Gaussian 09 GINC-KIMIK2132 CBGUSER 000040485 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 427.75239999999985 0 1 AuxInfo=1/0/N:14,19,10,20,9,13,18,11,12,16,15,17,8,3,7,1,2,5,4,6/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s1s9;s2s9;s3s10;s10;s4s12;s5s11;s6s15s16;s7s13;s14;s8s18s19;s14;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25379.inp" -scrdir="/scratch/" chk=000040485.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000040485 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 6 7 8 9 9 9 10 10 11 12 13 14 14 15 16 18 19 19 11 12 13 15 16 17 18 20 10 11 12 13 14 16 15 18 19 21 17 17 20 20 22 1.7438 1.7439 1.7413 1.7435 1.7435 1.7438 1.7401 1.7308 1.4518 1.3977 1.3978 1.395 1.3949 1.3948 1.3949 1.395 1.3948 1.0877 1.3949 1.3949 1.3949 1.3948 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 9 9 13 1 1 9 2 2 9 3 3 10 10 10 19 4 4 12 5 5 11 6 6 15 7 7 13 14 14 20 8 8 18 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 11 12 12 13 14 14 9 16 16 9 15 15 10 18 18 19 21 21 12 17 17 11 17 17 15 16 16 13 20 20 20 22 22 18 19 19 120.2087 120.2017 119.5896 122.2997 117.7015 119.9988 119.3755 120.4196 120.2049 119.3708 120.4237 120.2055 119.3326 120.6734 119.994 120.0041 121.1236 118.8723 119.9123 120.0877 120.0 119.9112 120.0802 120.0085 120.0024 120.0061 119.9915 120.4009 119.6048 119.9943 119.9987 118.9697 121.0316 122.7252 117.2647 120.0101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 12 10 10 12 12 10 10 11 11 9 9 14 14 9 9 13 13 1 1 9 9 2 2 9 9 3 3 10 10 10 10 21 21 4 4 12 12 5 5 11 11 7 7 13 13 14 14 22 22 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 13 14 13 14 1 16 1 16 2 15 2 15 3 18 3 18 19 21 19 21 5 17 5 17 4 17 4 17 7 20 7 20 20 22 20 22 6 16 6 16 6 15 6 15 8 19 8 19 8 18 8 18 -89.9948 89.9996 90.0209 -89.9847 -0.0562 -179.9766 179.9282 0.0078 0.0431 179.981 -179.9413 -0.0034 0.0341 179.9895 -179.9602 -0.0047 -179.9945 0.0057 0.0 -179.9998 0.116 -179.9323 -179.9643 -0.0127 -0.0501 179.9411 -179.9873 0.0039 -0.0841 179.9549 179.961 0.0 0.0095 179.9837 -179.9908 -0.0166 -0.0711 179.9824 179.9378 -0.0088 0.0182 179.9647 -179.9334 0.0132 0.0676 -179.9518 -179.9711 0.0095 179.9674 -0.0142 -0.0062 -179.9879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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 22 22 22 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= 12246 NPrTT= 57034 LenC2= 9390 LenP2D= 27535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.77D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01404 0.01894 0.01918 0.02125 0.02136 0.02144 0.02149 0.02155 0.02155 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.15288 0.16000 0.17198 0.22553 0.24592 0.24997 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25003 0.25166 0.25937 0.27461 0.31092 0.31099 0.31126 0.31217 0.31262 0.31854 0.32316 0.35081 0.35144 0.38009 0.42470 0.42606 0.42612 0.42637 0.46085 0.46320 0.46421 0.46468 0.46473 0.46491 0.46761 0.50459 RFO step: Lambda=-3.65591356D-06. 1 2 3 0.00122125 0.00000114 0.00000000 0.00000063 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 3.40716 3.40716 3.41395 3.39598 3.39598 3.39423 3.40117 3.41214 2.83108 2.67707 2.67708 2.67559 2.67392 2.67150 2.67149 2.67515 2.65976 2.06732 2.67453 2.67452 2.67318 2.66229 2.06573 2.11346 2.11347 2.05615 2.11925 2.09350 2.07043 2.07089 2.09004 2.12223 2.07090 2.09003 2.12223 2.07495 2.09364 2.11460 2.11177 2.08113 2.09028 2.10202 2.09509 2.08608 2.10203 2.09508 2.08607 2.09479 2.09479 2.09361 2.10480 2.10296 2.07543 2.08756 2.10897 2.08666 2.10768 2.06893 2.10658 -1.57864 1.56293 1.57888 -1.56273 0.02095 -3.12729 -3.13607 -0.00112 -0.02096 3.12731 3.13605 0.00114 0.00000 3.14154 -3.14157 -0.00003 3.14159 0.00003 -0.00002 -3.14158 -0.00654 3.13562 -3.14141 0.00075 0.00657 -3.13562 3.14141 -0.00078 0.00001 -3.14159 -3.14152 0.00006 0.00004 -3.14158 -3.14158 -0.00001 0.00049 3.14136 -3.14050 0.00037 -0.00050 -3.14138 3.14052 -0.00035 -0.00003 3.14155 3.14156 -0.00004 3.14157 -0.00001 0.00000 -3.14158 0.00013 0.00013 0.00009 -0.00033 -0.00033 -0.00022 -0.00059 0.00033 -0.00051 0.00006 0.00006 0.00001 -0.00002 -0.00031 -0.00031 -0.00032 0.00005 -0.00003 0.00003 0.00003 -0.00013 -0.00012 -0.00006 0.00011 0.00011 -0.00022 0.00013 -0.00009 -0.00004 -0.00004 -0.00012 0.00016 -0.00004 -0.00012 0.00016 0.00003 -0.00021 0.00017 -0.00007 0.00006 0.00001 -0.00007 0.00011 -0.00004 -0.00007 0.00011 -0.00004 0.00000 0.00001 -0.00001 -0.00003 0.00022 -0.00019 -0.00011 0.00002 0.00009 0.00008 -0.00031 0.00023 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00078 0.00078 0.00087 0.00029 0.00029 0.00038 0.00027 0.00101 -0.00036 -0.00018 -0.00018 -0.00013 -0.00011 -0.00028 -0.00028 -0.00022 -0.00004 -0.00002 -0.00021 -0.00021 -0.00029 -0.00019 -0.00010 0.00021 0.00021 -0.00043 -0.00020 0.00022 -0.00002 -0.00031 -0.00001 0.00032 -0.00030 -0.00001 0.00032 -0.00030 0.00007 0.00023 -0.00004 -0.00019 0.00023 0.00016 -0.00006 -0.00010 0.00016 -0.00006 -0.00010 0.00000 0.00000 0.00000 0.00029 0.00013 -0.00042 -0.00025 0.00034 -0.00009 -0.00026 -0.00024 0.00049 -0.00001 -0.00001 0.00001 0.00001 -0.00006 0.00007 -0.00008 0.00006 0.00007 -0.00006 0.00008 -0.00004 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00005 0.00011 -0.00009 -0.00003 -0.00005 -0.00013 0.00008 0.00000 0.00000 0.00000 0.00003 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00004 0.00005 0.00004 0.00003 0.00004 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00026 0.00027 0.00009 -0.00114 -0.00114 -0.00079 -0.00199 0.00082 -0.00116 0.00027 0.00027 0.00012 0.00008 -0.00055 -0.00054 -0.00063 0.00020 -0.00007 0.00021 0.00022 -0.00013 -0.00016 -0.00012 0.00042 0.00041 -0.00081 0.00061 -0.00044 -0.00017 -0.00002 -0.00057 0.00059 -0.00004 -0.00055 0.00058 0.00033 -0.00095 0.00062 -0.00014 0.00031 -0.00017 -0.00035 0.00051 -0.00015 -0.00037 0.00052 -0.00015 0.00002 0.00003 -0.00005 -0.00023 0.00097 -0.00074 -0.00033 -0.00012 0.00045 0.00041 -0.00118 0.00077 0.00038 0.00040 -0.00044 -0.00041 -0.00102 -0.00172 -0.00023 -0.00092 0.00103 0.00168 0.00023 0.00089 -0.00005 0.00008 -0.00008 0.00005 0.00000 -0.00003 0.00003 -0.00001 0.00024 -0.00036 0.00094 0.00035 -0.00028 0.00039 -0.00094 -0.00027 0.00004 0.00004 -0.00008 -0.00009 -0.00007 -0.00002 -0.00003 0.00002 0.00010 0.00033 -0.00056 -0.00033 -0.00007 -0.00030 0.00052 0.00030 0.00002 0.00005 0.00003 0.00006 0.00005 0.00002 0.00000 -0.00003 0.00105 0.00105 0.00096 -0.00085 -0.00085 -0.00041 -0.00172 0.00184 -0.00152 0.00009 0.00009 -0.00001 -0.00004 -0.00083 -0.00082 -0.00086 0.00015 -0.00010 0.00001 0.00001 -0.00042 -0.00035 -0.00022 0.00063 0.00062 -0.00124 0.00041 -0.00023 -0.00018 -0.00033 -0.00057 0.00090 -0.00034 -0.00056 0.00090 0.00003 -0.00088 0.00085 -0.00019 0.00012 0.00006 -0.00019 0.00045 -0.00026 -0.00020 0.00046 -0.00026 0.00002 0.00003 -0.00005 0.00006 0.00110 -0.00116 -0.00058 0.00022 0.00037 0.00016 -0.00142 0.00126 0.00037 0.00039 -0.00043 -0.00040 -0.00109 -0.00165 -0.00030 -0.00086 0.00110 0.00163 0.00032 0.00084 -0.00004 0.00006 -0.00007 0.00003 0.00000 -0.00003 0.00002 -0.00001 0.00029 -0.00025 0.00085 0.00032 -0.00033 0.00025 -0.00086 -0.00028 0.00004 0.00004 -0.00006 -0.00006 -0.00005 -0.00001 -0.00002 0.00002 0.00007 0.00029 -0.00051 -0.00029 -0.00004 -0.00026 0.00049 0.00027 0.00001 0.00003 0.00001 0.00003 0.00004 0.00002 0.00001 -0.00002 3.40821 3.40821 3.41491 3.39514 3.39514 3.39382 3.39945 3.41397 2.82956 2.67717 2.67716 2.67559 2.67389 2.67067 2.67067 2.67429 2.65991 2.06722 2.67453 2.67454 2.67275 2.66194 2.06552 2.11409 2.11409 2.05492 2.11966 2.09327 2.07025 2.07056 2.08947 2.12313 2.07056 2.08947 2.12313 2.07498 2.09276 2.11545 2.11159 2.08126 2.09034 2.10184 2.09553 2.08582 2.10183 2.09554 2.08582 2.09481 2.09482 2.09355 2.10486 2.10406 2.07427 2.08698 2.10918 2.08703 2.10784 2.06751 2.10784 -1.57827 1.56332 1.57845 -1.56313 0.01986 -3.12894 -3.13637 -0.00199 -0.01986 3.12894 3.13637 0.00198 -0.00004 -3.14159 3.14155 0.00000 3.14159 0.00000 0.00000 3.14159 -0.00625 3.13538 -3.14056 0.00107 0.00624 -3.13537 3.14055 -0.00106 0.00006 -3.14154 -3.14158 0.00000 -0.00001 -3.14159 3.14159 0.00001 0.00056 -3.14154 -3.14102 0.00008 -0.00054 3.14155 3.14101 -0.00008 -0.00003 3.14158 3.14157 -0.00001 -3.14157 0.00001 0.00001 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000587 0.000132 0.005892 0.001221 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.661152e-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 1 2 3 4 5 6 7 8 9 9 9 10 10 11 12 13 14 14 15 16 18 19 19 11 12 13 15 16 17 18 20 10 11 12 13 14 16 15 18 19 21 17 17 20 20 22 1.803 1.803 1.8066 1.7971 1.7971 1.7962 1.7998 1.8056 1.4981 1.4166 1.4166 1.4159 1.415 1.4137 1.4137 1.4156 1.4075 1.094 1.4153 1.4153 1.4146 1.4088 1.0931 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 10 10 11 9 9 13 1 1 9 2 2 9 3 3 10 10 10 19 4 4 12 5 5 11 6 6 15 7 7 13 14 14 20 8 8 18 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 11 12 12 13 14 14 9 16 16 9 15 15 10 18 18 19 21 21 12 17 17 11 17 17 15 16 16 13 20 20 20 22 22 18 19 19 121.0925 121.0927 117.8088 121.4243 119.9486 118.6271 118.6534 119.7507 121.5948 118.654 119.75 121.5949 118.8857 119.9568 121.1575 120.9957 119.24 119.7643 120.4371 120.0395 119.5233 120.4376 120.0392 119.5233 120.0228 120.0224 119.9547 120.5961 120.4906 118.9133 119.6084 120.8348 119.5568 120.7611 118.5408 120.698 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 11 11 12 12 10 10 12 12 10 10 11 11 9 9 14 14 9 9 13 13 1 1 9 9 2 2 9 9 3 3 10 10 10 10 21 21 4 4 12 12 5 5 11 11 7 7 13 13 14 14 22 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 13 14 13 14 1 16 1 16 2 15 2 15 3 18 3 18 19 21 19 21 5 17 5 17 4 17 4 17 7 20 7 20 20 22 20 22 6 16 6 16 6 15 6 15 8 19 8 19 8 18 8 -90.4497 89.5492 90.4631 -89.5381 1.2001 -179.1807 -179.6836 -0.0643 -1.2011 179.1817 179.6825 0.0653 0.0001 -180.003 180.0013 -0.0019 180.0 0.0017 -0.0011 180.0006 -0.3746 179.658 -179.9898 0.0428 0.3766 -179.6579 179.9897 -0.0448 0.0007 -179.9996 -179.9961 0.0036 0.0023 -179.999 180.0006 -0.0007 0.028 -180.0132 -179.9377 0.0212 -0.0289 180.0123 179.9386 -0.0202 -0.0019 179.9973 179.9984 -0.0023 -180.0013 -0.0006 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 0 427.75239999999985 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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 H 1S 2S 22 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|22 H 1S|2S 0.74384 1.22400 0.97498 1.00901 1.09604 0.92187 1.79839 1.78745 1.80214 0.22707 0.22802 0.22719 0.87507 0.73502 0.91732 0.80455 0.61118 0.93691 0.74384 1.22400 0.97498 1.00901 1.09604 0.92187 1.79839 1.78745 1.80214 0.22707 0.22802 0.22719 0.87507 0.73500 0.91733 0.80454 0.61117 0.93694 0.74383 1.22401 0.97490 1.00911 1.09425 0.92345 1.80017 1.80220 1.78576 0.22696 0.22720 0.22816 0.89723 0.91789 0.71322 0.84959 0.93901 0.58439 0.74384 1.22400 0.97493 1.00924 1.09659 0.91564 1.79880 1.78693 1.80223 0.22706 0.22816 0.22740 0.88016 0.72750 0.91644 0.81000 0.60182 0.94675 0.74384 1.22400 0.97493 1.00924 1.09658 0.91564 1.79880 1.78692 1.80223 0.22706 0.22816 0.22740 0.88021 0.72747 0.91643 0.81006 0.60175 0.94672 0.74384 1.22400 0.97495 1.00926 1.09748 0.91295 1.78116 1.80458 1.80214 0.22871 0.22650 0.22740 0.65304 0.95494 0.91538 0.49731 0.90855 0.94372 0.74383 1.22401 0.97483 1.00934 1.09504 0.91648 1.79607 1.80224 1.78982 0.22734 0.22742 0.22788 0.84467 0.91629 0.76466 0.77036 0.94915 0.65771 0.74383 1.22402 0.97466 1.00957 1.09322 0.91780 1.78282 1.80227 1.80331 0.22838 0.22746 0.22672 0.67618 0.91633 0.93723 0.51746 0.95214 0.91565 1.17423 0.81373 0.75113 0.31710 0.92581 0.90307 0.81982 -0.13092 -0.46554 0.21299 1.17423 0.81377 0.74958 0.36314 0.90727 0.82091 0.92341 -0.16675 0.24143 -0.24679 1.17431 0.81378 0.73416 0.71441 0.90188 0.84279 0.86020 0.07264 0.03301 0.24793 1.17431 0.81378 0.73416 0.71449 0.90183 0.84272 0.86018 0.07279 0.03298 0.24795 1.17432 0.81375 0.73539 0.71807 0.91845 0.85779 0.82817 -0.00833 0.24050 0.02783 1.17435 0.81396 0.75504 0.52493 0.93132 0.76657 0.93364 0.09274 0.21855 0.12406 1.17429 0.81387 0.73447 0.64657 0.90579 0.83587 0.87064 -0.04330 -0.06900 0.23435 1.17429 0.81387 0.73447 0.64652 0.90585 0.83586 0.87067 -0.04346 -0.06898 0.23431 1.17429 0.81388 0.73260 0.68792 0.80623 0.93633 0.86772 -0.04823 -0.06704 0.23153 1.17430 0.81385 0.73597 0.65133 0.89205 0.86948 0.85100 -0.07073 0.23616 -0.09781 1.17434 0.81403 0.75344 0.50706 0.92314 0.77495 0.93695 -0.00300 0.21910 0.11570 1.17433 0.81389 0.74280 0.66170 0.81048 0.84895 0.94701 -0.04395 0.24122 -0.01846 0.51569 0.21928 0.51357 0.21852 -0.1142 0.0009 -2.1230 2.1261 -174.1102 -170.2471 -162.8010 0.0017 -4.2399 -0.0036 -5.0574 -1.1943 6.2518 0.0017 -4.2399 -0.0036 21.2000 0.0407 -76.3147 14.1019 0.0210 -29.3026 23.7200 0.0205 -18.0915 0.0057 -9744.4338 -2484.2794 -1191.2276 0.0529 -131.3166 0.0574 -0.0196 -134.3722 -0.0877 -2034.7130 -1793.7370 -648.9583 -0.0195 -32.3945 0.0541 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 427.75239999999985 AuxInfo=1/0/N:14,19,10,20,9,13,18,11,12,16,15,17,8,3,7,1,2,5,4,6/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s1s9;s2s9;s3s10;s10;s4s12;s5s11;s6s15s16;s7s13;s14;s8s18s19;s14;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.541094 0.000000 4.084733 4.085175 0.000000 6.418653 3.218807 5.906809 0.000000 3.218842 6.418654 5.906517 5.565378 0.000000 5.564931 5.564924 6.628579 3.213605 3.213584 0.000000 5.874071 5.874544 3.233861 8.574596 8.574293 9.641796 0.000000 6.571660 6.571750 5.593791 9.589298 9.589264 10.783797 3.251314 0.000000 2.776182 2.776191 3.084609 4.122862 4.122868 4.649577 5.336325 6.135423 0.000000 3.069639 3.069660 2.782026 5.325111 5.325119 6.147626 4.124573 4.637579 1.498142 0.000000 1.802990 4.085882 3.679327 4.615690 2.793219 4.101428 6.101597 6.973083 1.416646 2.538376 0.000000 4.085876 1.802991 3.679546 2.793210 4.615690 4.101429 6.101796 6.973113 1.416647 2.538380 2.426169 0.000000 3.653906 3.654134 1.806587 6.095760 6.095643 7.001261 2.799468 4.113880 2.541836 1.415863 3.429717 3.429821 0.000000 3.649630 3.649482 4.095614 6.056222 6.056334 6.952289 4.626212 4.086334 2.522527 1.414980 3.401798 3.401716 2.434449 0.000000 4.621589 2.789066 4.639474 1.797076 4.107207 2.788023 7.372816 8.370201 2.470605 3.843920 2.818618 1.413693 4.714312 4.675321 0.000000 2.789078 4.621589 4.639314 4.107210 1.797077 2.788017 7.372661 8.370179 2.470607 3.843921 1.413697 2.818618 4.714244 4.675378 2.450808 0.000000 4.105770 4.105763 5.050872 2.789084 2.789078 1.796151 7.932433 8.987977 2.853426 4.351490 2.444075 2.444074 5.239374 5.195882 1.415299 1.415297 0.000000 4.601159 4.601425 2.796761 7.354595 7.354452 8.396394 1.799822 2.806080 3.844550 2.466319 4.706761 4.706870 1.415628 2.826391 6.051240 6.051161 6.621802 0.000000 4.590454 4.590341 4.624929 7.313409 7.313505 8.346563 4.112772 2.770534 3.822546 2.456496 4.677553 4.677493 2.818380 1.407482 6.011937 6.011982 6.578326 2.453699 0.000000 4.993036 4.993115 4.107262 7.879722 7.879697 8.979320 2.797155 1.805626 4.330286 2.832241 5.205100 5.205125 2.437506 2.434165 6.590178 6.590161 7.183304 1.414585 1.408823 0.000000 3.816960 3.816647 4.952485 5.850274 5.850500 6.636428 5.720191 4.939950 2.719047 2.170534 3.429949 3.429783 3.425385 1.093979 4.520365 4.520485 4.976172 3.920369 2.169462 3.425369 0.000000 5.328697 5.328494 5.718047 8.013045 8.013206 9.060606 4.964867 2.881661 4.701566 3.449650 5.490800 5.490702 3.911479 2.180182 6.776037 6.776114 7.334719 3.439042 1.093139 2.167740 2.510897 0.000000 0.3097652 0.1028079 0.0905087 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= 240 240 240 242 244 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 12246 NPrTT= 57034 LenC2= 9267 LenP2D= 27127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.35D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 240 240 240 240 240 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -4137.35041362765 -4137.32796795568 0.022445671971 -4137.44978126374 -0.121813308059 -4137.31803159193 0.131749671807 -4137.59372183141 -0.275690239479 -4137.60926504971 -0.015543218306 -4137.61224846845 -0.002983418741 -4137.61262418523 -0.000375716773 -4137.61264632883 -0.000022143604 -4137.61264760413 -0.000001275297 -4137.61315695555 -0.000509351425 -4137.61315766292 -0.000000707370 -4137.61315724755 0.000000415372 -4137.61315780411 -0.000000556562 -4137.61315780940 -0.000000005291 -4137.61315781003 -0.000000000628 -4137.61315780997 0.000000000058 -4137.61315781016 -0.000000000189 -4137.61315781001 0.000000000156 -4137.61315781 19 4.126552284720e+03 -1.525515208453e+04 4.267292265626e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645319. IVT= 237818 IEndB= 237818 NGot= 4160749568 MDV= 3510836670 LenX= 3510836670 LenY= 3510764405 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.49186259e-02 3.47791707e-04 -8.35268268e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 1 1 0.013818513 -0.023148596 -0.000620042 0.013788480 0.023135446 -0.000609080 -0.012173090 -0.000000209 0.027048753 -0.013906232 0.023144615 0.000985566 -0.013923971 -0.023181193 0.000962294 -0.025709475 -0.000004506 0.001826663 0.017869371 -0.000021436 0.024477614 0.036163099 0.000000210 -0.002164645 -0.006333179 0.000085506 0.005315158 0.004581831 0.000000429 -0.006877781 -0.006687999 0.012331547 -0.000224330 -0.006706321 -0.012387786 -0.000191004 0.003640952 -0.000039146 -0.013476962 0.006964181 0.000028610 -0.008709428 0.002871740 -0.000625803 -0.000318359 0.002766424 0.000637326 -0.000241569 0.004818409 0.000011050 -0.000158592 0.000730149 0.000050323 -0.002947309 -0.004137681 -0.000026992 -0.011373781 -0.018717464 0.000001046 -0.008592984 -0.004528259 0.000001378 -0.001523162 0.004810519 0.000008182 -0.002587021 0.036163099 0.011155960 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -4137.63227037260 -4137.63230319453 -0.000032821932 -4137.63229571069 0.000007483840 -4137.63230833637 -0.000012625680 -4137.63230865347 -0.000000317103 -4137.63230871334 -0.000000059867 -4137.63230871609 -0.000000002747 -4137.63230871684 -0.000000000749 -4137.63230871691 -0.000000000075 -4137.63230871698 -0.000000000073 -4137.63230871700 -0.000000000019 -4137.63230872 11 4.125086990168e+03 -1.513229637685e+04 4.206726907781e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645319. IVT= 237818 IEndB= 237818 NGot= 4160749568 MDV= 3510836670 LenX= 3510836670 LenY= 3510764405 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= 36046 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 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 -100.742655 -100.741274 -100.741274 -100.740525 -100.740525 -100.733272 -100.732153 -100.730579 -10.022294 -10.019143 -10.019114 -10.017779 -10.017777 -10.008377 -10.008075 -10.005305 -9.985441 -9.972406 -9.952823 -9.952437 -9.221448 -9.220080 -9.220066 -9.219371 -9.219358 -9.212134 -9.210953 -9.209481 -7.048072 -7.046684 -7.046684 -7.045738 -7.045737 -7.038357 -7.037465 -7.035717 -7.033343 -7.032307 -7.031940 -7.031939 -7.031353 -7.031351 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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 H 1S 2S 22 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|22 H 1S|2S 0.74385 1.22398 0.97517 1.00927 1.09761 0.92443 1.79807 1.78664 1.80231 0.22729 0.22837 0.22737 0.86841 0.72079 0.91725 0.82118 0.63117 0.94824 0.74385 1.22398 0.97517 1.00927 1.09761 0.92443 1.79807 1.78664 1.80231 0.22729 0.22837 0.22737 0.86844 0.72075 0.91726 0.82122 0.63112 0.94825 0.74385 1.22399 0.97511 1.00938 1.09577 0.92573 1.79980 1.80234 1.78495 0.22720 0.22740 0.22856 0.88992 0.91733 0.69846 0.86239 0.95135 0.60888 0.74386 1.22398 0.97516 1.00936 1.09920 0.91666 1.79841 1.78611 1.80244 0.22725 0.22846 0.22751 0.87316 0.71384 0.91753 0.82174 0.61827 0.95427 0.74386 1.22398 0.97516 1.00936 1.09920 0.91666 1.79841 1.78611 1.80244 0.22725 0.22846 0.22751 0.87318 0.71380 0.91755 0.82177 0.61823 0.95428 0.74386 1.22398 0.97516 1.00941 1.09974 0.91482 1.78018 1.80448 1.80227 0.22904 0.22663 0.22751 0.63697 0.95212 0.91547 0.51524 0.92101 0.95089 0.74385 1.22399 0.97510 1.00945 1.09797 0.91656 1.79591 1.80243 1.78868 0.22755 0.22755 0.22822 0.84011 0.91706 0.74670 0.78929 0.95770 0.66799 0.74385 1.22400 0.97491 1.00985 1.09475 0.92103 1.78133 1.80243 1.80344 0.22889 0.22766 0.22695 0.65188 0.91582 0.93600 0.54057 0.96463 0.93615 1.17431 0.81382 0.74884 0.37556 0.90621 0.88853 0.81489 -0.12656 -0.39918 0.22405 1.17431 0.81386 0.74775 0.41187 0.88413 0.81535 0.91025 -0.16125 0.24417 -0.24349 1.17442 0.81381 0.73374 0.74714 0.88517 0.81860 0.84785 0.02652 0.02684 0.24714 1.17442 0.81381 0.73374 0.74713 0.88518 0.81858 0.84786 0.02654 0.02684 0.24714 1.17444 0.81378 0.73572 0.74616 0.89959 0.84383 0.80161 -0.02833 0.24239 0.02234 1.17439 0.81400 0.75531 0.54374 0.92327 0.76165 0.92692 0.08797 0.22228 0.12593 1.17438 0.81392 0.73278 0.67253 0.88851 0.81551 0.86041 -0.05259 -0.05838 0.23672 1.17438 0.81392 0.73278 0.67253 0.88852 0.81549 0.86041 -0.05260 -0.05837 0.23672 1.17440 0.81392 0.73202 0.71693 0.78509 0.92035 0.85385 -0.03553 -0.08650 0.23419 1.17440 0.81391 0.73398 0.68406 0.87334 0.85692 0.83007 -0.06990 0.23905 -0.09066 1.17437 0.81408 0.75434 0.51565 0.91355 0.77346 0.93271 0.00326 0.22271 0.11327 1.17446 0.81393 0.74185 0.69025 0.77764 0.83585 0.93182 -0.03200 0.24237 -0.05257 0.51198 0.22761 0.50934 0.22315 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 Cl Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C H H 0.048612 0.048611 0.027600 0.062790 0.062790 0.071218 0.043878 0.015894 0.579527 0.403058 -0.321229 -0.321243 -0.251532 -0.335453 -0.083782 -0.083784 -0.108718 -0.045170 -0.217398 -0.123598 0.260413 0.267517 0.00000 -9.87629042e-02 3.46087890e-04 -9.32973161e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2510 0.0009 -2.3714 2.3846 -175.1358 -171.2694 -163.3493 0.0018 -4.7804 -0.0031 -5.2176 -1.3512 6.5689 0.0018 -4.7804 -0.0031 19.3305 0.0179 -82.6625 14.2321 0.0094 -31.6471 27.5067 0.0151 -19.7512 -0.0059 -10256.9918 -2583.9277 -1226.1481 -0.0251 -125.0461 -0.0377 -0.0819 -130.3473 -0.1658 -2134.5686 -1879.7305 -675.8411 -0.0570 -30.7189 0.0045 0 -4137.6323087 3.041E-9 2.725E-4 -3.879179,-1.0046087,4.8837877,0.0013561,-3.5541423,-0.0023382 C01 [X(C12H2Cl8)] -0.0987629 0.0003461 -0.9329732 @ 0.000044232 -0.000128255 -0.000014406 0.000046434 0.000127685 -0.000014802 0.000023652 0.000001113 0.000113250 0.000208947 -0.000260610 -0.000009992 0.000210624 0.000259751 -0.000010470 0.000216237 0.000000995 -0.000016864 -0.000407707 0.000000957 -0.000426646 0.000309609 0.000000109 -0.000147828 0.000894475 0.000001159 -0.000188017 -0.000521886 0.000000200 0.000249575 -0.000555697 0.000272474 0.000024896 -0.000553396 -0.000273102 0.000027485 0.000366501 -0.000004763 -0.000405585 -0.000155425 0.000003193 0.000008703 0.000067002 0.000405897 -0.000008265 0.000071083 -0.000406827 -0.000005476 -0.000159446 0.000000707 0.000006784 0.000348523 0.000001876 0.000634466 0.000402964 -0.000001562 -0.000126465 -0.000846673 -0.000000663 0.000254166 0.000043678 -0.000000493 0.000011629 -0.000053730 0.000000159 0.000043863 427.75239999999985 AuxInfo=1/0/N:14,19,10,20,9,13,18,11,12,16,15,17,8,3,7,1,2,5,4,6/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s1s9;s2s9;s3s10;s10;s4s12;s5s11;s6s15s16;s7s13;s14;s8s18s19;s14;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000040485 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H2Cl8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 427.75239999999985 0 1 AuxInfo=1/0/N:14,19,10,20,9,13,18,11,12,16,15,17,8,3,7,1,2,5,4,6/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s1s9;s2s9;s3s10;s10;s4s12;s5s11;s6s15s16;s7s13;s14;s8s18s19;s14;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25969.inp" -scrdir="/scratch/" chk=000040485-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000040485 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000926 0.000274 0.008994 0.002108 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.132299e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2662.8502008888 268 584 268 105 105 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 22 22 22 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 0 427.75239999999985 AuxInfo=1/0/N:14,19,10,20,9,13,18,11,12,16,15,17,8,3,7,1,2,5,4,6/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s1s9;s2s9;s3s10;s10;s4s12;s5s11;s6s15s16;s7s13;s14;s8s18s19;s14;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.541094 0.000000 4.084733 4.085175 0.000000 6.418653 3.218808 5.906809 0.000000 3.218842 6.418654 5.906517 5.565377 0.000000 5.564931 5.564923 6.628579 3.213604 3.213584 0.000000 5.874071 5.874545 3.233861 8.574597 8.574293 9.641797 0.000000 6.571659 6.571750 5.593791 9.589298 9.589264 10.783797 3.251314 0.000000 2.776182 2.776191 3.084609 4.122862 4.122868 4.649577 5.336326 6.135422 0.000000 3.069639 3.069660 2.782026 5.325112 5.325119 6.147626 4.124573 4.637578 1.498142 0.000000 1.802990 4.085881 3.679327 4.615689 2.793220 4.101428 6.101597 6.973082 1.416646 2.538376 0.000000 4.085875 1.802990 3.679546 2.793210 4.615690 4.101429 6.101796 6.973112 1.416647 2.538379 2.426168 0.000000 3.653905 3.654134 1.806587 6.095760 6.095642 7.001260 2.799468 4.113880 2.541836 1.415863 3.429717 3.429820 0.000000 3.649631 3.649482 4.095614 6.056222 6.056334 6.952289 4.626213 4.086334 2.522527 1.414980 3.401798 3.401716 2.434449 0.000000 4.621589 2.789066 4.639474 1.797076 4.107207 2.788023 7.372816 8.370200 2.470606 3.843920 2.818618 1.413693 4.714311 4.675321 0.000000 2.789079 4.621589 4.639314 4.107209 1.797076 2.788017 7.372662 8.370179 2.470608 3.843922 1.413698 2.818618 4.714244 4.675379 2.450809 0.000000 4.105771 4.105763 5.050873 2.789084 2.789078 1.796151 7.932434 8.987977 2.853426 4.351491 2.444076 2.444074 5.239374 5.195882 1.415299 1.415297 0.000000 4.601159 4.601424 2.796762 7.354595 7.354452 8.396393 1.799823 2.806080 3.844550 2.466318 4.706761 4.706869 1.415628 2.826390 6.051239 6.051161 6.621801 0.000000 4.590453 4.590341 4.624929 7.313409 7.313505 8.346563 4.112772 2.770534 3.822546 2.456496 4.677552 4.677493 2.818380 1.407482 6.011937 6.011983 6.578326 2.453699 0.000000 4.993036 4.993115 4.107262 7.879722 7.879697 8.979320 2.797155 1.805626 4.330286 2.832241 5.205100 5.205125 2.437506 2.434166 6.590178 6.590161 7.183305 1.414584 1.408824 0.000000 3.816960 3.816647 4.952485 5.850274 5.850499 6.636427 5.720191 4.939950 2.719047 2.170533 3.429948 3.429782 3.425384 1.093978 4.520365 4.520486 4.976172 3.920368 2.169461 3.425369 0.000000 5.328696 5.328493 5.718047 8.013044 8.013206 9.060606 4.964866 2.881661 4.701566 3.449650 5.490799 5.490701 3.911478 2.180181 6.776037 6.776114 7.334718 3.439041 1.093138 2.167740 2.510897 0.000000 C12H2Cl8 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 0 427.75239999999985 AuxInfo=1/0/N:14,19,10,20,9,13,18,11,12,16,15,17,8,3,7,1,2,5,4,6/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s1s9;s2s9;s3s10;s10;s4s12;s5s11;s6s15s16;s7s13;s14;s8s18s19;s14;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.3097653 0.1028079 0.0905087 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= 12246 NPrTT= 57034 LenC2= 9267 LenP2D= 27127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.35D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 240 240 240 240 240 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -4137.40979735943 -4137.38129977142 0.028497588008 -4137.45294342767 -0.071643656251 -4137.43367035562 0.019273072048 -4137.60650735191 -0.172836996289 -4137.62853249514 -0.022025143224 -4137.63127037994 -0.002737884808 -4137.63172908180 -0.000458701856 -4137.63175894689 -0.000029865090 -4137.63176059789 -0.000001651004 -4137.63229375120 -0.000533153308 -4137.63229440343 -0.000000652224 -4137.63229408256 0.000000320870 -4137.63229451497 -0.000000432414 -4137.63229451986 -0.000000004893 -4137.63229452094 -0.000000001079 -4137.63229452099 -0.000000000044 -4137.63229452097 0.000000000018 -4137.63229452110 -0.000000000136 -4137.63229452 19 4.125086989910e+03 -1.513229630726e+04 4.206726821938e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645743. IVT= 238242 IEndB= 238242 NGot= 4160749568 MDV= 3510836246 LenX= 3510836246 LenY= 3510763981 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= 36046 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 4160749076 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659414735. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.48D-14 1.45D-09 XBig12= 5.59D+02 1.01D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.48D-14 1.45D-09 XBig12= 7.58D+01 1.37D+00. 66 vectors produced by pass 2 Test12= 2.48D-14 1.45D-09 XBig12= 7.29D-01 2.03D-01. 66 vectors produced by pass 3 Test12= 2.48D-14 1.45D-09 XBig12= 2.86D-03 7.68D-03. 66 vectors produced by pass 4 Test12= 2.48D-14 1.45D-09 XBig12= 1.70D-06 2.33D-04. 35 vectors produced by pass 5 Test12= 2.48D-14 1.45D-09 XBig12= 4.59D-10 2.14D-06. 3 vectors produced by pass 6 Test12= 2.48D-14 1.45D-09 XBig12= 1.24D-13 3.24D-08. 3 vectors produced by pass 7 Test12= 2.48D-14 1.45D-09 XBig12= 6.11D-16 4.07D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 371 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.683 0.001 186.685 -12.500 -0.005 146.478 513.953 0.000 362.082 -24.474 -0.015 286.794 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1596S Sun May 7 04:08:55 2017 -100.74265 -100.74128 -100.74128 -100.74053 -100.74053 -100.73327 -100.73215 -100.73058 -10.02229 -10.01914 -10.01912 -10.01778 -10.01778 -10.00838 -10.00808 -10.00530 -9.98544 -9.97241 -9.95282 -9.95244 -9.22145 -9.22008 -9.22007 -9.21937 -9.21936 -9.21213 -9.21095 -9.20948 -7.04807 -7.04669 -7.04669 -7.04574 -7.04574 -7.03836 -7.03746 -7.03572 -7.03334 -7.03231 -7.03194 -7.03194 -7.03135 -7.03135 -7.03097 -7.03097 -7.03041 -7.03041 -7.02413 -7.02333 -7.02286 -7.02192 -7.02144 -7.02070 -0.89298 -0.86953 -0.84870 -0.84105 -0.82083 -0.80763 -0.80340 -0.79614 -0.78202 -0.77553 -0.73010 -0.69944 -0.69018 -0.68377 -0.60903 -0.58586 -0.58256 -0.56625 -0.51264 -0.50502 -0.48321 -0.47761 -0.44958 -0.44037 -0.43290 -0.42798 -0.42514 -0.42165 -0.40649 -0.40394 -0.39211 -0.37272 -0.37230 -0.36798 -0.35098 -0.34013 -0.32322 -0.31958 -0.31875 -0.31789 -0.31368 -0.30770 -0.30409 -0.29964 -0.29742 -0.29320 -0.29147 -0.27749 -0.27659 -0.25364 -0.24881 -0.24665 -0.24597 -0.10812 -0.09627 -0.09248 -0.08504 -0.08080 -0.07991 -0.05369 -0.03669 -0.01612 -0.00791 -0.00098 0.01174 0.03989 0.05337 0.09268 0.11660 0.14141 0.16444 0.17222 0.17494 0.18738 0.20384 0.20502 0.22431 0.23498 0.24165 0.24642 0.27115 0.29137 0.29302 0.30404 0.30889 0.31565 0.32034 0.32214 0.33155 0.33424 0.34156 0.34571 0.34973 0.35145 0.35530 0.36964 0.37582 0.38531 0.38573 0.39246 0.39587 0.40264 0.43619 0.44247 0.44454 0.47010 0.47609 0.47671 0.47850 0.48638 0.49923 0.51438 0.53005 0.54791 0.55261 0.57479 0.58534 0.59673 0.60308 0.62323 0.62918 0.63371 0.64293 0.64956 0.65124 0.66091 0.67584 0.68588 0.69838 0.70274 0.70353 0.71415 0.72872 0.73316 0.73576 0.75113 0.76073 0.77121 0.78177 0.79650 0.81193 0.85979 0.86481 0.89438 0.89482 0.90877 0.92019 0.93302 0.95215 0.95941 0.98917 0.99941 1.01044 1.02689 1.12476 1.13308 1.14663 1.16280 1.18568 1.19939 1.22220 1.23852 1.29184 1.40341 5.80292 5.81272 5.82340 5.83014 5.83397 5.84036 5.84295 5.85929 5.85999 5.86284 5.86416 5.86687 5.87655 5.88036 5.88074 5.88569 5.88898 5.89008 5.89588 5.89844 5.90346 5.94484 5.97423 5.98555 8.61722 8.68736 8.78446 8.83540 8.86427 8.91692 8.92989 8.94253 22.16641 22.36685 22.49830 22.51248 22.52404 22.55753 22.61694 22.61914 22.63427 22.64324 22.74866 22.75842 217.49953 217.57970 217.68868 217.74954 217.77675 217.83933 217.84564 217.85724 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 Cl Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C H H 0.048616 0.048615 0.027613 0.062795 0.062795 0.071215 0.043880 0.015866 0.579506 0.403011 -0.321215 -0.321230 -0.251544 -0.335398 -0.083793 -0.083795 -0.108725 -0.045179 -0.217431 -0.123529 0.260405 0.267523 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 Cl Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C 0.048616 0.048615 0.027613 0.062795 0.062795 0.071215 0.043880 0.015866 0.579506 0.403011 -0.321215 -0.321230 -0.251544 -0.074993 -0.083793 -0.083795 -0.108725 -0.045179 0.050092 -0.123529 0.00000 -1.24039674e-01 1.81903228e-04 -9.29901716e-01 3.00683312e+02 9.27475008e-04 1.86685010e+02 -1.24996118e+01 -4.99714842e-03 1.46478306e+02 -0.0024 0.0018 0.0030 2.8715 3.2562 6.5052 16.7620 31.5702 32.3162 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 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 16.7395 31.5697 32.3108 65.1759 74.8008 77.8065 96.1517 127.0975 145.1216 190.1428 197.9174 204.1551 204.3849 204.9311 216.6358 230.5102 239.3734 306.8571 326.5365 327.2415 330.5098 334.7290 341.4208 356.3400 449.1764 471.2424 499.8943 511.3951 538.8416 599.9693 617.6747 624.4867 641.0064 655.0845 731.1407 746.3918 756.4080 784.5779 815.9952 822.9610 866.3538 950.9414 1010.6354 1056.1815 1133.4628 1158.8979 1168.9867 1254.4739 1311.4610 1328.8559 1340.0518 1353.4796 1365.6565 1444.4455 1515.9964 1546.9796 1550.9810 1587.7308 3158.6451 3180.4532 16.7942 25.1032 25.9014 34.1896 29.0072 30.9657 26.0274 7.6817 20.7679 14.2981 26.6779 34.1689 30.9712 31.3072 34.2490 24.0327 7.4822 26.3557 12.4833 29.3303 28.8863 7.2531 11.6065 32.4567 8.0874 11.3741 11.4840 4.6308 8.0698 12.0741 11.0162 12.3450 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