Gaussian 09 GINC-KIMIK2025 CBGUSER 000050891 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 356.84639999999985 0 1 AuxInfo=1/0/N:12,16,9,10,7,8,18,14,13,11,17,15,6,3,2,1,5,4/E:(3,4)(8,9)(14,15)/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:22ClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s7;s7;s1s8;s8;s2s10;s3s9;s4s11;s12;s5s13s14;s6s15s16;s9;s10;s12;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6283.inp" -scrdir="/scratch/" chk=000050891.chk nprocshared=4 mem=7GB #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 000050891 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 11 12 12 13 14 15 16 16 11 13 14 15 17 18 8 9 10 11 12 14 19 13 20 15 16 21 17 17 18 18 22 1.7414 1.7307 1.7304 1.7402 1.7384 1.7308 1.4517 1.3925 1.3924 1.3948 1.3949 1.3947 1.0884 1.3948 1.0885 1.3948 1.3949 1.0878 1.3948 1.3948 1.3948 1.3949 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 7 7 11 7 7 14 7 7 13 1 1 8 8 8 16 2 2 10 3 3 9 4 4 11 12 12 18 5 5 13 6 6 15 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 17 17 17 18 18 18 9 10 10 11 12 12 14 19 19 13 20 20 8 15 15 16 21 21 10 17 17 9 17 17 11 18 18 18 22 22 13 14 14 15 16 16 119.8085 119.8551 120.3363 122.3062 117.6957 119.9981 119.8314 120.0347 120.1339 119.8323 120.0357 120.132 119.3198 120.6769 120.0033 119.998 121.1304 118.8716 117.4152 122.5894 119.9954 117.3625 122.6373 120.0002 120.3974 119.6024 120.0002 119.9981 118.9726 121.0293 120.0243 119.9711 120.0045 122.736 117.2618 120.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 8 8 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 19 19 7 7 20 20 1 1 8 8 8 8 21 21 2 2 10 10 3 3 9 9 4 4 11 11 12 12 22 22 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 11 12 11 12 14 19 14 19 13 20 13 20 1 15 1 15 16 21 16 21 3 17 3 17 2 17 2 17 4 18 4 18 18 22 18 22 5 14 5 14 5 13 5 13 6 16 6 16 6 15 6 15 -90.0411 89.9985 89.8691 -90.0913 179.9179 -0.0349 0.0081 -179.9447 -179.9134 0.0479 -0.0037 179.9576 0.0264 -179.9595 179.9859 0.0 179.9519 -0.0297 -0.0095 -179.991 -179.9562 -0.0062 -0.0034 179.9465 -179.9924 -0.0025 0.0463 -179.9638 -0.0083 -179.9762 179.9774 0.0095 0.0095 -179.9869 179.9915 -0.005 0.0985 179.9938 -179.8908 0.0044 -0.1575 179.9472 179.8952 0.0 0.0132 -179.9776 179.9814 -0.0095 -179.9914 0.0 0.005 179.9963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 121 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 46744 LenC2= 7818 LenP2D= 23702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.23D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01404 0.01917 0.01945 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02158 0.02158 0.02164 0.02174 0.02175 0.02186 0.15095 0.16000 0.16000 0.16043 0.16659 0.22531 0.23489 0.23825 0.24600 0.24992 0.25000 0.25000 0.25000 0.25000 0.25000 0.25013 0.25210 0.25412 0.27490 0.31499 0.31577 0.32429 0.32453 0.32622 0.34990 0.35021 0.35076 0.35160 0.38266 0.42440 0.42500 0.42675 0.42860 0.46479 0.46485 0.46487 0.46494 0.46577 0.46715 0.46827 0.50249 RFO step: Lambda=-5.46497329D-06. 1 2 0.00089381 0.00000064 0.00000041 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.41851 3.41592 3.41588 3.40316 3.40108 3.41412 2.83504 2.67357 2.67359 2.67994 2.67815 2.66093 2.06626 2.66092 2.06626 2.67805 2.66176 2.06779 2.67405 2.67405 2.67304 2.66173 2.06590 2.09856 2.09867 2.08569 2.12971 2.09181 2.06167 2.09313 2.10460 2.08543 2.09310 2.10467 2.08540 2.07643 2.08864 2.11812 2.11784 2.07525 2.09009 2.06388 2.10359 2.11571 2.06391 2.10359 2.11568 2.10523 2.10123 2.07672 2.08684 2.10950 2.08685 2.11007 2.11007 2.06305 2.10839 2.06961 2.10518 -1.58557 1.55585 1.58118 -1.56059 -3.11834 0.02968 -0.00172 -3.13688 3.11838 -0.02958 0.00176 3.13698 0.00009 3.14150 -3.14133 0.00007 -3.14144 0.00018 -0.00002 -3.14158 3.14143 0.00087 -0.00652 3.13611 -3.14150 -0.00096 0.00638 -3.13625 -0.00035 3.14131 3.14143 -0.00010 -0.00002 -3.14158 3.14154 -0.00002 -0.00024 3.14062 -3.14076 0.00010 0.00027 -3.14059 3.14080 -0.00006 0.00012 -3.14146 -3.14154 0.00006 -3.14159 -0.00001 -0.00003 3.14156 0.00007 0.00029 0.00030 -0.00070 -0.00088 0.00019 -0.00037 -0.00002 -0.00002 -0.00012 -0.00001 -0.00011 -0.00008 -0.00012 -0.00007 -0.00034 0.00004 -0.00004 -0.00020 -0.00021 -0.00014 -0.00011 -0.00007 0.00001 0.00001 -0.00002 0.00018 -0.00016 -0.00002 -0.00011 0.00000 0.00011 -0.00011 0.00000 0.00011 -0.00001 -0.00018 0.00019 -0.00009 0.00010 0.00000 -0.00027 0.00001 0.00025 -0.00027 0.00001 0.00025 -0.00003 0.00021 -0.00018 -0.00010 0.00000 0.00010 0.00013 0.00013 -0.00026 0.00012 -0.00033 0.00021 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00141 0.00173 0.00174 0.00038 0.00013 0.00150 -0.00032 -0.00011 -0.00010 -0.00023 -0.00011 -0.00032 -0.00019 -0.00032 -0.00019 -0.00040 -0.00012 -0.00002 -0.00040 -0.00040 -0.00047 -0.00027 -0.00016 -0.00011 -0.00011 0.00022 -0.00009 0.00022 -0.00014 -0.00047 0.00021 0.00026 -0.00046 0.00020 0.00026 -0.00052 0.00007 0.00045 -0.00001 -0.00033 0.00034 -0.00045 -0.00031 0.00076 -0.00045 -0.00031 0.00076 0.00044 0.00021 -0.00064 -0.00038 0.00048 -0.00009 0.00040 0.00041 -0.00081 -0.00037 -0.00036 0.00073 -0.00020 -0.00021 0.00001 0.00000 0.00005 0.00052 -0.00016 0.00031 -0.00004 -0.00051 0.00018 -0.00030 -0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00006 0.00014 -0.00040 -0.00032 -0.00006 -0.00018 0.00041 0.00029 -0.00001 0.00003 -0.00003 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00004 0.00015 0.00016 -0.00005 -0.00006 -0.00014 -0.00014 0.00002 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00029 0.00030 0.00032 -0.00248 -0.00294 0.00007 -0.00073 0.00012 0.00012 -0.00009 0.00016 -0.00006 -0.00009 -0.00007 -0.00009 -0.00057 0.00024 -0.00009 -0.00021 -0.00023 -0.00001 -0.00005 -0.00008 0.00006 0.00009 -0.00012 0.00081 -0.00076 -0.00005 -0.00023 -0.00019 0.00042 -0.00023 -0.00019 0.00042 0.00032 -0.00088 0.00055 -0.00026 0.00059 -0.00032 -0.00087 0.00016 0.00071 -0.00088 0.00016 0.00071 -0.00035 0.00094 -0.00058 -0.00017 -0.00035 0.00052 0.00043 0.00040 -0.00084 0.00066 -0.00118 0.00051 0.00009 0.00010 -0.00125 -0.00124 -0.00097 -0.00169 0.00036 -0.00036 0.00091 0.00171 -0.00043 0.00038 0.00015 -0.00002 0.00014 -0.00004 0.00003 -0.00003 0.00004 -0.00001 -0.00015 -0.00019 0.00055 0.00051 0.00021 0.00032 -0.00059 -0.00047 -0.00002 -0.00016 0.00015 0.00001 -0.00002 -0.00006 0.00003 0.00000 0.00022 -0.00003 0.00011 -0.00015 -0.00021 0.00004 -0.00017 0.00008 -0.00005 -0.00013 0.00009 0.00001 -0.00008 0.00000 -0.00005 0.00004 0.00112 0.00203 0.00205 -0.00209 -0.00281 0.00157 -0.00105 0.00001 0.00001 -0.00032 0.00004 -0.00038 -0.00028 -0.00039 -0.00028 -0.00097 0.00012 -0.00010 -0.00061 -0.00063 -0.00049 -0.00031 -0.00024 -0.00005 -0.00002 0.00009 0.00072 -0.00053 -0.00019 -0.00070 0.00002 0.00068 -0.00069 0.00001 0.00068 -0.00019 -0.00081 0.00100 -0.00027 0.00026 0.00001 -0.00132 -0.00015 0.00147 -0.00132 -0.00015 0.00147 0.00008 0.00115 -0.00123 -0.00056 0.00013 0.00043 0.00083 0.00081 -0.00164 0.00029 -0.00153 0.00124 -0.00012 -0.00011 -0.00124 -0.00124 -0.00092 -0.00116 0.00020 -0.00005 0.00087 0.00120 -0.00025 0.00008 0.00012 -0.00002 0.00012 -0.00003 0.00002 -0.00001 0.00003 0.00000 -0.00009 -0.00005 0.00015 0.00019 0.00015 0.00014 -0.00018 -0.00018 -0.00003 -0.00013 0.00012 0.00001 -0.00001 -0.00004 0.00002 -0.00001 0.00025 0.00000 0.00026 0.00001 -0.00026 -0.00001 -0.00031 -0.00006 -0.00003 -0.00010 0.00007 0.00000 -0.00007 -0.00001 -0.00004 0.00003 3.41963 3.41795 3.41793 3.40107 3.39827 3.41570 2.83399 2.67358 2.67360 2.67961 2.67819 2.66055 2.06598 2.66054 2.06598 2.67708 2.66188 2.06769 2.67344 2.67342 2.67255 2.66142 2.06566 2.09851 2.09865 2.08578 2.13043 2.09128 2.06148 2.09243 2.10462 2.08612 2.09241 2.10468 2.08608 2.07624 2.08783 2.11912 2.11757 2.07551 2.09010 2.06257 2.10344 2.11718 2.06258 2.10344 2.11716 2.10531 2.10238 2.07550 2.08628 2.10963 2.08728 2.11090 2.11088 2.06141 2.10868 2.06808 2.10642 -1.58568 1.55574 1.57993 -1.56183 -3.11926 0.02851 -0.00151 -3.13693 3.11925 -0.02837 0.00151 3.13707 0.00021 3.14147 -3.14122 0.00005 -3.14142 0.00017 0.00001 -3.14158 3.14134 0.00082 -0.00637 3.13630 -3.14136 -0.00081 0.00621 -3.13644 -0.00038 3.14118 3.14155 -0.00009 -0.00003 3.14156 3.14156 -0.00003 0.00001 3.14063 -3.14050 0.00011 0.00001 -3.14061 3.14050 -0.00011 0.00009 -3.14156 -3.14147 0.00007 3.14152 -0.00001 -0.00007 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000882 0.000157 0.003848 0.000894 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.663798e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 11 12 12 13 14 15 16 16 11 13 14 15 17 18 8 9 10 11 12 14 19 13 20 15 16 21 17 17 18 18 22 1.809 1.8076 1.8076 1.8009 1.7998 1.8067 1.5002 1.4148 1.4148 1.4182 1.4172 1.4081 1.0934 1.4081 1.0934 1.4172 1.4085 1.0942 1.415 1.415 1.4145 1.4085 1.0932 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0007|-DE/DX = -0.0009|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 8 8 9 7 7 11 7 7 14 7 7 13 1 1 8 8 8 16 2 2 10 3 3 9 4 4 11 12 12 18 5 5 13 6 6 15 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 17 17 17 18 18 18 9 10 10 11 12 12 14 19 19 13 20 20 8 15 15 16 21 21 10 17 17 9 17 17 11 18 18 18 22 22 13 14 14 15 16 16 120.2384 120.2449 119.5011 122.0232 119.8519 118.1249 119.9275 120.5849 119.4866 119.9259 120.5885 119.4846 118.9707 119.6702 121.3591 121.3435 118.9032 119.7533 118.2517 120.5269 121.2215 118.2531 120.5271 121.2198 120.6209 120.3916 118.9875 119.567 120.8653 119.5677 120.898 120.8978 118.2041 120.8018 118.5801 120.6181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 9 9 10 10 8 8 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 19 19 7 7 20 20 1 1 8 8 8 8 21 21 2 2 10 10 3 3 9 9 4 4 11 11 12 12 22 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 11 12 11 12 14 19 14 19 13 20 13 20 1 15 1 15 16 21 16 21 3 17 3 17 2 17 2 17 4 18 4 18 18 22 18 22 5 14 5 14 5 13 5 13 6 16 6 16 6 15 6 -90.8462 89.1438 90.5948 -89.4151 -178.6679 1.7003 -0.0983 -179.73 178.6702 -1.6945 0.1007 179.7359 0.005 179.9944 -179.9852 0.0043 -179.9913 0.0104 -0.0009 -179.9992 179.9908 0.0499 -0.3735 179.6857 -179.9949 -0.0548 0.3658 -179.6941 -0.0201 179.9838 179.9905 -0.0056 -0.001 180.0008 179.9973 -0.001 -0.0136 179.9444 -179.9524 0.0057 0.0154 -179.9427 179.9548 -0.0032 0.0069 -179.9926 -179.9969 0.0036 180.0001 -0.0004 -0.0016 -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 0 356.84639999999985 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8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74383 1.22401 0.97488 1.00914 1.09445 0.92133 1.80027 1.80210 1.78578 0.22694 0.22727 0.22817 0.89868 0.91602 0.71343 0.84919 0.94180 0.58432 0.74383 1.22402 0.97467 1.00949 1.09352 0.91908 1.80005 1.78608 1.80229 0.22693 0.22818 0.22743 0.89603 0.71722 0.91681 0.85368 0.58910 0.95171 0.74383 1.22402 0.97467 1.00949 1.09352 0.91904 1.80007 1.78608 1.80228 0.22692 0.22818 0.22743 0.89631 0.71728 0.91661 0.85388 0.58896 0.95132 0.74383 1.22401 0.97482 1.00935 1.09485 0.91647 1.79613 1.80221 1.78979 0.22734 0.22744 0.22788 0.84545 0.91575 0.76433 0.77167 0.94957 0.65748 0.74383 1.22402 0.97476 1.00947 1.09420 0.91518 1.78174 1.80431 1.80216 0.22862 0.22659 0.22746 0.66090 0.95046 0.91496 0.50506 0.92193 0.94860 0.74383 1.22402 0.97464 1.00959 1.09292 0.91792 1.78282 1.80230 1.80331 0.22839 0.22747 0.22673 0.67619 0.91663 0.93700 0.51782 0.95313 0.91663 1.17427 0.81381 0.75451 0.39492 0.92015 0.93150 0.79279 -0.15395 -0.22207 0.23337 1.17425 0.81376 0.75429 0.36162 0.92512 0.80472 0.91958 -0.16016 0.22646 -0.27657 1.17432 0.81392 0.75074 0.52547 0.90498 0.95070 0.78595 0.04735 0.21043 0.21513 1.17432 0.81392 0.75072 0.52558 0.90494 0.95063 0.78604 0.04767 0.21003 0.21535 1.17432 0.81377 0.73528 0.71556 0.91818 0.85843 0.83004 0.02122 0.25287 0.03639 1.17435 0.81397 0.75460 0.52752 0.93080 0.76717 0.93489 0.11032 0.23266 0.13489 1.17433 0.81389 0.74393 0.63064 0.92923 0.82918 0.84930 0.00434 -0.13014 0.24170 1.17433 0.81389 0.74396 0.63031 0.92932 0.82946 0.84921 0.00453 -0.13048 0.24174 1.17430 0.81385 0.73615 0.65025 0.89260 0.86850 0.85063 -0.06425 0.23758 -0.09661 1.17434 0.81403 0.75346 0.50549 0.92439 0.77331 0.93646 -0.00340 0.22079 0.11653 1.17430 0.81387 0.73533 0.67836 0.80191 0.93918 0.87257 -0.04844 -0.09443 0.23658 1.17432 0.81389 0.74251 0.65825 0.80980 0.85171 0.94654 -0.04512 0.24221 -0.01928 0.51233 0.20708 0.51228 0.20724 0.51548 0.21552 0.51377 0.21770 -1.0322 0.0155 -2.2274 2.4550 -157.6448 -143.1152 -139.9761 -0.0242 4.0255 -0.0237 -10.7327 3.7969 6.9359 -0.0242 4.0255 -0.0237 -33.7318 0.4512 -81.0843 -12.8550 0.2175 -30.1459 -20.4510 0.2789 -20.7399 0.0596 -9745.4047 -1454.7029 -1156.1139 -0.8817 122.6610 -0.6914 0.2074 131.1637 -1.0571 -1868.9076 -1769.1566 -466.6525 -0.4614 29.4601 -0.5155 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.84639999999985 AuxInfo=1/0/N:12,16,9,10,7,8,18,14,13,11,17,15,6,3,2,1,5,4/E:(3,4)(8,9)(14,15)/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:22ClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s7;s7;s1s8;s8;s2s10;s3s9;s4s11;s12;s5s13s14;s6s15s16;s9;s10;s12;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.910091 0.000000 5.915750 5.603315 0.000000 3.229989 8.554702 8.558582 0.000000 6.674628 3.257445 3.257435 9.671171 0.000000 5.594037 9.551003 9.550258 3.250733 10.791719 0.000000 3.105474 4.094133 4.094134 5.350397 4.647221 6.146936 0.000000 2.787269 5.288557 5.288463 4.130590 6.147221 4.647191 1.500240 0.000000 3.702055 4.621267 2.767655 6.106423 4.119938 6.966856 1.414791 2.527876 0.000000 3.698167 2.767649 4.621279 6.104083 4.119947 6.967300 1.414800 2.527967 2.444315 0.000000 1.808997 6.071337 6.073681 2.802033 7.019522 4.117229 2.553089 1.418162 3.431135 3.429354 0.000000 4.098675 6.013984 6.011116 4.624875 6.945044 4.088216 2.525044 1.417214 3.387567 3.389764 2.431981 0.000000 4.655722 1.807624 4.107894 7.372148 2.803057 8.355171 2.443793 3.819049 2.813996 1.408100 4.705339 4.647774 0.000000 4.658835 4.107912 1.807604 7.374102 2.803054 8.354812 2.443810 3.819006 1.408106 2.814029 4.706657 4.646183 2.428455 0.000000 2.796222 7.326089 7.327849 1.800877 8.413714 2.807521 3.856196 2.472102 4.705643 4.704467 1.417161 2.823999 6.041582 6.042514 0.000000 4.627804 7.270241 7.267596 4.111937 8.342457 2.771784 3.829023 2.463575 4.665389 4.667168 2.818809 1.408540 5.988006 5.986629 2.452403 0.000000 5.089736 2.805061 2.805045 7.954165 1.799774 8.992600 2.847447 4.347481 2.459811 2.459826 5.252604 5.186430 1.415046 1.415046 6.633873 6.572476 0.000000 4.108521 7.842928 7.842394 2.796686 8.986725 1.806677 4.340819 2.840792 5.198684 5.199035 2.439694 2.434313 6.574032 6.573767 1.414510 1.408528 7.187265 0.000000 3.864294 5.714666 2.874246 5.922631 4.969526 6.690468 2.184360 2.749843 1.093419 3.440615 3.479905 3.453857 3.907317 2.166568 4.579372 4.551912 3.443102 5.017259 0.000000 3.857768 2.874184 5.714678 5.918433 4.969503 6.691350 2.184407 2.750047 3.440637 1.093419 3.476866 3.457715 2.166543 3.907350 4.577304 4.555192 3.443099 5.017967 4.353916 0.000000 4.956132 5.802382 5.797443 5.719103 6.616193 4.942250 2.714636 2.169075 3.409763 3.413383 3.422605 1.094229 4.484596 4.481847 3.918227 2.170502 4.954986 3.425706 3.565190 3.571343 0.000000 5.721002 7.964531 7.960496 4.964323 9.048755 2.883220 4.705744 3.455844 5.475199 5.477730 3.912005 2.181532 6.747983 6.745937 3.438216 1.093225 7.322719 2.167664 5.327911 5.332557 2.512444 0.000000 0.4585233 0.1034072 0.1001822 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= 216 216 216 217 217 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 46744 LenC2= 7712 LenP2D= 23346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.95D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 216 216 216 216 216 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -3218.56329183690 -3218.51251678411 0.050775052791 -3218.74480314827 -0.232286364161 -3218.76019609076 -0.015392942494 -3218.86675986326 -0.106563772499 -3218.86930630095 -0.002546437690 -3218.87025074023 -0.000944439280 -3218.87030634088 -0.000055600647 -3218.87031243588 -0.000006095002 -3218.87071678103 -0.000404345144 -3218.87071735243 -0.000000571407 -3218.87071687086 0.000000481571 -3218.87071754004 -0.000000669182 -3218.87071755065 -0.000000010610 -3218.87071755227 -0.000000001619 -3218.87071755237 -0.000000000102 -3218.87071755240 -0.000000000027 -3218.87071755 17 3.210245818401e+03 -1.157823623259e+04 3.172282822723e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906983. IVT= 188514 IEndB= 188514 NGot= 939524096 MDV= 548273022 LenX= 548273022 LenY= 548216885 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.06116335e-01 6.09138241e-03 -8.76339663e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 0.011884391 -0.000183914 0.028039823 0.019596415 -0.030310893 0.001194507 0.019781161 0.030449279 0.001552996 -0.018111205 -0.000171516 0.024631448 0.032148571 -0.000062600 0.002339820 -0.036655213 0.000006802 -0.002168445 0.008591279 0.000105153 0.005199525 -0.001575324 -0.000030666 -0.006856266 -0.002127269 0.008902096 -0.000674296 -0.002065595 -0.009132192 -0.000749742 -0.004042978 0.000084219 -0.013481332 -0.007735847 0.000064488 -0.009225990 -0.018762772 0.011922527 -0.001567555 -0.018922111 -0.011944741 -0.001656447 -0.001709288 0.000006751 -0.002981305 0.002926601 0.000099225 -0.011466858 -0.000074518 0.000043669 0.000059559 0.018760583 0.000073868 -0.008869275 -0.000866583 0.003453227 0.000304478 -0.000822371 -0.003401247 0.000269296 0.004757757 0.000008895 -0.001224482 -0.004975684 0.000017571 -0.002669459 0.036655213 0.011809236 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3218.89061506631 -3218.89065251061 -0.000037444303 -3218.89064527527 0.000007235336 -3218.89065916700 -0.000013891724 -3218.89065934266 -0.000000175660 -3218.89065943740 -0.000000094741 -3218.89065943909 -0.000000001693 -3218.89065943967 -0.000000000574 -3218.89065943977 -0.000000000106 -3218.89065943977 -0.000000000003 -3218.89065944 10 3.208865468468e+03 -1.148138157543e+04 3.124661295196e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906983. IVT= 188514 IEndB= 188514 NGot= 939524096 MDV= 548273022 LenX= 548273022 LenY= 548216885 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.732875 -100.732350 -100.731167 -100.730870 -100.728890 -100.728881 -10.009118 -10.007893 -10.006214 -10.005637 -10.003480 -10.003449 -9.967996 -9.964696 -9.953383 -9.952151 -9.951037 -9.951019 -9.211673 -9.211201 -9.210062 -9.209640 -9.207808 -9.207790 -7.038171 -7.037430 -7.036301 -7.036126 -7.034049 -7.034040 -7.023605 -7.023284 -7.022635 -7.022314 -7.022011 -7.021573 -7.021292 -7.020621 -7.019738 -7.019729 -7.019035 -7.019026 -0.870812 -0.864659 -0.823755 -0.818137 -0.807647 -0.795691 -0.784142 -0.775357 -0.722607 -0.699248 -0.696897 -0.679505 -0.600678 -0.585070 -0.582125 -0.557513 -0.502042 -0.481369 -0.479200 -0.475140 -0.445136 -0.433669 -0.421875 -0.420882 -0.418393 -0.403220 -0.401595 -0.390479 -0.370505 -0.367422 -0.360461 -0.339889 -0.337214 -0.320607 -0.318478 -0.308118 -0.305286 -0.301786 -0.300586 -0.295063 -0.293607 -0.276153 -0.274908 -0.249201 -0.248233 -0.245799 -0.244580 -0.087330 -0.084405 -0.083309 -0.080652 -0.077903 -0.073768 -0.016544 -0.012328 -0.001705 0.000583 0.052896 0.053510 0.088501 0.091620 0.123915 0.131343 0.143183 0.148156 0.170850 0.183046 0.188652 0.196533 0.225206 0.225934 0.242218 0.251948 0.252339 0.283228 0.289186 0.290830 0.296482 0.318386 0.318507 0.318906 0.328734 0.330440 0.339221 0.348004 0.353043 0.358000 0.363441 0.373963 0.375290 0.379669 0.379729 0.389852 0.394986 0.410320 0.422606 0.442839 0.460146 0.463352 0.481459 0.483807 0.492210 0.504040 0.509246 0.521175 0.534329 0.537148 0.571876 0.589653 0.600831 0.605716 0.615603 0.627424 0.637492 0.643569 0.646441 0.665945 0.681901 0.689532 0.696342 0.698913 0.712754 0.715893 0.717792 0.726361 0.749112 0.759408 0.761226 0.801842 0.850805 0.864396 0.866166 0.891613 0.909464 0.917182 0.917565 0.926497 0.951767 0.974006 1.005826 1.023632 1.025418 1.114585 1.131917 1.132954 1.162031 1.193537 1.194719 1.232414 1.270023 1.389856 1.400961 5.821580 5.822345 5.829494 5.830406 5.856215 5.858745 5.860317 5.860593 5.877627 5.879840 5.884123 5.888481 5.888681 5.889963 5.902810 5.905056 5.960443 5.968408 8.663734 8.698783 8.836705 8.846996 8.916862 8.928602 22.184749 22.358533 22.503954 22.518562 22.520116 22.568823 22.612766 22.631937 22.640611 22.644248 22.746637 22.752994 217.550797 217.591613 217.746970 217.759577 217.832483 217.845284 137.016835 137.016820 137.016854 137.016850 137.016844 137.016845 15.955366 15.955147 15.955488 15.955833 15.954950 15.956495 15.953767 15.954279 15.954489 15.954517 15.952898 15.954397 21.398438 21.398388 21.398267 21.398470 21.398264 21.398228 20.478465 20.478740 20.478624 20.478500 20.478590 20.478591 20.498008 20.497711 20.498740 20.498461 20.497850 20.498049 20.498296 20.498774 20.497839 20.497841 20.498270 20.498272 1.852716 1.939360 2.414429 2.538636 2.330879 2.722711 2.839563 2.422151 2.218244 2.159838 2.130132 2.188265 1.879461 1.764167 1.808948 1.797036 1.505647 1.431262 1.363254 1.696646 2.109863 1.995365 1.798369 1.908223 1.813384 1.160472 1.172208 2.004874 1.699869 1.683312 1.873541 1.757768 1.763282 1.754468 1.792694 2.262393 2.265693 2.151419 2.256111 2.377860 2.348714 2.627818 2.625066 1.819288 1.865547 1.823719 1.919722 1.564077 2.526304 1.697133 2.037623 2.589260 1.653648 2.807970 2.744658 3.057182 3.085919 1.941701 1.907437 1.253683 1.186733 1.283979 1.476366 1.150460 1.585387 1.087830 1.172545 1.306169 1.608958 1.346796 1.239566 1.813349 1.305051 1.386239 1.407482 1.527858 1.449414 1.943934 2.390017 1.932681 1.589691 1.769957 2.052132 1.958309 1.902479 1.555182 2.017840 2.695072 2.041188 1.762979 1.717265 2.228125 2.112749 1.915208 2.195142 1.625239 1.621895 2.431048 1.968141 2.267685 2.517459 2.571755 2.513410 2.787624 2.834673 1.885751 2.780852 2.696292 2.743607 3.096353 3.050497 3.106920 3.074956 3.162634 3.113392 3.126304 3.107266 3.205048 3.045972 2.661465 2.744994 3.121885 2.722768 3.115368 2.837018 2.744347 2.658401 2.889639 2.596132 2.804126 3.252746 3.232053 2.935676 2.994560 3.086647 2.969016 3.017687 3.089131 3.026721 3.062402 3.097389 3.292303 3.477885 3.768683 3.114743 3.366109 3.492441 3.792471 3.983422 2.870871 3.210808 3.179961 16.522889 16.522744 16.519750 16.518686 16.515855 16.563580 16.514737 16.567898 16.513786 16.512879 16.534529 16.576589 16.564669 16.541125 16.585723 16.583779 16.505447 16.503909 34.801506 34.821262 34.890465 34.899829 34.924836 34.929061 57.407853 57.403291 57.410981 57.406635 57.407386 57.407101 57.400475 57.390020 57.395297 57.397452 57.380835 57.388630 561.777259 561.822295 561.989959 562.006882 562.084622 562.100354 3.208865468468D+03 PT929.500S 2017-05-16T10:09:57.000+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 Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C H H H H 0.058391 0.039874 0.040101 0.061595 0.065749 0.048657 0.360702 0.456946 -0.378990 -0.379199 -0.356067 -0.381168 -0.086409 -0.086277 -0.063002 -0.215409 -0.109237 -0.174845 0.280590 0.280480 0.268993 0.268525 0.00000 -100.72888 -10.00912 -10.00789 -10.00621 -10.00564 -10.00348 -10.00345 -9.96800 -9.96470 -9.95338 -9.95215 -9.95104 -9.95102 -9.21167 -9.21120 -9.21006 -9.20964 -9.20781 -9.20779 -7.03817 -7.03743 -7.03630 -7.03613 -7.03405 -7.03404 -7.02361 -7.02328 -7.02264 -7.02231 -7.02201 -7.02157 -7.02129 -7.02062 -7.01974 -7.01973 -7.01904 -7.01903 -0.87081 -0.86466 -0.82375 -0.81814 -0.80765 -0.79569 -0.78414 -0.77536 -0.72261 -0.69925 -0.69690 -0.67950 -0.60068 -0.58507 -0.58213 -0.55751 -0.50204 -0.48137 -0.47920 -0.47514 -0.44514 -0.43367 -0.42188 -0.42088 -0.41839 -0.40322 -0.40159 -0.39048 -0.37050 -0.36742 -0.36046 -0.33989 -0.33721 -0.32061 -0.31848 -0.30812 -0.30529 -0.30179 -0.30059 -0.29506 -0.29361 -0.27615 -0.27491 -0.24920 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218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.73288 -100.73235 -100.73117 -100.73087 -100.72889 -100.72888 -10.00912 -10.00789 -10.00621 -10.00564 -10.00348 -10.00345 -9.96800 -9.96470 -9.95338 -9.95215 -9.95104 -9.95102 -9.21167 -9.21120 -9.21006 -9.20964 -9.20781 -9.20779 -7.03817 -7.03743 -7.03630 -7.03613 -7.03405 -7.03404 -7.02361 -7.02328 -7.02264 -7.02231 -7.02201 -7.02157 -7.02129 -7.02062 -7.01974 -7.01973 -7.01904 -7.01903 -0.87081 -0.86466 -0.82375 -0.81814 -0.80765 -0.79569 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3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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-0.217498 -0.102876 -0.119510 0.279554 0.279559 0.263822 0.268042 0.00000 -4.65098950e-01 7.27196582e-03 -9.80531145e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1822 0.0185 -2.4923 2.7585 -159.9781 -144.3437 -140.5347 -0.0352 4.5388 -0.0327 -11.6926 3.9418 7.7508 -0.0352 4.5388 -0.0327 -34.4293 0.5515 -85.3367 -14.8767 0.2605 -31.6665 -23.7088 0.3366 -21.8934 0.0784 -10342.0206 -1512.4354 -1195.0013 -1.2932 126.5968 -1.0314 1.0615 137.6318 -0.3094 -1985.6250 -1869.7126 -485.3565 -0.3121 30.8819 -0.6870 0 -3218.8906594 6.957E-9 3.225E-4 -8.6931742,2.9306388,5.7625354,-0.026148,3.3744533,-0.0243295 C01 [X(C12H4Cl6)] -0.465099 0.007272 -0.9805311 @ -0.000013515 0.000002757 0.000086542 0.000067499 -0.000296119 0.000005988 0.000069324 0.000301374 0.000008225 0.000473473 0.000006435 -0.000523804 -0.000879257 0.000001889 -0.000068886 -0.000168191 0.000002085 -0.000152117 -0.000274376 -0.000005408 -0.000258984 0.000287617 0.000004404 0.000437271 0.000080628 0.000370329 0.000049312 0.000083306 -0.000365576 0.000065370 -0.000346538 -0.000008335 -0.000499871 0.000215139 0.000006310 -0.000044890 -0.000284148 0.000869296 -0.000014537 -0.000278820 -0.000882378 -0.000021430 -0.000378747 -0.000007478 0.000693874 -0.000396730 0.000000864 -0.000120096 0.001073097 0.000003985 0.000082268 0.000674617 -0.000003261 0.000288553 -0.000006168 -0.000090366 -0.000030019 -0.000006889 0.000090064 -0.000028535 -0.000062267 -0.000000352 0.000005714 0.000070947 -0.000000520 0.000040052 356.84639999999985 AuxInfo=1/0/N:12,16,9,10,7,8,18,14,13,11,17,15,6,3,2,1,5,4/E:(3,4)(8,9)(14,15)/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:22ClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s7;s7;s1s8;s8;s2s10;s3s9;s4s11;s12;s5s13s14;s6s15s16;s9;s10;s12;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000050891 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H4Cl6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 356.84639999999985 0 1 AuxInfo=1/0/N:12,16,9,10,7,8,18,14,13,11,17,15,6,3,2,1,5,4/E:(3,4)(8,9)(14,15)/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:22ClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s7;s7;s1s8;s8;s2s10;s3s9;s4s11;s12;s5s13s14;s6s15s16;s9;s10;s12;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6656.inp" -scrdir="/scratch/" chk=000050891-Freq.chk nprocshared=4 mem=7GB #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 000050891 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001074 0.000320 0.007035 0.002425 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.134676e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1928.9641372757 236 520 236 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.84639999999985 AuxInfo=1/0/N:12,16,9,10,7,8,18,14,13,11,17,15,6,3,2,1,5,4/E:(3,4)(8,9)(14,15)/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:22ClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s7;s7;s1s8;s8;s2s10;s3s9;s4s11;s12;s5s13s14;s6s15s16;s9;s10;s12;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.910091 0.000000 5.915750 5.603315 0.000000 3.229989 8.554701 8.558582 0.000000 6.674628 3.257446 3.257435 9.671172 0.000000 5.594037 9.551003 9.550258 3.250733 10.791719 0.000000 3.105474 4.094133 4.094134 5.350397 4.647221 6.146936 0.000000 2.787269 5.288557 5.288463 4.130590 6.147221 4.647191 1.500240 0.000000 3.702055 4.621268 2.767655 6.106423 4.119939 6.966856 1.414791 2.527877 0.000000 3.698168 2.767648 4.621279 6.104083 4.119947 6.967300 1.414801 2.527967 2.444316 0.000000 1.808998 6.071336 6.073680 2.802033 7.019521 4.117230 2.553088 1.418161 3.431135 3.429353 0.000000 4.098675 6.013984 6.011116 4.624875 6.945044 4.088217 2.525044 1.417214 3.387567 3.389763 2.431981 0.000000 4.655722 1.807624 4.107894 7.372148 2.803057 8.355171 2.443793 3.819050 2.813996 1.408100 4.705339 4.647773 0.000000 4.658835 4.107912 1.807603 7.374102 2.803055 8.354813 2.443810 3.819007 1.408106 2.814029 4.706656 4.646183 2.428455 0.000000 2.796222 7.326088 7.327848 1.800877 8.413714 2.807521 3.856195 2.472102 4.705643 4.704467 1.417161 2.823999 6.041582 6.042514 0.000000 4.627804 7.270241 7.267595 4.111937 8.342457 2.771784 3.829023 2.463574 4.665388 4.667168 2.818809 1.408540 5.988005 5.986629 2.452403 0.000000 5.089736 2.805060 2.805044 7.954165 1.799774 8.992600 2.847447 4.347481 2.459811 2.459826 5.252604 5.186430 1.415046 1.415047 6.633873 6.572476 0.000000 4.108522 7.842928 7.842395 2.796686 8.986726 1.806676 4.340819 2.840792 5.198684 5.199035 2.439695 2.434313 6.574033 6.573768 1.414510 1.408529 7.187266 0.000000 3.864294 5.714666 2.874246 5.922632 4.969526 6.690468 2.184360 2.749843 1.093419 3.440615 3.479905 3.453857 3.907317 2.166568 4.579372 4.551912 3.443102 5.017259 0.000000 3.857768 2.874184 5.714678 5.918434 4.969503 6.691350 2.184407 2.750048 3.440638 1.093419 3.476866 3.457715 2.166543 3.907350 4.577304 4.555192 3.443099 5.017968 4.353916 0.000000 4.956133 5.802383 5.797443 5.719103 6.616193 4.942250 2.714637 2.169076 3.409763 3.413384 3.422605 1.094229 4.484596 4.481848 3.918227 2.170501 4.954987 3.425706 3.565190 3.571343 0.000000 5.721003 7.964531 7.960497 4.964323 9.048755 2.883220 4.705744 3.455844 5.475200 5.477730 3.912005 2.181532 6.747983 6.745937 3.438216 1.093225 7.322720 2.167664 5.327911 5.332557 2.512444 0.000000 C12H4Cl6 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 0 356.84639999999985 AuxInfo=1/0/N:12,16,9,10,7,8,18,14,13,11,17,15,6,3,2,1,5,4/E:(3,4)(8,9)(14,15)/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:22ClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s7;s7;s1s8;s8;s2s10;s3s9;s4s11;s12;s5s13s14;s6s15s16;s9;s10;s12;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.4585233 0.1034072 0.1001822 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= 46744 LenC2= 7712 LenP2D= 23346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.95D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 216 216 216 216 216 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -3218.62948353103 -3218.57448860273 0.054994928303 -3218.76704831618 -0.192559713450 -3218.77940825108 -0.012359934895 -3218.88556478211 -0.106156531038 -3218.88913665572 -0.003571873606 -3218.89022334625 -0.001086690530 -3218.89028430036 -0.000060954111 -3218.89029384251 -0.000009542146 -3218.89065515015 -0.000361307641 -3218.89065558963 -0.000000439481 -3218.89065507660 0.000000513030 -3218.89065582864 -0.000000752042 -3218.89065584430 -0.000000015660 -3218.89065584583 -0.000000001530 -3218.89065584606 -0.000000000224 -3218.89065584605 0.000000000012 -3218.89065584604 0.000000000010 -3218.89065585 18 3.208865445321e+03 -1.148138142850e+04 3.124661190061e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907359. IVT= 188890 IEndB= 188890 NGot= 939524096 MDV= 548272646 LenX= 548272646 LenY= 548216509 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397725541. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.90D-14 1.45D-09 XBig12= 5.11D+02 8.06D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.90D-14 1.45D-09 XBig12= 6.95D+01 1.23D+00. 66 vectors produced by pass 2 Test12= 1.90D-14 1.45D-09 XBig12= 6.46D-01 1.28D-01. 66 vectors produced by pass 3 Test12= 1.90D-14 1.45D-09 XBig12= 2.12D-03 4.81D-03. 66 vectors produced by pass 4 Test12= 1.90D-14 1.45D-09 XBig12= 1.51D-06 1.46D-04. 24 vectors produced by pass 5 Test12= 1.90D-14 1.45D-09 XBig12= 3.62D-10 2.48D-06. 3 vectors produced by pass 6 Test12= 1.90D-14 1.45D-09 XBig12= 9.86D-14 3.22D-08. 1 vectors produced by pass 7 Test12= 1.90D-14 1.45D-09 XBig12= 4.98D-16 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 358 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.346 -0.100 147.140 10.806 -0.126 141.818 474.123 -0.178 278.866 20.135 -0.405 277.505 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1539S 2017-05-16T10:16:37.000+02:00 -100.73287 -100.73235 -100.73117 -100.73087 -100.72889 -100.72888 -10.00912 -10.00789 -10.00621 -10.00564 -10.00348 -10.00345 -9.96800 -9.96470 -9.95338 -9.95215 -9.95104 -9.95102 -9.21167 -9.21120 -9.21006 -9.20964 -9.20781 -9.20779 -7.03817 -7.03743 -7.03630 -7.03613 -7.03405 -7.03404 -7.02361 -7.02328 -7.02264 -7.02231 -7.02201 -7.02157 -7.02129 -7.02062 -7.01974 -7.01973 -7.01904 -7.01903 -0.87081 -0.86466 -0.82375 -0.81814 -0.80765 -0.79569 -0.78414 -0.77536 -0.72261 -0.69925 -0.69690 -0.67951 -0.60068 -0.58507 -0.58213 -0.55751 -0.50204 -0.48137 -0.47920 -0.47514 -0.44514 -0.43367 -0.42188 -0.42088 -0.41839 -0.40322 -0.40160 -0.39048 -0.37050 -0.36742 -0.36046 -0.33989 -0.33722 -0.32061 -0.31848 -0.30811 -0.30529 -0.30179 -0.30059 -0.29506 -0.29361 -0.27615 -0.27491 -0.24920 -0.24823 -0.24580 -0.24458 -0.08733 -0.08440 -0.08331 -0.08065 -0.07790 -0.07377 -0.01655 -0.01233 -0.00170 0.00058 0.05290 0.05351 0.08850 0.09162 0.12392 0.13134 0.14318 0.14816 0.17084 0.18304 0.18866 0.19653 0.22520 0.22592 0.24221 0.25193 0.25232 0.28323 0.28918 0.29082 0.29648 0.31838 0.31851 0.31890 0.32873 0.33044 0.33922 0.34800 0.35304 0.35800 0.36344 0.37397 0.37529 0.37967 0.37973 0.38985 0.39499 0.41032 0.42260 0.44283 0.46014 0.46335 0.48147 0.48381 0.49221 0.50404 0.50924 0.52118 0.53434 0.53714 0.57188 0.58965 0.60083 0.60572 0.61560 0.62743 0.63750 0.64357 0.64644 0.66595 0.68190 0.68953 0.69635 0.69891 0.71276 0.71588 0.71779 0.72636 0.74911 0.75940 0.76123 0.80184 0.85080 0.86439 0.86617 0.89160 0.90945 0.91719 0.91757 0.92650 0.95176 0.97399 1.00583 1.02365 1.02542 1.11458 1.13191 1.13296 1.16203 1.19352 1.19470 1.23242 1.27002 1.38985 1.40096 5.82158 5.82235 5.82949 5.83041 5.85621 5.85874 5.86032 5.86060 5.87763 5.87984 5.88412 5.88848 5.88867 5.88995 5.90281 5.90506 5.96044 5.96840 8.66373 8.69878 8.83670 8.84699 8.91686 8.92861 22.18475 22.35853 22.50395 22.51856 22.52012 22.56882 22.61276 22.63194 22.64061 22.64425 22.74664 22.75299 217.55080 217.59161 217.74697 217.75958 217.83248 217.84528 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C H H H H 0.025444 0.003505 0.003512 0.043057 0.049092 0.014200 0.329540 0.405569 -0.364902 -0.364775 -0.294300 -0.369760 -0.041009 -0.041070 -0.049208 -0.217534 -0.102895 -0.119433 0.279549 0.279554 0.263818 0.268048 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 Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C 0.025444 0.003505 0.003512 0.043057 0.049092 0.014200 0.329540 0.405569 -0.085354 -0.085221 -0.294300 -0.105943 -0.041009 -0.041070 -0.049208 0.050514 -0.102895 -0.119433 0.00000 -4.36806777e-01 9.82427314e-03 -9.93322910e-01 2.82346356e+02 -9.95170751e-02 1.47140121e+02 1.08055377e+01 -1.25800461e-01 1.41817941e+02 -19.1625 -1.9734 -0.0017 0.0016 0.0028 3.7947 7.4542 34.5484 38.7047 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.1040 34.5256 38.7042 75.9148 77.7781 128.1112 150.8402 182.2793 187.8241 194.4417 198.5143 205.2746 220.2366 235.8691 310.6911 315.4202 328.8267 332.8260 427.8305 432.3689 468.5424 478.9597 481.3962 511.2006 512.4353 564.9255 603.3364 627.0498 699.4850 722.4771 731.5220 740.4591 766.7494 823.3114 850.7670 883.3214 891.7886 951.2220 1003.0846 1025.6776 1089.8064 1145.4526 1154.2064 1163.5507 1193.6109 1286.5069 1336.2010 1339.8619 1350.9625 1369.1048 1409.3306 1450.6282 1542.6132 1543.5637 1577.2583 1594.5849 3156.5151 3169.9844 3172.3705 3179.0686 13.8046 17.2806 16.3411 30.2652 27.5558 8.2173 22.0339 13.9798 4.8518 25.4926 31.5175 31.3162 19.3039 7.5092 8.0124 8.0020 28.1482 29.6411 7.5648 6.7002 10.2905 10.7635 6.9994 5.1865 5.1509 9.4009 5.3427 6.9489 3.9667 6.9217 7.5967 9.5266 7.0377 1.4344 7.9116 1.6086 1.3520 1.3501 7.9724 6.9050 3.8706 2.0011 1.5114 2.3406 1.6316 2.6821 5.2921 5.2315 6.2958 4.0798 2.7186 4.6510 8.8641 8.1541 7.3758 7.3884 1.0894 1.0928 1.0939 1.0972 0.0030 0.0121 0.0144 0.1028 0.0982 0.0795 0.2954 0.2737 0.1008 0.5679 0.7318 0.7775 0.5517 0.2461 0.4557 0.4691 1.7932 1.9345 0.8158 0.7380 1.3310 1.4548 0.9557 0.7986 0.7969 1.7677 1.1459 1.6098 1.1435 2.1287 2.3951 3.0774 2.4377 0.5729 3.3739 0.7395 0.6335 0.7197 4.7262 4.2799 2.7085 1.5470 1.1863 1.8670 1.3696 2.6154 5.5670 5.5334 6.7700 4.5057 3.1814 5.7664 12.4280 11.4466 10.8110 11.0687 6.3949 6.4697 6.4860 6.5334 0.3058 0.2716 0.2604 0.0276 0.0790 0.1871 0.0628 0.1523 0.0027 0.0721 0.0793 0.0377 0.0041 2.4681 0.0695 2.3069 0.2098 0.2451 4.0231 14.2258 6.8110 23.9060 2.0728 0.1856 0.7418 1.2070 3.2942 5.0845 4.5078 19.4681 10.9183 55.1351 89.0838 18.2514 29.9734 15.2505 0.2638 0.0488 19.2370 1.3890 20.8463 41.5363 8.4044 26.1146 13.5110 12.0098 29.7125 19.0215 25.5318 29.3774 172.8729 15.3393 75.0543 2.6389 5.2464 21.5190 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