Gaussian 09 GINC-KIMIK2154 CBGUSER 000006362 EM64L-G09RevD.01 14-Apr-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 162.93656999999996 0 1 AuxInfo=1/0/N:3,4,2,1/E:(1,2)/rA:11ICCCHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3822.inp" -scrdir="/scratch/" chk=000006362.chk nprocshared=12 mem=21GB #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 000006362 1 2 3 4 5 6 7 8 9 10 11 127 12 12 12 1 1 1 1 1 1 1 126.9004000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 2 2 3 3 3 4 4 4 2 3 4 5 6 7 8 9 10 11 2.1583 1.5259 1.5257 1.0961 1.0956 1.0953 1.0959 1.0955 1.0954 1.0959 estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 6 6 7 2 2 2 9 9 10 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 3 4 5 4 5 5 6 7 8 7 8 8 9 10 11 10 11 11 109.6921 109.6777 108.408 111.1322 108.9367 108.9417 111.1881 110.5434 111.7559 107.5987 107.8057 107.776 111.1935 110.5502 111.7657 107.5883 107.8017 107.7672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 7 8 6 7 8 6 7 8 9 10 11 9 10 11 9 10 11 59.4692 178.9122 -61.0489 -179.0803 -59.6373 60.4016 -59.0452 60.3978 -179.5632 -59.4698 -178.9077 61.0535 179.0713 59.6334 -60.4054 59.0391 -60.3988 179.5624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 56 100 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 11 11 11 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= 703 NPrTT= 3250 LenC2= 704 LenP2D= 2803. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 55 RedAO= T EigKep= 7.47D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00407 0.00425 0.02749 0.05035 0.05466 0.05468 0.05798 0.05808 0.10032 0.11699 0.15913 0.16000 0.16000 0.16000 0.16455 0.16633 0.17114 0.22765 0.29814 0.31528 0.34107 0.34131 0.34142 0.34178 0.34199 0.34277 0.35452 RFO step: Lambda=-2.19402594D-06. 1 2 3 0.00197898 0.00000276 0.00000000 0.00000323 0.00000201 0.00000201 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 4.27203 2.89824 2.89825 2.08427 2.08356 2.09653 2.08612 2.08356 2.09653 2.08612 1.90231 1.90234 1.76536 1.98909 1.94530 1.94530 1.95296 1.89834 1.93911 1.89095 1.89293 1.88788 1.95296 1.89832 1.93910 1.89097 1.89294 1.88789 1.01829 3.10669 -1.10036 -3.13581 -1.04741 1.02873 -0.91542 1.17297 -3.03407 -1.01826 -3.10666 1.10038 3.13585 1.04745 -1.02869 0.91546 -1.17294 3.03411 -0.00006 -0.00021 -0.00021 -0.00012 -0.00006 -0.00022 -0.00009 -0.00006 -0.00022 -0.00009 -0.00017 -0.00017 0.00011 0.00038 -0.00010 -0.00010 0.00007 0.00021 0.00023 -0.00016 -0.00014 -0.00023 0.00007 0.00021 0.00024 -0.00016 -0.00014 -0.00023 0.00005 0.00003 0.00002 -0.00004 -0.00007 -0.00007 0.00006 0.00004 0.00003 -0.00005 -0.00003 -0.00002 0.00004 0.00007 0.00007 -0.00006 -0.00004 -0.00003 0.00237 -0.00063 -0.00063 -0.00032 -0.00028 -0.00011 -0.00025 -0.00028 -0.00011 -0.00025 -0.00028 -0.00028 -0.00084 0.00045 0.00039 0.00039 -0.00004 0.00030 -0.00015 -0.00006 0.00014 -0.00020 -0.00004 0.00030 -0.00015 -0.00006 0.00014 -0.00019 0.00103 0.00113 0.00099 0.00076 0.00086 0.00072 0.00199 0.00209 0.00195 -0.00102 -0.00112 -0.00098 -0.00076 -0.00086 -0.00072 -0.00199 -0.00208 -0.00194 -0.00093 -0.00037 -0.00038 -0.00016 0.00000 -0.00054 -0.00009 0.00000 -0.00053 -0.00009 -0.00154 -0.00154 0.00027 0.00164 0.00042 0.00043 0.00058 0.00102 0.00173 -0.00121 -0.00080 -0.00147 0.00058 0.00102 0.00174 -0.00122 -0.00080 -0.00148 0.00140 0.00092 0.00080 -0.00060 -0.00108 -0.00120 0.00171 0.00123 0.00111 -0.00144 -0.00096 -0.00083 0.00056 0.00104 0.00117 -0.00175 -0.00127 -0.00115 0.00144 -0.00100 -0.00101 -0.00048 -0.00028 -0.00064 -0.00035 -0.00028 -0.00064 -0.00035 -0.00182 -0.00183 -0.00057 0.00209 0.00080 0.00081 0.00054 0.00132 0.00158 -0.00127 -0.00066 -0.00167 0.00054 0.00132 0.00159 -0.00128 -0.00066 -0.00167 0.00243 0.00205 0.00179 0.00016 -0.00022 -0.00049 0.00370 0.00332 0.00306 -0.00247 -0.00208 -0.00182 -0.00020 0.00019 0.00045 -0.00374 -0.00336 -0.00309 4.27347 2.89724 2.89724 2.08379 2.08328 2.09589 2.08577 2.08328 2.09589 2.08577 1.90050 1.90051 1.76479 1.99117 1.94611 1.94610 1.95350 1.89966 1.94070 1.88969 1.89227 1.88621 1.95350 1.89965 1.94069 1.88969 1.89227 1.88622 1.02072 3.10874 -1.09857 -3.13565 -1.04763 1.02824 -0.91172 1.17630 -3.03101 -1.02073 -3.10875 1.09857 3.13565 1.04763 -1.02824 0.91172 -1.17630 3.03102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000381 0.000140 0.004996 0.001979 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.031740e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 2 2 3 3 3 4 4 4 2 3 4 5 6 7 8 9 10 11 2.2607 1.5337 1.5337 1.1029 1.1026 1.1094 1.1039 1.1026 1.1094 1.1039 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 1 1 1 3 3 4 2 2 2 6 6 7 2 2 2 9 9 10 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 3 4 5 4 5 5 6 7 8 7 8 8 9 10 11 10 11 11 108.9944 108.9959 101.1479 113.9663 111.4576 111.4574 111.8966 108.7668 111.103 108.3437 108.4572 108.1675 111.8965 108.766 111.1024 108.3444 108.4573 108.1682 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 7 8 6 7 8 6 7 8 9 10 11 9 10 11 9 10 58.3436 178.0001 -63.046 -179.6687 -60.0122 58.9417 -52.45 67.2065 -173.8396 -58.342 -177.9987 63.0474 179.6711 60.0144 -58.9396 52.4523 -67.2045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 162.93656999999996 AuxInfo=1/0/N:3,4,2,1/E:(1,2)/rA:11ICCCHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;; 0.000000 2.158282 0.000000 3.034124 1.525874 0.000000 3.033762 1.525732 2.516900 0.000000 2.711742 1.096056 2.148284 2.148224 0.000000 3.175156 2.176479 1.095595 3.476543 2.493214 0.000000 4.038002 2.168189 1.095331 2.766721 2.492143 1.767976 0.000000 3.199205 2.183763 1.095875 2.791291 3.074893 1.770751 1.770203 0.000000 3.174761 2.176361 3.476540 1.095517 2.493161 4.325200 3.770649 3.802736 0.000000 4.037842 2.168217 2.766793 1.095422 2.492242 3.770808 2.564700 3.138350 1.767869 0.000000 3.198941 2.183763 2.791433 1.095880 3.074921 3.802878 3.138433 2.618600 1.770645 1.770180 0.000000 8.0867293 2.1909806 1.8272462 -0.62423 -0.52498 -0.42403 -0.40198 -0.38031 -0.35269 -0.31916 -0.31503 -0.29351 -0.22334 -0.22252 -0.05611 0.03501 0.04012 0.04727 0.10565 0.11093 0.12922 0.14286 0.16887 0.17404 0.18209 0.19819 0.21915 0.25854 0.26957 0.27997 0.29573 0.30984 0.33566 0.37923 0.43099 0.44787 0.70899 0.76056 0.77998 0.78719 0.94911 0.95300 1.01886 1.04928 1.07359 1.08909 1.10798 1.21084 1.23382 12.64900 22.46209 22.61028 22.62814 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 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 -9.95151 -9.89612 -9.89610 -0.74472 -0.63364 -0.62423 -0.52498 -0.42403 -0.40198 -0.38031 -0.35269 -0.31916 -0.31503 -0.29351 -0.22334 -0.22252 -0.05611 0.03501 0.04012 0.04727 0.10565 0.11093 0.12922 0.14286 0.16887 0.17404 0.18209 0.19819 0.21915 0.25854 0.26957 0.27997 0.29573 0.30984 0.33566 0.37923 0.43099 0.44787 0.70899 0.76056 0.77998 0.78719 0.94911 0.95300 1.01886 1.04928 1.07359 1.08909 1.10798 1.21084 1.23382 12.64900 22.46209 22.61028 22.62814 0.00020 -0.00003 -0.00011 0.14234 -0.00019 0.46167 -0.18829 0.08478 -0.11373 -0.00002 -0.00004 -0.02290 0.00005 0.05795 -0.00162 0.00000 -0.16589 -0.01796 0.00000 0.02128 -0.00013 0.07937 -0.00113 -0.01343 0.00000 0.01656 0.01357 0.00002 -0.00002 -0.07696 0.01689 0.00002 -0.00004 -0.02159 -0.00001 -0.08654 -0.10426 0.00018 -0.13323 0.00231 0.00017 -0.06844 -0.00001 0.00731 0.01777 -0.04366 0.00003 0.03002 -0.00003 0.00002 -0.01281 -1.88837 0.01642 0.00005 -0.03843 0.00108 0.00016 0.00059 0.10068 -0.00017 0.42094 -0.20800 0.11704 -0.15365 -0.00002 -0.00005 -0.03636 0.00008 0.10885 -0.00921 0.00001 -0.48390 -0.11336 -0.00003 0.18303 -0.00057 0.29723 -0.24731 -0.12308 -0.00002 -0.12909 -0.28600 0.00029 0.00004 0.17967 0.04271 -0.00003 0.00005 -0.03217 0.00009 -1.05174 -0.77755 0.00111 -0.14764 -0.10645 0.00032 -0.17510 0.00001 0.15879 -0.02959 -0.18193 0.00010 0.16238 -0.00007 0.00006 -0.16329 2.50287 -0.07158 -0.00005 0.03011 -0.00069 0.00007 0.00026 -0.05907 0.00002 -0.04669 -0.06011 0.10788 -0.14503 -0.00001 -0.00008 -0.06241 0.00012 0.37640 0.15280 -0.00015 0.33847 0.04119 -0.00001 -0.23194 0.00008 -0.02092 0.07815 -0.03086 0.00001 -0.03486 -0.07755 0.00005 0.00003 0.07530 0.03352 -0.00003 0.00003 -0.06566 0.00002 -0.13843 -0.11937 0.00020 -0.88382 0.51824 -0.00016 0.10638 -0.00054 -0.75756 0.47625 0.39604 -0.00025 -0.25204 0.00006 -0.00058 0.64738 0.21443 0.01549 -0.00006 0.03741 0.00000 0.00016 -0.00004 0.00002 -0.01743 0.00000 0.00001 -0.00002 0.00003 0.08533 0.04140 -0.00009 -0.03982 0.00001 0.00069 0.56011 -0.00005 0.00003 -0.17422 0.00002 0.01737 0.00007 -0.00001 0.00001 0.08232 0.00003 0.00003 0.04698 0.03225 0.00000 -0.00006 -0.03707 -0.07592 -0.00004 -0.00876 0.00002 0.00012 0.04570 0.00016 0.00089 -1.47031 -0.00342 -0.20812 0.00028 -0.00009 -0.00007 0.04026 0.00001 -0.05519 -0.20071 -0.00027 -0.00006 -0.00001 -0.00816 -0.00002 0.00006 0.00000 0.00002 0.01186 -0.00001 0.01597 0.03470 0.03460 0.04027 0.00001 0.00000 0.10391 -0.00030 -0.10532 0.53710 -0.00068 -0.09340 -0.16921 -0.00004 -0.01256 0.00003 -0.04300 -0.03756 -0.07873 0.00001 0.07263 0.00406 0.00001 -0.00003 0.00534 0.01065 -0.00001 0.00000 -0.02378 0.00001 -0.00363 0.03891 -0.00008 0.52059 1.15946 0.00254 -0.75498 -0.00004 0.04123 -0.00390 0.02105 -0.00001 0.07545 -0.00003 -0.00001 -0.01880 -0.01990 -0.00297 0.00000 -0.00222 -0.00082 -0.00021 -0.00079 0.00165 0.00001 -0.02128 -0.00372 0.03346 -0.04960 0.00000 -0.00004 -0.03137 0.00006 0.23308 0.13108 -0.00013 0.68890 0.16329 0.00000 -0.74405 0.00040 -0.16029 0.36007 0.03950 0.00006 0.06688 0.18067 -0.00021 -0.00004 0.01766 0.05416 -0.00005 0.00007 -0.07519 0.00002 1.06245 0.89378 -0.00147 1.72490 -0.69265 -0.00048 0.16566 0.00079 0.94275 -0.53320 -0.20651 0.00013 0.16387 0.00008 0.00046 -0.51671 -0.88151 0.05262 0.00004 -0.02321 0.00000 -0.00009 0.00002 0.00000 -0.00453 0.00000 0.00000 -0.00001 0.00001 0.04253 0.02227 -0.00006 -0.02464 0.00000 0.00058 0.47296 -0.00009 0.00009 -0.48522 0.00006 -0.14477 -0.00007 0.00000 0.00005 0.25575 0.00006 -0.00005 -0.00995 0.06818 -0.00006 -0.00023 -0.17469 -0.44495 -0.00023 -0.01049 -0.00001 -0.00103 -0.38853 -0.00035 -0.00125 2.05710 0.00468 0.31891 -0.00037 0.00020 -0.00010 -0.12123 0.00008 0.25687 0.12087 0.00021 0.00026 -0.00001 0.00537 0.00002 0.00047 0.00002 0.00009 -0.00468 0.00000 0.00411 0.00321 0.01376 0.01408 0.00000 0.00000 0.05584 -0.00016 -0.06604 0.45244 -0.00057 -0.19469 -0.42540 -0.00011 -0.03214 -0.00017 0.01168 -0.20662 -0.35675 0.00001 0.35431 -0.04757 0.00017 -0.00013 0.12373 0.16908 -0.00002 0.00023 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-1.18740 -0.63296 -1.28786 -1.36537 -0.36345 0.55367 -0.13395 -0.21855 -0.08792 0.12181 0.32518 -0.17184 0.39946 -0.53131 0.51011 -0.62074 -0.42089 -0.52218 1.35822 -0.62650 -0.93382 0.99341 0.74493 -0.71986 -1.49391 0.03413 -0.16961 -0.61138 -0.07857 0.14214 0.06903 -0.00026 0.00009 -0.00047 0.05141 -0.09222 -0.04149 -0.09593 -0.07743 0.03210 -0.09533 0.18068 0.15436 -0.03864 0.07866 -0.00281 -0.00998 -0.02572 -0.01153 0.01907 0.00594 0.04999 -0.00425 0.00252 -0.04313 0.11810 -0.08517 0.06336 -0.06101 -0.02343 -0.02230 0.08164 0.01644 0.00855 0.06126 -0.02615 -0.02383 0.01819 -0.07023 -0.10436 -0.10046 -0.01988 -0.16393 -0.20810 0.40441 -0.19090 0.71246 -0.63179 0.45459 -0.68385 0.50534 0.39485 0.05098 0.02311 -0.01109 -0.00638 0.00048 -0.00218 0.00340 0.00358 -0.01128 -0.00113 -0.03082 -0.04127 0.02053 -0.06354 0.10455 0.13963 -0.02101 0.06794 -0.03472 -0.02682 -0.02492 -0.03644 0.16556 -0.18632 0.39020 -0.47870 -0.56831 -0.50428 1.21707 -0.50936 1.54936 -1.09352 -0.49787 -0.19318 0.23611 -0.44443 -0.40238 0.22438 0.26176 0.20768 0.44116 -0.70398 -0.23940 -0.27728 -0.07891 -0.58575 1.34894 -1.02757 0.70144 -1.07904 0.94301 -0.97081 1.34261 -0.16898 -0.28004 0.08211 -0.09389 0.13129 0.07596 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 H 1S 2S 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.03507 0.95108 0.74838 1.06082 1.03506 0.34712 0.85315 0.81525 0.02589 0.04708 0.04207 1.17446 0.81422 0.72132 0.73353 0.73170 0.89409 0.93574 0.13514 0.09746 0.26372 1.17424 0.81434 0.72843 0.66173 0.91007 0.88303 0.92678 0.18328 0.13528 0.20241 1.17424 0.81434 0.72842 0.66170 0.91011 0.88304 0.92679 0.18341 0.13518 0.20242 0.51543 0.19815 0.51276 0.24252 0.51327 0.26385 0.51131 0.24873 0.51279 0.24244 0.51324 0.26390 0.51131 0.24871 -2.2814 0.0007 0.3097 2.3024 -41.8229 -40.9812 -40.8230 0.0004 -0.8657 -0.0001 -0.6139 0.2278 0.3860 0.0004 -0.8657 -0.0001 -72.5692 0.0194 5.2830 -27.1244 0.0057 -0.9169 -27.0915 0.0063 2.5065 0.0009 -550.2002 -227.1749 -87.9488 0.0188 -8.7294 0.0305 -0.0020 5.8755 -0.0009 -142.6491 -118.0125 -54.2906 0.0023 2.1338 0.0102 0 0 0 0 0 0 0 0 0 0 0 162.93656999999996 AuxInfo=1/0/N:3,4,2,1/E:(1,2)/rA:11ICCCHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;; 0.000000 2.260661 0.000000 3.117646 1.533683 0.000000 3.117676 1.533687 2.572021 0.000000 2.700230 1.102949 2.192323 2.192324 0.000000 3.241351 2.197521 1.102572 3.531565 2.516937 0.000000 4.130223 2.162836 1.109438 2.813193 2.566026 1.793450 0.000000 3.278216 2.188608 1.103927 2.838848 3.109179 1.790255 1.792552 0.000000 3.241374 2.197527 3.531567 1.102575 2.516951 4.376439 3.819477 3.852829 0.000000 4.130236 2.162826 2.813197 1.109434 2.565998 3.819462 2.598430 3.181820 1.793457 0.000000 3.278261 2.188605 2.838824 1.103927 3.109176 3.852816 3.181772 2.659518 1.790260 1.792557 0.000000 7.8279964 2.0642077 1.7254983 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 55 55 55 55 55 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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= 703 NPrTT= 3250 LenC2= 703 LenP2D= 2796. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 55 RedAO= T EigKep= 8.27D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 55 55 55 55 55 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -129.656242905076 -129.683792360796 -0.027549455720 -129.767081614930 -0.083289254134 -129.770346126825 -0.003264511894 -129.771556055077 -0.001209928253 -129.771567787660 -0.000011732583 -129.771568173756 -0.000000386096 -129.771568177995 -0.000000004239 -129.771568178177 -0.000000000182 -129.771568178181 -0.000000000003 -129.771568178181 -0.000000000001 -129.771568178 11 1.212355671210e+02 -5.117045912634e+02 1.525523186057e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2088907. IVT= 28637 IEndB= 28637 NGot= 2818572288 MDV= 2817357082 LenX= 2817357082 LenY= 2817353616 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= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.97591485e-01 2.86267844e-04 1.21863034e-01 1 2 3 4 5 6 7 8 9 10 11 53 6 6 6 1 1 1 1 1 1 1 0.018187115 -0.000017255 -0.000677199 -0.025073105 -0.000038180 -0.001173977 0.004423006 -0.007217675 -0.000736460 0.004287388 0.007252806 -0.000762465 0.007701179 -0.000000353 0.005605751 0.001929580 -0.005192661 0.001486164 -0.007667981 0.001844435 0.002826229 0.000929159 0.000564037 -0.005447005 0.001964288 0.005232466 0.001508460 -0.007618016 -0.001851572 0.002815690 0.000937385 -0.000576047 -0.005445189 0.025073105 0.006659392 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -129.774993132104 -129.775060572653 -0.000067440549 -129.775049082027 0.000011490626 -129.775066085365 -0.000017003339 -129.775066535917 -0.000000450552 -129.775066546935 -0.000000011017 -129.775066547325 -0.000000000391 -129.775066547329 -0.000000000003 -129.775066547 8 1.210549694239e+02 -5.081280730678e+02 1.508653754266e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2088907. IVT= 28637 IEndB= 28637 NGot= 2818572288 MDV= 2817357082 LenX= 2817357082 LenY= 2817353616 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= 1540 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 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 -9.960900 -9.903697 -9.903682 -0.738132 -0.635101 -0.616477 -0.525774 -0.421771 -0.403053 -0.378469 -0.355328 -0.323031 -0.322148 -0.282940 -0.220603 -0.220433 -0.071089 0.035299 0.040654 0.044992 0.104155 0.104444 0.123404 0.141662 0.162438 0.169407 0.174863 0.189503 0.210864 0.256353 0.264926 0.278293 0.297166 0.311403 0.334987 0.363822 0.423579 0.441986 0.708000 0.757382 0.781592 0.781694 0.937406 0.941373 1.019887 1.031758 1.064397 1.082471 1.097882 1.195564 1.205275 12.399507 22.446263 22.601540 22.611224 15.961797 15.956277 15.957885 1.277136 1.366219 0.604674 1.223959 0.948150 0.885949 1.062197 1.000572 1.200308 1.094992 0.879715 0.546852 0.560804 1.170172 0.290286 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0.00312 0.00252 -0.00072 0.01739 -0.01807 -0.02916 0.05429 -0.08793 -0.07142 -0.10782 -0.02758 0.02564 -0.12936 -0.03747 0.06567 0.12122 0.02235 -0.01401 -0.09074 0.29026 -0.67928 -0.91358 -0.68334 -1.26719 -0.15419 1.15511 -1.16148 0.32372 0.54552 -0.26015 -0.22462 -0.06889 0.16021 0.40145 0.19773 0.38721 -0.53472 0.35809 -0.77182 -0.31595 -0.40108 -0.77162 1.34984 -0.88060 0.96639 -0.78843 -0.60484 -1.39479 -0.07132 -0.18687 -0.57437 -0.07720 -0.13480 0.06599 -0.00026 -0.00020 -0.00040 0.05343 0.09156 -0.03784 -0.09449 -0.07438 0.05264 -0.10602 0.17318 -0.04185 0.15464 0.06986 -0.00298 -0.00802 -0.03126 -0.01272 0.01991 0.00362 0.05191 -0.00811 0.00379 -0.06144 0.11124 -0.08088 -0.05520 -0.07534 0.02227 -0.01171 0.08192 0.01446 0.00600 0.05871 -0.02767 0.01984 0.01676 -0.06976 -0.14904 -0.11521 -0.12728 -0.00864 0.33089 -0.21888 -0.20673 0.70761 0.59566 0.49309 -0.71771 -0.48875 0.40401 0.04216 0.02197 0.01040 -0.00641 0.00050 0.00288 0.00262 0.00275 0.01311 -0.00075 -0.03209 -0.04072 0.03574 -0.06840 0.10214 -0.02471 0.13950 0.06218 -0.03261 -0.02466 -0.03965 -0.03318 0.17472 -0.21154 0.41913 -0.40908 -0.47414 -0.62238 1.09393 -0.49429 -1.52948 -1.17129 0.44549 -0.21517 0.25783 -0.33549 -0.43298 0.13897 0.36787 -0.10784 0.40980 -0.67636 -0.21807 -0.44935 -0.40707 -0.08087 -0.92948 1.29532 0.76720 -1.07158 -0.84936 -0.98766 1.40114 0.14087 -0.27791 0.08492 -0.09249 -0.12485 0.07559 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 H 1S 2S 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.03685 0.94923 0.73948 1.05443 1.03602 0.38272 0.86152 0.83699 0.02417 0.04930 0.04618 1.17458 0.81419 0.72887 0.72437 0.69093 0.88973 0.92781 0.17199 0.08426 0.24206 1.17426 0.81437 0.72808 0.67330 0.90346 0.87791 0.92478 0.17958 0.13529 0.20155 1.17426 0.81437 0.72808 0.67330 0.90350 0.87787 0.92478 0.17964 0.13523 0.20154 0.51262 0.20158 0.50909 0.24544 0.50680 0.27569 0.50763 0.25283 0.50909 0.24545 0.50680 0.27569 0.50763 0.25283 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 I C C C H H H H H H H -0.016901 -0.448794 -0.612568 -0.612563 0.285804 0.245463 0.217510 0.239540 0.245461 0.217511 0.239538 0.00000 -1.04158597e+00 3.12908605e-04 1.31928389e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6474 0.0008 0.3353 2.6686 -42.5449 -40.7768 -40.9569 0.0006 -0.6522 0.0002 -1.1187 0.6494 0.4693 0.0006 -0.6522 0.0002 -77.6795 0.0322 4.0140 -28.5882 0.0083 -0.8626 -28.5456 0.0107 2.1517 0.0009 -588.5372 -231.5452 -88.1986 0.0462 -9.9766 0.0725 -0.0016 3.9126 -0.0016 -150.6251 -125.7524 -55.3062 0.0039 1.1900 0.0231 0 -129.7750665 9.662E-9 1.97E-4 -0.8316893,0.4827992,0.3488901,0.0004796,-0.4848942,0.0001575 C01 [X(C3H7I1)] -1.041586 0.0003129 0.1319284 @ -0.000082188 0.000000110 -0.000159358 -0.000476416 0.000000996 0.000128778 0.000347036 0.000426444 0.000173427 0.000352920 -0.000428482 0.000173786 0.000060600 -0.000000110 -0.000129411 -0.000113376 -0.000010483 -0.000057840 0.000191084 -0.000157045 -0.000125587 -0.000177310 -0.000153948 0.000090104 -0.000114265 0.000009636 -0.000058355 0.000189320 0.000158106 -0.000125790 -0.000177403 0.000154776 0.000090246 162.93656999999996 AuxInfo=1/0/N:3,4,2,1/E:(1,2)/rA:11ICCCHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000006362 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C3H7I)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.93656999999996 0 1 AuxInfo=1/0/N:3,4,2,1/E:(1,2)/rA:11ICCCHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7884.inp" -scrdir="/scratch/" chk=000006362-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000006362 1 2 3 4 5 6 7 8 9 10 11 127 12 12 12 1 1 1 1 1 1 1 126.9004000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 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 (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| 0.000459 0.000195 0.006788 0.002356 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.306367e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 106.4326621464 55 119 55 16 16 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 162.93656999999996 AuxInfo=1/0/N:3,4,2,1/E:(1,2)/rA:11ICCCHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;; 0.000000 2.260661 0.000000 3.117646 1.533683 0.000000 3.117676 1.533687 2.572021 0.000000 2.700230 1.102949 2.192323 2.192324 0.000000 3.241351 2.197522 1.102572 3.531566 2.516937 0.000000 4.130223 2.162836 1.109438 2.813194 2.566026 1.793450 0.000000 3.278216 2.188607 1.103926 2.838848 3.109178 1.790254 1.792552 0.000000 3.241374 2.197527 3.531567 1.102575 2.516951 4.376439 3.819477 3.852829 0.000000 4.130236 2.162825 2.813196 1.109434 2.565997 3.819461 2.598430 3.181819 1.793457 0.000000 3.278261 2.188605 2.838824 1.103927 3.109177 3.852816 3.181772 2.659518 1.790260 1.792557 0.000000 C3H7I C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 162.93656999999996 AuxInfo=1/0/N:3,4,2,1/E:(1,2)/rA:11ICCCHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;; 7.8279963 2.0642080 1.7254985 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= 703 NPrTT= 3250 LenC2= 703 LenP2D= 2796. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 55 RedAO= T EigKep= 8.27D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 55 55 55 55 55 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -129.670883651846 -129.696165459665 -0.025281807819 -129.768751299295 -0.072585839630 -129.773322874502 -0.004571575207 -129.775038719903 -0.001715845401 -129.775056379333 -0.000017659430 -129.775056966965 -0.000000587632 -129.775056974722 -0.000000007757 -129.775056974980 -0.000000000259 -129.775056974984 -0.000000000003 -129.775056975 10 1.210549604209e+02 -5.081280445866e+02 1.508653650442e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2088779. IVT= 28509 IEndB= 28509 NGot= 4160749568 MDV= 4159534490 LenX= 4159534490 LenY= 4159531024 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= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 4160749399 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2061935. 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= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 1.73D-15 2.78D-09 XBig12= 1.39D+02 1.01D+01. AX will form 36 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.73D-15 2.78D-09 XBig12= 1.46D+01 8.19D-01. 33 vectors produced by pass 2 Test12= 1.73D-15 2.78D-09 XBig12= 2.52D-02 3.21D-02. 32 vectors produced by pass 3 Test12= 1.73D-15 2.78D-09 XBig12= 2.50D-06 3.85D-04. 10 vectors produced by pass 4 Test12= 1.73D-15 2.78D-09 XBig12= 2.33D-10 4.03D-06. 1 vectors produced by pass 5 Test12= 1.73D-15 2.78D-09 XBig12= 3.49D-15 9.43D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 145 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 53.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.656 0.003 42.070 4.619 0.000 34.816 150.360 0.000 56.347 14.345 0.000 54.041 (Enter /mnt/data/applications/G09/g09/l716.exe) PT76.200S 2017-04-14T12:49:31.000+02:00 -9.96090 -9.90370 -9.90368 -0.73813 -0.63510 -0.61648 -0.52577 -0.42177 -0.40305 -0.37847 -0.35533 -0.32303 -0.32215 -0.28294 -0.22060 -0.22043 -0.07109 0.03530 0.04065 0.04499 0.10415 0.10444 0.12340 0.14166 0.16244 0.16941 0.17486 0.18950 0.21086 0.25635 0.26493 0.27829 0.29717 0.31140 0.33499 0.36382 0.42358 0.44199 0.70800 0.75738 0.78159 0.78169 0.93741 0.94137 1.01989 1.03176 1.06440 1.08247 1.09788 1.19556 1.20528 12.39950 22.44626 22.60154 22.61122 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 I C C C H H H H H H H -0.016910 -0.448778 -0.612579 -0.612574 0.285803 0.245464 0.217513 0.239543 0.245462 0.217514 0.239540 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 I C C C -0.016910 -0.162975 0.089942 0.089943 0.00000 1.04312265e+00 8.90226541e-06 1.19345050e-01 8.26557561e+01 3.35559417e-03 4.20698888e+01 4.61910658e+00 1.13471431e-04 3.48155495e+01 -25.6113 -15.3328 -14.8201 0.0002 0.0003 0.0004 229.8098 238.5467 249.7763 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 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 229.7871 238.5467 249.7734 271.0893 383.5308 467.7410 878.1598 925.7898 940.7810 1021.3364 1136.3637 1148.1954 1211.6331 1318.6989 1381.2684 1397.2389 1451.7530 1464.3616 1465.7388 1482.1694 2966.2611 2971.0921 3056.8532 3065.3537 3074.6348 3102.5230 3110.3629 1.1013 2.4197 2.4348 1.2164 2.2192 2.8091 2.7585 1.1511 1.3704 1.2031 2.3729 1.7816 1.3445 1.4110 1.2153 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