Gaussian 09 GINC-KIMIK2124 CBGUSER 000040466 EM64L-G09RevD.01 7-May-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 207.55349999999993 0 1 AuxInfo=1/0/N:11,12,9,10,13,8,14,1,6,4,5,7,2,3/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2,13.1,14.1/rA:21ClO1O1N2NNNC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s3s5;s4;s8;s8;s9;s10;s1s11s12;s4s5s6;s9;s10;s11;s12;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20327.inp" -scrdir="/scratch/" chk=000040466.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 000040466 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 3 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 5 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 13 7 7 8 14 7 14 19 14 20 21 9 10 11 15 12 16 13 17 13 18 1.7209 1.2348 1.2355 1.3986 1.3126 1.3715 1.3961 1.0173 1.385 1.0139 1.0143 1.3947 1.395 1.395 1.0869 1.3949 1.0869 1.3948 1.087 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 14 14 14 20 2 2 3 4 4 9 8 8 11 8 8 12 9 9 13 10 10 13 1 1 11 4 4 5 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 19 19 20 21 21 3 5 5 9 10 10 11 15 15 12 16 16 13 17 17 13 18 18 11 12 12 5 6 6 119.612 123.3061 120.5667 116.1272 122.1919 121.2285 116.5796 125.976 119.7318 114.2922 119.9932 120.0025 120.0043 119.9973 120.5442 119.4585 119.9942 120.5357 119.4701 120.0022 119.1904 120.8074 120.0032 119.1954 120.8014 120.0038 119.9975 119.9987 125.2306 125.0516 109.7177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 8 8 14 14 19 19 7 7 19 19 20 20 21 21 4 4 10 10 4 4 9 9 8 8 15 15 8 8 16 16 9 9 17 17 10 10 18 18 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 8 8 14 14 7 7 7 7 14 14 14 14 14 14 14 14 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 9 10 5 6 2 3 2 3 4 6 4 6 4 5 4 5 11 15 11 15 12 16 12 16 13 17 13 17 13 18 13 18 1 12 1 12 1 11 1 11 90.0045 -89.9833 179.9981 -0.0152 179.994 0.0755 -0.028 -179.9465 -0.0062 -179.9947 -179.9851 0.0264 0.0361 -179.9754 179.9477 -0.0639 -179.9837 0.0303 0.0041 -179.9819 179.9928 -0.0398 0.005 179.9724 -0.0088 179.9967 179.9774 -0.0171 -0.0095 179.9982 -179.9772 0.0305 179.9995 0.0044 -0.0061 179.9988 -179.9904 0.0047 0.0018 179.997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 126 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 21 21 21 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= 5253 NPrTT= 26879 LenC2= 4646 LenP2D= 15840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.68D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01672 0.01710 0.01711 0.01743 0.01890 0.01890 0.02068 0.02097 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02159 0.02165 0.02847 0.11158 0.12603 0.15556 0.15994 0.15997 0.16000 0.16007 0.16059 0.19846 0.22000 0.23051 0.23421 0.24462 0.24937 0.24987 0.24999 0.25043 0.27285 0.29611 0.35038 0.35163 0.35169 0.35172 0.36062 0.42258 0.42413 0.44704 0.45210 0.45278 0.45703 0.46197 0.46482 0.46487 0.46633 0.48112 0.50562 0.55399 0.63274 0.74634 0.82518 RFO step: Lambda=-1.57154728D-06. 1 2 0.00036485 0.00000012 0.00001175 0.00001175 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.45144 2.44901 2.40072 2.68308 2.45341 2.69901 2.69180 1.93187 2.63904 1.92490 1.92156 2.69011 2.69011 2.66754 2.06862 2.66755 2.06862 2.66145 2.06714 2.66145 2.06714 2.12432 2.24062 1.91375 2.12881 2.04892 2.16690 2.06736 2.22155 1.96215 2.09948 2.10223 2.10226 2.07660 2.10530 2.08235 2.09524 2.10530 2.08236 2.09523 2.07853 2.10265 2.10199 2.07853 2.10265 2.10199 2.08056 2.08056 2.12203 2.13292 2.20638 1.94389 1.60625 -1.60571 3.14157 -0.00009 -3.14119 0.00017 0.00018 3.14154 -0.00017 3.14148 -3.14152 0.00013 0.00005 3.14159 3.14123 -0.00042 3.08208 -0.03351 0.00983 -3.10576 -3.08207 0.03351 -0.00983 3.10575 -0.00030 -3.13534 3.11510 -0.01995 0.00029 3.13536 -3.11510 0.01997 3.14070 -0.00962 -0.00743 3.12543 -3.14070 0.00963 0.00742 -3.12544 0.00001 0.00006 -0.00094 0.00007 0.00009 -0.00008 -0.00016 -0.00005 0.00023 -0.00007 0.00010 0.00012 0.00012 0.00013 0.00003 0.00013 0.00003 0.00011 0.00003 0.00011 0.00003 -0.00001 0.00001 0.00008 -0.00008 0.00005 0.00002 -0.00007 0.00024 -0.00009 -0.00015 0.00002 0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00004 -0.00011 0.00005 0.00006 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00099 0.00000 0.00028 -0.00046 -0.00024 -0.00016 0.00045 -0.00021 0.00016 0.00006 0.00006 0.00039 -0.00001 0.00038 -0.00001 0.00008 -0.00003 0.00008 -0.00003 -0.00001 -0.00016 0.00061 -0.00045 0.00086 -0.00036 -0.00050 0.00107 -0.00053 -0.00034 0.00004 0.00004 -0.00010 0.00008 -0.00009 0.00001 0.00008 -0.00009 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00003 -0.00012 -0.00030 0.00042 0.00019 -0.00017 0.00000 0.00001 -0.00016 0.00008 -0.00014 0.00010 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 0.00000 0.00003 0.00004 -0.00013 -0.00007 0.00023 0.00028 0.00013 0.00007 -0.00023 -0.00028 -0.00007 0.00005 -0.00014 -0.00001 0.00008 -0.00005 0.00014 0.00001 0.00024 -0.00008 0.00012 -0.00021 -0.00024 0.00008 -0.00012 0.00021 0.00008 0.00023 -0.00060 0.00011 -0.00006 0.00034 -0.00027 0.00001 0.00000 0.00003 0.00010 0.00018 0.00018 -0.00011 0.00010 -0.00011 0.00010 0.00013 0.00011 0.00013 0.00011 -0.00013 0.00026 0.00001 -0.00027 -0.00035 0.00034 0.00001 -0.00010 0.00019 -0.00009 0.00002 0.00002 -0.00004 0.00000 0.00010 -0.00010 0.00000 0.00010 -0.00010 0.00004 -0.00011 0.00007 0.00004 -0.00011 0.00007 0.00003 0.00003 -0.00005 -0.00014 0.00036 -0.00023 0.00001 0.00006 -0.00001 0.00000 -0.00007 -0.00005 -0.00003 -0.00002 -0.00003 -0.00003 -0.00006 -0.00007 -0.00002 -0.00001 0.00005 0.00006 -0.00013 -0.00005 -0.00018 -0.00010 0.00013 0.00005 0.00018 0.00010 0.00010 -0.00003 0.00003 -0.00011 -0.00010 0.00003 -0.00003 0.00011 -0.00030 -0.00003 -0.00017 0.00011 0.00031 0.00003 0.00017 -0.00011 0.00007 0.00010 -0.00158 0.00011 0.00022 -0.00012 -0.00051 -0.00015 0.00045 -0.00018 0.00027 0.00024 0.00024 0.00028 0.00009 0.00028 0.00009 0.00021 0.00008 0.00021 0.00008 -0.00014 0.00011 0.00062 -0.00072 0.00051 -0.00001 -0.00050 0.00091 -0.00041 -0.00049 0.00006 0.00007 -0.00015 0.00008 0.00001 -0.00009 0.00008 0.00001 -0.00009 0.00003 -0.00009 0.00006 0.00003 -0.00009 0.00006 0.00004 0.00004 -0.00008 -0.00026 0.00007 0.00019 0.00020 -0.00011 -0.00001 0.00001 -0.00023 0.00003 -0.00018 0.00008 -0.00003 -0.00005 -0.00009 -0.00011 -0.00002 -0.00001 0.00009 0.00010 -0.00026 -0.00012 0.00005 0.00019 0.00026 0.00012 -0.00005 -0.00019 0.00003 0.00002 -0.00011 -0.00012 -0.00003 -0.00002 0.00011 0.00012 -0.00006 -0.00011 -0.00005 -0.00010 0.00006 0.00011 0.00006 0.00010 3.45151 2.44911 2.39913 2.68319 2.45363 2.69889 2.69129 1.93172 2.63949 1.92472 1.92182 2.69035 2.69035 2.66782 2.06871 2.66782 2.06871 2.66166 2.06722 2.66166 2.06722 2.12418 2.24072 1.91437 2.12809 2.04943 2.16689 2.06686 2.22246 1.96173 2.09899 2.10229 2.10232 2.07645 2.10538 2.08236 2.09515 2.10538 2.08237 2.09513 2.07856 2.10256 2.10205 2.07856 2.10256 2.10205 2.08060 2.08060 2.12195 2.13266 2.20645 1.94408 1.60646 -1.60582 3.14156 -0.00009 -3.14142 0.00020 0.00000 -3.14156 -0.00020 3.14143 3.14157 0.00003 0.00003 3.14157 3.14132 -0.00032 3.08182 -0.03363 0.00988 -3.10557 -3.08182 0.03362 -0.00987 3.10557 -0.00027 -3.13532 3.11499 -0.02007 0.00026 3.13533 -3.11499 0.02009 3.14064 -0.00973 -0.00749 3.12533 -3.14064 0.00974 0.00747 -3.12534 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000941 0.000115 0.001532 0.000365 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.011071e-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 1 2 3 4 4 5 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 13 7 7 8 14 7 14 19 14 20 21 9 10 11 15 12 16 13 17 13 18 1.8264 1.296 1.2704 1.4198 1.2983 1.4283 1.4244 1.0223 1.3965 1.0186 1.0168 1.4235 1.4235 1.4116 1.0947 1.4116 1.0947 1.4084 1.0939 1.4084 1.0939 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0009|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 8 7 7 14 14 14 20 2 2 3 4 4 9 8 8 11 8 8 12 9 9 13 10 10 13 1 1 11 4 4 5 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 19 19 20 21 21 3 5 5 9 10 10 11 15 15 12 16 16 13 17 17 13 18 18 11 12 12 5 6 6 121.7147 128.378 109.65 121.9721 117.3947 124.1541 118.4511 127.2857 112.4227 120.2916 120.4487 120.4505 118.9803 120.6248 119.3099 120.0485 120.6248 119.3106 120.0477 119.091 120.473 120.435 119.0909 120.4731 120.435 119.2073 119.2073 121.5836 122.2071 126.4164 111.3765 -DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 D36 D37 D38 D39 14 14 8 8 14 14 19 19 7 7 19 19 20 20 21 21 4 4 10 10 4 4 9 9 8 8 15 15 8 8 16 16 9 9 17 17 10 10 18 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 8 8 14 14 7 7 7 7 14 14 14 14 14 14 14 14 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 9 10 5 6 2 3 2 3 4 6 4 6 4 5 4 5 11 15 11 15 12 16 12 16 13 17 13 17 13 18 13 18 1 12 1 12 1 11 1 92.0316 -92.0003 179.9984 -0.0053 -179.9769 0.01 0.0103 -180.0028 -0.0098 179.9934 180.0044 0.0076 0.003 179.9996 179.9795 -0.0239 176.59 -1.92 0.5632 -177.9468 -176.5897 1.9197 -0.563 177.9464 -0.017 -179.642 178.482 -1.143 0.0166 179.6427 -178.4819 1.1443 179.9489 -0.5514 -0.4259 179.0738 -179.9487 0.5516 0.425 -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 0 207.55349999999993 AuxInfo=1/0/N:11,12,9,10,13,8,14,1,6,4,5,7,2,3/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2,13.1,14.1/rA:21ClO1O1N2NNNC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s3s5;s4;s8;s8;s9;s10;s1s11s12;s4s5s6;s9;s10;s11;s12;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 10.036150 0.000000 8.300390 2.200807 0.000000 5.909243 4.138819 2.507038 0.000000 8.049190 2.255078 2.191230 2.405508 0.000000 6.426893 4.521654 4.002767 2.393660 2.274263 0.000000 8.811448 1.234799 1.235488 2.907363 1.371465 3.584510 0.000000 4.510595 5.532369 3.846486 1.398649 3.666554 2.800393 4.303523 0.000000 4.000038 6.343993 4.685638 2.419052 4.492374 3.437364 5.143918 1.394726 0.000000 3.999932 6.344251 4.686650 2.419377 4.492546 3.437498 5.144136 1.394972 2.416002 0.000000 2.703226 7.715579 6.023788 3.693954 5.801719 4.445590 6.507164 2.415909 1.394964 2.789728 0.000000 2.703200 7.715700 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74381 1.22406 0.97420 1.01012 1.08602 0.92220 1.78322 1.80238 1.80356 0.22825 0.22765 0.22691 0.68241 0.91573 0.93762 0.52297 0.96612 0.95319 1.13265 0.85887 0.98762 0.89089 0.88512 1.35580 1.09502 0.17434 0.43230 0.37510 1.13269 0.85878 0.99403 0.90456 1.26105 1.00360 1.06056 0.32320 0.23039 0.35590 1.15955 0.83051 0.86384 0.76306 0.95147 1.06555 0.96310 -0.05015 0.22232 0.30259 1.15908 0.83111 0.83065 0.70661 0.95928 0.93191 1.23984 0.10569 0.09730 0.46690 1.15901 0.83143 0.81566 0.73100 0.99816 0.94383 1.22743 0.24773 0.15958 0.55960 1.15952 0.83072 0.91230 0.46459 0.97939 0.96394 1.03051 0.11568 0.15113 0.27818 1.17431 0.81398 0.76418 0.35830 0.85511 0.80782 0.95322 -0.11375 0.22489 -0.12561 1.17433 0.81406 0.75132 0.51841 0.92217 0.78611 0.93429 0.06213 0.24873 0.16413 1.17433 0.81406 0.75132 0.51842 0.92218 0.78609 0.93423 0.06202 0.24880 0.16417 1.17436 0.81408 0.75363 0.49760 0.92664 0.77262 0.93204 0.01121 0.22962 0.06415 1.17436 0.81408 0.75364 0.49758 0.92667 0.77264 0.93200 0.01122 0.22964 0.06407 1.17433 0.81403 0.74960 0.61830 0.79379 0.85548 0.96395 -0.06766 0.25638 0.04065 1.17435 0.81456 0.77732 0.16810 0.83853 0.87742 0.83678 -0.04104 0.10543 0.17526 0.51605 0.22536 0.51604 0.22540 0.51603 0.22954 0.51601 0.22958 0.48841 0.18310 0.48414 0.14925 0.49754 0.19994 0.0046 -6.6208 -0.0034 6.6208 -109.3883 -81.8027 -80.7518 14.3570 0.0090 -0.0070 -18.7407 8.8449 9.8958 14.3570 0.0090 -0.0070 -76.3848 -28.6427 0.0247 -55.0895 -40.1884 -0.0275 -26.8349 8.3555 -0.0260 -0.0276 -5926.9060 -309.0526 -296.2702 127.0936 0.1949 49.7667 0.0913 -0.0002 -0.0784 -903.5092 -855.7778 -133.7077 -0.0404 0.0372 -8.1727 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.55349999999993 AuxInfo=1/0/N:11,12,9,10,13,8,14,1,6,4,5,7,2,3/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2,13.1,14.1/rA:21ClO1O1N2NNNC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s3s5;s4;s8;s8;s9;s10;s1s11s12;s4s5s6;s9;s10;s11;s12;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 10.325811 0.000000 8.664724 2.299602 0.000000 6.066359 4.262357 2.812057 0.000000 8.280049 2.265275 2.341852 2.384513 0.000000 6.759897 4.560011 4.306465 2.405929 2.330116 0.000000 9.068146 1.295958 1.270404 3.003204 1.428255 3.716230 0.000000 4.647954 5.678123 4.143466 1.419824 3.699271 2.874946 4.423026 0.000000 4.112411 6.517401 4.982180 2.467977 4.571290 3.575350 5.288882 1.423543 0.000000 4.112411 6.517130 4.982232 2.468000 4.571139 3.574988 5.288792 1.423545 2.452886 0.000000 2.798170 7.908560 6.315638 3.759523 5.919613 4.650963 6.669597 2.463008 1.411602 2.832545 0.000000 2.798169 7.908338 6.315680 3.759540 5.919498 4.650689 6.669528 2.463012 2.832546 1.411605 2.458610 0.000000 1.826423 8.499469 6.867740 4.240106 6.468749 5.083209 7.242373 2.821532 2.430913 2.430913 1.408378 1.408377 0.000000 6.876381 3.638196 2.953472 1.298290 1.424439 1.396519 2.568095 2.374765 3.285625 3.285425 4.574128 4.573987 5.076296 0.000000 4.974860 6.241849 4.813304 2.692701 4.442832 3.710970 5.081713 2.179554 1.094667 3.443206 2.176791 3.926916 3.425974 3.347622 0.000000 4.974854 6.241362 4.813411 2.692752 4.442571 3.710368 5.081562 2.179565 3.443213 1.094669 3.926916 2.176786 3.425970 3.347289 4.344838 0.000000 2.927076 8.643083 7.074790 4.645133 6.700503 5.426022 7.432391 3.455932 2.180677 3.926364 1.093883 3.447091 2.177366 5.404194 2.514557 5.020652 0.000000 2.927075 8.642724 7.074859 4.645158 6.700322 5.425600 7.432281 3.455936 3.926366 2.180681 3.447092 1.093883 2.177365 5.403981 5.020653 2.514549 4.346302 0.000000 8.982575 2.278526 3.172405 3.305692 1.022300 2.512410 2.016680 4.521308 5.338592 5.338326 6.654103 6.653892 7.201650 2.148548 5.172748 5.172277 7.401982 7.401644 0.000000 5.884760 5.523608 5.013018 2.639665 3.265266 1.018612 4.591137 2.562341 3.103064 3.102644 3.953849 3.953524 4.295803 2.072892 3.425555 3.424894 4.725717 4.725227 3.529334 0.000000 7.632333 4.539581 4.786144 3.324938 2.533451 1.016844 3.956757 3.891750 4.534045 4.533474 5.579446 5.578987 6.013867 2.139795 4.574151 4.573164 6.295555 6.294827 2.285623 1.748841 0.000000 2.1650881 0.2092011 0.2049073 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= 155 155 155 155 155 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 5253 NPrTT= 26879 LenC2= 4605 LenP2D= 15580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 7.79D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 154 154 154 154 154 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1098.98002390462 -1098.42631145487 0.553712449753 -1099.03740876905 -0.611097314184 -1097.37745126460 1.659957504452 -1099.27659445982 -1.899143195216 -1099.27998014656 -0.003385686745 -1099.41405734685 -0.134077200290 -1099.43655239671 -0.022495049856 -1099.44168866326 -0.005136266555 -1099.44203039552 -0.000341732253 -1099.44204466700 -0.000014271488 -1099.44205464750 -0.000009980497 -1099.44200314514 0.000051502358 -1099.44200297439 0.000000170753 -1099.44200335783 -0.000000383445 -1099.44200334808 0.000000009752 -1099.44200351319 -0.000000165109 -1099.44200352283 -0.000000009642 -1099.44200352296 -0.000000000122 -1099.44200352303 -0.000000000070 -1099.44200352303 -0.000000000006 -1099.44200352 21 1.096429598437e+03 -4.442172586453e+03 1.319148646331e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431090. IVT= 99592 IEndB= 99592 NGot= 4160749568 MDV= 4073483771 LenX= 4073483771 LenY= 4073457086 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.81986643e-03 -2.60482372e+00 -1.32134555e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.047739121 -0.003198629 -0.000009418 -0.068805365 -0.023224055 0.000065561 0.019771291 0.061042703 0.000082665 -0.022414875 -0.011879745 0.000016309 0.008329061 -0.030332366 0.000031498 -0.000813940 -0.015513070 0.000001912 0.018488188 0.003733893 -0.000179143 -0.015827042 -0.003613347 0.000130703 0.005460555 -0.000217052 -0.014811025 0.005272445 -0.000214384 0.014659685 0.003008992 0.000678755 -0.011346047 0.003098366 0.000625418 0.011348575 -0.028225564 0.001716977 0.000028183 0.035369005 0.014259373 0.000002265 -0.003957885 0.000927163 -0.003435848 -0.003941979 0.000912486 0.003434718 0.004338683 -0.000125280 -0.003814892 0.004320521 -0.000129277 0.003791753 -0.014850950 0.003832445 0.000011132 0.003502566 0.005716584 0.000000706 0.000138804 -0.004998590 -0.000009290 0.068805365 0.016725921 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1099.46808061616 -1099.46819602394 -0.000115407782 -1099.46803461784 0.000161406096 -1099.46820585073 -0.000171232888 -1099.46821758741 -0.000011736682 -1099.46820933403 0.000008253385 -1099.46820781791 0.000001516120 -1099.46820959772 -0.000001779814 -1099.46820948813 0.000000109595 -1099.46820966072 -0.000000172595 -1099.46820972689 -0.000000066173 -1099.46820972718 -0.000000000291 -1099.46820972722 -0.000000000033 -1099.46820972725 -0.000000000036 -1099.46820973 14 1.095372495399e+03 -4.390559125769e+03 1.294028251768e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431090. IVT= 99592 IEndB= 99592 NGot= 4160749568 MDV= 4073483771 LenX= 4073483771 LenY= 4073457086 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.703122 -18.817788 -18.811250 -14.256012 -14.106605 -14.054417 -14.007970 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-1.05440 -0.37728 0.07802 0.00067 -0.10822 -0.32103 0.29590 0.00040 0.24114 0.55592 -0.00635 -0.61862 -0.44889 0.40221 0.28461 0.16034 0.00313 0.00000 0.00498 -0.00052 -0.01962 0.01533 -0.03663 0.00001 -0.02491 -0.00002 -0.01913 -0.02205 -0.02185 0.01428 0.03288 0.00192 0.01027 0.00019 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74383 1.22403 0.97452 1.01053 1.08693 0.92809 1.78175 1.80256 1.80328 0.22893 0.22794 0.22729 0.65611 0.91427 0.92977 0.56514 0.98522 0.97223 1.13278 0.85880 0.99311 0.91916 0.86485 1.32757 1.09277 0.19508 0.44637 0.39425 1.13280 0.85871 1.00193 0.90991 1.28967 0.93133 1.06108 0.36856 0.21053 0.36086 1.15952 0.83057 0.86011 0.75954 0.94230 1.07219 0.97225 -0.04424 0.23140 0.30247 1.15921 0.83106 0.83237 0.73506 0.95566 0.89718 1.22612 0.09662 0.11242 0.47480 1.15903 0.83143 0.81620 0.73159 0.99419 0.94014 1.22504 0.24491 0.16373 0.55835 1.15971 0.83065 0.91196 0.53629 0.95243 0.94027 1.00250 0.12149 0.12284 0.28910 1.17438 0.81407 0.76073 0.39822 0.83732 0.80133 0.93885 -0.10795 0.23134 -0.10201 1.17438 0.81409 0.75179 0.53656 0.91155 0.77810 0.92480 0.05192 0.25312 0.15512 1.17438 0.81409 0.75179 0.53655 0.91155 0.77810 0.92480 0.05193 0.25319 0.15506 1.17439 0.81411 0.75449 0.51475 0.91756 0.76773 0.92843 0.01640 0.23311 0.06611 1.17439 0.81411 0.75449 0.51475 0.91756 0.76773 0.92843 0.01640 0.23311 0.06611 1.17449 0.81403 0.74805 0.64957 0.74407 0.84158 0.95108 -0.04661 0.25542 -0.00894 1.17440 0.81458 0.77866 0.17791 0.83262 0.87267 0.83091 -0.03159 0.10742 0.17227 0.51224 0.23424 0.51225 0.23425 0.51136 0.23291 0.51136 0.23291 0.48542 0.18418 0.48351 0.15292 0.49151 0.19403 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O N N N N C C C C C C C H H H H H H H -0.062417 -0.224740 -0.125353 -0.086122 -0.320505 -0.664621 0.132766 0.253717 -0.351433 -0.351445 -0.187078 -0.187080 -0.122746 0.270142 0.253513 0.253508 0.255734 0.255732 0.330403 0.363570 0.314455 0.00000 -2.34612151e-02 -2.50220779e+00 -2.14277957e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0596 -6.3600 -0.0054 6.3603 -112.8967 -82.0599 -80.7141 13.8320 0.0139 -0.0057 -21.0065 9.8303 11.1761 13.8320 0.0139 -0.0057 -89.5262 -34.6584 0.0130 -58.0494 -41.9539 -0.0570 -26.0431 7.7442 -0.0419 -0.0280 -6392.0724 -334.8068 -301.3294 94.4596 0.2548 25.0475 0.0872 0.0226 -0.1006 -970.5081 -909.0785 -141.3069 -0.0764 0.0638 -16.9326 0 -1099.4682097 6.245E-9 1.902E-4 -15.6177839,7.3085995,8.3091844,10.2837768,0.0103101,-0.0042623 C01 [X(C7H7Cl1N4O2)] -0.0234612 -2.5022078 -0.0021428 @ 0.000005883 0.000002710 -0.000000016 -0.000023514 -0.000148623 -0.000013621 -0.000240150 -0.000925994 -0.000013100 -0.000075869 0.000128100 -0.000002566 0.000012157 0.000153254 -0.000004800 0.000191561 -0.000046851 0.000003322 0.000314122 0.001005043 0.000036105 -0.000100464 -0.000028871 0.000000505 -0.000032485 -0.000001402 -0.000056847 -0.000031759 -0.000002049 0.000057509 0.000037694 0.000006312 -0.000047507 0.000037471 0.000006207 0.000047297 0.000152856 -0.000004106 -0.000000055 -0.000245454 0.000011990 -0.000003004 -0.000010439 0.000005537 -0.000028148 -0.000010468 0.000005561 0.000028012 0.000010327 0.000003205 -0.000032213 0.000010235 0.000003302 0.000032182 0.000096494 -0.000008805 -0.000001368 -0.000074095 -0.000053276 -0.000000092 -0.000024103 -0.000111246 -0.000001596 207.55349999999993 AuxInfo=1/0/N:11,12,9,10,13,8,14,1,6,4,5,7,2,3/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2,13.1,14.1/rA:21ClO1O1N2NNNC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s3s5;s4;s8;s8;s9;s10;s1s11s12;s4s5s6;s9;s10;s11;s12;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000040466 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H7ClN4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.55349999999993 0 1 AuxInfo=1/0/N:11,12,9,10,13,8,14,1,6,4,5,7,2,3/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2,13.1,14.1/rA:21ClO1O1N2NNNC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s3s5;s4;s8;s8;s9;s10;s1s11s12;s4s5s6;s9;s10;s11;s12;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21142.inp" -scrdir="/scratch/" chk=000040466-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 000040466 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 3 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001000 0.000190 0.001176 0.000419 0.000450 0.000300 0.001800 0.001200 NO YES YES YES -1.437605e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 901.6901624545 162 376 162 55 55 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 21 21 21 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 0 207.55349999999993 AuxInfo=1/0/N:11,12,9,10,13,8,14,1,6,4,5,7,2,3/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2,13.1,14.1/rA:21ClO1O1N2NNNC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s3s5;s4;s8;s8;s9;s10;s1s11s12;s4s5s6;s9;s10;s11;s12;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 10.325812 0.000000 8.664725 2.299601 0.000000 6.066360 4.262356 2.812057 0.000000 8.280050 2.265274 2.341852 2.384513 0.000000 6.759897 4.560011 4.306465 2.405929 2.330116 0.000000 9.068146 1.295958 1.270404 3.003203 1.428255 3.716230 0.000000 4.647955 5.678123 4.143466 1.419824 3.699271 2.874946 4.423026 0.000000 4.112411 6.517401 4.982181 2.467977 4.571291 3.575349 5.288882 1.423544 0.000000 4.112412 6.517129 4.982232 2.468000 4.571139 3.574988 5.288791 1.423545 2.452885 0.000000 2.798171 7.908559 6.315638 3.759523 5.919613 4.650962 6.669597 2.463009 1.411602 2.832545 0.000000 2.798169 7.908338 6.315680 3.759541 5.919498 4.650688 6.669527 2.463011 2.832546 1.411605 2.458610 0.000000 1.826423 8.499469 6.867740 4.240107 6.468749 5.083209 7.242373 2.821532 2.430913 2.430913 1.408379 1.408377 0.000000 6.876381 3.638195 2.953471 1.298290 1.424439 1.396520 2.568095 2.374765 3.285625 3.285424 4.574128 4.573986 5.076296 0.000000 4.974860 6.241850 4.813304 2.692701 4.442832 3.710970 5.081714 2.179554 1.094668 3.443206 2.176790 3.926916 3.425974 3.347622 0.000000 4.974854 6.241361 4.813411 2.692752 4.442571 3.710367 5.081561 2.179565 3.443212 1.094669 3.926916 2.176786 3.425970 3.347288 4.344838 0.000000 2.927076 8.643083 7.074790 4.645133 6.700503 5.426021 7.432390 3.455932 2.180677 3.926364 1.093882 3.447091 2.177366 5.404194 2.514556 5.020652 0.000000 2.927074 8.642725 7.074860 4.645159 6.700323 5.425600 7.432281 3.455936 3.926366 2.180681 3.447093 1.093883 2.177365 5.403981 5.020653 2.514550 4.346302 0.000000 8.982575 2.278526 3.172405 3.305692 1.022300 2.512411 2.016679 4.521308 5.338592 5.338326 6.654103 6.653892 7.201650 2.148549 5.172748 5.172277 7.401982 7.401645 0.000000 5.884760 5.523608 5.013018 2.639664 3.265266 1.018611 4.591137 2.562341 3.103065 3.102644 3.953850 3.953524 4.295804 2.072892 3.425555 3.424893 4.725717 4.725228 3.529334 0.000000 7.632333 4.539581 4.786144 3.324938 2.533451 1.016844 3.956757 3.891751 4.534045 4.533475 5.579447 5.578987 6.013867 2.139795 4.574151 4.573164 6.295554 6.294828 2.285623 1.748840 0.000000 C7H7ClN4O2 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 0 207.55349999999993 AuxInfo=1/0/N:11,12,9,10,13,8,14,1,6,4,5,7,2,3/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2,13.1,14.1/rA:21ClO1O1N2NNNC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s3s5;s4;s8;s8;s9;s10;s1s11s12;s4s5s6;s9;s10;s11;s12;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 2.1650882 0.2092011 0.2049073 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= 5253 NPrTT= 26879 LenC2= 4605 LenP2D= 15580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 7.79D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 154 154 154 154 154 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1099.01680041439 -1098.41260718473 0.604193229656 -1098.95166267721 -0.539055492477 -1097.49949395826 1.452168718952 -1099.26052921377 -1.761035255515 -1099.15437685153 0.106152362237 -1099.38713460379 -0.232757752253 -1099.45636077127 -0.069226167484 -1099.46553013930 -0.009169368028 -1099.46800393496 -0.002473795663 -1099.46819574562 -0.000191810655 -1099.46820751171 -0.000011766096 -1099.46820659367 0.000000918041 -1099.46820621083 0.000000382841 -1099.46820686911 -0.000000658281 -1099.46820684124 0.000000027873 -1099.46820697428 -0.000000133037 -1099.46820699691 -0.000000022637 -1099.46820699771 -0.000000000800 -1099.46820699774 -0.000000000025 -1099.46820699776 -0.000000000023 -1099.46820699779 -0.000000000032 -1099.46820700 22 1.095372518766e+03 -4.390559146356e+03 1.294028258138e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431354. IVT= 99856 IEndB= 99856 NGot= 4160749568 MDV= 4073483507 LenX= 4073483507 LenY= 4073456822 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= 13203 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 4160749192 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89337949. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.92D-15 1.52D-09 XBig12= 4.83D+02 1.29D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.92D-15 1.52D-09 XBig12= 3.90D+02 6.93D+00. 63 vectors produced by pass 2 Test12= 8.92D-15 1.52D-09 XBig12= 1.82D+00 2.51D-01. 63 vectors produced by pass 3 Test12= 8.92D-15 1.52D-09 XBig12= 3.19D-03 6.59D-03. 58 vectors produced by pass 4 Test12= 8.92D-15 1.52D-09 XBig12= 9.07D-07 8.74D-05. 13 vectors produced by pass 5 Test12= 8.92D-15 1.52D-09 XBig12= 1.09D-10 1.36D-06. 3 vectors produced by pass 6 Test12= 8.92D-15 1.52D-09 XBig12= 3.13D-14 3.24D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 326 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.574 4.881 85.477 0.003 0.010 89.530 395.531 26.621 184.601 0.007 0.025 176.942 (Enter /mnt/data/applications/G09/g09/l716.exe) PT601.800S Sun May 7 04:41:27 2017 -100.70312 -18.81779 -18.81125 -14.25601 -14.10661 -14.05441 -14.00797 -10.05708 -9.96850 -9.96099 -9.92729 -9.92727 -9.92302 -9.92300 -9.18214 -7.00788 -6.99414 -6.99389 -1.14482 -0.98224 -0.95156 -0.87857 -0.84230 -0.80850 -0.76002 -0.69715 -0.69629 -0.66576 -0.59447 -0.57153 -0.54774 -0.54682 -0.51973 -0.49965 -0.49600 -0.48660 -0.44929 -0.43830 -0.43460 -0.40822 -0.39619 -0.39056 -0.36061 -0.34534 -0.33019 -0.31099 -0.28693 -0.28235 -0.27603 -0.26971 -0.26087 -0.25029 -0.24552 -0.23403 -0.19862 -0.12584 -0.05655 -0.04669 -0.01897 -0.01603 -0.01016 0.01565 0.05033 0.07895 0.08412 0.09694 0.11970 0.13507 0.13771 0.14248 0.15189 0.15760 0.18693 0.20176 0.22278 0.22884 0.23826 0.25114 0.27348 0.27634 0.29561 0.31739 0.31821 0.34032 0.34105 0.34597 0.35085 0.36941 0.37677 0.37992 0.39322 0.39413 0.40064 0.40796 0.42688 0.42888 0.43472 0.44555 0.46154 0.48295 0.48757 0.49859 0.51953 0.53186 0.54099 0.55681 0.58521 0.60502 0.61083 0.62489 0.62731 0.63766 0.65537 0.66514 0.69048 0.70394 0.70532 0.74333 0.75412 0.76951 0.78270 0.81791 0.85062 0.85787 0.87955 0.92703 0.94716 0.94915 0.96713 0.97944 1.02678 1.02942 1.05590 1.09760 1.11453 1.15403 1.20380 1.30713 1.30858 1.36310 1.43853 1.48533 1.59929 1.76952 5.87478 5.90465 5.90971 8.79773 22.26019 22.37563 22.50282 22.55709 22.61017 22.66730 22.75567 31.17944 31.39003 31.44098 31.55319 41.44291 41.55437 217.69846 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 Cl O O N N N N C C C C C C C H H H H H H H -0.062419 -0.224739 -0.125347 -0.086131 -0.320503 -0.664608 0.132762 0.253770 -0.351454 -0.351467 -0.187077 -0.187078 -0.122745 0.270130 0.253515 0.253510 0.255734 0.255732 0.330405 0.363560 0.314449 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 Cl O O N N N N C C C C C C C -0.062419 -0.224739 -0.125347 -0.086131 0.009903 0.013401 0.132762 0.253770 -0.097939 -0.097957 0.068657 0.068654 -0.122745 0.270130 0.00000 5.91103431e-02 2.50161250e+00 -9.04024290e-04 2.19573669e+02 4.88139593e+00 8.54765925e+01 2.50318416e-03 1.04555690e-02 8.95297000e+01 -111.7128 -36.4246 -4.4658 -3.0135 -0.0015 -0.0013 -0.0010 7.9220 39.2619 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 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