Gaussian 09 GINC-KIMIK2119 CBGUSER 000141762 EM64L-G09RevD.01 14-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 72.0642 0 1 AuxInfo=1/0/N:6,5,3,4,1,2/CRV:1.2,2.3,3.2,4.2,6.3/rA:12CC3C2C2C3C2HHHHHH/rB:s1;s1;s2;s4;s3;s1;s1;s2;s5;s5;s6;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1200.inp" -scrdir="/scratch/" chk=000141762.chk nprocshared=8 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 000141762 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 1 2 2 3 4 5 5 6 2 3 7 8 4 9 6 5 10 11 12 1.4977 1.4674 1.0959 1.0963 1.3023 1.0873 1.2008 1.298 1.0837 1.0838 1.065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 1 1 4 4 4 10 1 1 1 1 1 1 2 2 2 5 5 5 3 7 8 7 8 8 4 9 9 10 11 11 110.1602 108.9099 110.8709 109.9258 109.8799 107.0364 124.8699 117.1927 117.8514 120.6034 120.6177 118.7788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A13 A14 A15 A16 A17 A18 1 2 3 1 2 3 3 4 6 3 4 6 6 5 12 6 5 12 9 8 11 9 8 11 -1 -1 -1 -2 -2 -2 180.3191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0302 179.9921 180.1543 180.0049 180.0006 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 3 3 7 7 8 8 1 1 9 9 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 5 5 5 5 4 9 4 9 4 9 10 11 10 11 -119.2306 64.2248 120.137 -56.4077 2.6172 -173.9275 0.1706 -179.8961 176.6929 -3.3737 estimate D2E/DX2|estimate D2E/DX2|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 49 100 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 12 12 12 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= 1176 NPrTT= 6030 LenC2= 1143 LenP2D= 4451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 2.89D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.01659 0.01681 0.02158 0.02723 0.03407 0.04207 0.04578 0.06587 0.07178 0.07559 0.07767 0.14696 0.15825 0.16037 0.16095 0.16187 0.18559 0.21946 0.32711 0.33846 0.34242 0.35007 0.35251 0.35498 0.35771 0.37852 0.67053 0.68195 1.07116 RFO step: Lambda=-1.31194208D-07. 1 2 3 0.00192159 0.00000158 0.00000000 0.00000095 0.00000037 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 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 2.89940 2.79078 2.09650 2.08816 2.51331 2.07647 2.33085 2.51380 2.07377 2.07391 2.03081 1.96459 1.90287 1.91336 1.89659 1.91977 1.86377 2.16365 2.02616 2.09335 2.12318 2.11814 2.04184 3.13223 3.13439 3.13902 3.14664 3.13555 3.13512 -2.24145 0.90715 1.93588 -1.19871 -0.09868 3.04991 -1.55663 1.58841 1.58099 -1.55716 -0.00009 -0.00003 -0.00001 0.00003 0.00012 0.00003 -0.00016 0.00013 0.00001 -0.00002 -0.00002 0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00003 0.00007 -0.00002 -0.00005 0.00000 0.00003 -0.00004 0.00001 0.00004 0.00003 0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00007 0.00002 0.00002 0.00005 0.00004 -0.00002 0.00006 0.00003 -0.00002 -0.00001 0.00023 -0.00011 -0.00005 -0.00003 -0.00002 -0.00004 0.00016 -0.00009 -0.00007 -0.00004 0.00013 -0.00009 0.00008 -0.00004 -0.00025 0.00020 0.00021 0.00001 0.00001 -0.00043 -0.00003 -0.00047 0.00011 -0.00033 0.00021 0.00024 0.00056 0.00059 -0.00026 -0.00010 -0.00002 0.00007 0.00005 0.00006 -0.00013 0.00006 0.00002 -0.00006 -0.00004 0.00010 0.00005 0.00015 -0.00010 0.00007 -0.00030 0.00025 0.00001 -0.00025 0.00001 0.00016 -0.00017 0.00006 0.00124 0.00059 0.00020 0.00062 -0.00019 -0.00115 -0.00126 -0.00113 -0.00123 -0.00088 -0.00099 -0.00044 -0.00038 -0.00068 -0.00062 -0.00030 -0.00016 0.00000 0.00009 0.00011 0.00010 -0.00014 0.00012 0.00004 -0.00008 -0.00005 0.00034 -0.00006 0.00010 -0.00013 0.00004 -0.00034 0.00041 -0.00008 -0.00033 -0.00003 0.00029 -0.00026 0.00014 0.00120 0.00034 0.00040 0.00083 -0.00017 -0.00114 -0.00169 -0.00115 -0.00170 -0.00077 -0.00132 -0.00023 -0.00014 -0.00012 -0.00003 2.89910 2.79061 2.09650 2.08826 2.51342 2.07657 2.33070 2.51392 2.07381 2.07383 2.03076 1.96493 1.90281 1.91347 1.89645 1.91981 1.86344 2.16406 2.02609 2.09302 2.12315 2.11843 2.04158 3.13237 3.13559 3.13936 3.14704 3.13638 3.13495 -2.24259 0.90546 1.93472 -1.20042 -0.09946 3.04859 -1.55686 1.58826 1.58087 -1.55719 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000047 0.004568 0.001921 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.542675e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 1 2 2 3 4 5 5 6 2 3 7 8 4 9 6 5 10 11 12 1.5343 1.4768 1.1094 1.105 1.33 1.0988 1.2334 1.3302 1.0974 1.0975 1.0747 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 2 2 2 3 3 7 1 1 4 4 4 10 1 1 1 1 1 1 2 2 2 5 5 5 3 7 8 7 8 8 4 9 9 10 11 11 112.5629 109.0263 109.6275 108.6665 109.9945 106.7863 123.968 116.0907 119.9401 121.6494 121.3602 116.989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A13 A14 A15 A16 A17 1 2 3 1 2 3 4 6 3 4 6 5 12 6 5 9 8 11 9 8 -1 -1 -1 -2 -2 179.4636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.5875 179.8528 180.2892 179.6541 D1 D2 D3 D4 D5 D6 D7 D8 D9 3 3 7 7 8 8 1 1 9 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 5 5 5 4 9 4 9 4 9 10 11 10 -128.4255 51.9757 110.9175 -68.6813 -5.6541 174.7471 -89.1886 91.009 90.5839 -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 72.0642 AuxInfo=1/0/N:6,5,3,4,1,2/CRV:1.2,2.3,3.2,4.2,6.3/rA:12CC3C2C2C3C2HHHHHH/rB:s1;s1;s2;s4;s3;s1;s1;s2;s5;s5;s6;/rC:;;;;;;;;;;;; 0.000000 1.497682 0.000000 1.467450 2.431331 0.000000 2.483829 1.302343 3.468200 0.000000 3.668746 2.600358 4.637060 1.298015 0.000000 2.668259 3.483859 1.200821 4.478135 5.596535 0.000000 1.095866 2.123152 2.109607 3.174166 4.359039 3.210425 0.000000 1.096308 2.148222 2.109367 2.633630 3.553542 3.209742 1.762608 0.000000 2.216653 1.087283 2.815285 2.049719 3.253376 3.691101 2.534114 3.105436 0.000000 4.019789 3.287369 5.006694 2.071589 1.083698 5.965336 4.734192 3.599675 4.120703 0.000000 4.554204 3.287209 5.456350 2.071788 1.083761 6.357209 5.192558 4.573666 3.660317 1.865419 0.000000 3.733205 4.480099 2.265771 5.439048 6.514688 1.064950 4.232465 4.231570 4.592425 6.879352 7.229390 0.000000 13.0804291 1.5997833 1.5385272 -9.88923 -0.76234 -0.71256 -0.66315 -0.61480 -0.47743 -0.47656 -0.43600 -0.41778 -0.41545 -0.39017 -0.36128 -0.29393 -0.24167 -0.23821 -0.14186 -0.13707 0.01893 0.02374 0.05482 0.09481 0.11095 0.11438 0.13168 0.15451 0.17569 0.18185 0.19051 0.22535 0.23483 0.23951 0.26063 0.28267 0.29165 0.30445 0.33219 0.33497 0.36060 0.38854 0.39410 0.41303 0.44254 0.45741 0.47848 0.50707 0.53591 0.57809 0.62907 0.84436 0.85649 0.87815 0.88936 0.94195 0.96856 0.98354 1.07724 1.17580 1.21174 1.22717 1.29461 1.36224 22.27909 22.42249 22.61505 22.67268 22.72615 22.78370 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 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 -9.95832 -9.93976 -9.90406 -9.90009 -9.89027 -9.88923 -0.76234 -0.71256 -0.66315 -0.61480 -0.47743 -0.47656 -0.43600 -0.41778 -0.41545 -0.39017 -0.36128 -0.29393 -0.24167 -0.23821 -0.14186 -0.13707 0.01893 0.02374 0.05482 0.09481 0.11095 0.11438 0.13168 0.15451 0.17569 0.18185 0.19051 0.22535 0.23483 0.23951 0.26063 0.28267 0.29165 0.30445 0.33219 0.33497 0.36060 0.38854 0.39410 0.41303 0.44254 0.45741 0.47848 0.50707 0.53591 0.57809 0.62907 0.84436 0.85649 0.87815 0.88936 0.94195 0.96856 0.98354 1.07724 1.17580 1.21174 1.22717 1.29461 1.36224 22.27909 22.42249 22.61505 22.67268 22.72615 22.78370 -0.00021 0.60045 -0.00150 -0.00108 0.00023 0.00004 -0.07377 0.06448 0.02785 -0.06830 -0.01054 -0.02086 0.00418 0.00513 0.00272 0.00661 0.00255 -0.00220 0.00318 -0.00128 -0.01205 0.02256 0.00499 -0.00597 0.00136 0.03109 -0.07595 0.00755 -0.01828 -0.00646 0.02005 0.00890 0.00694 -0.01160 0.01513 -0.02008 0.00657 0.00488 -0.00502 -0.03743 0.00897 -0.01161 0.00461 0.03093 0.01406 -0.00598 -0.01173 0.02089 -0.02537 0.00084 -0.03514 -0.00653 0.01067 0.00012 -0.05707 0.05341 -0.00351 0.09092 -0.06918 0.04922 -0.00506 0.00119 -0.00928 0.03786 -0.03685 -0.01204 -0.45029 -0.48507 -1.49515 -0.60363 -0.19487 -0.16798 -0.00009 0.43387 -0.00095 -0.00070 0.00024 0.00006 -0.09262 0.08126 0.03510 -0.08669 -0.01361 -0.02677 0.00554 0.00641 0.00333 0.00855 0.00345 -0.00271 0.00404 -0.00175 -0.01583 0.02993 0.00667 -0.00773 0.00193 0.03981 -0.09777 0.00833 -0.02441 -0.00677 0.02580 0.01374 0.01091 -0.01631 0.02198 -0.03016 0.00967 0.00847 -0.00623 -0.05362 0.01246 -0.01465 0.00722 0.04317 0.02109 -0.00983 -0.01695 0.02761 -0.03280 -0.00103 -0.04537 -0.00872 0.01354 -0.00465 -0.09419 0.08668 -0.01358 0.14749 -0.11118 0.07965 -0.00767 0.00326 -0.01969 0.07573 -0.06793 -0.02886 0.48881 0.53069 1.65260 0.66899 0.21636 0.18711 -0.00060 0.02094 -0.00087 -0.00007 -0.00074 -0.00027 0.24867 -0.22135 -0.09961 0.25394 0.04489 0.08260 -0.02283 -0.01170 -0.00372 -0.02695 -0.01374 0.00495 -0.01089 0.00741 0.04958 -0.09673 -0.01569 0.01389 -0.00876 -0.07945 0.18333 0.02477 0.08010 -0.02922 -0.06272 -0.10400 -0.09515 0.08253 -0.10209 0.19363 -0.04772 -0.07435 -0.00236 0.25909 -0.05439 0.01141 -0.06246 -0.19133 -0.13140 0.08289 0.09754 -0.06823 0.06733 0.07441 0.09721 0.02801 -0.08503 0.15249 0.94478 -0.88037 0.28987 -1.40959 0.99467 -0.71249 0.05178 -0.09271 0.33149 -1.19432 0.98724 0.62141 -0.11427 -0.14168 -0.52978 -0.20310 -0.05066 -0.05928 0.00089 -0.02922 0.00569 0.00126 0.00496 0.00069 0.23807 -0.20511 -0.07732 0.15337 0.02339 0.04587 -0.00363 -0.04034 -0.06676 -0.03265 0.01762 0.02399 -0.01653 -0.01463 0.10165 -0.23546 -0.25748 0.27226 -0.04941 -0.83475 3.22057 -1.03381 0.50139 0.57219 -0.61501 0.80482 0.68640 -0.18417 0.26647 -0.43714 0.21883 0.24133 0.28780 -0.08123 -0.11964 0.58378 0.80010 -0.35584 0.31047 -0.78399 -0.22251 -1.40266 1.53113 -1.01820 1.42367 0.38217 3.58190 0.26671 -3.49612 3.29586 -1.95735 3.80692 -3.22458 0.82245 0.02758 0.75917 -1.76151 4.52367 -4.28826 -3.50187 0.14496 0.14417 1.18623 0.46745 0.14420 0.12302 0.00008 0.00007 0.00002 -0.00001 -0.00014 -0.00002 -0.02474 -0.05650 0.09227 0.07488 -0.17519 -0.07680 -0.21421 0.15242 -0.14452 0.31253 -0.06480 -0.01948 -0.02878 0.04731 -0.08400 0.15715 -0.00487 0.01460 -0.04242 -0.05926 0.02979 0.14777 0.23679 -0.04284 -0.22459 -0.07163 -0.00592 0.06286 -0.23956 0.30738 0.02898 -0.38576 -0.16053 -0.20016 0.05348 0.02356 0.07035 0.40753 0.02784 0.06516 -0.30694 0.01191 0.06215 -0.35253 -0.01243 -0.72739 -0.04679 0.12011 -0.06583 -0.16091 -0.27088 -0.08244 0.03138 0.09857 0.21155 -0.04187 -0.01906 0.08019 0.10266 -0.23801 0.00208 0.00744 -0.00165 0.00042 -0.00242 0.00849 -0.00004 -0.00001 -0.00006 -0.00012 -0.00004 0.00000 0.03528 -0.02583 0.01971 -0.03128 -0.11944 -0.07560 0.10332 0.41843 0.05456 -0.19214 0.08640 -0.10754 0.04701 -0.09616 -0.01660 -0.09181 -0.00060 -0.05386 -0.01028 0.00763 -0.12512 0.14630 -0.23078 0.11649 0.13739 -0.11597 -0.48393 -0.05459 0.12997 0.42530 0.06413 -0.08729 -0.28239 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2S 11 H 1S 2S 12 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.17422 0.81421 0.73489 0.67520 0.85659 0.91848 0.93293 0.10578 0.17733 0.16599 1.17408 0.81437 0.72877 0.43119 0.88377 0.92684 0.90002 0.02477 0.28152 0.13206 1.17458 0.81395 0.76007 0.24902 0.89955 0.84751 0.80237 -0.01429 0.06418 0.15743 1.17489 0.81358 0.81515 0.30058 0.96088 0.88884 0.56965 -0.02040 0.16326 0.06130 1.17409 0.81445 0.72783 0.52826 0.89779 0.92756 0.91630 0.16776 0.33362 0.24013 1.17448 0.81410 0.73369 0.54358 0.92285 0.86128 0.80594 0.18637 0.22256 0.24275 0.50893 0.23565 0.51036 0.24916 0.50106 0.23182 0.49693 0.23759 0.49675 0.23556 0.50433 0.22131 -0.4555 -0.5308 0.1148 0.7087 -33.7216 -36.7116 -33.1970 -0.1774 -0.6134 -0.4285 0.8218 -2.1682 1.3464 -0.1774 -0.6134 -0.4285 9.9941 -4.0494 -0.6458 11.1712 19.4290 -5.5265 -5.8386 -0.4320 -0.0670 -1.7443 -791.6664 -116.5515 -69.9386 26.3513 1.1983 9.1695 -1.5999 0.6863 2.1997 -163.4947 -157.4410 -33.9361 -3.8309 0.0015 -3.9751 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:6,5,3,4,1,2/CRV:1.2,2.3,3.2,4.2,6.3/rA:12CC3C2C2C3C2HHHHHH/rB:s1;s1;s2;s4;s3;s1;s1;s2;s5;s5;s6;/rC:;;;;;;;;;;;; 0.000000 1.534298 0.000000 1.476815 2.504769 0.000000 2.530460 1.329989 3.610401 0.000000 3.737404 2.660209 4.826738 1.330246 0.000000 2.710211 3.586723 1.233431 4.679528 5.866923 0.000000 1.109418 2.166726 2.112004 3.179219 4.364433 3.239567 0.000000 1.105009 2.171199 2.125561 2.651416 3.583799 3.261851 1.777625 0.000000 2.245972 1.098822 2.802461 2.105957 3.349567 3.673048 2.642349 3.131897 0.000000 4.381954 3.370083 5.630658 2.122686 1.097391 6.743643 4.801000 4.181061 4.019513 0.000000 4.383003 3.362593 5.261761 2.119788 1.097466 6.172862 5.168755 4.145373 4.006640 1.871313 0.000000 3.784864 4.592418 2.308082 5.665307 6.824958 1.074657 4.270917 4.294631 4.571178 7.742470 7.045598 0.000000 14.8538962 1.4729887 1.4319386 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= 72 72 72 72 72 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 1176 NPrTT= 6030 LenC2= 1137 LenP2D= 4417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 3.07D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 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= 72 72 72 72 72 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -231.486813393757 -231.559868217626 -0.073054823869 -231.581175683593 -0.021307465966 -231.248899496833 0.332276186760 -231.638663906400 -0.389764409567 -231.540792650735 0.097871255664 -231.645040263678 -0.104247612943 -231.641093973402 0.003946290276 -231.650203545370 -0.009109571967 -231.629090645772 0.021112899598 -231.654464080514 -0.025373434742 -231.649493665329 0.004970415186 -231.655895745855 -0.006402080526 -231.656065610953 -0.000169865098 -231.656060396496 0.000005214457 -231.656067465356 -0.000007068860 -231.656097942632 -0.000030477276 -231.656092337830 0.000005604802 -231.656097672396 -0.000005334565 -231.656097995334 -0.000000322938 -231.656098001420 -0.000000006087 -231.656098002211 -0.000000000791 -231.656098002298 -0.000000000087 -231.656098002302 -0.000000000003 -231.656098002304 -0.000000000002 -231.656098002305 -0.000000000001 -231.656098002 26 2.309128786215e+02 -8.954772790511e+02 2.538660088874e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4384034. IVT= 35134 IEndB= 35134 NGot= 2818572288 MDV= 2815082649 LenX= 2815082649 LenY= 2815077024 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.79188600e-01 -2.08817369e-01 4.51684529e-02 1 2 3 4 5 6 7 8 9 10 11 12 6 6 6 6 6 6 1 1 1 1 1 1 0.022759785 0.030647469 0.003778236 0.024390660 -0.020782640 -0.022830566 -0.039490423 -0.039284350 0.017057518 0.006964201 0.000482392 -0.002045687 -0.044749651 0.017627635 0.015382296 0.050972037 0.034879160 -0.010352854 -0.001401876 -0.006785579 -0.002529081 -0.001348986 0.000197586 0.005213651 -0.006047812 -0.028124606 -0.008295226 -0.018066749 -0.026798407 0.009643884 0.001011696 0.033642545 -0.003441335 0.005007119 0.004298794 -0.001580836 0.050972037 0.021243387 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -231.765543746737 -231.765599930732 -0.000056183995 -231.765599333376 0.000000597356 -231.765600099381 -0.000000766005 -231.765622724063 -0.000022624683 -231.765622663419 0.000000060645 -231.765622755080 -0.000000091662 -231.765622755772 -0.000000000692 -231.765622761912 -0.000000006140 -231.765622762060 -0.000000000148 -231.765622762061 -0.000000000001 -231.765622762 11 2.303738595705e+02 -8.875498640484e+02 2.502105159649e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4384034. IVT= 35134 IEndB= 35134 NGot= 2818572288 MDV= 2815082649 LenX= 2815082649 LenY= 2815077024 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -9.937243 -9.927999 -9.923675 -9.915876 -9.912695 -9.901930 -0.747044 -0.700253 -0.656502 -0.606914 -0.478961 -0.473261 -0.427967 -0.412213 -0.397262 -0.392927 -0.360802 -0.249034 -0.240793 -0.231314 -0.226333 -0.031605 -0.021861 0.010423 0.016983 0.093884 0.105000 0.113392 0.132674 0.153918 0.175076 0.177400 0.184893 0.230866 0.234212 0.254763 0.261148 0.279282 0.282181 0.290072 0.317534 0.339386 0.356523 0.369742 0.399092 0.411703 0.432004 0.453701 0.474309 0.485214 0.543868 0.560461 0.599353 0.827772 0.842677 0.845939 0.870847 0.911932 0.956331 0.973698 1.063487 1.170083 1.174691 1.227345 1.295956 1.336457 22.280369 22.410989 22.611705 22.641027 22.711838 22.755354 15.957703 15.953909 15.957279 15.954040 15.956836 15.955784 1.544245 1.677584 1.709952 1.601628 1.311232 1.232173 1.208995 1.153980 1.167693 1.068422 1.141020 1.144642 1.135528 1.168939 1.185346 1.405445 1.404396 1.310835 1.371678 1.173327 1.268912 1.112440 1.105023 0.944147 1.206575 0.660555 1.374928 1.236507 1.102799 1.514906 1.199372 1.213745 1.319493 1.210425 2.323223 1.587982 1.835896 1.798973 1.452440 1.384746 1.278560 1.560239 1.462186 1.606198 1.578600 1.842836 1.786748 3.547923 2.732797 3.551970 3.124318 3.475636 3.209173 3.152310 2.570829 2.571679 2.676530 2.678496 2.940516 3.180928 57.385901 57.369493 57.397410 57.383701 57.411815 57.438542 2.303738595705D+02 PT366.800S 2017-07-14T17:05:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C H H H H H H -0.555628 -0.297405 0.245623 0.272254 -0.727801 -0.507592 0.255422 0.240487 0.267119 0.265474 0.267688 0.274360 0.00000 -9.90193 -0.74704 -0.70025 -0.65650 -0.60691 -0.47896 -0.47326 -0.42797 -0.41221 -0.39726 -0.39293 -0.36080 -0.24903 -0.24079 -0.23131 -0.22633 -0.03161 -0.02186 0.01042 0.01698 0.09388 0.10500 0.11339 0.13267 0.15392 0.17508 0.17740 0.18489 0.23087 0.23421 0.25476 0.26115 0.27928 0.28218 0.29007 0.31753 0.33939 0.35652 0.36974 0.39909 0.41170 0.43200 0.45370 0.47431 0.48521 0.54387 0.56046 0.59935 0.82777 0.84268 0.84594 0.87085 0.91193 0.95633 0.97370 1.06349 1.17008 1.17469 1.22734 1.29596 1.33646 22.28037 22.41099 22.61171 22.64103 22.71184 22.75535 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 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 -9.93724 -9.92800 -9.92368 -9.91588 -9.91269 -9.90193 -0.74704 -0.70025 -0.65650 -0.60691 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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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.17424 0.81425 0.72998 0.68320 0.84969 0.92754 0.91812 0.09969 0.18629 0.15963 1.17436 0.81425 0.74436 0.48321 0.87456 0.82470 0.91433 0.03696 0.24684 0.11816 1.17460 0.81405 0.76094 0.27970 0.89726 0.82086 0.80262 -0.02730 0.09673 0.15202 1.17470 0.81393 0.78318 0.32023 0.93723 0.78538 0.76198 -0.03828 0.14342 0.15861 1.17434 0.81434 0.74325 0.57857 0.90364 0.93791 0.80726 0.15037 0.20018 0.28381 1.17452 0.81416 0.73844 0.55341 0.91919 0.83567 0.80056 0.18084 0.23445 0.24293 0.50420 0.25448 0.50547 0.24724 0.50601 0.25098 0.50497 0.26249 0.50463 0.26072 0.49902 0.22569 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C H H H H H H -0.542632 -0.231752 0.228517 0.159625 -0.593675 -0.494177 0.241316 0.247290 0.243010 0.232535 0.234652 0.275292 0.00000 -1.95965035e-01 -1.51406897e-01 1.13722859e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4981 -0.3848 0.2891 0.6926 -31.5287 -34.6917 -35.9608 0.5673 -2.4492 -0.5163 2.5317 -0.6313 -1.9004 0.5673 -2.4492 -0.5163 4.8910 1.5927 -0.7045 1.2444 14.8188 -0.7640 2.6490 -1.3944 0.6781 -2.9278 -811.1217 -97.2441 -77.7025 46.1152 -38.6349 -13.1414 2.4516 19.0009 5.7059 -158.0630 -190.1270 -31.8361 -9.5334 1.1841 0.7667 0 -231.7656228 6.846E-9 6.073E-5 1.8822938,-0.4693737,-1.4129201,0.4217482,-1.8209241,-0.3838199 C01 [X(C6H6)] -0.195965 -0.1514069 0.1137229 @ -0.000019943 0.000058313 -0.000158516 0.000161320 -0.000092563 0.000126211 0.000112515 0.000055103 -0.000025059 0.000010401 0.000018827 -0.000022498 -0.000076239 0.000058703 -0.000011069 -0.000128222 -0.000053150 0.000027185 -0.000002109 0.000011896 0.000022747 0.000000606 -0.000017495 0.000036386 -0.000007862 0.000003614 -0.000034305 -0.000021933 0.000007210 0.000004174 -0.000022451 -0.000031932 0.000022598 -0.000006085 -0.000018525 0.000012146 72.0642 AuxInfo=1/0/N:6,5,3,4,1,2/CRV:1.2,2.3,3.2,4.2,6.3/rA:12CC3C2C2C3C2HHHHHH/rB:s1;s1;s2;s4;s3;s1;s1;s2;s5;s5;s6;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000141762 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C6H6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 72.0642 0 1 AuxInfo=1/0/N:6,5,3,4,1,2/CRV:1.2,2.3,3.2,4.2,6.3/rA:12CC3C2C2C3C2HHHHHH/rB:s1;s1;s2;s4;s3;s1;s1;s2;s5;s5;s6;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1912.inp" -scrdir="/scratch/" chk=000141762-Freq.chk nprocshared=8 mem=21GB #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 000141762 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 (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| 0.000171 0.000062 0.004269 0.001427 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.308720e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 175.1998677674 72 168 72 21 21 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:6,5,3,4,1,2/CRV:1.2,2.3,3.2,4.2,6.3/rA:12CC3C2C2C3C2HHHHHH/rB:s1;s1;s2;s4;s3;s1;s1;s2;s5;s5;s6;/rC:;;;;;;;;;;;; 0.000000 1.534297 0.000000 1.476815 2.504769 0.000000 2.530459 1.329989 3.610401 0.000000 3.737404 2.660210 4.826738 1.330246 0.000000 2.710211 3.586723 1.233431 4.679527 5.866923 0.000000 1.109417 2.166726 2.112004 3.179219 4.364433 3.239567 0.000000 1.105009 2.171198 2.125562 2.651416 3.583799 3.261851 1.777625 0.000000 2.245972 1.098822 2.802461 2.105957 3.349568 3.673048 2.642349 3.131898 0.000000 4.381953 3.370083 5.630657 2.122686 1.097391 6.743643 4.801000 4.181061 4.019513 0.000000 4.383003 3.362593 5.261760 2.119788 1.097466 6.172861 5.168755 4.145373 4.006640 1.871313 0.000000 3.784864 4.592418 2.308081 5.665306 6.824958 1.074657 4.270916 4.294631 4.571178 7.742469 7.045598 0.000000 C6H6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:6,5,3,4,1,2/CRV:1.2,2.3,3.2,4.2,6.3/rA:12CC3C2C2C3C2HHHHHH/rB:s1;s1;s2;s4;s3;s1;s1;s2;s5;s5;s6;/rC:;;;;;;;;;;;; 14.8538919 1.4729889 1.4319388 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= 1176 NPrTT= 6030 LenC2= 1137 LenP2D= 4417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 3.07D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 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= 72 72 72 72 72 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -231.665164015127 -231.707821322959 -0.042657307832 -231.756612825273 -0.048791502313 -231.694251102120 0.062361723152 -231.758480002364 -0.064228900244 -231.765359961915 -0.006879959551 -231.765581271276 -0.000221309361 -231.765582293654 -0.000001022378 -231.765624013354 -0.000041719700 -231.765623844192 0.000000169162 -231.765624086751 -0.000000242560 -231.765624080673 0.000000006078 -231.765624092697 -0.000000012024 -231.765624092796 -0.000000000099 -231.765624092798 -0.000000000001 -231.765624092800 -0.000000000003 -231.765624093 16 2.303738623293e+02 -8.875498787846e+02 2.502105245951e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4384154. IVT= 35254 IEndB= 35254 NGot= 2818572288 MDV= 2815082529 LenX= 2815082529 LenY= 2815076904 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= 2628 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 2818572092 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4354296. 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 2.75D-15 2.56D-09 XBig12= 2.00D+02 7.50D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 2.75D-15 2.56D-09 XBig12= 4.88D+01 1.19D+00. 36 vectors produced by pass 2 Test12= 2.75D-15 2.56D-09 XBig12= 5.33D-01 1.35D-01. 36 vectors produced by pass 3 Test12= 2.75D-15 2.56D-09 XBig12= 9.69D-05 1.88D-03. 18 vectors produced by pass 4 Test12= 2.75D-15 2.56D-09 XBig12= 1.86D-08 1.82D-05. 3 vectors produced by pass 5 Test12= 2.75D-15 2.56D-09 XBig12= 2.01D-12 2.08D-07. 1 vectors produced by pass 6 Test12= 2.75D-15 2.56D-09 XBig12= 4.53D-16 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 166 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.544 -1.926 43.488 11.891 0.601 38.937 196.843 -7.057 73.572 34.874 3.277 61.224 (Enter /mnt/data/applications/G09/g09/l716.exe) PT95.500S 2017-07-14T17:06:18.000+02:00 -9.93724 -9.92800 -9.92367 -9.91588 -9.91269 -9.90193 -0.74704 -0.70025 -0.65650 -0.60691 -0.47896 -0.47326 -0.42797 -0.41221 -0.39726 -0.39293 -0.36080 -0.24903 -0.24079 -0.23131 -0.22633 -0.03160 -0.02186 0.01042 0.01698 0.09388 0.10500 0.11339 0.13268 0.15394 0.17507 0.17740 0.18489 0.23086 0.23420 0.25476 0.26114 0.27927 0.28218 0.29006 0.31753 0.33940 0.35653 0.36973 0.39909 0.41171 0.43200 0.45369 0.47427 0.48521 0.54387 0.56049 0.59938 0.82778 0.84270 0.84593 0.87085 0.91193 0.95634 0.97369 1.06348 1.17009 1.17470 1.22735 1.29595 1.33645 22.28037 22.41099 22.61171 22.64103 22.71184 22.75535 1-A. 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