Gaussian 09 GINC-KIMIK2064 CBGUSER 000036969 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 298.1612191999999 0 1 AuxInfo=1/0/N:13,18,17,19,10,16,12,11,14,15,2,3,4,5,6,7,9,8,1/E:(9,10)(11,12,13,14,15,16)/CRV:2.3,3.3,4.3,6.3/rA:29SFFFFFFOOCCCCCCC3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s8s10;s9s10;s10;s2s3s4s11;s5s6s7s11;s1s12;s16;s17;s1s18;s10;s12;s13;s13;s13;s8;s9;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7198.inp" -scrdir="/scratch/" chk=000036969.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 000036969 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 32 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 4 5 6 7 8 8 9 9 10 10 10 10 11 11 12 12 13 13 13 16 17 17 18 18 19 16 19 14 14 14 15 15 15 11 25 12 26 11 12 13 20 14 15 16 21 22 23 24 17 18 27 19 28 29 1.6936 1.7123 1.354 1.3516 1.3499 1.3545 1.3503 1.3498 1.4365 0.9721 1.428 0.9726 1.5764 1.5635 1.5383 1.1001 1.5349 1.5312 1.5182 1.0941 1.0902 1.0953 1.0941 1.3538 1.4249 1.0822 1.3774 1.0822 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 16 11 12 11 11 11 12 12 13 8 8 8 10 10 14 9 9 9 10 10 16 10 10 10 22 22 23 2 2 2 3 3 4 5 5 5 6 6 7 1 1 12 16 16 18 17 17 19 1 1 18 1 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 25 26 12 13 20 13 20 20 10 14 15 14 15 15 10 16 21 16 21 21 22 23 24 23 24 24 3 4 11 4 11 11 6 7 11 7 11 11 12 17 17 18 27 27 19 28 28 18 29 29 90.6596 108.2713 108.0223 113.875 113.6853 105.1431 109.8066 106.4827 107.2681 108.5108 105.5544 106.1754 112.3018 114.4056 109.3294 110.5668 107.971 106.2184 114.1683 109.0372 108.5618 112.8205 110.8828 111.7705 105.4355 108.5761 106.998 107.1647 106.8487 111.1305 107.8091 111.2745 112.3513 107.0473 106.7168 111.0102 107.5852 111.8752 112.3072 118.3386 114.4717 127.1897 110.7636 124.8798 124.3565 112.0637 124.5785 123.3578 112.0414 120.336 127.6226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 19 19 16 16 25 25 25 26 26 26 12 12 12 13 13 13 20 20 20 11 11 11 13 13 13 20 20 20 11 11 11 12 12 12 20 20 20 8 8 8 10 10 10 15 15 15 8 8 8 10 10 10 14 14 14 9 9 10 10 21 21 1 1 12 12 16 16 27 27 17 17 28 28 1 1 1 1 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 16 16 19 19 11 11 11 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 12 17 18 29 10 14 15 10 16 21 8 14 15 8 14 15 8 14 15 9 16 21 9 16 21 9 16 21 22 23 24 22 23 24 22 23 24 2 3 4 2 3 4 2 3 4 5 6 7 5 6 7 5 6 7 1 17 1 17 1 17 18 27 18 27 19 28 19 28 1 29 1 29 -179.9722 -0.011 0.0101 179.9946 -71.215 49.3552 165.3623 -53.7038 71.8469 -171.8658 49.5089 -66.7848 167.8369 176.2927 59.9991 -65.3792 -66.673 177.0333 51.6551 -53.9635 -175.9404 62.4626 177.2563 55.2793 -66.3177 61.4332 -60.5438 177.8592 49.1527 167.1607 -73.5453 178.0368 -63.9552 55.3388 -66.638 51.37 170.664 -58.0644 -177.4059 61.5983 59.9937 -59.3479 179.6564 -171.8979 68.7606 -52.2352 179.6381 60.126 -60.9801 59.9934 -59.5186 179.3752 -66.9318 173.5561 52.45 115.0218 -64.9339 -121.5867 58.4576 0.272 -179.6837 0.0088 -179.9006 179.966 0.0566 -0.001 -179.9921 179.909 -0.0821 -0.0071 -179.9902 179.9842 0.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 163 174 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 29 29 29 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= 9591 NPrTT= 49256 LenC2= 8481 LenP2D= 27624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.20D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.00282 0.00371 0.00449 0.00598 0.00746 0.01246 0.01433 0.01942 0.01981 0.02157 0.02232 0.02376 0.02789 0.03583 0.04790 0.04845 0.05220 0.05474 0.05561 0.06025 0.06188 0.06672 0.07742 0.07949 0.08299 0.08582 0.08841 0.09498 0.15493 0.15828 0.15911 0.15980 0.16000 0.16075 0.16624 0.16989 0.18467 0.18788 0.21294 0.21822 0.22502 0.22943 0.23345 0.24750 0.25086 0.25189 0.25516 0.25745 0.26450 0.27435 0.27706 0.29057 0.29477 0.30247 0.31348 0.32439 0.33084 0.33681 0.34222 0.34361 0.34614 0.35100 0.35755 0.35816 0.35897 0.36399 0.39589 0.40798 0.41780 0.45754 0.47354 0.49244 0.52615 0.52956 0.53475 0.54373 0.54788 0.54964 0.55143 0.75930 RFO step: Lambda=-2.57895894D-07. 1 2 0.00078275 0.00000058 0.00000057 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3.41835 3.38570 2.68031 2.67712 2.64636 2.68147 2.67299 2.63248 2.72737 1.92100 2.82576 1.86660 2.99041 2.95384 2.92407 2.09269 2.97596 2.96161 2.84580 2.09327 2.07968 2.08317 2.08232 2.62567 2.72496 2.06526 2.61974 2.06429 2.05686 1.57658 1.85330 1.92938 1.95486 2.02904 1.80032 1.92402 1.85357 1.88849 1.94162 1.87575 1.81803 1.98629 1.92946 1.90434 1.84111 1.90913 1.90336 1.97501 1.91528 1.91758 1.94732 1.89927 1.96325 1.87774 1.88385 1.88972 1.84457 1.86040 1.92131 1.86326 1.99814 1.96711 1.85993 1.86437 1.96078 1.86244 1.93222 1.97724 2.10385 1.93379 2.24541 1.98568 2.13781 2.15960 1.97979 2.15828 2.14512 1.94892 2.07760 2.25666 -3.13132 -0.00603 0.00550 -3.13307 -0.61244 1.57269 -2.69139 3.12595 -1.02767 1.06986 1.09003 -1.03188 3.10108 -2.95950 1.20177 -0.94845 -0.89608 -3.01799 1.11497 -0.95687 -3.04337 1.09117 3.03798 0.95148 -1.19716 0.99613 -1.09037 3.04417 0.90243 2.97162 -1.21765 -3.13207 -1.06288 1.03103 -1.11203 0.95716 3.05108 -0.88800 -2.96266 1.18642 1.27010 -0.80456 -2.93867 -2.84923 1.35930 -0.77481 -2.80037 1.40572 -0.68562 1.39560 -0.68149 -2.77283 -0.80144 -2.87853 1.31331 2.24191 -0.88017 -1.99427 1.16684 0.15310 -2.96897 0.00520 -3.12225 3.12881 0.00136 -0.00106 3.14120 3.12619 -0.01474 -0.00367 3.13450 3.13727 -0.00775 0.00012 0.00002 0.00015 -0.00015 0.00001 0.00002 -0.00003 0.00001 -0.00004 0.00001 0.00003 0.00004 0.00004 0.00008 0.00000 0.00001 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0.00006 -0.00001 -0.00010 -0.00003 -0.00010 -0.00004 0.00004 -0.00003 0.00028 0.00019 0.00034 0.00044 0.00036 0.00051 0.00026 0.00018 0.00033 0.00022 0.00017 0.00006 0.00025 0.00020 0.00009 0.00021 0.00016 0.00005 -0.00059 -0.00061 -0.00058 -0.00065 -0.00066 -0.00063 -0.00069 -0.00071 -0.00067 -0.00028 -0.00023 -0.00021 -0.00016 -0.00024 -0.00019 0.00000 -0.00013 -0.00005 -0.00018 -0.00002 0.00011 0.00011 0.00025 0.00004 0.00006 -0.00010 -0.00008 0.00021 -0.00006 0.00039 -0.00042 -0.00005 -0.00001 -0.00012 0.00003 -0.00008 -0.00002 0.00015 0.00004 0.00001 0.00008 -0.00001 0.00004 -0.00005 0.00004 -0.00007 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00004 0.00001 0.00001 -0.00005 -0.00020 -0.00013 -0.00006 0.00005 -0.00018 0.00012 0.00012 -0.00006 -0.00012 0.00006 -0.00004 0.00002 0.00004 0.00003 0.00018 -0.00005 -0.00011 -0.00008 0.00002 0.00004 -0.00009 -0.00008 0.00007 -0.00002 0.00005 0.00006 -0.00015 0.00006 -0.00008 0.00007 -0.00003 0.00012 0.00002 0.00001 -0.00011 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-0.00032 -0.00013 -0.00013 0.00019 0.00019 -0.00025 -0.00007 -0.00024 -0.00006 3.41882 3.38574 2.68088 2.67660 2.64633 2.68150 2.67286 2.63253 2.72732 1.92099 2.82586 1.86667 2.99055 2.95407 2.92412 2.09271 2.97580 2.96168 2.84571 2.09322 2.07975 2.08313 2.08228 2.62564 2.72497 2.06528 2.61975 2.06430 2.05687 1.57648 1.85314 1.92902 1.95489 2.02906 1.80016 1.92420 1.85352 1.88843 1.94156 1.87569 1.81803 1.98637 1.92941 1.90442 1.84145 1.90900 1.90319 1.97481 1.91527 1.91776 1.94708 1.89920 1.96332 1.87772 1.88394 1.88989 1.84447 1.86028 1.92132 1.86348 1.99798 1.96724 1.85996 1.86438 1.96070 1.86244 1.93234 1.97716 2.10399 1.93372 2.24534 1.98577 2.13792 2.15941 1.97974 2.15828 2.14517 1.94903 2.07755 2.25660 -3.13139 -0.00651 0.00590 -3.13282 -0.61314 1.57201 -2.69200 3.12865 -1.02508 1.07248 1.08964 -1.03222 3.10062 -2.95959 1.20175 -0.94860 -0.89634 -3.01819 1.11464 -0.95672 -3.04316 1.09130 3.03794 0.95149 -1.19723 0.99609 -1.09035 3.04411 0.90230 2.97128 -1.21777 -3.13197 -1.06299 1.03114 -1.11193 0.95705 3.05119 -0.88874 -2.96318 1.18562 1.26929 -0.80515 -2.93954 -2.84998 1.35877 -0.77562 -2.80143 1.40459 -0.68678 1.39464 -0.68252 -2.77390 -0.80252 -2.87969 1.31213 2.24090 -0.88069 -1.99507 1.16653 0.15228 -2.96931 0.00563 -3.12212 3.12880 0.00104 -0.00118 3.14107 3.12638 -0.01456 -0.00392 3.13444 3.13702 -0.00781 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000029 0.003989 0.000783 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.412304e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 4 5 6 7 8 8 9 9 10 10 10 10 11 11 12 12 13 13 13 16 17 17 18 18 19 16 19 14 14 14 15 15 15 11 25 12 26 11 12 13 20 14 15 16 21 22 23 24 17 18 27 19 28 29 1.8089 1.7916 1.4184 1.4167 1.4004 1.419 1.4145 1.393 1.4433 1.0166 1.4953 0.9878 1.5825 1.5631 1.5474 1.1074 1.5748 1.5672 1.5059 1.1077 1.1005 1.1024 1.1019 1.3894 1.442 1.0929 1.3863 1.0924 1.0884 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 16 11 12 11 11 11 12 12 13 8 8 8 10 10 14 9 9 9 10 10 16 10 10 10 22 22 23 2 2 2 3 3 4 5 5 5 6 6 7 1 1 12 16 16 18 17 17 19 1 1 18 1 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 25 26 12 13 20 13 20 20 10 14 15 14 15 15 10 16 21 16 21 21 22 23 24 23 24 24 3 4 11 4 11 11 6 7 11 7 11 11 12 17 17 18 27 27 19 28 28 18 29 29 90.3314 106.1862 110.5454 112.0054 116.2554 103.1507 110.2381 106.202 108.2027 111.2467 107.4725 104.1654 113.8062 110.5497 109.1105 105.4879 109.3851 109.0543 113.1598 109.7377 109.8693 111.5732 108.8201 112.486 107.5866 107.9367 108.273 105.6858 106.5928 110.0831 106.757 114.4848 112.7073 106.5661 106.8204 112.3444 106.7098 110.7082 113.2872 120.5416 110.7982 128.6524 113.7709 122.4877 123.7361 113.4333 123.6606 122.9061 111.6648 119.0378 129.2971 -DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 19 19 16 16 25 25 25 26 26 26 12 12 12 13 13 13 20 20 20 11 11 11 13 13 13 20 20 20 11 11 11 12 12 12 20 20 20 8 8 8 10 10 10 15 15 15 8 8 8 10 10 10 14 14 14 9 9 10 10 21 21 1 1 12 12 16 16 27 27 17 17 28 1 1 1 1 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 16 16 19 19 11 11 11 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 12 17 18 29 10 14 15 10 16 21 8 14 15 8 14 15 8 14 15 9 16 21 9 16 21 9 16 21 22 23 24 22 23 24 22 23 24 2 3 4 2 3 4 2 3 4 5 6 7 5 6 7 5 6 7 1 17 1 17 1 17 18 27 18 27 19 28 19 28 1 29 1 -179.4116 -0.3457 0.3149 -179.5117 -35.0902 90.1087 -154.2053 179.1035 -58.8812 61.2987 62.4542 -59.1225 177.6789 -169.5669 68.8563 -54.3423 -51.3415 -172.9182 63.8832 -54.8248 -174.3725 62.5192 174.0636 54.5159 -68.5923 57.0738 -62.4738 174.4179 51.7054 170.2612 -69.7662 -179.4546 -60.8988 59.0738 -63.7147 54.8411 174.8137 -50.8785 -169.7479 67.9767 72.7713 -46.098 -168.3734 -163.2487 77.882 -44.3934 -160.4495 80.5417 -39.2832 79.9622 -39.0466 -158.8715 -45.919 -164.9278 75.2473 128.4518 -50.43 -114.2634 66.8549 8.7721 -170.1096 0.298 -178.8915 179.2678 0.0782 -0.0606 179.9774 179.1174 -0.8447 -0.2103 179.5938 179.7521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.1612191999999 AuxInfo=1/0/N:13,18,17,19,10,16,12,11,14,15,2,3,4,5,6,7,9,8,1/E:(9,10)(11,12,13,14,15,16)/CRV:2.3,3.3,4.3,6.3/rA:29SFFFFFFOOCCCCCCC3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s8s10;s9s10;s10;s2s3s4s11;s5s6s7s11;s1s12;s16;s17;s1s18;s10;s12;s13;s13;s13;s8;s9;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.815733 0.000000 5.466858 2.177194 0.000000 6.737570 2.171400 2.182899 0.000000 6.624459 4.212700 2.747233 3.372723 0.000000 6.847334 4.753350 4.223544 4.056051 2.174952 0.000000 7.593505 4.043986 3.404332 2.455635 2.169869 2.178673 0.000000 5.661089 2.731380 3.576896 2.784198 3.582323 2.770968 2.786237 0.000000 3.662305 3.219869 4.585479 4.638638 5.183849 4.513952 5.155767 2.523691 0.000000 3.906276 2.958127 2.953507 3.785657 2.993901 3.003166 3.803664 2.446703 2.460199 0.000000 5.224332 2.384837 2.384969 2.398734 2.380450 2.389310 2.394909 1.436483 2.984160 1.576393 0.000000 2.759362 2.858045 3.720803 4.426612 4.500328 4.364844 5.018292 2.911031 1.428041 1.563507 2.631484 0.000000 3.873260 3.603598 2.761665 4.364649 2.886059 3.733680 4.429208 3.833341 3.799689 1.538308 2.607623 2.537892 0.000000 5.439796 1.353972 1.351588 1.349897 2.938801 3.706573 2.821931 2.366814 3.685744 2.584040 1.534881 3.202110 3.116291 0.000000 6.488428 3.700808 2.960942 2.822278 1.354493 1.350326 1.349781 2.373534 4.332797 2.612361 1.531229 3.995321 3.206921 2.501276 0.000000 1.693601 4.243942 4.885308 5.892347 5.497558 5.348745 6.339017 4.319881 2.383682 2.587087 3.993688 1.518165 3.008942 4.613983 5.183806 0.000000 2.569143 5.419681 5.898240 6.854090 5.964277 5.498657 6.885209 4.939948 3.078804 3.232398 4.700982 2.573351 3.632748 5.611884 5.652523 1.353771 0.000000 2.568995 6.526327 6.955148 8.104562 7.154324 6.839649 8.237508 6.332596 4.323526 4.510995 6.030506 3.764282 4.599232 6.816242 6.978269 2.287051 1.424864 0.000000 1.712349 6.365747 6.855873 8.158702 7.540460 7.540957 8.662675 6.741017 4.629889 4.859728 6.347402 3.900932 4.760585 6.840083 7.445774 2.422230 2.324228 1.377429 0.000000 4.353125 3.945931 3.913011 4.535776 3.207390 2.588425 3.996686 2.686853 2.683861 1.100093 2.145055 2.151924 2.140393 3.484274 2.732595 2.798253 2.961543 4.308986 4.959919 0.000000 2.708604 2.184534 3.308596 4.107691 4.765682 4.995556 5.222851 3.252285 2.027110 2.181196 2.883504 1.094117 2.814870 2.885561 4.351796 2.135283 3.418170 4.398610 4.200713 3.057316 0.000000 4.932313 4.174292 2.822500 4.412227 2.143216 3.371231 4.054254 4.163206 4.645393 2.203610 2.815517 3.511851 1.090225 3.358613 2.860293 4.035626 4.489157 5.448852 5.708841 2.551419 3.805177 0.000000 3.462733 4.499344 3.812710 5.439281 3.762778 4.380507 5.397443 4.622695 4.112039 2.183387 3.546215 2.816641 1.095271 4.165942 4.109583 2.696670 3.047275 3.798768 4.014018 2.427926 3.243261 1.738917 0.000000 3.701330 3.215974 2.292626 4.206879 3.378218 4.553979 4.812674 4.228986 4.105522 2.193626 2.988022 2.759776 1.094126 2.938358 3.766978 3.273510 4.177632 4.997590 4.854526 3.065691 2.597287 1.773610 1.759939 0.000000 5.247597 2.271324 3.696524 2.921045 4.309426 3.713052 3.588060 0.972145 2.031556 2.687640 1.970833 2.620014 4.076946 2.427995 3.215805 4.065486 4.848310 6.177795 6.444169 3.119583 2.760458 4.605163 4.824898 4.291647 0.000000 4.150076 3.961442 5.075295 5.068078 5.159894 4.131901 5.126464 2.573664 0.972567 2.566235 3.138906 1.960761 3.976655 4.170596 4.246462 2.633799 2.894399 4.226768 4.814317 2.371221 2.832323 4.708878 4.191124 4.511122 2.388753 0.000000 3.612847 5.692202 6.104969 6.854723 5.724717 4.917404 6.534533 4.670306 3.135817 3.212859 4.555544 2.908147 3.826759 5.704610 5.310479 2.163216 1.082214 2.223030 3.350619 2.593704 3.927195 4.511438 3.332252 4.584638 4.741121 2.624140 0.000000 3.611707 7.548019 7.906711 9.042072 7.861074 7.413019 8.984743 7.141848 5.193284 5.360118 6.876131 4.742411 5.425017 7.769511 7.703093 3.316236 2.225240 1.082209 2.169752 4.994753 5.446735 6.170892 4.545816 5.915700 7.052499 4.953521 2.649794 0.000000 2.443363 7.245319 7.705249 9.097415 8.493575 8.588078 9.685247 7.791205 5.648295 5.886386 7.368987 4.921354 5.660056 7.774074 8.467532 3.476493 3.369773 2.209825 1.080873 6.016144 5.108757 6.580672 4.868447 5.656486 7.460939 5.865684 4.355445 2.632761 0.000000 0.6804007 0.2075165 0.1929256 -24.32613 -24.32037 -18.79443 -18.78517 -10.17712 -10.17524 -10.03447 -9.98853 -9.95410 -9.94082 -9.93412 -9.92140 -9.92046 -9.89903 -7.74024 -5.76149 -5.75630 -5.75207 -1.26236 -1.25166 -1.16935 -1.16283 -1.15778 -1.15279 -1.00085 -0.97352 -0.85438 -0.79054 -0.73628 -0.70332 -0.69045 -0.67499 -0.63493 -0.62330 -0.59653 -0.58147 -0.57083 -0.55985 -0.55221 -0.54560 -0.53369 -0.51769 -0.50991 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2.705487 4.031053 3.608615 4.410007 3.672436 3.640812 1.016552 1.634970 2.462210 1.983520 2.496570 3.990655 2.837740 3.222780 3.776842 4.342679 5.760394 6.293137 2.532471 2.986291 4.485084 4.575946 4.446268 0.000000 3.882946 3.431777 4.962716 5.317155 6.197263 5.577356 5.967166 3.413136 0.987762 3.318976 3.794171 2.061166 4.580572 4.215933 5.266967 2.645663 3.244322 4.386421 4.733276 3.510255 2.424355 5.477503 4.743852 4.844700 2.432962 0.000000 3.699263 5.722161 6.181355 6.980663 6.324287 4.977626 6.512231 4.643017 3.000683 3.333220 4.617664 2.928104 4.016976 5.757890 5.485956 2.180869 1.092887 2.241465 3.393670 2.738102 3.958755 4.697254 3.513481 4.796524 4.018544 3.306496 0.000000 3.693714 7.727236 7.938087 9.195546 8.357786 7.242481 8.957889 7.181661 5.221331 5.441201 6.932919 4.806193 5.544370 7.858746 7.789830 3.399266 2.240263 1.092377 2.181866 5.073275 5.542973 6.272270 4.639906 6.100535 6.521374 5.198722 2.654448 0.000000 2.507538 7.630633 7.601443 9.308458 8.729983 8.288084 9.763378 8.016855 5.896609 5.959904 7.458801 5.056471 5.682696 7.908185 8.484108 3.612630 3.421489 2.240062 1.088442 6.085459 5.290405 6.576535 4.807268 5.759748 7.362170 5.717169 4.409570 2.670169 0.000000 0.6330058 0.2028251 0.1892970 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= 212 212 212 212 212 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9591 NPrTT= 49256 LenC2= 8426 LenP2D= 27314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.36D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 212 212 212 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1532.81028559781 -1532.83743351631 -0.027147918502 -1533.24987202279 -0.412438506477 -1533.26552960219 -0.015657579399 -1533.27763548065 -0.012105878462 -1533.27828632375 -0.000650843103 -1533.27831978701 -0.000033463256 -1533.27832702497 -0.000007237964 -1533.27852286449 -0.000195839513 -1533.27852284101 0.000000023473 -1533.27852322330 -0.000000382288 -1533.27852347108 -0.000000247781 -1533.27852349185 -0.000000020764 -1533.27852349251 -0.000000000662 -1533.27852349249 0.000000000017 -1533.27852349257 -0.000000000080 -1533.27852349 16 1.529199037183e+03 -7.345435154844e+03 2.422682438150e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 402653184 MDV= 117565133 LenX= 117565133 LenY= 117517168 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.66810963e+00 4.58516362e-01 -3.43952414e-01 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 16 9 9 9 9 9 9 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.005558132 -0.052314976 -0.020811921 0.030463917 -0.037889131 0.020897052 -0.002734704 -0.007712653 -0.050452081 -0.040767874 -0.015960069 0.012749799 -0.004073860 0.007483572 -0.050961936 0.014026970 0.040891170 0.021361349 -0.042128230 -0.006504919 0.016142857 -0.030195013 0.022442622 0.008187975 -0.001464991 -0.022443677 0.026259081 0.000811890 0.005489204 -0.016639948 0.026015597 -0.012471037 0.013208325 0.006096095 0.004418049 -0.016604478 0.007854537 0.002634964 -0.005393142 -0.000168048 0.033898468 -0.001850232 0.019487102 -0.019248636 0.010758358 -0.067299269 0.000567067 0.009167842 0.012192163 0.022315428 0.004108635 0.009038227 0.009404691 0.001329345 0.035658628 0.013986597 -0.007127265 -0.001306979 0.005973871 0.004200601 -0.000356016 -0.004981194 0.000671246 -0.005205997 0.000796121 -0.002250536 0.006537944 0.001227405 0.002843868 -0.000222762 -0.004090108 -0.003075243 0.016270915 -0.010761599 0.011916343 0.000033328 0.013365528 0.010049557 -0.002928580 0.005939013 0.002467688 0.004425740 0.004718879 0.000468142 0.004381139 -0.001174651 -0.001621281 0.067299269 0.019263030 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1533.33397666959 -1533.33398536138 -0.000008691789 -1533.33398512224 0.000000239141 -1533.33398547002 -0.000000347786 -1533.33398547613 -0.000000006110 -1533.33398548400 -0.000000007861 -1533.33398548424 -0.000000000243 -1533.33398548425 -0.000000000015 -1533.33398548425 0.000000000003 -1533.33398548 9 1.527370359318e+03 -7.265012082153e+03 2.384144589929e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 402653184 MDV= 117565133 LenX= 117565133 LenY= 117517168 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.143606 -24.319865 -24.319461 -24.316671 -24.315772 -24.315046 -24.311513 -18.814667 -18.778966 -10.166607 -10.165362 -10.036426 -10.007555 -9.962984 -9.958565 -9.954528 -9.936833 -9.936440 -9.905530 -7.745210 -5.766990 -5.762183 -5.757076 -1.208396 -1.202081 -1.129612 -1.128415 -1.124449 -1.123819 -0.985216 -0.960575 -0.832737 -0.780429 -0.732522 -0.698013 -0.690002 -0.659452 -0.640906 -0.605879 -0.582502 -0.553407 -0.540004 -0.538386 -0.532635 -0.525908 -0.520801 -0.513182 -0.496685 -0.480361 -0.475410 -0.454716 -0.426608 -0.415040 -0.408627 -0.403509 -0.398761 -0.397133 -0.390824 -0.385454 -0.379119 -0.378633 -0.371847 -0.370377 -0.365171 -0.362878 -0.358433 -0.357567 -0.353578 -0.352438 -0.350861 -0.338354 -0.330772 -0.322839 -0.297482 -0.276795 -0.254529 -0.252609 -0.233781 -0.083012 -0.028559 -0.019225 -0.013332 0.000444 0.016974 0.021908 0.029145 0.035859 0.036917 0.050814 0.083460 0.085905 0.097966 0.101075 0.111708 0.119841 0.130914 0.133433 0.140443 0.147757 0.153224 0.164408 0.175256 0.193247 0.199276 0.204664 0.219761 0.222958 0.239001 0.251430 0.256489 0.259781 0.273321 0.275509 0.286497 0.305224 0.311553 0.320621 0.323823 0.340108 0.342393 0.353463 0.360439 0.363066 0.375521 0.388446 0.392321 0.419480 0.430641 0.446334 0.455675 0.461607 0.469982 0.482560 0.499261 0.509585 0.538822 0.554201 0.574671 0.579744 0.592643 0.611551 0.631691 0.655239 0.670756 0.692894 0.719508 0.737219 0.755426 0.773669 0.783065 0.802325 0.808536 0.810799 0.830571 0.846291 0.851618 0.872684 0.883093 0.893232 0.908884 0.930198 0.953749 0.959522 0.978900 0.987462 0.996383 1.003397 1.038115 1.051600 1.079221 1.083163 1.100333 1.106764 1.130215 1.141941 1.144032 1.167446 1.171519 1.186840 1.203240 1.211282 1.239244 1.265678 1.318793 1.339197 1.395467 1.437511 1.683534 1.778150 1.861719 1.868974 1.901112 1.936165 2.128624 2.195536 5.078492 5.089689 5.204676 7.423435 22.230944 22.349427 22.371255 22.449843 22.514188 22.571668 22.615699 22.640277 22.641684 22.706810 41.461441 41.564966 52.918825 52.925932 52.945899 52.963484 53.019857 53.062434 191.685272 121.095882 37.166440 37.166411 37.166088 37.166403 37.166373 37.165950 29.118135 29.116201 15.964615 15.964590 15.958566 15.959327 15.954133 15.957434 15.955640 15.955402 15.956023 15.955796 18.391997 17.454106 17.460296 17.469812 3.255512 3.318259 3.855746 3.862990 3.883486 3.884061 2.430532 2.572015 1.714291 1.725666 1.926926 2.028903 1.706388 2.729463 1.686007 2.410776 1.832281 1.957749 2.540281 1.848742 2.229876 2.735809 2.139402 2.446679 1.486601 2.028342 1.492507 1.635508 1.601163 2.239623 2.973533 2.853218 2.945712 2.646408 2.034692 2.377625 1.768584 2.567511 2.724495 2.909075 2.451346 3.180586 2.610445 3.221405 1.965575 3.229811 2.172540 1.835604 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3.319443 3.054122 3.092156 3.214149 3.543168 4.718435 5.436504 6.241895 6.325819 6.422021 6.460801 6.412053 6.567970 13.836634 13.892761 13.874479 29.797496 57.397102 57.395736 57.394728 57.405918 57.405809 57.406966 57.399273 57.389710 57.384331 57.388604 105.848029 105.843995 135.437471 135.436496 135.434843 135.431418 135.435952 135.429605 495.294793 1.527370359318D+03 PT6902.100S Thu May 4 18:31:52 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S F F F F F F O O C C C C C C C C C C H H H H H H H H H H 0.359228 -0.132100 -0.120284 -0.100893 -0.130806 -0.119022 -0.103231 -0.416242 -0.414395 -0.197435 -0.007435 -0.212398 -0.743777 0.308140 0.343755 -0.086446 -0.327347 -0.165858 -0.554919 0.256392 0.285677 0.264123 0.249309 0.230890 0.390656 0.354098 0.260960 0.254663 0.274699 0.00000 -24.31505 -24.31151 -18.81467 -18.77897 -10.16661 -10.16536 -10.03643 -10.00756 -9.96298 -9.95857 -9.95453 -9.93683 -9.93644 -9.90553 -7.74521 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-0.504479 0.280945 0.268127 0.256702 0.248779 0.238644 0.398534 0.382093 0.275156 0.251681 0.270861 0.00000 2.90511022e+00 -1.00974928e-02 1.11315997e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.3841 -0.0257 0.2829 7.3895 -114.4014 -117.6775 -115.6959 2.4614 2.9630 -1.8539 1.5236 -1.7526 0.2290 2.4614 2.9630 -1.8539 29.1422 18.8333 43.8226 -11.8011 16.6947 -8.8312 -15.0235 -2.9106 16.8967 4.6427 -4637.7073 -1069.2682 -747.3829 129.5571 -36.6065 66.0397 11.5277 107.8837 -22.3631 -1008.1535 -994.0302 -298.5679 28.6636 49.6798 -3.3649 0 -1533.3339855 3.512E-9 4.591E-5 1.1327229,-1.3029921,0.1702692,1.8300151,2.2029547,-1.3783414 C01 [X(C10H10F6O2S1)] 2.9051102 -0.0100975 0.111316 @ 0.000080650 -0.000089452 -0.000070945 0.000093244 -0.000114004 0.000062053 -0.000002956 0.000053425 0.000132892 -0.000004642 -0.000012701 -0.000001665 0.000015362 -0.000020961 -0.000018923 -0.000039179 -0.000034896 0.000014252 -0.000007441 -0.000031235 0.000008772 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AuxInfo=1/0/N:13,18,17,19,10,16,12,11,14,15,2,3,4,5,6,7,9,8,1/E:(9,10)(11,12,13,14,15,16)/CRV:2.3,3.3,4.3,6.3/rA:29SFFFFFFOOCCCCCCC3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s8s10;s9s10;s10;s2s3s4s11;s5s6s7s11;s1s12;s16;s17;s1s18;s10;s12;s13;s13;s13;s8;s9;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000036969 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H10F6O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.1612191999999 0 1 AuxInfo=1/0/N:13,18,17,19,10,16,12,11,14,15,2,3,4,5,6,7,9,8,1/E:(9,10)(11,12,13,14,15,16)/CRV:2.3,3.3,4.3,6.3/rA:29SFFFFFFOOCCCCCCC3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s8s10;s9s10;s10;s2s3s4s11;s5s6s7s11;s1s12;s16;s17;s1s18;s10;s12;s13;s13;s13;s8;s9;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16577.inp" -scrdir="/scratch/" chk=000036969-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 000036969 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 32 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000261 0.000083 0.072488 0.022537 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.092663e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1820.1630678097 218 508 218 78 78 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.1612191999999 AuxInfo=1/0/N:13,18,17,19,10,16,12,11,14,15,2,3,4,5,6,7,9,8,1/E:(9,10)(11,12,13,14,15,16)/CRV:2.3,3.3,4.3,6.3/rA:29SFFFFFFOOCCCCCCC3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s8s10;s9s10;s10;s2s3s4s11;s5s6s7s11;s1s12;s16;s17;s1s18;s10;s12;s13;s13;s13;s8;s9;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.173052 0.000000 5.201226 2.259472 0.000000 6.897000 2.259931 2.260981 0.000000 6.699864 4.247089 2.851774 3.008266 0.000000 6.591943 4.899019 4.336927 4.234035 2.271298 0.000000 7.700327 4.262158 4.013070 2.787409 2.257889 2.252657 0.000000 5.937525 2.753450 3.712966 2.954042 3.632229 2.993261 2.632522 0.000000 3.960436 3.046203 4.354702 4.661216 5.283877 4.590011 5.055027 2.562232 0.000000 3.946367 3.165670 3.002263 3.874832 3.213594 2.789344 3.810141 2.498495 2.434670 0.000000 5.286338 2.454745 2.517194 2.478664 2.482043 2.454531 2.474466 1.443262 2.884966 1.582456 0.000000 2.882459 2.943186 3.493776 4.493999 4.619153 4.284098 5.046787 3.057613 1.495329 1.563105 2.607895 0.000000 3.821087 4.058690 2.983795 4.497632 3.061252 3.190828 4.487206 3.897549 3.818972 1.547354 2.657985 2.551657 0.000000 5.504050 1.418361 1.416672 1.400395 2.845293 3.799832 3.133249 2.434725 3.540289 2.644999 1.574811 3.145528 3.314293 0.000000 6.468824 3.791530 3.195219 2.834929 1.418970 1.414488 1.393048 2.376186 4.311650 2.588713 1.567219 3.986573 3.104997 2.559738 0.000000 1.808914 4.370286 4.677993 5.952175 5.678298 5.138717 6.314679 4.406557 2.449224 2.561780 3.958045 1.505930 2.988432 4.577429 5.146620 0.000000 2.643411 5.538938 5.876173 6.982552 6.402418 5.404218 6.881592 4.995956 3.074818 3.308809 4.745961 2.610017 3.740760 5.660565 5.743637 1.389444 0.000000 2.639258 6.732255 6.930276 8.260470 7.567195 6.654765 8.242861 6.424213 4.399793 4.584337 6.088527 3.834559 4.686618 6.898971 7.045739 2.371723 1.441985 0.000000 1.791633 6.708475 6.765149 8.360609 7.812933 7.286717 8.735891 6.948261 4.848740 4.936735 6.434571 4.027287 4.798887 6.962254 7.480652 2.553353 2.364558 1.386309 0.000000 4.410673 4.040134 4.039519 4.601094 3.628942 2.427059 3.885927 2.591810 2.588587 1.107405 2.127888 2.153049 2.165920 3.524743 2.758468 2.785700 3.046838 4.383366 5.032571 0.000000 2.855448 2.346119 2.929321 4.165245 4.735627 4.901301 5.325182 3.465252 2.131792 2.199955 2.868704 1.107710 2.864072 2.804741 4.317440 2.151456 3.471858 4.497634 4.368090 3.077385 0.000000 4.874814 4.659960 3.294760 4.571673 2.414694 2.639333 4.092572 4.162226 4.629967 2.204023 2.880045 3.523315 1.100519 3.634378 2.724985 4.009182 4.583734 5.517943 5.724571 2.545786 3.863706 0.000000 3.307963 4.892506 3.983804 5.562951 4.065260 3.840976 5.430335 4.648331 4.086842 2.170265 3.577359 2.778983 1.102364 4.324978 4.046386 2.617240 3.116909 3.839636 3.966989 2.447205 3.245445 1.777488 0.000000 3.700204 3.796952 2.375884 4.318587 3.270109 4.017327 4.912353 4.363731 4.202497 2.216471 3.028843 2.819632 1.101915 3.131577 3.601757 3.317233 4.333275 5.151038 4.971984 3.103964 2.692529 1.781092 1.786382 0.000000 5.337302 2.705486 4.031053 3.608615 4.410006 3.672436 3.640812 1.016552 1.634969 2.462210 1.983519 2.496570 3.990655 2.837740 3.222780 3.776841 4.342679 5.760394 6.293137 2.532470 2.986291 4.485084 4.575946 4.446267 0.000000 3.882945 3.431777 4.962716 5.317155 6.197263 5.577356 5.967166 3.413137 0.987762 3.318976 3.794171 2.061166 4.580572 4.215933 5.266966 2.645662 3.244322 4.386421 4.733275 3.510254 2.424354 5.477503 4.743852 4.844700 2.432962 0.000000 3.699263 5.722162 6.181355 6.980664 6.324288 4.977626 6.512232 4.643017 3.000683 3.333221 4.617664 2.928104 4.016976 5.757891 5.485956 2.180870 1.092887 2.241464 3.393670 2.738103 3.958754 4.697254 3.513481 4.796524 4.018545 3.306496 0.000000 3.693714 7.727237 7.938087 9.195546 8.357786 7.242482 8.957889 7.181661 5.221332 5.441201 6.932919 4.806192 5.544370 7.858747 7.789831 3.399266 2.240263 1.092376 2.181866 5.073276 5.542973 6.272270 4.639907 6.100535 6.521374 5.198722 2.654448 0.000000 2.507539 7.630633 7.601443 9.308459 8.729984 8.288084 9.763378 8.016856 5.896610 5.959904 7.458802 5.056472 5.682696 7.908186 8.484109 3.612631 3.421489 2.240063 1.088442 6.085459 5.290405 6.576536 4.807268 5.759748 7.362170 5.717169 4.409570 2.670169 0.000000 C10H10F6O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.1612191999999 AuxInfo=1/0/N:13,18,17,19,10,16,12,11,14,15,2,3,4,5,6,7,9,8,1/E:(9,10)(11,12,13,14,15,16)/CRV:2.3,3.3,4.3,6.3/rA:29SFFFFFFOOCCCCCCC3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s8s10;s9s10;s10;s2s3s4s11;s5s6s7s11;s1s12;s16;s17;s1s18;s10;s12;s13;s13;s13;s8;s9;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6330057 0.2028251 0.1892970 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= 9591 NPrTT= 49256 LenC2= 8426 LenP2D= 27314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.36D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 212 212 212 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1532.86006306534 -1532.77260459831 0.087458467025 -1533.28895913068 -0.516354532369 -1533.31874551383 -0.029786383147 -1533.33246081948 -0.013715305651 -1533.33389188225 -0.001431062771 -1533.33399133144 -0.000099449197 -1533.33402170193 -0.000030370487 -1533.33397845916 0.000043242770 -1533.33397773257 0.000000726591 -1533.33397907554 -0.000001342972 -1533.33397915551 -0.000000079965 -1533.33397923159 -0.000000076087 -1533.33397923511 -0.000000003519 -1533.33397923540 -0.000000000285 -1533.33397923541 -0.000000000006 -1533.33397924 16 1.527370388112e+03 -7.265012330922e+03 2.384144895765e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340464. IVT= 164588 IEndB= 164588 NGot= 4160749568 MDV= 3875660725 LenX= 3875660725 LenY= 3875612760 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= 23871 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 4160749056 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184718. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.21D-14 1.11D-09 XBig12= 2.31D+02 1.03D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.21D-14 1.11D-09 XBig12= 6.81D+01 2.16D+00. 87 vectors produced by pass 2 Test12= 1.21D-14 1.11D-09 XBig12= 4.70D-01 8.81D-02. 87 vectors produced by pass 3 Test12= 1.21D-14 1.11D-09 XBig12= 4.11D-04 1.63D-03. 75 vectors produced by pass 4 Test12= 1.21D-14 1.11D-09 XBig12= 8.51D-08 2.79D-05. 12 vectors produced by pass 5 Test12= 1.21D-14 1.11D-09 XBig12= 7.94D-12 3.17D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.11D-09 XBig12= 1.73D-15 5.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 438 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.887 6.705 112.259 11.106 -11.303 110.370 271.997 17.630 220.902 33.406 -46.499 211.874 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1503.300S Thu May 4 18:35:34 2017 -88.14361 -24.31986 -24.31944 -24.31666 -24.31577 -24.31505 -24.31152 -18.81465 -18.77896 -10.16660 -10.16536 -10.03643 -10.00756 -9.96299 -9.95857 -9.95453 -9.93684 -9.93645 -9.90552 -7.74521 -5.76699 -5.76218 -5.75708 -1.20839 -1.20208 -1.12961 -1.12841 -1.12445 -1.12382 -0.98521 -0.96057 -0.83274 -0.78043 -0.73252 -0.69802 -0.69000 -0.65945 -0.64090 -0.60588 -0.58250 -0.55341 -0.54000 -0.53839 -0.53264 -0.52591 -0.52080 -0.51318 -0.49668 -0.48036 -0.47541 -0.45472 -0.42660 -0.41503 -0.40862 -0.40350 -0.39876 -0.39713 -0.39082 -0.38545 -0.37912 -0.37863 -0.37184 -0.37037 -0.36517 -0.36287 -0.35843 -0.35756 -0.35358 -0.35244 -0.35086 -0.33835 -0.33077 -0.32284 -0.29748 -0.27679 -0.25453 -0.25261 -0.23378 -0.08301 -0.02857 -0.01922 -0.01333 0.00043 0.01697 0.02190 0.02914 0.03586 0.03692 0.05082 0.08346 0.08592 0.09796 0.10108 0.11171 0.11984 0.13092 0.13344 0.14045 0.14776 0.15322 0.16441 0.17526 0.19324 0.19928 0.20467 0.21977 0.22296 0.23900 0.25143 0.25649 0.25980 0.27332 0.27552 0.28649 0.30526 0.31154 0.32063 0.32383 0.34013 0.34240 0.35346 0.36045 0.36307 0.37552 0.38845 0.39231 0.41949 0.43065 0.44634 0.45567 0.46160 0.46999 0.48253 0.49923 0.50958 0.53885 0.55419 0.57468 0.57973 0.59266 0.61156 0.63169 0.65524 0.67077 0.69288 0.71951 0.73723 0.75542 0.77367 0.78307 0.80233 0.80854 0.81081 0.83057 0.84629 0.85161 0.87270 0.88310 0.89323 0.90888 0.93019 0.95375 0.95952 0.97890 0.98745 0.99636 1.00340 1.03812 1.05159 1.07922 1.08315 1.10035 1.10675 1.13021 1.14196 1.14402 1.16745 1.17149 1.18685 1.20323 1.21127 1.23924 1.26568 1.31879 1.33920 1.39547 1.43752 1.68353 1.77815 1.86172 1.86896 1.90112 1.93618 2.12862 2.19555 5.07850 5.08968 5.20466 7.42344 22.23095 22.34942 22.37125 22.44984 22.51418 22.57166 22.61570 22.64027 22.64169 22.70680 41.46146 41.56497 52.91883 52.92593 52.94591 52.96349 53.01986 53.06244 191.68527 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S F F F F F F O O C C C C C C C C C C H H H H H H H H H H 0.262515 -0.159157 -0.153802 -0.125826 -0.154947 -0.152643 -0.117930 -0.411920 -0.523591 -0.182233 0.023913 -0.105481 -0.740895 0.365928 0.365301 -0.137665 -0.291633 -0.126898 -0.504479 0.280859 0.268201 0.256703 0.248740 0.238614 0.398537 0.382084 0.275167 0.251679 0.270858 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S F F F F F F O O C C C C C C C C C C 0.262515 -0.159157 -0.153802 -0.125826 -0.154947 -0.152643 -0.117930 -0.013382 -0.141507 0.098626 0.023913 0.162720 0.003161 0.365928 0.365301 -0.137665 -0.016466 0.124781 -0.233621 0.00000 -2.90117789e+00 -4.80137023e-02 1.84316036e-01 1.66886865e+02 6.70506448e+00 1.12259093e+02 1.11064725e+01 -1.13027516e+01 1.10369646e+02 -3.9869 0.0009 0.0017 0.0020 6.4553 7.9247 34.2133 38.7913 56.6962 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.2060 38.7547 56.6516 63.0600 73.9864 96.4298 139.9373 150.5379 183.8563 189.6237 208.3818 222.3114 242.3119 267.5550 276.0293 292.7301 302.6348 302.9816 321.5784 325.2580 398.7348 411.0751 432.4175 460.1090 464.2863 485.9669 495.8920 509.8896 558.7431 577.9440 585.1653 612.3325 627.6180 663.3828 693.5197 706.5994 751.8729 773.3180 818.3011 845.0188 857.2948 884.2988 915.8924 918.6528 953.1475 980.3485 1005.9112 1031.5494 1033.9431 1050.9163 1062.4047 1080.4735 1081.6687 1103.5826 1132.4143 1134.1944 1165.0423 1170.9664 1220.1476 1239.5550 1293.6059 1312.4760 1323.0908 1350.6689 1379.5266 1414.7617 1467.5119 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