -0.788153 -0.780899 -0.720540 -0.699858 -0.615193 -0.602395 -0.573536 -0.560551 -0.534221 -0.527047 -0.511102 -0.507232 -0.496828 -0.483920 -0.475082 -0.471370 -0.468017 -0.461951 -0.448815 -0.445840 -0.411826 -0.405782 -0.397901 -0.394104 -0.389852 -0.337328 -0.336636 -0.329428 -0.327984 -0.324393 -0.313945 -0.312316 -0.310758 -0.308618 -0.306854 -0.302314 -0.300741 -0.296704 -0.291950 -0.289863 -0.288306 -0.277913 -0.274942 -0.165536 -0.161406 -0.123534 -0.115520 -0.084921 -0.074182 -0.067597 -0.064136 -0.009125 -0.002026 0.047488 0.056970 0.069813 0.075258 0.088853 0.096923 0.112761 0.120800 0.130299 0.136294 0.155496 0.165622 0.184298 0.202144 0.218283 0.230991 0.243086 0.257650 0.273124 0.284382 0.292024 0.314934 0.319393 0.323047 0.341042 0.351676 0.365551 0.370624 0.381696 0.391820 0.398972 0.420558 0.456874 0.472339 0.481625 0.496708 0.503760 0.508103 0.523362 0.538926 0.547504 0.562626 0.575833 0.579569 0.585316 0.593108 0.599270 0.601192 0.631751 0.642432 0.651884 0.657415 0.666953 0.678841 0.686036 0.692745 0.695834 0.704277 0.711081 0.724673 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0.47066 -2.71664 -0.23965 -0.76014 -0.55771 0.39725 0.91505 -0.31126 -0.42036 -0.52362 -0.37359 -0.01971 -0.05760 0.02954 -0.01953 -0.08971 0.15390 0.01186 -0.01432 0.05562 0.05693 -0.05168 0.04959 -0.02448 -0.03038 0.05083 0.06611 -0.05562 0.10493 -0.18674 0.01198 -0.05527 0.03457 0.10908 -0.11082 -0.14162 -0.05195 0.02478 -0.13744 -0.07956 -0.02788 0.00599 0.03048 0.00890 0.02529 0.05567 -0.05137 -0.03561 0.00361 -0.01025 0.00951 0.02081 -0.02239 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74388 1.22395 0.97517 1.01048 1.09823 0.90833 1.80283 1.78863 1.79497 0.22689 0.22850 0.22780 0.92853 0.74299 0.82596 0.92835 0.63988 0.76405 0.74388 1.22395 0.97515 1.01063 1.09695 0.90762 1.79435 1.79373 1.79831 0.22795 0.22804 0.22757 0.81671 0.80821 0.86816 0.77362 0.73849 0.83308 0.74388 1.22395 0.97522 1.01043 1.09829 0.90833 1.79943 1.80130 1.78566 0.22735 0.22709 0.22882 0.88340 0.90854 0.70404 0.87431 0.88938 0.57232 0.74388 1.22395 0.97509 1.01063 1.09749 0.90713 1.78890 1.79449 1.80310 0.22854 0.22795 0.22697 0.74573 0.81840 0.93157 0.66284 0.75494 0.92587 0.74387 1.22396 0.97495 1.01102 1.09455 0.91056 1.80192 1.80040 1.78421 0.22723 0.22739 0.22915 0.91420 0.89482 0.68327 0.92163 0.88714 0.56818 0.74388 1.22395 0.97503 1.01088 1.09680 0.90833 1.80215 1.79011 1.79421 0.22702 0.22842 0.22796 0.91915 0.76156 0.81506 0.92189 0.67929 0.74741 1.13279 0.85876 0.99679 0.93774 1.00291 0.89432 1.37963 0.33551 0.17958 0.43654 1.13276 0.85880 0.99089 0.93640 1.04762 1.12661 1.11211 0.36684 0.32788 0.31146 1.13279 0.85877 0.99615 0.93249 1.05275 1.04186 1.18432 0.33366 0.25682 0.37554 1.13276 0.85882 0.99114 0.93447 0.98489 1.35575 0.94602 0.30601 0.44992 0.24752 1.15974 0.83052 0.90622 0.60499 0.95234 0.94491 0.99239 0.29158 0.03807 0.13508 1.15974 0.83056 0.91053 0.57973 0.94594 0.99162 0.95292 0.20582 0.12935 0.14446 1.17433 0.81403 0.72278 0.55164 0.82356 0.85485 0.94177 -0.07695 -0.01247 0.17091 1.17443 0.81388 0.73748 0.62688 0.87051 0.94349 0.75293 0.02650 0.12187 0.01277 1.17425 0.81415 0.72256 0.61998 0.82183 0.89073 0.96879 -0.02567 0.09944 0.21724 1.17434 0.81408 0.73911 0.69135 1.00065 0.75277 0.88019 0.24190 0.03337 0.10394 1.17487 0.81363 0.70312 1.06447 0.84686 0.77309 0.74788 0.18235 0.21443 0.21916 1.17486 0.81366 0.70829 1.01419 0.83596 0.78181 0.75450 0.18217 0.20294 0.20036 0.49571 0.17029 0.50240 0.19014 0.49977 0.20891 0.50025 0.19562 0.49837 0.18845 0.50235 0.18749 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl Cl Cl Cl Cl O O O O N N C C C C C C H H H H H H 0.140568 0.133591 0.138268 0.132521 0.101543 0.126898 -0.154569 -0.211367 -0.165164 -0.207302 0.144179 0.149345 0.035556 -0.080723 -0.303305 -0.431711 -0.739840 -0.668726 0.333998 0.307462 0.291317 0.304126 0.313176 0.310159 0.00000 5.83703296e-02 -2.87332766e-02 2.48702909e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1484 -0.0730 0.6321 0.6534 -149.6404 -162.5444 -152.4911 -2.5831 1.0949 -6.8179 5.2516 -7.6525 2.4009 -2.5831 1.0949 -6.8179 -8.3370 36.9668 -132.4695 -22.7830 41.0661 -61.5278 1.4735 29.0111 -51.1626 -0.6811 -5418.0096 -2674.1706 -1577.8715 -315.6322 68.3909 -370.8082 -79.7187 58.0589 -58.4216 -1301.5010 -1145.1244 -665.2680 23.6422 44.3288 -94.0050 0 -3401.5384963 6.238E-9 6.803E-5 3.9044268,-5.6894263,1.7849994,-1.9204615,0.8140303,-5.068937 C01 [X(C6H6Cl6N2O4)] 0.0583703 -0.0287333 0.2487029 @ -0.000015510 -0.000134927 0.000104654 -0.000068545 -0.000093447 -0.000035117 -0.000040513 0.000012575 0.000069703 0.000027226 -0.000020465 0.000018184 0.000011501 -0.000026965 0.000054544 0.000013387 -0.000002895 -0.000012005 -0.000009736 0.000097613 0.000021265 0.000011198 -0.000024490 0.000035785 0.000043030 0.000064498 -0.000008013 -0.000044458 -0.000000421 0.000100425 0.000003303 -0.000090083 -0.000181807 -0.000030080 -0.000057100 -0.000077115 -0.000039837 -0.000147556 0.000004763 0.000065004 0.000122190 0.000189462 0.000045689 -0.000000771 -0.000002702 -0.000024915 -0.000017734 -0.000006551 0.000121356 0.000238761 -0.000157179 -0.000069135 0.000061731 -0.000062682 -0.000005238 0.000031400 -0.000007417 -0.000001519 -0.000018882 -0.000030409 -0.000006297 -0.000003624 -0.000020070 -0.000008659 -0.000018428 -0.000006851 0.000015387 0.000034327 0.000010083 0.000007359 -0.000005306 -0.000000949 376.79319999999996 AuxInfo=1/0/N:15,16,13,14,18,17,4,5,6,1,2,3,12,11,9,10,7,8/E:(7,8,9)(10,11,12)(15,16)(17,18)/CRV:15.1,16.1,17.1,18.1/rA:24ClClClClClClO1O1O1O1NNCCCCCCHHHHHH/rB:;;;;;;;;;s7s8;s9s10;;s11s13;s14;s12s13;s1s2s3s13;s4s5s6s15;s13;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000277518 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H6Cl6N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 376.79319999999996 0 1 AuxInfo=1/0/N:15,16,13,14,18,17,4,5,6,1,2,3,12,11,9,10,7,8/E:(7,8,9)(10,11,12)(15,16)(17,18)/CRV:15.1,16.1,17.1,18.1/rA:24ClClClClClClO1O1O1O1NNCCCCCCHHHHHH/rB:;;;;;;;;;s7s8;s9s10;;s11s13;s14;s12s13;s1s2s3s13;s4s5s6s15;s13;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16268.inp" -scrdir="/scratch/" chk=000277518-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 000277518 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 35 35 35 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 3 3 3 3 3 3 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000331 0.000109 0.066955 0.019824 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.382212e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2377.8982469750 240 528 240 95 95 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.79319999999996 AuxInfo=1/0/N:15,16,13,14,18,17,4,5,6,1,2,3,12,11,9,10,7,8/E:(7,8,9)(10,11,12)(15,16)(17,18)/CRV:15.1,16.1,17.1,18.1/rA:24ClClClClClClO1O1O1O1NNCCCCCCHHHHHH/rB:;;;;;;;;;s7s8;s9s10;;s11s13;s14;s12s13;s1s2s3s13;s4s5s6s15;s13;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.016547 0.000000 3.028777 3.022069 0.000000 6.854332 7.772412 7.676296 0.000000 4.579751 6.288944 6.425763 3.029671 0.000000 5.691630 7.461507 6.347406 3.027084 3.032678 0.000000 3.871433 5.499642 3.304349 5.755145 4.829987 3.505671 0.000000 5.022973 5.483339 3.695145 5.150496 5.319739 3.901422 2.280319 0.000000 6.156944 4.096343 5.220024 6.710006 6.940606 7.538625 6.581238 5.059898 0.000000 5.136131 3.939332 5.340314 4.999619 4.927945 6.150438 5.971109 4.887635 2.279264 0.000000 3.935575 4.993385 3.226579 4.964379 4.443891 3.324517 1.276507 1.291858 5.438490 4.847970 0.000000 5.118318 3.529740 4.597540 5.685365 5.679016 6.413249 5.621406 4.314069 1.278199 1.289786 4.478479 0.000000 2.814852 2.774783 2.844827 5.222089 4.191863 4.818153 3.442712 3.124831 3.688454 2.808053 2.579201 2.558821 0.000000 3.193196 4.234411 3.494884 4.213424 3.263362 3.278547 2.420840 2.426310 4.825644 3.695406 1.547745 3.658511 1.563560 0.000000 4.523023 5.263348 4.931037 2.760895 2.799473 2.809842 3.548208 2.900800 4.801693 3.359202 2.533890 3.640474 2.551274 1.551792 0.000000 4.220361 3.151094 3.236233 5.627405 5.350138 5.606204 4.210064 3.014234 2.394783 2.430904 3.124230 1.535694 1.548859 2.610936 3.096590 0.000000 1.856795 1.875781 1.860645 6.620520 5.084618 5.794988 3.646127 3.966473 4.499482 3.978471 3.250218 3.594057 1.549286 2.633810 3.961149 2.557092 0.000000 5.139515 6.447838 6.078711 1.859830 1.871249 1.860676 4.077196 3.966175 6.240428 4.550107 3.421784 5.062513 3.839840 2.594535 1.530257 4.606676 5.069633 0.000000 2.952717 2.811258 3.776055 4.974405 3.754769 5.060151 4.313381 4.055044 3.701117 2.228373 3.474687 2.476452 1.110268 2.115506 2.637812 2.152393 2.120771 3.749095 0.000000 2.625715 4.448648 3.745400 4.465768 2.760961 3.147275 2.423359 3.270974 5.734637 4.400258 2.112251 4.525368 2.188177 1.102087 2.208998 3.543090 2.775211 2.656901 2.486641 0.000000 5.352339 5.821616 5.191116 2.884403 3.773287 2.993008 3.685422 2.408878 4.714773 3.689394 2.550075 3.733364 3.098914 2.188245 1.105465 3.157949 4.535522 2.148270 3.402941 3.043510 0.000000 4.687356 4.968120 5.267580 2.870424 2.946027 3.769142 4.480852 3.691208 4.188723 2.426858 3.417514 3.003967 2.537287 2.186769 1.105460 2.929573 4.024019 2.134074 2.224595 2.811043 1.782205 0.000000 4.919906 4.219657 3.705320 5.216930 5.439985 5.156225 3.972869 2.263671 2.802725 2.948403 2.766439 2.123005 2.210373 2.627354 2.821387 1.104446 3.366947 4.333521 2.897952 3.703353 2.507060 2.881200 0.000000 4.428528 2.866327 2.790746 6.707391 6.317753 6.476910 4.547374 3.433067 2.480725 3.236249 3.624803 2.116836 2.227391 3.409872 4.127878 1.099641 2.588199 5.626591 2.927025 4.252377 4.131011 4.023830 1.777639 0.000000 C6H6Cl6N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.79319999999996 AuxInfo=1/0/N:15,16,13,14,18,17,4,5,6,1,2,3,12,11,9,10,7,8/E:(7,8,9)(10,11,12)(15,16)(17,18)/CRV:15.1,16.1,17.1,18.1/rA:24ClClClClClClO1O1O1O1NNCCCCCCHHHHHH/rB:;;;;;;;;;s7s8;s9s10;;s11s13;s14;s12s13;s1s2s3s13;s4s5s6s15;s13;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.3194228 0.1680024 0.1485782 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= 10440 NPrTT= 49218 LenC2= 8526 LenP2D= 25271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.48D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 229 230 230 230 230 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -3400.98487914137 -3401.02966624341 -0.044787102042 -3399.62694633815 1.402719905263 -3401.13301680942 -1.506070471267 -3401.23815685209 -0.105140042672 -3401.33064847403 -0.092491621939 -3401.46593300039 -0.135284526362 -3401.53435563695 -0.068422636563 -3401.53238000873 0.001975628220 -3401.51684835885 0.015531649879 -3401.53653290516 -0.019684546302 -3401.53839839154 -0.001865486389 -3401.53840185043 -0.000003458882 -3401.53850328822 -0.000101437792 -3401.53850179348 0.000001494738 -3401.53850272650 -0.000000933022 -3401.53850350591 -0.000000779407 -3401.53850419180 -0.000000685889 -3401.53850420541 -0.000000013608 -3401.53850420785 -0.000000002439 -3401.53850420856 -0.000000000715 -3401.53850420851 0.000000000046 -3401.53850420851 0.000000000008 -3401.53850421 23 3.391186961889e+03 -1.281499443000e+04 3.644370716930e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390962. IVT= 194662 IEndB= 194662 NGot= 939524096 MDV= 521131775 LenX= 521131775 LenY= 521073734 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= 28920 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425203913. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.84D-14 1.33D-09 XBig12= 3.27D+02 6.27D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.84D-14 1.33D-09 XBig12= 4.93D+02 6.12D+00. 72 vectors produced by pass 2 Test12= 1.84D-14 1.33D-09 XBig12= 1.15D+00 1.62D-01. 72 vectors produced by pass 3 Test12= 1.84D-14 1.33D-09 XBig12= 2.76D-03 4.61D-03. 72 vectors produced by pass 4 Test12= 1.84D-14 1.33D-09 XBig12= 1.45D-06 1.00D-04. 19 vectors produced by pass 5 Test12= 1.84D-14 1.33D-09 XBig12= 2.00D-10 1.29D-06. 3 vectors produced by pass 6 Test12= 1.84D-14 1.33D-09 XBig12= 6.90D-14 5.64D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 382 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.691 6.491 160.884 -4.120 -0.382 141.724 249.418 26.613 351.190 -37.097 -26.946 328.537 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1861.100S 2018-03-20T13:42:40.000+01:00 -100.75720 -100.75587 -100.75384 -100.74739 -100.74725 -100.74634 -18.84283 -18.84253 -18.84214 -18.84096 -14.24613 -14.24379 -10.11808 -10.10850 -10.02443 -10.01119 -10.00546 -9.98111 -9.23595 -9.23463 -9.23252 -9.22612 -9.22599 -9.22506 -7.06258 -7.06119 -7.05911 -7.05255 -7.05252 -7.05173 -7.04759 -7.04746 -7.04629 -7.04618 -7.04425 -7.04408 -7.03795 -7.03772 -7.03770 -7.03756 -7.03668 -7.03660 -1.15140 -1.15031 -0.99862 -0.99769 -0.90210 -0.88908 -0.83008 -0.80068 -0.79646 -0.78869 -0.78815 -0.78090 -0.72054 -0.69985 -0.61519 -0.60240 -0.57353 -0.56055 -0.53422 -0.52705 -0.51110 -0.50723 -0.49683 -0.48392 -0.47508 -0.47137 -0.46801 -0.46195 -0.44881 -0.44584 -0.41183 -0.40578 -0.39790 -0.39410 -0.38985 -0.33732 -0.33663 -0.32944 -0.32798 -0.32439 -0.31395 -0.31231 -0.31075 -0.30862 -0.30685 -0.30231 -0.30074 -0.29670 -0.29196 -0.28987 -0.28830 -0.27791 -0.27494 -0.16553 -0.16141 -0.12353 -0.11552 -0.08492 -0.07418 -0.06760 -0.06414 -0.00909 -0.00201 0.04748 0.05696 0.06981 0.07527 0.08885 0.09693 0.11277 0.12081 0.13030 0.13629 0.15549 0.16562 0.18430 0.20214 0.21829 0.23099 0.24312 0.25768 0.27311 0.28438 0.29201 0.31493 0.31940 0.32304 0.34106 0.35167 0.36556 0.37063 0.38168 0.39180 0.39896 0.42055 0.45688 0.47232 0.48161 0.49670 0.50376 0.50809 0.52336 0.53893 0.54750 0.56261 0.57583 0.57956 0.58531 0.59308 0.59927 0.60118 0.63176 0.64242 0.65189 0.65739 0.66693 0.67885 0.68605 0.69276 0.69583 0.70430 0.71109 0.72468 0.72844 0.73665 0.73855 0.74836 0.75808 0.76766 0.77636 0.78581 0.79511 0.84147 0.86940 0.89040 0.89993 0.92642 0.94758 0.95270 0.96759 0.99647 0.99770 1.01372 1.06364 1.10981 1.13738 1.16181 1.22978 1.29162 1.30244 1.32629 1.41988 1.55422 1.61303 1.68165 1.69375 5.82360 5.82729 5.83062 5.83348 5.84631 5.84858 5.85262 5.85435 5.86789 5.87221 5.87488 5.87633 5.87701 5.87898 5.88018 5.88516 5.89469 5.89961 8.53678 8.59096 8.68817 8.70668 8.72077 8.75951 22.34589 22.41691 22.49759 22.54050 22.58134 22.60466 31.21058 31.24099 41.41268 41.42543 41.50028 41.51233 217.40713 217.47274 217.57027 217.59162 217.60678 217.64965 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl Cl Cl Cl Cl O O O O N N C C C C C C H H H H H H 0.140620 0.133619 0.138315 0.132593 0.101536 0.126941 -0.154551 -0.211401 -0.165146 -0.207257 0.144176 0.149296 0.035514 -0.080595 -0.303282 -0.431568 -0.740115 -0.668806 0.334048 0.307392 0.291315 0.304115 0.313156 0.310086 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl Cl Cl O O O O N N C C C C C C 0.140620 0.133619 0.138315 0.132593 0.101536 0.126941 -0.154551 -0.211401 -0.165146 -0.207257 0.144176 0.149296 0.369561 0.226796 0.292148 0.191674 -0.740115 -0.668806 0.00000 4.50912559e-02 6.66929417e-03 2.52839242e-01 1.49691492e+02 6.49104046e+00 1.60883555e+02 -4.11968260e+00 -3.82381921e-01 1.41724341e+02 -7.7371 -6.9925 -0.0032 -0.0024 -0.0022 3.2311 18.8541 25.2109 32.0792 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2919 25.0893 32.0307 49.5708 54.4216 61.0012 79.0381 98.3528 122.6532 142.2480 146.6459 153.8458 190.0561 207.3884 212.3809 243.0299 255.4136 264.4821 274.4843 303.0124 321.2354 337.4713 357.5798 371.6825 440.5799 471.9947 500.3011 530.4649 552.9332 593.4526 631.4889 643.8691 659.1787 681.3782 715.9259 747.3258 775.2576 810.8318 870.1049 917.9441 937.4066 1004.5652 1039.3990 1083.6275 1095.6791 1118.1617 1178.5869 1209.2667 1221.5268 1239.2563 1255.0084 1288.8215 1305.9732 1333.9794 1343.3234 1373.0093 1435.2884 1444.0410 1450.6684 1459.3931 2986.5222 3012.5366 3033.4587 3075.1560 3084.2906 3121.1851 17.0849 20.5138 13.4854 20.1338 16.9802 13.8276 16.2875 16.3500 17.8674 18.1899 22.5786 18.7465 21.8817 12.9336 7.0391 15.5727 9.4438 13.7738 13.3851 10.8769 11.9803 9.3750 5.2567 3.7554 6.3157 5.0813 5.5894 6.4663 5.3825 4.6852 5.5885 7.1190 7.6083 6.2986 10.7606 8.9529 8.8033 7.1559 5.4972 3.0483 2.7946 2.7642 4.2542 4.0624 3.4092 3.7710 2.1530 3.5782 1.1889 1.5069 1.6889 1.3159 1.3861 1.6376 1.4116 1.2881 3.1895 3.7492 1.2417 1.0775 1.0816 1.0607 1.0646 1.1001 1.0874 1.0995 0.0034 0.0076 0.0082 0.0291 0.0296 0.0303 0.0599 0.0932 0.1584 0.2169 0.2861 0.2614 0.4657 0.3277 0.1871 0.5419 0.3630 0.5677 0.5942 0.5884 0.7284 0.6291 0.3960 0.3057 0.7223 0.6670 0.8243 1.0721 0.9696 0.9722 1.3130 1.7389 1.9478 1.7229 3.2496 2.9460 3.1174 2.7719 2.4521 1.5134 1.4469 1.6435 2.7079 2.8105 2.4114 2.7779 1.7621 3.0829 1.0452 1.3635 1.5673 1.2879 1.3929 1.7170 1.5009 1.4306 3.8713 4.6063 1.5395 1.3521 5.6838 5.6717 5.7716 6.1296 6.0945 6.3110 0.8945 0.5140 1.6152 0.0927 0.5766 2.7464 0.8956 2.6914 2.0256 3.4885 0.8632 1.2703 0.0743 1.5988 4.5202 1.1928 3.8771 0.7948 1.7778 8.0169 1.4467 4.6397 0.3980 2.8325 38.2995 13.7080 15.2270 19.2064 8.0669 16.5600 99.7212 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