Gaussian 09 GINC-KIMIK2066 CBGUSER 000143447 EM64L-G09RevD.01 18-Jul-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 74.0289064 0 1 AuxInfo=1/0/N:5,3,4,1,2/E:(2,3)(4,5)/rA:9FFCCCHHHH/rB:;s1;s2s3;s3s4;s3;s4;s5;s5;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19967.inp" -scrdir="/scratch/" chk=000143447.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000143447 1 2 3 4 5 6 7 8 9 19 19 12 12 12 1 1 1 1 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 2 3 3 3 4 4 5 5 3 4 4 5 6 5 7 8 9 1.3831 1.383 1.5007 1.5006 1.0779 1.5005 1.0779 1.0826 1.0824 estimate D2E/DX2|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 1 1 1 4 5 2 2 2 3 5 3 3 4 4 8 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 4 5 6 6 6 3 5 7 7 7 8 9 8 9 9 117.5198 117.5629 111.8027 120.5306 120.5545 117.5151 117.5603 111.8036 120.5296 120.5545 117.7453 117.8021 117.7489 117.8032 114.8905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 6 6 1 1 6 6 2 2 7 7 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 2 7 2 7 8 9 8 9 8 9 8 9 0.0027 142.507 -142.5089 -0.0046 -144.8297 -0.2436 -2.2079 142.3783 144.8364 0.2425 2.2171 -142.3768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46 100 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 9 9 9 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= 741 NPrTT= 3858 LenC2= 734 LenP2D= 3021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 58 RedAO= T EigKep= 8.51D-03 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02188 0.02482 0.03101 0.03552 0.03875 0.04239 0.09306 0.10936 0.10999 0.14017 0.19701 0.21508 0.28770 0.28921 0.30286 0.35646 0.35754 0.36252 0.37141 0.43153 0.48547 RFO step: Lambda=-6.63395342D-07. 1 2 0.00061749 0.00000029 0.00000358 0.00000357 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 2.69851 2.69851 2.88074 2.89115 2.06843 2.89116 2.06843 2.06617 2.06917 2.06161 2.04431 1.93847 2.09765 2.12670 2.06162 2.04431 1.93847 2.09765 2.12669 2.09249 2.01022 2.09248 2.01022 2.01647 0.00000 2.46929 -2.46928 0.00001 -2.48307 0.04845 0.00478 2.53630 2.48304 -0.04845 -0.00480 -2.53630 -0.00038 -0.00038 -0.00009 -0.00010 0.00001 -0.00010 0.00001 -0.00003 0.00003 -0.00006 0.00000 0.00002 0.00005 -0.00001 -0.00006 0.00000 0.00002 0.00005 -0.00001 0.00011 -0.00008 0.00011 -0.00008 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00002 -0.00003 0.00000 -0.00077 -0.00077 -0.00063 -0.00064 -0.00013 -0.00065 -0.00013 -0.00028 0.00006 -0.00016 -0.00029 -0.00006 0.00030 0.00024 -0.00016 -0.00030 -0.00006 0.00030 0.00024 0.00062 -0.00064 0.00061 -0.00065 0.00002 -0.00001 0.00010 -0.00011 0.00000 0.00043 0.00039 0.00022 0.00018 -0.00045 -0.00039 -0.00023 -0.00017 -0.00018 -0.00018 0.00030 0.00014 0.00011 0.00015 0.00011 0.00013 0.00005 -0.00022 0.00020 0.00016 -0.00011 -0.00012 -0.00023 0.00022 0.00016 -0.00012 -0.00011 0.00058 -0.00031 0.00061 -0.00031 -0.00037 0.00002 -0.00024 0.00024 -0.00001 0.00017 -0.00016 0.00063 0.00030 -0.00010 0.00017 -0.00060 -0.00033 -0.00095 -0.00095 -0.00033 -0.00050 -0.00002 -0.00050 -0.00002 -0.00015 0.00011 -0.00038 -0.00008 0.00009 0.00019 0.00013 -0.00039 -0.00008 0.00009 0.00019 0.00014 0.00120 -0.00095 0.00122 -0.00095 -0.00036 0.00001 -0.00013 0.00013 -0.00001 0.00059 0.00023 0.00085 0.00049 -0.00054 -0.00022 -0.00083 -0.00051 2.69756 2.69756 2.88042 2.89065 2.06841 2.89065 2.06841 2.06602 2.06928 2.06123 2.04423 1.93857 2.09785 2.12683 2.06123 2.04423 1.93857 2.09784 2.12683 2.09369 2.00927 2.09370 2.00927 2.01610 0.00001 2.46916 -2.46915 0.00000 -2.48248 0.04868 0.00564 2.53679 2.48250 -0.04868 -0.00563 -2.53680 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000380 0.000102 0.001531 0.000618 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.391135e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 2 3 3 3 4 4 5 5 3 4 4 5 6 5 7 8 9 1.428 1.428 1.5244 1.5299 1.0946 1.5299 1.0946 1.0934 1.095 -DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 1 1 4 5 2 2 2 3 5 3 3 4 4 8 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 4 5 6 6 6 3 5 7 7 7 8 9 8 9 9 118.1218 117.1303 111.0663 120.1866 121.8511 118.1221 117.1304 111.0664 120.1866 121.8506 119.891 115.1771 119.8902 115.1771 115.535 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 1 1 6 6 1 1 6 6 2 2 7 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 5 5 5 5 5 5 5 2 7 2 7 8 9 8 9 8 9 8 -0.0001 141.48 -141.4794 0.0007 -142.2693 2.7758 0.2742 145.3193 142.2677 -2.7762 -0.2752 -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 74.0289064 AuxInfo=1/0/N:5,3,4,1,2/E:(2,3)(4,5)/rA:9FFCCCHHHH/rB:;s1;s2s3;s3s4;s3;s4;s5;s5;/rC:;;;;;;;;; 0.000000 2.778700 0.000000 1.383145 2.466242 0.000000 2.466446 1.382975 1.500700 0.000000 2.466955 2.466643 1.500640 1.500484 0.000000 2.045095 3.375577 1.077896 2.248874 2.249078 0.000000 3.375723 2.044923 2.248827 1.077851 2.248899 2.595800 0.000000 3.366913 3.366665 2.221807 2.221707 1.082558 2.553006 2.552890 0.000000 2.659134 2.658852 2.222351 2.222222 1.082437 3.115521 3.115358 1.824826 0.000000 7.8519320 4.8602719 3.5870948 -1.11498 -1.10130 -0.82095 -0.57332 -0.56515 -0.50770 -0.48121 -0.42668 -0.40304 -0.38816 -0.37531 -0.33347 -0.32627 -0.26370 -0.24990 0.00992 0.08202 0.08812 0.09961 0.10864 0.13882 0.18348 0.22215 0.23776 0.25438 0.29625 0.31776 0.32896 0.33605 0.36155 0.40047 0.40408 0.41310 0.54254 0.81495 0.82814 0.89356 0.91645 0.96800 0.98910 0.99854 1.02960 1.04519 1.13563 1.15146 1.18805 1.85833 1.90739 22.31751 22.52358 22.57771 52.95167 52.95707 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 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 -24.26712 -24.26710 -9.99256 -9.99244 -9.91941 -1.11498 -1.10130 -0.82095 -0.57332 -0.56515 -0.50770 -0.48121 -0.42668 -0.40304 -0.38816 -0.37531 -0.33347 -0.32627 -0.26370 -0.24990 0.00992 0.08202 0.08812 0.09961 0.10864 0.13882 0.18348 0.22215 0.23776 0.25438 0.29625 0.31776 0.32896 0.33605 0.36155 0.40047 0.40408 0.41310 0.54254 0.81495 0.82814 0.89356 0.91645 0.96800 0.98910 0.99854 1.02960 1.04519 1.13563 1.15146 1.18805 1.85833 1.90739 22.31751 22.52358 22.57771 52.95167 52.95707 0.01003 0.57949 0.00000 -0.00001 0.00000 -0.09536 -0.09951 0.02995 -0.01810 -0.03401 -0.01190 0.02669 0.01488 -0.00053 -0.00253 -0.00202 -0.00184 0.00092 -0.00107 -0.00006 -0.03271 -0.00064 -0.00367 0.01040 0.00218 -0.03817 0.01519 -0.00300 0.00493 -0.00731 0.00153 0.00538 -0.00559 0.00181 0.00857 0.00499 0.00585 0.00054 0.01330 -0.02336 0.02356 0.00869 -0.00850 -0.00075 0.00582 0.00310 -0.00270 -0.00909 -0.02090 -0.01433 -0.00263 0.10562 0.10403 -0.00102 0.00055 -0.00046 -1.23200 -1.22163 0.00797 0.46062 0.00001 -0.00002 0.00002 -0.12630 -0.13189 0.03997 -0.02419 -0.04545 -0.01579 0.03546 0.01971 -0.00064 -0.00339 -0.00264 -0.00238 0.00130 -0.00142 -0.00011 -0.04321 -0.00107 -0.00447 0.01327 0.00267 -0.05063 0.02047 -0.00400 0.00663 -0.00963 0.00346 0.00774 -0.00654 0.00481 0.01077 0.00635 0.00827 0.00032 0.01964 -0.03348 0.03347 0.01349 -0.01369 -0.00082 0.00887 0.00478 -0.00454 -0.01473 -0.03255 -0.02239 -0.00433 0.17317 0.17040 -0.00001 0.00018 -0.00010 1.33802 1.32693 0.00012 0.00643 0.00000 0.00020 -0.00013 0.37382 0.39187 -0.12334 0.07506 0.14102 0.04705 -0.10623 -0.05829 0.00051 0.01105 0.00756 0.00606 -0.00519 0.00400 0.00102 0.12025 0.00891 0.00291 -0.02498 -0.00243 0.14473 -0.06502 0.01032 -0.02107 0.02565 -0.04529 -0.03708 -0.00177 -0.07264 -0.01489 -0.00868 -0.03331 0.00835 -0.09770 0.15034 -0.13993 -0.08839 0.10234 -0.00389 -0.05256 -0.02900 0.03587 0.10828 0.20950 0.14418 0.03195 -1.40884 -1.38915 0.00013 -0.00955 0.00547 -0.29349 -0.29146 -0.00003 -0.00425 0.00027 0.00028 -0.00003 0.30938 0.32248 -0.10363 0.07871 0.14953 0.06561 -0.14118 -0.07416 0.01361 0.00191 0.00167 0.01607 -0.00105 0.01281 -0.00294 0.43907 -0.03117 0.12073 -0.23875 -0.06077 0.55850 -0.19552 0.08380 -0.06616 0.14206 0.26014 0.00521 0.26062 0.41808 -0.28494 -0.18769 -0.05857 -0.07672 -0.07419 0.13713 -0.29405 0.21998 -0.36599 0.11169 0.05995 0.07026 -0.13564 -0.17813 -0.11287 -0.03165 0.01063 2.15169 2.05971 -0.00828 -0.01769 0.00878 0.27516 0.26473 0.00004 0.00053 -0.00014 -0.00006 -0.00008 0.04831 0.04471 0.02690 -0.05370 -0.06849 -0.18213 0.10273 0.27620 -0.23604 -0.06144 -0.10241 0.42431 0.27572 0.08300 0.26592 0.16065 -0.00899 -0.00395 -0.14500 0.04988 0.03130 -0.03310 -0.06238 -0.08352 0.03021 -0.15434 -0.09458 0.03184 -0.20278 -0.12350 0.02123 -0.04028 0.03546 -0.10918 -0.36984 0.03097 0.11928 -0.06365 -0.27900 -0.00708 -0.03417 -0.58561 -0.26191 -0.15153 -0.11437 -0.05865 -0.03411 -0.12852 0.00727 0.00284 0.00061 -0.00209 -0.00758 0.00000 0.00084 -0.00012 -0.00008 -0.00001 0.07535 0.07627 0.02198 -0.06293 -0.19482 -0.06978 0.28625 0.27006 0.24790 0.11992 -0.16215 -0.29187 0.04897 0.17431 -0.21125 0.23188 -0.09115 0.09527 -0.02949 -0.00443 0.22899 -0.01363 -0.06029 0.00003 0.02956 -0.14169 -0.08007 0.07427 -0.17497 0.21744 0.06354 0.06244 -0.02394 0.03180 -0.18616 0.40730 0.14286 -0.36159 0.12648 -0.15189 0.45341 0.11614 0.10799 0.06818 -0.02413 0.16727 -0.08962 -0.03546 0.00616 0.00341 -0.00207 -0.00651 -0.00398 -0.00001 -0.00049 -0.00002 0.00006 -0.00004 -0.04359 -0.04477 -0.00013 0.11098 0.12096 -0.03825 -0.17525 -0.05777 0.16088 0.39281 0.01267 0.10784 0.41522 0.29666 -0.15143 -0.14014 -0.03461 0.01799 0.11126 0.08668 -0.12474 0.02103 0.00420 0.00649 0.02524 -0.05069 0.17221 0.13232 0.06798 -0.01384 -0.15579 -0.08760 -0.01011 -0.17532 0.27067 -0.09731 -0.15052 0.07954 -0.10406 -0.54586 0.29782 0.00669 -0.28920 -0.18971 -0.20606 0.11340 0.01953 0.01092 0.00108 -0.00283 0.00093 0.00221 0.00280 -0.00018 -0.00075 0.00020 -0.00003 0.00030 0.00988 0.00620 0.01115 -0.02421 -0.02632 -0.06735 0.03769 0.10026 -0.09881 -0.02576 -0.04435 0.19208 0.12356 0.04325 0.13978 0.10768 -0.03689 0.03090 -0.19575 0.04380 0.03491 -0.03538 -0.09926 -0.03969 -0.00278 -0.13628 -0.02800 0.16015 -0.01259 -0.17905 0.01830 -0.01683 0.03023 0.03859 0.68257 -0.27705 -0.19009 -0.00022 0.55815 -0.00069 0.06630 1.01572 0.53436 0.43962 0.27040 0.09959 0.27476 0.59873 -0.01454 -0.00612 -0.00598 0.02300 0.04758 0.00008 -0.00099 -0.00018 -0.00018 -0.00010 0.01256 0.01334 0.01690 -0.02255 -0.06817 -0.02135 0.09481 0.10399 0.10572 0.05278 -0.06818 -0.13468 0.01788 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-0.00001 0.01468 0.00000 -0.00069 0.00030 0.00029 0.00180 0.00001 0.00319 0.00501 0.00002 -0.00403 0.06116 -0.00001 0.03457 0.00968 0.00001 -0.07388 -0.00010 0.13987 0.00000 0.01319 0.00002 0.02789 0.53172 0.00149 -0.46271 -0.00015 -0.80325 -0.00078 1.72349 -0.60973 0.00166 -1.18375 -0.93521 1.57406 0.00003 -0.00205 1.07073 0.00251 0.22294 0.00075 -0.64393 -0.52106 0.00060 -1.28823 0.00069 0.13827 0.00027 -0.33878 -0.00007 -0.67632 1.69795 -0.00197 -2.76874 -0.00040 -0.30181 -0.12943 0.00006 -0.09400 -0.00022 -0.04957 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S 1.13096 0.86138 1.02278 0.92096 1.34448 1.22967 1.35563 0.45834 0.39819 0.46215 1.13096 0.86138 1.02278 0.92093 1.34462 1.22958 1.35565 0.45837 0.39807 0.46212 1.17429 0.81436 0.76231 0.43802 0.86520 0.80194 0.91774 0.08403 0.05261 0.11880 1.17429 0.81436 0.76233 0.43792 0.86534 0.80187 0.91780 0.08408 0.05252 0.11878 1.17413 0.81441 0.73894 0.56875 0.90723 0.90578 0.91964 0.15069 0.15797 0.20777 0.51983 0.25893 0.51985 0.25890 0.51325 0.24322 0.50652 0.20662 0.0013 3.0638 -1.4280 3.3802 -31.1556 -28.4551 -25.3957 0.0005 0.0004 -0.1916 -2.8201 -0.1197 2.9398 0.0005 0.0004 -0.1916 0.0018 -4.9699 1.9934 -0.0007 0.4962 -3.8386 0.0001 -0.9313 -0.1308 0.0011 -193.8571 -129.3170 -57.5463 -0.0045 -0.0002 0.0029 -2.7571 0.0012 -1.4409 -58.6659 -38.4474 -32.7721 -2.3152 0.0008 -0.0014 0 0 0 0 0 0 0 0 0 74.0289064 AuxInfo=1/0/N:5,3,4,1,2/E:(2,3)(4,5)/rA:9FFCCCHHHH/rB:;s1;s2s3;s3s4;s3;s4;s5;s5;/rC:;;;;;;;;; 0.000000 2.870589 0.000000 1.427989 2.532818 0.000000 2.532811 1.427990 1.524424 0.000000 2.524359 2.524363 1.529933 1.529935 0.000000 2.088273 3.449153 1.094567 2.280336 2.303521 0.000000 3.449149 2.088275 2.280336 1.094567 2.303516 2.625159 0.000000 3.442428 3.442420 2.281100 2.281093 1.093369 2.652499 2.652479 0.000000 2.662249 2.662253 2.228218 2.228219 1.094957 3.159724 3.159720 1.851085 0.000000 7.5434094 4.5859351 3.4106171 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= 58 58 58 58 58 MxSgAt= 9 MxSgA2= 9. 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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= 741 NPrTT= 3858 LenC2= 734 LenP2D= 3013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 58 RedAO= T EigKep= 9.37D-03 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 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= 58 58 58 58 58 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -315.955495921985 -315.973869430725 -0.018373508740 -316.006274399609 -0.032404968884 -316.006737094734 -0.000462695126 -316.007631502995 -0.000894408261 -316.007666658410 -0.000035155415 -316.007667273754 -0.000000615344 -316.007707593928 -0.000040320174 -316.007707617589 -0.000000023661 -316.007707617627 -0.000000000039 -316.007707618184 -0.000000000557 -316.007707618198 -0.000000000014 -316.007707618200 -0.000000000002 -316.007707618 13 3.149919586721e+02 -1.105750950221e+03 2.953180262227e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2371664. IVT= 29356 IEndB= 29356 NGot= 402653184 MDV= 401159213 LenX= 401159213 LenY= 401155408 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= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.06014995e-04 1.20539950e+00 -5.61801272e-01 1 2 3 4 5 6 7 8 9 9 9 6 6 6 1 1 1 1 -0.015108675 -0.023392813 0.013250185 0.015172468 -0.023504831 0.013307589 -0.002813879 0.008364966 -0.011262220 0.002779509 0.008370683 -0.011323969 -0.000043610 0.018741082 0.008642598 -0.005516989 0.003225524 -0.010103113 0.005531175 0.003235266 -0.010136995 0.000001635 0.008186537 0.000210489 -0.000001632 -0.003226415 0.007415434 0.023504831 0.010829847 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -316.012216859567 -316.012224527709 -0.000007668142 -316.012224227903 0.000000299806 -316.012225429962 -0.000001202059 -316.012225471799 -0.000000041836 -316.012225472780 -0.000000000981 -316.012225472832 -0.000000000052 -316.012225472844 -0.000000000012 -316.012225473 8 3.146243645431e+02 -1.097190323717e+03 2.913258941501e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2371664. IVT= 29356 IEndB= 29356 NGot= 402653184 MDV= 401159213 LenX= 401159213 LenY= 401155408 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= 1711 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 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 -24.265374 -24.265374 -10.000156 -10.000065 -9.928868 -1.095210 -1.084171 -0.811495 -0.572952 -0.562476 -0.498176 -0.473341 -0.419148 -0.392965 -0.378460 -0.375030 -0.328757 -0.323084 -0.266900 -0.254380 -0.011049 0.069129 0.079610 0.082623 0.102768 0.119648 0.172141 0.222000 0.226839 0.248799 0.288054 0.308993 0.322199 0.324641 0.353992 0.380790 0.382936 0.407677 0.549012 0.820848 0.822629 0.894815 0.924863 0.965361 0.983734 0.991653 1.009765 1.040957 1.116385 1.136667 1.171595 1.835645 1.868734 22.315664 22.507116 22.557895 52.937639 52.942435 37.168940 37.168939 15.961859 15.959117 15.956060 3.571215 3.749105 1.734707 1.532423 2.083667 1.250536 2.277882 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0.00027 0.00193 0.00001 0.00341 0.00478 0.00000 -0.00633 0.06426 0.00000 0.02908 0.01568 0.00000 0.05048 -0.00001 0.15425 0.00000 0.01422 0.00000 0.02851 0.45229 0.00002 -0.51405 0.00000 -0.81268 0.00001 1.80990 -0.67596 0.00005 -1.00145 -0.69385 1.37028 -0.00008 -0.00005 0.60918 0.00027 -0.83356 0.00002 -0.76748 -0.72424 0.00010 -1.24990 0.00002 0.20397 0.00000 -0.46456 -0.00001 -0.76075 1.72487 0.00002 -2.45616 0.00001 -0.27012 -0.13715 0.00000 -0.10164 -0.04480 0.00000 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S 1.13100 0.86136 1.02430 0.92801 1.33637 1.22583 1.34809 0.46461 0.41343 0.46857 1.13100 0.86136 1.02430 0.92801 1.33648 1.22571 1.34810 0.46466 0.41337 0.46858 1.17440 0.81435 0.76097 0.47530 0.84902 0.78834 0.89857 0.07990 0.05831 0.12063 1.17440 0.81435 0.76097 0.47530 0.84913 0.78822 0.89858 0.07995 0.05826 0.12064 1.17421 0.81443 0.73925 0.58960 0.88854 0.90055 0.90811 0.15441 0.16552 0.19234 0.51167 0.26708 0.51167 0.26708 0.50811 0.24727 0.50135 0.21605 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 F F C C C H H H H -0.201566 -0.201566 -0.019802 -0.019803 -0.526970 0.221243 0.221243 0.244618 0.282602 0.00000 2.83643017e-04 1.25669731e+00 -6.07288358e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0007 3.1942 -1.5436 3.5476 -31.6167 -28.4903 -25.2647 0.0009 0.0002 -0.1584 -3.1595 -0.0331 3.1925 0.0009 0.0002 -0.1584 -0.0017 -4.6969 1.2454 -0.0018 0.5888 -4.3655 -0.0003 -0.9612 -0.0527 0.0010 -205.3325 -132.0183 -59.1079 0.0050 0.0012 0.0129 -1.9190 0.0019 -1.4363 -61.4387 -40.0368 -34.1506 -2.2640 0.0016 0.0016 0 -316.0122255 6.648E-9 1.679E-4 -2.3489763,-0.0245878,2.373564,0.000635,0.0001267,-0.1177465 C01 [X(C3H4F2)] 0.0002836 1.2566973 -0.6072884 @ 0.000208047 0.000269929 -0.000172278 -0.000208899 0.000270605 -0.000173008 -0.000078050 -0.000251151 0.000285128 0.000078644 -0.000250654 0.000286578 0.000001095 -0.000012708 -0.000378751 -0.000004311 0.000015311 -0.000006426 0.000004400 0.000014865 -0.000006766 -0.000000807 -0.000002616 0.000138586 -0.000000120 -0.000053583 0.000026936 74.0289064 AuxInfo=1/0/N:5,3,4,1,2/E:(2,3)(4,5)/rA:9FFCCCHHHH/rB:;s1;s2s3;s3s4;s3;s4;s5;s5;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000143447 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(C3H4F2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 74.0289064 0 1 AuxInfo=1/0/N:5,3,4,1,2/E:(2,3)(4,5)/rA:9FFCCCHHHH/rB:;s1;s2s3;s3s4;s3;s4;s5;s5;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22586.inp" -scrdir="/scratch/" chk=000143447-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000143447 1 2 3 4 5 6 7 8 9 19 19 12 12 12 1 1 1 1 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 1 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 (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| 0.000385 0.000164 0.002810 0.000987 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.221545e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 175.2278490203 58 136 58 20 20 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 9 9 9 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 74.0289064 AuxInfo=1/0/N:5,3,4,1,2/E:(2,3)(4,5)/rA:9FFCCCHHHH/rB:;s1;s2s3;s3s4;s3;s4;s5;s5;/rC:;;;;;;;;; 0.000000 2.870589 0.000000 1.427988 2.532817 0.000000 2.532811 1.427990 1.524424 0.000000 2.524359 2.524363 1.529933 1.529935 0.000000 2.088272 3.449153 1.094567 2.280337 2.303521 0.000000 3.449149 2.088275 2.280336 1.094566 2.303516 2.625160 0.000000 3.442428 3.442420 2.281100 2.281093 1.093369 2.652499 2.652479 0.000000 2.662249 2.662253 2.228217 2.228219 1.094956 3.159724 3.159720 1.851084 0.000000 C3H4F2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 74.0289064 AuxInfo=1/0/N:5,3,4,1,2/E:(2,3)(4,5)/rA:9FFCCCHHHH/rB:;s1;s2s3;s3s4;s3;s4;s5;s5;/rC:;;;;;;;;; 7.5434103 4.5859354 3.4106175 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= 741 NPrTT= 3858 LenC2= 734 LenP2D= 3013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 58 RedAO= T EigKep= 9.37D-03 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 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= 58 58 58 58 58 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -315.962990867498 -315.977368230343 -0.014377362845 -316.009831609540 -0.032463379196 -316.010928112219 -0.001096502680 -316.012131955349 -0.001203843130 -316.012192356390 -0.000060401041 -316.012192906989 -0.000000550598 -316.012230684688 -0.000037777699 -316.012230702177 -0.000000017489 -316.012230702085 0.000000000092 -316.012230702901 -0.000000000817 -316.012230702954 -0.000000000052 -316.012230702956 -0.000000000002 -316.012230702953 0.000000000003 -316.012230703 14 3.146243575758e+02 -1.097190328081e+03 2.913258907819e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2371760. IVT= 29452 IEndB= 29452 NGot= 402653184 MDV= 401159117 LenX= 401159117 LenY= 401155312 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= 1711 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= 9. Will process 10 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111 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= 402653032 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2343429. 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= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 2.53D-15 3.33D-09 XBig12= 2.74D+01 2.44D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 2.53D-15 3.33D-09 XBig12= 4.86D+00 4.41D-01. 27 vectors produced by pass 2 Test12= 2.53D-15 3.33D-09 XBig12= 4.80D-02 4.75D-02. 27 vectors produced by pass 3 Test12= 2.53D-15 3.33D-09 XBig12= 1.49D-05 8.17D-04. 16 vectors produced by pass 4 Test12= 2.53D-15 3.33D-09 XBig12= 1.44D-09 9.79D-06. 3 vectors produced by pass 5 Test12= 2.53D-15 3.33D-09 XBig12= 7.83D-14 5.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 127 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 30.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 30.939 0.000 31.313 0.000 -0.584 28.509 47.911 0.000 50.075 0.000 0.271 42.787 (Enter /mnt/data/applications/G09/g09/l716.exe) PT65.800S 2017-07-19T10:26:37.000+02:00 -24.26537 -24.26537 -10.00016 -10.00007 -9.92887 -1.09521 -1.08417 -0.81150 -0.57295 -0.56248 -0.49818 -0.47334 -0.41915 -0.39297 -0.37846 -0.37503 -0.32876 -0.32308 -0.26690 -0.25438 -0.01105 0.06913 0.07960 0.08262 0.10277 0.11965 0.17214 0.22200 0.22684 0.24879 0.28805 0.30900 0.32220 0.32464 0.35399 0.38079 0.38293 0.40767 0.54901 0.82085 0.82263 0.89482 0.92487 0.96536 0.98373 0.99165 1.00976 1.04096 1.11638 1.13666 1.17159 1.83564 1.86873 22.31566 22.50712 22.55789 52.93764 52.94244 1-A. 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1.378 0.819 4 0.937 1.074 0.485 0.184602e-16 -16.733763 -38.530912 0.640634e+13 12.806610 29.488309 0.852808e-29 -29.069149 -66.934189 1 0.106008e+01 0.025340 0.058348 2 0.630414e+00 -0.200374 -0.461379 3 0.390071e+00 -0.408856 -0.941427 4 0.262601e+00 -0.580703 -1.337119 0.295954e+01 0.471224 1.085032 1 0.167208e+01 0.223258 0.514070 2 0.130462e+01 0.115486 0.265916 3 0.113416e+01 0.054673 0.125890 4 0.106476e+01 0.027254 0.062754 0.100000e+01 0.000000 0.000000 0.270914e+08 7.432832 17.114728 0.799014e+05 4.902554 11.288549 000143447 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 3.2624 1.3938 3.5476 -31.6168 -28.3764 -25.2465 0.0000 0.0000 0.3734 -3.2036 0.0369 3.1667 0.0000 0.0000 0.3734 0.0000 -5.8880 -2.1890 -0.0001 0.3429 3.8823 0.0000 -1.3746 -0.2179 0.0000 -205.3326 -131.8349 -59.6546 -0.0001 0.0000 -0.0002 3.2022 0.0000 3.3647 -61.1671 -40.1752 -34.2001 3.3118 0.0000 0.0000 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