Gaussian 09 GINC-KIMIK2075 CBGUSER 000182284 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 312.0371031999998 0 1 AuxInfo=1/0/N:13,15,18,19,11,20,9,16,17,12,14,10,2,1,3,8,5,6,7,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1/rA:26ClClFOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s6s7;s4;s4;s9;s8;s9;s5s11s12;s12s13;s1s10;s3s10;s16;s17;s2s18s19;s11;s13;s15;s18;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2985.inp" -scrdir="/scratch/" chk=000182284.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000182284 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 35 35 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 0 2 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 4 5 5 6 7 8 9 9 10 10 11 11 12 12 13 13 15 16 17 18 18 19 19 16 20 17 9 10 14 26 8 8 12 11 13 16 17 14 21 14 15 15 22 23 18 19 20 24 20 25 1.7029 1.7158 1.3258 1.3786 1.3989 1.3355 1.0496 1.2147 1.2436 1.4377 1.3868 1.4245 1.4037 1.4052 1.4109 1.0887 1.4251 1.4246 1.3736 1.0898 1.0982 1.3971 1.3964 1.4 1.0936 1.3996 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 9 14 6 6 7 4 4 11 4 4 16 9 9 14 8 8 14 9 9 15 5 5 11 12 12 13 1 1 10 3 3 10 16 16 20 17 17 20 2 2 18 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 26 7 12 12 11 13 13 16 17 17 14 21 21 14 15 15 15 22 22 11 12 12 13 23 23 10 18 18 10 19 19 20 24 24 20 25 25 18 19 19 118.0567 113.0297 123.1063 119.9719 116.9217 125.0483 111.9592 122.9924 119.685 120.2197 119.7492 117.9071 123.1399 118.9529 121.3846 119.5284 119.087 118.5268 119.1805 122.2927 115.8478 123.5531 120.599 120.8876 118.0637 121.0487 119.0466 120.805 120.1481 118.7201 120.1029 121.1769 118.6665 120.4896 120.8438 117.6524 121.2915 121.0562 118.7067 118.6876 122.6057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 10 10 9 9 26 26 6 6 7 7 4 4 13 13 4 4 11 11 4 4 17 17 4 4 16 16 9 9 21 21 8 8 15 15 8 8 14 14 9 9 22 22 1 1 10 10 3 3 10 10 16 16 24 24 17 17 25 25 4 4 4 4 5 5 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 9 9 10 10 14 14 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 11 13 16 17 11 12 14 15 14 15 14 21 14 21 15 22 15 22 1 18 1 18 3 19 3 19 5 12 5 12 5 11 5 11 13 23 13 23 12 23 12 23 20 24 20 24 20 25 20 25 2 19 2 19 2 18 2 18 0.3314 -179.7577 92.5879 -94.1829 -179.9964 -0.0122 -179.9895 0.0091 -0.0059 179.9927 179.8658 -0.2223 -0.0356 179.8763 -179.8771 0.0941 0.0359 -179.9929 -6.9314 172.8858 179.8073 -0.3756 7.061 -172.8203 -179.7142 0.4045 -179.9845 0.0308 0.0998 -179.8849 -0.0116 179.9719 179.9898 -0.0267 -179.9718 0.0217 0.0268 -179.9797 -0.0305 179.9762 179.9992 0.0059 179.9818 0.047 0.1678 -179.767 179.9022 -0.1393 -0.2181 179.7404 179.9904 0.0179 -0.075 179.9524 -179.9664 0.0061 0.075 -179.9525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 156 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 26 26 26 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= 9870 NPrTT= 50522 LenC2= 8152 LenP2D= 26233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.86D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00295 0.01329 0.01626 0.01869 0.01944 0.01968 0.02017 0.02021 0.02041 0.02072 0.02076 0.02085 0.02091 0.02099 0.02102 0.02109 0.02112 0.02116 0.02119 0.02177 0.02235 0.06511 0.10387 0.15467 0.15958 0.16000 0.16008 0.16031 0.17464 0.21682 0.22381 0.23351 0.23445 0.23544 0.24016 0.24391 0.24968 0.24999 0.25000 0.25005 0.25268 0.25314 0.27733 0.28266 0.30372 0.33880 0.34380 0.34425 0.34706 0.34852 0.35001 0.36899 0.38831 0.40224 0.41615 0.41659 0.41954 0.42611 0.43636 0.45184 0.45745 0.45889 0.45949 0.46809 0.48946 0.49266 0.50528 0.56192 0.64573 0.77095 0.88705 0.98703 RFO step: Lambda=-9.55698110D-06. 1 2 3 0.00131542 0.00000105 0.00000000 0.00000140 0.00000124 0.00000124 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3.40916 3.42312 2.64080 2.66501 2.65613 2.58331 1.95017 2.42428 2.51518 2.72797 2.64985 2.69237 2.67100 2.67451 2.67598 2.06461 2.72353 2.68805 2.63288 2.06381 2.06558 2.66440 2.64980 2.66285 2.06368 2.66261 2.06393 2.09826 1.86450 2.12205 2.10423 2.05691 2.15129 1.99582 2.13590 2.10975 2.11413 2.05258 2.08247 2.14041 2.06028 2.10280 2.07467 2.10571 2.07260 2.08114 2.12945 2.06273 2.14907 2.07139 2.09830 2.06547 2.11941 2.07605 2.08508 2.12206 2.05967 2.07946 2.14406 2.06367 2.10333 2.11618 2.04762 2.10047 2.13506 2.07348 2.07338 2.13633 -0.12339 3.03773 1.94548 -1.32344 -3.13976 -0.00108 -3.14154 -0.00143 -0.00201 3.13810 -3.12379 0.00936 -0.00326 3.12989 3.12564 -0.01770 0.00338 -3.13996 -0.11688 3.02648 -3.13551 0.00785 0.11117 -3.03079 3.12947 -0.01248 3.13914 0.00033 0.00560 -3.13321 0.00383 -3.14068 -3.13625 0.00242 3.14076 0.00126 -0.00232 3.14136 -0.00053 3.13891 -3.14032 -0.00088 -3.14017 -0.00017 -0.00036 3.13965 -3.13285 0.00082 0.00911 -3.14040 3.14032 -0.00323 0.00033 3.13996 3.13865 -0.00099 0.00514 -3.13449 -0.00014 0.00003 0.00011 -0.00017 0.00037 0.00058 -0.00122 0.00087 -0.00053 0.00101 0.00012 -0.00032 -0.00010 -0.00020 -0.00030 0.00002 -0.00074 -0.00042 0.00039 -0.00002 -0.00002 -0.00011 -0.00009 -0.00016 0.00004 -0.00011 0.00002 0.00005 -0.00062 0.00014 -0.00024 0.00010 0.00003 0.00008 -0.00011 -0.00022 0.00013 0.00009 0.00001 -0.00001 0.00000 -0.00017 -0.00005 0.00022 -0.00005 0.00000 0.00005 -0.00010 0.00003 0.00007 -0.00014 0.00004 0.00010 0.00014 -0.00006 -0.00008 0.00012 -0.00005 -0.00007 0.00005 -0.00003 -0.00003 0.00004 -0.00008 0.00004 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00005 0.00005 -0.00009 -0.00008 -0.00008 -0.00009 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00001 0.00000 -0.00006 -0.00004 -0.00004 -0.00003 0.00003 0.00002 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00038 0.00007 0.00000 0.00013 0.00135 0.00125 -0.00244 0.00084 -0.00016 0.00257 0.00040 -0.00050 -0.00026 -0.00017 -0.00041 0.00008 -0.00116 -0.00104 0.00054 0.00004 -0.00006 -0.00013 -0.00021 -0.00018 0.00026 -0.00012 0.00022 0.00115 -0.00224 0.00077 -0.00095 0.00018 0.00046 0.00005 -0.00054 -0.00081 -0.00008 0.00071 0.00056 0.00029 -0.00085 -0.00033 -0.00071 0.00105 0.00007 -0.00040 0.00033 -0.00004 0.00073 -0.00069 -0.00046 0.00010 0.00036 0.00066 0.00015 -0.00081 0.00063 -0.00005 -0.00058 0.00080 -0.00038 -0.00042 0.00057 -0.00050 -0.00007 0.00028 0.00043 -0.00071 0.00067 0.00116 -0.00434 -0.00598 -0.00091 -0.00059 0.00067 0.00025 -0.00107 -0.00149 0.00032 0.00054 -0.00020 0.00002 -0.00041 -0.00025 0.00006 0.00022 0.00011 0.00002 0.00175 0.00166 -0.00040 0.00016 -0.00209 -0.00153 0.00059 0.00028 0.00038 0.00007 -0.00100 -0.00067 -0.00057 -0.00024 0.00053 0.00026 0.00011 -0.00016 -0.00002 0.00026 -0.00017 0.00011 -0.00096 -0.00051 -0.00087 -0.00042 0.00117 0.00091 0.00060 0.00034 0.00012 -0.00011 -0.00034 -0.00057 0.00001 0.00025 0.00028 0.00051 -0.00063 -0.00026 -0.00002 -0.00070 0.00000 0.00081 -0.00131 0.00028 -0.00100 0.00140 -0.00007 -0.00026 0.00021 -0.00032 -0.00029 0.00007 -0.00082 -0.00026 0.00046 -0.00006 -0.00004 -0.00004 0.00007 -0.00012 -0.00007 -0.00007 -0.00009 -0.00071 0.00101 0.00020 -0.00019 -0.00001 -0.00047 0.00033 0.00015 -0.00059 0.00054 0.00016 -0.00025 -0.00036 0.00061 -0.00015 -0.00005 0.00020 -0.00010 0.00013 -0.00002 -0.00093 0.00066 0.00027 -0.00027 0.00012 0.00015 0.00041 -0.00035 -0.00007 0.00028 -0.00013 -0.00015 -0.00008 0.00007 0.00001 0.00006 -0.00028 0.00022 -0.00008 0.00000 0.00008 -0.00120 -0.00167 0.00602 0.00707 0.00077 0.00032 -0.00061 -0.00024 0.00157 0.00194 -0.00009 0.00030 0.00042 0.00082 -0.00021 -0.00013 -0.00067 -0.00059 0.00008 0.00030 -0.00096 -0.00074 0.00077 -0.00056 0.00172 0.00039 -0.00035 0.00008 -0.00073 -0.00029 0.00051 0.00005 0.00013 -0.00033 -0.00030 -0.00002 0.00008 0.00036 0.00041 0.00013 0.00032 0.00004 0.00065 0.00015 0.00042 -0.00008 -0.00110 -0.00070 0.00025 0.00064 -0.00086 0.00027 -0.00036 0.00077 0.00053 -0.00059 0.00014 -0.00099 -0.00101 -0.00019 -0.00002 -0.00057 0.00134 0.00206 -0.00375 0.00112 -0.00116 0.00397 0.00033 -0.00076 -0.00005 -0.00049 -0.00071 0.00015 -0.00197 -0.00129 0.00100 -0.00002 -0.00011 -0.00017 -0.00014 -0.00030 0.00019 -0.00018 0.00013 0.00044 -0.00122 0.00097 -0.00115 0.00017 -0.00001 0.00039 -0.00039 -0.00140 0.00047 0.00086 0.00031 -0.00007 -0.00024 -0.00048 -0.00077 0.00125 -0.00003 -0.00027 0.00031 -0.00097 0.00139 -0.00042 -0.00072 0.00022 0.00051 0.00108 -0.00020 -0.00088 0.00091 -0.00018 -0.00073 0.00072 -0.00031 -0.00041 0.00063 -0.00078 0.00015 0.00020 0.00043 -0.00062 -0.00052 -0.00051 0.00169 0.00109 -0.00014 -0.00027 0.00006 0.00001 0.00050 0.00045 0.00022 0.00084 0.00022 0.00084 -0.00062 -0.00038 -0.00061 -0.00037 0.00019 0.00032 0.00079 0.00092 0.00037 -0.00040 -0.00037 -0.00114 0.00024 0.00037 -0.00035 -0.00022 -0.00049 -0.00062 -0.00044 -0.00057 0.00024 0.00024 0.00019 0.00019 0.00039 0.00039 0.00015 0.00014 -0.00032 -0.00036 -0.00045 -0.00050 0.00008 0.00021 0.00085 0.00099 -0.00074 0.00015 -0.00069 0.00020 0.00055 -0.00035 0.00042 -0.00048 3.40815 3.42294 2.64078 2.66444 2.65748 2.58537 1.94642 2.42540 2.51402 2.73194 2.65018 2.69161 2.67095 2.67401 2.67527 2.06476 2.72156 2.68676 2.63387 2.06380 2.06548 2.66423 2.64966 2.66255 2.06387 2.66243 2.06405 2.09870 1.86327 2.12302 2.10308 2.05708 2.15129 1.99622 2.13551 2.10835 2.11460 2.05344 2.08278 2.14034 2.06004 2.10232 2.07390 2.10696 2.07257 2.08087 2.12975 2.06175 2.15046 2.07097 2.09758 2.06569 2.11992 2.07712 2.08488 2.12118 2.06058 2.07928 2.14332 2.06439 2.10302 2.11577 2.04826 2.09968 2.13522 2.07368 2.07380 2.13570 -0.12391 3.03721 1.94716 -1.32235 -3.13990 -0.00135 -3.14148 -0.00142 -0.00151 3.13855 -3.12357 0.01020 -0.00304 3.13073 3.12503 -0.01808 0.00277 -3.14034 -0.11669 3.02680 -3.13472 0.00878 0.11154 -3.03118 3.12910 -0.01362 3.13939 0.00069 0.00525 -3.13344 0.00334 -3.14131 -3.13669 0.00185 3.14100 0.00150 -0.00213 3.14156 -0.00014 3.13929 -3.14017 -0.00074 -3.14049 -0.00053 -0.00080 3.13915 -3.13277 0.00103 0.00996 -3.13942 3.13958 -0.00308 -0.00036 3.14017 3.13920 -0.00133 0.00556 -3.13497 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001222 0.000220 0.004468 0.001316 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.760806e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 4 5 5 6 7 8 9 9 10 10 11 11 12 12 13 13 15 16 17 18 18 19 19 16 20 17 9 10 14 26 8 8 12 11 13 16 17 14 21 14 15 15 22 23 18 19 20 24 20 25 1.804 1.8114 1.3974 1.4103 1.4056 1.367 1.032 1.2829 1.331 1.4436 1.4022 1.4247 1.4134 1.4153 1.4161 1.0925 1.4412 1.4225 1.3933 1.0921 1.0931 1.4099 1.4022 1.4091 1.0921 1.409 1.0922 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0006|-DE/DX = -0.0012|-DE/DX = 0.0009|-DE/DX = -0.0005|-DE/DX = 0.001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 9 14 6 6 7 4 4 11 4 4 16 9 9 14 8 8 14 9 9 15 5 5 11 12 12 13 1 1 10 3 3 10 16 16 20 17 17 20 2 2 18 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 26 7 12 12 11 13 13 16 17 17 14 21 21 14 15 15 15 22 22 11 12 12 13 23 23 10 18 18 10 19 19 20 24 24 20 25 25 18 19 19 120.2212 106.8277 121.5846 120.5633 117.852 123.26 114.3523 122.3778 120.8797 121.131 117.6042 119.3165 122.6362 118.0456 120.4818 118.8697 120.6485 118.7512 119.2405 122.0083 118.1856 123.1325 118.6817 120.2239 118.3427 121.4333 118.9487 119.4663 121.5849 118.0103 119.1442 122.8455 118.2395 120.512 121.2485 117.3202 120.348 122.3302 118.8017 118.7957 122.4024 -DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 10 10 9 9 26 26 6 6 7 7 4 4 13 13 4 4 11 11 4 4 17 17 4 4 16 16 9 9 21 21 8 8 15 15 8 8 14 14 9 9 22 22 1 1 10 10 3 3 10 10 16 16 24 24 17 17 25 4 4 4 4 5 5 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 9 9 10 10 14 14 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 11 13 16 17 11 12 14 15 14 15 14 21 14 21 15 22 15 22 1 18 1 18 3 19 3 19 5 12 5 12 5 11 5 11 13 23 13 23 12 23 12 23 20 24 20 24 20 25 20 25 2 19 2 19 2 18 2 -7.0698 174.049 111.4676 -75.8274 -179.895 -0.0618 -179.9968 -0.0819 -0.1151 179.7999 -178.9801 0.5363 -0.187 179.3294 179.0862 -1.0142 0.1939 -179.9065 -6.6966 173.4047 -179.6513 0.4499 6.3696 -173.6512 179.3056 -0.7152 179.8595 0.0187 0.3209 -179.5199 0.2197 -179.9478 -179.6937 0.1388 179.9523 0.072 -0.1329 179.9868 -0.0304 179.8461 -179.9271 -0.0506 -179.9186 -0.0098 -0.0203 179.8884 -179.4991 0.0473 0.522 -179.9317 179.9271 -0.1853 0.019 179.9067 179.8312 -0.0565 0.2946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.0371031999998 AuxInfo=1/0/N:13,15,18,19,11,20,9,16,17,12,14,10,2,1,3,8,5,6,7,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1/rA:26ClClFOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s6s7;s4;s4;s9;s8;s9;s5s11s12;s12s13;s1s10;s3s10;s16;s17;s2s18s19;s11;s13;s15;s18;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.378791 0.000000 5.029865 5.043720 0.000000 2.940580 5.882321 2.750627 0.000000 5.608810 8.013426 5.580286 4.778615 0.000000 7.594629 11.336213 7.694484 6.249819 4.127178 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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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74382 1.22402 0.97477 1.00899 1.09507 0.91912 1.80053 1.79110 1.79708 0.22688 0.22781 0.22720 0.90208 0.78050 0.85820 0.87100 0.68660 0.79731 0.74382 1.22404 0.97445 1.00984 1.09048 0.92632 1.78785 1.79917 1.80183 0.22802 0.22729 0.22700 0.73985 0.88160 0.91631 0.61906 0.86323 0.91244 1.13093 0.86133 1.02713 0.90434 1.34734 1.38741 1.21033 0.44088 0.46351 0.36145 1.13224 0.85939 0.94082 0.90806 0.97743 1.22341 1.26729 0.14183 0.38559 0.41343 1.13224 0.85949 0.94396 0.89160 1.17332 1.13340 1.16780 0.34975 0.35473 0.39592 1.13259 0.85893 0.98259 0.90849 1.13347 1.10567 1.11270 0.28523 0.31175 0.34092 1.13254 0.85905 0.96899 0.92672 1.34548 0.99324 1.02870 0.45264 0.25596 0.30756 1.15946 0.83054 0.89794 0.55562 1.02864 0.97743 0.98625 0.16054 0.13820 0.20505 1.17448 0.81395 0.78652 0.28017 0.78554 0.89926 0.85058 -0.07675 -0.00752 0.08276 1.17426 0.81399 0.75896 0.29585 0.81595 0.87128 0.90516 0.08788 0.06338 0.00233 1.17420 0.81409 0.74452 0.52174 0.91891 0.89328 0.87113 0.11662 0.17527 0.20339 1.17418 0.81405 0.75198 0.34802 0.78764 0.92900 0.92171 -0.02315 0.00880 0.10311 1.17428 0.81410 0.74714 0.55374 0.90801 0.88701 0.85860 0.03996 0.18917 0.21122 1.17442 0.81389 0.78112 0.28741 0.96104 0.79745 0.79028 0.01306 0.06214 0.10891 1.17438 0.81404 0.75600 0.55498 0.96209 0.85154 0.80642 0.10399 0.13497 0.16122 1.17431 0.81389 0.74809 0.64630 0.91375 0.82956 0.87636 0.07984 0.08468 0.08987 1.17437 0.81391 0.78221 0.24241 0.88794 0.89769 0.75955 -0.01654 0.04730 0.08677 1.17430 0.81404 0.74662 0.52277 0.87927 0.85730 0.90624 0.07890 0.07634 0.16518 1.17427 0.81410 0.74565 0.54531 0.87751 0.89215 0.88705 0.10558 0.21061 0.11131 1.17436 0.81400 0.75414 0.60990 0.81511 0.87720 0.91049 0.00383 0.08946 0.06122 0.50691 0.19953 0.51027 0.21654 0.50554 0.21044 0.50635 0.21147 0.50412 0.20716 0.42642 0.17580 4.2672 0.4154 0.3357 4.3005 -144.5095 -124.9419 -126.5384 -3.5355 -4.2027 -0.9770 -12.5129 7.0547 5.4582 -3.5355 -4.2027 -0.9770 23.1528 -3.1284 33.8622 -54.4226 -1.8501 30.4198 -46.9780 5.2236 23.8995 -12.5474 -9586.6624 -1163.4358 -936.3850 297.9180 -96.6542 263.3947 11.0816 -4.0804 13.4616 -1572.4934 -1506.6997 -330.9596 -48.0284 9.3636 85.3703 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.0371031999998 AuxInfo=1/0/N:13,15,18,19,11,20,9,16,17,12,14,10,2,1,3,8,5,6,7,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1/rA:26ClClFOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s6s7;s4;s4;s9;s8;s9;s5s11s12;s12s13;s1s10;s3s10;s16;s17;s2s18s19;s11;s13;s15;s18;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.550960 0.000000 5.187941 5.192248 0.000000 3.035266 6.029004 2.801683 0.000000 6.330179 8.208480 5.158804 4.862007 0.000000 8.296100 11.576539 7.341535 6.359769 4.204787 0.000000 8.106421 10.657981 6.968745 6.409578 2.540730 2.281640 0.000000 7.526052 10.501214 6.486669 5.644042 2.922384 1.282876 1.330978 0.000000 3.873445 6.922233 3.178728 1.410265 3.666950 5.003468 5.011186 4.238123 0.000000 2.778636 4.628659 2.411133 1.405566 5.133250 7.409113 7.094119 6.536759 2.441295 0.000000 4.353680 6.762630 3.366490 2.474720 2.388031 4.826778 4.211905 3.784506 1.402241 2.890839 0.000000 6.196749 9.212127 5.207737 4.201541 2.469748 2.369191 2.377122 1.443578 2.794675 5.112763 2.457930 0.000000 4.758580 8.271002 4.171933 2.382384 4.225306 4.179188 4.817721 3.748068 1.424740 3.689712 2.477062 2.441270 0.000000 5.547253 8.015825 4.460467 3.749418 1.367028 3.674073 2.797244 2.504361 2.432290 4.304721 1.416069 1.441232 2.858720 0.000000 5.852576 9.311008 5.081315 3.666646 3.754806 2.786270 3.666451 2.467827 2.425010 4.859130 2.846053 1.422456 1.393258 2.488107 0.000000 1.804049 4.086845 3.689885 2.452075 5.864657 8.345694 7.935208 7.447511 3.479779 1.413432 3.793805 6.051162 4.689137 5.171053 5.842426 0.000000 4.084446 4.072286 1.397449 2.456736 5.349862 7.905643 7.420191 6.978070 3.214922 1.415287 3.380111 5.616585 4.452321 4.700365 5.506387 2.419639 0.000000 2.782981 2.779650 4.205572 3.745962 6.669816 9.557973 8.935826 8.581460 4.738382 2.464405 4.832245 7.217479 6.020332 6.184873 7.136354 1.409942 2.808213 0.000000 4.635807 2.779462 2.414058 3.751950 6.209191 9.162753 8.467003 8.163810 4.543005 2.474260 4.506925 6.845555 5.831942 5.785780 6.854651 2.831762 1.402213 2.469562 0.000000 4.085804 1.811439 3.682714 4.218202 6.798715 9.896845 9.150512 8.873449 5.137483 2.817227 5.099427 7.535170 6.469941 6.423251 7.543347 2.419437 2.401046 1.409120 1.408995 0.000000 4.178886 5.870201 3.193547 2.777040 2.586671 5.785150 4.853174 4.657226 2.193714 2.628081 1.092547 3.440764 3.477779 2.157254 3.938449 3.349267 2.931674 4.144959 3.809134 4.309997 0.000000 4.844902 8.575955 4.522939 2.561394 5.316177 4.861616 5.799398 4.644017 2.177785 3.962466 3.450645 3.445439 1.092123 3.950087 2.178746 4.904298 4.782821 6.263363 6.165288 6.767763 4.363612 0.000000 6.683873 10.342903 5.985699 4.554131 4.631330 2.433721 3.978892 2.655612 3.431486 5.827673 3.938663 2.166669 2.173560 3.465531 1.093059 6.800102 6.484944 8.127866 7.856473 8.561280 5.030870 2.542174 0.000000 2.920558 2.922394 5.297611 4.626193 7.411779 10.336951 9.683541 9.360570 5.606099 3.451943 5.679551 8.022133 6.847896 6.986427 7.950405 2.178076 3.900264 1.092053 3.458992 2.185118 4.978896 7.060386 8.925554 0.000000 5.727830 2.941698 2.649238 4.623679 6.659593 9.670374 8.897508 8.663071 5.300635 3.457014 5.175713 7.411396 6.539603 6.343487 7.485655 3.923819 2.169474 3.466346 1.092183 2.196385 4.473314 6.891636 8.470465 4.372219 0.000000 7.185378 9.235545 6.004119 5.664441 1.031986 3.606101 1.619574 2.360157 4.368772 6.071833 3.232643 2.463291 4.649292 1.936640 3.877838 6.830438 6.304905 7.681765 7.204455 7.825781 3.587414 5.730250 4.568217 8.413047 7.622067 0.000000 0.5685193 0.1253771 0.1170681 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= 217 217 217 217 217 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 9870 NPrTT= 50522 LenC2= 8092 LenP2D= 25950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.99D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 213 213 213 213 213 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1834.70637420196 -1834.64943930119 0.056934900770 -1834.99107075758 -0.341631456392 -1834.84172373784 0.149347019742 -1835.08841868571 -0.246694947863 -1835.10012154989 -0.011702864186 -1835.10133627728 -0.001214727384 -1835.10417572088 -0.002839443600 -1835.10427528755 -0.000099566676 -1835.10428393369 -0.000008646139 -1835.10443455923 -0.000150625543 -1835.10443293499 0.000001624247 -1835.10443540488 -0.000002469894 -1835.10443535754 0.000000047343 -1835.10443553898 -0.000000181447 -1835.10443555610 -0.000000017118 -1835.10443555641 -0.000000000310 -1835.10443555644 -0.000000000032 -1835.10443555646 -0.000000000011 -1835.10443556 19 1.829923699107e+03 -7.804216462554e+03 2.401662224906e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956341. IVT= 177290 IEndB= 177290 NGot= 402653184 MDV= 61701224 LenX= 61701224 LenY= 61648799 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.67883550e+00 1.63448152e-01 1.32070346e-01 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 17 17 9 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.017432678 0.037678804 -0.027770658 0.040529781 -0.020487292 -0.012872919 -0.027360601 -0.016937843 0.045686248 0.013907417 0.001141791 0.006263170 -0.019444332 -0.034971490 -0.029310074 -0.070959308 0.056790318 0.037948271 -0.018887806 -0.073733050 -0.059704565 0.070724086 0.010866834 0.015229712 -0.013971129 0.011361518 0.008787288 0.002607522 0.002149292 0.000972176 0.000079416 0.000352487 0.000672974 0.017708148 0.011923682 0.011099419 0.007634118 0.000081449 0.000567647 -0.003369504 0.007011343 0.005074310 -0.022423772 0.000212487 -0.002058303 0.014206028 -0.027687483 0.020617224 0.023086644 0.014053989 -0.036744008 0.004294348 0.001703593 -0.007035829 0.000940489 -0.004363485 0.003372579 -0.024053228 0.012541119 0.007649371 0.000612190 -0.001705647 -0.001241912 0.001019357 0.000752369 0.000732454 0.001786345 -0.001882063 -0.001273811 -0.000253007 -0.000298814 0.000421597 -0.001704782 0.000484504 0.000818713 0.020724256 0.012961587 0.012098926 0.073733050 0.023129894 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1835.13509181546 -1835.13578471948 -0.000692904024 -1835.13572839206 0.000056327421 -1835.13579156987 -0.000063177805 -1835.13579356620 -0.000001996330 -1835.13593031014 -0.000136743939 -1835.13592878201 0.000001528127 -1835.13593056192 -0.000001779914 -1835.13593047169 0.000000090238 -1835.13593079074 -0.000000319051 -1835.13593092426 -0.000000133519 -1835.13593092450 -0.000000000242 -1835.13593092453 -0.000000000036 -1835.13593092462 -0.000000000088 -1835.13593092 14 1.828568039709e+03 -7.727245975104e+03 2.363999832830e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956341. IVT= 177290 IEndB= 177290 NGot= 402653184 MDV= 61701224 LenX= 61701224 LenY= 61648799 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.741349 -100.737613 -24.318732 -18.854242 -18.814959 -18.814364 -18.813314 -14.225496 -10.042469 -10.025245 -10.022179 -10.020166 -10.016726 -10.014105 -9.989908 -9.966141 -9.966026 -9.955321 -9.944648 -9.943997 -9.220082 -9.216539 -7.046435 -7.042656 -7.031998 -7.031237 -7.028438 -7.027957 -1.150661 -1.119926 -1.038731 -1.006693 -0.959712 -0.866475 -0.832866 -0.826421 -0.794492 -0.769142 -0.726395 -0.723688 -0.716679 -0.661870 -0.610767 -0.606776 -0.594383 -0.582330 -0.555619 -0.513738 -0.509180 -0.504664 -0.492469 -0.482268 -0.480847 -0.467561 -0.450675 -0.442575 -0.440539 -0.427430 -0.413712 -0.412370 -0.404148 -0.398642 -0.393994 -0.384933 -0.370319 -0.365751 -0.356525 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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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74385 1.22399 0.97504 1.00955 1.09650 0.92410 1.80244 1.78746 1.79715 0.22710 0.22852 0.22770 0.92198 0.72867 0.85285 0.93296 0.66272 0.84045 0.74384 1.22400 0.97480 1.01013 1.09269 0.92915 1.78706 1.79801 1.80219 0.22851 0.22763 0.22738 0.72406 0.86365 0.91592 0.65500 0.86285 0.94565 1.13100 0.86128 1.02927 0.91586 1.29385 1.38048 1.23863 0.43286 0.47194 0.41192 1.13227 0.85939 0.94177 0.91047 0.96343 1.20780 1.27909 0.15481 0.37507 0.43558 1.13231 0.85939 0.95076 0.89994 1.17116 1.10925 1.17264 0.31841 0.35075 0.41730 1.13276 0.85882 0.99223 0.93273 1.09982 1.10604 1.08169 0.29999 0.33613 0.35103 1.13272 0.85892 0.97985 0.95037 1.32634 0.94824 1.02345 0.46044 0.26109 0.33751 1.15964 0.83049 0.89021 0.65129 0.99900 0.95156 0.96268 0.14894 0.14736 0.22665 1.17453 0.81396 0.78547 0.30260 0.76940 0.89572 0.84561 -0.08523 0.00081 0.07645 1.17429 0.81404 0.76038 0.30090 0.81568 0.86513 0.89505 0.05118 0.06109 0.00307 1.17423 0.81410 0.74495 0.53416 0.91942 0.88853 0.85955 0.12243 0.16485 0.20210 1.17424 0.81406 0.75527 0.35038 0.77885 0.92208 0.91486 -0.05949 -0.01736 0.10718 1.17431 0.81412 0.74760 0.56392 0.90043 0.89346 0.84623 0.03207 0.18529 0.21025 1.17446 0.81392 0.77811 0.31980 0.95143 0.79132 0.78471 0.02421 0.06321 0.11842 1.17439 0.81406 0.75710 0.56059 0.95894 0.85439 0.79940 0.11068 0.12826 0.16629 1.17445 0.81391 0.74223 0.71256 0.91323 0.79542 0.84124 0.07545 0.05468 0.11195 1.17447 0.81391 0.77867 0.30796 0.84164 0.89573 0.76416 -0.00713 0.01216 0.10647 1.17433 0.81407 0.75026 0.52852 0.88684 0.86316 0.88030 0.10734 0.04902 0.17047 1.17430 0.81411 0.74821 0.54912 0.86702 0.91062 0.86777 0.07901 0.19616 0.14137 1.17448 0.81401 0.74909 0.65199 0.78918 0.86840 0.88270 0.01168 0.04151 0.08946 0.50572 0.20757 0.50852 0.21840 0.50572 0.20351 0.50498 0.20618 0.50274 0.20311 0.44021 0.18759 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl F O O O O N C C C C C C C C C C C C H H H H H H 0.016956 -0.012513 -0.167082 -0.259671 -0.381922 -0.191249 -0.278927 0.032184 0.420656 0.259202 -0.424314 0.259934 -0.367687 0.180431 -0.324095 -0.235113 0.311953 -0.224304 -0.347700 -0.072503 0.286717 0.273085 0.290767 0.288846 0.294149 0.372198 0.00000 1.80662981e+00 3.94853118e-01 2.52760966e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5920 1.0036 0.6425 4.7441 -147.7042 -126.4629 -127.7348 -6.1660 -4.6837 -1.0880 -13.7369 7.5044 6.2325 -6.1660 -4.6837 -1.0880 24.3852 -5.0808 37.1955 -57.8325 15.7717 23.6076 -52.4645 5.3206 26.7282 -10.8352 -10160.5245 -1412.8248 -806.8993 175.3249 -24.9573 152.7719 22.7559 80.1215 30.0864 -1708.6575 -1571.1602 -354.5916 -47.7064 27.8487 53.6292 0 -1835.1359309 7.227E-9 4.468E-4 -10.2130306,5.5793046,4.633726,-4.5842648,-3.4822157,-0.8088988 C01 [X(C12H6Cl2F1N1O4)] 1.8066298 0.3948531 0.252761 @ 0.000093108 -0.000127002 0.000039807 0.000023060 -0.000025838 -0.000023189 -0.000031424 -0.000086907 0.000092736 -0.000416592 0.000237330 -0.000126703 -0.000972547 -0.000857311 -0.000678661 -0.000538690 0.000529183 0.000471417 0.000108302 0.000419041 0.000320273 -0.000483543 -0.001236011 -0.001148432 0.000022422 0.000349327 0.000298880 0.000545440 -0.000607162 0.000014625 -0.000368782 -0.000179103 -0.000176845 0.001792460 0.000320132 0.000303967 0.000568382 -0.000122861 -0.000073251 -0.000573399 0.000951618 0.000696369 -0.000627586 -0.000340645 -0.000239541 -0.000148782 0.000232245 -0.000024678 -0.000006916 0.000186676 -0.000125214 -0.000132178 -0.000132030 0.000169199 0.000025039 0.000143152 -0.000155273 -0.000058827 0.000091439 0.000021739 0.000020598 -0.000021933 0.000009394 0.000025533 -0.000017314 -0.000013128 0.000001786 -0.000018067 -0.000026604 0.000022250 -0.000001601 -0.000029812 -0.000053812 -0.000019286 0.000039526 0.001164696 0.000332930 0.000363397 312.0371031999998 AuxInfo=1/0/N:13,15,18,19,11,20,9,16,17,12,14,10,2,1,3,8,5,6,7,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1/rA:26ClClFOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s6s7;s4;s4;s9;s8;s9;s5s11s12;s12s13;s1s10;s3s10;s16;s17;s2s18s19;s11;s13;s15;s18;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000182284 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H6Cl2FNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.0371031999998 0 1 AuxInfo=1/0/N:13,15,18,19,11,20,9,16,17,12,14,10,2,1,3,8,5,6,7,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1/rA:26ClClFOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s6s7;s4;s4;s9;s8;s9;s5s11s12;s12s13;s1s10;s3s10;s16;s17;s2s18s19;s11;s13;s15;s18;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3665.inp" -scrdir="/scratch/" chk=000182284-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 000182284 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 35 35 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 0 2 0 0 0 0 0 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 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| 0.001810 0.000451 0.070777 0.024909 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.738507e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1699.5421589737 228 528 228 80 80 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.0371031999998 AuxInfo=1/0/N:13,15,18,19,11,20,9,16,17,12,14,10,2,1,3,8,5,6,7,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1/rA:26ClClFOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s6s7;s4;s4;s9;s8;s9;s5s11s12;s12s13;s1s10;s3s10;s16;s17;s2s18s19;s11;s13;s15;s18;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.550960 0.000000 5.187941 5.192248 0.000000 3.035266 6.029004 2.801683 0.000000 6.330179 8.208480 5.158805 4.862006 0.000000 8.296100 11.576540 7.341535 6.359769 4.204786 0.000000 8.106422 10.657982 6.968746 6.409578 2.540730 2.281640 0.000000 7.526052 10.501214 6.486669 5.644042 2.922384 1.282876 1.330979 0.000000 3.873445 6.922233 3.178728 1.410265 3.666950 5.003468 5.011186 4.238123 0.000000 2.778636 4.628660 2.411133 1.405565 5.133250 7.409113 7.094119 6.536759 2.441295 0.000000 4.353681 6.762631 3.366490 2.474720 2.388031 4.826778 4.211905 3.784506 1.402241 2.890839 0.000000 6.196749 9.212127 5.207737 4.201541 2.469747 2.369191 2.377122 1.443577 2.794675 5.112762 2.457930 0.000000 4.758581 8.271003 4.171934 2.382384 4.225306 4.179188 4.817721 3.748067 1.424740 3.689712 2.477062 2.441270 0.000000 5.547253 8.015826 4.460468 3.749419 1.367028 3.674072 2.797244 2.504360 2.432290 4.304722 1.416070 1.441231 2.858721 0.000000 5.852576 9.311009 5.081315 3.666646 3.754805 2.786269 3.666451 2.467826 2.425011 4.859130 2.846052 1.422457 1.393258 2.488107 0.000000 1.804049 4.086845 3.689885 2.452076 5.864657 8.345694 7.935208 7.447511 3.479779 1.413433 3.793805 6.051162 4.689138 5.171053 5.842426 0.000000 4.084445 4.072286 1.397450 2.456736 5.349861 7.905643 7.420192 6.978070 3.214922 1.415287 3.380111 5.616585 4.452321 4.700366 5.506387 2.419639 0.000000 2.782981 2.779650 4.205572 3.745962 6.669816 9.557973 8.935827 8.581460 4.738382 2.464406 4.832245 7.217479 6.020332 6.184874 7.136355 1.409942 2.808213 0.000000 4.635806 2.779462 2.414059 3.751950 6.209191 9.162753 8.467004 8.163810 4.543005 2.474261 4.506925 6.845555 5.831943 5.785780 6.854651 2.831762 1.402213 2.469561 0.000000 4.085804 1.811439 3.682714 4.218202 6.798715 9.896845 9.150511 8.873448 5.137483 2.817228 5.099427 7.535169 6.469941 6.423252 7.543347 2.419436 2.401045 1.409120 1.408994 0.000000 4.178887 5.870202 3.193547 2.777041 2.586671 5.785150 4.853175 4.657226 2.193714 2.628081 1.092548 3.440764 3.477780 2.157254 3.938450 3.349267 2.931674 4.144960 3.809134 4.309996 0.000000 4.844903 8.575956 4.522940 2.561395 5.316177 4.861616 5.799399 4.644017 2.177785 3.962466 3.450644 3.445439 1.092123 3.950087 2.178746 4.904298 4.782821 6.263364 6.165289 6.767763 4.363612 0.000000 6.683873 10.342903 5.985699 4.554131 4.631330 2.433722 3.978893 2.655612 3.431486 5.827672 3.938662 2.166669 2.173559 3.465530 1.093059 6.800102 6.484944 8.127865 7.856473 8.561279 5.030870 2.542173 0.000000 2.920557 2.922395 5.297611 4.626193 7.411779 10.336952 9.683541 9.360570 5.606099 3.451944 5.679552 8.022133 6.847896 6.986428 7.950406 2.178076 3.900265 1.092053 3.458991 2.185118 4.978896 7.060387 8.925554 0.000000 5.727829 2.941698 2.649237 4.623678 6.659593 9.670374 8.897508 8.663070 5.300635 3.457014 5.175712 7.411395 6.539603 6.343488 7.485655 3.923818 2.169474 3.466346 1.092183 2.196385 4.473314 6.891636 8.470464 4.372219 0.000000 7.185378 9.235545 6.004119 5.664441 1.031986 3.606101 1.619574 2.360157 4.368772 6.071833 3.232643 2.463290 4.649292 1.936639 3.877838 6.830439 6.304905 7.681766 7.204455 7.825780 3.587414 5.730250 4.568217 8.413047 7.622066 0.000000 C12H6Cl2FNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.0371031999998 AuxInfo=1/0/N:13,15,18,19,11,20,9,16,17,12,14,10,2,1,3,8,5,6,7,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1/rA:26ClClFOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s6s7;s4;s4;s9;s8;s9;s5s11s12;s12s13;s1s10;s3s10;s16;s17;s2s18s19;s11;s13;s15;s18;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5685193 0.1253771 0.1170681 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= 9870 NPrTT= 50522 LenC2= 8092 LenP2D= 25950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.99D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 213 213 213 213 213 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1834.73070703521 -1834.84240555448 -0.111698519271 -1834.92395748591 -0.081551931421 -1833.26410340292 1.659854082984 -1835.03176950442 -1.767666101497 -1835.10887447183 -0.077104967416 -1835.11683147911 -0.007957007277 -1835.12932611853 -0.012494639421 -1835.13507105420 -0.005744935665 -1835.13570391064 -0.000632856445 -1835.13573457512 -0.000030664474 -1835.13573812949 -0.000003554375 -1835.13586453134 -0.000126401849 -1835.13586462325 -0.000000091910 -1835.13586371250 0.000000910748 -1835.13586487566 -0.000001163162 -1835.13586497771 -0.000000102048 -1835.13586498024 -0.000000002531 -1835.13586498067 -0.000000000425 -1835.13586498069 -0.000000000024 -1835.13586498071 -0.000000000015 -1835.13586498 21 1.828568350472e+03 -7.727246282719e+03 2.363999908292e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956709. IVT= 177658 IEndB= 177658 NGot= 402653184 MDV= 61700856 LenX= 61700856 LenY= 61648431 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= 26106 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346787131. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.46D-14 1.23D-09 XBig12= 9.28D+02 2.05D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.46D-14 1.23D-09 XBig12= 4.17D+02 4.85D+00. 78 vectors produced by pass 2 Test12= 1.46D-14 1.23D-09 XBig12= 2.30D+00 1.79D-01. 78 vectors produced by pass 3 Test12= 1.46D-14 1.23D-09 XBig12= 5.44D-03 8.36D-03. 77 vectors produced by pass 4 Test12= 1.46D-14 1.23D-09 XBig12= 2.20D-06 1.83D-04. 26 vectors produced by pass 5 Test12= 1.46D-14 1.23D-09 XBig12= 3.32D-10 1.78D-06. 3 vectors produced by pass 6 Test12= 1.46D-14 1.23D-09 XBig12= 8.90D-14 5.52D-08. 1 vectors produced by pass 7 Test12= 1.46D-14 1.23D-09 XBig12= 2.97D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 419 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.673 -13.406 154.821 -11.207 11.445 118.386 562.148 -30.093 352.874 -35.530 67.357 266.725 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1754.500S 2017-10-17T10:32:51.000+02:00 -100.74134 -100.73761 -24.31873 -18.85425 -18.81496 -18.81437 -18.81332 -14.22550 -10.04246 -10.02524 -10.02218 -10.02017 -10.01672 -10.01410 -9.98992 -9.96614 -9.96602 -9.95532 -9.94465 -9.94400 -9.22008 -9.21654 -7.04643 -7.04265 -7.03199 -7.03123 -7.02844 -7.02796 -1.15066 -1.11993 -1.03873 -1.00669 -0.95971 -0.86646 -0.83287 -0.82642 -0.79448 -0.76914 -0.72640 -0.72369 -0.71668 -0.66187 -0.61077 -0.60678 -0.59438 -0.58233 -0.55561 -0.51374 -0.50918 -0.50466 -0.49247 -0.48227 -0.48084 -0.46756 -0.45068 -0.44258 -0.44054 -0.42743 -0.41371 -0.41237 -0.40415 -0.39864 -0.39399 -0.38493 -0.37032 -0.36575 -0.35652 -0.34185 -0.33755 -0.31522 -0.30537 -0.30283 -0.29860 -0.28116 -0.27212 -0.26421 -0.26052 -0.25703 -0.24864 -0.23715 -0.14960 -0.09228 -0.08908 -0.07614 -0.06931 -0.05326 -0.02766 0.01130 0.03385 0.04483 0.05427 0.06614 0.07144 0.09715 0.10631 0.11363 0.12556 0.12826 0.13496 0.15057 0.16230 0.17177 0.17656 0.19261 0.19720 0.21301 0.22731 0.23387 0.23534 0.24689 0.24786 0.26586 0.27798 0.28957 0.29990 0.30460 0.30674 0.30880 0.31243 0.31768 0.32760 0.33152 0.33689 0.34075 0.35079 0.35206 0.35294 0.36842 0.37294 0.38005 0.38435 0.38929 0.39353 0.41445 0.42630 0.44400 0.44920 0.45927 0.47125 0.47647 0.49683 0.49963 0.50856 0.52035 0.53100 0.54124 0.54412 0.57057 0.57603 0.57735 0.59396 0.60409 0.62079 0.63723 0.65044 0.65345 0.65658 0.66803 0.69232 0.69439 0.71609 0.71812 0.72835 0.73435 0.76180 0.77712 0.81670 0.82592 0.83700 0.85630 0.87399 0.88913 0.91263 0.92151 0.93203 0.93908 0.94497 0.97127 0.97972 0.98595 1.00448 1.01067 1.03916 1.04376 1.07618 1.09474 1.11914 1.14818 1.16643 1.21081 1.22192 1.32155 1.33483 1.38722 1.42126 1.52068 1.67944 1.74517 1.80155 1.93123 5.83874 5.84903 5.86806 5.87532 5.87773 5.88811 8.74294 8.84213 22.18598 22.23487 22.45791 22.48521 22.49713 22.53900 22.57811 22.59325 22.61018 22.66819 22.71660 22.72671 31.33691 41.43199 41.50133 41.53408 41.54604 52.95904 217.63742 217.75558 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl F O O O O N C C C C C C C C C C C C H H H H H H 0.017011 -0.012494 -0.167105 -0.259697 -0.381927 -0.191256 -0.278912 0.032189 0.420777 0.259356 -0.424413 0.259795 -0.367591 0.180377 -0.323975 -0.235153 0.311950 -0.224300 -0.347763 -0.072533 0.286689 0.273059 0.290740 0.288826 0.294148 0.372201 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 F O O O O N C C C C C C C C C C C C 0.017011 -0.012494 -0.167105 -0.259697 -0.009726 -0.191256 -0.278912 0.032189 0.420777 0.259356 -0.137724 0.259795 -0.094533 0.180377 -0.033235 -0.235153 0.311950 0.064526 -0.053615 -0.072533 0.00000 1.78091764e+00 4.46552949e-01 3.35386759e-01 2.90673371e+02 -1.34064404e+01 1.54821428e+02 -1.12065042e+01 1.14450733e+01 1.18385932e+02 -8.6501 -0.0017 -0.0015 0.0013 3.5239 5.9106 15.7929 27.9265 33.3633 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5295 27.7818 33.3429 88.1398 96.5376 106.2547 148.9065 163.7423 196.6717 210.7313 223.2442 236.9409 262.7107 295.5702 306.9557 320.4198 366.7616 384.1144 415.0834 442.7619 460.7473 486.7676 511.1997 526.4113 560.2201 568.4723 572.6324 605.2154 625.1532 655.8181 674.4020 702.9398 734.6970 750.5314 766.3344 818.4942 828.5387 848.3336 854.6075 856.5886 883.2493 892.9454 954.8887 974.1798 1057.9272 1070.7527 1113.9426 1134.1914 1153.3575 1187.6039 1194.7591 1224.4054 1246.3736 1276.9124 1312.0680 1359.8093 1373.4274 1391.8211 1418.4468 1445.0316 1466.7909 1502.3944 1571.8999 1579.1748 1591.0963 1630.5314 2865.1813 3176.1551 3182.0567 3190.3167 3193.0587 3195.1704 14.6354 8.6060 15.6521 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