Gaussian 09 GINC-KIMIK2027 CBGUSER 000278047 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 311.0786999999998 0 1 AuxInfo=1/0/N:21,18,15,17,11,14,20,19,8,7,10,16,9,13,12,2,1,6,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:31ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s7;s5s7;s8;s7;s3s5s10;s6s11;s9;s8;s1s13s14;s10;s15;s2s17s18;s4s6;s20;s11;s5;s14;s15;s17;s18;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16320.inp" -scrdir="/scratch/" chk=000278047.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278047 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 13 14 14 15 15 17 17 18 18 20 21 21 21 16 19 12 20 9 12 23 13 20 28 8 9 11 10 15 14 12 17 13 22 16 16 24 18 25 19 26 19 27 21 29 30 31 1.7248 1.7205 1.2169 1.215 1.4097 1.422 1.0239 1.4269 1.4154 1.0235 1.4654 1.4186 1.4046 1.4102 1.4141 1.4131 1.4797 1.4081 1.4006 1.1035 1.4197 1.3849 1.0914 1.388 1.095 1.3884 1.0962 1.4056 1.0922 1.5014 1.0988 1.1046 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 9 9 12 13 13 20 8 8 9 7 7 10 5 5 7 8 8 12 7 7 13 3 3 5 6 6 11 9 9 16 8 8 18 1 1 13 10 10 19 15 15 19 2 2 17 4 4 6 20 20 20 29 29 30 5 5 5 6 6 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 12 23 23 20 28 28 9 11 11 10 15 15 7 14 14 12 17 17 13 22 22 5 10 10 11 16 16 16 24 24 18 25 25 13 14 14 19 26 26 19 27 27 17 18 18 6 21 21 29 30 31 30 31 31 123.3577 119.0775 117.5648 125.4788 116.4423 118.0789 119.3377 121.7625 118.8998 119.4699 121.7805 118.7495 120.1443 119.6445 120.2111 121.4991 120.7957 117.7052 121.7253 118.8652 119.4095 117.286 126.5229 116.1912 122.2826 119.7708 117.9466 119.3197 120.4684 120.2119 120.8295 119.477 119.6935 120.2941 117.8084 121.8975 118.7784 119.6317 121.5899 119.2003 120.7179 120.0818 119.4519 118.9015 121.6466 122.4832 124.0074 113.5094 112.7361 109.6788 112.7316 106.6705 108.003 106.6692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 12 12 23 23 9 9 23 23 20 20 28 28 13 13 28 28 9 9 11 11 8 8 11 11 8 8 9 9 7 7 15 15 7 7 10 10 5 5 7 7 8 8 17 17 8 8 12 12 7 7 22 22 6 6 11 11 9 9 24 24 8 8 25 25 10 10 26 26 15 15 27 27 4 4 4 6 6 6 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 9 9 9 9 12 12 12 12 13 13 13 13 20 20 20 20 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 15 15 15 15 14 14 14 14 12 12 12 12 17 17 17 17 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 7 14 7 14 3 10 3 10 11 16 11 16 4 21 4 21 10 15 10 15 5 14 5 14 13 22 13 22 12 17 12 17 18 25 18 25 16 24 16 24 3 5 3 5 19 26 19 26 6 16 6 16 1 14 1 14 1 13 1 13 19 27 19 27 2 18 2 18 2 17 2 17 29 30 31 29 30 31 -0.0005 179.9994 179.9995 -0.0005 -180.0 0.0013 0.0 -179.9987 -0.0303 179.9712 179.9782 -0.0202 0.0074 -179.9943 179.9988 -0.0029 0.0018 -179.9978 -179.9981 0.0022 -0.0011 179.9989 179.9989 -0.0011 -179.9985 0.0003 0.0015 -179.9996 -0.001 179.9994 179.9986 -0.001 -179.9995 0.001 0.0008 -179.9986 179.9998 0.0001 -0.0002 -180.0 -179.9991 -0.0005 0.0006 179.9991 0.0004 -179.9997 -179.9993 0.0007 -179.9991 -0.0006 0.0021 -179.9995 -0.0019 179.9978 179.9996 -0.0007 -179.9992 0.0012 0.0005 -179.9991 -0.0001 -179.9999 179.9994 -0.0005 -179.9997 0.0004 0.0004 -179.9995 179.9996 -0.0005 -0.0006 179.9993 118.7246 0.0264 -118.6672 -61.2737 -179.9718 61.3345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 186 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 31 31 31 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= 11935 NPrTT= 60500 LenC2= 9990 LenP2D= 31873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 2.01D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00747 0.01046 0.01196 0.01311 0.01335 0.01413 0.01485 0.01488 0.01566 0.01628 0.01702 0.01735 0.01755 0.01824 0.01836 0.01956 0.02035 0.02040 0.02055 0.02055 0.02085 0.02097 0.02127 0.02136 0.02139 0.02179 0.07128 0.07486 0.14165 0.15082 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16025 0.16056 0.18073 0.22416 0.23088 0.23156 0.23685 0.23807 0.24389 0.24782 0.24950 0.25000 0.25000 0.25000 0.25008 0.25139 0.26619 0.27921 0.31752 0.33161 0.33264 0.33384 0.33816 0.33831 0.34067 0.34197 0.34419 0.34579 0.34667 0.36584 0.37901 0.38408 0.39357 0.40963 0.41146 0.42054 0.42476 0.42792 0.42950 0.43715 0.43784 0.43983 0.44414 0.44950 0.45180 0.46585 0.47343 0.48528 0.59479 0.86570 0.97074 RFO step: Lambda=-1.69169887D-07. 1 2 0.00046457 0.00000007 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.46160 3.43819 2.39770 2.39296 2.65041 2.65380 1.93628 2.67677 2.64489 1.93698 2.78181 2.70152 2.67786 2.70582 2.69320 2.67905 2.80953 2.67949 2.67205 2.06075 2.69408 2.63805 2.06782 2.65359 2.06655 2.64113 2.06707 2.67431 2.06686 2.88509 2.08938 2.07694 2.08938 2.19562 2.08357 2.00399 2.23702 2.00588 2.04029 2.06676 2.14338 2.07304 2.08464 2.14215 2.05639 2.09149 2.09293 2.09876 2.12425 2.11535 2.04359 2.12865 2.11954 2.03500 2.10246 2.17713 2.00360 2.15512 2.08096 2.04711 2.08008 2.10717 2.09594 2.11693 2.10148 2.06478 2.07996 2.06448 2.13874 2.07566 2.06736 2.14017 2.08107 2.10372 2.09839 2.08812 2.07408 2.12098 2.15510 2.14450 1.98358 1.94217 1.89529 1.94210 1.89885 1.88578 1.89881 0.00000 3.14159 3.14158 -0.00001 3.14159 0.00002 0.00000 -3.14157 -0.00007 3.14153 3.14155 -0.00003 0.00011 -3.14154 -3.14151 0.00002 0.00002 -3.14157 -3.14158 0.00002 -0.00001 3.14158 3.14158 -0.00002 -3.14158 0.00000 0.00001 -3.14159 0.00000 -3.14159 3.14158 -0.00001 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00001 -3.14158 -3.14159 -0.00001 0.00000 3.14157 0.00000 -3.14159 -3.14158 0.00001 -3.14158 0.00000 0.00003 -3.14158 -0.00002 3.14157 3.14159 -0.00001 -3.14159 0.00001 -0.00001 3.14159 0.00000 3.14159 3.14159 -0.00001 -3.14159 0.00000 0.00001 -3.14159 3.14159 0.00000 0.00000 -3.14159 2.09016 0.00060 -2.08888 -1.05137 -3.14093 1.05277 0.00011 0.00004 -0.00011 -0.00003 -0.00003 0.00003 0.00001 -0.00004 0.00000 0.00001 0.00010 0.00000 0.00002 -0.00002 0.00004 0.00002 0.00003 0.00003 0.00003 -0.00003 -0.00012 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00004 -0.00003 -0.00001 -0.00001 0.00004 -0.00002 -0.00003 0.00003 0.00000 0.00002 -0.00002 0.00001 0.00004 0.00000 -0.00004 0.00000 0.00002 -0.00002 0.00002 0.00002 -0.00004 0.00009 -0.00010 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 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 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0.00003 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00003 0.00003 -0.00006 -0.00001 0.00004 -0.00003 -0.00006 0.00000 -0.00006 0.00004 0.00005 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 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 0.00000 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 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00041 0.00014 -0.00014 -0.00004 -0.00004 0.00005 0.00001 -0.00008 -0.00006 0.00002 0.00020 0.00000 -0.00001 -0.00005 0.00006 0.00003 0.00010 0.00008 0.00008 -0.00004 -0.00023 0.00005 0.00000 0.00003 -0.00004 0.00004 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0.00001 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 0.00024 0.00020 0.00017 -0.00010 -0.00013 -0.00016 0.00036 0.00014 -0.00010 -0.00002 -0.00008 0.00003 0.00002 -0.00012 -0.00005 0.00003 0.00023 0.00001 0.00003 -0.00004 0.00007 0.00004 0.00007 0.00006 0.00005 -0.00005 -0.00027 0.00003 0.00000 0.00002 -0.00006 0.00001 0.00001 0.00001 0.00003 -0.00008 0.00006 0.00004 0.00006 0.00008 -0.00002 -0.00006 0.00003 -0.00008 0.00005 -0.00004 0.00010 -0.00006 -0.00010 0.00010 0.00000 0.00005 -0.00009 0.00005 0.00015 -0.00001 -0.00014 -0.00001 0.00012 -0.00011 0.00006 0.00008 -0.00014 0.00024 -0.00027 0.00003 -0.00008 0.00012 -0.00004 -0.00001 0.00006 -0.00005 -0.00011 0.00004 0.00007 0.00002 0.00005 -0.00007 0.00001 0.00004 -0.00005 0.00000 0.00002 -0.00002 -0.00009 0.00010 -0.00001 0.00008 0.00006 0.00009 -0.00004 -0.00017 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00019 0.00016 -0.00021 0.00014 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00025 0.00021 0.00016 -0.00009 -0.00014 -0.00019 3.46196 3.43833 2.39760 2.39294 2.65033 2.65384 1.93630 2.67665 2.64483 1.93701 2.78204 2.70153 2.67789 2.70578 2.69327 2.67910 2.80960 2.67955 2.67210 2.06070 2.69381 2.63808 2.06782 2.65361 2.06649 2.64114 2.06709 2.67432 2.06688 2.88501 2.08943 2.07699 2.08944 2.19571 2.08355 2.00393 2.23706 2.00580 2.04033 2.06672 2.14349 2.07298 2.08454 2.14225 2.05639 2.09154 2.09284 2.09880 2.12441 2.11534 2.04344 2.12864 2.11966 2.03489 2.10252 2.17721 2.00346 2.15536 2.08068 2.04714 2.07999 2.10729 2.09590 2.11692 2.10154 2.06473 2.07985 2.06452 2.13882 2.07568 2.06740 2.14010 2.08108 2.10376 2.09834 2.08812 2.07411 2.12096 2.15501 2.14460 1.98358 1.94226 1.89535 1.94219 1.89881 1.88561 1.89877 0.00000 -3.14159 3.14159 -0.00001 -3.14157 0.00000 0.00003 -3.14159 -0.00009 3.14152 3.14156 -0.00002 -0.00008 -3.14139 3.14146 0.00015 0.00001 -3.14158 -3.14158 0.00002 0.00000 3.14159 3.14158 -0.00001 3.14159 0.00001 0.00001 -3.14157 0.00000 -3.14159 3.14158 0.00000 3.14159 0.00000 0.00000 -3.14159 -3.14158 0.00002 0.00001 -3.14158 3.14157 0.00000 -0.00002 3.14159 0.00000 -3.14159 -3.14158 0.00001 -3.14158 0.00000 0.00000 3.14158 -0.00002 3.14158 3.14158 -0.00001 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00001 -3.14159 3.14159 0.00000 0.00000 -3.14159 2.09041 0.00080 -2.08872 -1.05146 -3.14107 1.05259 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000025 0.001783 0.000465 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.436248e-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 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 13 14 14 15 15 17 17 18 18 20 21 21 21 16 19 12 20 9 12 23 13 20 28 8 9 11 10 15 14 12 17 13 22 16 16 24 18 25 19 26 19 27 21 29 30 31 1.8318 1.8194 1.2688 1.2663 1.4025 1.4043 1.0246 1.4165 1.3996 1.025 1.4721 1.4296 1.4171 1.4319 1.4252 1.4177 1.4867 1.4179 1.414 1.0905 1.4256 1.396 1.0942 1.4042 1.0936 1.3976 1.0938 1.4152 1.0937 1.5267 1.1057 1.0991 1.1057 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 9 9 12 13 13 20 8 8 9 7 7 10 5 5 7 8 8 12 7 7 13 3 3 5 6 6 11 9 9 16 8 8 18 1 1 13 10 10 19 15 15 19 2 2 17 4 4 6 20 20 20 29 29 30 5 5 5 6 6 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 12 23 23 20 28 28 9 11 11 10 15 15 7 14 14 12 17 17 13 22 22 5 10 10 11 16 16 16 24 24 18 25 25 13 14 14 19 26 26 19 27 27 17 18 18 6 21 21 29 30 31 30 31 31 125.8 119.3799 114.8202 128.172 114.9283 116.8997 118.4168 122.8069 118.7763 119.4412 122.7363 117.8226 119.8337 119.9163 120.25 121.7106 121.2004 117.089 121.9627 121.4405 116.5968 120.4622 124.7402 114.7976 123.4795 119.23 117.2905 119.1795 120.7318 120.0887 121.2909 120.4057 118.3033 119.173 118.286 122.541 118.9264 118.4507 122.6228 119.2365 120.5343 120.2291 119.6406 118.8362 121.5231 123.478 122.871 113.6509 111.2783 108.5921 111.2741 108.7958 108.0474 108.7939 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 12 12 23 23 9 9 23 23 20 20 28 28 13 13 28 28 9 9 11 11 8 8 11 11 8 8 9 9 7 7 15 15 7 7 10 10 5 5 7 7 8 8 17 17 8 8 12 12 7 7 22 22 6 6 11 11 9 9 24 24 8 8 25 25 10 10 26 26 15 15 27 27 4 4 4 6 6 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 9 9 9 9 12 12 12 12 13 13 13 13 20 20 20 20 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 15 15 15 15 14 14 14 14 12 12 12 12 17 17 17 17 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 7 14 7 14 3 10 3 10 11 16 11 16 4 21 4 21 10 15 10 15 5 14 5 14 13 22 13 22 12 17 12 17 18 25 18 25 16 24 16 24 3 5 3 5 19 26 19 26 6 16 6 16 1 14 1 14 1 13 1 13 19 27 19 27 2 18 2 18 2 17 2 17 29 30 31 29 30 -0.0003 -180.0 179.9994 -0.0003 -180.0001 0.001 0.0002 -179.9987 -0.0043 179.9965 179.9974 -0.0018 0.0063 -179.9972 180.0046 0.0011 0.0009 -179.9986 -179.9991 0.0014 -0.0007 179.999 179.9992 -0.001 180.0007 0.0002 0.0007 -179.9998 -0.0001 -179.9999 179.9994 -0.0003 179.9997 -0.0001 0.0002 -179.9996 -179.9998 0.0007 0.0004 -179.9991 180.0003 -0.0008 0.0001 179.999 0.0003 -179.9999 -179.9995 0.0003 -179.9991 0.0001 0.0015 180.0006 -0.0012 179.9985 179.9996 -0.0007 -179.9999 0.0004 -0.0003 180.0 0.0 179.9999 -180.0002 -0.0003 -179.9999 -0.0001 0.0003 -179.9999 179.9998 0.0 -0.0002 -179.9999 119.7574 0.0343 -119.684 -60.239 -179.9622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.0786999999998 AuxInfo=1/0/N:21,18,15,17,11,14,20,19,8,7,10,16,9,13,12,2,1,6,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:31ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s7;s5s7;s8;s7;s3s5s10;s6s11;s9;s8;s1s13s14;s10;s15;s2s17s18;s4s6;s20;s11;s5;s14;s15;s17;s18;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.511622 0.000000 7.356481 5.377773 0.000000 5.266627 8.200903 8.173717 0.000000 5.105278 6.417445 2.255986 6.488381 0.000000 3.008732 9.225601 7.735842 2.307959 5.663408 0.000000 4.529771 5.984182 4.117541 4.097911 2.451211 3.766063 0.000000 5.994651 4.518993 3.660900 4.730401 2.845120 4.983783 1.465357 0.000000 3.988507 6.778355 3.562747 5.185275 1.409736 4.253762 1.418620 2.489333 0.000000 6.775982 3.993388 2.411191 6.137381 2.463545 6.227312 2.483799 1.410218 2.854213 0.000000 4.014192 6.842524 5.520123 2.766425 3.723812 2.476441 1.404626 2.507428 2.431348 3.777257 0.000000 6.429058 5.157770 1.216912 6.957700 1.421982 6.563869 2.904299 2.521690 2.492775 1.479734 4.308339 0.000000 2.731457 8.222664 6.320069 2.899355 4.236904 1.426950 2.450244 3.797721 2.827174 4.934000 1.400604 5.159904 0.000000 2.668613 8.177210 4.695401 5.268491 2.440296 3.742837 2.454985 3.788441 1.413144 4.267288 2.808537 3.767242 2.451786 0.000000 6.868920 3.985008 4.838753 4.343448 4.258977 5.251301 2.515865 1.414089 3.793092 2.430367 2.949515 3.802239 4.350117 4.969858 0.000000 1.724790 8.788204 5.940251 4.308771 3.700569 2.462419 2.805191 4.270318 2.414860 5.098897 2.416812 4.906961 1.419697 1.384888 5.171310 0.000000 8.172784 2.690190 2.871219 7.026104 3.740623 7.433041 3.782958 2.450441 4.261965 1.408077 4.956681 2.471781 6.211971 5.674880 2.811436 6.483219 0.000000 8.230985 2.697006 5.084710 5.505160 5.096450 6.614358 3.786186 2.436798 4.925995 2.804063 4.337347 4.283298 5.737942 6.204699 1.388007 6.521470 2.439570 0.000000 8.791359 1.720544 4.257007 6.740509 4.870260 7.576109 4.263642 2.798500 5.096189 2.406814 5.157267 3.745401 6.524586 6.483115 2.409585 7.067754 1.388419 1.405647 0.000000 4.408017 9.170833 8.512455 1.214994 6.607764 1.415392 4.401099 5.334521 5.221650 6.698818 2.996669 7.303302 2.526655 4.974718 5.219963 3.796082 7.741091 6.480547 7.627505 0.000000 5.041440 10.583657 9.976698 2.402293 8.010527 2.439872 5.879059 6.835448 6.607580 8.199646 4.478420 8.773461 3.811214 6.182706 6.670232 4.884149 9.236137 7.886760 9.079588 1.501414 0.000000 4.897481 6.573319 6.169401 2.021065 4.612258 2.715697 2.165021 2.723096 3.428814 4.123843 1.103528 4.956410 2.167349 3.912059 2.590266 3.421844 5.083885 3.919743 4.981018 2.668869 4.155346 0.000000 5.147061 7.252674 2.459796 7.292063 1.023856 6.217610 3.371063 3.868974 2.106790 3.390276 4.534901 2.101845 4.816304 2.627521 5.282798 4.004405 4.562731 6.094296 5.778298 7.288051 8.627473 5.498256 0.000000 2.799981 8.889310 4.806902 6.308549 2.678998 4.613600 3.446581 4.667330 2.179984 4.904995 3.899944 4.100176 3.438213 1.091430 5.934281 2.151816 6.285635 7.104004 7.236458 5.923530 7.033916 5.003471 2.427167 0.000000 6.621843 4.848997 5.797436 3.357186 4.903786 4.592583 2.740311 2.173146 4.148485 3.423118 2.609118 4.690011 3.944379 5.106389 1.095003 5.008615 3.906438 2.152060 3.404286 4.337119 5.734700 1.881694 5.913213 6.151916 0.000000 8.864977 2.864795 2.561070 8.093676 4.072097 8.381062 4.653342 3.438611 4.882887 2.170441 5.914857 2.662121 7.103505 6.269760 3.907645 7.223052 1.096245 3.439437 2.173491 8.768705 10.268228 6.128324 4.716181 6.733741 5.002648 0.000000 8.983333 2.840630 6.154908 5.644705 6.165888 7.080224 4.674016 3.430549 5.905333 3.896201 4.995141 5.375239 6.377366 7.125050 2.160619 7.305542 3.422757 1.092214 2.169755 6.732579 8.045828 4.369737 7.170831 8.069542 2.488373 4.334943 0.000000 2.502092 10.185071 8.336562 3.196544 6.169171 1.023534 4.543031 5.854734 4.782865 7.026707 3.366507 7.207366 2.093931 3.988529 6.227720 2.606858 8.288847 7.601268 8.515995 2.101125 2.540625 3.725505 6.588087 4.678492 5.606174 9.195286 8.094543 0.000000 4.983629 11.180144 10.346596 3.132383 8.324021 2.765992 6.311349 7.340516 6.924212 8.671835 4.945506 9.160846 4.137708 6.378596 7.259388 5.050062 9.751207 8.496825 9.654179 2.176419 1.098793 4.736642 8.878197 7.153552 6.362649 10.761853 8.691187 2.613658 0.000000 6.121709 10.666481 10.595229 2.553145 8.741811 3.377873 6.478312 7.260013 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0.12603 0.08877 0.03196 0.24485 0.06376 0.04103 -0.01247 0.23700 0.36038 -0.82847 0.09993 0.22710 -0.25742 0.14805 0.29120 -0.72037 -0.03622 -0.27293 0.11268 0.67038 -0.61071 0.06793 0.01649 -1.95111 0.92984 0.38560 0.14867 0.45994 0.41468 -0.02800 -0.03490 0.05345 -0.05061 -0.23398 -0.45150 -0.40664 0.06546 -0.13916 -0.06255 0.32709 0.08481 -0.16968 0.04362 0.12731 -0.11471 -0.00646 0.00042 -0.00013 0.00006 0.00493 0.00390 -0.03708 -0.04201 -0.03513 -0.10520 -0.03299 -0.01555 0.00305 0.01240 0.03983 -0.11904 -0.00375 0.00722 -0.00632 0.00015 0.01205 -0.00578 0.00678 0.00258 0.00004 -0.00687 0.00147 -0.00728 -0.00877 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74381 1.22405 0.97448 1.00954 1.08698 0.92728 1.78839 1.79800 1.80261 0.22785 0.22721 0.22751 0.74751 0.86824 0.91999 0.62567 0.83019 0.96240 0.74381 1.22405 0.97439 1.00981 1.08840 0.92312 1.78715 1.79964 1.80221 0.22796 0.22708 0.22757 0.73197 0.88955 0.91437 0.60203 0.86108 0.95963 1.13241 0.85926 0.96786 0.84411 1.17040 1.21313 1.03385 0.29571 0.33643 0.36727 1.13241 0.85928 0.96952 0.83944 1.17599 1.22963 1.01611 0.27928 0.35200 0.37600 1.15917 0.83104 0.82440 0.77222 0.97110 0.98506 1.15558 0.08929 0.20848 0.47289 1.15914 0.83113 0.82087 0.75696 0.97309 0.97557 1.16813 0.16682 0.12876 0.49366 1.17423 0.81372 0.74606 0.46013 0.92848 0.90617 0.81347 -0.16192 -0.24814 0.22989 1.17430 0.81372 0.75248 0.44014 0.91765 0.93206 0.77586 -0.18559 -0.15838 0.21248 1.17432 0.81385 0.75927 0.34267 0.86306 0.91974 0.81086 -0.03979 -0.15437 0.18910 1.17427 0.81377 0.74975 0.47496 0.93597 0.89966 0.80382 -0.19574 -0.01144 0.23460 1.17426 0.81385 0.74224 0.61909 0.90092 0.97958 0.76967 0.10668 0.18130 0.23127 1.17444 0.81386 0.79033 0.19631 0.83804 0.92778 0.76131 0.12925 0.20080 0.16315 1.17429 0.81394 0.75559 0.28859 0.86735 0.89134 0.84148 -0.13742 -0.38614 0.19177 1.17425 0.81405 0.74168 0.52974 0.90167 0.93907 0.81888 0.11859 0.17067 0.24392 1.17433 0.81396 0.75131 0.55117 0.94801 0.92569 0.76013 0.12524 0.07398 0.22914 1.17429 0.81385 0.73483 0.75503 0.83289 0.91007 0.87114 0.07338 0.11842 0.26568 1.17433 0.81392 0.74875 0.57521 0.95357 0.92185 0.75750 0.17328 0.01107 0.20045 1.17436 0.81400 0.75259 0.52914 0.91314 0.95241 0.76048 -0.04454 0.16002 0.22116 1.17435 0.81395 0.75145 0.63172 0.83016 0.94013 0.83420 -0.04504 -0.01021 0.25450 1.17452 0.81414 0.79602 0.21692 0.92495 0.83798 0.73758 0.01914 0.09083 0.14807 1.17415 0.81429 0.72467 0.72192 0.88211 0.94440 0.93265 0.16013 0.25564 0.20827 0.49976 0.20090 0.48841 0.18157 0.51216 0.23115 0.51588 0.23635 0.50463 0.20118 0.51238 0.22788 0.49062 0.19583 0.50674 0.24681 0.50305 0.23086 0.50673 0.24678 -6.2261 0.0650 0.0019 6.2264 -128.2571 -132.7986 -136.9869 -4.7700 -0.0069 0.0001 4.4237 -0.1177 -4.3060 -4.7700 -0.0069 0.0001 -224.3601 28.0051 0.0367 -26.3284 -62.3705 0.0008 -5.1316 1.1379 0.0409 -0.0008 -8105.5609 -2938.8720 -148.7405 572.9948 0.6877 267.4970 -0.9585 0.6807 -1.0949 -2081.0361 -1470.8624 -554.6979 -0.4414 0.0923 150.7586 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.0786999999998 AuxInfo=1/0/N:21,18,15,17,11,14,20,19,8,7,10,16,9,13,12,2,1,6,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:31ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s7;s5s7;s8;s7;s3s5s10;s6s11;s9;s8;s1s13s14;s10;s15;s2s17s18;s4s6;s20;s11;s5;s14;s15;s17;s18;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.771987 0.000000 7.528170 5.434323 0.000000 5.357155 8.540725 8.411252 0.000000 5.217246 6.499128 2.321354 6.622900 0.000000 3.032092 9.432713 7.832005 2.348983 5.672216 0.000000 4.650288 6.126693 4.204228 4.241221 2.450668 3.789212 0.000000 6.121390 4.655006 3.726495 4.909768 2.828932 5.029872 1.472070 0.000000 4.106186 6.899888 3.633698 5.321942 1.402537 4.269793 1.429582 2.492716 0.000000 6.903010 4.106770 2.443399 6.336467 2.435962 6.281151 2.507847 1.431858 2.856203 0.000000 4.118166 7.017153 5.618651 2.889891 3.733437 2.493102 1.417065 2.536830 2.449937 3.822157 0.000000 6.543576 5.260509 1.268807 7.144268 1.404332 6.603636 2.936948 2.549221 2.498711 1.486739 4.352676 0.000000 2.816716 8.406961 6.423131 2.974102 4.256810 1.416487 2.475650 3.836510 2.854273 4.983006 1.413990 5.204287 0.000000 2.779903 8.307137 4.759640 5.379300 2.441373 3.748225 2.468921 3.799639 1.417695 4.273517 2.825996 3.767970 2.474332 0.000000 7.028300 4.101137 4.889319 4.563772 4.253031 5.346316 2.543064 1.425181 3.817993 2.446681 3.010557 3.829171 4.424476 5.009346 0.000000 1.831800 8.942035 6.019292 4.384942 3.708701 2.451758 2.818541 4.289924 2.426616 5.121071 2.424947 4.923843 1.425644 1.395995 5.224918 0.000000 8.312114 2.789048 2.863905 7.251997 3.720706 7.509392 3.817841 2.482786 4.273571 1.417926 5.017516 2.478072 6.277154 5.690424 2.831972 6.518148 0.000000 8.403067 2.792258 5.113563 5.750148 5.092770 6.730518 3.827634 2.466138 4.957986 2.823590 4.414408 4.309371 5.828162 6.250848 1.404222 6.586609 2.454459 0.000000 8.953255 1.819410 4.260591 6.986490 4.860819 7.680759 4.307286 2.835689 5.121828 2.425066 5.233010 3.763634 6.608971 6.517742 2.432239 7.122936 1.397626 1.415186 0.000000 4.395267 9.478414 8.670220 1.266298 6.660524 1.399613 4.478254 5.454983 5.277985 6.829815 3.062514 7.408235 2.532955 4.998927 5.402875 3.789821 7.906164 6.694810 7.829516 0.000000 4.962307 10.943810 10.140459 2.456210 8.063365 2.450352 5.971111 6.981444 6.664762 8.351878 4.562880 8.885780 3.827292 6.195537 6.894755 4.868300 9.431899 8.152641 9.326260 1.526721 0.000000 4.954126 6.817349 6.300274 2.126282 4.636583 2.691530 2.193030 2.800332 3.452254 4.218742 1.090504 5.037117 2.137584 3.915860 2.717450 3.399908 5.206425 4.067851 5.126290 2.717863 4.235949 0.000000 5.259732 7.312357 2.483092 7.425940 1.024634 6.230084 3.375680 3.853421 2.104056 3.352395 4.550355 2.056712 4.842653 2.633785 5.277140 4.020747 4.524654 6.084542 5.754918 7.335831 8.668066 5.522363 0.000000 2.890463 9.009163 4.862469 6.413853 2.690466 4.614322 3.465102 4.680330 2.189227 4.907792 3.920154 4.094798 3.459548 1.094241 5.972752 2.162825 6.294435 7.146336 7.264787 5.935883 7.024203 5.009816 2.443919 0.000000 6.819256 4.942515 5.866394 3.601472 4.923890 4.731937 2.790363 2.191953 4.204416 3.447937 2.701808 4.732516 4.056589 5.184781 1.093573 5.103230 3.925230 2.150334 3.415068 4.561871 6.005077 2.042682 5.938567 6.229678 0.000000 8.973785 2.961619 2.502024 8.308055 4.030882 8.434643 4.671793 3.459391 4.870744 2.164444 5.958832 2.640974 7.147273 6.256633 3.925436 7.231605 1.093848 3.458997 2.190484 8.913751 10.440386 6.236443 4.648571 6.710562 5.018845 0.000000 9.161477 2.916436 6.182472 5.893485 6.164000 7.210426 4.714903 3.457736 5.939888 3.917281 5.074056 5.402818 6.473262 7.176314 2.174552 7.377200 3.440298 1.093733 2.181181 6.967527 8.346194 4.520519 7.163679 8.117059 2.478491 4.361198 0.000000 2.454997 10.373980 8.396044 3.231922 6.145415 1.025006 4.544601 5.879810 4.767567 7.052060 3.369952 7.211108 2.069054 3.958123 6.309959 2.564050 8.337956 7.704522 8.600546 2.075495 2.522761 3.697612 6.565451 4.638901 5.740294 9.216314 8.217790 0.000000 4.844649 11.506056 10.456989 3.181169 8.326245 2.755196 6.362526 7.446371 6.933502 8.778326 4.995489 9.221217 4.119740 6.341783 7.451177 4.990455 9.902808 8.731120 9.863362 2.185979 1.105651 4.787602 8.865375 7.089835 6.606690 10.885665 8.966062 2.572736 0.000000 6.042736 11.064649 10.778812 2.564512 8.804612 3.368489 6.575179 7.421441 7.424547 8.833383 5.160288 9.512112 4.657426 7.097655 7.126806 5.819826 9.804514 8.282945 9.544922 2.146813 1.099071 4.621535 9.480368 7.982610 6.144184 10.850752 8.332394 3.591574 1.792618 0.000000 4.845648 11.505673 10.457197 3.180740 8.326581 2.755717 6.362650 7.446307 6.933850 8.778323 4.995583 9.221402 4.120148 6.342357 7.450884 4.991106 9.902686 8.730734 9.863072 2.185928 1.105653 4.787447 8.865820 7.090520 6.606296 10.885591 8.965540 2.573707 1.789520 1.792599 0.000000 0.4364704 0.1336194 0.1023682 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 229 229 229 229 229 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 11935 NPrTT= 60500 LenC2= 9936 LenP2D= 31592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 2.27D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 228 228 228 228 229 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1756.06614500304 -1755.39372653074 0.672418472298 -1756.10910472860 -0.715378197857 -1756.36154265821 -0.252437929608 -1756.44990971237 -0.088367054161 -1756.47499309614 -0.025083383769 -1756.48144601302 -0.006452916887 -1756.48240663171 -0.000960618685 -1756.48254201080 -0.000135379087 -1756.48255067393 -0.000008663133 -1756.48267369332 -0.000123019393 -1756.48267318662 0.000000506702 -1756.48267406401 -0.000000877393 -1756.48267426810 -0.000000204082 -1756.48267430245 -0.000000034351 -1756.48267430491 -0.000000002458 -1756.48267430508 -0.000000000173 -1756.48267430510 -0.000000000019 -1756.48267430511 -0.000000000008 -1756.48267431 19 1.750954382647e+03 -7.698664809062e+03 2.409873815970e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255371. IVT= 203112 IEndB= 203112 NGot= 939524096 MDV= 477803214 LenX= 477803214 LenY= 477742257 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.44953902e+00 2.55855048e-02 7.39128694e-04 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 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.043288943 0.021399909 0.000018428 0.041955015 -0.021165181 -0.000018255 0.066023936 0.038117055 0.000017541 0.052695096 -0.048841754 -0.000067213 -0.009577203 -0.021970601 -0.000012145 0.004707163 -0.001085090 -0.000005537 0.004072282 0.001092254 -0.000001016 -0.012227532 0.001201190 0.000002914 0.005812968 0.012394769 0.000007304 0.003333150 0.006770296 0.000004580 0.006311695 -0.014463000 -0.000007989 -0.056935351 -0.015833181 -0.000005160 -0.012257451 -0.008428519 -0.000002608 0.011193463 0.001376071 0.000000461 -0.010096556 -0.003312142 -0.000001373 0.024297100 -0.017729853 -0.000012512 0.004019372 0.007988026 0.000004889 -0.000988434 -0.008128845 -0.000005523 -0.022505815 0.011641824 0.000009698 -0.043180334 0.052173363 0.000074027 -0.014073470 -0.014019977 -0.000010338 -0.005642617 0.011903028 0.000007425 0.004308665 -0.000789956 -0.000001083 -0.000353505 0.002028051 0.000000931 0.003264186 -0.001340376 -0.000001317 -0.001978920 0.000243039 0.000000278 0.000367541 -0.001242088 -0.000000767 0.000157529 -0.000116707 -0.000002305 -0.001133783 0.003962297 0.003354604 0.002855849 0.002212044 0.000000888 -0.001135095 0.003964055 -0.003348830 0.066023936 0.017254457 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1756.50327984659 -1756.50328970007 -0.000009853483 -1756.50328893777 0.000000762302 -1756.50328984524 -0.000000907471 -1756.50328989965 -0.000000054405 -1756.50328990691 -0.000000007261 -1756.50328990824 -0.000000001334 -1756.50328990839 -0.000000000142 -1756.50328990833 0.000000000054 -1756.50328991 9 1.749944683090e+03 -7.645777737946e+03 2.383853277478e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255371. IVT= 203112 IEndB= 203112 NGot= 939524096 MDV= 477803214 LenX= 477803214 LenY= 477742257 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= 30381 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.737838 -100.710488 -18.758833 -18.747365 -14.064818 -14.063639 -10.028976 -10.020297 -9.995965 -9.987042 -9.985943 -9.980391 -9.950418 -9.948924 -9.946184 -9.943799 -9.937570 -9.933119 -9.931761 -9.929816 -9.919703 -9.216761 -9.189483 -7.042281 -7.028953 -7.028539 -7.015299 -7.001565 -7.001054 -0.972382 -0.965466 -0.894829 -0.888013 -0.826603 -0.825279 -0.792668 -0.776286 -0.724023 -0.722776 -0.715650 -0.681858 -0.671591 -0.620515 -0.615578 -0.597606 -0.562750 -0.552006 -0.537100 -0.518669 -0.504900 -0.480113 -0.456986 -0.449487 -0.431283 -0.427697 -0.427033 -0.422694 -0.416368 -0.408706 -0.404262 -0.400578 -0.384428 -0.375740 -0.371258 -0.364968 -0.362147 -0.361446 -0.347200 -0.337030 -0.331074 -0.329999 -0.311293 -0.305985 -0.301207 -0.275637 -0.264711 -0.258135 -0.250661 -0.225358 -0.224506 -0.222360 -0.201883 -0.096669 -0.087591 -0.071193 -0.049527 -0.040182 -0.021564 -0.020877 0.007808 0.044612 0.046829 0.064945 0.087022 0.091638 0.096317 0.117294 0.125015 0.128559 0.133977 0.137807 0.145754 0.150918 0.163112 0.165143 0.168866 0.174717 0.180089 0.190610 0.208452 0.217092 0.222485 0.228425 0.238009 0.241334 0.248820 0.254504 0.257703 0.257873 0.270731 0.271536 0.276905 0.280121 0.290376 0.301719 0.302920 0.310356 0.319675 0.321261 0.331970 0.339460 0.339753 0.349266 0.350786 0.355513 0.362685 0.366827 0.374282 0.382363 0.387553 0.389488 0.390830 0.395642 0.415071 0.432180 0.432870 0.448898 0.451291 0.460218 0.466341 0.483109 0.497553 0.504920 0.508766 0.514357 0.520895 0.521043 0.530472 0.552522 0.561846 0.572420 0.589906 0.598394 0.621432 0.633684 0.638884 0.642625 0.647498 0.663983 0.675202 0.685554 0.690518 0.695496 0.728178 0.742277 0.752704 0.761704 0.781429 0.790848 0.793416 0.818519 0.833266 0.842873 0.854333 0.854758 0.881156 0.901132 0.909835 0.927335 0.949844 0.961606 0.964857 0.977010 0.998182 1.030971 1.036621 1.056218 1.064847 1.072198 1.087677 1.103474 1.127005 1.153116 1.156545 1.166330 1.191591 1.214813 1.253472 1.270177 1.291578 1.339145 1.360733 1.399437 1.470751 1.514888 1.690239 1.709663 5.844981 5.868404 5.882709 5.900116 5.903561 5.904644 8.807127 8.827601 22.220372 22.389753 22.417766 22.479544 22.549739 22.556187 22.585669 22.596032 22.608191 22.655582 22.682830 22.705775 22.725471 22.757694 22.793854 31.462974 31.498049 41.525150 41.562976 217.709852 217.734371 137.016859 137.016873 29.117425 29.117461 22.043750 22.044536 15.958872 15.955852 15.955179 15.955252 15.954236 15.956009 15.953366 15.952391 15.953412 15.952336 15.954367 15.953876 15.952990 15.952184 15.954832 21.398295 21.398129 20.479660 20.496840 20.498083 20.479012 20.497525 20.497763 2.446401 2.373482 2.061020 2.137198 2.031466 2.013904 2.141866 2.264571 1.951740 1.777930 1.667446 1.643981 2.063400 1.525328 1.681527 1.772392 1.533134 1.703750 1.540300 1.533294 1.597512 1.696298 1.496216 1.545277 1.629115 1.096563 1.602095 1.428738 1.118616 1.764561 1.345516 1.738974 1.158953 1.615537 1.782364 1.957844 1.163318 1.979203 1.409746 1.752381 1.650208 1.676390 1.601284 2.389075 1.904705 2.398720 1.778789 1.741196 1.468138 1.592410 2.394896 2.393395 1.822812 1.658651 1.583248 1.783637 2.706587 1.731634 1.917620 2.697990 2.003584 1.369882 1.298081 1.862821 1.286942 1.405678 1.720946 1.434467 1.385959 2.067762 1.632671 1.585642 1.465304 1.534130 1.535627 1.200303 1.848184 1.505090 1.478120 1.191485 1.934753 1.712131 1.627893 1.226536 1.200142 1.694280 1.654295 1.658203 1.525363 1.280058 1.303695 1.479739 1.690269 1.752197 1.310665 1.785135 1.381926 1.849239 1.788094 2.001916 1.735876 1.456500 1.715013 2.043113 1.478727 2.103703 2.278362 1.457069 2.167911 2.185426 1.920043 2.690631 1.447497 2.608258 2.321439 2.369752 1.586240 2.641997 1.555946 2.426372 1.544878 3.366378 2.538794 2.534987 1.642936 2.150317 1.697896 2.612718 2.441803 2.620132 2.386408 2.067280 2.981459 2.293683 3.077004 2.701805 3.262958 2.068480 3.069357 2.610101 3.077296 3.175462 2.802254 2.513103 2.702170 2.629685 2.675967 2.704501 2.599994 2.592900 2.652289 2.717273 2.907104 2.571580 2.617304 2.594669 2.635647 2.581733 2.742109 2.839135 2.951810 2.914318 2.973432 2.852098 2.857566 2.838181 2.531723 2.922316 2.741007 2.964992 2.868083 2.920521 3.489178 3.248919 3.193577 3.203243 2.959610 2.743745 2.929795 3.058939 2.757023 3.023986 3.737587 3.067596 3.836149 3.452401 4.739992 5.215170 16.516782 16.518486 16.577849 16.517702 16.528540 16.560624 34.865301 34.882894 57.410817 57.404521 57.405223 57.410813 57.401983 57.406258 57.409673 57.387010 57.405334 57.404670 57.397934 57.400801 57.398293 57.388084 57.381557 80.073666 80.071262 105.846214 105.842664 561.935844 561.978909 1.749944683090D+03 PT1984.500S 2018-03-25T20:52:36.000+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 24 25 26 27 28 29 30 31 Cl Cl O O N N C C C C C C C C C C C C C C C H H H H H H H H H H 0.008304 0.006176 -0.220428 -0.229644 -0.469231 -0.474139 0.337919 0.325282 0.321298 0.120372 -0.518861 0.004738 0.699221 -0.452518 -0.352967 -0.549567 -0.329940 -0.232767 -0.175200 0.239857 -0.818222 0.299345 0.330014 0.256697 0.247774 0.294186 0.259734 0.313549 0.246451 0.266086 0.246483 0.00000 -14.06364 -10.02898 -10.02030 -9.99596 -9.98704 -9.98594 -9.98039 -9.95042 -9.94892 -9.94618 -9.94380 -9.93757 -9.93312 -9.93176 -9.92982 -9.91970 -9.21676 -9.18948 -7.04228 -7.02895 -7.02854 -7.01530 -7.00157 -7.00105 -0.97238 -0.96547 -0.89483 -0.88801 -0.82660 -0.82528 -0.79267 -0.77629 -0.72402 -0.72278 -0.71565 -0.68186 -0.67159 -0.62052 -0.61558 -0.59761 -0.56275 -0.55201 -0.53710 -0.51867 -0.50490 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120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V 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0.05157 -0.14940 0.01004 -0.15532 0.00154 -0.00722 0.00035 -0.00563 0.00404 -0.00062 0.00456 -0.03462 -0.04459 -0.03283 -0.09746 -0.03428 -0.01677 0.00049 0.01292 -0.03378 -0.12347 0.00513 0.00459 -0.00578 0.00300 0.01030 -0.00534 0.00816 0.00281 0.00015 -0.00797 0.00147 -0.00671 -0.00922 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74384 1.22401 0.97483 1.00984 1.08836 0.93267 1.78689 1.79773 1.80277 0.22847 0.22761 0.22778 0.72198 0.86001 0.91868 0.65776 0.86123 0.97922 0.74384 1.22401 0.97470 1.01017 1.08978 0.92720 1.78547 1.79961 1.80237 0.22860 0.22745 0.22785 0.70405 0.88460 0.91295 0.62925 0.89221 0.97622 1.13252 0.85918 0.97225 0.86602 1.13201 1.20563 1.03722 0.30807 0.35709 0.38338 1.13252 0.85920 0.97293 0.86409 1.17463 1.18919 1.01500 0.31821 0.34806 0.38919 1.15915 0.83106 0.82495 0.76261 0.97505 0.99461 1.15207 0.06863 0.20861 0.46391 1.15913 0.83113 0.82262 0.74615 0.97842 0.98329 1.16402 0.16429 0.11418 0.48257 1.17426 0.81375 0.74553 0.47976 0.92267 0.90047 0.80821 -0.17569 -0.23871 0.22971 1.17433 0.81375 0.75068 0.46656 0.90817 0.92532 0.77381 -0.19089 -0.15071 0.21410 1.17432 0.81388 0.75874 0.34724 0.85915 0.91620 0.81585 -0.02792 -0.15796 0.19110 1.17431 0.81379 0.74892 0.49798 0.92612 0.89552 0.79702 -0.18785 -0.02326 0.23966 1.17428 0.81388 0.74351 0.61675 0.89146 0.97879 0.77016 0.10893 0.19939 0.23062 1.17449 0.81391 0.78717 0.23076 0.83174 0.91742 0.75378 0.12912 0.20330 0.17372 1.17431 0.81397 0.75691 0.29545 0.86875 0.88833 0.83718 -0.13043 -0.39613 0.19455 1.17427 0.81407 0.74275 0.53901 0.89433 0.94164 0.81437 0.12615 0.16877 0.24337 1.17435 0.81399 0.75142 0.56209 0.93974 0.92171 0.75821 0.12652 0.08067 0.23297 1.17444 0.81385 0.73188 0.79788 0.79213 0.88972 0.86254 0.08036 0.06669 0.26352 1.17435 0.81393 0.75109 0.58104 0.94996 0.92259 0.75017 0.16815 0.00705 0.20051 1.17439 0.81403 0.75420 0.53783 0.90420 0.95204 0.75523 -0.04753 0.15592 0.22471 1.17449 0.81395 0.74728 0.67661 0.78846 0.92749 0.82190 -0.04290 -0.03364 0.25216 1.17458 0.81417 0.79463 0.24854 0.91311 0.82632 0.72632 0.03021 0.09256 0.16149 1.17418 0.81430 0.72471 0.72740 0.86415 0.94986 0.92804 0.15113 0.25879 0.20270 0.50413 0.18812 0.48781 0.17557 0.50952 0.23040 0.51534 0.23406 0.50378 0.19514 0.51078 0.22807 0.48881 0.19096 0.50446 0.25383 0.50461 0.22533 0.50446 0.25379 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl O O N N C C C C C C C C C C C C C C C H H H H H H H H H H -0.043695 -0.040321 -0.253362 -0.263034 -0.440651 -0.445801 0.340033 0.314882 0.309425 0.117783 -0.527769 -0.015402 0.697116 -0.458725 -0.361683 -0.473011 -0.318854 -0.225011 -0.125787 0.218072 -0.795256 0.307748 0.336627 0.260081 0.250601 0.301077 0.261157 0.320232 0.241707 0.270066 0.241755 0.00000 -2.52959931e+00 1.78966053e-01 2.83727165e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4296 0.4549 0.0007 6.4457 -132.9097 -135.5074 -137.7159 -6.1000 -0.0039 0.0024 2.4680 -0.1297 -2.3382 -6.1000 -0.0039 0.0024 -248.8044 34.1418 0.0347 -22.2520 -56.7945 -0.0108 -7.4091 2.5576 0.0313 -0.0072 -8674.1660 -2953.5913 -150.2339 585.5937 0.8043 224.1013 -0.9369 0.7445 -1.0925 -2206.6789 -1558.4263 -553.4956 -0.4633 0.0980 149.2164 0 -1756.5032899 8.587E-9 4.366E-5 1.8348679,-0.0964429,-1.7384251,-4.5351772,-0.0028692,0.0018169 C01 [X(C15H10Cl2N2O2)] -2.5295993 0.1789661 0.0002837 @ -0.000107539 0.000038307 -0.000000043 0.000037539 -0.000012343 -0.000000074 -0.000089591 -0.000068255 0.000000610 -0.000012326 0.000026304 -0.000005749 -0.000075596 -0.000050130 0.000000523 0.000029850 0.000037002 -0.000003013 -0.000059162 0.000045651 -0.000000191 0.000099120 -0.000023365 0.000000015 0.000036416 -0.000013075 0.000000104 -0.000112378 -0.000018748 0.000000508 0.000031990 -0.000007099 -0.000001452 0.000179168 0.000126670 -0.000001360 -0.000030945 0.000044830 0.000000426 0.000024910 0.000043490 -0.000000168 -0.000017958 -0.000033233 -0.000000173 0.000065221 -0.000179930 0.000000864 0.000001129 0.000016062 0.000000045 -0.000019321 0.000013099 -0.000000127 0.000000506 0.000002655 -0.000000076 -0.000020215 -0.000043623 0.000013132 0.000085409 0.000018093 -0.000003552 -0.000016362 0.000026236 0.000000896 0.000001420 0.000008973 0.000000092 -0.000015148 0.000000744 0.000000067 0.000026429 0.000007277 0.000000134 0.000011730 -0.000003086 -0.000000014 0.000011365 -0.000009188 -0.000000054 -0.000005662 0.000013641 -0.000000823 -0.000024899 0.000006080 0.000006670 -0.000009312 -0.000018290 -0.000000014 -0.000025787 0.000005250 -0.000007201 311.0786999999998 AuxInfo=1/0/N:21,18,15,17,11,14,20,19,8,7,10,16,9,13,12,2,1,6,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:31ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s7;s5s7;s8;s7;s3s5s10;s6s11;s9;s8;s1s13s14;s10;s15;s2s17s18;s4s6;s20;s11;s5;s14;s15;s17;s18;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000278047 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H10Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 311.0786999999998 0 1 AuxInfo=1/0/N:21,18,15,17,11,14,20,19,8,7,10,16,9,13,12,2,1,6,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:31ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s7;s5s7;s8;s7;s3s5s10;s6s11;s9;s8;s1s13s14;s10;s15;s2s17s18;s4s6;s20;s11;s5;s14;s15;s17;s18;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27912.inp" -scrdir="/scratch/" chk=000278047-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 000278047 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000232 0.000062 0.004569 0.001035 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.301782e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1755.4764386125 246 568 246 82 82 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.0786999999998 AuxInfo=1/0/N:21,18,15,17,11,14,20,19,8,7,10,16,9,13,12,2,1,6,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:31ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s7;s5s7;s8;s7;s3s5s10;s6s11;s9;s8;s1s13s14;s10;s15;s2s17s18;s4s6;s20;s11;s5;s14;s15;s17;s18;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.771987 0.000000 7.528170 5.434324 0.000000 5.357156 8.540725 8.411253 0.000000 5.217246 6.499128 2.321355 6.622900 0.000000 3.032092 9.432712 7.832005 2.348984 5.672216 0.000000 4.650288 6.126693 4.204228 4.241222 2.450667 3.789212 0.000000 6.121391 4.655006 3.726495 4.909768 2.828933 5.029872 1.472070 0.000000 4.106187 6.899888 3.633698 5.321942 1.402537 4.269793 1.429582 2.492716 0.000000 6.903011 4.106770 2.443399 6.336467 2.435962 6.281151 2.507847 1.431859 2.856203 0.000000 4.118167 7.017153 5.618652 2.889892 3.733437 2.493101 1.417065 2.536830 2.449937 3.822157 0.000000 6.543576 5.260509 1.268808 7.144268 1.404332 6.603636 2.936948 2.549222 2.498711 1.486739 4.352676 0.000000 2.816717 8.406961 6.423132 2.974102 4.256810 1.416487 2.475649 3.836509 2.854272 4.983006 1.413989 5.204287 0.000000 2.779904 8.307137 4.759640 5.379300 2.441373 3.748226 2.468921 3.799639 1.417695 4.273517 2.825996 3.767970 2.474332 0.000000 7.028301 4.101136 4.889320 4.563773 4.253031 5.346317 2.543065 1.425181 3.817993 2.446682 3.010557 3.829171 4.424476 5.009346 0.000000 1.831801 8.942035 6.019293 4.384942 3.708700 2.451757 2.818541 4.289924 2.426617 5.121071 2.424946 4.923843 1.425643 1.395996 5.224918 0.000000 8.312115 2.789048 2.863906 7.251997 3.720707 7.509392 3.817841 2.482786 4.273571 1.417927 5.017516 2.478072 6.277154 5.690425 2.831972 6.518148 0.000000 8.403067 2.792258 5.113563 5.750148 5.092770 6.730518 3.827634 2.466138 4.957986 2.823590 4.414408 4.309371 5.828162 6.250848 1.404221 6.586608 2.454459 0.000000 8.953255 1.819410 4.260591 6.986490 4.860820 7.680759 4.307287 2.835689 5.121828 2.425066 5.233011 3.763634 6.608971 6.517742 2.432239 7.122936 1.397625 1.415187 0.000000 4.395267 9.478414 8.670220 1.266298 6.660524 1.399614 4.478254 5.454982 5.277985 6.829815 3.062514 7.408235 2.532955 4.998927 5.402875 3.789820 7.906164 6.694810 7.829517 0.000000 4.962308 10.943810 10.140459 2.456211 8.063365 2.450352 5.971111 6.981444 6.664762 8.351879 4.562881 8.885780 3.827293 6.195538 6.894756 4.868299 9.431899 8.152641 9.326261 1.526722 0.000000 4.954126 6.817349 6.300274 2.126282 4.636583 2.691529 2.193031 2.800331 3.452254 4.218743 1.090504 5.037117 2.137583 3.915860 2.717450 3.399907 5.206425 4.067851 5.126291 2.717862 4.235949 0.000000 5.259733 7.312357 2.483092 7.425940 1.024634 6.230084 3.375680 3.853422 2.104056 3.352395 4.550355 2.056712 4.842653 2.633785 5.277140 4.020747 4.524655 6.084542 5.754918 7.335831 8.668067 5.522364 0.000000 2.890463 9.009164 4.862469 6.413853 2.690467 4.614322 3.465102 4.680331 2.189227 4.907792 3.920153 4.094799 3.459547 1.094241 5.972753 2.162826 6.294436 7.146335 7.264788 5.935883 7.024203 5.009816 2.443919 0.000000 6.819256 4.942515 5.866394 3.601472 4.923890 4.731937 2.790363 2.191952 4.204416 3.447937 2.701808 4.732515 4.056589 5.184781 1.093573 5.103229 3.925230 2.150334 3.415068 4.561871 6.005077 2.042682 5.938567 6.229678 0.000000 8.973785 2.961619 2.502024 8.308055 4.030883 8.434643 4.671793 3.459392 4.870743 2.164443 5.958832 2.640974 7.147272 6.256633 3.925436 7.231605 1.093848 3.458997 2.190484 8.913751 10.440387 6.236444 4.648571 6.710562 5.018845 0.000000 9.161478 2.916435 6.182472 5.893485 6.164000 7.210426 4.714903 3.457736 5.939888 3.917281 5.074056 5.402818 6.473262 7.176314 2.174551 7.377200 3.440297 1.093733 2.181181 6.967527 8.346194 4.520519 7.163679 8.117059 2.478491 4.361198 0.000000 2.454998 10.373979 8.396044 3.231922 6.145415 1.025005 4.544601 5.879809 4.767567 7.052060 3.369951 7.211108 2.069054 3.958123 6.309959 2.564050 8.337956 7.704521 8.600546 2.075494 2.522761 3.697611 6.565451 4.638901 5.740293 9.216313 8.217789 0.000000 4.844649 11.506056 10.456990 3.181169 8.326246 2.755196 6.362526 7.446371 6.933502 8.778327 4.995489 9.221218 4.119741 6.341784 7.451178 4.990455 9.902809 8.731120 9.863363 2.185979 1.105650 4.787602 8.865376 7.089835 6.606690 10.885665 8.966062 2.572736 0.000000 6.042737 11.064649 10.778813 2.564512 8.804612 3.368489 6.575179 7.421440 7.424548 8.833383 5.160288 9.512112 4.657427 7.097656 7.126806 5.819826 9.804514 8.282945 9.544923 2.146813 1.099072 4.621535 9.480368 7.982610 6.144184 10.850752 8.332394 3.591574 1.792619 0.000000 4.845648 11.505673 10.457198 3.180740 8.326580 2.755717 6.362650 7.446306 6.933850 8.778324 4.995583 9.221402 4.120148 6.342357 7.450884 4.991106 9.902686 8.730733 9.863072 2.185928 1.105653 4.787446 8.865820 7.090519 6.606296 10.885591 8.965540 2.573707 1.789519 1.792599 0.000000 C15H10Cl2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.0786999999998 AuxInfo=1/0/N:21,18,15,17,11,14,20,19,8,7,10,16,9,13,12,2,1,6,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:31ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s7;s5s7;s8;s7;s3s5s10;s6s11;s9;s8;s1s13s14;s10;s15;s2s17s18;s4s6;s20;s11;s5;s14;s15;s17;s18;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4364704 0.1336194 0.1023682 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= 11935 NPrTT= 60500 LenC2= 9936 LenP2D= 31592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 2.27D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 228 228 228 228 228 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1756.09791046946 -1755.14522364792 0.952686821533 -1755.94478104700 -0.799557399077 -1756.30763738623 -0.362856339228 -1756.47130086359 -0.163663477356 -1756.48577258378 -0.014471720197 -1756.50032541543 -0.014552831644 -1756.50286020654 -0.002534791112 -1756.50323292904 -0.000372722504 -1756.50327409571 -0.000041166665 -1756.50328607351 -0.000011977801 -1756.50329001653 -0.000003943024 -1756.50334792657 -0.000057910034 -1756.50335092210 -0.000002995532 -1756.50334882417 0.000002097926 -1756.50335140456 -0.000002580387 -1756.50335147867 -0.000000074104 -1756.50335148128 -0.000000002614 -1756.50335148140 -0.000000000126 -1756.50335148143 -0.000000000030 -1756.50335148137 0.000000000065 -1756.50335148 21 1.749944627448e+03 -7.645777570478e+03 2.383853152936e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203512 IEndB= 203512 NGot= 402653184 MDV= 402527075 LenX= 402527075 LenY= 402466118 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652624 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.40D-14 1.04D-09 XBig12= 1.01D+03 2.02D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.40D-14 1.04D-09 XBig12= 2.60D+02 2.89D+00. 93 vectors produced by pass 2 Test12= 1.40D-14 1.04D-09 XBig12= 1.19D+00 1.48D-01. 93 vectors produced by pass 3 Test12= 1.40D-14 1.04D-09 XBig12= 2.21D-03 4.54D-03. 86 vectors produced by pass 4 Test12= 1.40D-14 1.04D-09 XBig12= 5.50D-07 7.23D-05. 23 vectors produced by pass 5 Test12= 1.40D-14 1.04D-09 XBig12= 5.32D-11 7.72D-07. 2 vectors produced by pass 6 Test12= 1.40D-14 1.04D-09 XBig12= 7.94D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 483 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 370.106 3.200 237.211 0.002 -0.001 79.356 692.460 1.499 516.702 0.004 -0.001 120.535 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3162.300S 2018-03-25T21:05:51.000+02:00 -100.73783 -100.71047 -18.75882 -18.74738 -14.06482 -14.06364 -10.02897 -10.02031 -9.99596 -9.98704 -9.98594 -9.98040 -9.95043 -9.94892 -9.94618 -9.94382 -9.93759 -9.93314 -9.93178 -9.92981 -9.91970 -9.21675 -9.18947 -7.04227 -7.02894 -7.02853 -7.01529 -7.00155 -7.00104 -0.97238 -0.96547 -0.89483 -0.88801 -0.82660 -0.82528 -0.79267 -0.77629 -0.72403 -0.72277 -0.71566 -0.68186 -0.67160 -0.62052 -0.61558 -0.59761 -0.56276 -0.55200 -0.53710 -0.51867 -0.50490 -0.48012 -0.45699 -0.44949 -0.43129 -0.42770 -0.42703 -0.42269 -0.41637 -0.40871 -0.40427 -0.40058 -0.38443 -0.37574 -0.37126 -0.36497 -0.36216 -0.36145 -0.34720 -0.33703 -0.33107 -0.33001 -0.31129 -0.30599 -0.30121 -0.27565 -0.26471 -0.25814 -0.25066 -0.22536 -0.22450 -0.22237 -0.20188 -0.09667 -0.08760 -0.07120 -0.04952 -0.04018 -0.02156 -0.02089 0.00780 0.04461 0.04683 0.06494 0.08702 0.09161 0.09630 0.11727 0.12500 0.12856 0.13398 0.13780 0.14574 0.15090 0.16311 0.16515 0.16887 0.17469 0.18004 0.19060 0.20841 0.21708 0.22248 0.22829 0.23797 0.24131 0.24881 0.25451 0.25770 0.25778 0.27064 0.27147 0.27688 0.28009 0.29038 0.30170 0.30288 0.31037 0.31967 0.32127 0.33196 0.33949 0.33973 0.34926 0.35074 0.35552 0.36269 0.36681 0.37427 0.38236 0.38751 0.38949 0.39086 0.39564 0.41502 0.43220 0.43286 0.44888 0.45134 0.46024 0.46633 0.48312 0.49756 0.50493 0.50878 0.51439 0.52090 0.52106 0.53049 0.55256 0.56185 0.57242 0.58993 0.59842 0.62145 0.63369 0.63888 0.64264 0.64752 0.66399 0.67522 0.68556 0.69057 0.69550 0.72818 0.74235 0.75273 0.76174 0.78145 0.79083 0.79342 0.81856 0.83329 0.84286 0.85434 0.85479 0.88116 0.90109 0.90985 0.92732 0.94981 0.96155 0.96479 0.97699 0.99815 1.03095 1.03662 1.05620 1.06489 1.07215 1.08756 1.10347 1.12705 1.15314 1.15647 1.16627 1.19160 1.21480 1.25345 1.27010 1.29154 1.33915 1.36073 1.39945 1.47078 1.51489 1.69025 1.70968 5.84501 5.86838 5.88273 5.90008 5.90353 5.90462 8.80714 8.82762 22.22037 22.38975 22.41776 22.47954 22.54973 22.55618 22.58567 22.59603 22.60818 22.65558 22.68282 22.70577 22.72547 22.75769 22.79385 31.46297 31.49805 41.52516 41.56296 217.70986 217.73438 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl O O N N C C C C C C C C C C C C C C C H H H H H H H H H H -0.043708 -0.040278 -0.253325 -0.263082 -0.440427 -0.445898 0.340352 0.314791 0.309209 0.117501 -0.527667 -0.015535 0.697019 -0.458846 -0.361604 -0.472930 -0.318826 -0.225023 -0.125722 0.218197 -0.795238 0.307727 0.336599 0.260070 0.250614 0.301113 0.261160 0.320246 0.241700 0.270058 0.241748 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O O N N C C C C C C C C C C C C C C C -0.043708 -0.040278 -0.253325 -0.263082 -0.103827 -0.125651 0.340352 0.314791 0.309209 0.117501 -0.219940 -0.015535 0.697019 -0.198775 -0.110989 -0.472930 -0.017712 0.036138 -0.125722 0.218197 -0.041731 0.00000 2.53163173e+00 -1.43564626e-01 7.48200030e-05 3.70105547e+02 3.19952996e+00 2.37210899e+02 1.60612716e-03 -6.55176555e-04 7.93560361e+01 -71.4080 -2.8301 0.0017 0.0020 0.0023 1.6811 5.7437 35.6005 46.6317 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -71.3976 35.5747 46.6250 70.6454 81.9967 99.1041 108.6857 146.6084 155.1554 197.6669 207.9259 225.2893 232.3426 269.0330 283.9391 323.3998 339.8949 378.9097 404.8817 429.3774 430.5068 457.6802 480.0188 496.4739 525.6536 527.0164 578.7056 579.7496 632.9158 648.9683 651.1007 665.9288 689.8062 691.6320 721.0860 728.1804 744.5145 785.9139 805.6190 838.0682 855.9916 874.8998 918.8498 934.5233 940.2320 943.5592 971.6221 988.2001 1032.9674 1040.7110 1074.1876 1098.4846 1151.2452 1205.1173 1225.2495 1237.6035 1253.1161 1280.8304 1289.1472 1294.1799 1373.5527 1377.6775 1384.9044 1397.7482 1414.4055 1430.5619 1447.9164 1466.5084 1476.7050 1485.3526 1523.2478 1557.4619 1585.6455 1604.7805 1624.0479 1630.4268 1633.3851 2990.7779 3076.0211 3138.8809 3154.7628 3158.3330 3171.2419 3176.2004 3190.8651 3491.0578 3516.4089 1.0311 12.7498 6.0628 6.0362 7.0258 5.8666 6.4331 9.6773 5.6366 13.7783 5.5613 12.6872 6.4323 12.2715 4.7778 5.0366 7.1429 13.7249 4.7998 5.8082 3.5147 4.3806 6.7497 6.6793 6.1463 3.3227 3.1992 6.5838 5.0351 2.7784 7.1596 2.5348 7.2819 1.4360 2.1963 6.8969 2.3684 3.5073 6.9162 1.5940 1.6318 4.3161 6.0040 1.4641 1.4738 5.8813 1.3496 1.8783 1.6631 2.7668 1.8270 6.5093 1.6267 1.9802 2.2285 1.8476 1.9350 2.7167 2.8124 1.7187 4.2193 1.2411 6.5793 3.2527 5.5609 3.0656 1.2926 1.0464 2.2281 3.6244 2.8246 6.4519 6.1626 6.4307 5.9611 5.7953 5.4676 1.0383 1.0983 1.0982 1.0887 1.0926 1.0928 1.0971 1.0911 1.0765 1.0766 0.0031 0.0095 0.0078 0.0177 0.0278 0.0339 0.0448 0.1226 0.0799 0.3172 0.1417 0.3794 0.2046 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