Gaussian 09 GINC-KIMIK2064 CBGUSER 000016231 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 221.56349999999992 0 1 AuxInfo=1/0/N:10,13,11,12,14,15,1,5,7,8,9,4,3,6,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.2,13.2,14.2,15.1/rA:23ClO1N2N2NN2NNNC3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;s4;s3s5s10;s3s7;s1s4s12;s2s6s10;s6s8s9;s5;s5;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6185.inp" -scrdir="/scratch/" chk=000016231.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000016231 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 14 14 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 3 0 2 2 2 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 12 13 14 11 12 10 13 11 16 17 14 15 12 18 19 15 20 21 15 22 23 11 14 13 1.7168 1.2274 1.3478 1.3477 1.3329 1.3479 1.4132 1.0129 1.0123 1.3772 1.3073 1.4127 1.0123 1.0124 1.3768 1.0142 1.0141 1.3747 1.0134 1.0146 1.3586 1.4904 1.3776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 10 11 11 16 14 12 12 18 15 15 20 15 15 22 4 4 11 3 3 5 3 3 7 1 1 4 2 2 6 6 6 8 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 12 13 16 17 17 15 18 19 19 20 21 21 22 23 23 11 14 14 5 10 10 7 13 13 4 12 12 6 10 10 8 9 9 116.0611 114.684 116.6734 118.7085 117.5984 119.2188 117.2756 118.3995 118.4293 121.0619 121.5266 117.4112 123.0575 120.6886 116.2529 124.6135 113.7946 121.5918 118.7331 120.708 120.5589 118.3918 121.9768 119.6313 114.1583 123.8851 121.9565 125.2127 119.181 115.5743 127.5147 120.488 111.9936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 13 13 10 10 16 16 17 17 15 15 14 14 18 18 19 19 20 20 21 21 22 22 23 23 4 4 14 14 4 4 11 11 3 3 7 7 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 11 11 12 12 10 10 13 13 11 11 11 11 14 14 15 15 12 12 12 12 15 15 15 15 15 15 15 15 11 11 11 11 14 14 14 14 13 13 13 13 5 10 7 13 11 14 1 12 3 10 3 10 2 10 8 9 3 13 3 13 6 9 6 9 6 8 6 8 3 5 3 5 2 6 2 6 1 4 1 4 -179.9646 -0.0114 179.9618 0.0149 0.0143 179.9907 -179.9876 -0.0105 0.2315 -179.7217 -149.7933 30.2535 -92.0787 90.0035 -179.9967 0.765 0.5693 -179.4825 153.1532 -26.8986 0.3849 179.677 -179.8496 -0.5576 0.376 -178.9724 -179.9979 0.6537 -0.0034 179.9489 -179.9781 -0.0258 -148.0313 30.0204 31.9459 -150.0024 179.971 -0.0039 0.0246 -179.9502 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 138 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 23 23 23 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= 6105 NPrTT= 31214 LenC2= 5501 LenP2D= 18489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.96D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00332 0.00486 0.01047 0.01238 0.01434 0.01531 0.01610 0.01931 0.02000 0.02110 0.02167 0.02254 0.02397 0.02488 0.02534 0.02638 0.03419 0.04088 0.04564 0.07016 0.13595 0.15140 0.15732 0.16000 0.16007 0.16020 0.16051 0.16075 0.21721 0.22807 0.23652 0.24798 0.24980 0.25016 0.25189 0.25238 0.25411 0.25684 0.27916 0.30210 0.35227 0.39032 0.42897 0.43904 0.44765 0.45247 0.45322 0.45357 0.45536 0.45591 0.45750 0.46043 0.46983 0.48286 0.50066 0.50874 0.51390 0.54471 0.55494 0.58508 0.60893 0.68850 0.88989 RFO step: Lambda=-6.04836003D-07. 1 2 3 0.00094133 0.00000108 0.00000000 0.00000281 0.00000265 0.00000265 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 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 3.51203 2.43907 2.60124 2.56903 2.58750 2.48275 2.57526 1.92420 1.95934 2.60078 2.48721 2.59187 1.92314 1.92314 2.61335 1.92099 1.92112 2.63223 1.92259 1.92451 2.74985 2.83259 2.72217 2.07650 2.10243 2.07837 2.01805 2.18640 2.27022 2.06980 2.09926 2.11383 2.04257 2.12754 2.08407 2.05698 2.09534 2.04352 2.05906 2.09341 2.13065 2.05497 2.11257 2.11565 2.07108 2.07452 2.13758 2.07730 2.06465 2.14121 2.12893 2.07718 2.07350 2.08537 2.18173 2.01267 -3.14021 0.00159 3.13882 -0.00180 0.01239 -3.14151 3.13506 -0.01325 0.01109 -3.13071 3.12517 -0.01664 -2.36687 0.86645 -2.70770 0.52685 -0.01205 3.12852 -3.12794 0.01264 0.14204 -3.08376 -2.74141 0.31597 -0.05242 -3.10450 -2.74477 0.48633 -0.00670 3.13511 -3.13571 0.00610 -3.13153 -0.07891 -0.00277 3.04985 -3.14049 0.00777 0.00212 -3.13281 -0.00005 -0.00014 0.00005 -0.00004 -0.00005 -0.00011 -0.00005 0.00000 0.00005 0.00002 -0.00011 0.00001 -0.00001 -0.00001 0.00009 0.00000 0.00000 0.00005 0.00001 0.00001 0.00019 -0.00003 0.00001 0.00001 0.00011 0.00001 -0.00002 0.00001 0.00005 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00002 -0.00004 0.00002 -0.00009 -0.00018 0.00027 -0.00015 -0.00003 0.00017 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00018 0.00023 -0.00006 0.00002 0.00006 -0.00008 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00020 -0.00012 0.00006 0.00001 0.00000 -0.00001 -0.00007 0.00003 -0.00020 0.00005 -0.00007 0.00000 0.00004 0.00000 0.00010 0.00009 0.00005 0.00013 0.00004 0.00004 0.00018 0.00024 0.00003 -0.00004 -0.00006 -0.00007 0.00031 -0.00024 -0.00021 -0.00011 0.00027 -0.00010 -0.00006 0.00002 0.00012 0.00012 0.00002 0.00042 -0.00001 -0.00008 0.00009 -0.00030 0.00001 0.00029 -0.00006 0.00000 0.00006 -0.00001 -0.00008 0.00009 -0.00014 0.00035 -0.00022 0.00011 0.00017 -0.00026 0.00117 0.00073 -0.00025 -0.00027 0.00008 0.00015 -0.00008 0.00038 -0.00047 -0.00003 0.00021 0.00065 0.00053 0.00054 -0.00064 -0.00097 0.00055 0.00058 -0.00120 -0.00117 -0.00048 -0.00016 -0.00073 -0.00041 0.00063 0.00030 -0.00080 -0.00114 -0.00065 -0.00110 -0.00072 -0.00118 0.00077 0.00073 0.00084 0.00080 0.00016 -0.00029 0.00013 -0.00032 -0.00003 -0.00004 0.00008 -0.00002 -0.00008 -0.00015 -0.00001 -0.00003 0.00016 0.00000 -0.00010 -0.00002 -0.00004 -0.00003 0.00008 -0.00008 -0.00006 -0.00006 -0.00004 -0.00005 0.00007 -0.00039 0.00000 0.00002 0.00026 0.00014 -0.00029 0.00013 0.00048 0.00009 -0.00016 0.00006 0.00012 0.00016 0.00023 -0.00001 -0.00003 -0.00012 -0.00013 -0.00016 0.00029 -0.00001 -0.00003 0.00004 0.00002 0.00003 -0.00005 0.00013 0.00001 -0.00014 -0.00022 0.00009 0.00012 -0.00013 0.00002 0.00008 -0.00061 -0.00027 -0.00021 -0.00003 -0.00006 -0.00019 0.00005 -0.00025 0.00043 0.00010 -0.00046 -0.00079 -0.00011 0.00007 -0.00057 -0.00018 0.00005 -0.00014 0.00027 0.00008 -0.00024 -0.00059 -0.00249 -0.00284 -0.00176 -0.00138 -0.00133 -0.00095 0.00033 0.00067 0.00046 0.00081 -0.00037 -0.00056 -0.00051 -0.00070 0.00001 0.00030 0.00019 0.00049 -0.00023 -0.00016 0.00015 -0.00001 -0.00008 -0.00016 -0.00009 0.00000 -0.00004 0.00006 -0.00017 -0.00001 0.00000 -0.00003 0.00018 0.00000 -0.00002 0.00008 0.00001 -0.00001 0.00024 -0.00015 0.00003 -0.00002 0.00021 0.00007 0.00003 -0.00011 0.00027 -0.00002 0.00011 -0.00005 0.00004 0.00017 0.00034 0.00010 -0.00001 0.00029 -0.00014 -0.00024 0.00038 -0.00031 -0.00002 0.00033 -0.00003 0.00003 0.00001 0.00012 -0.00007 -0.00005 -0.00036 0.00044 -0.00010 -0.00002 0.00019 -0.00018 0.00057 0.00046 -0.00045 -0.00030 0.00002 -0.00004 -0.00003 0.00013 -0.00004 0.00007 -0.00025 -0.00014 0.00042 0.00061 -0.00120 -0.00115 0.00060 0.00045 -0.00093 -0.00108 -0.00072 -0.00075 -0.00322 -0.00325 -0.00112 -0.00108 -0.00213 -0.00209 -0.00032 -0.00043 -0.00025 -0.00037 0.00039 0.00017 0.00033 0.00010 0.00016 0.00001 0.00032 0.00016 3.51180 2.43891 2.60139 2.56902 2.58743 2.48259 2.57517 1.92419 1.95930 2.60084 2.48705 2.59185 1.92314 1.92311 2.61353 1.92099 1.92110 2.63230 1.92259 1.92450 2.75010 2.83244 2.72220 2.07647 2.10264 2.07845 2.01808 2.18629 2.27049 2.06978 2.09937 2.11378 2.04261 2.12772 2.08441 2.05709 2.09533 2.04381 2.05892 2.09317 2.13103 2.05466 2.11255 2.11598 2.07105 2.07455 2.13758 2.07742 2.06458 2.14117 2.12857 2.07761 2.07340 2.08535 2.18193 2.01249 -3.13965 0.00205 3.13837 -0.00210 0.01242 -3.14154 3.13503 -0.01312 0.01105 -3.13065 3.12492 -0.01678 -2.36646 0.86706 -2.70890 0.52569 -0.01145 3.12897 -3.12887 0.01155 0.14132 -3.08451 -2.74463 0.31273 -0.05354 -3.10559 -2.74690 0.48424 -0.00702 3.13468 -3.13596 0.00574 -3.13114 -0.07875 -0.00244 3.04995 -3.14033 0.00778 0.00244 -3.13264 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000275 0.000065 0.003659 0.000941 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.968115e-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 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 12 13 14 11 12 10 13 11 16 17 14 15 12 18 19 15 20 21 15 22 23 11 14 13 1.8585 1.2907 1.3765 1.3595 1.3692 1.3138 1.3628 1.0182 1.0368 1.3763 1.3162 1.3716 1.0177 1.0177 1.3829 1.0165 1.0166 1.3929 1.0174 1.0184 1.4552 1.4989 1.4405 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 11 10 11 11 16 14 12 12 18 15 15 20 15 15 22 4 4 11 3 3 5 3 3 7 1 1 4 2 2 6 6 6 8 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 12 13 16 17 17 15 18 19 19 20 21 21 22 23 23 11 14 14 5 10 10 7 13 13 4 12 12 6 10 10 8 9 9 118.9744 120.4604 119.082 115.6259 125.2712 130.0741 118.591 120.2789 121.1134 117.0306 121.8992 119.4084 117.8565 120.0542 117.0848 117.9756 119.9433 122.0771 117.741 121.0415 121.2176 118.6644 118.8614 122.4742 119.0206 118.2958 122.6826 121.9786 119.0135 118.803 119.4831 125.0041 115.3175 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 12 12 11 11 13 13 10 10 16 16 17 17 15 15 14 14 18 18 19 19 20 20 21 21 22 22 23 23 4 4 14 14 4 4 11 11 3 3 7 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 11 11 12 12 10 10 13 13 11 11 11 11 14 14 15 15 12 12 12 12 15 15 15 15 15 15 15 15 11 11 11 11 14 14 14 14 13 13 13 5 10 7 13 11 14 1 12 3 10 3 10 2 10 8 9 3 13 3 13 6 9 6 9 6 8 6 8 3 5 3 5 2 6 2 6 1 4 1 -179.9209 0.0913 179.841 -0.1029 0.7101 -179.995 179.6256 -0.759 0.6355 -179.3768 179.059 -0.9532 -135.6118 49.6441 -155.1396 30.1862 -0.6905 179.2513 -179.2177 0.7241 8.1383 -176.6864 -157.0714 18.1039 -3.0032 -177.875 -157.2635 27.8647 -0.384 179.6287 -179.6629 0.3497 -179.4237 -4.5214 -0.1586 174.7437 -179.937 0.445 0.1214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 221.56349999999992 AuxInfo=1/0/N:10,13,11,12,14,15,1,5,7,8,9,4,3,6,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.2,13.2,14.2,15.1/rA:23ClO1N2N2NN2NNNC3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;s4;s3s5s10;s3s7;s1s4s12;s2s6s10;s6s8s9;s5;s5;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.988096 0.000000 3.986166 4.192937 0.000000 2.580404 3.428207 2.804687 0.000000 5.797058 2.672930 2.375943 3.658799 0.000000 5.003229 2.313558 4.738791 2.699206 4.132741 0.000000 3.039624 6.250642 2.371197 3.661393 4.746995 6.227118 0.000000 6.190022 4.425970 6.475075 4.463175 5.945694 2.407687 7.704560 0.000000 6.088376 3.268435 4.990469 3.934280 4.060157 2.328615 6.659201 2.280993 0.000000 3.809494 2.347720 2.352142 1.332909 2.407290 2.426986 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74382 1.22403 0.97464 1.00916 1.09266 0.90591 1.80184 1.78542 1.80164 0.22689 0.22813 0.22750 0.91728 0.70955 0.90845 0.89999 0.58141 0.94333 1.13245 0.85921 0.97014 0.85256 1.30816 1.09652 1.00125 0.40739 0.22760 0.33909 1.15961 0.83045 0.87834 0.72049 0.99727 1.02765 0.94839 0.02889 0.11665 0.30343 1.15980 0.83014 0.89703 0.74676 1.00102 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0.16916 0.49610 0.19689 0.49462 0.16428 0.49845 0.20167 0.8865 0.7919 7.8101 7.9000 -70.4020 -89.2604 -90.3834 9.6110 10.3671 -2.9807 12.9466 -5.9118 -7.0348 9.6110 10.3671 -2.9807 46.5327 -60.3845 17.5374 33.1858 42.2522 78.4551 28.2428 -12.3467 26.5615 -6.2114 -2484.6837 -1243.1976 -349.7192 287.2613 -15.3221 197.2229 -27.4128 32.8578 38.0524 -612.5539 -464.1756 -293.9663 52.3451 5.3263 57.7276 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.56349999999992 AuxInfo=1/0/N:10,13,11,12,14,15,1,5,7,8,9,4,3,6,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.2,13.2,14.2,15.1/rA:23ClO1N2N2NN2NNNC3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;s4;s3s5s10;s3s7;s1s4s12;s2s6s10;s6s8s9;s5;s5;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.385471 0.000000 4.105935 4.274755 0.000000 2.747571 3.639667 2.807451 0.000000 5.942848 2.639984 2.344841 3.674272 0.000000 5.303696 2.332719 4.939613 2.847113 4.328921 0.000000 3.095233 6.384809 2.349072 3.667656 4.693810 6.431171 0.000000 5.307197 4.656502 6.546651 3.850053 6.488471 2.331621 7.418712 0.000000 4.850834 4.045457 5.513689 3.179050 5.485740 2.403298 6.485538 2.345248 0.000000 4.041742 2.406127 2.465374 1.369248 2.455647 2.475647 4.157478 4.248784 3.430376 0.000000 4.580170 2.899608 1.376517 2.421085 1.362767 3.814364 3.605806 5.703295 4.716268 1.455159 0.000000 2.840268 5.037415 1.359473 2.417661 3.586627 5.094228 1.371557 6.254154 5.320629 2.786029 2.357114 0.000000 1.858487 4.733639 2.411178 1.313815 4.084979 4.160334 2.465333 4.953586 4.206595 2.329135 2.722211 1.440509 0.000000 5.218115 1.290702 3.842852 2.484065 2.959357 1.376275 5.656396 3.629002 3.056287 1.498943 2.584767 4.284954 3.695824 0.000000 4.943686 3.498651 5.476779 2.968985 5.268250 1.316175 6.602245 1.382925 1.392915 3.115136 4.543193 5.352932 4.190671 2.441057 0.000000 6.490795 3.584470 2.519950 4.479115 1.018241 5.346216 4.757723 7.489913 6.428437 3.373006 2.059827 3.874147 4.665314 3.977540 6.270071 0.000000 6.467874 1.804206 3.263081 3.939285 1.036836 3.854278 5.594392 6.138387 5.239589 2.584063 2.038225 4.391689 4.629037 2.509452 4.917199 1.825137 0.000000 4.109924 6.785329 2.528484 4.476198 4.762799 7.127658 1.017679 8.295489 7.286973 4.737637 3.899267 2.062225 3.372611 6.216829 7.407965 4.606886 5.746020 0.000000 2.626746 7.079853 3.275226 3.986526 5.606828 6.828419 1.017682 7.511190 6.682373 4.744691 4.431303 2.079520 2.679355 6.223083 6.835999 5.740762 6.458137 1.772480 0.000000 5.662399 4.759947 6.794854 4.175659 6.653886 2.508405 7.712713 1.016544 3.261621 4.500477 5.923755 6.544044 5.279921 3.813616 2.055145 7.650144 6.265943 8.571427 7.820130 0.000000 5.712598 5.516805 7.322464 4.584712 7.349577 3.236236 8.043279 1.016612 2.567807 5.087421 6.536025 6.941887 5.593645 4.510530 2.105185 8.346180 7.008765 8.953195 8.053656 1.755493 0.000000 4.980504 3.655263 5.006852 3.109121 4.860940 2.629882 6.149454 3.266381 1.017389 3.101413 4.191650 4.972824 4.074306 2.822010 2.073555 5.755218 4.643869 6.861301 6.457081 4.102594 3.572371 0.000000 4.619661 5.024714 5.981508 3.552387 6.268717 3.279784 6.606195 2.571601 1.018407 4.110402 5.369693 5.575136 4.366562 3.968396 2.097198 7.176045 6.124949 7.469218 6.655428 3.562963 2.470191 1.736588 0.000000 0.6616754 0.4366448 0.2776750 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= 169 169 169 169 169 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6105 NPrTT= 31214 LenC2= 5508 LenP2D= 18357. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.11D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 171 171 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1150.70498730105 -1149.87335050923 0.831636791826 -1150.59552892210 -0.722178412870 -1150.90685417210 -0.311325250001 -1150.99197220804 -0.085118035940 -1151.01383112704 -0.021858918998 -1151.02248455740 -0.008653430365 -1151.02451608716 -0.002031529759 -1151.02466202847 -0.000145941315 -1151.02467867299 -0.000016644521 -1151.02468000893 -0.000001335935 -1151.02462301018 0.000056998748 -1151.02462320641 -0.000000196227 -1151.02462306886 0.000000137546 -1151.02462338676 -0.000000317898 -1151.02462341620 -0.000000029435 -1151.02462341705 -0.000000000853 -1151.02462341712 -0.000000000075 -1151.02462341716 -0.000000000036 -1151.02462341717 -0.000000000009 -1151.02462342 20 1.147790176937e+03 -4.913850194933e+03 1.512668641520e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 402653184 MDV= 286633748 LenX= 286633748 LenY= 286603031 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.48761819e-01 3.11565641e-01 3.07271202e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 8 7 7 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.025111393 0.045158986 -0.004614245 0.030983790 -0.056535685 -0.022736674 -0.011557442 -0.011011354 0.005394285 -0.027272902 0.015229250 0.007821574 -0.019758483 0.018854270 0.011051368 0.018950592 0.020242846 -0.002693719 0.020829625 -0.008091148 -0.002160720 0.004889406 0.013824983 -0.010524929 0.002453031 -0.012528525 0.030843837 0.060654819 0.030923760 -0.025962431 -0.010117602 -0.070517154 0.019719215 -0.060964042 -0.007060434 0.022094431 0.050004761 0.001190313 -0.017245440 -0.021318869 0.035098506 0.006907933 -0.004537199 -0.005216539 -0.004226514 -0.005708721 -0.002910816 0.003547284 0.005125957 -0.004706577 -0.012182928 -0.001964437 -0.005389124 0.002483902 -0.003670454 0.005962811 -0.003500053 -0.002592179 -0.000820557 -0.003488025 0.000160606 -0.000612571 0.000536547 0.000301067 0.000242677 -0.003933951 0.000220068 -0.001327918 0.002869255 0.070517154 0.021635076 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1151.08784896251 -1151.08788838937 -0.000039426863 -1151.08788664175 0.000001747621 -1151.08788879743 -0.000002155682 -1151.08788881542 -0.000000017990 -1151.08788885120 -0.000000035778 -1151.08788885365 -0.000000002446 -1151.08788885371 -0.000000000060 -1151.08788885376 -0.000000000050 -1151.08788885374 0.000000000015 -1151.08788885 10 1.146760172766e+03 -4.879594849991e+03 1.496302961041e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 402653184 MDV= 286633748 LenX= 286633748 LenY= 286603031 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 -100.703962 -18.725535 -14.032382 -14.025595 -14.024219 -14.022682 -14.007038 -14.006063 -13.974434 -10.028464 -10.007323 -9.994841 -9.993188 -9.987338 -9.945143 -9.182763 -7.008053 -6.995057 -6.994880 -0.937955 -0.923999 -0.905384 -0.870610 -0.860211 -0.812272 -0.802745 -0.800704 -0.766390 -0.684244 -0.625877 -0.604682 -0.587651 -0.545590 -0.529543 -0.508864 -0.505798 -0.490871 -0.468794 -0.455106 -0.443400 -0.441262 -0.429565 -0.411538 -0.390411 -0.369766 -0.352817 -0.341945 -0.332175 -0.310617 -0.282593 -0.274603 -0.252114 -0.235761 -0.226540 -0.223612 -0.214977 -0.203367 -0.193353 -0.186842 -0.084804 -0.046680 -0.024817 -0.012312 0.019092 0.039777 0.060542 0.080478 0.091683 0.096081 0.101547 0.103905 0.119440 0.151316 0.162703 0.178132 0.189766 0.197880 0.206358 0.223823 0.225422 0.256831 0.261666 0.268742 0.280078 0.285466 0.309582 0.320881 0.337425 0.344135 0.349935 0.358339 0.362301 0.368595 0.377553 0.386036 0.389881 0.394489 0.415113 0.430401 0.432991 0.442116 0.444757 0.455474 0.465587 0.488573 0.494547 0.504178 0.514994 0.525421 0.542950 0.548281 0.556316 0.563117 0.600557 0.608629 0.632681 0.662434 0.681145 0.685600 0.692814 0.702629 0.732466 0.746303 0.756936 0.757761 0.762663 0.783718 0.805982 0.828109 0.833629 0.863478 0.882597 0.900523 0.921481 0.941817 0.951378 0.962577 0.990851 0.998734 1.022624 1.032065 1.072024 1.084156 1.105273 1.119863 1.169059 1.210984 1.267619 1.322228 1.383721 1.404057 1.459987 1.468318 1.553055 1.705705 5.877867 5.912211 5.914180 8.838348 22.301312 22.383269 22.415615 22.555211 22.597480 22.656192 31.411231 31.446664 31.469521 31.497345 31.521673 31.552283 31.578281 41.570155 217.742854 137.016888 29.117663 22.045775 22.044629 22.046727 22.046400 22.045760 22.044946 22.044411 15.961520 15.957667 15.957866 15.956949 15.955826 15.954716 21.398423 20.480041 20.497032 20.497708 2.078366 2.048101 2.079674 2.038453 1.965612 2.008348 2.088882 2.141455 2.735781 2.130686 1.886989 1.755067 1.881449 1.550338 1.511023 1.446395 1.625512 1.626785 1.532878 1.659667 1.676782 1.601591 1.753489 1.139765 2.111543 1.635400 1.363738 2.080059 1.493389 1.573642 2.270209 2.180239 2.024544 1.766401 1.984763 1.780901 2.126449 1.907350 2.293409 1.754017 1.976888 1.949888 2.836363 2.031078 2.049535 1.430409 1.479829 1.440917 1.450898 1.463129 1.381516 2.145726 1.318267 1.823124 1.687603 2.027310 2.130683 1.653461 2.115326 1.945177 1.634356 1.330523 1.539736 1.687748 1.579707 1.167259 1.356151 1.876403 1.848990 1.649985 1.867868 2.416257 1.870385 2.298621 2.240196 2.275876 1.842992 1.883207 2.286719 2.078500 1.876008 2.302584 2.732639 2.439157 2.112407 2.198042 3.029107 2.579508 2.276557 2.482319 2.761903 2.567711 2.038355 3.314639 2.402970 2.694190 2.313382 2.220320 2.429332 2.899822 2.744531 2.729487 2.733429 2.471292 2.435743 2.495208 2.423236 2.748094 2.639543 2.966319 2.695240 2.603936 2.654249 3.176803 2.769101 3.124170 2.862135 2.807956 2.923755 2.851783 2.886584 2.748173 2.925546 2.581406 2.892155 2.805191 3.532682 2.654247 3.312858 3.549340 3.733793 4.010497 3.625780 3.833960 4.237967 5.193098 16.518945 16.571345 16.524726 34.873251 57.411861 57.413462 57.399251 57.398745 57.389609 57.385762 80.072263 80.069986 80.073625 80.073016 80.072555 80.070072 80.068710 105.844362 561.957818 1.146760172766D+03 PT3380.800S 2017-04-21T14:41:07.000+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 21 22 23 Cl O N N N N N N N C C C C C C H H H H H H H H 0.018342 -0.194357 -0.011167 0.166986 -0.594210 -0.053104 -0.627879 -0.641915 -0.649258 -0.076185 0.077292 0.265736 -0.448738 -0.059247 0.279664 0.309431 0.314936 0.319089 0.313625 0.342972 0.307008 0.341099 0.299879 0.00000 -14.02268 -14.00704 -14.00606 -13.97443 -10.02846 -10.00732 -9.99484 -9.99319 -9.98734 -9.94514 -9.18276 -7.00805 -6.99506 -6.99488 -0.93795 -0.92400 -0.90538 -0.87061 -0.86021 -0.81227 -0.80274 -0.80070 -0.76639 -0.68424 -0.62588 -0.60468 -0.58765 -0.54559 -0.52954 -0.50886 -0.50580 -0.49087 -0.46879 -0.45511 -0.44340 -0.44126 -0.42957 -0.41154 -0.39041 -0.36977 -0.35282 -0.34195 -0.33217 -0.31062 -0.28259 -0.27460 -0.25211 -0.23576 -0.22654 -0.22361 -0.21498 -0.20337 -0.19335 -0.18684 -0.08480 -0.04668 -0.02482 -0.01231 0.01909 0.03978 0.06054 0.08048 0.09168 0.09608 0.10155 0.10391 0.11944 0.15132 0.16270 0.17813 0.18977 0.19788 0.20636 0.22382 0.22542 0.25683 0.26167 0.26874 0.28008 0.28547 0.30958 0.32088 0.33743 0.34413 0.34993 0.35834 0.36230 0.36859 0.37755 0.38604 0.38988 0.39449 0.41511 0.43040 0.43299 0.44212 0.44476 0.45547 0.46559 0.48857 0.49455 0.50418 0.51499 0.52542 0.54295 0.54828 0.55632 0.56312 0.60056 0.60863 0.63268 0.66243 0.68114 0.68560 0.69281 0.70263 0.73247 0.74630 0.75694 0.75776 0.76266 0.78372 0.80598 0.82811 0.83363 0.86348 0.88260 0.90052 0.92148 0.94182 0.95138 0.96258 0.99085 0.99873 1.02262 1.03206 1.07202 1.08416 1.10527 1.11986 1.16906 1.21098 1.26762 1.32223 1.38372 1.40406 1.45999 1.46832 1.55306 1.70570 5.87787 5.91221 5.91418 8.83835 22.30131 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74384 1.22401 0.97486 1.01001 1.08746 0.92365 1.80189 1.78404 1.80133 0.22748 0.22906 0.22810 0.91073 0.68107 0.89778 0.95586 0.63542 0.96923 1.13249 0.85925 0.96509 0.87895 1.30794 1.03305 1.03927 0.46284 0.23220 0.39737 1.15963 0.83047 0.87572 0.73144 1.03750 0.99556 0.92732 0.14408 0.07035 0.29552 1.15962 0.83041 0.87761 0.72144 1.08732 1.03461 0.83973 0.02051 0.03727 0.24881 1.15911 0.83124 0.82469 0.76024 1.03966 0.96012 1.14484 0.23112 0.18891 0.48617 1.15937 0.83079 0.85248 0.66886 1.02269 0.96058 1.05485 0.24417 -0.00423 0.28478 1.15906 0.83133 0.82014 0.74263 0.96022 1.01265 1.18243 0.19680 0.19896 0.51084 1.15906 0.83139 0.82110 0.72281 1.12751 1.03644 0.99341 0.42616 0.28045 0.22028 1.15909 0.83137 0.82491 0.71587 1.18803 1.00239 0.95897 0.51548 0.21960 0.19021 1.17426 0.81415 0.75459 0.39321 0.90165 0.82747 0.88052 0.03190 0.07952 0.26136 1.17444 0.81409 0.77833 0.27568 0.88803 0.87606 0.77584 0.10224 0.01568 0.16893 1.17442 0.81426 0.78035 0.22246 0.87113 0.88584 0.79230 -0.00741 0.01983 0.16440 1.17428 0.81427 0.73949 0.64275 0.89991 0.76918 0.90094 0.22756 0.01058 0.23961 1.17453 0.81405 0.78478 0.32574 0.89335 0.84818 0.75160 0.15523 0.00731 0.19379 1.17447 0.81449 0.78477 0.18776 0.80872 0.84578 0.85558 0.10242 0.04852 0.11190 0.48984 0.19616 0.45579 0.15899 0.48695 0.18144 0.48506 0.18372 0.48708 0.17120 0.49324 0.19580 0.49111 0.17143 0.49287 0.19305 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 Cl O N N N N N N N C C C C C C H H H H H H H H -0.085809 -0.308437 -0.067575 0.142657 -0.626099 -0.074341 -0.615036 -0.618619 -0.605934 -0.118630 0.130681 0.282419 -0.418561 0.051439 0.265586 0.313999 0.385220 0.331612 0.331222 0.341720 0.310959 0.337452 0.314077 0.00000 -7.69247492e-01 1.18555071e+00 1.27396339e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9552 3.0134 3.2381 4.8362 -75.1111 -89.4293 -88.4032 18.7392 5.4503 0.9478 9.2034 -5.1147 -4.0887 18.7392 5.4503 0.9478 -59.7895 -35.7796 -71.0981 5.8800 72.8967 -0.1494 17.3309 4.0548 -26.4987 -4.4482 -2258.4927 -1517.4252 -345.6570 216.0745 -3.0640 194.0075 -170.4188 89.1559 -197.1346 -622.8079 -504.4677 -324.8616 -48.4357 56.7196 41.3752 0 -1151.0878889 6.836E-9 6.9E-5 6.8425068,-3.8026899,-3.039817,13.9321711,4.0521382,0.7046933 C01 [X(C6H8Cl1N7O1)] -0.7692475 1.1855507 1.2739634 @ -0.000000169 -0.000045169 -0.000009285 0.000135622 0.000174030 0.000005033 -0.000071037 0.000017940 0.000019486 -0.000115436 -0.000073342 -0.000000643 -0.000194167 0.000023030 0.000033567 0.000036494 0.000081249 0.000053538 -0.000013399 0.000008327 -0.000025519 0.000069138 0.000094704 -0.000027108 0.000046354 -0.000014376 0.000073393 0.000193654 0.000066363 -0.000012779 0.000020315 -0.000081876 -0.000022876 0.000011993 -0.000056080 0.000007341 0.000123464 0.000076546 -0.000001247 -0.000181324 -0.000107201 0.000023780 -0.000072745 -0.000181280 -0.000126453 -0.000001767 -0.000000225 -0.000001372 0.000051037 0.000004889 -0.000007562 0.000002254 0.000006277 0.000007254 0.000004382 -0.000008282 0.000008282 0.000002031 -0.000016302 -0.000006464 -0.000031803 0.000000823 0.000026673 -0.000023826 0.000001816 0.000000828 0.000008937 0.000028140 -0.000017866 221.56349999999992 AuxInfo=1/0/N:10,13,11,12,14,15,1,5,7,8,9,4,3,6,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.2,13.2,14.2,15.1/rA:23ClO1N2N2NN2NNNC3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;s4;s3s5s10;s3s7;s1s4s12;s2s6s10;s6s8s9;s5;s5;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000016231 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H8ClN7O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.56349999999992 0 1 AuxInfo=1/0/N:10,13,11,12,14,15,1,5,7,8,9,4,3,6,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.2,13.2,14.2,15.1/rA:23ClO1N2N2NN2NNNC3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;s4;s3s5s10;s3s7;s1s4s12;s2s6s10;s6s8s9;s5;s5;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12508.inp" -scrdir="/scratch/" chk=000016231-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000016231 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 14 14 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 3 0 2 2 2 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000220 0.000074 0.039819 0.008275 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.237813e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1085.4438282761 174 404 174 59 59 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 23 23 23 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 0 221.56349999999992 AuxInfo=1/0/N:10,13,11,12,14,15,1,5,7,8,9,4,3,6,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.2,13.2,14.2,15.1/rA:23ClO1N2N2NN2NNNC3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;s4;s3s5s10;s3s7;s1s4s12;s2s6s10;s6s8s9;s5;s5;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.385471 0.000000 4.105935 4.274755 0.000000 2.747571 3.639668 2.807451 0.000000 5.942848 2.639984 2.344841 3.674272 0.000000 5.303696 2.332718 4.939613 2.847113 4.328921 0.000000 3.095233 6.384809 2.349072 3.667656 4.693811 6.431171 0.000000 5.307198 4.656502 6.546651 3.850054 6.488471 2.331621 7.418712 0.000000 4.850834 4.045457 5.513689 3.179050 5.485740 2.403298 6.485538 2.345249 0.000000 4.041742 2.406127 2.465374 1.369249 2.455648 2.475646 4.157478 4.248784 3.430375 0.000000 4.580170 2.899608 1.376518 2.421086 1.362767 3.814363 3.605807 5.703296 4.716268 1.455160 0.000000 2.840267 5.037414 1.359472 2.417661 3.586628 5.094228 1.371557 6.254154 5.320629 2.786029 2.357114 0.000000 1.858486 4.733639 2.411178 1.313815 4.084979 4.160334 2.465333 4.953586 4.206594 2.329136 2.722212 1.440509 0.000000 5.218115 1.290702 3.842852 2.484065 2.959357 1.376275 5.656396 3.629001 3.056288 1.498943 2.584766 4.284953 3.695824 0.000000 4.943686 3.498651 5.476779 2.968985 5.268250 1.316176 6.602245 1.382925 1.392915 3.115136 4.543193 5.352932 4.190671 2.441057 0.000000 6.490795 3.584470 2.519950 4.479115 1.018240 5.346216 4.757723 7.489913 6.428437 3.373006 2.059827 3.874147 4.665315 3.977540 6.270071 0.000000 6.467874 1.804206 3.263082 3.939285 1.036837 3.854277 5.594392 6.138387 5.239589 2.584063 2.038225 4.391689 4.629037 2.509452 4.917199 1.825137 0.000000 4.109924 6.785329 2.528484 4.476197 4.762799 7.127658 1.017679 8.295489 7.286973 4.737638 3.899267 2.062226 3.372612 6.216829 7.407965 4.606886 5.746021 0.000000 2.626745 7.079854 3.275226 3.986526 5.606829 6.828419 1.017683 7.511190 6.682373 4.744691 4.431303 2.079521 2.679355 6.223083 6.835999 5.740762 6.458138 1.772480 0.000000 5.662399 4.759946 6.794853 4.175659 6.653886 2.508405 7.712713 1.016543 3.261621 4.500477 5.923755 6.544043 5.279921 3.813615 2.055144 7.650143 6.265943 8.571427 7.820130 0.000000 5.712598 5.516805 7.322464 4.584712 7.349578 3.236236 8.043279 1.016612 2.567807 5.087420 6.536025 6.941887 5.593645 4.510530 2.105185 8.346180 7.008764 8.953196 8.053656 1.755493 0.000000 4.980504 3.655264 5.006852 3.109121 4.860940 2.629882 6.149454 3.266381 1.017389 3.101413 4.191650 4.972824 4.074306 2.822011 2.073555 5.755218 4.643869 6.861301 6.457081 4.102593 3.572371 0.000000 4.619661 5.024714 5.981507 3.552386 6.268717 3.279784 6.606195 2.571602 1.018407 4.110401 5.369693 5.575135 4.366561 3.968396 2.097199 7.176044 6.124949 7.469218 6.655427 3.562963 2.470192 1.736587 0.000000 C6H8ClN7O 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 0 221.56349999999992 AuxInfo=1/0/N:10,13,11,12,14,15,1,5,7,8,9,4,3,6,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.2,13.2,14.2,15.1/rA:23ClO1N2N2NN2NNNC3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;s4;s3s5s10;s3s7;s1s4s12;s2s6s10;s6s8s9;s5;s5;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.6616754 0.4366448 0.2776750 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= 6105 NPrTT= 31214 LenC2= 5508 LenP2D= 18357. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.11D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1150.77671869671 -1149.75763674665 1.019081950064 -1150.67144990841 -0.913813161765 -1150.91756401001 -0.246114101598 -1151.05156150370 -0.133997493685 -1151.07508932326 -0.023527819564 -1151.08579091393 -0.010701590671 -1151.08783024390 -0.002039329965 -1151.08795197099 -0.000121727097 -1151.08798157940 -0.000029608404 -1151.08798269961 -0.000001120216 -1151.08791153190 0.000071167710 -1151.08791177392 -0.000000242014 -1151.08791164100 0.000000132919 -1151.08791183638 -0.000000195379 -1151.08791184445 -0.000000008069 -1151.08791184494 -0.000000000487 -1151.08791184500 -0.000000000067 -1151.08791184501 -0.000000000005 -1151.08791184500 0.000000000010 -1151.08791184 20 1.146759937809e+03 -4.879594382071e+03 1.496302704141e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699321. IVT= 111796 IEndB= 111796 NGot= 402653184 MDV= 286633464 LenX= 286633464 LenY= 286602747 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= 15225 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594582. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 9.42D-15 1.39D-09 XBig12= 5.45D+02 1.84D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.42D-15 1.39D-09 XBig12= 1.50D+02 2.64D+00. 69 vectors produced by pass 2 Test12= 9.42D-15 1.39D-09 XBig12= 9.91D-01 1.63D-01. 69 vectors produced by pass 3 Test12= 9.42D-15 1.39D-09 XBig12= 9.55D-04 3.16D-03. 60 vectors produced by pass 4 Test12= 9.42D-15 1.39D-09 XBig12= 2.42D-07 6.00D-05. 13 vectors produced by pass 5 Test12= 9.42D-15 1.39D-09 XBig12= 5.44D-11 8.19D-07. 2 vectors produced by pass 6 Test12= 9.42D-15 1.39D-09 XBig12= 5.46D-15 6.30D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 351 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.449 -3.227 179.310 7.367 0.943 67.886 353.883 -56.012 416.889 23.435 1.561 111.342 (Enter /mnt/data/applications/G09/g09/l716.exe) PT997.800S 2017-04-21T14:45:30.000+02:00 -100.70396 -18.72554 -14.03239 -14.02562 -14.02422 -14.02268 -14.00705 -14.00606 -13.97444 -10.02846 -10.00733 -9.99484 -9.99319 -9.98735 -9.94515 -9.18276 -7.00805 -6.99505 -6.99488 -0.93796 -0.92401 -0.90539 -0.87062 -0.86021 -0.81227 -0.80275 -0.80071 -0.76639 -0.68424 -0.62588 -0.60468 -0.58765 -0.54559 -0.52955 -0.50886 -0.50580 -0.49087 -0.46880 -0.45511 -0.44340 -0.44126 -0.42957 -0.41155 -0.39041 -0.36977 -0.35282 -0.34195 -0.33218 -0.31062 -0.28258 -0.27460 -0.25212 -0.23576 -0.22655 -0.22362 -0.21498 -0.20337 -0.19335 -0.18684 -0.08481 -0.04669 -0.02482 -0.01231 0.01909 0.03978 0.06054 0.08048 0.09168 0.09608 0.10154 0.10390 0.11944 0.15129 0.16263 0.17813 0.18973 0.19785 0.20635 0.22379 0.22539 0.25664 0.26161 0.26870 0.28006 0.28545 0.30955 0.32088 0.33744 0.34413 0.34991 0.35832 0.36229 0.36859 0.37754 0.38602 0.38986 0.39444 0.41510 0.43030 0.43299 0.44210 0.44476 0.45547 0.46558 0.48857 0.49455 0.50415 0.51498 0.52545 0.54295 0.54828 0.55631 0.56311 0.60057 0.60864 0.63267 0.66244 0.68114 0.68558 0.69284 0.70264 0.73246 0.74633 0.75694 0.75773 0.76267 0.78372 0.80598 0.82810 0.83359 0.86347 0.88258 0.90052 0.92146 0.94182 0.95139 0.96253 0.99083 0.99870 1.02256 1.03203 1.07195 1.08416 1.10528 1.11982 1.16898 1.21091 1.26759 1.32224 1.38360 1.40404 1.45999 1.46822 1.55306 1.70573 5.87788 5.91223 5.91420 8.83834 22.30131 22.38326 22.41562 22.55521 22.59747 22.65619 31.41123 31.44666 31.46952 31.49734 31.52166 31.55228 31.57827 41.57015 217.74286 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 Cl O N N N N N N N C C C C C C H H H H H H H H -0.085796 -0.308452 -0.067517 0.142827 -0.626116 -0.074336 -0.615054 -0.618641 -0.605997 -0.118575 0.130666 0.282467 -0.418811 0.051391 0.265661 0.313998 0.385219 0.331615 0.331232 0.341729 0.310962 0.337449 0.314078 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 Cl O N N N N N N N C C C C C C -0.085796 -0.308452 -0.067517 0.142827 0.073101 -0.074336 0.047793 0.034050 0.045530 -0.118575 0.130666 0.282467 -0.418811 0.051391 0.265661 0.00000 9.10564568e-01 -1.41431374e+00 8.89211654e-01 1.79449494e+02 -3.22693719e+00 1.79309553e+02 7.36698650e+00 9.43241410e-01 6.78861888e+01 -3.8863 -0.0021 -0.0021 -0.0016 6.7433 8.6666 36.3980 55.4464 61.2260 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 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 36.3665 55.4372 61.2219 86.5713 122.6852 157.2583 175.0835 243.7271 253.7791 280.0806 322.8574 329.3455 339.2922 356.9051 389.8021 431.9725 448.0644 466.0041 493.6601 504.7846 521.3409 526.6025 534.8533 562.6599 576.6893 586.2440 624.3090 663.6269 676.2616 706.4186 709.9760 737.6449 775.0798 846.8133 920.6819 974.1673 1019.1381 1036.0249 1053.2105 1161.9252 1166.5500 1275.3402 1297.4182 1381.8907 1412.2505 1452.3373 1456.4698 1468.0666 1539.9589 1553.2478 1576.6430 1611.3461 1617.3799 1633.0627 1690.3485 3262.4373 3537.6048 3540.1956 3556.5945 3623.6755 3682.0336 3692.3289 3706.6945 6.8410 4.2109 4.0072 5.6923 8.2059 6.3792 9.9375 8.3353 5.1254 1.2217 2.9031 9.6471 5.4983 4.8529 4.1600 1.5134 2.5207 2.7155 1.3717 1.3856 2.2147 1.1708 1.2528 1.4545 3.7292 8.5874 6.5267 9.0152 7.8901 8.4376 10.9321 8.2796 5.8134 1.1654 6.2170 2.4523 2.3460 1.8697 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