Gaussian 09 GINC-KIMIK2080 CBGUSER 000070636 EM64L-G09RevD.01 9-Jun-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 157.55599999999998 0 1 AuxInfo=1/0/N:9,11,8,6,7,5,3,10,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19ClNC3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;s2s3;s2;s3s5;s3;s4;s5;s1s7;s8s10;s6;s2;s7;s8;s9;s9;s9;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14335.inp" -scrdir="/scratch/" chk=000070636.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 000070636 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 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 2 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 2 2 3 3 3 4 5 5 6 7 7 8 8 9 9 9 10 11 10 4 5 13 4 6 7 8 6 9 12 10 14 11 15 16 17 18 11 19 1.7231 1.3767 1.3691 1.0108 1.3966 1.423 1.4089 1.3994 1.3759 1.4748 1.0817 1.3996 1.0869 1.3977 1.0848 1.0948 1.0948 1.0949 1.3936 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 4 4 6 2 2 3 2 2 6 3 3 5 3 3 10 4 4 11 5 5 5 16 16 17 1 1 7 8 8 10 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 5 13 13 6 7 7 3 8 8 6 9 9 5 12 12 10 14 14 11 15 15 16 17 18 17 18 18 7 11 11 10 19 19 110.1723 124.721 125.1067 107.0596 118.7755 134.1648 107.121 130.2207 122.6584 107.9283 121.3325 130.7392 107.7188 126.6589 125.6223 119.1989 119.9506 120.8505 117.5465 121.4552 120.9983 111.165 110.719 110.712 107.8887 107.8794 108.3583 119.5226 119.6999 120.7775 121.0432 118.553 120.4038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 13 13 4 4 13 13 6 6 7 7 4 4 7 7 4 4 6 6 2 2 3 3 2 2 9 9 2 2 2 6 6 6 3 3 14 14 4 4 15 15 1 1 7 7 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 4 4 4 4 5 5 5 5 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 3 8 3 8 6 9 6 9 2 8 2 8 5 12 5 12 10 14 10 14 11 15 11 15 3 12 3 12 16 17 18 16 17 18 1 11 1 11 10 19 10 19 8 19 8 19 -0.0059 -179.9957 179.9803 -0.0095 -0.0015 179.9627 -179.9877 -0.0235 0.0108 -179.9985 -179.9868 0.0039 -0.0119 -179.9924 179.9852 0.0046 -0.0227 179.999 179.9805 0.0022 -179.9926 -0.0065 0.019 -179.9949 0.0083 179.9891 -179.9514 0.0294 179.966 -60.1259 60.0743 -0.0788 119.8292 -119.9706 -179.9623 0.0185 0.0157 179.9966 -0.0234 179.9849 179.9904 -0.0013 179.9859 -0.0225 0.0051 179.9966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 114 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 19 19 19 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= 3741 NPrTT= 18782 LenC2= 3484 LenP2D= 12336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.02D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01099 0.01700 0.01942 0.02010 0.02031 0.02043 0.02055 0.02082 0.02100 0.02107 0.02128 0.02136 0.02150 0.02212 0.07259 0.07492 0.14138 0.16000 0.16000 0.16000 0.16000 0.16006 0.16038 0.16163 0.16408 0.22536 0.23602 0.24273 0.24682 0.24994 0.25078 0.27018 0.34259 0.34273 0.34338 0.35079 0.35192 0.35319 0.35443 0.35793 0.38966 0.39965 0.41624 0.44155 0.45560 0.45835 0.46107 0.46302 0.47283 0.49747 0.51263 RFO step: Lambda=-2.70270689D-06. 1 2 0.00089720 0.00000059 0.00000049 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 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 3.46296 2.64669 2.66283 1.92385 2.72706 2.73536 2.68394 2.66562 2.63895 2.83847 2.05714 2.64940 2.06674 2.66581 2.06998 2.08207 2.09277 2.09275 2.68406 2.06642 1.91613 2.18810 2.17895 1.86822 2.08165 2.33332 1.86634 2.28291 2.13394 1.89209 2.11441 2.27668 1.88200 2.21484 2.18635 2.05049 2.12159 2.11111 2.05793 2.13054 2.09472 1.91898 1.95356 1.95357 1.87862 1.87865 1.87722 2.07337 2.05515 2.15467 2.08769 2.10546 2.09004 -0.00003 3.14155 -3.14156 0.00002 0.00001 -3.14157 3.14154 -0.00004 0.00003 -3.14155 3.14159 0.00001 -0.00003 3.14152 -3.14158 -0.00003 -0.00002 -3.14156 3.14153 -0.00001 -3.14156 -0.00001 0.00001 3.14157 0.00001 -3.14154 3.14159 0.00004 3.14084 -1.05531 1.05377 -0.00074 2.08630 -2.08781 3.14159 0.00000 -0.00006 3.14154 -0.00003 3.14156 -3.14158 0.00001 -3.14157 0.00003 0.00002 -3.14157 0.00029 -0.00033 -0.00051 -0.00010 -0.00055 -0.00016 0.00017 0.00005 -0.00001 -0.00014 -0.00004 0.00005 -0.00011 0.00001 -0.00006 -0.00011 -0.00011 -0.00010 -0.00046 -0.00006 0.00019 -0.00013 -0.00006 0.00006 -0.00016 0.00009 -0.00004 -0.00018 0.00022 -0.00013 0.00001 0.00012 -0.00009 0.00001 0.00008 -0.00005 -0.00006 0.00011 -0.00008 -0.00007 0.00015 0.00019 -0.00006 -0.00006 -0.00005 -0.00006 0.00004 -0.00019 0.00004 0.00015 -0.00009 -0.00012 0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00178 -0.00015 0.00006 -0.00002 0.00002 -0.00020 0.00007 -0.00012 -0.00017 -0.00010 -0.00002 -0.00029 -0.00013 0.00008 -0.00002 -0.00001 -0.00008 -0.00008 -0.00028 -0.00016 -0.00006 0.00018 -0.00011 -0.00008 0.00008 -0.00001 0.00006 -0.00008 0.00002 -0.00002 -0.00005 0.00008 0.00011 -0.00007 -0.00004 -0.00050 0.00032 0.00018 0.00011 -0.00004 -0.00007 -0.00007 -0.00004 -0.00005 0.00005 0.00006 0.00006 -0.00030 -0.00050 0.00079 -0.00051 0.00049 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00061 -0.00100 -0.00021 -0.00117 -0.00016 0.00038 0.00021 0.00016 -0.00029 -0.00010 0.00029 -0.00022 -0.00002 -0.00013 -0.00031 -0.00024 -0.00023 -0.00079 -0.00006 0.00075 -0.00069 -0.00006 0.00036 -0.00072 0.00036 -0.00039 -0.00058 0.00097 -0.00048 0.00006 0.00042 -0.00025 -0.00008 0.00034 0.00005 -0.00060 0.00055 -0.00044 -0.00049 0.00092 0.00128 -0.00037 -0.00037 -0.00032 -0.00033 0.00009 -0.00065 0.00037 0.00028 -0.00014 -0.00107 0.00121 0.00005 0.00003 0.00000 -0.00001 -0.00002 -0.00008 0.00003 -0.00003 -0.00006 -0.00005 -0.00002 -0.00001 0.00005 0.00007 0.00000 0.00003 0.00004 -0.00005 0.00009 0.00000 -0.00003 0.00003 -0.00004 0.00002 -0.00002 -0.00004 0.00005 0.00003 0.00009 0.00031 -0.00010 0.00002 0.00023 -0.00018 -0.00003 -0.00002 0.00006 0.00007 0.00006 0.00005 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00193 -0.00075 -0.00094 -0.00023 -0.00115 -0.00035 0.00045 0.00009 -0.00001 -0.00039 -0.00011 0.00001 -0.00035 0.00007 -0.00015 -0.00032 -0.00032 -0.00031 -0.00106 -0.00022 0.00069 -0.00051 -0.00018 0.00029 -0.00064 0.00035 -0.00033 -0.00066 0.00099 -0.00050 0.00000 0.00049 -0.00015 -0.00015 0.00030 -0.00046 -0.00028 0.00073 -0.00033 -0.00053 0.00086 0.00121 -0.00041 -0.00042 -0.00027 -0.00028 0.00015 -0.00095 -0.00013 0.00108 -0.00065 -0.00058 0.00122 0.00004 0.00003 0.00000 -0.00001 -0.00001 -0.00007 0.00003 -0.00003 -0.00005 -0.00004 -0.00002 -0.00001 0.00004 0.00007 0.00000 0.00003 0.00003 -0.00004 0.00008 0.00001 -0.00002 0.00003 -0.00003 0.00002 -0.00002 -0.00005 0.00004 0.00001 0.00010 0.00030 -0.00010 0.00003 0.00024 -0.00016 -0.00002 -0.00001 0.00005 0.00006 0.00005 0.00004 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 3.46490 2.64594 2.66189 1.92362 2.72591 2.73501 2.68440 2.66572 2.63894 2.83808 2.05702 2.64941 2.06639 2.66588 2.06983 2.08175 2.09245 2.09244 2.68300 2.06620 1.91682 2.18759 2.17878 1.86851 2.08101 2.33367 1.86601 2.28225 2.13493 1.89159 2.11442 2.27718 1.88185 2.21468 2.18665 2.05003 2.12131 2.11184 2.05760 2.13001 2.09557 1.92019 1.95315 1.95315 1.87835 1.87837 1.87737 2.07242 2.05502 2.15575 2.08704 2.10488 2.09126 0.00002 3.14159 -3.14156 0.00001 0.00000 3.14155 3.14157 -0.00006 -0.00002 3.14159 3.14158 0.00000 0.00002 -3.14159 -3.14158 0.00000 0.00001 3.14159 -3.14158 0.00000 -3.14159 0.00002 -0.00002 3.14158 -0.00001 -3.14159 -3.14155 0.00005 3.14094 -1.05500 1.05367 -0.00071 2.08654 -2.08797 3.14157 -0.00001 0.00000 -3.14159 0.00002 -3.14158 -3.14158 0.00000 -3.14159 0.00002 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000546 0.000125 0.003290 0.000897 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.500901e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 2 2 3 3 3 4 5 5 6 7 7 8 8 9 9 9 10 11 10 4 5 13 4 6 7 8 6 9 12 10 14 11 15 16 17 18 11 19 1.8325 1.4006 1.4091 1.0181 1.4431 1.4475 1.4203 1.4106 1.3965 1.5021 1.0886 1.402 1.0937 1.4107 1.0954 1.1018 1.1074 1.1074 1.4203 1.0935 -DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001 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 4 4 5 4 4 6 2 2 3 2 2 6 3 3 5 3 3 10 4 4 11 5 5 5 16 16 17 1 1 7 8 8 10 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 5 13 13 6 7 7 3 8 8 6 9 9 5 12 12 10 14 14 11 15 15 16 17 18 17 18 18 7 11 11 10 19 19 109.7864 125.3688 124.8448 107.0411 119.2695 133.6894 106.9331 130.8011 122.2658 108.409 121.1468 130.4442 107.8304 126.9007 125.2689 117.4844 121.5581 120.9575 117.9109 122.0707 120.0184 109.9493 111.9309 111.931 107.6371 107.6386 107.557 118.7951 117.7513 123.4535 119.6159 120.6338 119.7503 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 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 5 5 13 13 4 4 13 13 6 6 7 7 4 4 7 7 4 4 6 6 2 2 3 3 2 2 9 9 2 2 2 6 6 6 3 3 14 14 4 4 15 15 1 1 7 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 4 4 4 4 5 5 5 5 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 3 8 3 8 6 9 6 9 2 8 2 8 5 12 5 12 10 14 10 14 11 15 11 15 3 12 3 12 16 17 18 16 17 18 1 11 1 11 10 19 10 19 8 19 8 -0.0015 179.9978 -179.998 0.0013 0.0006 180.0012 179.9971 -0.0022 0.0018 180.0025 180.0 0.0006 -0.0015 -180.004 -179.9993 -0.0018 -0.001 180.0021 -180.0034 -0.0004 -179.9984 -0.0008 0.0008 179.9985 0.0006 -179.997 -180.0001 0.0023 179.957 -60.4647 60.3766 -0.0423 119.5361 -119.6227 179.9999 0.0 -0.0032 -180.003 -0.0018 -180.0016 -179.9995 0.0007 -179.9984 0.0014 0.0014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 157.55599999999998 AuxInfo=1/0/N:9,11,8,6,7,5,3,10,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19ClNC3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;s2s3;s2;s3s5;s3;s4;s5;s1s7;s8s10;s6;s2;s7;s8;s9;s9;s9;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.842393 0.000000 4.008618 2.231110 0.000000 4.487054 1.376749 1.396554 0.000000 6.256816 1.369099 2.260551 2.251637 0.000000 5.307794 2.219779 1.423040 2.267478 1.375943 0.000000 2.702724 3.557618 1.408906 2.414481 3.655174 2.608415 0.000000 4.008585 2.518355 2.453180 1.399441 3.621641 3.611842 2.830519 0.000000 7.721082 2.479819 3.714442 3.650900 1.474824 2.591718 5.087035 4.959903 0.000000 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5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74380 1.22406 0.97420 1.01002 1.08508 0.92301 1.78565 1.80100 1.80257 0.22814 0.22713 0.22770 0.71223 0.90492 0.91742 0.58301 0.90537 0.97318 1.15906 0.83114 0.82753 0.71385 0.99059 1.00096 1.16522 0.12246 0.15442 0.46144 1.17425 0.81393 0.75796 0.35371 0.93701 0.91144 0.81093 -0.13331 -0.18072 0.21679 1.17424 0.81393 0.76184 0.25644 0.83963 0.95427 0.84343 -0.00479 -0.04828 0.20181 1.17433 0.81413 0.76505 0.26136 0.92806 0.84014 0.82207 -0.11484 -0.06806 0.21110 1.17421 0.81411 0.73641 0.55271 0.88846 0.94113 0.84925 0.08303 0.23577 0.27854 1.17431 0.81402 0.74538 0.54417 0.90624 0.94289 0.78865 0.03633 0.20924 0.23505 1.17430 0.81415 0.74646 0.51317 0.91429 0.93703 0.79730 0.02540 0.17626 0.25639 1.17412 0.81433 0.72334 0.70427 0.88486 0.94825 0.93519 0.15349 0.27094 0.20533 1.17433 0.81400 0.74890 0.61196 0.81067 0.94218 0.85805 -0.04276 0.00659 0.26126 1.17433 0.81411 0.75043 0.50311 0.93448 0.91203 0.79274 0.08453 -0.01534 0.24098 0.51707 0.21951 0.49826 0.19831 0.51651 0.22364 0.51950 0.24475 0.51092 0.23362 0.51183 0.25152 0.51180 0.25164 0.51591 0.23681 4.3713 2.0555 -0.0010 4.8304 -67.5716 -61.4771 -75.3301 0.5400 -0.0026 0.0004 0.5547 6.6491 -7.2038 0.5400 -0.0026 0.0004 120.5518 24.4554 -0.0083 28.5208 20.8894 -0.0055 23.2308 6.0075 -0.0019 -0.0012 -2588.5385 -437.1084 -88.4109 -76.5398 0.0152 -52.0761 0.0041 0.0170 0.0032 -481.6701 -460.0785 -109.6979 0.0005 0.0179 -12.0023 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157.55599999999998 AuxInfo=1/0/N:9,11,8,6,7,5,3,10,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19ClNC3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;s2s3;s2;s3s5;s3;s4;s5;s1s7;s8s10;s6;s2;s7;s8;s9;s9;s9;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.982039 0.000000 4.105848 2.285056 0.000000 4.604993 1.400570 1.443100 0.000000 6.392513 1.409111 2.298534 2.298553 0.000000 5.426064 2.275648 1.447490 2.324238 1.396473 0.000000 2.792636 3.623453 1.420282 2.470611 3.702726 2.636773 0.000000 4.115496 2.556020 2.499142 1.410587 3.683195 3.674991 2.890908 0.000000 7.882548 2.535992 3.778219 3.722100 1.502051 2.632056 5.158371 5.048088 0.000000 1.832521 4.150841 2.412625 2.772915 4.639216 3.828009 1.402005 2.446992 6.140232 0.000000 2.792747 3.773347 2.841443 2.417172 4.663496 4.257455 2.485656 1.410685 6.126120 1.420346 0.000000 5.821763 3.324933 2.274309 3.381474 2.211498 1.088590 3.086141 4.686367 3.010196 4.434692 5.104018 0.000000 6.735769 1.018056 3.270492 2.156087 2.159007 3.252918 4.554462 2.921266 2.804038 4.910549 4.287413 4.265870 0.000000 2.924601 4.484869 2.199822 3.475625 4.277823 2.994720 1.093671 3.984351 5.625634 2.176978 3.472166 3.055261 5.465048 0.000000 4.968814 2.910374 3.499698 2.197828 4.239239 4.519593 3.986230 1.095385 5.436700 3.441702 2.176236 5.578839 2.890082 5.079578 0.000000 8.208560 3.438088 4.153958 4.438934 2.144617 2.784002 5.420763 5.827794 1.101785 6.566583 6.765811 2.738093 3.855736 5.682607 6.341322 0.000000 8.411136 2.877795 4.371656 4.137615 2.173740 3.350006 5.753195 5.366026 1.107445 6.648797 6.518537 3.768611 2.903197 6.273699 5.627959 1.783186 0.000000 8.411255 2.877217 4.371807 4.137291 2.173735 3.350430 5.753439 5.365538 1.107437 6.648810 6.518243 3.769348 2.902165 6.274153 5.627216 1.783198 1.786831 0.000000 2.895400 4.711350 3.934368 3.419356 5.703322 5.349951 3.460554 2.181245 7.141157 2.180491 1.093502 6.193122 5.090349 4.352954 2.515887 7.824218 7.487395 7.487007 0.000000 3.1016095 0.4828533 0.4189239 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= 130 130 130 130 130 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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= 3741 NPrTT= 18782 LenC2= 3472 LenP2D= 12242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.86D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 130 130 130 130 130 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -861.730760214311 -861.786060113765 -0.055299899454 -861.911768272400 -0.125708158635 -861.918222037177 -0.006453764778 -861.943177341988 -0.024955304811 -861.943982932525 -0.000805590537 -861.944041136184 -0.000058203659 -861.944049924771 -0.000008788588 -861.944051156153 -0.000001231382 -861.943986821566 0.000064334587 -861.943986934321 -0.000000112755 -861.943986902857 0.000000031465 -861.943987043447 -0.000000140591 -861.943987046801 -0.000000003354 -861.943987047069 -0.000000000268 -861.943987047112 -0.000000000043 -861.943987047118 -0.000000000005 -861.943987047114 0.000000000004 -861.943987047 18 8.594327497194e+02 -3.289117085293e+03 9.370330731372e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 402653184 MDV= 361668586 LenX= 361668586 LenY= 361650189 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.71979646e+00 8.08695408e-01 -3.93490205e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.044713623 -0.015849142 -0.000000823 0.004733638 0.030496427 0.000002067 -0.017141464 -0.021705632 0.000003032 -0.006997213 0.028311985 -0.000021890 0.011036032 -0.013817375 -0.000027348 0.002336999 -0.024860454 -0.000018703 -0.002144668 -0.008656469 0.000029853 0.002497589 0.001554938 0.000022783 0.007103714 -0.002297690 0.000083703 0.038723681 -0.005043341 0.000001687 -0.004388616 0.023911788 -0.000018280 0.001458908 -0.004464792 0.000002211 0.003134639 0.005619066 0.000004117 -0.002529115 -0.005174959 -0.000001928 -0.000416648 0.007189933 0.000000633 0.000962403 -0.003687997 -0.000004904 0.005653165 0.003494148 -0.005615338 0.005650939 0.003486437 0.005558941 -0.004960360 0.001493130 0.000000186 0.044713623 0.012107087 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -861.955234294783 -861.955292703309 -0.000058408526 -861.955281675219 0.000011028090 -861.955302716874 -0.000021041655 -861.955303107834 -0.000000390959 -861.955303200134 -0.000000092300 -861.955303202162 -0.000000002027 -861.955303202494 -0.000000000332 -861.955303202609 -0.000000000115 -861.955303202605 0.000000000004 -861.955303203 10 8.586133392600e+02 -3.263728636072e+03 9.248486182576e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 402653184 MDV= 361668586 LenX= 361668586 LenY= 361650189 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= 9045 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 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 -100.687802 -14.046379 -9.952700 -9.949887 -9.942737 -9.914752 -9.912232 -9.911955 -9.910007 -9.909125 -9.894225 -9.166860 -6.992536 -6.978847 -6.978710 -0.902423 -0.792831 -0.745294 -0.721322 -0.691391 -0.661565 -0.627430 -0.559818 -0.537132 -0.526742 -0.488664 -0.433665 -0.418758 -0.405140 -0.400225 -0.393451 -0.376690 -0.361987 -0.358290 -0.352561 -0.326609 -0.318426 -0.309303 -0.261682 -0.255577 -0.252541 -0.195027 -0.186037 -0.049082 -0.015725 -0.003172 0.020528 0.046959 0.082221 0.111267 0.114058 0.124315 0.126587 0.136088 0.142645 0.158810 0.168567 0.169048 0.183859 0.204791 0.214275 0.237651 0.239796 0.242605 0.275915 0.287300 0.295757 0.299307 0.323304 0.332957 0.344608 0.354942 0.362946 0.370766 0.373281 0.386847 0.388161 0.404953 0.408327 0.421844 0.430524 0.436422 0.454938 0.462579 0.489389 0.508445 0.530386 0.549229 0.572569 0.579502 0.621050 0.637002 0.648757 0.675889 0.694028 0.701895 0.745884 0.783205 0.799427 0.811741 0.838552 0.891697 0.903861 0.943410 0.972837 0.975351 1.015317 1.024486 1.048521 1.071975 1.097003 1.114822 1.168232 1.189559 1.263667 1.300490 1.315339 1.411156 1.463456 5.889451 5.922934 5.924918 8.823863 22.284929 22.455001 22.517268 22.573642 22.617106 22.640455 22.690508 22.730836 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0.05737 0.07983 -0.04479 0.00905 -0.05640 0.00002 0.07023 -0.00713 -0.01722 0.01833 -0.01538 -0.14871 -0.10806 0.25077 -0.03533 0.10707 0.07106 0.12220 0.00020 -0.04695 -0.17287 -0.51303 0.54714 0.85617 -0.25780 0.14397 -0.21412 -0.96834 -0.04035 0.00000 0.00894 0.01970 0.03375 0.02283 -0.00280 0.01084 0.00480 -0.00175 -0.00106 0.00048 0.00693 0.01462 0.00104 0.00615 0.00012 0.00145 0.00301 0.00101 -0.00008 0.00191 0.00058 -0.00064 0.00162 -0.00086 0.00049 0.00335 0.00021 0.00000 -0.00075 -0.00633 -0.01107 -0.00102 0.00027 -0.00960 0.00678 0.00589 0.00498 0.00299 0.01259 0.03329 -0.03263 0.03760 0.05222 0.00002 -0.00848 -0.06749 0.00000 0.00445 -0.16174 0.09632 -0.00002 0.08193 0.00000 0.01499 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.22440 0.00000 -0.01931 0.10770 0.00067 0.54556 0.01617 -0.47616 -0.07613 0.01104 0.17528 0.23499 -0.00041 0.12898 -0.07017 1.01741 -0.67444 -0.00026 -0.42942 0.00010 -0.75810 0.41422 0.06208 0.00057 0.00000 0.94388 -1.08663 2.16958 0.12314 0.00070 1.70240 0.00607 0.76460 0.08298 0.55153 0.20450 0.36412 0.00040 0.00057 0.57104 0.00023 -0.30602 0.67492 1.93831 0.00274 2.40445 2.27350 -0.36792 -0.98548 0.08339 -0.00003 0.16349 -0.03981 0.94815 -0.01521 -0.64814 0.12422 -0.34328 -1.25282 0.17383 -0.79248 0.67581 -0.95768 0.00015 0.13173 1.34225 1.23149 -1.48507 -2.63889 0.69707 -0.09553 0.50179 3.25060 -0.58313 -0.00001 0.08906 -0.06149 -0.24373 -0.10300 -0.00444 -0.11290 -0.08653 0.00849 -0.02224 0.04926 -0.05689 -0.04867 -0.08379 -0.04971 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74383 1.22403 0.97448 1.01051 1.08521 0.92978 1.78437 1.80068 1.80263 0.22882 0.22757 0.22803 0.68847 0.89578 0.91416 0.62470 0.93103 0.99209 1.15912 0.83115 0.82408 0.74302 0.97426 0.98785 1.16099 0.14166 0.17235 0.46974 1.17433 0.81399 0.75575 0.40171 0.92356 0.89208 0.80376 -0.11852 -0.17936 0.22539 1.17431 0.81400 0.75985 0.29844 0.82752 0.93567 0.83448 -0.01404 -0.05720 0.20656 1.17443 0.81417 0.76437 0.29950 0.91200 0.81895 0.81518 -0.11826 -0.06946 0.21580 1.17427 0.81415 0.73747 0.56611 0.87778 0.93388 0.83860 0.07835 0.22262 0.28273 1.17433 0.81405 0.74655 0.55395 0.89892 0.94310 0.78697 0.04702 0.19716 0.23693 1.17433 0.81417 0.74644 0.52443 0.90480 0.93200 0.79469 0.02252 0.16590 0.25980 1.17417 0.81436 0.72150 0.72056 0.87083 0.94255 0.92870 0.15356 0.26678 0.21265 1.17449 0.81400 0.74793 0.64545 0.76248 0.92239 0.84704 -0.03027 -0.03856 0.25989 1.17437 0.81415 0.75127 0.52361 0.92998 0.89920 0.78726 0.08981 -0.00638 0.24561 0.51322 0.22627 0.49398 0.20199 0.51148 0.22534 0.51418 0.25252 0.50830 0.23955 0.50676 0.25831 0.50676 0.25835 0.51184 0.23840 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl N C C C C C C C C C H H H H H H H H -0.086177 -0.464221 0.307300 0.220397 0.373333 -0.525960 -0.398975 -0.339088 -0.805635 -0.104844 -0.208879 0.260508 0.304034 0.263173 0.233303 0.252155 0.234932 0.234889 0.249755 0.00000 1.89569256e+00 8.20436068e-01 -1.89310050e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8184 2.0853 0.0000 5.2503 -68.8842 -60.9842 -76.0254 -0.1574 -0.0007 0.0001 -0.2530 7.6471 -7.3941 -0.1574 -0.0007 0.0001 136.3920 25.0307 0.0116 30.2190 23.5280 0.0020 24.8615 6.0734 0.0062 -0.0012 -2707.4481 -451.1861 -89.9328 -90.5206 0.0482 -58.7595 -0.0027 0.0500 -0.0022 -501.0333 -481.0137 -114.0150 0.0019 0.0241 -14.2083 0 -861.9553032 7.333E-9 2.439E-4 -0.1880783,5.6854205,-5.4973421,-0.1170002,-0.0005172,0.0000427 C01 [X(C9H8Cl1N1)] 1.8956926 0.8204361 -0.0000189 @ -0.000248286 -0.000157218 0.000000556 -0.000113401 -0.000562098 0.000000043 0.000599772 0.000441116 0.000001690 0.000006610 -0.000548559 -0.000003532 0.000040142 0.000538913 0.000004607 -0.000128461 0.000043511 0.000000067 -0.000384442 -0.000236341 0.000003186 -0.000071244 0.000316574 0.000002808 -0.000085801 -0.000073579 -0.000005578 0.000545300 0.000766040 -0.000000463 -0.000321205 -0.000609473 -0.000001792 -0.000044482 0.000034053 -0.000001430 -0.000078883 -0.000075710 -0.000000200 0.000098877 0.000092064 -0.000001765 0.000100877 -0.000071865 -0.000000706 0.000077506 0.000140798 -0.000000014 -0.000068234 -0.000062945 0.000065962 -0.000067401 -0.000063883 -0.000062780 0.000142755 0.000088605 -0.000000658 157.55599999999998 AuxInfo=1/0/N:9,11,8,6,7,5,3,10,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19ClNC3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;s2s3;s2;s3s5;s3;s4;s5;s1s7;s8s10;s6;s2;s7;s8;s9;s9;s9;s11;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000070636 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H8ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 157.55599999999998 0 1 AuxInfo=1/0/N:9,11,8,6,7,5,3,10,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19ClNC3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;s2s3;s2;s3s5;s3;s4;s5;s1s7;s8s10;s6;s2;s7;s8;s9;s9;s9;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26588.inp" -scrdir="/scratch/" chk=000070636-Freq.chk nprocshared=8 mem=31GB #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 000070636 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 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 2 0 0 0 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 (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| 0.000760 0.000232 0.006907 0.002540 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.253164e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 618.3113979548 134 308 134 43 43 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157.55599999999998 AuxInfo=1/0/N:9,11,8,6,7,5,3,10,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19ClNC3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;s2s3;s2;s3s5;s3;s4;s5;s1s7;s8s10;s6;s2;s7;s8;s9;s9;s9;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.982039 0.000000 4.105847 2.285056 0.000000 4.604993 1.400569 1.443100 0.000000 6.392513 1.409110 2.298534 2.298552 0.000000 5.426064 2.275647 1.447490 2.324237 1.396473 0.000000 2.792636 3.623452 1.420281 2.470611 3.702726 2.636773 0.000000 4.115496 2.556020 2.499142 1.410588 3.683195 3.674990 2.890908 0.000000 7.882548 2.535992 3.778219 3.722100 1.502052 2.632056 5.158370 5.048087 0.000000 1.832521 4.150841 2.412624 2.772915 4.639215 3.828008 1.402004 2.446992 6.140232 0.000000 2.792747 3.773348 2.841443 2.417173 4.663496 4.257455 2.485656 1.410686 6.126120 1.420346 0.000000 5.821763 3.324933 2.274309 3.381474 2.211498 1.088591 3.086141 4.686368 3.010196 4.434692 5.104018 0.000000 6.735769 1.018057 3.270492 2.156087 2.159007 3.252918 4.554462 2.921266 2.804038 4.910549 4.287414 4.265871 0.000000 2.924601 4.484868 2.199821 3.475625 4.277823 2.994720 1.093671 3.984351 5.625633 2.176978 3.472166 3.055261 5.465048 0.000000 4.968814 2.910374 3.499698 2.197829 4.239239 4.519593 3.986230 1.095385 5.436700 3.441702 2.176237 5.578840 2.890083 5.079579 0.000000 8.208559 3.438087 4.153958 4.438933 2.144617 2.784002 5.420762 5.827793 1.101785 6.566583 6.765811 2.738092 3.855736 5.682606 6.341322 0.000000 8.411136 2.877794 4.371656 4.137614 2.173740 3.350006 5.753194 5.366025 1.107445 6.648797 6.518537 3.768611 2.903197 6.273698 5.627959 1.783186 0.000000 8.411255 2.877216 4.371808 4.137291 2.173735 3.350430 5.753438 5.365537 1.107437 6.648810 6.518243 3.769348 2.902165 6.274153 5.627216 1.783198 1.786831 0.000000 2.895399 4.711350 3.934367 3.419356 5.703321 5.349951 3.460554 2.181245 7.141157 2.180491 1.093502 6.193122 5.090350 4.352955 2.515887 7.824217 7.487395 7.487007 0.000000 C9H8ClN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157.55599999999998 AuxInfo=1/0/N:9,11,8,6,7,5,3,10,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19ClNC3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;s2s3;s2;s3s5;s3;s4;s5;s1s7;s8s10;s6;s2;s7;s8;s9;s9;s9;s11;/rC:;;;;;;;;;;;;;;;;;;; 3.1016101 0.4828534 0.4189239 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= 3741 NPrTT= 18782 LenC2= 3472 LenP2D= 12242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.86D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 130 130 130 130 130 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -861.765201893902 -861.807544811312 -0.042342917410 -861.918625291780 -0.111080480469 -861.921563789908 -0.002938498127 -861.954350249432 -0.032786459524 -861.955238120449 -0.000887871017 -861.955325557611 -0.000087437162 -861.955338542531 -0.000012984920 -861.955340187321 -0.000001644790 -861.955314550404 0.000025636917 -861.955314601595 -0.000000051191 -861.955314602712 -0.000000001117 -861.955314773981 -0.000000171269 -861.955314780055 -0.000000006074 -861.955314780156 -0.000000000101 -861.955314780246 -0.000000000090 -861.955314780247 -0.000000000001 -861.955314780254 -0.000000000007 -861.955314780 18 8.586131879426e+02 -3.263728388228e+03 9.248484875502e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42215207. IVT= 74552 IEndB= 74552 NGot= 4160749568 MDV= 4119764482 LenX= 4119764482 LenY= 4119746085 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= 9045 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 4160749240 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146447. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.52D-15 1.67D-09 XBig12= 4.21D+02 1.10D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.52D-15 1.67D-09 XBig12= 9.34D+01 1.72D+00. 57 vectors produced by pass 2 Test12= 6.52D-15 1.67D-09 XBig12= 7.17D-01 1.72D-01. 57 vectors produced by pass 3 Test12= 6.52D-15 1.67D-09 XBig12= 6.25D-04 4.62D-03. 43 vectors produced by pass 4 Test12= 6.52D-15 1.67D-09 XBig12= 1.26D-07 5.25D-05. 8 vectors produced by pass 5 Test12= 6.52D-15 1.67D-09 XBig12= 1.86D-11 5.13D-07. 2 vectors produced by pass 6 Test12= 6.52D-15 1.67D-09 XBig12= 2.21D-15 7.53D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 281 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.679 2.256 108.058 -0.008 -0.002 48.869 342.751 -3.729 227.588 -0.018 -0.004 72.133 (Enter /mnt/data/applications/G09/g09/l716.exe) PT405.800S Fri Jun 9 02:57:14 2017 -100.68780 -14.04639 -9.95271 -9.94989 -9.94274 -9.91476 -9.91223 -9.91196 -9.91001 -9.90913 -9.89422 -9.16686 -6.99254 -6.97885 -6.97871 -0.90243 -0.79284 -0.74530 -0.72132 -0.69139 -0.66156 -0.62743 -0.55982 -0.53713 -0.52674 -0.48867 -0.43367 -0.41876 -0.40514 -0.40023 -0.39345 -0.37669 -0.36199 -0.35829 -0.35256 -0.32661 -0.31843 -0.30931 -0.26169 -0.25558 -0.25254 -0.19503 -0.18604 -0.04908 -0.01573 -0.00318 0.02052 0.04695 0.08221 0.11126 0.11406 0.12432 0.12659 0.13609 0.14265 0.15881 0.16857 0.16903 0.18386 0.20478 0.21428 0.23765 0.23978 0.24260 0.27584 0.28731 0.29575 0.29932 0.32331 0.33299 0.34458 0.35494 0.36295 0.37073 0.37328 0.38684 0.38817 0.40497 0.40820 0.42182 0.43052 0.43642 0.45490 0.46258 0.48937 0.50847 0.53043 0.54923 0.57257 0.57949 0.62106 0.63702 0.64876 0.67588 0.69402 0.70189 0.74589 0.78321 0.79944 0.81174 0.83854 0.89168 0.90385 0.94341 0.97283 0.97534 1.01531 1.02450 1.04852 1.07198 1.09701 1.11486 1.16827 1.18957 1.26366 1.30048 1.31535 1.41116 1.46346 5.88943 5.92295 5.92489 8.82385 22.28492 22.45500 22.51726 22.57364 22.61711 22.64045 22.69050 22.73084 22.77960 31.49927 217.72620 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl N C C C C C C C C C H H H H H H H H -0.086184 -0.464326 0.307245 0.220530 0.373395 -0.526016 -0.398946 -0.339097 -0.805653 -0.104857 -0.208881 0.260516 0.304052 0.263179 0.233313 0.252160 0.234924 0.234881 0.249765 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl N C C C C C C C C C -0.086184 -0.160274 0.307245 0.220530 0.373395 -0.265500 -0.135767 -0.105783 -0.083688 -0.104857 0.040883 0.00000 -1.94450243e+00 6.96851076e-01 1.92101942e-05 1.83678729e+02 2.25582891e+00 1.08057572e+02 -8.13844437e-03 -1.61547963e-03 4.88689979e+01 0.0006 0.0021 0.0022 5.4920 7.8200 19.2874 87.7379 115.0798 176.8586 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 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 87.7202 115.0626 176.8545 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