Gaussian 09 GINC-KIMIK2023 CBGUSER 000029153 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 195.60239999999993 0 1 AuxInfo=1/0/N:11,10,9,7,8,6,5,12,1,3,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:19ClSOO1C3C3C3CC3C3C3C3HHHHHHH/rB:;;;s2;s1s5;s5;s2;s6;s7;s9s10;s3s4s8;s7;s8;s8;s9;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32450.inp" -scrdir="/scratch/" chk=000029153.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 000029153 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 32 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 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 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 (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 1 2 2 3 3 4 5 5 6 7 7 8 8 8 9 9 10 10 11 6 5 8 12 19 12 6 7 9 10 13 12 14 15 11 16 11 17 18 1.7301 1.7916 1.8133 1.3571 0.9811 1.2244 1.3949 1.395 1.3949 1.3949 1.0872 1.5016 1.0942 1.0931 1.3948 1.0873 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 12 2 2 6 1 1 5 5 5 10 2 2 2 12 12 14 6 6 11 7 7 11 9 9 10 3 3 4 2 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 8 19 6 7 7 5 9 9 10 13 13 12 14 15 14 15 15 11 16 16 11 17 17 10 18 18 4 8 8 101.4402 111.9046 122.8818 117.1261 119.9921 122.5743 117.4266 119.9991 119.9999 121.6992 118.2964 109.4099 108.5339 111.6081 109.4124 108.1332 109.7209 120.0091 121.0194 118.9715 120.0047 120.0154 119.9796 119.995 120.0154 119.9896 123.2904 112.7209 123.9846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 5 5 5 19 19 2 2 7 7 2 2 6 6 1 1 5 5 5 5 13 13 2 2 14 14 15 15 6 6 16 16 7 7 17 17 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 5 5 8 8 8 12 12 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 6 7 12 14 15 4 8 1 9 1 9 10 13 10 13 11 16 11 16 11 17 11 17 3 4 3 4 3 4 10 18 10 18 9 18 9 18 -119.9853 59.9999 -179.9975 60.6753 -60.3615 -0.2708 -179.5576 0.0085 179.9865 -179.9763 0.0016 -179.9898 0.7998 -0.0041 -179.2145 179.983 -0.0226 0.0039 179.9983 0.001 -179.8174 179.2381 -0.5804 -150.8448 29.8742 -32.0612 148.6578 87.4032 -91.8778 -0.007 179.9506 179.9985 -0.0439 0.0045 -179.9531 179.823 -0.1346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 114 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 19 19 19 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= 4465 NPrTT= 22007 LenC2= 4000 LenP2D= 13149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 7.55D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00281 0.01288 0.01980 0.02114 0.02156 0.02157 0.02160 0.02169 0.02181 0.02221 0.02295 0.03664 0.04378 0.05966 0.06341 0.10350 0.13887 0.14687 0.15821 0.15966 0.15986 0.16019 0.18225 0.19904 0.21917 0.22344 0.22714 0.23035 0.24052 0.24875 0.25636 0.26251 0.28455 0.31621 0.34113 0.34355 0.35111 0.35139 0.35270 0.35318 0.39738 0.42332 0.44745 0.46143 0.46599 0.47799 0.49190 0.51235 0.51816 0.89913 RFO step: Lambda=-3.62089363D-08. 1 2 0.00092122 0.00000062 0.00000056 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.45036 3.48015 3.58003 2.65114 1.88190 2.35634 2.67505 2.68149 2.66323 2.66889 2.06851 2.86015 2.08534 2.08182 2.67040 2.06704 2.67074 2.06876 2.06916 1.72044 1.90716 2.16806 2.05746 2.05560 2.10715 2.04741 2.12859 2.11363 2.06492 2.10464 1.91052 1.90854 1.91551 1.91175 1.92034 1.89708 2.08166 2.09077 2.11071 2.09256 2.09006 2.10054 2.09419 2.08518 2.10381 2.14197 1.91370 2.22748 -1.20182 2.01060 -3.03832 1.15045 -0.92905 -0.01330 3.11988 0.04685 -3.08500 3.11768 -0.01417 3.07481 -0.06836 -0.00060 3.13942 -3.11519 0.01584 0.01698 -3.13518 0.01226 -3.13699 -3.12772 0.00621 3.02509 -0.12544 -1.16565 1.96700 0.91875 -2.23178 -0.00484 3.13456 -3.13574 0.00366 -0.00946 3.13435 3.13983 0.00046 -0.00003 0.00001 0.00005 -0.00004 0.00000 0.00004 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00004 -0.00004 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 0.00000 0.00025 -0.00008 0.00002 0.00006 0.00012 -0.00005 -0.00001 0.00006 0.00001 0.00007 -0.00006 0.00003 0.00004 0.00002 -0.00003 0.00000 0.00001 0.00011 0.00004 0.00005 -0.00009 0.00003 0.00003 0.00008 -0.00011 0.00005 -0.00003 -0.00002 -0.00009 0.00012 -0.00022 0.00014 -0.00008 0.00013 0.00008 0.00000 -0.00007 -0.00005 0.00000 0.00005 0.00001 -0.00003 0.00002 -0.00001 0.00004 -0.00003 -0.00021 -0.00010 -0.00038 -0.00057 -0.00067 0.00048 0.00056 0.00002 0.00008 -0.00010 -0.00004 -0.00010 -0.00015 0.00000 -0.00005 0.00011 0.00016 0.00005 0.00010 0.00002 0.00010 0.00007 0.00015 0.00224 0.00232 0.00241 0.00250 0.00261 0.00270 -0.00002 -0.00002 -0.00007 -0.00007 -0.00001 -0.00001 -0.00009 -0.00009 -0.00006 0.00002 0.00010 -0.00006 -0.00001 0.00001 -0.00004 0.00006 0.00003 -0.00001 0.00000 -0.00007 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00004 0.00004 -0.00007 0.00003 -0.00002 0.00005 -0.00003 -0.00001 0.00002 -0.00001 -0.00013 0.00002 0.00001 0.00001 0.00011 -0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00005 0.00005 0.00007 -0.00003 -0.00004 -0.00011 -0.00011 -0.00011 -0.00006 -0.00005 -0.00033 -0.00050 0.00012 0.00008 0.00012 0.00008 -0.00009 0.00007 -0.00010 0.00007 -0.00010 -0.00012 -0.00007 -0.00008 0.00010 -0.00002 -0.00007 -0.00019 -0.00016 -0.00034 -0.00021 -0.00038 -0.00016 -0.00034 0.00006 0.00004 0.00008 0.00006 -0.00008 -0.00005 0.00004 0.00007 -0.00024 0.00002 0.00036 -0.00014 0.00001 0.00007 0.00008 0.00001 0.00002 0.00005 0.00001 0.00000 -0.00008 0.00002 0.00005 0.00001 -0.00002 0.00000 0.00001 0.00013 0.00000 0.00010 -0.00016 0.00006 0.00001 0.00013 -0.00014 0.00004 -0.00001 -0.00003 -0.00022 0.00014 -0.00021 0.00015 0.00002 0.00011 0.00010 -0.00002 -0.00009 -0.00005 -0.00003 0.00008 0.00000 -0.00007 0.00007 0.00006 0.00001 -0.00007 -0.00032 -0.00021 -0.00049 -0.00063 -0.00073 0.00015 0.00007 0.00014 0.00016 0.00002 0.00005 -0.00019 -0.00008 -0.00010 0.00002 0.00001 0.00004 -0.00002 0.00001 0.00012 0.00008 0.00000 -0.00004 0.00208 0.00199 0.00221 0.00212 0.00245 0.00236 0.00004 0.00002 0.00001 -0.00002 -0.00009 -0.00007 -0.00005 -0.00003 3.45011 3.48017 3.58038 2.65100 1.88191 2.35641 2.67513 2.68151 2.66325 2.66894 2.06852 2.86015 2.08526 2.08184 2.67044 2.06705 2.67072 2.06876 2.06917 1.72056 1.90715 2.16816 2.05730 2.05565 2.10716 2.04754 2.12845 2.11366 2.06492 2.10461 1.91030 1.90868 1.91531 1.91190 1.92037 1.89719 2.08176 2.09076 2.11062 2.09250 2.09003 2.10062 2.09419 2.08511 2.10389 2.14203 1.91371 2.22742 -1.20214 2.01039 -3.03881 1.14982 -0.92978 -0.01315 3.11994 0.04699 -3.08484 3.11771 -0.01412 3.07461 -0.06844 -0.00070 3.13944 -3.11518 0.01587 0.01696 -3.13517 0.01238 -3.13691 -3.12772 0.00617 3.02717 -0.12345 -1.16344 1.96912 0.92121 -2.22942 -0.00480 3.13458 -3.13573 0.00365 -0.00955 3.13428 3.13978 0.00043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000015 0.004012 0.000921 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.875649e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 3 3 4 5 5 6 7 7 8 8 8 9 9 10 10 11 6 5 8 12 19 12 6 7 9 10 13 12 14 15 11 16 11 17 18 1.8259 1.8416 1.8945 1.4029 0.9959 1.2469 1.4156 1.419 1.4093 1.4123 1.0946 1.5135 1.1035 1.1017 1.4131 1.0938 1.4133 1.0947 1.095 -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 5 12 2 2 6 1 1 5 5 5 10 2 2 2 12 12 14 6 6 11 7 7 11 9 9 10 3 3 4 2 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 8 19 6 7 7 5 9 9 10 13 13 12 14 15 14 15 15 11 16 16 11 17 17 10 18 18 4 8 8 98.5738 109.272 124.2206 117.8835 117.7771 120.7309 117.3079 121.9591 121.1018 118.3114 120.5868 109.4645 109.3513 109.7507 109.5352 110.0275 108.6944 119.2702 119.7924 120.9346 119.8947 119.7516 120.3522 119.988 119.4723 120.5396 122.7256 109.647 127.6253 -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 8 8 5 5 5 19 19 2 2 7 7 2 2 6 6 1 1 5 5 5 5 13 13 2 2 14 14 15 15 6 6 16 16 7 7 17 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 5 5 8 8 8 12 12 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 6 7 12 14 15 4 8 1 9 1 9 10 13 10 13 11 16 11 16 11 17 11 17 3 4 3 4 3 4 10 18 10 18 9 18 9 -68.8591 115.1991 -174.0831 65.916 -53.2306 -0.762 178.7557 2.6842 -176.7575 178.6301 -0.8116 176.1735 -3.9169 -0.0343 179.8753 -178.487 0.9073 0.973 -179.6328 0.7022 -179.7364 -179.2054 0.356 173.325 -7.1872 -66.7868 112.701 52.6406 -127.8716 -0.2773 179.5971 -179.6645 0.2099 -0.5422 179.5848 179.8992 -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 0 195.60239999999993 AuxInfo=1/0/N:11,10,9,7,8,6,5,12,1,3,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:19ClSOO1C3C3C3CC3C3C3C3HHHHHHH/rB:;;;s2;s1s5;s5;s2;s6;s7;s9s10;s3s4s8;s7;s8;s8;s9;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;;; 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74382 1.22403 0.97455 1.00953 1.09158 0.91727 1.80325 1.78311 1.80232 0.22684 0.22838 0.22745 0.93496 0.67966 0.91703 0.93118 0.53308 0.95224 0.74104 1.22736 0.97761 1.00785 1.07851 0.86881 1.78847 1.80641 1.80174 0.21224 0.20931 0.21046 0.57674 0.80797 0.74253 0.25208 0.72111 0.65217 1.13229 0.85944 0.95298 0.86414 1.03916 1.26086 1.17703 0.22728 0.50136 0.38052 1.13251 0.85918 0.97782 0.84019 1.27458 1.01273 1.10454 0.39635 0.35452 0.25356 1.17431 0.81396 0.73807 0.59587 0.86597 0.92888 0.82817 -0.01852 -0.00018 0.20494 1.17436 0.81387 0.74693 0.67469 0.94870 0.80494 0.84643 0.00244 -0.02895 0.22246 1.17436 0.81404 0.75705 0.48973 0.92370 0.92049 0.78487 0.07704 0.03040 0.21832 1.17416 0.81419 0.72058 0.78515 0.85553 0.94022 0.92827 0.10787 0.22740 0.20042 1.17436 0.81405 0.75558 0.49346 0.90400 0.93829 0.78938 0.05450 0.06839 0.21459 1.17438 0.81413 0.75671 0.50531 0.90465 0.94628 0.77620 -0.00782 0.15881 0.21362 1.17439 0.81414 0.75809 0.50918 0.93240 0.91634 0.77511 0.14526 -0.02444 0.21940 1.17457 0.81403 0.81068 0.17058 0.90316 0.74080 0.82279 0.10176 0.15725 0.06806 0.51817 0.22514 0.50647 0.19078 0.50812 0.20676 0.51484 0.22390 0.51931 0.23960 0.51882 0.23892 0.47545 0.13646 -0.9428 -2.7931 -2.6351 3.9540 -67.7843 -80.6791 -90.3582 0.5691 -6.5126 -2.0783 11.8229 -1.0719 -10.7510 0.5691 -6.5126 -2.0783 43.3487 -73.8563 -11.0992 -0.1062 -26.6884 -53.9736 -5.8919 -15.6126 -1.1970 -3.9884 -2323.3585 -872.0869 -285.5929 77.2976 -167.2532 88.6018 -6.8206 -17.7182 0.4404 -622.6071 -602.4447 -203.0631 -16.5811 -1.2929 19.9749 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.60239999999993 AuxInfo=1/0/N:11,10,9,7,8,6,5,12,1,3,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:19ClSOO1C3C3C3CC3C3C3C3HHHHHHH/rB:;;;s2;s1s5;s5;s2;s6;s7;s9s10;s3s4s8;s7;s8;s8;s9;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.385385 0.000000 5.396282 4.058365 0.000000 5.331437 3.018380 2.326899 0.000000 2.824732 1.841617 5.204208 4.738179 0.000000 1.825850 2.885760 5.727896 5.553600 1.415577 0.000000 4.127778 2.801671 6.102704 5.623688 1.418985 2.426850 0.000000 3.468657 1.894470 2.384704 2.479899 2.832108 3.438738 3.854118 0.000000 2.771449 4.196037 6.940755 6.923511 2.470221 1.409318 2.823528 4.712602 0.000000 4.633452 4.135136 7.262925 6.982677 2.465481 2.808571 1.412318 5.030056 2.447592 0.000000 4.096473 4.688273 7.627541 7.543441 2.849764 2.435261 2.445753 5.381379 1.413113 1.413294 0.000000 4.679228 2.791183 1.402924 1.246924 4.203464 4.889421 5.141779 1.513527 6.204030 6.410828 6.863275 0.000000 4.988342 2.878371 6.091334 5.425493 2.164480 3.414664 1.094610 4.021573 3.918058 2.183138 3.441906 5.089131 0.000000 2.718493 2.488417 2.699343 3.136746 3.045881 3.172558 4.270460 1.103515 4.420510 5.274385 5.333674 2.150696 4.679066 0.000000 3.987700 2.492628 2.595913 3.214814 2.930696 3.595671 3.645309 1.101651 4.666305 4.711559 5.139481 2.155564 3.764866 1.791839 0.000000 2.870547 5.056581 7.517284 7.638363 3.453239 2.171292 3.917247 5.405297 1.093829 3.444949 2.186897 6.875571 5.011715 4.918987 5.408350 0.000000 5.728112 4.973806 8.046384 7.741399 3.452173 3.903279 2.174303 5.898174 3.441905 1.094740 2.181625 7.211923 2.512577 6.244033 5.482340 4.355207 0.000000 4.943185 5.782978 8.626868 8.628714 3.944694 3.426100 3.441785 6.427198 2.172178 2.183801 1.094953 7.919590 4.353574 6.332517 6.129854 2.514173 2.522865 0.000000 6.239123 4.758235 0.995861 2.408221 6.070239 6.643518 6.951733 3.258010 7.891318 8.161759 8.576175 1.970325 6.855295 3.593787 3.529806 8.470327 8.920912 9.589011 0.000000 1.2492923 0.3927162 0.3367711 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= 144 144 144 144 144 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4465 NPrTT= 22007 LenC2= 3989 LenP2D= 13044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 8.85D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 145 145 145 145 145 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1316.58457668813 -1316.54724071238 0.037335975751 -1316.76366835722 -0.216427644843 -1316.57864411806 0.185024239166 -1316.83057292183 -0.251928803775 -1316.85328177809 -0.022708856256 -1316.85505328977 -0.001771511688 -1316.85513983087 -0.000086541101 -1316.85514713669 -0.000007305814 -1316.85514764989 -0.000000513199 -1316.85523808854 -0.000090438651 -1316.85523812831 -0.000000039775 -1316.85523799647 0.000000131839 -1316.85523824107 -0.000000244598 -1316.85523824370 -0.000000002625 -1316.85523824374 -0.000000000042 -1316.85523824378 -0.000000000043 -1316.85523824377 0.000000000010 -1316.85523824 18 1.313198361754e+03 -4.789569186662e+03 1.320299675879e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 939524096 MDV= 875302734 LenX= 875302734 LenY= 875279793 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.70942061e-01 -1.09889556e+00 -1.03672685e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 16 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.010113407 0.038599343 -0.001519386 0.005325055 0.027891765 0.033266362 0.000148149 -0.005238687 -0.030268089 0.019909910 0.009276669 0.035364978 0.013366831 -0.005223716 -0.002798486 -0.009762231 -0.017944746 -0.000195198 -0.007291659 -0.012614988 -0.000232168 0.004222405 -0.006864641 -0.025226767 -0.013096644 0.001404425 -0.003085099 -0.001277234 -0.013000169 0.000296366 -0.009328974 -0.002530367 -0.002830735 -0.018958617 -0.002799509 -0.000392768 0.005931080 -0.000312289 0.003054226 -0.000214206 -0.003585833 -0.006168500 -0.001838908 -0.007261326 -0.001062324 -0.001266990 0.005590179 -0.000992283 -0.001089785 -0.006112281 0.000535980 -0.005823261 -0.000934856 -0.001686209 0.010931671 0.001661026 0.003940098 0.038599343 0.012532451 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1316.87168301904 -1316.87170866796 -0.000025648928 -1316.87170868197 -0.000000014002 -1316.87170878372 -0.000000101759 -1316.87170882915 -0.000000045429 -1316.87170883726 -0.000000008106 -1316.87170883757 -0.000000000307 -1316.87170883764 -0.000000000070 -1316.87170883762 0.000000000017 -1316.87170884 9 1.312320722059e+03 -4.771702835658e+03 1.311928605058e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 939524096 MDV= 875302734 LenX= 875302734 LenY= 875279793 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= 11325 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.715157 -88.099193 -18.822422 -18.781232 -10.054758 -9.983442 -9.959360 -9.950497 -9.934169 -9.931753 -9.931560 -9.928257 -9.194152 -7.699659 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-0.00422 -0.01004 -0.00201 -0.01159 0.00785 -0.00785 -0.00379 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74384 1.22401 0.97478 1.00994 1.09015 0.92711 1.79989 1.78570 1.80183 0.22742 0.22873 0.22765 0.88758 0.70535 0.90873 0.90284 0.64218 0.95385 0.74108 1.22729 0.97858 1.00735 1.08391 0.88430 1.78790 1.81323 1.79297 0.21260 0.20845 0.21222 0.56442 0.89179 0.62439 0.29301 0.91732 0.48795 1.13238 0.85937 0.95555 0.88858 1.02785 1.26684 1.14706 0.23922 0.51545 0.38140 1.13257 0.85913 0.98100 0.85205 1.25826 1.00955 1.10083 0.38969 0.37055 0.26418 1.17441 0.81401 0.73705 0.61754 0.84978 0.89908 0.82461 0.05578 0.05339 0.14056 1.17452 0.81388 0.74796 0.68418 0.89930 0.77019 0.85667 -0.03512 0.00415 0.16651 1.17444 0.81406 0.75878 0.52842 0.90508 0.89319 0.80018 0.00426 0.12053 0.23165 1.17426 0.81418 0.71741 0.80357 0.83966 0.97575 0.85864 0.10309 0.27290 0.14667 1.17439 0.81409 0.75588 0.51342 0.88183 0.91771 0.81410 0.02053 0.11317 0.21004 1.17442 0.81417 0.75731 0.51331 0.89419 0.91553 0.79582 0.03666 0.14148 0.17642 1.17443 0.81417 0.75812 0.52751 0.92131 0.88441 0.79494 0.15679 -0.00173 0.18490 1.17469 0.81402 0.81261 0.20746 0.89810 0.71372 0.80812 0.09548 0.16428 0.06325 0.51227 0.22397 0.49842 0.19751 0.50201 0.20032 0.51085 0.22863 0.51429 0.24706 0.51424 0.24652 0.47142 0.14441 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl S O O C C C C C C C C H H H H H H H -0.041578 0.271237 -0.413702 -0.217794 -0.166236 -0.082236 -0.230573 -0.706128 -0.215165 -0.219313 -0.214849 0.248267 0.263756 0.304067 0.297676 0.260516 0.238645 0.239241 0.384170 0.00000 -7.17469872e-01 -7.42653963e-01 -1.01121327e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8236 -1.8876 -2.5702 3.6735 -68.6991 -80.8712 -89.5578 3.1485 -6.6274 -2.9837 11.0103 -1.1618 -9.8485 3.1485 -6.6274 -2.9837 3.7223 -26.5217 -7.7431 -12.2075 -13.8573 -56.5162 -17.9145 -4.4277 0.5860 2.6398 -2355.1671 -726.0272 -413.2819 -57.4825 -169.4878 -62.6359 70.9856 -4.8763 91.2193 -584.3278 -614.0195 -191.7557 10.2621 -14.4886 -38.6974 0 -1316.8717088 6.624E-9 2.238E-5 8.1858729,-0.8637726,-7.3221003,2.3408118,-4.9273004,-2.2183294 C01 [X(C8H7Cl1O2S1)] -0.7174699 -0.742654 -1.0112133 @ -0.000012832 -0.000027131 0.000019862 -0.000013612 -0.000028565 0.000052489 -0.000031090 0.000004990 0.000029997 0.000012248 0.000001790 0.000042030 -0.000001551 0.000025679 -0.000006541 0.000021870 0.000066213 -0.000016874 0.000012224 -0.000020532 -0.000002061 0.000035517 0.000034284 -0.000067187 -0.000003332 -0.000006561 0.000011755 -0.000018638 -0.000001529 -0.000002333 -0.000006886 -0.000012890 0.000001015 0.000010049 -0.000034130 -0.000058953 -0.000000829 -0.000007177 -0.000004874 0.000006980 -0.000014658 0.000003817 -0.000007202 -0.000000602 0.000002067 -0.000002235 0.000007994 0.000007038 0.000001640 -0.000004512 -0.000005688 -0.000003602 0.000012110 -0.000005551 0.000001280 0.000005227 -0.000000010 195.60239999999993 AuxInfo=1/0/N:11,10,9,7,8,6,5,12,1,3,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:19ClSOO1C3C3C3CC3C3C3C3HHHHHHH/rB:;;;s2;s1s5;s5;s2;s6;s7;s9s10;s3s4s8;s7;s8;s8;s9;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000029153 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H7ClO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.60239999999993 0 1 AuxInfo=1/0/N:11,10,9,7,8,6,5,12,1,3,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:19ClSOO1C3C3C3CC3C3C3C3HHHHHHH/rB:;;;s2;s1s5;s5;s2;s6;s7;s9s10;s3s4s8;s7;s8;s8;s9;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-786.inp" -scrdir="/scratch/" chk=000029153-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 000029153 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 32 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 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 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 (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| 0.000059 0.000028 0.062023 0.013693 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.004042e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 830.5817972959 150 340 150 52 52 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.60239999999993 AuxInfo=1/0/N:11,10,9,7,8,6,5,12,1,3,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:19ClSOO1C3C3C3CC3C3C3C3HHHHHHH/rB:;;;s2;s1s5;s5;s2;s6;s7;s9s10;s3s4s8;s7;s8;s8;s9;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.385384 0.000000 5.396282 4.058365 0.000000 5.331437 3.018380 2.326899 0.000000 2.824732 1.841618 5.204208 4.738179 0.000000 1.825850 2.885761 5.727896 5.553601 1.415577 0.000000 4.127778 2.801671 6.102704 5.623689 1.418985 2.426850 0.000000 3.468657 1.894470 2.384704 2.479900 2.832108 3.438738 3.854118 0.000000 2.771449 4.196037 6.940754 6.923511 2.470221 1.409318 2.823527 4.712602 0.000000 4.633452 4.135137 7.262925 6.982677 2.465481 2.808571 1.412318 5.030056 2.447592 0.000000 4.096474 4.688274 7.627541 7.543442 2.849765 2.435261 2.445753 5.381379 1.413113 1.413294 0.000000 4.679228 2.791183 1.402924 1.246923 4.203464 4.889421 5.141779 1.513528 6.204030 6.410828 6.863275 0.000000 4.988342 2.878371 6.091334 5.425494 2.164480 3.414663 1.094610 4.021572 3.918057 2.183138 3.441906 5.089131 0.000000 2.718493 2.488417 2.699343 3.136746 3.045881 3.172559 4.270460 1.103515 4.420509 5.274385 5.333675 2.150696 4.679065 0.000000 3.987699 2.492628 2.595913 3.214814 2.930696 3.595670 3.645309 1.101651 4.666304 4.711559 5.139481 2.155565 3.764865 1.791839 0.000000 2.870548 5.056581 7.517284 7.638364 3.453239 2.171292 3.917247 5.405297 1.093830 3.444949 2.186897 6.875571 5.011715 4.918988 5.408350 0.000000 5.728113 4.973806 8.046384 7.741400 3.452174 3.903279 2.174303 5.898174 3.441906 1.094741 2.181626 7.211923 2.512577 6.244034 5.482340 4.355208 0.000000 4.943185 5.782979 8.626868 8.628714 3.944694 3.426100 3.441785 6.427198 2.172178 2.183801 1.094953 7.919591 4.353574 6.332517 6.129854 2.514173 2.522866 0.000000 6.239123 4.758235 0.995861 2.408221 6.070239 6.643518 6.951733 3.258010 7.891318 8.161759 8.576176 1.970325 6.855295 3.593787 3.529806 8.470326 8.920912 9.589011 0.000000 C8H7ClO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.60239999999993 AuxInfo=1/0/N:11,10,9,7,8,6,5,12,1,3,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:19ClSOO1C3C3C3CC3C3C3C3HHHHHHH/rB:;;;s2;s1s5;s5;s2;s6;s7;s9s10;s3s4s8;s7;s8;s8;s9;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;;; 1.2492924 0.3927162 0.3367711 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= 4465 NPrTT= 22007 LenC2= 3989 LenP2D= 13044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 8.85D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 144 144 144 145 145 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1316.61540924606 -1316.55480277437 0.060606471689 -1316.77607125068 -0.221268476313 -1316.51534126020 0.260729990482 -1316.84346046148 -0.328119201279 -1316.86929194678 -0.025831485303 -1316.87153639951 -0.002244452729 -1316.87165544471 -0.000119045202 -1316.87166315620 -0.000007711490 -1316.87166407523 -0.000000919034 -1316.87170696249 -0.000042887260 -1316.87170700818 -0.000000045688 -1316.87170691240 0.000000095779 -1316.87170716389 -0.000000251484 -1316.87170717606 -0.000000012175 -1316.87170717663 -0.000000000565 -1316.87170717665 -0.000000000023 -1316.87170717666 -0.000000000006 -1316.87170718 18 1.312320694757e+03 -4.771702714385e+03 1.311928515156e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943007. IVT= 88132 IEndB= 88132 NGot= 939524096 MDV= 875302490 LenX= 875302490 LenY= 875279549 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= 11325 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65860755. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 8.49D-15 1.67D-09 XBig12= 2.64D+02 7.54D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 8.49D-15 1.67D-09 XBig12= 5.33D+01 2.24D+00. 57 vectors produced by pass 2 Test12= 8.49D-15 1.67D-09 XBig12= 4.35D-01 6.96D-02. 57 vectors produced by pass 3 Test12= 8.49D-15 1.67D-09 XBig12= 3.37D-04 2.38D-03. 49 vectors produced by pass 4 Test12= 8.49D-15 1.67D-09 XBig12= 7.87D-08 3.77D-05. 12 vectors produced by pass 5 Test12= 8.49D-15 1.67D-09 XBig12= 9.07D-12 3.11D-07. 3 vectors produced by pass 6 Test12= 8.49D-15 1.67D-09 XBig12= 1.03D-15 4.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 292 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.311 -10.253 112.501 12.613 4.148 74.018 267.449 -19.518 227.413 40.615 17.423 146.523 (Enter /mnt/data/applications/G09/g09/l716.exe) PT598.100S Wed May 3 10:29:53 2017 -100.71516 -88.09920 -18.82241 -18.78123 -10.05475 -9.98344 -9.95936 -9.95050 -9.93417 -9.93175 -9.93156 -9.92826 -9.19416 -7.69967 -7.01988 -7.00638 -7.00571 -5.72348 -5.71869 -5.70761 -1.02958 -0.95096 -0.82591 -0.77342 -0.74977 -0.70506 -0.68332 -0.63796 -0.56920 -0.56241 -0.53720 -0.47534 -0.46098 -0.44324 -0.43409 -0.42178 -0.42099 -0.39786 -0.38921 -0.36845 -0.36606 -0.34957 -0.33823 -0.33389 -0.30491 -0.30045 -0.28843 -0.27919 -0.25251 -0.24642 -0.23532 -0.20539 -0.06969 -0.06215 -0.06067 -0.03634 -0.00464 0.02909 0.04432 0.07588 0.09861 0.11300 0.11821 0.12507 0.13688 0.14341 0.15839 0.16727 0.19790 0.21292 0.22997 0.23534 0.24964 0.25860 0.26439 0.27951 0.30184 0.32337 0.32562 0.33301 0.34171 0.34862 0.35042 0.37036 0.37711 0.37839 0.39313 0.39866 0.41409 0.41742 0.43066 0.46515 0.47302 0.49404 0.50757 0.53347 0.56967 0.57527 0.58040 0.59111 0.60212 0.62222 0.63601 0.66269 0.67515 0.71853 0.72059 0.73214 0.74451 0.77703 0.79931 0.81810 0.83701 0.87767 0.89722 0.90075 0.93611 0.93916 0.99759 1.01795 1.03589 1.10939 1.11514 1.14947 1.20094 1.21909 1.26326 1.43940 1.54466 1.63384 5.13264 5.15649 5.24087 5.87705 5.89971 5.93068 7.42738 8.83304 22.25210 22.35707 22.50147 22.54264 22.58774 22.62732 22.63449 22.75259 41.43356 41.50042 191.67693 217.73521 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl S O O C C C C C C C C H H H H H H H -0.041537 0.271264 -0.413709 -0.217820 -0.166103 -0.082255 -0.230642 -0.706251 -0.215183 -0.219312 -0.214882 0.248323 0.263758 0.304076 0.297681 0.260525 0.238648 0.239258 0.384162 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl S O O C C C C C C C C -0.041537 0.271264 -0.029547 -0.217820 -0.166103 -0.082255 0.033116 -0.104495 0.045341 0.019336 0.024376 0.248323 0.00000 7.68574895e-01 -2.31327602e-01 1.20186538e+00 1.61310845e+02 -1.02530630e+01 1.12500588e+02 1.26125434e+01 4.14812389e+00 7.40177921e+01 -7.1272 -0.0027 -0.0012 0.0014 1.0643 5.6929 25.1309 33.3104 57.6050 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 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 25.0537 33.2792 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