Gaussian 09 GINC-KIMIK2131 CBGUSER 000080133 EM64L-G09RevD.01 12-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 181.53609999999992 1 1 AuxInfo=1/0/N:9,12,8,7,11,10,1,6,5,4,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.2,11.1,12.1/rA:15ClO1O1NN2N1C3C3C3C3C3C3HHH/rB:;;s2s3;;s5;s4;s7;s7;s5;s1s8s10;s9s10;s8;s9;s12;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20508.inp" -scrdir="/scratch/" chk=000080133.chk nprocshared=8 mem=31GB #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 000080133 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 16 16 14 14 14 12 12 12 12 12 12 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 7 7 8 8 9 9 10 10 12 11 4 4 7 6 10 8 9 11 13 12 14 11 12 15 1.7259 1.2549 1.2548 1.4198 1.0902 1.3821 1.3949 1.3949 1.395 1.0879 1.3948 1.0869 1.3949 1.3949 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 4 4 8 7 7 11 7 7 12 5 5 11 1 1 8 9 9 10 4 4 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 7 7 8 9 9 11 13 13 12 14 14 11 12 12 8 10 10 10 15 15 122.019 118.9796 119.0014 120.0463 119.9519 120.0017 119.9939 121.1317 118.8744 120.0052 122.0376 117.9572 121.2442 118.7465 120.0091 118.8964 121.1065 119.997 119.9931 119.5237 120.4831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 6 6 5 5 10 10 1 1 -1 -2 180.0113 estimate D2E/DX2|estimate D2E/DX2 179.9959 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 2 2 3 3 4 4 9 9 4 4 8 8 7 7 13 13 7 7 14 14 5 5 12 12 5 5 11 11 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 8 9 8 9 11 13 11 13 12 14 12 14 1 10 1 10 10 15 10 15 1 8 1 8 9 15 9 15 179.8501 -0.0099 -0.1603 179.9797 -179.8552 0.1127 0.0047 179.9727 179.8553 -0.1021 -0.0047 -179.9621 -179.9576 -0.0095 0.0737 -179.9781 0.0095 -179.9667 179.9686 -0.0076 -0.1707 179.8823 179.9612 0.0142 -179.8856 0.0903 -0.0142 179.9617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 76 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 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= 3403 NPrTT= 17651 LenC2= 3101 LenP2D= 10996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.95D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01430 0.01933 0.01950 0.02154 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.07497 0.09394 0.13966 0.15664 0.16011 0.17906 0.22161 0.23443 0.24851 0.24989 0.25031 0.25182 0.26490 0.32299 0.33956 0.35070 0.35200 0.35287 0.42553 0.42969 0.46023 0.46510 0.46574 0.48354 0.49867 0.66572 0.81518 1.47189 RFO step: Lambda=-1.09677004D-06. 1 2 3 0.00077703 0.00000111 0.00000000 0.00000170 0.00000134 0.00000134 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 3.36290 2.42368 2.42326 2.85456 2.18654 2.60467 2.66335 2.67588 2.65141 2.06908 2.64394 2.06665 2.71605 2.70496 2.06756 2.21100 2.03360 2.03858 2.05499 2.06541 2.16278 2.06544 2.09168 2.12606 2.06979 2.08867 2.12472 2.07466 2.07129 2.13724 2.11081 2.10611 2.06626 2.06486 2.11834 2.09999 3.14455 3.14218 3.14097 -0.00051 -0.00120 3.14050 -3.14151 0.00012 -0.00003 -3.14159 3.14155 0.00002 0.00008 -3.14146 3.14153 -0.00001 -0.00010 3.14154 -0.00007 3.14155 3.14146 -0.00010 0.00007 -3.14157 -3.14152 0.00002 -3.14157 -0.00001 0.00002 3.14159 0.00012 0.00008 0.00015 0.00025 -0.00071 0.00014 0.00005 0.00017 0.00014 0.00006 0.00006 0.00003 0.00007 0.00015 0.00005 0.00019 -0.00012 -0.00008 -0.00001 0.00009 -0.00008 0.00013 0.00002 -0.00015 0.00003 0.00009 -0.00012 -0.00004 -0.00004 0.00008 0.00001 0.00012 -0.00013 -0.00003 -0.00007 0.00010 0.00003 -0.00005 -0.00002 -0.00003 0.00003 0.00003 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 0.00016 0.00009 0.00013 0.00005 -0.00010 0.00010 0.00021 0.00025 0.00015 0.00003 0.00009 0.00001 0.00007 0.00013 0.00009 -0.00033 0.00010 0.00025 0.00014 0.00016 -0.00029 0.00027 0.00003 -0.00030 0.00013 0.00013 -0.00026 -0.00006 -0.00006 0.00012 0.00002 0.00017 -0.00019 -0.00004 -0.00017 0.00021 0.00023 0.00009 -0.00013 -0.00020 0.00020 0.00013 -0.00007 -0.00003 0.00001 0.00004 0.00004 0.00001 -0.00003 -0.00006 0.00000 0.00005 -0.00003 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00005 0.00001 -0.00003 -0.00008 -0.00003 -0.00002 0.00005 0.00007 0.00007 -0.00013 -0.00008 0.00062 -0.00039 0.00012 -0.00020 0.00004 0.00011 0.00014 0.00004 0.00006 -0.00003 0.00013 0.00005 0.00102 -0.00051 -0.00051 -0.00014 0.00023 -0.00009 0.00029 0.00029 -0.00058 0.00000 0.00056 -0.00055 -0.00004 -0.00010 0.00014 -0.00002 0.00031 -0.00029 -0.00005 -0.00034 0.00039 -0.00002 -0.00326 0.00004 0.00003 0.00020 0.00018 0.00005 -0.00001 0.00006 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00004 -0.00015 0.00010 -0.00010 0.00008 0.00003 0.00008 0.00003 -0.00014 0.00005 0.00003 0.00022 -0.00002 0.00004 -0.00018 -0.00013 0.00023 -0.00003 0.00006 0.00066 -0.00049 0.00022 0.00001 0.00029 0.00027 0.00016 0.00012 0.00007 0.00005 0.00026 0.00014 0.00069 -0.00042 -0.00027 -0.00001 0.00039 -0.00038 0.00056 0.00032 -0.00088 0.00013 0.00069 -0.00081 -0.00009 -0.00016 0.00025 0.00000 0.00048 -0.00048 -0.00008 -0.00051 0.00059 0.00021 -0.00317 -0.00008 -0.00017 0.00040 0.00031 -0.00002 -0.00004 0.00007 0.00005 0.00004 0.00000 -0.00005 -0.00009 0.00004 -0.00011 0.00007 -0.00009 0.00008 0.00001 0.00012 0.00005 -0.00009 0.00006 -0.00001 0.00015 -0.00005 0.00002 -0.00013 -0.00006 3.36313 2.42365 2.42332 2.85522 2.18605 2.60490 2.66336 2.67617 2.65168 2.06924 2.64406 2.06672 2.71610 2.70522 2.06770 2.21170 2.03318 2.03831 2.05499 2.06580 2.16240 2.06600 2.09200 2.12519 2.06992 2.08935 2.12391 2.07457 2.07113 2.13749 2.11081 2.10659 2.06579 2.06477 2.11783 2.10058 3.14476 3.13901 3.14088 -0.00068 -0.00080 3.14082 -3.14153 0.00008 0.00003 -3.14154 3.14159 0.00002 0.00002 -3.14154 3.14157 -0.00012 -0.00004 3.14145 0.00001 3.14157 3.14158 -0.00005 -0.00002 -3.14151 -3.14153 0.00017 3.14156 0.00001 -0.00011 3.14152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000706 0.000118 0.004360 0.000777 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.295984e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 5 5 7 7 8 8 9 9 10 10 12 11 4 4 7 6 10 8 9 11 13 12 14 11 12 15 1.7796 1.2826 1.2823 1.5106 1.1571 1.3783 1.4094 1.416 1.4031 1.0949 1.3991 1.0936 1.4373 1.4314 1.0941 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 2 2 3 4 4 8 7 7 11 7 7 12 5 5 11 1 1 8 9 9 10 4 4 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 7 7 8 9 9 11 13 13 12 14 14 11 12 12 8 10 10 10 15 15 126.6813 116.5166 116.8022 117.7425 118.3393 123.9182 118.341 119.8445 121.8145 118.5905 119.6718 121.7377 118.8694 118.676 122.4546 120.9406 120.6712 118.3882 118.3075 121.3718 120.3207 -DE/DX = 0.0002|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 A22 6 5 10 1 -1 180.1695 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 2 3 3 4 4 9 9 4 4 8 8 7 7 13 13 7 7 14 14 5 5 12 12 5 5 11 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 8 9 8 9 11 13 11 13 12 14 12 14 1 10 1 10 10 15 10 15 1 8 1 8 9 15 9 179.9641 -0.0295 -0.0689 179.9376 -179.9952 0.007 -0.002 -179.9998 179.9976 0.001 0.0045 -179.9921 179.9963 -0.0008 -0.0059 179.997 -0.0039 179.9978 179.9926 -0.0057 0.0041 -179.9987 -179.996 0.0011 180.0012 -0.0005 0.0013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 181.53609999999992 AuxInfo=1/0/N:9,12,8,7,11,10,1,6,5,4,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.2,11.1,12.1/rA:15ClO1O1NN2N1C3C3C3C3C3C3HHH/rB:;;s2s3;;s5;s4;s7;s7;s5;s1s8s10;s9s10;s8;s9;s12;/rC:;;;;;;;;;;;;;;; 0.000000 6.254276 0.000000 5.214630 2.195240 0.000000 5.127290 1.254920 1.254785 0.000000 3.017964 6.289885 6.301974 5.591345 0.000000 3.625268 7.362819 7.380626 6.681397 1.090182 0.000000 3.994599 2.305878 2.306021 1.419781 4.171603 5.261691 0.000000 2.692871 3.570210 2.728785 2.438185 3.688198 4.735370 1.394900 0.000000 4.515468 2.726499 3.569519 2.437064 3.668221 4.707497 1.394944 2.416096 0.000000 2.722458 4.940412 4.941785 4.209461 1.382142 2.472324 2.789683 2.416049 2.415864 0.000000 1.725889 4.721505 4.122995 3.714490 2.419896 3.411153 2.416045 1.394995 2.789776 1.394860 0.000000 4.014692 4.120564 4.721590 3.713665 2.389665 3.372648 2.416049 2.789937 1.394796 1.394900 2.416114 0.000000 2.810361 3.932532 2.445306 2.684808 4.560227 5.550440 2.167595 1.087919 3.409520 3.394257 2.143663 3.877704 0.000000 5.602039 2.459010 3.945522 2.698114 4.521016 5.496278 2.176206 3.414367 1.086921 3.386686 3.876201 2.132680 4.328863 0.000000 4.881981 4.772574 5.678607 4.584434 2.625426 3.368139 3.397749 3.876763 2.149597 2.159893 3.404249 1.086853 4.964554 2.439984 0.000000 1.6551261 0.5105691 0.3902013 -14.37394 -10.22292 -10.20157 -10.17615 -10.15274 -10.13659 -10.13111 -9.39964 -7.22576 -7.21156 -7.21031 -1.36772 -1.30353 -1.13228 -1.09008 -1.01856 -1.00691 -0.92386 -0.89988 -0.81386 -0.80491 -0.73161 -0.73080 -0.72183 -0.66231 -0.65524 -0.65237 -0.64532 -0.62188 -0.60841 -0.59288 -0.58698 -0.58562 -0.54097 -0.51072 -0.48103 -0.47922 -0.43969 -0.42010 -0.41543 -0.38817 -0.35386 -0.34237 -0.28771 -0.26347 -0.21588 -0.20315 -0.12264 -0.10738 -0.07855 -0.06352 -0.04660 -0.02059 -0.00815 0.01680 0.02333 0.04366 0.05327 0.05564 0.09530 0.11106 0.11240 0.12728 0.13367 0.14172 0.15520 0.16413 0.17658 0.18295 0.19547 0.19611 0.20170 0.22301 0.24508 0.24535 0.25782 0.27533 0.31636 0.31962 0.35079 0.35523 0.39335 0.41019 0.41104 0.41256 0.41840 0.47480 0.49410 0.50677 0.52018 0.52478 0.54125 0.55534 0.59649 0.61178 0.64309 0.68201 0.71199 0.72863 0.73647 0.76737 0.80900 0.86233 0.88106 0.96011 0.99461 1.02212 1.10465 1.15779 1.22748 1.24677 1.40757 1.63804 5.66904 5.69878 5.70460 8.65756 22.00323 22.29994 22.35066 22.40681 22.47461 22.55720 30.95482 31.19231 31.31696 41.30569 41.42535 217.57226 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 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9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74388 1.22394 0.97558 1.00861 1.10743 0.92743 1.79732 1.78798 1.80177 0.22671 0.22762 0.22681 0.86600 0.74571 0.91668 0.75924 0.58108 0.89682 1.13274 0.85877 0.99525 0.92844 1.22978 1.05122 1.01562 0.34110 0.24166 0.33567 1.13274 0.85877 0.99488 0.92854 1.30398 0.97687 1.01671 0.38229 0.20129 0.33600 1.15948 0.83052 0.89632 0.57773 1.01236 0.97206 1.00030 0.16408 0.04998 0.30321 1.15951 0.83038 0.90362 0.48439 1.06074 0.97750 0.99334 -0.01739 0.29306 0.26972 1.16070 0.82909 0.99006 0.86483 1.04683 0.73057 0.83934 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AuxInfo=1/0/N:9,12,8,7,11,10,1,6,5,4,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.2,11.1,12.1/rA:15ClO1O1NN2N1C3C3C3C3C3C3HHH/rB:;;s2s3;;s5;s4;s7;s7;s5;s1s8s10;s9s10;s8;s9;s12;/rC:;;;;;;;;;;;;;;; 0.000000 6.401599 0.000000 5.310706 2.292217 0.000000 5.272213 1.282555 1.282336 0.000000 3.027872 6.323492 6.325696 5.644467 0.000000 3.637832 7.463915 7.466976 6.801531 1.157066 0.000000 4.071589 2.378376 2.381821 1.510566 4.133903 5.290966 0.000000 2.775422 3.638612 2.746777 2.500047 3.692192 4.798110 1.409385 0.000000 4.645460 2.757107 3.652285 2.513488 3.681832 4.785701 1.416015 2.493735 0.000000 2.800372 4.974081 4.976627 4.266134 1.378333 2.535397 2.755570 2.439649 2.430187 0.000000 1.779571 4.792131 4.149503 3.786146 2.424564 3.467191 2.415041 1.403064 2.866219 1.437273 0.000000 4.146221 4.155763 4.801223 3.794491 2.417062 3.457097 2.420490 2.872609 1.399113 1.431404 2.514502 0.000000 2.955927 3.956086 2.389936 2.685494 4.604911 5.652864 2.172805 1.094909 3.470794 3.451400 2.187949 3.966504 0.000000 5.738234 2.405841 3.971327 2.701210 4.592300 5.636933 2.175849 3.467297 1.093625 3.440469 3.958722 2.182499 4.345636 0.000000 4.997267 4.833453 5.783075 4.689597 2.658377 3.444667 3.427031 3.966404 2.179082 2.197100 3.499132 1.094106 5.060525 2.543979 0.000000 1.5829384 0.4960661 0.3777010 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= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 3403 NPrTT= 17651 LenC2= 3093 LenP2D= 10916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.80D-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= 15 MxSgA2= 15. 1 Closed 1 0 1 -1003.66214827458 -1001.82501540207 1.837132872505 -1003.31254114444 -1.487525742366 -997.728182902535 5.584358241903 -1003.95937810627 -6.231195203738 -1003.94597116583 0.013406940444 -1003.96801219162 -0.022041025789 -1003.99471585063 -0.026703659015 -1003.99508394171 -0.000368091077 -1003.99635690081 -0.001272959104 -1003.99640153927 -0.000044638453 -1003.99641045686 -0.000008917596 -1003.99641217058 -0.000001713715 -1003.99658236003 -0.000170189454 -1003.99658235315 0.000000006888 -1003.99658251409 -0.000000160949 -1003.99658258723 -0.000000073140 -1003.99658261458 -0.000000027347 -1003.99658261583 -0.000000001248 -1003.99658261686 -0.000000001026 -1003.99658261693 -0.000000000077 -1003.99658261698 -0.000000000046 -1003.99658261696 0.000000000017 -1003.99658262 23 1.001373401305e+03 -3.795634637189e+03 1.066094362222e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214979. IVT= 74324 IEndB= 74324 NGot= 4160749568 MDV= 4119764710 LenX= 4119764710 LenY= 4119746313 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. -3.46681822e+00 -8.47357231e-01 -1.70220940e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 8 8 7 7 7 6 6 6 6 6 6 1 1 1 -0.018309777 0.024572385 0.000039105 0.013498931 -0.046455957 0.000071100 0.005655283 0.048556489 -0.000004413 0.026200050 0.003272630 -0.000085743 0.171908350 0.022982735 -0.000409298 -0.177073261 -0.020237187 0.000353178 -0.036645318 -0.000726635 0.000116097 0.001964452 0.011163207 0.000002905 -0.005592193 -0.021162328 -0.000036179 -0.009524049 -0.009231572 0.000136296 0.011155063 0.013504486 -0.000108023 0.007757832 -0.023356880 -0.000054235 0.004637787 0.003069868 -0.000009173 0.006360086 -0.000985731 -0.000007536 -0.001993235 -0.004965511 -0.000004081 0.177073261 0.039819668 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1004.01981403347 -1004.02032103939 -0.000507005922 -1004.02031915827 0.000001881119 -1004.02031768208 0.000001476190 -1004.02032553898 -0.000007856898 -1004.02032954906 -0.000004010081 -1004.02046175341 -0.000132204345 -1004.02046180016 -0.000000046749 -1004.02046125417 0.000000545991 -1004.02046185047 -0.000000596306 -1004.02046197109 -0.000000120618 -1004.02046197924 -0.000000008153 -1004.02046198099 -0.000000001746 -1004.02046198114 -0.000000000150 -1004.02046198113 0.000000000011 -1004.02046198114 -0.000000000007 -1004.02046198 16 1.000373775050e+03 -3.767018901380e+03 1.052618531643e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214979. IVT= 74324 IEndB= 74324 NGot= 4160749568 MDV= 4119764710 LenX= 4119764710 LenY= 4119746313 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. (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 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 -100.919699 -18.965390 -18.965207 -14.405431 -14.385257 -14.375544 -10.225711 -10.208794 -10.181314 -10.159246 -10.141422 -10.136210 -9.397981 -7.224558 -7.210007 -7.208742 -1.309480 -1.276999 -1.125295 -1.074698 -1.004557 -0.992460 -0.909359 -0.892402 -0.796803 -0.794744 -0.726191 -0.699994 -0.696861 -0.663518 -0.642845 -0.641651 -0.634545 -0.619900 -0.609343 -0.594806 -0.588138 -0.573095 -0.542524 -0.505773 -0.476417 -0.476095 -0.442130 -0.426707 -0.415408 -0.400596 -0.360370 -0.355127 -0.294191 -0.266586 -0.230784 -0.223008 -0.131075 -0.121238 -0.114444 -0.065668 -0.059309 -0.031901 -0.014702 -0.006056 0.012298 0.025595 0.048210 0.058093 0.082932 0.093529 0.116933 0.124721 0.132865 0.134669 0.158194 0.158905 0.177172 0.179772 0.185215 0.194114 0.197822 0.219863 0.231543 0.246544 0.247983 0.268370 0.297727 0.313376 0.344662 0.347352 0.373456 0.393837 0.404455 0.405899 0.412108 0.452194 0.469054 0.499576 0.516354 0.516749 0.533909 0.546499 0.593054 0.604893 0.610824 0.677452 0.704890 0.719340 0.720863 0.764755 0.805044 0.857679 0.865613 0.957739 1.000343 1.026502 1.108566 1.140381 1.219143 1.228194 1.395945 1.601582 5.669994 5.698225 5.703040 8.631057 22.003595 22.290561 22.337875 22.378376 22.470436 22.529303 30.986796 31.176395 31.258634 41.284857 41.396561 217.537272 137.016807 29.116174 29.116256 22.039605 22.047735 22.046406 15.955152 15.955723 15.954860 15.954796 15.953176 15.954011 21.399106 20.479106 20.498739 20.499623 2.491604 2.511470 2.815633 1.820690 2.241597 2.050965 1.898182 2.115130 1.739317 2.022439 1.778541 1.620556 1.644073 2.342469 2.221083 1.788690 1.677612 1.453879 1.845837 2.469464 1.817708 1.290796 1.601110 1.690039 2.450760 1.437942 1.853121 2.479367 2.427703 2.601836 2.079794 2.377134 2.549555 1.562321 2.233145 2.841598 2.864803 2.046934 3.059147 1.397791 1.661724 1.694895 1.783872 2.715607 1.228742 1.837358 2.643313 1.262137 1.869429 1.933063 1.399614 2.035423 1.472280 1.330436 1.572831 1.952081 1.826634 2.302523 1.471021 2.065199 1.533186 2.130886 2.139484 2.136032 1.588902 1.940975 2.253817 1.624445 1.950997 2.852225 2.677426 2.771809 2.631205 2.008684 2.379430 3.518720 2.630168 2.220820 2.159800 2.898437 2.777770 2.663780 2.291854 2.791047 2.998871 2.291485 2.575930 2.789604 2.689962 2.870584 2.919752 2.846562 2.986896 3.647469 3.141909 3.319508 2.698705 3.861305 3.982955 2.938801 4.857876 5.356861 16.508152 16.544851 16.530563 34.881663 57.411276 57.411067 57.405656 57.391708 57.398436 57.382858 80.070197 80.066800 80.064151 105.851317 105.837901 561.968733 1.000373775050D+03 PT592.600S 2017-06-12T02:00:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O O N N N C C C C C C H H H 0.179382 -0.130247 -0.132085 0.033945 0.045132 0.224579 0.491028 -0.319830 -0.353554 0.631935 -0.381514 -0.295063 0.354751 0.343575 0.307967 1.00000 -14.37554 -10.22571 -10.20879 -10.18131 -10.15925 -10.14142 -10.13621 -9.39798 -7.22456 -7.21001 -7.20874 -1.30948 -1.27700 -1.12530 -1.07470 -1.00456 -0.99246 -0.90936 -0.89240 -0.79680 -0.79474 -0.72619 -0.69999 -0.69686 -0.66352 -0.64285 -0.64165 -0.63455 -0.61990 -0.60934 -0.59481 -0.58814 -0.57310 -0.54252 -0.50577 -0.47642 -0.47610 -0.44213 -0.42671 -0.41541 -0.40060 -0.36037 -0.35513 -0.29419 -0.26659 -0.23078 -0.22301 -0.13108 -0.12124 -0.11444 -0.06567 -0.05931 -0.03190 -0.01470 -0.00606 0.01230 0.02560 0.04821 0.05809 0.08293 0.09353 0.11693 0.12472 0.13286 0.13467 0.15819 0.15891 0.17717 0.17977 0.18521 0.19411 0.19782 0.21986 0.23154 0.24654 0.24798 0.26837 0.29773 0.31338 0.34466 0.34735 0.37346 0.39384 0.40446 0.40590 0.41211 0.45219 0.46905 0.49958 0.51635 0.51675 0.53391 0.54650 0.59305 0.60489 0.61082 0.67745 0.70489 0.71934 0.72086 0.76476 0.80504 0.85768 0.86561 0.95774 1.00034 1.02650 1.10857 1.14038 1.21914 1.22819 1.39594 1.60158 5.66999 5.69823 5.70304 8.63106 22.00360 22.29056 22.33788 22.37838 22.47044 22.52930 30.98680 31.17640 31.25863 41.28486 41.39656 217.53727 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|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 -100.91970 -18.96539 -18.96521 -14.40543 -14.38526 -14.37554 -10.22571 -10.20879 -10.18131 -10.15925 -10.14142 -10.13621 -9.39798 -7.22456 -7.21001 -7.20874 -1.30948 -1.27700 -1.12530 -1.07470 -1.00456 -0.99246 -0.90936 -0.89240 -0.79680 -0.79474 -0.72619 -0.69999 -0.69686 -0.66352 -0.64285 -0.64165 -0.63455 -0.61990 -0.60934 -0.59481 -0.58814 -0.57310 -0.54252 -0.50577 -0.47642 -0.47610 -0.44213 -0.42671 -0.41541 -0.40060 -0.36037 -0.35513 -0.29419 -0.26659 -0.23078 -0.22301 -0.13108 -0.12124 -0.11444 -0.06567 -0.05931 -0.03190 -0.01470 -0.00606 0.01230 0.02560 0.04821 0.05809 0.08293 0.09353 0.11693 0.12472 0.13286 0.13467 0.15819 0.15891 0.17717 0.17977 0.18521 0.19411 0.19782 0.21986 0.23154 0.24654 0.24798 0.26837 0.29773 0.31338 0.34466 0.34735 0.37346 0.39384 0.40446 0.40590 0.41211 0.45219 0.46905 0.49958 0.51635 0.51675 0.53391 0.54650 0.59305 0.60489 0.61082 0.67745 0.70489 0.71934 0.72086 0.76476 0.80504 0.85768 0.86561 0.95774 1.00034 1.02650 1.10857 1.14038 1.21914 1.22819 1.39594 1.60158 5.66999 5.69823 5.70304 8.63106 22.00360 22.29056 22.33788 22.37838 22.47044 22.52930 30.98680 31.17640 31.25863 41.28486 41.39656 217.53727 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 -0.00158 0.00000 -0.00013 0.00028 0.00002 0.00008 0.00902 0.01991 0.01901 0.00979 0.01443 -0.00720 -0.00134 0.00921 0.00193 0.00000 0.00349 -0.00058 -0.00008 0.00000 0.00442 -0.00928 -0.00045 -0.00164 0.00000 0.00193 0.00000 0.00073 0.00000 0.00000 0.00000 -0.00028 0.00000 0.00000 0.00021 0.00000 0.00000 -0.00001 -0.00965 0.00421 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-0.00009 0.02205 0.00001 0.00001 -0.00044 -0.15244 -0.44942 -0.00152 0.24643 -0.80664 -0.47412 -0.31392 0.17462 0.30262 -0.53370 -0.53824 -0.35945 0.00031 -1.39590 -0.45904 -0.00054 0.06761 0.43580 -0.00074 -0.86209 -1.08774 -0.33100 0.52494 -0.00172 1.30666 0.00011 -1.16442 -0.79349 0.39496 -0.00518 0.78845 1.40601 0.00079 -0.00042 -0.79227 -0.65409 -1.95480 -0.55963 -0.00229 2.37490 -0.32308 -0.50146 -0.26108 -1.38799 0.07481 0.00180 0.14932 0.00241 -0.36533 0.73809 0.13770 0.40680 -0.44282 -0.07044 -1.09117 0.40704 2.11710 -2.08185 -0.50998 -2.28101 -2.03548 -1.51143 0.69547 -0.11169 2.92231 0.43923 0.46515 0.00000 -0.08441 0.02273 -0.03605 -0.09438 0.04203 -0.17422 -0.09438 -0.02384 -0.08807 -0.03316 -0.08135 -0.02318 -0.00612 0.05356 -0.00966 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 O 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74390 1.22392 0.97585 1.00867 1.11084 0.92511 1.79625 1.78792 1.80181 0.22698 0.22785 0.22695 0.85005 0.74170 0.91536 0.76049 0.60964 0.90342 1.13282 0.85871 1.00115 0.93386 1.24577 1.00533 1.01598 0.35595 0.23678 0.34379 1.13282 0.85871 1.00090 0.93371 1.31606 0.93432 1.01759 0.39514 0.19769 0.34407 1.15964 0.83048 0.89524 0.63471 0.98682 0.95172 0.97697 0.17800 0.03946 0.30581 1.15957 0.83046 0.90063 0.54592 1.03957 0.96149 0.98199 -0.04988 0.31880 0.29133 1.16088 0.82901 1.00545 0.89756 0.98739 0.70713 0.84958 0.09470 0.11239 0.15428 1.17453 0.81388 0.78432 0.38895 0.80448 0.95588 0.76527 -0.06412 -0.26704 0.20038 1.17437 0.81400 0.75959 0.56871 0.90017 0.97750 0.74152 0.05586 0.12311 0.16474 1.17439 0.81406 0.76227 0.57565 0.93066 0.95196 0.73088 0.09746 0.09011 0.17812 1.17427 0.81409 0.76775 0.26417 0.73699 0.95738 0.92210 -0.02246 -0.41307 0.20008 1.17446 0.81391 0.74758 0.73879 0.91961 0.82568 0.79803 0.13635 -0.05513 0.24048 1.17443 0.81403 0.76458 0.58292 0.92763 0.93312 0.73396 0.07910 0.07945 0.19552 0.49060 0.15736 0.49473 0.16429 0.50092 0.18968 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O O N N N C C C C C C H H H 0.163296 -0.130140 -0.130998 0.041142 0.020117 0.201635 0.443454 -0.279567 -0.305554 0.598713 -0.339763 -0.284744 0.352039 0.340974 0.309396 1.00000 -3.15350258e+00 -8.27697578e-01 -5.14810214e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.0154 -2.1038 -0.0013 8.2869 -57.5300 -57.8275 -71.0319 2.3066 0.0043 0.0099 4.5998 4.3023 -8.9021 2.3066 0.0043 0.0099 -70.7207 -55.2382 0.0255 -7.5257 -23.8548 0.0086 12.5856 -15.2301 0.0050 0.0015 -2231.1794 -726.7788 -67.5767 113.3733 0.1111 86.2126 -0.0841 0.0720 -0.1521 -487.7126 -367.4940 -155.0461 -0.0045 0.0210 35.0785 0 -1004.020462 4.952E-9 1.938E-4 3.4198689,3.1986293,-6.6184982,1.7149315,0.0032144,0.0073438 C01 [X(C6H3Cl1N3O2)] -2.915195 -1.2976309 -0.0002934 @ -0.000036238 0.000128260 -0.000000852 -0.000070145 -0.000144018 0.000023793 -0.000045756 0.000169947 0.000026450 0.000362058 0.000015103 -0.000072914 -0.000841230 -0.000041402 -0.000049873 0.000702823 0.000065115 0.000027084 -0.000057976 0.000067286 0.000029099 0.000121638 -0.000241310 -0.000006242 0.000013478 -0.000015926 0.000000865 0.000233407 0.000061088 0.000014332 -0.000208261 0.000146938 0.000007465 -0.000111685 -0.000130940 0.000002955 -0.000038639 0.000090736 -0.000000289 -0.000069190 -0.000088438 -0.000003063 0.000045719 -0.000082439 0.000001190 181.53609999999992 AuxInfo=1/0/N:9,12,8,7,11,10,1,6,5,4,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.2,11.1,12.1/rA:15ClO1O1NN2N1C3C3C3C3C3C3HHH/rB:;;s2s3;;s5;s4;s7;s7;s5;s1s8s10;s9s10;s8;s9;s12;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000080133 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C6H3ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 181.53609999999992 1 1 AuxInfo=1/0/N:9,12,8,7,11,10,1,6,5,4,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.2,11.1,12.1/rA:15ClO1O1NN2N1C3C3C3C3C3C3HHH/rB:;;s2s3;;s5;s4;s7;s7;s5;s1s8s10;s9s10;s8;s9;s12;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3411.inp" -scrdir="/scratch/" chk=000080133-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000080133 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 16 16 14 14 14 12 12 12 12 12 12 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 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 (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| 0.000687 0.000188 0.002397 0.000846 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.404118e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 710.0061966430 134 312 134 46 46 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.53609999999992 AuxInfo=1/0/N:9,12,8,7,11,10,1,6,5,4,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.2,11.1,12.1/rA:15ClO1O1NN2N1C3C3C3C3C3C3HHH/rB:;;s2s3;;s5;s4;s7;s7;s5;s1s8s10;s9s10;s8;s9;s12;/rC:;;;;;;;;;;;;;;; 0.000000 6.401599 0.000000 5.310706 2.292217 0.000000 5.272212 1.282556 1.282335 0.000000 3.027872 6.323492 6.325695 5.644467 0.000000 3.637831 7.463914 7.466975 6.801530 1.157066 0.000000 4.071588 2.378377 2.381821 1.510566 4.133903 5.290965 0.000000 2.775421 3.638613 2.746777 2.500047 3.692192 4.798109 1.409384 0.000000 4.645460 2.757107 3.652285 2.513488 3.681832 4.785701 1.416016 2.493735 0.000000 2.800371 4.974081 4.976627 4.266133 1.378334 2.535397 2.755569 2.439648 2.430187 0.000000 1.779570 4.792131 4.149502 3.786146 2.424564 3.467191 2.415040 1.403064 2.866219 1.437273 0.000000 4.146220 4.155763 4.801223 3.794491 2.417061 3.457096 2.420490 2.872609 1.399114 1.431404 2.514502 0.000000 2.955926 3.956086 2.389936 2.685493 4.604910 5.652863 2.172804 1.094909 3.470794 3.451399 2.187949 3.966504 0.000000 5.738234 2.405841 3.971326 2.701211 4.592300 5.636932 2.175849 3.467297 1.093625 3.440469 3.958723 2.182500 4.345636 0.000000 4.997266 4.833453 5.783075 4.689597 2.658377 3.444667 3.427032 3.966404 2.179083 2.197101 3.499133 1.094106 5.060525 2.543979 0.000000 C6H3ClN3O2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.53609999999992 AuxInfo=1/0/N:9,12,8,7,11,10,1,6,5,4,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.2,11.1,12.1/rA:15ClO1O1NN2N1C3C3C3C3C3C3HHH/rB:;;s2s3;;s5;s4;s7;s7;s5;s1s8s10;s9s10;s8;s9;s12;/rC:;;;;;;;;;;;;;;; 1.5829388 0.4960662 0.3777011 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= 3403 NPrTT= 17651 LenC2= 3093 LenP2D= 10916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.80D-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= 15 MxSgA2= 15. 1 Closed 1 0 1 -1003.66500397135 -1001.62175135374 2.043252617615 -1003.21637330651 -1.594621952767 -997.784965999254 5.431407307251 -1003.98384085913 -6.198874859874 -1003.95154084387 0.032300015253 -1003.96655313328 -0.015012289404 -1004.01886178367 -0.052308650390 -1004.01870132222 0.000160461453 -1004.02034390031 -0.001642578098 -1004.02048558975 -0.000141689438 -1004.02049977888 -0.000014189126 -1004.02050126798 -0.000001489102 -1004.02046970870 0.000031559280 -1004.02046943777 0.000000270935 -1004.02046957879 -0.000000141028 -1004.02046977812 -0.000000199325 -1004.02046990878 -0.000000130661 -1004.02046996472 -0.000000055939 -1004.02046996547 -0.000000000749 -1004.02046996564 -0.000000000170 -1004.02046996565 -0.000000000016 -1004.02046996565 0.000000000004 -1004.02046997 23 1.000373693110e+03 -3.767018773876e+03 1.052618414157e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214927. IVT= 74272 IEndB= 74272 NGot= 939524096 MDV= 898539290 LenX= 898539290 LenY= 898520893 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42145423. 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 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 8.43D-15 2.08D-09 XBig12= 9.37D+02 2.14D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 8.43D-15 2.08D-09 XBig12= 6.76D+02 7.29D+00. 45 vectors produced by pass 2 Test12= 8.43D-15 2.08D-09 XBig12= 3.21D+00 3.69D-01. 45 vectors produced by pass 3 Test12= 8.43D-15 2.08D-09 XBig12= 5.00D-03 1.21D-02. 45 vectors produced by pass 4 Test12= 8.43D-15 2.08D-09 XBig12= 2.60D-06 2.75D-04. 16 vectors produced by pass 5 Test12= 8.43D-15 2.08D-09 XBig12= 4.28D-10 2.28D-06. 2 vectors produced by pass 6 Test12= 8.43D-15 2.08D-09 XBig12= 4.32D-14 3.50D-08. InvSVY: IOpt=1 It= 1 EMax= 7.65D-15 Solved reduced A of dimension 243 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.329 -3.748 117.739 0.007 0.006 35.505 474.861 -14.820 339.950 0.049 0.064 50.627 (Enter /mnt/data/applications/G09/g09/l716.exe) PT436.500S 2017-06-12T02:02:49.000+02:00 -100.91970 -18.96539 -18.96521 -14.40543 -14.38525 -14.37555 -10.22571 -10.20880 -10.18132 -10.15925 -10.14143 -10.13622 -9.39798 -7.22456 -7.21001 -7.20874 -1.30948 -1.27700 -1.12530 -1.07470 -1.00456 -0.99246 -0.90936 -0.89240 -0.79680 -0.79475 -0.72619 -0.70000 -0.69686 -0.66352 -0.64284 -0.64165 -0.63455 -0.61990 -0.60935 -0.59481 -0.58814 -0.57310 -0.54253 -0.50578 -0.47642 -0.47609 -0.44213 -0.42671 -0.41541 -0.40060 -0.36037 -0.35513 -0.29419 -0.26659 -0.23079 -0.22300 -0.13107 -0.12124 -0.11445 -0.06568 -0.05933 -0.03192 -0.01472 -0.00607 0.01227 0.02558 0.04821 0.05794 0.08291 0.09350 0.11691 0.12472 0.13281 0.13464 0.15818 0.15890 0.17707 0.17974 0.18517 0.19413 0.19782 0.21986 0.23157 0.24654 0.24796 0.26834 0.29775 0.31338 0.34464 0.34735 0.37346 0.39387 0.40448 0.40594 0.41211 0.45221 0.46915 0.49960 0.51637 0.51676 0.53392 0.54654 0.59305 0.60493 0.61090 0.67745 0.70490 0.71935 0.72089 0.76474 0.80501 0.85760 0.86563 0.95759 1.00028 1.02650 1.10848 1.14036 1.21916 1.22820 1.39594 1.60159 5.67009 5.69828 5.70310 8.63109 22.00359 22.29056 22.33786 22.37837 22.47043 22.52930 30.98680 31.17639 31.25864 41.28485 41.39656 217.53728 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O O N N N C C C C C C H H H 0.163282 -0.130140 -0.130980 0.041159 0.020151 0.201611 0.443541 -0.279628 -0.305606 0.598638 -0.339734 -0.284808 0.352065 0.341019 0.309429 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O N N N C C C C C C 0.163282 -0.130140 -0.130980 0.041159 0.020151 0.201611 0.443541 0.072437 0.035413 0.598638 -0.339734 0.024621 1.00000 2.71996645e+00 -1.66841221e+00 -9.83259661e-05 1.80329282e+02 -3.74802366e+00 1.17739370e+02 7.19659670e-03 5.94147708e-03 3.55053853e+01 -6.5713 -4.5131 0.0013 0.0017 0.0020 7.0146 34.9531 76.9197 135.5431 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 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 34.9340 76.9189 135.5418 154.4301 163.7727 233.6253 299.4003 315.4678 362.0729 409.7988 482.7486 496.6851 548.2642 578.7120 585.5420 672.3122 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