Gaussian 09 GINC-KIMIK2067 CBGUSER 000119106 EM64L-G09RevD.01 22-Aug-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 266.48679999999985 0 1 AuxInfo=1/0/N:16,12,8,15,10,11,14,13,5,6,9,7,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s1s5;s5;s2s6;s6;s7;s8;s4s11s12;s3s10;s9;s14s15;s8;s10;s11;s12;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31238.inp" -scrdir="/scratch/" chk=000119106.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000119106 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 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 1.0078250 3 3 3 0 0 0 0 0 0 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 4 5 5 5 6 6 7 8 8 9 10 10 11 11 12 12 14 15 15 16 7 9 14 13 23 6 7 8 9 10 11 12 17 15 14 18 13 19 13 20 16 16 21 22 1.7297 1.7296 1.721 1.361 0.9726 1.4508 1.3948 1.3949 1.3949 1.3949 1.3948 1.3948 1.0877 1.3949 1.3949 1.0887 1.3948 1.0878 1.3949 1.0866 1.3949 1.3948 1.087 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|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 13 6 6 7 5 5 9 1 1 5 5 5 12 2 2 6 6 6 14 7 7 13 8 8 13 4 4 11 3 3 10 9 9 16 14 14 15 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 15 15 15 16 16 16 23 7 8 8 9 10 10 5 11 11 12 17 17 6 15 15 14 18 18 13 19 19 13 20 20 11 12 12 10 16 16 16 21 21 15 22 22 108.9413 121.8296 118.1687 120.0017 121.8083 118.2023 119.9894 121.9646 118.039 119.9964 120.0019 121.0932 118.9049 121.9914 118.0061 120.0024 120.0123 120.2826 119.7052 120.0042 120.2276 119.7682 119.9939 119.6705 120.3356 120.0241 119.9739 120.0019 120.0453 119.9655 119.9891 120.0014 120.9549 119.0437 120.0054 120.7937 119.2009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 9 9 1 1 5 5 5 5 17 17 2 2 6 6 6 6 18 18 7 7 19 19 8 8 20 20 3 3 10 10 9 9 21 21 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 11 12 9 10 9 10 1 11 1 11 12 17 12 17 2 15 2 15 14 18 14 18 13 19 13 19 13 20 13 20 16 21 16 21 3 16 3 16 4 12 4 12 4 11 4 11 15 22 15 22 14 22 14 22 0.0351 179.9841 -90.0438 89.9537 90.0024 -90.0001 0.0403 -179.9625 179.9933 -0.0094 179.9547 -0.0473 0.0 179.998 -0.0008 -179.9979 -179.9983 0.0047 -179.9927 -0.0192 0.0048 179.9783 -179.9885 -0.0091 0.0141 179.9935 0.0047 -179.9908 -179.9933 0.0111 179.9933 0.0119 -0.0095 -179.9909 179.9985 -0.0095 0.0248 -179.9832 179.9395 -0.0094 -0.04 -179.9889 -179.949 0.0 0.0465 179.9955 179.9967 -0.0113 0.0047 179.9967 0.0048 -179.9873 179.9866 -0.0055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 138 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 23 23 23 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= 7503 NPrTT= 36939 LenC2= 6529 LenP2D= 21053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.91D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00513 0.01722 0.01755 0.01926 0.02148 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02164 0.02165 0.02170 0.02206 0.02291 0.02636 0.13914 0.14685 0.15384 0.16000 0.16004 0.16019 0.16250 0.17495 0.19435 0.21170 0.22544 0.22909 0.23819 0.24577 0.24981 0.24998 0.25158 0.25899 0.26586 0.28003 0.31576 0.32668 0.34615 0.35009 0.35102 0.35153 0.35167 0.35978 0.37753 0.42253 0.42377 0.42706 0.42908 0.44430 0.46368 0.46464 0.46490 0.46560 0.47264 0.48167 0.51176 0.52825 0.57396 RFO step: Lambda=-8.86888587D-08. 1 2 3 0.00182257 0.00000129 0.00000000 0.00000080 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3.45452 3.44969 3.44370 2.64664 1.86967 2.82147 2.67462 2.69248 2.68106 2.68872 2.66115 2.65326 2.06788 2.66331 2.65313 2.06562 2.67327 2.07004 2.67306 2.06544 2.66102 2.66678 2.06622 2.06577 1.94615 2.15783 2.09433 2.03053 2.15359 2.08630 2.04274 2.10506 2.03207 2.14566 2.13607 2.06500 2.08210 2.10445 2.04196 2.13640 2.10178 2.08090 2.10048 2.07273 2.09212 2.11831 2.08154 2.12094 2.08070 2.14227 2.04108 2.09983 2.07624 2.07713 2.12980 2.09114 2.09439 2.09762 2.06449 2.11257 2.10611 0.00828 -3.13183 -2.13304 1.04545 1.04367 -2.06103 0.06605 -3.10684 -3.10948 0.00082 3.10462 -0.03037 -0.00435 -3.13934 0.06765 -3.10385 -3.10998 0.00170 3.10644 -0.02806 -0.00057 -3.13507 3.11489 -0.01852 0.00338 -3.13004 0.00356 -3.13719 3.13849 -0.00226 3.11276 -0.02053 0.00006 -3.13322 -3.13831 -0.00238 -0.00389 3.13204 3.13890 -0.00423 -0.01100 3.12906 3.14103 0.00088 -0.00138 -3.14153 3.14006 -0.00567 0.00413 3.14159 -0.00294 -3.14041 3.13033 -0.00714 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00002 0.00000 -0.00006 0.00001 -0.00004 0.00005 0.00005 0.00000 0.00003 0.00003 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00005 0.00005 0.00000 0.00000 -0.00002 0.00002 -0.00004 0.00004 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00006 -0.00016 0.00007 0.00005 0.00000 0.00009 -0.00001 0.00001 0.00002 0.00002 0.00007 -0.00002 -0.00001 0.00005 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00002 0.00014 -0.00018 0.00004 0.00010 -0.00018 0.00008 0.00006 -0.00001 -0.00004 0.00000 -0.00006 0.00006 0.00006 0.00001 -0.00006 -0.00007 -0.00003 0.00010 -0.00003 -0.00001 0.00004 -0.00004 0.00017 -0.00013 -0.00001 -0.00006 0.00006 0.00006 -0.00010 0.00004 -0.00001 0.00002 -0.00001 0.00002 -0.00006 0.00003 -0.00003 0.00000 -0.00229 -0.00225 -0.00234 -0.00230 -0.00037 -0.00023 -0.00032 -0.00019 0.00007 -0.00004 0.00002 -0.00008 -0.00038 -0.00027 -0.00042 -0.00031 0.00007 -0.00011 0.00011 -0.00007 0.00032 0.00033 0.00020 0.00020 0.00014 0.00008 0.00024 0.00018 0.00038 0.00039 0.00028 0.00028 0.00019 0.00013 0.00038 0.00032 0.00000 -0.00003 0.00000 -0.00003 -0.00016 -0.00014 -0.00010 -0.00008 -0.00024 -0.00023 -0.00018 -0.00018 -0.00002 -0.00002 -0.00003 -0.00003 0.00006 0.00018 -0.00014 -0.00001 0.00003 -0.00003 0.00009 -0.00010 0.00008 -0.00008 0.00000 0.00007 0.00001 0.00000 0.00004 0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00015 -0.00004 0.00011 -0.00007 -0.00001 0.00008 -0.00008 -0.00008 0.00002 0.00005 0.00003 -0.00004 0.00001 -0.00005 -0.00002 0.00007 0.00006 -0.00002 -0.00004 0.00001 0.00005 -0.00006 0.00005 -0.00011 0.00005 0.00000 0.00007 -0.00007 -0.00004 0.00005 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00011 0.00000 -0.00063 -0.00028 -0.00036 -0.00002 0.00014 -0.00001 -0.00011 -0.00026 -0.00007 -0.00029 0.00018 -0.00005 0.00025 0.00017 -0.00009 -0.00017 -0.00010 -0.00023 0.00023 0.00009 0.00004 -0.00011 0.00019 0.00004 -0.00003 -0.00027 0.00020 -0.00004 -0.00001 -0.00021 0.00007 -0.00013 -0.00025 -0.00019 -0.00012 -0.00006 -0.00013 -0.00003 0.00002 0.00013 0.00005 -0.00005 0.00028 0.00018 0.00015 0.00029 0.00008 0.00023 -0.00002 -0.00016 0.00018 0.00004 0.00001 0.00002 -0.00007 0.00004 0.00003 0.00007 0.00008 -0.00009 0.00010 -0.00006 0.00007 0.00005 0.00000 0.00005 0.00003 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00016 0.00010 -0.00008 -0.00003 0.00010 -0.00011 0.00000 -0.00002 0.00001 0.00001 0.00003 -0.00010 0.00007 0.00001 -0.00001 0.00001 -0.00001 -0.00005 0.00006 -0.00002 0.00003 -0.00001 0.00002 0.00006 -0.00008 -0.00001 0.00002 -0.00001 0.00002 -0.00004 0.00003 -0.00004 0.00003 0.00001 0.00002 -0.00005 0.00003 0.00008 0.00000 -0.00292 -0.00253 -0.00270 -0.00231 -0.00022 -0.00024 -0.00043 -0.00045 0.00000 -0.00033 0.00020 -0.00013 -0.00013 -0.00010 -0.00051 -0.00048 -0.00002 -0.00034 0.00034 0.00002 0.00037 0.00022 0.00039 0.00024 0.00011 -0.00019 0.00044 0.00014 0.00037 0.00018 0.00034 0.00015 -0.00006 -0.00006 0.00026 0.00026 -0.00013 -0.00005 0.00002 0.00010 -0.00011 -0.00019 0.00018 0.00010 -0.00009 0.00006 -0.00010 0.00005 -0.00004 -0.00019 0.00015 0.00000 3.45452 3.44970 3.44363 2.64667 1.86970 2.82154 2.67470 2.69240 2.68116 2.68866 2.66123 2.65331 2.06788 2.66336 2.65316 2.06562 2.67328 2.07002 2.67303 2.06542 2.66100 2.66680 2.06620 2.06577 1.94631 2.15793 2.09426 2.03049 2.15369 2.08619 2.04274 2.10504 2.03208 2.14567 2.13610 2.06490 2.08217 2.10446 2.04195 2.13641 2.10178 2.08085 2.10054 2.07271 2.09215 2.11830 2.08156 2.12100 2.08063 2.14227 2.04110 2.09982 2.07626 2.07709 2.12982 2.09110 2.09443 2.09763 2.06452 2.11252 2.10614 0.00836 -3.13182 -2.13596 1.04292 1.04097 -2.06335 0.06582 -3.10709 -3.10991 0.00036 3.10462 -0.03070 -0.00415 -3.13947 0.06753 -3.10395 -3.11048 0.00122 3.10642 -0.02840 -0.00023 -3.13505 3.11526 -0.01831 0.00377 -3.12980 0.00367 -3.13738 3.13893 -0.00212 3.11312 -0.02036 0.00041 -3.13307 -3.13837 -0.00243 -0.00363 3.13231 3.13877 -0.00428 -0.01098 3.12916 3.14092 0.00070 -0.00120 -3.14142 3.13997 -0.00561 0.00403 -3.14155 -0.00298 -3.14060 3.13048 -0.00714 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000017 0.008067 0.001823 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.994338e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 4 5 5 5 6 6 7 8 8 9 10 10 11 11 12 12 14 15 15 16 7 9 14 13 23 6 7 8 9 10 11 12 17 15 14 18 13 19 13 20 16 16 21 22 1.8281 1.8255 1.8223 1.4005 0.9894 1.4931 1.4153 1.4248 1.4188 1.4228 1.4082 1.404 1.0943 1.4094 1.404 1.0931 1.4146 1.0954 1.4145 1.093 1.4082 1.4112 1.0934 1.0932 -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 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 13 6 6 7 5 5 9 1 1 5 5 5 12 2 2 6 6 6 14 7 7 13 8 8 13 4 4 11 3 3 10 9 9 16 14 14 15 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 15 15 15 16 16 16 23 7 8 8 9 10 10 5 11 11 12 17 17 6 15 15 14 18 18 13 19 19 13 20 20 11 12 12 10 16 16 16 21 21 15 22 22 111.506 123.6344 119.9965 116.3406 123.3914 119.5361 117.0406 120.6113 116.4288 122.9372 122.3878 118.3158 119.2953 120.5762 116.9959 122.4069 120.4233 119.2269 120.3486 118.7585 119.8695 121.3703 119.2637 121.5207 119.2156 122.7433 116.9453 120.3114 118.9598 119.0109 122.0285 119.8134 119.9998 120.185 118.2868 121.0414 120.6714 -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 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 23 23 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 9 9 1 1 5 5 5 5 17 17 2 2 6 6 6 6 18 18 7 7 19 19 8 8 20 20 3 3 10 10 9 9 21 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 13 13 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 11 12 9 10 9 10 1 11 1 11 12 17 12 17 2 15 2 15 14 18 14 18 13 19 13 19 13 20 13 20 16 21 16 21 3 16 3 16 4 12 4 12 4 11 4 11 15 22 15 22 14 22 14 0.4744 -179.4404 -122.2141 59.8997 59.7977 -118.0885 3.7843 -178.0089 -178.1599 0.0469 177.8817 -1.7402 -0.2493 -179.8711 3.8763 -177.8375 -178.1885 0.0977 177.9859 -1.6077 -0.0326 -179.6262 178.4703 -1.0614 0.1938 -179.3379 0.204 -179.7479 179.8223 -0.1296 178.3478 -1.1765 0.0037 -179.5205 -179.812 -0.1361 -0.223 179.453 179.8455 -0.2424 -0.6301 179.282 179.9677 0.0507 -0.0793 -179.9963 179.9123 -0.3246 0.2365 -180.0004 -0.1684 -179.9324 179.3549 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.48679999999985 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5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74382 1.22404 0.97458 1.00946 1.08915 0.92655 1.80015 1.80221 1.78636 0.22701 0.22735 0.22810 0.89607 0.91644 0.72109 0.86897 0.94987 0.59956 0.74382 1.22404 0.97454 1.00951 1.08915 0.92455 1.79832 1.78823 1.80219 0.22715 0.22797 0.22739 0.87285 0.74477 0.91589 0.82988 0.63492 0.95142 0.74381 1.22405 0.97434 1.00988 1.08819 0.92277 1.79713 1.78953 1.80235 0.22727 0.22780 0.22755 0.85761 0.76194 0.91622 0.81304 0.65690 0.96151 1.13224 0.85948 0.94815 0.88221 1.03995 1.31186 1.13208 0.26433 0.51778 0.31756 1.17421 0.81380 0.74792 0.37666 0.91537 0.83172 0.91475 -0.14023 0.22390 -0.27524 1.17426 0.81376 0.75380 0.36664 0.92969 0.91582 0.79768 -0.13502 -0.28924 0.22242 1.17435 0.81378 0.74233 0.70086 0.92808 0.84144 0.82981 0.09404 0.24932 -0.02794 1.17437 0.81397 0.75530 0.52528 0.92842 0.76043 0.93710 0.06394 0.22928 0.13322 1.17434 0.81379 0.74224 0.70131 0.91505 0.84400 0.84698 0.09592 0.00380 0.25846 1.17434 0.81391 0.75178 0.52086 0.90942 0.94739 0.78091 -0.00565 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0 0 0 0 266.48679999999985 AuxInfo=1/0/N:16,12,8,15,10,11,14,13,5,6,9,7,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s1s5;s5;s2s6;s6;s7;s8;s4s11s12;s3s10;s9;s14s15;s8;s10;s11;s12;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.059286 0.000000 5.349108 6.425558 0.000000 5.228088 6.397606 9.163636 0.000000 2.824886 3.187106 5.298601 4.258166 0.000000 3.191677 2.824929 4.123236 5.749452 1.493059 0.000000 1.828051 4.220115 5.810994 3.733749 1.415350 2.563866 0.000000 4.122168 3.318448 6.299543 3.687876 1.424800 2.527126 2.413052 0.000000 4.228084 1.825495 4.601564 6.637543 2.563927 1.418757 3.691939 3.220656 0.000000 3.318493 4.125869 2.787413 6.564974 2.519540 1.422807 3.213849 3.597624 2.423359 0.000000 2.759788 5.125180 7.092284 2.471015 2.480667 3.863538 1.408222 2.814825 4.923733 4.537584 0.000000 4.632648 4.396204 7.498170 2.399542 2.478810 3.832453 2.806099 1.404043 4.569792 4.814995 2.453954 0.000000 4.086664 5.191302 7.841866 1.400539 2.858862 4.351005 2.429231 2.431848 5.273017 5.193666 1.414632 1.414521 0.000000 4.396500 4.603345 1.822328 7.949373 3.812128 2.453288 4.557818 4.801998 2.779262 1.403977 5.914416 6.101524 6.569793 0.000000 5.132545 2.766668 4.100071 8.021589 3.861223 2.478387 4.922777 4.544030 1.409363 2.821977 6.229514 5.924632 6.646312 2.420283 0.000000 5.214760 4.094875 2.791554 8.614947 4.363674 2.871456 5.289003 5.213713 2.440381 2.459883 6.662802 6.596576 7.218451 1.408151 1.411200 0.000000 4.991931 3.061766 6.311120 4.559345 2.169465 2.710642 3.405152 1.094276 3.044244 3.774569 3.909099 2.161560 3.422080 4.764814 4.228171 4.977602 0.000000 3.071041 4.999591 2.912365 6.267895 2.714767 2.176685 3.050150 3.781765 3.418416 1.093080 4.233279 4.789353 4.970297 2.171814 3.914996 3.445819 4.143389 0.000000 2.851522 6.029093 7.650340 2.753131 3.462130 4.735405 2.172447 3.910044 5.811671 5.265533 1.095416 3.454482 2.194191 6.612891 7.068118 7.427176 5.004310 4.849590 0.000000 5.725143 4.928581 8.328182 2.599386 3.472448 4.710572 3.899000 2.184158 5.299497 5.704171 3.437662 1.092984 2.169038 6.929838 6.614357 7.347658 2.511007 5.706854 4.351583 0.000000 6.038315 2.866561 4.968127 8.756165 4.735707 3.461014 5.813156 5.274988 2.173202 3.915265 7.071090 6.623788 7.413835 3.417953 1.093396 2.176838 4.847456 5.008318 7.917420 7.227965 0.000000 6.162709 4.947973 2.930257 9.706691 5.456697 3.964603 6.359549 6.280374 3.435884 3.450021 7.741655 7.670203 8.310721 2.182986 2.181824 1.093160 5.980198 4.347075 8.481821 8.393093 2.518602 0.000000 5.163455 7.000229 9.475419 0.989389 4.740007 6.220666 3.936954 4.416314 7.174600 6.948234 2.542708 3.246378 1.989064 8.345331 8.546388 9.079389 5.370890 6.566434 2.403731 3.573198 9.311775 10.169152 0.000000 0.5437053 0.2397353 0.1942209 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= 190 190 190 190 190 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 7503 NPrTT= 36939 LenC2= 6489 LenP2D= 20762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.62D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 190 190 190 190 190 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1915.61146999300 -1915.67413295653 -0.062662963535 -1915.86724661020 -0.193113653671 -1915.86101282378 0.006233786428 -1915.88958790024 -0.028575076461 -1915.89543242306 -0.005844522823 -1915.89551112028 -0.000078697221 -1915.89554659869 -0.000035478409 -1915.89554870179 -0.000002103101 -1915.89572265827 -0.000173956475 -1915.89572297652 -0.000000318256 -1915.89572282903 0.000000147488 -1915.89572313960 -0.000000310562 -1915.89572314531 -0.000000005710 -1915.89572314546 -0.000000000156 -1915.89572314559 -0.000000000131 -1915.89572314556 0.000000000037 -1915.89572315 17 1.910592980521e+03 -7.239021346353e+03 2.056854665029e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153335. IVT= 138584 IEndB= 138584 NGot= 402653184 MDV= 208440050 LenX= 208440050 LenY= 208400405 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.85081667e-01 6.77062261e-03 8.40631843e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.019354400 0.002158737 0.034777133 -0.023755584 0.032568508 0.000125703 0.025591292 -0.037572542 0.000074110 -0.023775408 -0.002539247 -0.016419852 0.002506068 0.002217821 -0.000272404 0.003576333 -0.001112193 0.003273956 -0.021703460 -0.002326159 -0.022816918 -0.012724632 -0.001782679 -0.005693654 0.022213615 -0.015465171 -0.000153820 0.006034694 -0.010567919 -0.000520665 -0.000042330 -0.000207193 0.011062864 -0.004026826 -0.000642293 -0.018428208 0.015519607 0.001773676 0.001302970 -0.016740585 0.024130535 -0.000328474 0.007594577 0.005751124 -0.000137168 0.011891937 0.003125409 0.000153015 0.004616309 0.000725705 -0.001817363 -0.003213433 -0.002401474 0.000261026 -0.002202977 -0.000262956 0.006610900 -0.004968992 -0.000517865 -0.003107158 0.000767462 0.005003452 0.000009655 0.005224206 -0.000893962 0.000076590 -0.011736272 -0.001163314 0.011967762 0.037572542 0.012349303 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1915.91641526028 -1915.91645213261 -0.000036872324 -1915.91645207330 0.000000059303 -1915.91645232866 -0.000000255352 -1915.91645238108 -0.000000052421 -1915.91645238792 -0.000000006843 -1915.91645238814 -0.000000000220 -1915.91645238822 -0.000000000083 -1915.91645238825 -0.000000000025 -1915.91645239 9 1.909376654337e+03 -7.167725411319e+03 2.021943887347e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153335. IVT= 138584 IEndB= 138584 NGot= 402653184 MDV= 208440050 LenX= 208440050 LenY= 208400405 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 -100.713097 -100.712542 -100.710726 -18.812621 -9.992528 -9.984258 -9.981972 -9.979668 -9.952523 -9.942317 -9.937559 -9.937126 -9.935499 -9.933895 -9.930731 -9.922198 -9.192103 -9.191538 -9.189720 -7.017910 -7.017371 -7.015572 -7.004221 -7.003660 -7.003658 -7.003058 -7.001710 -7.001354 -0.991492 -0.838109 -0.820224 -0.799804 -0.771115 -0.757094 -0.730511 -0.692155 -0.682107 -0.663615 -0.599278 -0.583255 -0.558913 -0.543217 -0.512655 -0.482918 -0.462199 -0.450461 -0.443152 -0.419416 -0.412179 -0.398662 -0.398370 -0.382351 -0.379909 -0.369804 -0.351258 -0.345199 -0.342712 -0.332170 -0.322759 -0.321087 -0.292153 -0.281601 -0.276682 -0.276249 -0.274152 -0.253276 -0.238124 -0.226024 -0.212705 -0.075106 -0.062444 -0.057762 -0.042145 -0.030292 -0.021676 -0.019979 0.015732 0.068315 0.082719 0.098945 0.112901 0.125947 0.131444 0.139347 0.145419 0.155720 0.167513 0.174929 0.187423 0.204209 0.206693 0.224832 0.241531 0.258735 0.263623 0.270922 0.283541 0.302476 0.314265 0.316062 0.320689 0.329499 0.337328 0.338543 0.348867 0.355816 0.361639 0.364850 0.371158 0.371987 0.382682 0.387364 0.389529 0.396370 0.403951 0.414554 0.427074 0.431728 0.444763 0.456045 0.460904 0.476876 0.484736 0.503898 0.514846 0.537426 0.544954 0.551702 0.576724 0.593334 0.606869 0.616563 0.629702 0.641209 0.666691 0.673895 0.685464 0.690221 0.705802 0.718854 0.727343 0.742808 0.761324 0.761990 0.805959 0.820047 0.839886 0.853845 0.870398 0.891575 0.911804 0.929854 0.932533 0.969020 0.984780 1.007635 1.013004 1.039128 1.058197 1.089486 1.145134 1.154764 1.164151 1.172864 1.215241 1.257952 1.331982 1.410728 1.435351 1.701467 5.868633 5.877023 5.884706 5.896510 5.900972 5.902428 5.907540 5.933494 5.935620 8.783371 8.839506 8.855460 22.212976 22.393493 22.488063 22.528704 22.558940 22.574578 22.639810 22.650284 22.665665 22.679769 22.759667 22.762018 41.498825 217.684771 217.746272 217.764123 137.016839 137.016846 137.016885 29.116795 15.957322 15.955629 15.955480 15.956251 15.954157 15.953768 15.954449 15.955039 15.953584 15.953648 15.954702 15.954413 21.398165 21.398179 21.398122 20.479104 20.479076 20.478997 20.497376 20.497664 20.497400 20.497755 20.497620 20.497666 2.583836 1.754627 1.943311 2.510633 2.323270 2.601183 1.697688 1.823638 1.980163 2.275353 1.657927 1.530138 1.645031 1.805512 1.604298 1.601407 1.337243 1.459751 1.478661 1.472825 1.485669 1.656102 1.943696 1.262204 1.458498 1.240990 1.757341 1.830283 1.612220 1.749985 1.745631 2.039774 1.784180 2.288470 2.333370 2.210453 2.360419 1.416007 1.584058 1.882133 1.717416 1.543921 1.562726 1.533466 1.967355 2.392426 2.736082 2.737915 1.468215 1.820304 1.851059 1.665447 1.395673 1.313135 1.296393 1.377518 1.568372 1.745885 1.144473 1.795744 1.228499 1.169721 1.114374 1.364554 1.723542 1.340111 1.378616 1.352028 1.352337 1.446290 1.881396 1.817607 1.443071 1.609385 1.942916 1.650942 1.558162 1.794593 1.788226 1.906842 2.112306 1.988011 1.859949 1.823846 1.904189 1.812702 1.786385 2.023844 2.328904 2.147056 1.900844 1.853429 1.983240 1.817015 2.083374 2.153134 2.594366 2.515399 2.450097 2.432655 2.351324 2.935162 2.693069 3.035703 2.556775 3.027139 2.854545 2.722992 2.777422 3.032427 2.919559 2.826433 2.610305 2.995340 2.673011 2.875787 2.808824 2.846469 2.890190 2.800830 2.886519 2.818479 2.861778 3.001085 3.008081 3.022412 2.924243 3.016006 3.145475 2.950378 2.997608 3.459939 3.325745 2.691980 3.141418 3.237049 3.149623 2.768273 3.128783 2.988256 3.048974 5.071618 16.518459 16.518319 16.517331 16.543030 16.562062 16.576720 16.567534 16.513191 16.514123 34.857542 34.881819 34.888125 57.409181 57.403694 57.406977 57.406048 57.405515 57.404147 57.404051 57.398079 57.393827 57.397381 57.381298 57.386308 105.845696 561.902656 561.970881 561.990887 1.909376654337D+03 PT3304S 2017-08-22T17:42:44.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl Cl O C C C C C C C C C C C C H H H H H H H 0.009215 0.013410 -0.001878 -0.405634 0.417155 0.450172 -0.346081 -0.321309 -0.395876 -0.326966 -0.416671 -0.373882 0.337656 -0.163093 -0.188036 -0.206426 0.260037 0.276998 0.244409 0.259849 0.260019 0.259113 0.357820 0.00000 -9.98426 -9.98197 -9.97967 -9.95252 -9.94232 -9.93756 -9.93713 -9.93550 -9.93389 -9.93073 -9.92220 -9.19210 -9.19154 -9.18972 -7.01791 -7.01737 -7.01557 -7.00422 -7.00366 -7.00366 -7.00306 -7.00171 -7.00135 -0.99149 -0.83811 -0.82022 -0.79980 -0.77112 -0.75709 -0.73051 -0.69215 -0.68211 -0.66362 -0.59928 -0.58326 -0.55891 -0.54322 -0.51266 -0.48292 -0.46220 -0.45046 -0.44315 -0.41942 -0.41218 -0.39866 -0.39837 -0.38235 -0.37991 -0.36980 -0.35126 -0.34520 -0.34271 -0.33217 -0.32276 -0.32109 -0.29215 -0.28160 -0.27668 -0.27625 -0.27415 -0.25328 -0.23812 -0.22602 -0.21271 -0.07511 -0.06244 -0.05776 -0.04214 -0.03029 -0.02168 -0.01998 0.01573 0.06831 0.08272 0.09894 0.11290 0.12595 0.13144 0.13935 0.14542 0.15572 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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 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 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74384 1.22401 0.97482 1.00986 1.08986 0.93066 1.79948 1.80186 1.78606 0.22735 0.22771 0.22867 0.88375 0.90828 0.71029 0.88404 0.96066 0.64870 0.74384 1.22401 0.97480 1.00988 1.09009 0.92833 1.79813 1.78761 1.80168 0.22746 0.22852 0.22773 0.86659 0.73038 0.90580 0.85644 0.67346 0.95784 0.74383 1.22402 0.97465 1.01027 1.08897 0.92912 1.79684 1.78896 1.80167 0.22771 0.22838 0.22788 0.84885 0.74787 0.90440 0.84471 0.70160 0.96179 1.13231 0.85944 0.94948 0.89787 1.01515 1.29297 1.14655 0.27016 0.50550 0.35556 1.17428 0.81389 0.74633 0.42567 0.89514 0.83175 0.89447 -0.13287 0.20334 -0.27800 1.17434 0.81386 0.75237 0.41696 0.90745 0.89409 0.80058 -0.13021 -0.29847 0.21169 1.17450 0.81378 0.74161 0.74080 0.90678 0.83314 0.78624 0.08531 0.24158 -0.02467 1.17441 0.81399 0.75602 0.54442 0.92176 0.76502 0.91578 0.05573 0.22986 0.13772 1.17448 0.81381 0.74021 0.74311 0.89728 0.80039 0.83596 0.09990 0.00506 0.25159 1.17437 0.81394 0.75321 0.54239 0.90361 0.93210 0.78124 -0.01299 0.21483 0.22122 1.17428 0.81410 0.74178 0.53048 0.89854 0.83520 0.91482 0.10371 0.25697 0.13037 1.17433 0.81413 0.74967 0.53877 0.91832 0.79972 0.91590 0.08209 0.23025 0.13978 1.17448 0.81404 0.77744 0.32079 0.76080 0.81282 0.94946 -0.01153 0.17165 -0.07994 1.17449 0.81398 0.74916 0.64471 0.89613 0.81300 0.82893 -0.02211 -0.03113 0.23323 1.17438 0.81407 0.75436 0.51535 0.89977 0.93542 0.78055 -0.03292 0.13449 0.22494 1.17438 0.81410 0.75425 0.53431 0.95187 0.88511 0.77835 0.16246 -0.04179 0.21136 0.51383 0.22621 0.50987 0.20633 0.50883 0.23788 0.50993 0.22957 0.51037 0.22821 0.51039 0.22595 0.48302 0.15600 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 Cl Cl Cl O C C C C C C C C C C C C H H H H H H H -0.039909 -0.032582 -0.051527 -0.424980 0.425998 0.457352 -0.299085 -0.314720 -0.361801 -0.323925 -0.400250 -0.362971 0.309991 -0.100389 -0.200412 -0.224388 0.259961 0.283803 0.253283 0.260493 0.261421 0.263654 0.360982 0.00000 -5.65404071e-01 -2.85083664e-02 -8.42477291e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4371 -0.0725 -0.2141 1.4548 -98.5596 -116.2872 -112.5164 10.4691 -9.5713 -2.4161 10.5615 -7.1661 -3.3953 10.4691 -9.5713 -2.4161 -111.8049 11.5584 -58.3743 -29.7453 16.1540 25.1919 -44.2780 6.2240 -14.1010 8.8949 -4260.6983 -1455.4668 -927.6977 374.6930 -338.6180 149.3311 250.6237 -10.4922 247.6819 -1023.5136 -920.2092 -410.1827 27.7140 -24.3795 42.5561 0 -1915.9164524 4.307E-9 2.238E-5 7.8521882,-5.3278342,-2.524354,7.783499,-7.116051,-1.7962961 C01 [X(C12H7Cl3O1)] -0.5654041 -0.0285084 -0.0842477 @ 0.000025458 -0.000013755 -0.000021713 -0.000023388 -0.000015701 -0.000018050 -0.000009945 0.000032077 -0.000008113 0.000011378 -0.000011602 0.000009482 -0.000036462 0.000008761 -0.000024131 0.000034013 -0.000004084 0.000030115 0.000008771 -0.000014632 0.000011640 0.000065250 -0.000023693 0.000032435 0.000008223 0.000007610 -0.000017097 -0.000055307 0.000005977 -0.000031272 -0.000038827 0.000002296 0.000027607 -0.000037053 -0.000027626 0.000010480 -0.000002102 0.000014930 -0.000050530 0.000051257 0.000000936 0.000002637 0.000027900 0.000050750 0.000005112 -0.000002693 -0.000024425 0.000010878 0.000012821 0.000018134 0.000009442 -0.000009944 0.000007258 0.000014218 0.000000082 0.000002416 -0.000009300 -0.000005600 -0.000000718 0.000012966 -0.000002221 -0.000005743 0.000003234 -0.000003405 -0.000002236 -0.000003885 -0.000018205 -0.000006931 0.000003842 266.48679999999985 AuxInfo=1/0/N:16,12,8,15,10,11,14,13,5,6,9,7,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s1s5;s5;s2s6;s6;s7;s8;s4s11s12;s3s10;s9;s14s15;s8;s10;s11;s12;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000119106 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C12H7Cl3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.48679999999985 0 1 AuxInfo=1/0/N:16,12,8,15,10,11,14,13,5,6,9,7,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s1s5;s5;s2s6;s6;s7;s8;s4s11s12;s3s10;s9;s14s15;s8;s10;s11;s12;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32133.inp" -scrdir="/scratch/" chk=000119106-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 000119106 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 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 1.0078250 3 3 3 0 0 0 0 0 0 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 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| 0.000124 0.000043 0.024607 0.006009 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.856018e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1320.4884327269 198 448 198 69 69 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 23 23 23 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 0 266.48679999999985 AuxInfo=1/0/N:16,12,8,15,10,11,14,13,5,6,9,7,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s1s5;s5;s2s6;s6;s7;s8;s4s11s12;s3s10;s9;s14s15;s8;s10;s11;s12;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.059286 0.000000 5.349108 6.425558 0.000000 5.228088 6.397606 9.163636 0.000000 2.824886 3.187106 5.298601 4.258167 0.000000 3.191677 2.824929 4.123235 5.749452 1.493058 0.000000 1.828051 4.220115 5.810994 3.733749 1.415350 2.563866 0.000000 4.122168 3.318449 6.299542 3.687877 1.424800 2.527125 2.413052 0.000000 4.228084 1.825495 4.601563 6.637543 2.563926 1.418757 3.691939 3.220656 0.000000 3.318492 4.125868 2.787413 6.564973 2.519539 1.422806 3.213849 3.597623 2.423358 0.000000 2.759787 5.125181 7.092284 2.471015 2.480667 3.863539 1.408221 2.814826 4.923734 4.537584 0.000000 4.632648 4.396204 7.498170 2.399542 2.478810 3.832453 2.806099 1.404044 4.569792 4.814995 2.453954 0.000000 4.086663 5.191302 7.841866 1.400539 2.858862 4.351005 2.429230 2.431848 5.273017 5.193665 1.414633 1.414521 0.000000 4.396501 4.603345 1.822328 7.949373 3.812128 2.453288 4.557819 4.801998 2.779262 1.403977 5.914416 6.101524 6.569793 0.000000 5.132544 2.766668 4.100070 8.021588 3.861222 2.478387 4.922777 4.544030 1.409363 2.821977 6.229514 5.924631 6.646312 2.420283 0.000000 5.214761 4.094875 2.791553 8.614947 4.363674 2.871456 5.289004 5.213712 2.440381 2.459883 6.662802 6.596576 7.218451 1.408151 1.411200 0.000000 4.991931 3.061766 6.311120 4.559346 2.169466 2.710643 3.405153 1.094276 3.044244 3.774570 3.909100 2.161561 3.422080 4.764814 4.228171 4.977602 0.000000 3.071041 4.999591 2.912365 6.267895 2.714767 2.176685 3.050150 3.781764 3.418416 1.093080 4.233279 4.789353 4.970297 2.171815 3.914996 3.445819 4.143389 0.000000 2.851522 6.029093 7.650340 2.753131 3.462130 4.735405 2.172446 3.910045 5.811671 5.265533 1.095415 3.454482 2.194191 6.612891 7.068118 7.427176 5.004311 4.849590 0.000000 5.725142 4.928580 8.328182 2.599386 3.472448 4.710572 3.899000 2.184158 5.299496 5.704170 3.437663 1.092984 2.169038 6.929837 6.614357 7.347658 2.511007 5.706853 4.351583 0.000000 6.038314 2.866561 4.968127 8.756164 4.735707 3.461014 5.813156 5.274988 2.173202 3.915264 7.071090 6.623788 7.413834 3.417953 1.093396 2.176838 4.847456 5.008318 7.917420 7.227965 0.000000 6.162709 4.947973 2.930257 9.706691 5.456696 3.964603 6.359549 6.280374 3.435884 3.450021 7.741655 7.670203 8.310720 2.182985 2.181824 1.093160 5.980198 4.347075 8.481821 8.393092 2.518601 0.000000 5.163454 7.000230 9.475419 0.989390 4.740007 6.220666 3.936954 4.416315 7.174600 6.948234 2.542708 3.246379 1.989064 8.345331 8.546388 9.079390 5.370891 6.566433 2.403731 3.573199 9.311775 10.169152 0.000000 C12H7Cl3O 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 0 266.48679999999985 AuxInfo=1/0/N:16,12,8,15,10,11,14,13,5,6,9,7,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s1s5;s5;s2s6;s6;s7;s8;s4s11s12;s3s10;s9;s14s15;s8;s10;s11;s12;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.5437053 0.2397353 0.1942209 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= 7503 NPrTT= 36939 LenC2= 6489 LenP2D= 20762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.62D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 189 189 189 189 189 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1915.67077801290 -1915.71716931499 -0.046391302085 -1915.89174854683 -0.174579231842 -1915.88583876099 0.005909785839 -1915.90868145189 -0.022842690899 -1915.91628347983 -0.007602027938 -1915.91636015894 -0.000076679109 -1915.91638568715 -0.000025528217 -1915.91638883504 -0.000003147886 -1915.91643890450 -0.000050069464 -1915.91643855645 0.000000348052 -1915.91643904157 -0.000000485121 -1915.91643931219 -0.000000270618 -1915.91643934016 -0.000000027966 -1915.91643934205 -0.000000001897 -1915.91643934220 -0.000000000151 -1915.91643934217 0.000000000037 -1915.91643934223 -0.000000000059 -1915.91643934 18 1.909376802082e+03 -7.167725914247e+03 2.021944240096e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153655. IVT= 138904 IEndB= 138904 NGot= 402653184 MDV= 208439730 LenX= 208439730 LenY= 208400085 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= 19701 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198021891. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.24D-14 1.39D-09 XBig12= 4.94D+02 1.31D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.24D-14 1.39D-09 XBig12= 8.20D+01 1.32D+00. 69 vectors produced by pass 2 Test12= 1.24D-14 1.39D-09 XBig12= 5.62D-01 1.04D-01. 69 vectors produced by pass 3 Test12= 1.24D-14 1.39D-09 XBig12= 7.02D-04 3.15D-03. 65 vectors produced by pass 4 Test12= 1.24D-14 1.39D-09 XBig12= 2.21D-07 4.42D-05. 14 vectors produced by pass 5 Test12= 1.24D-14 1.39D-09 XBig12= 2.30D-11 4.47D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.39D-09 XBig12= 4.55D-15 8.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 358 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.716 -7.510 157.187 7.674 -5.968 97.576 422.095 -22.415 316.195 22.210 -20.190 175.525 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1215.300S 2017-08-22T17:47:58.000+02:00 -100.71309 -100.71253 -100.71072 -18.81262 -9.99253 -9.98426 -9.98197 -9.97967 -9.95252 -9.94232 -9.93755 -9.93712 -9.93549 -9.93390 -9.93074 -9.92220 -9.19210 -9.19153 -9.18972 -7.01790 -7.01736 -7.01557 -7.00421 -7.00365 -7.00365 -7.00305 -7.00171 -7.00135 -0.99149 -0.83811 -0.82023 -0.79980 -0.77112 -0.75709 -0.73051 -0.69215 -0.68210 -0.66361 -0.59928 -0.58325 -0.55891 -0.54322 -0.51266 -0.48291 -0.46220 -0.45046 -0.44315 -0.41941 -0.41218 -0.39866 -0.39837 -0.38235 -0.37991 -0.36980 -0.35126 -0.34520 -0.34271 -0.33217 -0.32276 -0.32109 -0.29215 -0.28160 -0.27668 -0.27625 -0.27415 -0.25327 -0.23812 -0.22602 -0.21270 -0.07510 -0.06244 -0.05776 -0.04215 -0.03029 -0.02167 -0.01998 0.01573 0.06831 0.08272 0.09894 0.11291 0.12595 0.13144 0.13934 0.14542 0.15572 0.16751 0.17493 0.18743 0.20420 0.20669 0.22483 0.24153 0.25870 0.26361 0.27091 0.28353 0.30248 0.31429 0.31606 0.32066 0.32949 0.33732 0.33855 0.34887 0.35582 0.36165 0.36485 0.37116 0.37199 0.38268 0.38738 0.38953 0.39636 0.40392 0.41456 0.42708 0.43173 0.44479 0.45609 0.46092 0.47688 0.48475 0.50391 0.51485 0.53745 0.54496 0.55173 0.57674 0.59336 0.60687 0.61657 0.62975 0.64122 0.66670 0.67389 0.68549 0.69024 0.70582 0.71885 0.72735 0.74281 0.76135 0.76203 0.80594 0.82008 0.83992 0.85385 0.87041 0.89157 0.91182 0.92985 0.93252 0.96901 0.98477 1.00764 1.01301 1.03912 1.05819 1.08950 1.14513 1.15476 1.16415 1.17285 1.21522 1.25795 1.33199 1.41072 1.43535 1.70149 5.86867 5.87706 5.88473 5.89652 5.90101 5.90244 5.90755 5.93350 5.93565 8.78339 8.83953 8.85547 22.21298 22.39349 22.48806 22.52870 22.55894 22.57458 22.63981 22.65029 22.66567 22.67977 22.75967 22.76202 41.49882 217.68478 217.74628 217.76413 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 Cl Cl Cl O C C C C C C C C C C C C H H H H H H H -0.040008 -0.032562 -0.051544 -0.425005 0.425927 0.457419 -0.298826 -0.314749 -0.361815 -0.323988 -0.400540 -0.362873 0.310093 -0.100365 -0.200402 -0.224382 0.259973 0.283814 0.253324 0.260461 0.261420 0.263650 0.360979 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 Cl Cl Cl O C C C C C C C C C C C C -0.040008 -0.032562 -0.051544 -0.064026 0.425927 0.457419 -0.298826 -0.054776 -0.361815 -0.040174 -0.147215 -0.102413 0.310093 -0.100365 0.061018 0.039268 0.00000 -5.62341631e-01 -3.35017770e-02 -1.01483821e-01 2.32716078e+02 -7.50974892e+00 1.57186849e+02 7.67364627e+00 -5.96763470e+00 9.75762619e+01 -3.5916 -0.0016 0.0011 0.0017 1.3977 8.6816 30.3810 49.1133 67.8649 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 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 30.3245 49.1087 67.8533 90.3419 144.9860 158.9192 185.1074 212.1258 245.9216 294.3859 296.1717 311.9158 327.8001 364.4091 397.9131 415.1924 431.7920 458.7682 474.3468 527.5397 562.0373 584.2649 593.8516 665.5220 675.6641 707.7945 727.9655 772.9385 809.5417 823.0250 835.3145 868.0045 890.5242 944.9188 958.3933 987.5346 1023.2441 1073.5140 1084.5938 1123.0649 1134.0696 1148.0732 1222.9058 1243.1162 1278.7312 1285.7894 1349.0881 1366.6441 1382.0027 1415.5183 1444.2045 1499.7037 1555.7896 1575.1476 1596.7216 1623.6437 3147.0473 3155.2714 3164.6573 3173.8020 3182.9602 3184.0216 3582.5775 13.9272 8.1545 7.3572 11.3550 5.6434 15.5378 7.4553 8.8585 7.9938 8.2072 6.9746 18.4828 5.9023 1.1407 8.0404 4.6393 3.3609 3.7850 4.5793 8.5344 7.6369 4.9137 3.4795 7.0177 7.5234 4.0395 3.9199 7.2991 1.3479 1.4049 1.5915 7.5420 1.4514 1.3415 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