Gaussian 09 GINC-KIMIK2070 CBGUSER 000023532 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 181.53279999999995 0 1 AuxInfo=1/0/N:12,8,11,6,10,7,9,1,5,2,3,4/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:18ClOO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;;s3s4;;s5;s6;s2s7s8;s1s6;s7s10;s6;s8;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25338.inp" -scrdir="/scratch/" chk=000023532.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000023532 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 2 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 5 6 6 6 7 7 8 8 10 11 12 12 12 10 9 18 5 5 7 8 10 12 9 11 9 13 11 14 15 16 17 1.7261 1.3634 0.9693 1.2536 1.2538 1.4221 1.3949 1.3949 1.4946 1.3949 1.3949 1.3948 1.0874 1.3948 1.088 1.095 1.0951 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 4 8 8 10 5 5 9 6 6 9 2 2 7 1 1 6 7 7 10 6 6 6 15 15 16 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 18 4 7 7 10 12 12 9 11 11 9 13 13 7 8 8 6 11 11 10 14 14 15 16 17 16 17 17 110.6561 122.2094 118.8951 118.8954 119.9967 118.3677 121.6357 120.736 119.2644 119.9996 120.0079 120.6433 119.3488 121.0748 118.9298 119.9954 121.2695 118.7311 119.9994 120.001 121.2824 118.7166 110.5742 110.5742 111.8912 109.4862 107.0952 107.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 3 3 4 4 10 10 12 12 8 8 12 12 8 8 8 10 10 10 5 5 11 11 5 5 9 9 6 6 13 13 1 1 6 6 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 9 9 9 9 11 11 11 11 9 9 9 9 11 11 11 11 7 8 9 11 9 11 9 13 9 13 1 11 1 11 15 16 17 15 16 17 2 8 2 8 10 14 10 14 2 7 2 7 7 14 7 14 23.5586 -156.4219 179.9645 -0.0024 -0.0533 179.9798 0.0095 -179.9987 -179.9729 0.0189 -179.9971 -0.0237 -0.0153 179.9581 119.251 -119.3177 -0.038 -60.7311 60.7002 179.9799 0.0482 -179.9715 -179.985 -0.0047 179.9577 -0.026 -0.0095 -179.9932 179.9854 0.0047 -0.0065 -179.9872 179.9978 -0.0181 0.0237 -179.9921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 108 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 18 18 18 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= 3916 NPrTT= 19970 LenC2= 3615 LenP2D= 12645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.14D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00837 0.01402 0.01611 0.01845 0.02006 0.02152 0.02157 0.02157 0.02157 0.02161 0.02180 0.06589 0.07190 0.07239 0.09279 0.15061 0.16000 0.16000 0.16008 0.16068 0.17754 0.20117 0.22393 0.23369 0.24955 0.25000 0.25005 0.25453 0.26068 0.29185 0.33314 0.34146 0.34223 0.34244 0.34956 0.35107 0.35538 0.39815 0.42672 0.44272 0.45583 0.46484 0.47435 0.49776 0.57472 0.71079 0.75632 0.79708 RFO step: Lambda=-4.31128399D-06. 1 2 0.00083838 0.00000088 0.00000077 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.44326 2.58969 1.93399 2.42428 2.50134 2.74341 2.66058 2.70531 2.85458 2.71167 2.68180 2.68048 2.06635 2.63158 2.06427 2.08896 2.08891 2.08090 1.87029 2.13014 2.09919 2.05386 2.04895 2.11062 2.12361 2.10545 2.06847 2.10927 2.13406 2.10079 2.04833 2.15841 2.06344 2.06134 2.07860 2.06447 2.14011 2.07264 2.07718 2.13336 1.93627 1.93644 1.94128 1.85617 1.89546 1.89555 -0.00301 3.13904 -3.14056 0.00300 -0.00022 -3.13984 0.00046 -3.14041 3.14130 0.00043 -3.14111 0.00081 0.00124 -3.14003 2.11139 -2.11255 -0.00046 -1.03099 1.02827 3.14035 0.00250 -3.13955 -3.14111 0.00003 3.14078 -0.00182 0.00117 -3.14144 3.14031 -0.00085 -0.00199 3.14004 3.14031 -0.00024 -0.00161 3.14103 -0.00032 0.00012 0.00050 0.00022 0.00138 -0.00003 -0.00008 0.00020 -0.00002 0.00055 -0.00024 -0.00009 0.00002 -0.00016 0.00017 0.00005 0.00004 0.00013 -0.00006 0.00000 -0.00011 0.00011 0.00009 -0.00002 -0.00007 0.00021 -0.00020 -0.00001 0.00004 -0.00001 -0.00003 0.00016 -0.00002 -0.00014 0.00007 0.00004 -0.00011 0.00014 -0.00004 -0.00010 -0.00001 -0.00005 -0.00006 0.00002 0.00004 0.00006 0.00004 0.00004 -0.00006 -0.00009 0.00004 0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00003 -0.00002 0.00000 0.00001 0.00001 0.00003 0.00003 0.00003 0.00000 0.00003 0.00000 -0.00034 -0.00017 0.00007 -0.00007 0.00018 -0.00006 0.00017 0.00008 0.00024 0.00028 0.00026 0.00008 -0.00001 0.00027 -0.00002 0.00004 0.00004 0.00005 -0.00052 -0.00007 0.00020 -0.00014 0.00011 -0.00009 -0.00001 0.00019 0.00012 -0.00031 -0.00003 -0.00003 0.00006 -0.00013 -0.00003 0.00016 0.00012 0.00007 -0.00020 0.00027 0.00004 -0.00031 0.00015 0.00011 0.00001 0.00010 -0.00019 -0.00018 0.00123 0.00103 0.00048 0.00038 -0.00020 -0.00030 -0.00015 0.00015 -0.00016 0.00015 0.00012 0.00010 0.00013 0.00011 -0.00018 0.00010 -0.00005 -0.00019 0.00009 -0.00005 -0.00044 -0.00024 -0.00033 -0.00013 0.00019 0.00008 0.00008 -0.00003 0.00036 0.00017 0.00006 -0.00013 -0.00009 0.00002 -0.00007 0.00005 -0.00101 0.00005 0.00149 0.00005 0.00218 -0.00073 -0.00021 0.00045 -0.00015 0.00108 -0.00047 -0.00018 0.00005 -0.00045 0.00049 0.00012 0.00011 0.00038 -0.00054 0.00010 0.00006 -0.00016 0.00038 -0.00010 -0.00028 0.00015 -0.00026 0.00011 0.00010 0.00001 -0.00011 0.00000 0.00049 -0.00048 0.00030 0.00019 -0.00049 0.00038 0.00004 -0.00042 -0.00008 -0.00034 -0.00035 0.00012 0.00030 0.00040 0.00084 0.00109 -0.00077 -0.00230 0.00044 -0.00109 -0.00050 -0.00102 0.00027 -0.00024 -0.00048 -0.00051 -0.00126 -0.00130 -0.00069 -0.00080 -0.00077 0.00012 0.00001 0.00005 -0.00119 -0.00144 0.00037 0.00012 0.00046 0.00153 -0.00108 0.00000 0.00045 0.00068 0.00095 0.00118 0.00126 0.00015 0.00129 0.00018 -0.00135 -0.00012 0.00157 -0.00001 0.00236 -0.00079 -0.00003 0.00053 0.00009 0.00136 -0.00020 -0.00009 0.00004 -0.00018 0.00047 0.00016 0.00015 0.00044 -0.00106 0.00003 0.00027 -0.00030 0.00048 -0.00019 -0.00029 0.00034 -0.00015 -0.00019 0.00007 -0.00002 -0.00004 -0.00013 0.00046 -0.00033 0.00042 0.00026 -0.00068 0.00065 0.00007 -0.00072 0.00006 -0.00023 -0.00034 0.00022 0.00010 0.00022 0.00208 0.00213 -0.00028 -0.00192 0.00024 -0.00139 -0.00066 -0.00087 0.00011 -0.00009 -0.00036 -0.00041 -0.00113 -0.00119 -0.00087 -0.00070 -0.00081 -0.00007 0.00010 -0.00001 -0.00163 -0.00168 0.00005 -0.00001 0.00064 0.00161 -0.00100 -0.00003 0.00080 0.00085 0.00101 0.00106 0.00117 0.00017 0.00122 0.00022 3.44191 2.58956 1.93555 2.42426 2.50371 2.74262 2.66055 2.70583 2.85466 2.71303 2.68160 2.68038 2.06639 2.63139 2.06474 2.08913 2.08906 2.08134 1.86923 2.13017 2.09945 2.05356 2.04943 2.11043 2.12332 2.10579 2.06832 2.10907 2.13413 2.10077 2.04829 2.15828 2.06389 2.06101 2.07902 2.06473 2.13943 2.07329 2.07725 2.13264 1.93633 1.93620 1.94094 1.85639 1.89556 1.89577 -0.00093 3.14117 -3.14084 0.00108 0.00002 -3.14124 -0.00020 -3.14128 3.14142 0.00034 -3.14146 0.00040 0.00011 -3.14122 2.11052 -2.11325 -0.00128 -1.03105 1.02837 3.14034 0.00087 -3.14123 -3.14106 0.00002 3.14143 -0.00021 0.00017 -3.14147 3.14111 0.00000 -0.00098 3.14109 3.14147 -0.00007 -0.00039 3.14125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001384 0.000194 0.003095 0.000838 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.430591e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 4 5 6 6 6 7 7 8 8 10 11 12 12 12 10 9 18 5 5 7 8 10 12 9 11 9 13 11 14 15 16 17 1.8221 1.3704 1.0234 1.2829 1.3237 1.4518 1.4079 1.4316 1.5106 1.435 1.4191 1.4184 1.0935 1.3926 1.0924 1.1054 1.1054 1.1012 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0014|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 3 3 4 8 8 10 5 5 9 6 6 9 2 2 7 1 1 6 7 7 10 6 6 6 15 15 16 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 18 4 7 7 10 12 12 9 11 11 9 13 13 7 8 8 6 11 11 10 14 14 15 16 17 16 17 17 107.1598 122.0479 120.2745 117.6775 117.396 120.9299 121.6741 120.6333 118.5146 120.852 122.2726 120.3667 117.3607 123.6678 118.2261 118.1061 119.0949 118.2856 122.6195 118.7538 119.0134 122.2328 110.94 110.9497 111.2274 106.3507 108.6016 108.6068 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 18 18 3 3 4 4 10 10 12 12 8 8 12 12 8 8 8 10 10 10 5 5 11 11 5 5 9 9 6 6 13 13 1 1 6 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 9 9 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 9 9 9 9 11 11 11 11 9 9 9 9 11 11 11 7 8 9 11 9 11 9 13 9 13 1 11 1 11 15 16 17 15 16 17 2 8 2 8 10 14 10 14 2 7 2 7 7 14 7 -0.1725 179.8536 -179.9409 0.172 -0.0128 -179.8999 0.0262 -179.9324 179.9834 0.0249 -179.9721 0.0466 0.071 -179.9103 120.9735 -121.0399 -0.0266 -59.0711 58.9155 179.9288 0.1433 -179.8828 -179.9723 0.0016 179.9536 -0.1044 0.0668 -179.9912 179.9264 -0.049 -0.1138 179.9108 179.9263 -0.0138 -0.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 181.53279999999995 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-0.22849 0.15814 -0.21835 -0.28893 -0.31640 0.41336 0.64947 0.31719 0.04009 -0.27964 0.01889 0.11277 0.16702 -0.29940 -0.14082 0.05004 -0.64079 0.19686 -0.25466 0.42694 -0.47820 0.40069 0.06994 -0.03449 -0.54942 0.00835 -0.65423 0.38091 0.39512 0.64019 -2.16791 1.81474 0.24020 0.74646 1.22827 0.50652 -0.19571 -0.86872 0.11735 -0.16405 -0.12852 0.36310 -0.19067 -0.27715 -0.24674 0.54849 0.20404 -0.00769 0.01229 -0.00043 -0.01906 -0.01062 0.00303 0.01550 0.01107 -0.01338 -0.03403 0.02434 -0.00113 0.00732 -0.00264 0.00501 -0.00365 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74382 1.22404 0.97452 1.00956 1.09073 0.91983 1.79388 1.79252 1.80236 0.22738 0.22753 0.22749 0.81768 0.80044 0.91710 0.73707 0.70652 0.95678 1.13220 0.85952 0.94516 0.87851 1.06828 1.18636 1.23888 0.21517 0.39082 0.47121 1.13268 0.85887 0.98653 0.92317 1.35481 0.91738 1.04681 0.42680 0.18352 0.35855 1.13260 0.85898 0.97538 0.93110 1.14449 1.12355 1.07892 0.32458 0.28975 0.38707 1.15950 0.83053 0.89566 0.58092 1.01756 0.96741 0.98984 0.17193 0.04077 0.30422 1.17439 0.81390 0.76521 0.32503 0.93525 0.91555 0.74085 -0.10645 -0.43940 0.18806 1.17416 0.81397 0.75942 0.30243 0.80998 0.94347 0.90780 -0.05684 -0.12814 0.23557 1.17429 0.81402 0.74979 0.55227 0.90316 0.95324 0.79992 0.15182 0.21232 0.23807 1.17438 0.81390 0.78059 0.25953 0.90512 0.86434 0.79835 0.03754 -0.00641 0.18085 1.17428 0.81389 0.73812 0.69973 0.88205 0.87762 0.86353 0.10926 -0.02006 0.26181 1.17432 0.81398 0.75289 0.53678 0.90948 0.96889 0.75905 0.03495 0.17669 0.19659 1.17414 0.81431 0.72437 0.71909 0.87889 0.94137 0.93984 0.13238 0.24913 0.22759 0.51165 0.20818 0.50560 0.18604 0.50847 0.23986 0.50822 0.23914 0.51423 0.24861 0.47083 0.15367 -3.9692 -1.5304 0.6743 4.3072 -80.9131 -79.0643 -75.1084 0.9484 1.7503 -1.3659 -2.5512 -0.7024 3.2535 0.9484 1.7503 -1.3659 17.7067 -34.0961 -0.5072 8.1226 -38.2819 3.5787 27.0479 -10.6713 2.3305 -3.4049 -2193.6402 -960.9273 -80.6447 75.3657 7.7735 103.7840 -3.6763 -0.7999 0.6392 -519.6746 -352.4368 -176.5134 -7.3162 6.1387 32.7573 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.53279999999995 AuxInfo=1/0/N:12,8,11,6,10,7,9,1,5,2,3,4/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:18ClOO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;;s3s4;;s5;s6;s2s7s8;s1s6;s7s10;s6;s8;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.016420 0.000000 5.322255 4.218445 0.000000 6.418691 2.557048 2.280331 0.000000 5.230327 2.936411 1.282872 1.323653 0.000000 2.811809 3.700378 5.057110 5.063142 4.298814 0.000000 4.092783 2.473341 2.373012 2.375879 1.451751 2.847214 0.000000 4.107537 2.393467 4.820113 4.214816 3.786006 1.407921 2.447214 0.000000 4.647022 1.370403 3.673537 2.798448 2.507911 2.475254 1.434952 1.418446 0.000000 1.822096 4.194394 4.171058 4.795023 3.737983 1.431587 2.419624 2.426222 2.824936 0.000000 2.768406 3.755653 2.779463 3.658189 2.467511 2.477501 1.419147 2.831150 2.482276 1.392572 0.000000 3.125853 4.931245 6.536619 6.544799 5.809345 1.510577 4.357786 2.539755 3.857352 2.569496 3.859725 0.000000 4.986596 2.579975 5.777564 4.853183 4.655653 2.175880 3.427546 1.093466 2.152517 3.430064 3.924377 2.759703 0.000000 2.919060 4.638352 2.432888 3.976922 2.661354 3.475849 2.170485 3.923350 3.462960 2.180645 1.092365 4.749199 5.016423 0.000000 3.015526 5.615159 6.914379 7.095946 6.287128 2.167346 4.863082 3.274305 4.506250 2.884234 4.206307 1.105431 3.534351 4.980850 0.000000 3.014555 5.616096 6.913110 7.094796 6.285928 2.167447 4.862570 3.274769 4.506509 2.883357 4.204975 1.105404 3.534817 4.979121 1.769714 0.000000 4.224140 4.886653 7.172880 6.847493 6.298617 2.167704 4.867792 2.639163 4.056663 3.481375 4.644630 1.101165 2.396474 5.621277 1.791960 1.791997 0.000000 6.424310 1.023421 3.637391 1.652694 2.388236 4.411296 2.477326 3.233110 1.937260 4.628389 3.888057 5.755988 3.573740 4.589027 6.400230 6.400214 5.818315 0.000000 1.3634615 0.5453084 0.3904716 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= 138 138 138 138 138 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3916 NPrTT= 19970 LenC2= 3601 LenP2D= 12531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.65D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1009.64107411581 -1009.46766730365 0.173406812164 -1009.81155876477 -0.343891461124 -1009.88688379914 -0.075325034369 -1009.94539920120 -0.058515402060 -1009.94416036342 0.001238837782 -1009.97108689124 -0.026926527818 -1009.97967011788 -0.008583226640 -1009.97977601034 -0.000105892461 -1009.97980429788 -0.000028287543 -1009.97980790210 -0.000003604217 -1009.97968045597 0.000127446132 -1009.97968005941 0.000000396559 -1009.97968048549 -0.000000426086 -1009.97968060946 -0.000000123965 -1009.97968069424 -0.000000084783 -1009.97968069608 -0.000000001838 -1009.97968069620 -0.000000000117 -1009.97968069620 0.000000000001 -1009.97968069618 0.000000000011 -1009.97968070 20 1.007291306902e+03 -3.932534795120e+03 1.138755361554e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 402653184 MDV= 353860734 LenX= 353860734 LenY= 353840693 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.56161798e+00 -6.02110134e-01 2.65272361e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.029762009 0.028639631 0.000069041 -0.029303506 -0.035959052 -0.001255175 0.008839944 0.046707264 -0.001744380 0.050669716 -0.045301188 0.004950250 -0.025646354 0.018542554 0.000410844 -0.016471106 -0.022689618 -0.001166797 -0.013336235 0.012387821 0.000971035 -0.000757927 -0.001373462 -0.002679281 0.010957085 -0.020849415 0.001349827 0.035800344 -0.006830451 -0.000069931 -0.011002711 0.016247315 0.000334223 -0.004610620 -0.005053643 0.000286836 0.000638999 -0.003199456 0.000290023 0.005514784 0.002100947 -0.000022330 -0.006264740 0.004750729 0.002631851 -0.006032367 0.004738798 -0.002575448 0.001495707 -0.004383910 -0.000011076 0.029270995 0.011525137 -0.001769512 0.050669716 0.017431469 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1010.00292471025 -1010.00300570150 -0.000080991253 -1010.00299802040 0.000007681099 -1010.00300793650 -0.000009916093 -1010.00303434991 -0.000026413412 -1010.00302302479 0.000011325124 -1010.00303417910 -0.000011154316 -1010.00303489151 -0.000000712412 -1010.00303491674 -0.000000025225 -1010.00303492508 -0.000000008342 -1010.00303492542 -0.000000000337 -1010.00303492545 -0.000000000027 -1010.00303492546 -0.000000000014 -1010.00303493 13 1.006311285979e+03 -3.897786134607e+03 1.122011507841e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 402653184 MDV= 353860734 LenX= 353860734 LenY= 353840693 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= 9870 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.726531 -18.820981 -18.820865 -18.816873 -14.231493 -10.020783 -9.996750 -9.994940 -9.972005 -9.958723 -9.944579 -9.921899 -9.205480 -7.031347 -7.017500 -7.017059 -1.127172 -1.009525 -0.967669 -0.848160 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-0.13456 -0.50852 -0.01826 -0.13087 0.37778 0.87263 0.00326 -0.42738 0.44808 0.10199 -0.14919 0.06029 -0.08050 -0.04512 -0.16619 -0.04178 -0.37972 0.54800 0.00000 -0.00140 -0.00092 -0.00085 -0.00453 -0.00020 -0.00740 -0.00367 -0.00097 0.00655 -0.00289 0.00844 -0.00286 -0.02838 0.01863 -0.00022 0.00001 -0.00003 0.00000 0.00070 0.00005 -0.00055 0.00035 0.00002 0.00003 0.00014 0.00102 0.00005 0.00028 -0.00012 0.00000 -0.00006 -0.00118 -0.00310 0.00504 0.00212 0.00042 0.00248 0.02437 -0.02169 0.00896 -0.00147 0.11955 -0.00919 -0.03878 -0.00041 -0.10095 0.02982 -0.02363 -0.00055 0.00000 0.03107 0.00034 0.01037 -0.04669 0.00020 0.04814 0.00003 -0.00035 -0.00003 -0.01950 0.00043 0.06115 -0.00018 -0.00037 -0.00019 -0.00035 -0.02095 0.00360 -0.66284 0.00962 -0.23295 -0.44632 -0.11150 0.70976 0.25493 -0.16478 0.00202 -0.28893 -0.33643 -1.37851 0.19354 -0.00058 0.30298 -0.40512 -0.01201 -0.29075 0.07877 0.00079 0.15923 -0.04857 -0.00136 0.10476 0.21448 0.42646 -0.00576 -0.40400 -0.29030 0.00303 0.46225 0.41727 0.00169 -0.20034 0.26515 0.00280 -0.00237 -0.25682 -0.05670 0.12739 0.43588 0.06629 0.10596 0.00692 -0.76002 -0.51472 0.00036 0.00330 -0.60122 -0.03801 -0.49270 -0.19719 -0.24834 -0.33412 -0.53207 0.26605 -0.18373 -2.03140 -3.00131 -0.00411 -1.62751 -0.86126 0.64940 -0.01113 -0.26930 0.41866 0.63081 -0.39149 -0.17284 0.17976 -0.08202 0.00004 0.01583 0.00640 -0.02285 -0.01550 0.00511 0.01317 -0.00405 0.02641 -0.03095 0.03661 0.00080 -0.01641 -0.02432 0.03556 -0.00445 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74384 1.22401 0.97478 1.00999 1.09088 0.92735 1.79272 1.79221 1.80245 0.22791 0.22798 0.22779 0.79744 0.79102 0.91450 0.75954 0.74574 0.97453 1.13231 0.85939 0.95101 0.89877 1.04910 1.15530 1.24963 0.21449 0.37182 0.49509 1.13276 0.85881 0.99306 0.93238 1.34444 0.89501 1.04643 0.42818 0.19025 0.36298 1.13272 0.85892 0.98080 0.94866 1.12079 1.07715 1.10029 0.34901 0.28465 0.41667 1.15964 0.83049 0.89132 0.64799 0.99367 0.94519 0.97382 0.17280 0.04034 0.31258 1.17447 0.81394 0.76552 0.36555 0.92814 0.89806 0.73122 -0.09863 -0.38444 0.19221 1.17426 0.81404 0.75666 0.35274 0.78898 0.92035 0.90080 -0.07255 -0.16990 0.24657 1.17432 0.81405 0.74947 0.56334 0.89134 0.94886 0.79638 0.13098 0.20073 0.24650 1.17445 0.81395 0.77896 0.29746 0.89948 0.85100 0.78247 0.05428 0.00937 0.18133 1.17443 0.81390 0.73737 0.73202 0.85415 0.84380 0.85184 0.06519 -0.03868 0.25898 1.17434 0.81402 0.75351 0.54890 0.90280 0.96279 0.76215 0.05461 0.16158 0.20248 1.17417 0.81433 0.72346 0.73020 0.86523 0.93979 0.93606 0.13136 0.24973 0.22715 0.50891 0.21563 0.50174 0.18915 0.50353 0.24171 0.50354 0.24172 0.51096 0.25440 0.44452 0.18240 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O O N C C C C C C C H H H H H H -0.024692 -0.376907 -0.184304 -0.269660 0.032147 0.613970 0.288042 -0.515992 0.157253 -0.293003 -0.337175 -0.791489 0.275462 0.309117 0.254760 0.254743 0.234643 0.373083 0.00000 -1.54066812e+00 -6.31942364e-01 -9.59674825e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9160 -1.6062 -0.0244 4.2327 -81.2454 -79.5567 -76.2260 1.8869 -0.1733 0.0575 -2.2360 -0.5473 2.7834 1.8869 -0.1733 0.0575 13.5708 -33.7711 -3.5062 9.7757 -40.7282 -1.5465 26.8036 -10.1703 -1.4384 -0.0319 -2282.6295 -1006.1796 -82.5717 83.7982 -15.4670 116.2256 8.8009 -12.9498 9.0881 -543.3417 -372.4501 -185.4788 2.3046 -5.0157 35.9561 0 -1010.0030349 6.521E-9 3.362E-4 -1.6624301,-0.4069245,2.0693546,1.402854,-0.1288493,0.0427244 C01 [X(C7H6Cl1N1O3)] -1.5406681 -0.6319424 -0.0095967 @ 0.000234528 -0.000221557 -0.000018910 -0.000422283 -0.000395080 -0.000084036 0.000007559 0.000226994 -0.000072686 0.001003375 -0.000955122 0.000001718 -0.001055152 0.000784988 0.000163808 0.000123746 -0.000297221 -0.000057368 -0.000021854 0.000648030 -0.000197763 -0.000000752 0.000150702 -0.000004717 -0.000193611 -0.000482774 0.000041821 -0.000194417 0.000636617 -0.000018065 0.000050390 -0.000527362 0.000131607 -0.000033749 0.000077936 0.000035517 0.000001821 -0.000020840 0.000045909 0.000016080 0.000176065 -0.000019372 -0.000007559 0.000038654 0.000034170 0.000012363 0.000053701 -0.000036496 0.000042679 -0.000134444 0.000006895 0.000436835 0.000240713 0.000047970 181.53279999999995 AuxInfo=1/0/N:12,8,11,6,10,7,9,1,5,2,3,4/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:18ClOO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;;s3s4;;s5;s6;s2s7s8;s1s6;s7s10;s6;s8;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000023532 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H6ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 181.53279999999995 0 1 AuxInfo=1/0/N:12,8,11,6,10,7,9,1,5,2,3,4/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:18ClOO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;;s3s4;;s5;s6;s2s7s8;s1s6;s7s10;s6;s8;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12460.inp" -scrdir="/scratch/" chk=000023532-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 000023532 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 2 0 0 0 0 0 0 0 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 (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| 0.001026 0.000320 0.005096 0.001535 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.847839e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 759.4602902538 140 324 140 48 48 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.53279999999995 AuxInfo=1/0/N:12,8,11,6,10,7,9,1,5,2,3,4/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:18ClOO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;;s3s4;;s5;s6;s2s7s8;s1s6;s7s10;s6;s8;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.016420 0.000000 5.322255 4.218445 0.000000 6.418692 2.557048 2.280331 0.000000 5.230328 2.936411 1.282871 1.323653 0.000000 2.811810 3.700378 5.057110 5.063142 4.298815 0.000000 4.092783 2.473340 2.373013 2.375879 1.451752 2.847214 0.000000 4.107538 2.393467 4.820112 4.214815 3.786006 1.407921 2.447213 0.000000 4.647023 1.370402 3.673537 2.798448 2.507912 2.475255 1.434952 1.418446 0.000000 1.822097 4.194394 4.171058 4.795023 3.737983 1.431587 2.419625 2.426223 2.824936 0.000000 2.768407 3.755653 2.779464 3.658189 2.467512 2.477501 1.419147 2.831150 2.482277 1.392571 0.000000 3.125853 4.931245 6.536618 6.544799 5.809345 1.510576 4.357785 2.539755 3.857352 2.569496 3.859724 0.000000 4.986597 2.579975 5.777564 4.853184 4.655654 2.175880 3.427546 1.093466 2.152517 3.430065 3.924377 2.759703 0.000000 2.919060 4.638352 2.432888 3.976922 2.661355 3.475849 2.170485 3.923351 3.462961 2.180644 1.092366 4.749198 5.016423 0.000000 3.015526 5.615159 6.914379 7.095946 6.287128 2.167346 4.863082 3.274306 4.506250 2.884234 4.206306 1.105431 3.534351 4.980850 0.000000 3.014555 5.616096 6.913110 7.094795 6.285928 2.167446 4.862569 3.274769 4.506509 2.883357 4.204974 1.105403 3.534817 4.979121 1.769714 0.000000 4.224141 4.886654 7.172881 6.847493 6.298618 2.167704 4.867792 2.639164 4.056664 3.481375 4.644630 1.101166 2.396474 5.621278 1.791960 1.791997 0.000000 6.424311 1.023421 3.637390 1.652694 2.388236 4.411296 2.477325 3.233109 1.937259 4.628389 3.888057 5.755988 3.573740 4.589027 6.400230 6.400214 5.818315 0.000000 C7H6ClNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.53279999999995 AuxInfo=1/0/N:12,8,11,6,10,7,9,1,5,2,3,4/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:18ClOO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;;s3s4;;s5;s6;s2s7s8;s1s6;s7s10;s6;s8;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;; 1.3634615 0.5453083 0.3904716 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= 3916 NPrTT= 19970 LenC2= 3601 LenP2D= 12531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.65D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1009.66219469349 -1009.72461774244 -0.062423048942 -1009.66145883326 0.063158909174 -1008.98036560637 0.681093226892 -1009.96839360453 -0.988027998164 -1009.95302848494 0.015365119595 -1009.98288660704 -0.029858122106 -1010.00201764148 -0.019131034438 -1010.00270905657 -0.000691415084 -1010.00289351109 -0.000184454528 -1010.00290090765 -0.000007396558 -1010.00290193573 -0.000001028076 -1010.00304280550 -0.000140869774 -1010.00304275716 0.000000048342 -1010.00304246654 0.000000290621 -1010.00304289975 -0.000000433208 -1010.00304300069 -0.000000100942 -1010.00304300210 -0.000000001409 -1010.00304300218 -0.000000000085 -1010.00304300220 -0.000000000018 -1010.00304300222 -0.000000000014 -1010.00304300 21 1.006311576587e+03 -3.897786935791e+03 1.122012025948e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194219. IVT= 79294 IEndB= 79294 NGot= 402653184 MDV= 353860506 LenX= 353860506 LenY= 353840465 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= 9870 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50120508. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 7.75D-15 1.75D-09 XBig12= 5.56D+02 1.46D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.75D-15 1.75D-09 XBig12= 3.93D+02 4.38D+00. 54 vectors produced by pass 2 Test12= 7.75D-15 1.75D-09 XBig12= 2.05D+00 1.73D-01. 54 vectors produced by pass 3 Test12= 7.75D-15 1.75D-09 XBig12= 3.83D-03 8.31D-03. 47 vectors produced by pass 4 Test12= 7.75D-15 1.75D-09 XBig12= 1.96D-06 2.43D-04. 14 vectors produced by pass 5 Test12= 7.75D-15 1.75D-09 XBig12= 1.73D-10 1.72D-06. 2 vectors produced by pass 6 Test12= 7.75D-15 1.75D-09 XBig12= 2.67D-14 2.84D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 279 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.349 -4.500 125.221 0.006 -0.002 44.055 361.186 -0.807 338.829 0.054 -0.011 64.744 (Enter /mnt/data/applications/G09/g09/l716.exe) PT532.700S 2017-04-27T22:46:55.000+02:00 -100.72651 -18.82098 -18.82086 -18.81687 -14.23149 -10.02078 -9.99675 -9.99492 -9.97199 -9.95872 -9.94457 -9.92189 -9.20546 -7.03133 -7.01748 -7.01704 -1.12717 -1.00952 -0.96767 -0.84815 -0.80253 -0.76870 -0.70751 -0.70103 -0.62565 -0.59344 -0.57958 -0.51392 -0.50268 -0.48831 -0.48341 -0.45239 -0.44148 -0.42964 -0.41392 -0.39020 -0.38562 -0.37350 -0.36093 -0.34780 -0.34082 -0.29772 -0.29205 -0.28636 -0.27666 -0.26935 -0.26269 -0.23185 -0.15568 -0.07245 -0.06088 -0.03994 0.03898 0.05811 0.06349 0.08476 0.10615 0.12303 0.13294 0.13630 0.15100 0.15267 0.16644 0.18059 0.19974 0.21904 0.22063 0.23281 0.24686 0.24789 0.28497 0.30602 0.30792 0.32517 0.33410 0.33539 0.34427 0.35347 0.36168 0.37298 0.37566 0.40580 0.41081 0.43022 0.45363 0.48407 0.49432 0.50862 0.51702 0.52431 0.54325 0.57330 0.58682 0.64465 0.64532 0.65921 0.67607 0.68144 0.68757 0.71131 0.71375 0.73505 0.79236 0.84444 0.86570 0.88003 0.90486 0.93346 0.95246 0.96682 0.99219 1.02543 1.04325 1.05950 1.07859 1.11516 1.12617 1.25567 1.26714 1.34990 1.37253 1.51685 1.68427 1.75638 5.85632 5.89114 5.90851 8.80836 22.21335 22.48071 22.55440 22.58918 22.61357 22.65417 22.73734 31.32646 41.42657 41.50349 41.53573 217.71319 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O O N C C C C C C C H H H H H H -0.024704 -0.376878 -0.184317 -0.269643 0.032194 0.614119 0.287940 -0.516048 0.157141 -0.292928 -0.337166 -0.791476 0.275462 0.309120 0.254739 0.254723 0.234640 0.373081 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O O N C C C C C C C -0.024704 -0.003796 -0.184317 -0.269643 0.032194 0.614119 0.287940 -0.240586 0.157141 -0.292928 -0.028046 -0.047374 0.00000 -1.41322043e+00 8.80733411e-01 1.79795628e-03 1.66349291e+02 -4.50047038e+00 1.25221011e+02 6.02376954e-03 -1.71675662e-03 4.40545648e+01 -11.5424 0.0014 0.0016 0.0017 3.2371 9.5099 73.1633 104.6395 131.6132 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 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 73.1613 104.6349 131.6111 143.7792 184.6173 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