Gaussian 09 GINC-KIMIK2073 CBGUSER 000182854 EM64L-G09RevD.01 16-Oct-2017 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 226.4659999999999 0 1 AuxInfo=1/0/N:6,7,13,12,4,10,9,5,11,8,2,3,1/E:(1,2)/CRV:4.3,6.3,7.3,8.3,9.3,10.3/rA:24ClClClCC3CCC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s5;;s3s8s10;s9s10;s10;s4;s6;s6;s6;s7;s7;s7;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12802.inp" -scrdir="/scratch/" chk=000182854.chk nprocshared=4 mem=3GB #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 000182854 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 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 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 1 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 (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 1 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 10 10 10 12 13 13 13 8 9 11 5 6 7 14 8 9 15 16 17 18 19 20 11 12 11 12 13 21 22 23 24 1.7186 1.7264 1.7138 1.5184 1.5333 1.5333 1.1238 1.4081 1.4051 1.0946 1.0964 1.0961 1.0961 1.0964 1.0946 1.3993 1.3985 1.4057 1.3996 1.4877 1.0918 1.1026 1.1026 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 4 4 8 4 4 4 15 15 16 4 4 4 18 18 19 1 1 5 2 2 5 11 11 12 3 3 8 9 9 10 10 10 10 22 22 23 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 6 7 14 7 14 14 8 9 9 15 16 17 16 17 17 18 19 20 19 20 20 5 11 11 5 12 12 12 13 13 8 10 10 10 21 21 22 23 24 23 24 24 111.3322 111.3314 109.1938 112.4526 106.1065 106.1049 121.0098 123.3634 115.6267 113.1123 110.5543 111.4257 106.5591 107.4106 107.4888 111.4242 110.5536 113.114 107.4893 107.4105 106.5593 121.3763 116.7278 121.8959 121.0404 115.6594 123.3001 117.7091 120.4019 121.889 119.4693 119.2337 121.2971 120.1711 119.9764 119.8525 111.2306 111.2292 113.0765 106.4727 107.2459 107.2468 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 14 14 5 5 5 7 7 7 14 14 14 5 5 5 6 6 6 14 14 14 4 4 9 9 4 4 8 8 1 1 5 5 2 2 5 5 12 12 13 13 11 11 13 13 11 11 11 12 12 12 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 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 13 13 13 13 13 13 8 9 8 9 8 9 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 11 1 11 2 12 2 12 3 10 3 10 10 21 10 21 3 8 3 8 9 21 9 21 22 23 24 22 23 24 -116.8538 63.1455 116.7993 -63.2014 -0.0261 179.9732 -78.8368 161.7585 42.2918 46.8908 -72.5139 168.0194 162.4689 43.0642 -76.4025 -42.3443 -161.8103 78.7841 -168.0724 72.4616 -46.9439 76.3486 -43.1174 -162.523 0.0008 -179.9981 -179.9985 0.0026 -0.0063 179.9978 179.993 -0.0029 0.0013 -179.9994 -179.9998 -0.0005 -179.9951 0.0041 0.001 -179.9998 179.9978 -0.0016 -0.001 179.9997 0.0013 -179.9979 -179.9999 0.0009 -59.2409 59.266 -179.9874 120.7604 -120.7327 0.0139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 30193 LenC2= 5733 LenP2D= 18342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.00D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00326 0.00523 0.00929 0.01353 0.01592 0.02010 0.02034 0.02055 0.02059 0.02062 0.02089 0.02102 0.04188 0.05028 0.05364 0.05380 0.05694 0.05695 0.05818 0.07301 0.07354 0.14413 0.15695 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16016 0.16043 0.17576 0.18237 0.19692 0.23661 0.24976 0.25000 0.25067 0.25334 0.27047 0.29084 0.29125 0.30058 0.31094 0.32799 0.33396 0.33419 0.33699 0.33792 0.33942 0.34032 0.34087 0.34104 0.34121 0.34284 0.34374 0.34628 0.35123 0.40035 0.42592 0.43620 0.45649 0.49192 0.51381 0.59372 RFO step: Lambda=-5.48204562D-06. 1 2 3 0.00206432 0.00000244 0.00000000 0.00000147 0.00000044 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3.44832 3.46519 3.43381 2.90130 2.93545 2.93545 2.08537 2.69752 2.68306 2.08205 2.08874 2.08752 2.08752 2.08874 2.08206 2.67017 2.65622 2.67477 2.67018 2.86030 2.06624 2.08786 2.08787 2.08249 1.96580 1.96570 1.85461 1.96007 1.85340 1.85344 2.11580 2.17947 1.98791 1.95829 1.90451 1.93866 1.88513 1.89155 1.88350 1.93865 1.90453 1.95826 1.88351 1.89156 1.88513 2.08655 2.05175 2.14489 2.12040 1.99726 2.16553 2.03692 2.13544 2.11083 2.10465 2.05807 2.12046 2.11067 2.08724 2.08528 1.93978 1.93978 1.93319 1.86202 1.89337 1.89336 -2.02207 1.11962 2.02254 -1.11895 0.00024 -3.14125 -1.16903 3.02560 0.95124 1.07248 -1.01607 -3.09043 3.09112 1.00256 -1.07179 -0.95156 -3.02594 1.16870 3.09006 1.01568 -1.07287 1.07145 -1.00293 -3.09148 0.00004 -3.14157 3.14154 -0.00007 0.00010 3.14155 -3.14140 0.00005 0.00002 -3.14157 -3.14157 0.00003 3.14146 -0.00011 0.00000 -3.14157 -3.14156 0.00002 0.00000 3.14159 -0.00004 3.14153 3.14158 -0.00004 -1.03535 1.03563 -3.14146 2.10621 -2.10599 0.00011 -0.00009 0.00037 -0.00005 -0.00017 0.00002 0.00003 -0.00017 0.00034 -0.00029 0.00025 0.00020 0.00017 0.00017 0.00020 0.00024 0.00068 0.00040 0.00049 -0.00003 0.00012 0.00008 0.00011 0.00011 0.00012 -0.00020 -0.00016 0.00006 0.00029 0.00002 0.00000 0.00027 -0.00067 0.00040 0.00010 0.00003 -0.00014 -0.00006 0.00002 0.00005 -0.00014 0.00003 0.00011 0.00005 0.00001 -0.00006 -0.00007 0.00027 -0.00020 -0.00031 0.00054 -0.00024 0.00010 0.00003 -0.00014 0.00012 0.00013 -0.00025 0.00018 -0.00008 -0.00010 0.00008 0.00008 -0.00009 -0.00007 -0.00001 -0.00001 0.00004 0.00004 -0.00005 -0.00006 0.00000 -0.00001 0.00005 0.00003 0.00004 -0.00010 -0.00011 -0.00011 0.00006 0.00005 0.00006 -0.00005 -0.00004 -0.00005 0.00012 0.00012 0.00011 -0.00006 -0.00005 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00030 0.00010 0.00031 -0.00013 0.00005 0.00005 0.00009 -0.00026 -0.00012 0.00006 0.00002 0.00001 0.00001 0.00002 0.00006 0.00008 0.00002 -0.00004 -0.00002 0.00008 0.00003 0.00000 0.00000 0.00001 -0.00004 -0.00004 -0.00006 -0.00029 0.00024 0.00024 -0.00013 -0.00003 0.00016 -0.00022 -0.00007 0.00010 0.00017 0.00002 0.00001 0.00010 -0.00007 -0.00022 0.00001 0.00002 0.00016 -0.00034 0.00040 -0.00006 -0.00020 0.00027 -0.00007 0.00003 -0.00002 -0.00001 0.00016 -0.00013 -0.00003 -0.00003 0.00003 -0.00001 -0.00004 -0.00004 -0.00011 0.00005 0.00008 0.00008 -0.00027 -0.00027 0.00020 0.00019 -0.00003 -0.00004 -0.00187 -0.00189 -0.00192 -0.00220 -0.00222 -0.00225 -0.00192 -0.00194 -0.00197 0.00191 0.00188 0.00186 0.00224 0.00221 0.00219 0.00196 0.00193 0.00191 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00110 0.00054 -0.00093 -0.00014 0.00003 0.00005 -0.00056 0.00093 -0.00019 0.00051 0.00049 0.00044 0.00044 0.00049 0.00047 0.00115 0.00072 0.00103 -0.00014 0.00012 0.00019 0.00031 0.00031 0.00031 -0.00132 -0.00112 -0.00052 0.00197 0.00060 0.00047 0.00037 -0.00148 0.00110 0.00105 0.00030 -0.00098 -0.00058 0.00000 0.00020 -0.00098 0.00026 0.00112 0.00018 0.00000 -0.00060 0.00010 0.00026 -0.00036 -0.00008 0.00119 -0.00111 0.00037 0.00013 -0.00050 -0.00006 0.00079 -0.00073 0.00073 -0.00033 -0.00040 0.00057 0.00057 -0.00035 -0.00039 -0.00021 -0.00021 -0.00082 -0.00117 -0.00145 -0.00180 -0.00111 -0.00146 0.00183 0.00170 0.00186 0.00085 0.00072 0.00088 0.00279 0.00266 0.00282 -0.00153 -0.00132 -0.00145 -0.00044 -0.00023 -0.00036 -0.00246 -0.00225 -0.00238 -0.00014 -0.00009 0.00017 0.00022 -0.00031 0.00016 -0.00064 -0.00016 -0.00002 -0.00007 -0.00007 -0.00012 0.00045 0.00035 0.00000 -0.00009 -0.00010 -0.00005 0.00001 0.00005 0.00011 0.00020 0.00001 0.00010 -0.00021 0.00005 -0.00008 -0.00009 0.00016 0.00003 -0.00080 0.00064 -0.00062 -0.00027 0.00009 0.00011 -0.00047 0.00067 -0.00031 0.00056 0.00051 0.00044 0.00044 0.00051 0.00053 0.00123 0.00075 0.00100 -0.00017 0.00020 0.00022 0.00031 0.00031 0.00032 -0.00136 -0.00115 -0.00058 0.00168 0.00084 0.00070 0.00024 -0.00151 0.00126 0.00083 0.00023 -0.00088 -0.00042 0.00002 0.00021 -0.00089 0.00019 0.00091 0.00019 0.00002 -0.00043 -0.00024 0.00067 -0.00042 -0.00028 0.00146 -0.00118 0.00040 0.00010 -0.00050 0.00010 0.00066 -0.00076 0.00070 -0.00029 -0.00040 0.00053 0.00053 -0.00046 -0.00035 -0.00014 -0.00014 -0.00108 -0.00144 -0.00124 -0.00160 -0.00114 -0.00149 -0.00004 -0.00019 -0.00006 -0.00135 -0.00150 -0.00137 0.00087 0.00071 0.00084 0.00038 0.00056 0.00041 0.00180 0.00199 0.00183 -0.00050 -0.00031 -0.00047 -0.00014 -0.00009 0.00018 0.00023 -0.00032 0.00017 -0.00065 -0.00017 -0.00002 -0.00008 -0.00008 -0.00013 0.00046 0.00036 0.00000 -0.00010 -0.00010 -0.00005 0.00001 0.00006 0.00011 0.00021 0.00001 0.00010 -0.00021 0.00005 -0.00008 -0.00010 0.00016 0.00003 3.44752 3.46583 3.43319 2.90103 2.93554 2.93556 2.08490 2.69819 2.68274 2.08262 2.08925 2.08796 2.08796 2.08925 2.08259 2.67140 2.65697 2.67577 2.67002 2.86050 2.06646 2.08817 2.08818 2.08281 1.96444 1.96455 1.85403 1.96175 1.85424 1.85415 2.11605 2.17797 1.98917 1.95912 1.90473 1.93779 1.88471 1.89157 1.88371 1.93777 1.90472 1.95917 1.88370 1.89157 1.88469 2.08630 2.05241 2.14447 2.12013 1.99871 2.16435 2.03732 2.13554 2.11033 2.10475 2.05873 2.11970 2.11136 2.08694 2.08488 1.94032 1.94031 1.93273 1.86167 1.89323 1.89323 -2.02316 1.11818 2.02130 -1.12055 -0.00090 3.14044 -1.16907 3.02541 0.95118 1.07113 -1.01758 -3.09181 3.09198 1.00328 -1.07095 -0.95118 -3.02538 1.16911 3.09187 1.01767 -1.07104 1.07095 -1.00325 -3.09195 -0.00011 3.14152 -3.14147 0.00016 -0.00022 -3.14147 3.14113 -0.00011 -0.00001 3.14154 3.14154 -0.00009 -3.14127 0.00025 0.00000 3.14152 3.14152 -0.00003 0.00001 -3.14154 0.00008 -3.14145 3.14159 0.00006 -1.03556 1.03568 -3.14154 2.10612 -2.10582 0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000677 0.000167 0.006150 0.002066 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.862020e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 10 10 10 12 13 13 13 8 9 11 5 6 7 14 8 9 15 16 17 18 19 20 11 12 11 12 13 21 22 23 24 1.8248 1.8337 1.8171 1.5353 1.5534 1.5534 1.1035 1.4275 1.4198 1.1018 1.1053 1.1047 1.1047 1.1053 1.1018 1.413 1.4056 1.4154 1.413 1.5136 1.0934 1.1048 1.1049 1.102 -DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0007|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 5 5 5 6 6 7 4 4 8 4 4 4 15 15 16 4 4 4 18 18 19 1 1 5 2 2 5 11 11 12 3 3 8 9 9 10 10 10 10 22 22 23 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 6 7 14 7 14 14 8 9 9 15 16 17 16 17 17 18 19 20 19 20 20 5 11 11 5 12 12 12 13 13 8 10 10 10 21 21 22 23 24 23 24 24 112.6321 112.6264 106.2615 112.3038 106.1922 106.1946 121.2266 124.8747 113.8987 112.2018 109.1202 111.0772 108.0102 108.3778 107.9164 111.0767 109.1215 112.2003 107.9171 108.3781 108.0099 119.5503 117.5565 122.8932 121.4901 114.4344 124.0755 116.7069 122.3516 120.9415 120.5877 117.9188 121.4935 120.9322 119.5899 119.4779 111.1415 111.1412 110.7636 106.6857 108.4822 108.4818 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0007|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 6 6 7 7 14 14 5 5 5 7 7 7 14 14 14 5 5 5 6 6 6 14 14 14 4 4 9 9 4 4 8 8 1 1 5 5 2 2 5 5 12 12 13 13 11 11 13 13 11 11 11 12 12 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 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 13 13 13 13 13 8 9 8 9 8 9 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 11 1 11 2 12 2 12 3 10 3 10 10 21 10 21 3 8 3 8 9 21 9 21 22 23 24 22 23 -115.8563 64.1496 115.8831 -64.111 0.0135 180.0194 -66.9807 173.354 54.5021 61.4485 -58.2167 -177.0687 177.108 57.4427 -61.4093 -54.5203 -173.3736 66.9615 177.0475 58.1941 -61.4707 61.3895 -57.4638 -177.1287 0.002 180.0014 -180.0033 -0.0039 0.0056 -180.0024 180.0111 0.0031 0.0009 180.0013 180.0015 0.0019 -180.0077 -0.0062 -0.0002 180.0014 180.0016 0.0012 0.0002 -180.0002 -0.0021 -180.0036 179.9993 -0.0022 -59.3215 59.3372 -179.9925 120.6771 -120.6643 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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|-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 0 226.4659999999999 AuxInfo=1/0/N:6,7,13,12,4,10,9,5,11,8,2,3,1/E:(1,2)/CRV:4.3,6.3,7.3,8.3,9.3,10.3/rA:24ClClClCC3CCC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s5;;s3s8s10;s9s10;s10;s4;s6;s6;s6;s7;s7;s7;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.461085 0.000000 3.015686 6.194149 0.000000 3.089627 3.137424 5.233488 0.000000 2.730636 2.730629 4.017711 1.518390 0.000000 4.127122 3.224039 6.184315 1.533255 2.519954 0.000000 4.126329 3.225211 6.183753 1.533256 2.519943 2.549005 0.000000 1.718611 3.998850 2.693480 2.547799 1.408112 3.591989 3.591571 0.000000 3.993406 1.726407 4.470029 2.574162 1.405074 3.165240 3.165686 2.380848 0.000000 3.988855 3.971277 2.695621 4.391861 2.873562 5.156408 5.156346 2.444943 2.425303 0.000000 2.659860 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-0.00001 0.08387 0.00106 0.01488 -0.03592 0.06027 0.03136 0.01723 0.00024 0.00651 -0.06629 -0.00001 -0.18725 0.00287 -0.00002 0.00000 -0.19359 0.00000 -0.00238 0.00000 0.00403 0.00001 -0.00231 0.00003 0.03032 -0.01748 0.00002 -0.00001 0.00000 -0.00002 0.00870 -0.01319 0.02386 -0.00001 -0.01525 -0.01407 0.00440 0.00008 -0.00833 0.00274 0.11169 0.00069 0.00032 -0.09429 -0.00027 0.05300 0.04795 0.00014 -0.00763 0.00219 -0.07609 -0.00020 -0.02789 -0.09966 0.02548 0.01170 -0.00019 0.02807 -0.00009 -0.00003 0.00068 0.06381 -0.00016 0.06196 0.05010 0.01087 -0.03819 0.03613 0.01740 0.02906 -0.00006 0.02854 -0.00001 0.00351 0.06942 -0.00212 0.00008 -0.00029 0.06770 -0.06344 0.02416 -0.00013 0.04077 -0.01794 -0.06936 -0.07752 -0.00007 0.14944 0.00013 0.03724 -0.00266 0.03049 0.02054 -0.15621 0.29345 0.01230 -0.10364 0.05516 0.00971 0.00023 -0.21877 0.25227 -0.24654 0.00063 0.37261 -0.01092 -0.64094 0.47248 0.00015 0.74554 0.23160 -0.08757 0.04583 -0.00042 0.36398 -0.69914 0.14013 0.09380 0.00000 -0.01253 -0.00722 0.00000 0.00000 0.00204 -0.00193 -0.01982 -0.01442 0.03202 0.00357 -0.01053 0.01260 -0.00143 -0.00640 -0.00158 0.00990 0.00000 0.00140 -0.00139 0.00231 -0.00593 0.00601 0.00065 -0.00208 0.00002 0.00006 0.00002 0.00082 0.00076 -0.00091 -0.00116 0.00047 0.00012 0.00049 0.00324 0.00015 0.00034 0.00042 0.00172 0.00066 -0.00035 -0.00029 -0.00019 0.00000 0.00000 -0.00039 -0.00206 0.00000 -0.00040 -0.00500 -0.00584 -0.00639 0.00873 0.00149 0.00830 0.00483 0.01864 0.00000 0.02199 0.00370 0.00209 -0.01114 0.02404 0.03234 0.01187 0.00016 0.01440 -0.03358 0.00000 -0.11502 -0.01942 0.00000 0.00002 -0.15358 0.00000 -0.00879 0.00002 0.00825 0.00001 0.00290 0.00002 0.04578 -0.04432 0.00002 -0.00001 -0.00004 -0.00004 -0.02966 -0.07239 0.15925 -0.00007 -0.46170 -0.40013 -0.42796 -0.00383 0.27081 0.15110 1.32783 -0.30688 0.00213 -0.57394 -0.00294 0.59292 0.70037 0.00174 -0.18268 0.01074 -0.34051 -0.00482 -0.68373 -1.58271 0.01516 -0.47490 0.01308 0.62494 -0.00302 -0.00006 0.00129 0.13474 -0.00090 0.23718 0.30848 -0.62630 -0.17588 0.56681 0.07516 0.27973 -0.00145 0.60196 0.00010 0.77059 0.20399 -0.00591 0.00094 0.23885 -0.19540 -0.05345 0.22275 -0.00088 0.67217 0.22914 -0.36927 -0.10875 -0.00026 0.37307 0.00022 0.06335 -0.00455 -0.24023 -0.23879 0.00845 -1.37646 -0.56781 -0.35000 0.01892 0.11092 0.00138 0.12513 -0.67061 0.29072 -0.00101 -0.44759 0.03314 1.86863 -1.03341 0.00000 -1.26254 -0.32126 0.69141 -0.04102 0.00128 -0.68539 0.77572 -0.00696 -0.12371 0.00001 0.10574 0.06842 0.00000 0.00002 -0.01737 0.05131 0.14061 0.14864 -0.12287 -0.01396 0.03903 -0.02985 0.02447 0.02309 0.01981 -0.15017 0.00003 0.00041 0.05385 -0.03901 0.01291 -0.02422 -0.00259 0.00941 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74382 1.22403 0.97467 1.00904 1.09107 0.92003 1.80408 1.78286 1.80204 0.22671 0.22836 0.22740 0.94621 0.67685 0.91426 0.92096 0.52298 0.94877 0.74381 1.22405 0.97448 1.00939 1.08734 0.92983 1.79288 1.79408 1.80221 0.22751 0.22750 0.22736 0.80423 0.81920 0.91635 0.72381 0.74856 0.95413 0.74381 1.22404 0.97451 1.00941 1.09050 0.91539 1.79107 1.79603 1.80194 0.22770 0.22715 0.22752 0.78145 0.84622 0.91186 0.66929 0.75748 0.95258 1.17427 0.81409 0.71965 0.58786 0.84208 0.92348 0.87059 0.03795 0.21004 0.02806 1.17434 0.81385 0.75299 0.32472 0.91822 0.89289 0.79011 -0.19732 -0.48654 0.18936 1.17422 0.81431 0.72562 0.68506 0.90992 0.93426 0.87882 0.20872 0.21823 0.15365 1.17422 0.81431 0.72562 0.68504 0.90992 0.93427 0.87880 0.20872 0.21827 0.15361 1.17431 0.81377 0.73676 0.72124 0.95106 0.79864 0.86325 0.09424 -0.01900 0.26645 1.17433 0.81375 0.74147 0.72548 0.86399 0.88910 0.85296 0.09113 -0.01652 0.26231 1.17435 0.81392 0.75824 0.33375 0.92601 0.90118 0.77537 -0.11586 -0.38899 0.18784 1.17428 0.81379 0.73717 0.67982 0.84805 0.90124 0.87382 0.03632 0.08098 0.25909 1.17432 0.81396 0.74892 0.53022 0.90256 0.94619 0.79059 0.11636 0.23010 0.23286 1.17414 0.81430 0.72247 0.72113 0.88488 0.93426 0.93479 0.14841 0.25352 0.23185 0.50731 0.26434 0.51249 0.25931 0.51478 0.26266 0.51377 0.25810 0.51377 0.25808 0.51477 0.26265 0.51250 0.25931 0.51325 0.22079 0.50657 0.24494 0.50657 0.24494 0.51338 0.25568 -0.2119 -1.1552 0.0000 1.1745 -92.9739 -98.5019 -99.1665 7.2615 0.0009 -0.0005 3.9069 -1.6211 -2.2857 7.2615 0.0009 -0.0005 7.2070 -36.9567 -0.0029 -1.2753 -15.6222 -0.0002 2.9940 -7.6646 -0.0019 -0.0012 -2662.4206 -1597.3690 -285.4707 174.8544 0.1486 163.9157 -0.1700 0.1496 -0.1716 -704.7372 -504.6283 -330.7068 -0.0626 0.0473 46.8273 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.4659999999999 AuxInfo=1/0/N:6,7,13,12,4,10,9,5,11,8,2,3,1/E:(1,2)/CRV:4.3,6.3,7.3,8.3,9.3,10.3/rA:24ClClClCC3CCC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s5;;s3s8s10;s9s10;s10;s4;s6;s6;s6;s7;s7;s7;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.662458 0.000000 3.182266 6.417493 0.000000 3.135398 3.269678 5.384052 0.000000 2.817224 2.845736 4.162127 1.535302 0.000000 4.173340 3.387414 6.358236 1.553375 2.570137 0.000000 4.173752 3.386477 6.358423 1.553375 2.570052 2.580209 0.000000 1.824772 4.119127 2.812723 2.582082 1.427464 3.650594 3.650716 0.000000 4.092827 1.833700 4.589365 2.620269 1.419812 3.260129 3.259706 2.386559 0.000000 4.118069 4.081383 2.777366 4.462601 2.927647 5.268630 5.268469 2.467707 2.452375 0.000000 2.777046 4.601276 1.817096 3.897610 2.494987 4.857063 4.857103 1.412993 2.772269 1.415427 0.000000 4.612701 2.733230 4.079460 3.923459 2.495583 4.567392 4.567022 2.789207 1.405611 1.413000 2.407842 0.000000 5.333655 5.263088 3.093505 5.976203 4.441181 6.737568 6.737399 3.866574 3.841815 1.513607 2.566573 2.546936 0.000000 2.437962 4.351100 5.194688 1.103530 2.126919 2.141680 2.141712 2.589373 3.464412 4.871076 4.001861 4.621358 6.357490 0.000000 5.041958 2.677748 6.869681 2.218176 2.911072 1.101775 2.873033 4.186039 3.105625 5.345631 5.223830 4.397189 6.754905 3.083779 0.000000 4.693468 4.258765 7.211669 2.181623 3.509961 1.105313 2.801751 4.508834 4.294513 6.314368 5.803504 5.634983 7.798817 2.442325 1.785688 0.000000 3.997599 3.931521 6.034048 2.206235 2.798782 1.104668 3.541079 3.571419 3.515707 5.154742 4.674391 4.631451 6.555699 2.498060 1.789316 1.786964 0.000000 3.998245 3.930445 6.034472 2.206229 2.798798 3.541067 1.104667 3.571718 3.515309 5.154701 4.674612 4.631119 6.555654 2.497957 3.895156 3.802822 4.386818 0.000000 4.694077 4.257800 7.212014 2.181639 3.509929 2.801591 1.105313 4.509064 4.294126 6.314277 5.803653 5.634646 7.798716 2.442524 3.193166 2.568647 3.802818 1.786972 0.000000 5.042176 2.676348 6.869596 2.218162 2.910797 2.873186 1.101781 4.185932 3.104907 5.345165 5.223598 4.396496 6.754410 3.083802 2.728788 3.193688 3.895188 1.789324 1.785690 0.000000 5.706072 2.797905 4.947507 4.785461 3.469384 5.277332 5.276827 3.882309 2.165430 2.170860 3.406673 1.093405 2.751180 5.586079 4.904920 6.341461 5.378761 5.378242 6.340957 4.904063 0.000000 5.511234 5.954840 2.994264 6.458572 4.951929 7.403504 7.087788 4.227519 4.489980 2.172098 2.891467 3.281346 1.104849 6.747678 7.494153 8.422606 7.290874 6.736582 8.147809 7.163737 3.524056 0.000000 5.511364 5.954805 2.994488 6.458568 4.951912 7.087820 7.403363 4.227584 4.489918 2.172095 2.891563 3.281271 1.104851 6.747792 7.163999 8.147780 6.736486 7.290933 8.422561 7.493608 3.523953 1.772671 0.000000 6.240777 5.139900 4.191738 6.447507 4.933081 7.103059 7.102730 4.632905 4.040474 2.165198 3.469928 2.637048 1.102005 6.978164 6.950287 8.188405 6.980440 6.980161 8.188119 6.949615 2.377968 1.790825 1.790823 0.000000 0.7259065 0.4171134 0.2821441 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 171 171 171 171 171 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 6328 NPrTT= 30193 LenC2= 5694 LenP2D= 18164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.50D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 169 169 169 169 169 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1766.72004434491 -1766.77446191057 -0.054417565653 -1767.00179472753 -0.227332816965 -1766.99329561966 0.008499107867 -1767.02821247970 -0.034916860039 -1767.03368094137 -0.005468461666 -1767.03376972402 -0.000088782653 -1767.03377728495 -0.000007560923 -1767.03377803649 -0.000000751549 -1767.03389125964 -0.000113223144 -1767.03389154845 -0.000000288811 -1767.03389127262 0.000000275832 -1767.03389165556 -0.000000382940 -1767.03389165892 -0.000000003362 -1767.03389165917 -0.000000000249 -1767.03389165918 -0.000000000014 -1767.03389165919 -0.000000000004 -1767.03389166 17 1.762038797147e+03 -6.428660497356e+03 1.774236535991e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.33498377e-02 -4.54498693e-01 -8.59564271e-06 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.010967721 0.049286396 0.000007065 0.033540424 -0.034618728 -0.000000755 -0.042747145 0.027827736 0.000008704 0.001260100 0.012545408 -0.000007878 0.004221257 0.005017602 0.000001293 0.006770983 0.000060433 -0.007797924 0.006747976 0.000062371 0.007796077 -0.002223163 -0.031041018 -0.000000593 -0.023445013 0.016237096 0.000005115 0.001477130 -0.001540941 0.000001294 0.022212351 -0.024039073 -0.000006293 -0.002834225 -0.002184529 0.000000752 -0.014336070 -0.006184984 0.000001233 -0.004309417 -0.012694115 0.000002453 0.000306320 -0.004973320 0.001174681 0.004388719 0.004816693 0.000160590 -0.003141479 0.001824806 -0.004963878 -0.003141784 0.001833263 0.004962409 0.004393332 0.004811201 -0.000165293 0.000301762 -0.004990670 -0.001177080 -0.000021770 -0.001206598 0.000000154 -0.001728649 0.001241957 0.001241906 -0.001731065 0.001240877 -0.001242418 0.003071707 -0.003331865 -0.000001613 0.049286396 0.012600052 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1767.05257162388 -1767.05284240004 -0.000270776161 -1767.05283347317 0.000008926875 -1767.05284485016 -0.000011376990 -1767.05296572041 -0.000120870251 -1767.05296579800 -0.000000077594 -1767.05296566756 0.000000130440 -1767.05296598284 -0.000000315279 -1767.05296600023 -0.000000017385 -1767.05296600046 -0.000000000234 -1767.05296600047 -0.000000000009 -1767.05296600047 -0.000000000003 -1767.05296600 12 1.761106115139e+03 -6.369411514932e+03 1.745147343249e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.717492 -100.716843 -100.714086 -9.989484 -9.984190 -9.982762 -9.951349 -9.950066 -9.932810 -9.920318 -9.909812 -9.885705 -9.885688 -9.196494 -9.195808 -9.193262 -7.022485 -7.021812 -7.018984 -7.008538 -7.007928 -7.007885 -7.007126 -7.005370 -7.004896 -0.848055 -0.807832 -0.789679 -0.759323 -0.737165 -0.700603 -0.667011 -0.641764 -0.617634 -0.563557 -0.558208 -0.516557 -0.473614 -0.454128 -0.419335 -0.406891 -0.402810 -0.400337 -0.391167 -0.377721 -0.367634 -0.357188 -0.353822 -0.343752 -0.341516 -0.323251 -0.317633 -0.305354 -0.304198 -0.299082 -0.287635 -0.276736 -0.271925 -0.260155 -0.233384 -0.224305 -0.063013 -0.061209 -0.060812 -0.025708 0.012694 0.066324 0.087243 0.106109 0.112238 0.119073 0.120683 0.139068 0.143878 0.150111 0.163522 0.163936 0.165409 0.180152 0.188736 0.191534 0.210517 0.212852 0.216068 0.226555 0.234042 0.239536 0.263407 0.274698 0.275887 0.288117 0.288834 0.329603 0.336488 0.339621 0.347927 0.355562 0.361216 0.368868 0.383833 0.389251 0.403191 0.408648 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3.455817 3.121657 2.535688 3.859940 2.952176 2.946966 3.342912 16.518689 16.525711 16.577847 16.514974 16.514884 16.580829 16.581270 16.507284 16.507131 34.841931 34.889414 34.929450 57.407803 57.414240 57.411582 57.404034 57.393954 57.397009 57.387283 57.394686 57.388958 57.387004 561.881891 561.993680 562.093358 1.761106115139D+03 PT902.500S 2017-10-16T14:20:03.000+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 Cl Cl Cl C C C C C C C C C C H H H H H H H H H H H 0.035852 -0.006733 0.052020 -0.208059 0.827378 -0.702815 -0.702799 -0.400705 -0.397993 0.634198 -0.404558 -0.486084 -0.819766 0.228348 0.228200 0.222568 0.228133 0.228143 0.222578 0.228193 0.265960 0.248495 0.248499 0.230943 0.00000 -9.98276 -9.95135 -9.95007 -9.93281 -9.92032 -9.90981 -9.88571 -9.88569 -9.19649 -9.19581 -9.19326 -7.02249 -7.02181 -7.01898 -7.00854 -7.00793 -7.00789 -7.00713 -7.00537 -7.00490 -0.84805 -0.80783 -0.78968 -0.75932 -0.73717 -0.70060 -0.66701 -0.64176 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74384 1.22400 0.97502 1.00941 1.09282 0.92664 1.80362 1.78133 1.80233 0.22702 0.22907 0.22767 0.93694 0.64971 0.91438 0.93675 0.56642 0.96756 0.74384 1.22401 0.97482 1.00977 1.08896 0.93374 1.79272 1.79242 1.80237 0.22799 0.22809 0.22772 0.79624 0.79208 0.91406 0.76723 0.76633 0.97484 0.74384 1.22401 0.97487 1.00975 1.09277 0.92051 1.78952 1.79556 1.80225 0.22827 0.22760 0.22778 0.75586 0.83497 0.91238 0.69604 0.79416 0.97026 1.17431 0.81408 0.72051 0.60138 0.82789 0.92994 0.86385 0.04397 0.19162 0.04090 1.17440 0.81388 0.75418 0.37149 0.91405 0.88086 0.78106 -0.19797 -0.46177 0.19129 1.17425 0.81433 0.72493 0.69504 0.89902 0.93302 0.87183 0.19867 0.22208 0.15542 1.17425 0.81433 0.72492 0.69506 0.89901 0.93303 0.87183 0.19866 0.22206 0.15544 1.17446 0.81381 0.73396 0.77171 0.93175 0.75412 0.85136 0.05471 -0.00327 0.26528 1.17448 0.81376 0.73837 0.76884 0.83533 0.85677 0.84120 0.09682 -0.02871 0.25878 1.17440 0.81395 0.75812 0.37081 0.91791 0.89166 0.76940 -0.09831 -0.36964 0.19534 1.17443 0.81383 0.73428 0.72426 0.81925 0.87338 0.85904 0.01441 0.04511 0.25418 1.17435 0.81398 0.75115 0.53291 0.89482 0.94723 0.78485 0.09495 0.22565 0.23544 1.17418 0.81432 0.72334 0.72481 0.87304 0.92742 0.93650 0.14797 0.24124 0.23225 0.51467 0.25460 0.50935 0.26109 0.51062 0.27218 0.51061 0.26466 0.51061 0.26466 0.51062 0.27219 0.50934 0.26108 0.51130 0.22137 0.50519 0.24452 0.50519 0.24452 0.51168 0.26089 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl Cl C C C C C C C C C C H H H H H H H H H H H -0.014554 -0.057201 -0.000386 -0.208448 0.778513 -0.688609 -0.688621 -0.347892 -0.355634 0.576351 -0.312175 -0.455341 -0.795062 0.230735 0.229561 0.217201 0.224735 0.224727 0.217190 0.229576 0.267332 0.250287 0.250289 0.227424 0.00000 -1.05368022e-01 -5.49292444e-01 1.00447552e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2678 -1.3962 0.0000 1.4216 -92.8608 -99.5862 -99.7092 8.7688 -0.0015 -0.0001 4.5246 -2.2008 -2.3238 8.7688 -0.0015 -0.0001 10.0940 -37.6793 -0.0048 -1.4641 -16.0913 -0.0021 4.2933 -7.1420 0.0012 0.0001 -2764.2545 -1712.1268 -289.1423 194.0422 -0.0558 174.9974 0.1352 -0.0453 0.1528 -746.1979 -527.2065 -350.5722 0.0457 -0.0190 50.5644 0 -1767.052966 5.355E-9 2.095E-4 3.3639278,-1.6362348,-1.727693,6.5193782,-0.0011369,-0.0000979 C01 [X(C10H11Cl3)] -0.105368 -0.5492924 0.00001 @ 0.000085231 -0.000105145 -0.000001024 0.000435349 -0.000072231 -0.000013356 0.000040266 -0.000030930 0.000000048 0.000324018 0.000347180 0.000007958 -0.000124698 -0.000240521 0.000001884 -0.000291469 -0.000095328 0.000075896 -0.000279959 -0.000091767 -0.000075887 0.000311887 0.000658052 -0.000005733 0.000511312 0.000067893 0.000005653 0.000201576 -0.000501429 0.000000399 -0.000735691 0.000257759 -0.000000251 -0.000517144 0.000314268 -0.000000735 0.000072779 0.000047922 -0.000000354 -0.000102829 -0.000180247 0.000001421 0.000101288 -0.000232985 -0.000057044 0.000188934 0.000067901 0.000002205 -0.000158645 0.000055977 -0.000088351 -0.000158551 0.000056089 0.000088913 0.000188050 0.000070926 -0.000001690 0.000104609 -0.000217494 0.000060419 -0.000016775 -0.000080947 -0.000000507 -0.000110903 0.000013605 0.000063579 -0.000110988 0.000013828 -0.000063248 0.000042356 -0.000122376 -0.000000195 226.4659999999999 AuxInfo=1/0/N:6,7,13,12,4,10,9,5,11,8,2,3,1/E:(1,2)/CRV:4.3,6.3,7.3,8.3,9.3,10.3/rA:24ClClClCC3CCC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s5;;s3s8s10;s9s10;s10;s4;s6;s6;s6;s7;s7;s7;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000182854 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H11Cl3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.4659999999999 0 1 AuxInfo=1/0/N:6,7,13,12,4,10,9,5,11,8,2,3,1/E:(1,2)/CRV:4.3,6.3,7.3,8.3,9.3,10.3/rA:24ClClClCC3CCC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s5;;s3s8s10;s9s10;s10;s4;s6;s6;s6;s7;s7;s7;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13252.inp" -scrdir="/scratch/" chk=000182854-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 000182854 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 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 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 1 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 (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| 0.000791 0.000208 0.009208 0.002837 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.473351e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1096.1051233719 176 392 176 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.4659999999999 AuxInfo=1/0/N:6,7,13,12,4,10,9,5,11,8,2,3,1/E:(1,2)/CRV:4.3,6.3,7.3,8.3,9.3,10.3/rA:24ClClClCC3CCC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s5;;s3s8s10;s9s10;s10;s4;s6;s6;s6;s7;s7;s7;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.662457 0.000000 3.182265 6.417492 0.000000 3.135398 3.269678 5.384052 0.000000 2.817224 2.845736 4.162127 1.535302 0.000000 4.173340 3.387414 6.358236 1.553375 2.570138 0.000000 4.173752 3.386477 6.358422 1.553375 2.570052 2.580209 0.000000 1.824772 4.119126 2.812723 2.582082 1.427464 3.650595 3.650716 0.000000 4.092827 1.833699 4.589365 2.620269 1.419812 3.260130 3.259706 2.386558 0.000000 4.118069 4.081383 2.777367 4.462602 2.927647 5.268630 5.268470 2.467707 2.452375 0.000000 2.777045 4.601276 1.817096 3.897610 2.494987 4.857063 4.857103 1.412992 2.772269 1.415428 0.000000 4.612701 2.733229 4.079461 3.923459 2.495583 4.567393 4.567022 2.789207 1.405611 1.413000 2.407843 0.000000 5.333655 5.263087 3.093505 5.976203 4.441180 6.737568 6.737398 3.866574 3.841815 1.513607 2.566574 2.546936 0.000000 2.437962 4.351100 5.194687 1.103531 2.126919 2.141681 2.141712 2.589373 3.464413 4.871077 4.001860 4.621358 6.357490 0.000000 5.041958 2.677747 6.869681 2.218176 2.911072 1.101774 2.873033 4.186039 3.105625 5.345631 5.223829 4.397189 6.754904 3.083779 0.000000 4.693468 4.258765 7.211669 2.181622 3.509961 1.105313 2.801751 4.508834 4.294514 6.314369 5.803504 5.634984 7.798817 2.442326 1.785689 0.000000 3.997599 3.931520 6.034047 2.206234 2.798781 1.104667 3.541078 3.571418 3.515707 5.154742 4.674390 4.631451 6.555699 2.498060 1.789316 1.786964 0.000000 3.998245 3.930445 6.034471 2.206229 2.798798 3.541068 1.104668 3.571718 3.515309 5.154701 4.674612 4.631119 6.555653 2.497958 3.895156 3.802822 4.386818 0.000000 4.694077 4.257800 7.212013 2.181639 3.509928 2.801591 1.105313 4.509064 4.294126 6.314277 5.803653 5.634646 7.798715 2.442523 3.193166 2.568646 3.802817 1.786972 0.000000 5.042176 2.676348 6.869596 2.218162 2.910797 2.873186 1.101781 4.185932 3.104907 5.345165 5.223598 4.396495 6.754410 3.083803 2.728788 3.193688 3.895188 1.789325 1.785690 0.000000 5.706071 2.797904 4.947507 4.785461 3.469384 5.277332 5.276827 3.882308 2.165429 2.170860 3.406673 1.093404 2.751180 5.586079 4.904919 6.341461 5.378761 5.378241 6.340956 4.904062 0.000000 5.511233 5.954839 2.994264 6.458572 4.951929 7.403504 7.087788 4.227519 4.489980 2.172097 2.891467 3.281346 1.104848 6.747678 7.494152 8.422606 7.290873 6.736581 8.147809 7.163736 3.524056 0.000000 5.511363 5.954804 2.994489 6.458568 4.951911 7.087820 7.403362 4.227583 4.489918 2.172094 2.891563 3.281271 1.104851 6.747792 7.163998 8.147780 6.736485 7.290932 8.422561 7.493607 3.523952 1.772670 0.000000 6.240777 5.139899 4.191739 6.447507 4.933081 7.103059 7.102730 4.632905 4.040474 2.165197 3.469929 2.637047 1.102005 6.978164 6.950286 8.188405 6.980440 6.980160 8.188118 6.949615 2.377968 1.790825 1.790823 0.000000 C10H11Cl3 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 0 226.4659999999999 AuxInfo=1/0/N:6,7,13,12,4,10,9,5,11,8,2,3,1/E:(1,2)/CRV:4.3,6.3,7.3,8.3,9.3,10.3/rA:24ClClClCC3CCC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s5;;s3s8s10;s9s10;s10;s4;s6;s6;s6;s7;s7;s7;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7259065 0.4171134 0.2821441 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= 6328 NPrTT= 30193 LenC2= 5694 LenP2D= 18164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.50D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 169 169 169 169 169 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1766.76938592280 -1766.80872942737 -0.039343504571 -1767.01444191050 -0.205712483125 -1767.00729152261 0.007150387886 -1767.04397325459 -0.036681731974 -1767.05261065610 -0.008637401513 -1767.05274342669 -0.000132770593 -1767.05275664113 -0.000013214435 -1767.05275781348 -0.000001172358 -1767.05296885674 -0.000211043257 -1767.05296908786 -0.000000231118 -1767.05296882278 0.000000265079 -1767.05296928215 -0.000000459368 -1767.05296929230 -0.000000010157 -1767.05296929292 -0.000000000618 -1767.05296929295 -0.000000000029 -1767.05296929295 0.000000000005 -1767.05296929 17 1.761105979922e+03 -6.369411303206e+03 1.745147230619e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 402653184 MDV= 281225583 LenX= 281225583 LenY= 281194166 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093493. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.35D-15 1.33D-09 XBig12= 3.12D+02 1.01D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.35D-15 1.33D-09 XBig12= 6.27D+01 1.65D+00. 72 vectors produced by pass 2 Test12= 9.35D-15 1.33D-09 XBig12= 5.11D-01 8.69D-02. 72 vectors produced by pass 3 Test12= 9.35D-15 1.33D-09 XBig12= 5.35D-04 3.67D-03. 49 vectors produced by pass 4 Test12= 9.35D-15 1.33D-09 XBig12= 8.87D-08 3.23D-05. 7 vectors produced by pass 5 Test12= 9.35D-15 1.33D-09 XBig12= 9.26D-12 4.06D-07. 2 vectors produced by pass 6 Test12= 9.35D-15 1.33D-09 XBig12= 1.87D-15 5.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 346 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.189 1.025 152.424 -0.001 0.002 76.600 322.098 26.693 290.782 0.000 0.009 113.810 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1006.100S 2017-10-16T14:24:26.000+02:00 -100.71750 -100.71684 -100.71408 -9.98948 -9.98419 -9.98276 -9.95135 -9.95007 -9.93281 -9.92032 -9.90981 -9.88571 -9.88570 -9.19650 -9.19581 -9.19326 -7.02249 -7.02181 -7.01898 -7.00854 -7.00793 -7.00789 -7.00713 -7.00536 -7.00489 -0.84805 -0.80783 -0.78968 -0.75932 -0.73717 -0.70060 -0.66701 -0.64176 -0.61764 -0.56356 -0.55821 -0.51656 -0.47362 -0.45413 -0.41933 -0.40690 -0.40281 -0.40034 -0.39117 -0.37772 -0.36763 -0.35719 -0.35382 -0.34376 -0.34151 -0.32325 -0.31763 -0.30536 -0.30420 -0.29909 -0.28763 -0.27673 -0.27192 -0.26016 -0.23338 -0.22431 -0.06302 -0.06121 -0.06081 -0.02571 0.01269 0.06633 0.08725 0.10610 0.11224 0.11907 0.12068 0.13907 0.14389 0.15012 0.16353 0.16396 0.16540 0.18015 0.18874 0.19156 0.21053 0.21286 0.21606 0.22656 0.23405 0.23954 0.26338 0.27470 0.27588 0.28810 0.28884 0.32959 0.33646 0.33963 0.34792 0.35555 0.36123 0.36886 0.38382 0.38923 0.40321 0.40864 0.41380 0.41406 0.44452 0.44496 0.46120 0.46958 0.50034 0.50160 0.53889 0.54963 0.56154 0.57280 0.60488 0.63170 0.64834 0.66113 0.67876 0.70556 0.70955 0.73102 0.73648 0.77397 0.78442 0.82222 0.87009 0.87853 0.89776 0.93091 0.94469 0.96070 0.98015 1.02629 1.04810 1.05514 1.07298 1.09856 1.10548 1.10637 1.12678 1.13422 1.14336 1.16859 1.21132 1.22659 1.26040 1.27844 1.34957 1.40483 5.85401 5.86701 5.88608 5.88690 5.89358 5.90382 5.91523 5.95755 5.98306 8.76239 8.85715 8.93647 22.26591 22.52791 22.55744 22.57684 22.61704 22.62582 22.65600 22.67154 22.68463 22.78512 217.66023 217.76510 217.85359 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl Cl C C C C C C C C C C H H H H H H H H H H H -0.014616 -0.057183 -0.000399 -0.208518 0.778648 -0.688589 -0.688601 -0.347889 -0.355697 0.576291 -0.312247 -0.455255 -0.794981 0.230754 0.229574 0.217193 0.224757 0.224749 0.217183 0.229588 0.267314 0.250258 0.250259 0.227406 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl C C C C C C C C C C -0.014616 -0.057183 -0.000399 0.022236 0.778648 -0.017064 -0.017081 -0.347889 -0.355697 0.576291 -0.312247 -0.187941 -0.067057 0.00000 5.98630186e-02 5.56012591e-01 9.77501951e-05 1.82189120e+02 1.02526635e+00 1.52423620e+02 -1.25189151e-03 2.24168148e-03 7.66000932e+01 -12.0937 -7.6246 -7.2709 -0.0027 -0.0023 0.0008 54.7805 57.8728 80.6948 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.7736 57.8184 80.6818 132.5651 151.7965 188.6620 197.0728 203.5932 206.9676 218.5863 222.6633 253.6069 268.9664 290.2055 311.0582 374.1811 405.9752 416.8080 466.6782 523.0597 534.8709 622.1063 622.6857 697.9053 750.4617 765.6623 873.1022 878.5119 923.6850 929.7273 960.1357 1008.2143 1046.3769 1056.0957 1080.6540 1117.7741 1165.0786 1223.0173 1237.5376 1296.3937 1320.5816 1350.7637 1377.6180 1380.4126 1396.3477 1401.0158 1428.7182 1459.6552 1466.4503 1466.9065 1476.2712 1479.9839 1492.9180 1536.9062 1594.9006 2988.5803 2990.4012 2990.6399 3038.9761 3071.5643 3077.9762 3081.4494 3102.6276 3104.5183 3110.7207 3165.4570 5.1323 3.2380 5.8314 1.0961 2.6838 2.2419 1.2864 8.0176 1.6727 2.7192 14.1681 2.6975 3.3878 6.8406 24.3929 7.8560 4.8487 2.8819 4.2562 5.1624 4.6212 4.1825 5.6108 4.5922 6.5988 8.4526 1.3522 3.3885 1.1825 4.0300 1.4204 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