Gaussian 09 GINC-KIMIK2028 CBGUSER 000262097 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1586999999999 0 1 AuxInfo=1/0/N:10,8,9,18,17,16,15,5,13,11,6,14,12,7,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:32OO1O1CCC3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s4;s4;s1s6;s4;s4;s5;s7;s2s6;s11;s3s12s13;s11;s13;s15;s16s17;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19567.inp" -scrdir="/scratch/" chk=000262097.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000262097 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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 R30 R31 R32 R33 R34 1 1 2 3 4 4 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 15 15 16 16 17 17 18 5 7 12 14 5 6 8 9 10 19 7 12 11 20 21 22 23 24 25 26 27 28 13 15 14 14 16 17 29 18 30 18 31 32 1.5115 1.3609 1.2068 1.2053 1.5796 1.5194 1.5318 1.5276 1.5092 1.109 1.3633 1.4451 1.4615 1.0951 1.1017 1.0937 1.1029 1.0952 1.0934 1.0991 1.0991 1.0974 1.4141 1.3971 1.5712 1.5021 1.3979 1.4011 1.0921 1.4017 1.0953 1.396 1.0906 1.0906 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 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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 5 5 5 5 6 6 8 1 1 1 4 4 10 4 4 7 1 1 6 4 4 4 20 20 21 4 4 4 23 23 24 5 5 5 26 26 27 7 7 13 2 2 6 11 11 14 3 3 12 11 11 17 13 13 18 15 15 18 16 16 17 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 6 8 9 8 9 9 4 10 19 10 19 19 7 12 12 6 11 11 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 13 15 15 6 14 14 14 16 16 12 13 13 17 29 29 18 30 30 18 31 31 17 32 32 107.576 101.2661 109.6296 113.7596 110.8532 110.8209 110.2231 106.0225 104.8708 101.9984 117.8023 112.1881 112.1706 110.4057 126.1694 123.4237 114.7234 119.9515 125.325 112.2606 110.0708 112.1296 106.4713 108.3719 107.2565 109.8328 112.166 112.3161 106.4658 107.4261 108.3579 112.0127 111.0617 111.47 106.6053 107.6258 107.8238 116.4822 122.8649 120.6528 126.7306 118.9459 114.3235 121.8547 119.1428 119.0019 119.9494 121.5366 118.5138 119.5317 119.7315 120.7368 120.2076 119.2738 120.5185 120.193 119.6902 120.1168 120.2721 119.6291 120.0988 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 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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 7 7 7 5 5 6 6 6 8 8 8 9 9 9 5 5 8 8 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 8 8 8 1 1 1 4 4 4 19 19 19 4 4 12 12 4 4 7 7 1 1 6 6 7 7 15 15 7 7 13 13 2 2 6 6 11 11 16 16 11 11 14 14 11 11 29 29 13 13 30 30 15 15 31 31 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 4 10 19 6 11 1 10 19 1 10 19 1 10 19 7 12 7 12 7 12 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 11 1 11 2 14 2 14 13 15 13 15 14 16 14 16 17 29 17 29 3 13 3 13 3 12 3 12 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 32 -0.8137 124.5203 -118.3764 0.7529 -179.3777 0.5839 -116.3705 111.1143 -116.5721 126.4736 -6.0416 119.5103 2.5559 -129.9593 -0.1818 179.4304 116.0774 -64.3105 -121.1974 58.4147 56.0312 174.4383 -66.2521 -54.9353 63.4718 -177.2186 -178.0064 -59.5993 59.7102 -175.4602 -57.2767 65.0564 -62.1459 56.0376 178.3707 60.9441 179.1276 -58.5394 -62.7698 56.3086 176.5684 54.8021 173.8805 -65.8597 -172.6749 -53.5965 66.6633 -0.3565 179.7822 -179.9813 0.1573 -1.714 178.2377 177.8505 -2.1978 -178.9953 1.1344 0.8594 -179.011 0.4397 -179.8415 -179.6869 0.0319 179.8024 -0.1946 -0.0627 179.9403 3.3847 -176.78 -176.571 3.2643 177.3226 -2.51 -2.3966 177.7708 0.0364 -179.8992 179.7633 -0.1723 0.0253 -179.9863 -179.9777 0.0107 -0.0737 179.9665 179.861 -0.0988 0.0427 -179.9978 -179.9457 0.0138 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|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-06 192 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8546 LenP2D= 28648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.47D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00343 0.00410 0.00557 0.00648 0.01231 0.01482 0.01511 0.01560 0.01798 0.01981 0.02075 0.02093 0.02094 0.02103 0.02109 0.02117 0.02246 0.03696 0.04092 0.04260 0.04538 0.05417 0.05464 0.05498 0.05638 0.05681 0.05745 0.05891 0.07095 0.08645 0.10771 0.15144 0.15751 0.15976 0.15981 0.16000 0.16000 0.16000 0.16000 0.16005 0.16011 0.16042 0.16052 0.16108 0.16387 0.17825 0.18908 0.21991 0.22600 0.23661 0.24124 0.24619 0.24971 0.24982 0.25116 0.25358 0.26450 0.28739 0.29502 0.29648 0.30513 0.31427 0.32431 0.32835 0.33364 0.33498 0.33799 0.33929 0.34001 0.34202 0.34214 0.34270 0.34315 0.34422 0.34569 0.34740 0.34752 0.36147 0.37735 0.40447 0.41671 0.44440 0.45109 0.45684 0.45790 0.46601 0.50503 0.74460 1.00643 RFO step: Lambda=-9.91874988D-08. 1 2 0.00147444 0.00000099 0.00000288 0.00000281 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 R30 R31 R32 R33 R34 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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.90764 2.61770 2.40625 2.38275 2.97903 2.89869 2.92647 2.93701 2.87609 2.09400 2.61218 2.73754 2.75896 2.08879 2.08353 2.09117 2.08520 2.08814 2.08926 2.08245 2.08532 2.08859 2.70135 2.67275 2.95898 2.84358 2.67122 2.67036 2.06734 2.66971 2.06912 2.67539 2.06948 2.06910 1.84726 1.75334 1.92556 1.98446 1.97440 1.90231 1.91977 1.84277 1.88274 1.80587 2.07925 1.89858 1.93280 1.92001 2.23415 2.12355 1.99177 2.09832 2.19295 1.94300 1.91741 1.93080 1.88409 1.89204 1.89519 1.90496 1.95021 1.93928 1.88674 1.88759 1.89331 1.94831 1.92636 1.91485 1.89496 1.89242 1.88549 2.04367 2.14094 2.09856 2.17111 2.08967 2.02237 2.11102 2.08385 2.08832 2.09126 2.12156 2.07035 2.08942 2.08260 2.11116 2.10006 2.06341 2.11972 2.09975 2.09052 2.09291 2.09471 2.09431 2.09416 0.31836 2.55914 -1.67541 -0.16530 2.99409 -0.33532 -2.45320 1.59330 -2.42312 1.74219 -0.49450 1.69386 -0.42403 -2.66071 0.25335 -3.00045 2.30545 -0.94835 -1.83625 1.19314 0.97509 3.06117 -1.12987 -0.97331 1.11276 -3.07827 -3.10506 -1.01899 1.07316 -3.03796 -0.95218 1.16515 -1.09806 0.98772 3.10505 1.07588 -3.12152 -1.00419 -1.10934 0.99985 3.07563 0.98836 3.09755 -1.10986 -3.07405 -0.96486 1.11092 -0.06488 3.05779 -3.10262 0.02005 0.04716 -3.08416 3.06481 -0.06651 -3.14092 -0.00615 0.02066 -3.12775 -0.00792 3.13323 3.14032 -0.00172 -3.13686 0.00335 -0.00229 3.13791 0.07940 -3.05634 -3.07195 0.07549 3.10781 -0.03975 -0.03334 3.10229 0.00391 -3.13849 -3.13812 0.00266 0.00415 -3.13951 -3.13603 0.00349 -0.00209 3.13960 3.14034 -0.00116 -0.00198 3.13952 -3.14150 0.00000 -0.00007 -0.00002 -0.00009 -0.00004 -0.00003 -0.00006 0.00000 0.00001 -0.00003 0.00001 -0.00004 -0.00003 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00005 -0.00006 0.00000 -0.00003 0.00000 -0.00004 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 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0.00000 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00002 -0.00021 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00011 -0.00003 -0.00010 0.00014 -0.00001 0.00009 -0.00010 -0.00001 -0.00001 -0.00009 0.00007 0.00014 -0.00003 0.00006 -0.00007 -0.00010 0.00008 0.00002 0.00004 -0.00006 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00003 0.00006 -0.00001 -0.00011 0.00004 0.00001 0.00002 -0.00003 0.00003 0.00000 -0.00010 0.00004 0.00006 -0.00002 -0.00001 0.00003 0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00077 0.00059 0.00073 -0.00029 -0.00047 -0.00089 -0.00072 -0.00091 -0.00098 -0.00081 -0.00100 -0.00100 -0.00083 -0.00102 0.00075 0.00042 0.00071 0.00038 0.00092 0.00058 0.00012 0.00010 0.00010 0.00020 0.00018 0.00017 0.00004 0.00002 0.00001 0.00016 0.00020 0.00015 -0.00003 0.00001 -0.00004 0.00020 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-0.00234 -0.00240 -0.00234 0.00148 0.00086 0.00178 0.00116 0.00197 0.00134 -0.00034 -0.00046 -0.00045 -0.00049 -0.00061 -0.00060 -0.00062 -0.00074 -0.00073 -0.00021 -0.00029 -0.00024 -0.00069 -0.00078 -0.00072 -0.00018 -0.00026 -0.00021 -0.00084 -0.00087 -0.00082 -0.00099 -0.00102 -0.00097 -0.00105 -0.00108 -0.00104 -0.00043 -0.00059 0.00014 -0.00003 -0.00044 0.00109 -0.00112 0.00041 -0.00041 -0.00038 -0.00023 -0.00020 0.00006 -0.00001 0.00003 -0.00004 0.00005 0.00008 0.00009 0.00012 0.00014 0.00092 -0.00131 -0.00053 0.00110 0.00031 0.00117 0.00038 -0.00004 -0.00003 -0.00011 -0.00010 -0.00005 -0.00002 -0.00008 -0.00005 0.00007 0.00008 0.00007 0.00007 -0.00003 -0.00003 -0.00006 -0.00006 2.90739 2.61769 2.40619 2.38271 2.97873 2.89844 2.92639 2.93700 2.87596 2.09408 2.61214 2.73745 2.75890 2.08868 2.08349 2.09104 2.08517 2.08808 2.08917 2.08239 2.08525 2.08861 2.70134 2.67268 2.95858 2.84337 2.67121 2.67025 2.06732 2.66958 2.06912 2.67531 2.06946 2.06907 1.84712 1.75314 1.92573 1.98418 1.97491 1.90215 1.91973 1.84257 1.88294 1.80596 2.07920 1.89857 1.93280 1.91995 2.23424 2.12346 1.99155 2.09847 2.19301 1.94308 1.91726 1.93085 1.88403 1.89206 1.89525 1.90492 1.95017 1.93941 1.88671 1.88757 1.89330 1.94827 1.92637 1.91498 1.89495 1.89236 1.88546 2.04359 2.14098 2.09860 2.17111 2.08960 2.02241 2.11098 2.08379 2.08842 2.09116 2.12152 2.07048 2.08940 2.08261 2.11117 2.10007 2.06335 2.11976 2.09976 2.09054 2.09288 2.09474 2.09435 2.09410 0.32016 2.56086 -1.67355 -0.16619 2.99336 -0.33725 -2.45518 1.59138 -2.42560 1.73965 -0.49697 1.69151 -0.42642 -2.66305 0.25483 -2.99959 2.30723 -0.94719 -1.83428 1.19448 0.97475 3.06070 -1.13032 -0.97380 1.11215 -3.07888 -3.10568 -1.01973 1.07243 -3.03817 -0.95247 1.16492 -1.09876 0.98694 3.10433 1.07570 -3.12179 -1.00440 -1.11018 0.99898 3.07480 0.98737 3.09653 -1.11083 -3.07510 -0.96594 1.10988 -0.06531 3.05720 -3.10248 0.02002 0.04673 -3.08307 3.06369 -0.06610 -3.14133 -0.00653 0.02043 -3.12795 -0.00786 3.13322 3.14035 -0.00176 -3.13680 0.00343 -0.00221 3.13803 0.07954 -3.05542 -3.07326 0.07496 3.10891 -0.03943 -0.03217 3.10267 0.00387 -3.13852 -3.13823 0.00256 0.00410 -3.13953 -3.13611 0.00344 -0.00201 3.13968 3.14040 -0.00109 -0.00201 3.13948 -3.14156 -0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000015 0.007162 0.001475 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.847749e-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 R30 R31 R32 R33 R34 1 1 2 3 4 4 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 15 15 16 16 17 17 18 5 7 12 14 5 6 8 9 10 19 7 12 11 20 21 22 23 24 25 26 27 28 13 15 14 14 16 17 29 18 30 18 31 32 1.5387 1.3852 1.2733 1.2609 1.5764 1.5339 1.5486 1.5542 1.522 1.1081 1.3823 1.4486 1.46 1.1053 1.1026 1.1066 1.1034 1.105 1.1056 1.102 1.1035 1.1052 1.4295 1.4144 1.5658 1.5048 1.4136 1.4131 1.094 1.4127 1.0949 1.4158 1.0951 1.0949 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 5 5 5 5 6 6 8 1 1 1 4 4 10 4 4 7 1 1 6 4 4 4 20 20 21 4 4 4 23 23 24 5 5 5 26 26 27 7 7 13 2 2 6 11 11 14 3 3 12 11 11 17 13 13 18 15 15 18 16 16 17 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 6 8 9 8 9 9 4 10 19 10 19 19 7 12 12 6 11 11 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 13 15 15 6 14 14 14 16 16 12 13 13 17 29 29 18 30 30 18 31 31 17 32 32 105.8402 100.4591 110.3267 113.7011 113.1245 108.9942 109.995 105.5829 107.8733 103.4688 119.1325 108.7806 110.7411 110.0082 128.0076 121.6702 114.1199 120.2248 125.6466 111.3259 109.8594 110.6265 107.9502 108.4061 108.5863 109.1461 111.739 111.1127 108.1022 108.1508 108.4786 111.6301 110.3725 109.7128 108.5732 108.4278 108.0306 117.0934 122.6666 120.2388 124.3952 119.729 115.8732 120.9526 119.3958 119.6516 119.8205 121.5564 118.6222 119.7152 119.3244 120.9604 120.3246 118.2246 121.4508 120.3068 119.778 119.9151 120.0183 119.9954 119.9864 -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 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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 7 7 7 5 5 6 6 6 8 8 8 9 9 9 5 5 8 8 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 8 8 8 1 1 1 4 4 4 19 19 19 4 4 12 12 4 4 7 7 1 1 6 6 7 7 15 15 7 7 13 13 2 2 6 6 11 11 16 16 11 11 14 14 11 11 29 29 13 13 30 30 15 15 31 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 5 5 5 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 4 10 19 6 11 1 10 19 1 10 19 1 10 19 7 12 7 12 7 12 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 11 1 11 2 14 2 14 13 15 13 15 14 16 14 16 17 29 17 29 3 13 3 13 3 12 3 12 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 18.2409 146.6279 -95.9938 -9.4709 171.5487 -19.2125 -140.5582 91.2892 -138.8343 99.82 -28.3325 97.0508 -24.2949 -152.4474 14.5157 -171.9134 132.0924 -54.3367 -105.2093 68.3616 55.8687 175.3919 -64.7369 -55.7666 63.7566 -176.3722 -177.907 -58.3838 61.4874 -174.0625 -54.5559 66.7583 -62.9144 56.5922 177.9064 61.6434 -178.85 -57.5358 -63.5606 57.2873 176.2205 56.6288 177.4767 -63.5902 -176.1302 -55.2823 63.6509 -3.7174 175.1984 -177.7672 1.1486 2.7022 -176.7094 175.6009 -3.8108 -179.9615 -0.3524 1.1838 -179.2071 -0.4538 179.5208 179.9271 -0.0983 -179.7287 0.1919 -0.1315 179.7891 4.5491 -175.1155 -176.01 4.3254 178.0641 -2.2774 -1.9104 177.7481 0.2238 -179.8223 -179.8013 0.1526 0.2379 -179.8807 -179.6814 0.2 -0.1195 179.8859 179.9282 -0.0665 -0.1136 179.8811 -179.9948 -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|-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 0 0 0 228.1586999999999 AuxInfo=1/0/N:10,8,9,18,17,16,15,5,13,11,6,14,12,7,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:32OO1O1CCC3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s4;s4;s1s6;s4;s4;s5;s7;s2s6;s11;s3s12s13;s11;s13;s15;s16s17;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.666740 0.000000 5.422581 2.757726 0.000000 2.469397 3.074648 5.023858 0.000000 1.511520 4.514448 6.003617 1.579617 0.000000 2.294007 2.372874 3.637686 1.519388 2.396144 0.000000 1.360881 3.597616 4.063470 2.368869 2.319266 1.363294 0.000000 3.517726 3.346023 5.502383 1.531752 2.543053 2.512318 3.426527 0.000000 3.590324 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6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13237 0.85925 0.95098 0.90934 1.00228 1.15844 1.26336 0.19354 0.32804 0.43843 1.13243 0.85920 0.97432 0.84054 1.28880 1.14408 0.97369 0.36486 0.22183 0.32932 1.13247 0.85916 0.97966 0.83728 1.29137 1.16819 0.93644 0.34401 0.23474 0.31863 1.17432 0.81385 0.72598 0.51506 0.86858 0.84074 0.88677 0.00389 0.00335 -0.07034 1.17455 0.81383 0.75210 0.59747 0.66635 0.89593 0.95433 0.02987 0.06101 0.18465 1.17424 0.81377 0.73936 0.43953 0.89377 0.91322 0.84235 -0.10760 -0.02437 0.30574 1.17442 0.81353 0.77673 0.35367 0.92080 0.85101 0.77913 -0.11142 0.13494 0.17078 1.17422 0.81423 0.72524 0.71387 0.91539 0.92825 0.88296 0.21239 0.23105 0.16984 1.17420 0.81423 0.72352 0.71719 0.90994 0.94316 0.87790 0.19658 0.23618 0.15099 1.17419 0.81429 0.72826 0.67942 0.92269 0.91068 0.90492 0.20412 0.18659 0.16922 1.17428 0.81372 0.75427 0.43586 0.90304 0.93939 0.79571 -0.19979 -0.20300 0.19753 1.17446 0.81361 0.78040 0.36815 0.91241 0.89207 0.73248 0.18985 0.15025 0.16019 1.17431 0.81371 0.75084 0.48656 0.93029 0.90683 0.78984 -0.09620 -0.24684 0.20821 1.17455 0.81354 0.78820 0.43520 0.93080 0.88415 0.68131 0.26087 0.08986 0.16326 1.17434 0.81397 0.75298 0.54474 0.93472 0.94012 0.75681 0.08191 0.17247 0.22890 1.17437 0.81394 0.75547 0.56440 0.93189 0.95286 0.73547 0.08132 0.16166 0.21062 1.17440 0.81408 0.75747 0.52781 0.92857 0.94055 0.74627 0.01010 0.10547 0.22731 1.17439 0.81410 0.75614 0.52878 0.95184 0.91445 0.75371 0.15298 -0.03962 0.22593 0.51679 0.23427 0.51511 0.25989 0.50881 0.23271 0.51545 0.26579 0.50675 0.22445 0.51553 0.26922 0.51593 0.27372 0.51070 0.25977 0.51027 0.24947 0.51016 0.26875 0.51376 0.20688 0.51031 0.19994 0.51725 0.24074 0.51709 0.24003 -0.8359 -6.0178 0.9207 6.1449 -85.2088 -118.5156 -104.9318 -1.8013 -0.3089 3.1051 17.6766 -15.6302 -2.0464 -1.8013 -0.3089 3.1051 63.9035 -60.9442 8.3374 17.4176 -27.9916 5.7655 4.6266 7.9913 17.7406 -3.2467 -3318.9529 -1823.6095 -344.7748 4.7133 -19.8806 -22.1138 98.9310 -13.3675 69.5763 -870.4972 -707.6522 -345.5228 16.9294 10.0442 22.9855 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 0 0 0 228.1586999999999 AuxInfo=1/0/N:10,8,9,18,17,16,15,5,13,11,6,14,12,7,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:32OO1O1CCC3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s4;s4;s1s6;s4;s4;s5;s7;s2s6;s11;s3s12s13;s11;s13;s15;s16s17;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.729969 0.000000 5.512345 2.825665 0.000000 2.481088 3.116938 5.108423 0.000000 1.538655 4.535958 6.057511 1.576436 0.000000 2.322623 2.409144 3.704208 1.533919 2.390816 0.000000 1.385225 3.650544 4.128756 2.390534 2.334492 1.382306 0.000000 3.733004 3.251562 5.608634 1.548622 2.565046 2.572348 3.610269 0.000000 3.402247 3.432227 5.607913 1.554197 2.621142 2.514020 3.340968 2.541604 0.000000 2.474121 5.750003 7.389579 2.671631 1.521964 3.725380 3.575050 3.561970 2.999981 0.000000 2.467087 4.265667 3.701267 3.807841 3.732149 2.528753 1.459980 4.948587 4.624758 4.873493 0.000000 3.684032 1.273333 2.450567 2.681057 3.816479 1.448644 2.472257 3.262152 3.289503 5.125031 2.994199 0.000000 3.739713 3.793824 2.416620 4.427610 4.774702 2.920544 2.464964 5.379253 5.141538 6.022501 1.429494 2.640734 0.000000 4.252392 2.459806 1.260896 4.038605 4.857181 2.555402 2.868405 4.728122 4.650186 6.183749 2.553513 1.565824 1.504757 0.000000 2.920709 5.678926 4.880685 4.888893 4.417588 3.811653 2.522111 6.082520 5.676429 5.317493 1.414357 4.407725 2.465817 3.848821 0.000000 4.919043 4.975033 2.868345 5.836795 6.093696 4.334036 3.765884 6.773465 6.503289 7.290045 2.454633 3.936958 1.413551 2.523297 2.835615 0.000000 4.332643 6.518014 5.107695 6.191078 5.819530 4.973737 3.802624 7.340918 6.929542 6.722254 2.445125 5.278953 2.834725 4.339433 1.413096 2.449784 0.000000 5.158595 6.226229 4.280210 6.590199 6.533370 5.184962 4.287413 7.638749 7.285415 7.591429 2.828621 5.091931 2.451641 3.825026 2.453637 1.412750 1.415757 0.000000 2.095131 4.909170 6.371443 2.199502 1.108098 2.887654 2.822597 2.575648 3.509431 2.176874 4.105411 4.217987 5.120791 5.209108 4.726469 6.398786 6.090362 6.811815 0.000000 3.798409 3.609538 5.616370 2.205682 2.788987 2.816707 3.659950 1.105337 3.515600 3.973111 4.880288 3.474742 5.309189 4.751285 5.950701 6.642881 7.163501 7.462615 2.372874 0.000000 4.528359 2.615343 5.242756 2.184937 3.524398 2.854867 4.124796 1.102559 2.765077 4.513692 5.336187 3.043322 5.492540 4.562074 6.600763 6.855571 7.766132 7.877391 3.632049 1.785662 0.000000 4.271129 4.229961 6.690863 2.197765 2.851592 3.526287 4.436984 1.106597 2.803916 3.407021 5.845867 4.314274 6.397527 5.800718 6.883117 7.800632 8.200988 8.603011 2.821517 1.794089 1.793867 0.000000 4.233966 2.803231 5.192142 2.181297 3.558763 2.765390 3.852404 2.782903 1.103441 4.091647 4.990269 3.028188 5.207598 4.430268 6.183296 6.534395 7.329067 7.481783 4.340218 3.788003 2.549641 3.169614 0.000000 3.212121 3.934210 5.667420 2.215563 2.857251 2.753687 3.207232 3.517557 1.104999 3.025935 4.324220 3.564435 4.925997 4.664856 5.230046 6.200236 6.440563 6.859110 3.910485 4.385386 3.792899 3.816484 1.787823 0.000000 4.021139 4.341474 6.676747 2.208107 2.942845 3.488261 4.241198 2.780359 1.105591 2.856214 5.592872 4.322473 6.205663 5.730824 6.554074 7.574487 7.859029 8.306373 3.743965 3.813984 3.090761 2.586911 1.788852 1.793815 0.000000 2.760418 5.800387 7.389548 2.942807 2.183395 3.881126 3.724640 4.080840 2.742373 1.101987 4.931513 5.192677 6.036659 6.205414 5.361252 7.268044 6.719560 7.563239 3.102693 4.679085 4.873986 3.979492 3.829265 2.427665 2.610259 0.000000 2.689570 6.642141 8.037876 3.600074 2.168740 4.453154 4.006502 4.441886 4.070110 1.103505 5.136261 5.895538 6.421446 6.796171 5.302298 7.589426 6.674896 7.700455 2.491235 4.655754 5.457397 4.287549 5.162073 3.984055 3.951132 1.790743 0.000000 3.445341 6.039848 7.994191 2.965069 2.161643 4.298611 4.420959 3.421703 3.168220 1.105235 5.800006 5.616691 6.858926 6.841219 6.345989 8.180209 7.757208 8.573485 2.535862 3.902464 4.362786 2.929536 4.188543 3.466591 2.669362 1.790513 1.787256 0.000000 2.591188 6.269500 5.836546 4.913752 4.111356 4.133137 2.751967 6.139703 5.700813 4.781728 2.170897 5.013621 3.452524 4.722413 1.093987 3.929534 2.187286 3.450379 4.397256 6.014605 6.808889 6.803348 6.376717 5.221685 6.444858 4.863003 4.575850 5.843426 0.000000 5.866173 5.089198 2.525446 6.483955 6.929872 4.953116 4.622986 7.300261 7.085577 8.174419 3.437698 4.252553 2.158921 2.697708 3.930319 1.094930 3.451645 2.192928 7.225485 7.175919 7.230644 8.366399 6.958769 6.840544 8.180624 8.136820 8.549338 9.012339 5.024140 0.000000 4.995539 7.592863 6.181063 7.064029 6.518194 5.943450 4.692876 8.238370 7.790584 7.279203 3.436980 6.344598 3.929843 5.434533 2.175604 3.441141 1.095124 2.179475 6.755663 8.036952 8.734706 9.043120 8.265645 7.243258 8.665629 7.270983 7.084703 8.343037 2.519808 4.359066 0.000000 6.232465 7.145043 4.942906 7.676731 7.622799 6.254611 5.382256 8.704392 8.345568 8.661854 3.923540 6.067025 3.442592 4.699514 3.444286 2.177465 2.180075 1.094923 7.882134 8.505033 8.908851 9.681860 8.504031 7.894393 9.375387 8.614833 8.735807 9.655125 4.355318 2.531472 2.509148 0.000000 0.6889766 0.3490933 0.2455219 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8523 LenP2D= 28467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.51D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -804.251429826090 -804.301751785378 -0.050321959288 -804.102139848217 0.199611937161 -804.319810855045 -0.217671006827 -804.562072821402 -0.242261966358 -804.595717767181 -0.033644945779 -804.611795663160 -0.016077895978 -804.613863137022 -0.002067473863 -804.614133763304 -0.000270626282 -804.614186103910 -0.000052340606 -804.614193239294 -0.000007135384 -804.614194320948 -0.000001081654 -804.614366898168 -0.000172577220 -804.614367122419 -0.000000224250 -804.614366918343 0.000000204076 -804.614367250757 -0.000000332414 -804.614367280317 -0.000000029559 -804.614367281960 -0.000000001643 -804.614367282134 -0.000000000174 -804.614367282223 -0.000000000089 -804.614367282214 0.000000000010 -804.614367282 21 8.016946605014e+02 -4.484622199711e+03 1.574184803623e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.28876421e-01 -2.36757172e+00 3.62221959e-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 30 31 32 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006157303 -0.013388625 0.002962009 -0.047387559 0.078462182 -0.015297781 0.039997134 0.070323926 -0.011781674 -0.001011865 -0.007328711 0.004899735 -0.001192420 -0.002688659 0.004469989 -0.009630621 0.008804983 -0.001611000 0.017656837 0.000643118 0.000570142 0.000408369 0.012664185 0.003301422 -0.000869760 0.009036414 -0.008488519 -0.006423444 -0.007646450 -0.005454372 -0.012764001 0.003170825 -0.000388749 0.047318354 -0.072453551 0.014202715 -0.001291643 0.004252025 -0.000441654 -0.035193862 -0.063521529 0.010265594 -0.003913301 -0.011010471 0.002278001 0.009066054 0.007443614 -0.001684259 0.001927898 -0.011958328 0.002107663 0.012362361 0.004370924 -0.001448982 -0.004598669 0.002993675 -0.003572708 0.003259267 -0.003670481 0.005262343 -0.000250672 0.002004804 -0.001262012 -0.007694714 -0.003450289 0.000116461 0.000441571 0.000849829 0.001683507 0.001733626 -0.003352807 -0.004459808 -0.007457340 -0.002437959 0.001312605 0.001656329 0.002249073 -0.001772960 0.000216294 -0.002557237 0.003223599 -0.004689848 0.001208967 0.000532399 -0.001068208 -0.000735570 0.000225927 -0.001504771 0.000656738 -0.000008326 0.001669861 -0.002551679 0.000375473 0.003071442 -0.000382934 -0.000116780 0.078462182 0.017915152 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -804.629284347212 -804.629456134753 -0.000171787540 -804.629454306161 0.000001828591 -804.629456910550 -0.000002604389 -804.629518686819 -0.000061776269 -804.629517664509 0.000001022309 -804.629518981249 -0.000001316739 -804.629519136186 -0.000000154937 -804.629519278114 -0.000000141928 -804.629519287877 -0.000000009763 -804.629519288410 -0.000000000533 -804.629519288489 -0.000000000079 -804.629519288504 -0.000000000015 -804.629519288514 -0.000000000010 -804.629519289 14 8.007044400019e+02 -4.451181725202e+03 1.558072925809e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 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 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 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 V V V V -18.821061 -18.771643 -18.752261 -9.999862 -9.995012 -9.987258 -9.977971 -9.951652 -9.941563 -9.941318 -9.936453 -9.934413 -9.933287 -9.931611 -9.922264 -9.908189 -9.892362 -9.890972 -1.001963 -0.968509 -0.935766 -0.814949 -0.772123 -0.752653 -0.712844 -0.701244 -0.674277 -0.632245 -0.626913 -0.607613 -0.577481 -0.564904 -0.536199 -0.512873 -0.492111 -0.478009 -0.456459 -0.434556 -0.425931 -0.424858 -0.408463 -0.404764 -0.399110 -0.386023 -0.375498 -0.369829 -0.366192 -0.364615 -0.357959 -0.353401 -0.346003 -0.342629 -0.331464 -0.327815 -0.325875 -0.315929 -0.310115 -0.304730 -0.292991 -0.259162 -0.253133 -0.230565 -0.209050 -0.194457 -0.144101 -0.083196 -0.050337 -0.013437 0.023395 0.034001 0.064934 0.086946 0.093044 0.099831 0.105201 0.112650 0.113855 0.116409 0.126480 0.133528 0.136487 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22.505020 22.556070 22.560413 22.574571 22.596334 22.618757 22.636534 22.651825 22.673779 22.676781 22.712656 22.754738 22.786019 41.523625 41.547654 41.574270 29.115819 29.116592 29.116945 15.954231 15.952122 15.954232 15.958988 15.952176 15.958827 15.952272 15.955582 15.954112 15.955601 15.953995 15.950852 15.955823 15.955995 15.956161 2.452196 2.585413 2.712794 1.545620 1.600488 1.529548 1.659900 1.588443 1.560472 1.734913 1.414309 1.484671 1.565838 1.665189 1.565086 1.513361 1.286288 1.579172 1.366839 1.269503 1.527222 1.388412 1.162552 1.268819 1.140356 1.352734 2.047091 1.995020 1.237173 1.304003 1.597711 1.499386 1.227407 1.238229 1.516839 1.417397 1.564072 1.470727 1.464317 1.504698 1.630887 1.539121 1.300296 2.466469 1.775780 2.365136 1.977388 1.540909 1.664144 1.889886 2.163049 1.889449 1.242109 1.229542 1.305463 1.709024 1.404408 1.226495 1.524972 1.143690 1.289069 1.419146 1.260969 1.365098 1.400503 1.390988 1.384331 1.415088 1.896167 1.429153 1.155529 1.313983 1.334704 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57.397359 57.396844 57.389915 57.389647 105.844339 105.841699 105.839880 8.007044400019D+02 PT4033.200S Wed Mar 7 23:05:44 2018 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 30 31 32 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.236028 -0.129079 -0.101948 0.237796 -0.130100 0.009992 0.136424 -0.767440 -0.743906 -0.694368 0.389003 -0.173873 0.282460 -0.221737 -0.400948 -0.381994 -0.232039 -0.232699 0.248941 0.225002 0.258485 0.218768 0.268795 0.215254 0.210347 0.229530 0.240254 0.221092 0.279361 0.289757 0.242012 0.242885 0.00000 -9.98726 -9.97797 -9.95165 -9.94156 -9.94132 -9.93645 -9.93441 -9.93329 -9.93161 -9.92226 -9.90819 -9.89236 -9.89097 -1.00196 -0.96851 -0.93577 -0.81495 -0.77212 -0.75265 -0.71284 -0.70124 -0.67428 -0.63225 -0.62691 -0.60761 -0.57748 -0.56490 -0.53620 -0.51287 -0.49211 -0.47801 -0.45646 -0.43456 -0.42593 -0.42486 -0.40846 -0.40476 -0.39911 -0.38602 -0.37550 -0.36983 -0.36619 -0.36462 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197 198 199 200 201 202 203 204 205 206 207 208 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|V|V|V|V -18.82106 -18.77164 -18.75226 -9.99986 -9.99501 -9.98726 -9.97797 -9.95165 -9.94156 -9.94132 -9.93645 -9.93441 -9.93329 -9.93161 -9.92226 -9.90819 -9.89236 -9.89097 -1.00196 -0.96851 -0.93577 -0.81495 -0.77212 -0.75265 -0.71284 -0.70124 -0.67428 -0.63225 -0.62691 -0.60761 -0.57748 -0.56490 -0.53620 -0.51287 -0.49211 -0.47801 -0.45646 -0.43456 -0.42593 -0.42486 -0.40846 -0.40476 -0.39911 -0.38602 -0.37550 -0.36983 -0.36619 -0.36462 -0.35796 -0.35340 -0.34600 -0.34263 -0.33146 -0.32781 -0.32587 -0.31593 -0.31011 -0.30473 -0.29299 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2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13243 0.85921 0.95431 0.91852 0.99844 1.13940 1.26042 0.21839 0.32558 0.43890 1.13256 0.85911 0.97893 0.87035 1.27338 1.12377 0.95606 0.38222 0.25065 0.34616 1.13258 0.85908 0.98357 0.86385 1.28336 1.14400 0.92319 0.36166 0.25248 0.33145 1.17437 0.81387 0.72381 0.53758 0.85563 0.84080 0.87645 0.01296 0.00432 -0.05590 1.17458 0.81384 0.74998 0.60093 0.67782 0.88122 0.94413 0.02043 0.05235 0.17060 1.17429 0.81378 0.74046 0.45283 0.89209 0.90751 0.82543 -0.10019 -0.06462 0.30216 1.17446 0.81356 0.77412 0.38713 0.91511 0.84272 0.77360 -0.10804 0.13366 0.18121 1.17424 0.81428 0.72356 0.72073 0.89778 0.92599 0.88697 0.18730 0.22383 0.18418 1.17424 0.81424 0.72275 0.72580 0.91119 0.93804 0.85920 0.20718 0.24667 0.13941 1.17420 0.81433 0.72636 0.69475 0.90149 0.90452 0.92350 0.18656 0.18093 0.20364 1.17430 0.81374 0.75210 0.46896 0.89990 0.93619 0.78742 -0.19378 -0.22106 0.21561 1.17454 0.81366 0.77716 0.42111 0.89635 0.88116 0.71607 0.17606 0.13086 0.17865 1.17434 0.81375 0.74951 0.50478 0.92403 0.90049 0.78493 -0.10130 -0.28425 0.22760 1.17463 0.81359 0.78644 0.45436 0.91451 0.87606 0.66891 0.26467 0.07149 0.17953 1.17437 0.81399 0.75337 0.55667 0.92925 0.94030 0.74499 0.08408 0.16502 0.23176 1.17440 0.81395 0.75632 0.57376 0.92394 0.95858 0.72247 0.08296 0.16257 0.21101 1.17443 0.81411 0.75769 0.53960 0.92175 0.94088 0.73401 0.00988 0.09906 0.23567 1.17442 0.81413 0.75624 0.54018 0.94767 0.91089 0.74354 0.14843 -0.04385 0.23837 0.51668 0.24547 0.51057 0.27453 0.50594 0.22731 0.51064 0.28384 0.50749 0.23323 0.51127 0.26879 0.51134 0.27353 0.50937 0.25100 0.50816 0.25538 0.50680 0.27163 0.51237 0.20871 0.50948 0.19724 0.51485 0.24530 0.51455 0.24367 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 30 31 32 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.245570 -0.173187 -0.135215 0.216102 -0.085877 0.056250 0.112482 -0.738859 -0.738727 -0.710263 0.366600 -0.165614 0.306123 -0.204193 -0.393814 -0.379965 -0.227094 -0.230020 0.237849 0.214894 0.266751 0.205527 0.259276 0.219938 0.215135 0.239629 0.236454 0.221568 0.278918 0.293276 0.239844 0.241782 0.00000 -3.10255356e-01 -2.58160526e+00 1.32026952e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7886 -6.5618 0.3356 6.6175 -83.7432 -120.7797 -104.9857 -2.3265 -1.1331 0.1744 19.4264 -17.6102 -1.8162 -2.3265 -1.1331 0.1744 59.1922 -75.9666 1.1008 14.7858 -33.3032 0.1037 1.2049 8.7856 3.2863 0.6565 -3425.8041 -1928.3419 -297.3957 -20.1424 -15.0412 -55.4771 6.4103 -1.7792 4.7295 -903.7673 -729.7334 -344.6878 -2.9129 -2.7262 17.7996 0 -804.6295193 5.582E-9 2.743E-5 14.443025,-13.0927205,-1.3503045,-1.7296707,-0.8423953,0.1296992 C01 [X(C15H14O3)] -0.3102554 -2.5816053 0.132027 @ -0.000069085 0.000056097 -0.000000218 0.000053160 -0.000078216 -0.000015055 -0.000031592 -0.000022396 -0.000021360 0.000080551 0.000035858 0.000027021 0.000081534 -0.000034288 -0.000014150 -0.000050591 -0.000059657 -0.000016225 0.000022220 0.000023857 -0.000009118 -0.000036617 -0.000009776 0.000007406 -0.000028459 -0.000034881 -0.000007744 0.000011547 0.000013126 0.000017649 0.000009413 -0.000016304 -0.000006935 -0.000018199 0.000066519 0.000038406 -0.000019809 0.000071331 -0.000013094 -0.000006806 -0.000048292 -0.000004439 0.000023281 0.000011798 0.000007569 0.000025497 -0.000051035 -0.000004424 -0.000020367 0.000016927 -0.000002435 -0.000025760 0.000024018 -0.000004481 -0.000013856 0.000012289 0.000018385 -0.000010384 0.000008520 -0.000017280 0.000008406 -0.000010814 -0.000004453 0.000026330 0.000010345 0.000003509 -0.000003238 -0.000011492 0.000003990 -0.000008095 0.000005188 0.000009052 0.000015664 -0.000003578 -0.000005243 -0.000011842 0.000006343 0.000014268 0.000008381 0.000014429 0.000004275 -0.000003190 -0.000012867 0.000013203 0.000002937 0.000005131 0.000000068 -0.000006620 0.000005547 -0.000013474 0.000001706 0.000008427 -0.000000176 -0.000006117 -0.000002154 -0.000004495 228.1586999999999 AuxInfo=1/0/N:10,8,9,18,17,16,15,5,13,11,6,14,12,7,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:32OO1O1CCC3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s4;s4;s1s6;s4;s4;s5;s7;s2s6;s11;s3s12s13;s11;s13;s15;s16s17;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000262097 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:10,8,9,18,17,16,15,5,13,11,6,14,12,7,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:32OO1O1CCC3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s4;s4;s1s6;s4;s4;s5;s7;s2s6;s11;s3s12s13;s11;s13;s15;s16s17;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20346.inp" -scrdir="/scratch/" chk=000262097-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000262097 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.000100 0.000029 0.017055 0.004380 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.520981e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1287.7748418634 208 488 208 64 64 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 32 32 32 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 0 0 0 228.1586999999999 AuxInfo=1/0/N:10,8,9,18,17,16,15,5,13,11,6,14,12,7,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:32OO1O1CCC3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s4;s4;s1s6;s4;s4;s5;s7;s2s6;s11;s3s12s13;s11;s13;s15;s16s17;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.729969 0.000000 5.512345 2.825665 0.000000 2.481088 3.116938 5.108423 0.000000 1.538656 4.535958 6.057512 1.576436 0.000000 2.322623 2.409144 3.704209 1.533919 2.390816 0.000000 1.385226 3.650543 4.128756 2.390534 2.334493 1.382306 0.000000 3.733005 3.251562 5.608635 1.548621 2.565046 2.572348 3.610269 0.000000 3.402247 3.432228 5.607913 1.554197 2.621142 2.514020 3.340967 2.541604 0.000000 2.474122 5.750003 7.389580 2.671631 1.521964 3.725380 3.575051 3.561969 2.999980 0.000000 2.467087 4.265666 3.701267 3.807840 3.732149 2.528753 1.459980 4.948586 4.624757 4.873493 0.000000 3.684033 1.273332 2.450568 2.681057 3.816479 1.448645 2.472257 3.262152 3.289503 5.125031 2.994199 0.000000 3.739713 3.793825 2.416621 4.427610 4.774702 2.920544 2.464964 5.379253 5.141538 6.022502 1.429494 2.640735 0.000000 4.252392 2.459805 1.260897 4.038604 4.857181 2.555402 2.868405 4.728121 4.650185 6.183749 2.553513 1.565824 1.504757 0.000000 2.920708 5.678926 4.880686 4.888893 4.417588 3.811653 2.522111 6.082520 5.676429 5.317493 1.414357 4.407726 2.465816 3.848820 0.000000 4.919043 4.975032 2.868345 5.836795 6.093696 4.334037 3.765884 6.773465 6.503289 7.290045 2.454633 3.936958 1.413551 2.523298 2.835615 0.000000 4.332642 6.518014 5.107695 6.191077 5.819530 4.973736 3.802623 7.340917 6.929542 6.722254 2.445125 5.278953 2.834724 4.339433 1.413095 2.449784 0.000000 5.158595 6.226229 4.280209 6.590199 6.533371 5.184962 4.287412 7.638749 7.285415 7.591429 2.828621 5.091931 2.451641 3.825026 2.453636 1.412750 1.415757 0.000000 2.095132 4.909170 6.371443 2.199502 1.108098 2.887654 2.822598 2.575649 3.509431 2.176874 4.105411 4.217987 5.120792 5.209108 4.726470 6.398786 6.090362 6.811815 0.000000 3.798409 3.609538 5.616371 2.205682 2.788987 2.816707 3.659951 1.105338 3.515601 3.973111 4.880288 3.474743 5.309190 4.751285 5.950702 6.642882 7.163501 7.462616 2.372875 0.000000 4.528360 2.615343 5.242756 2.184937 3.524398 2.854867 4.124796 1.102559 2.765078 4.513692 5.336187 3.043321 5.492540 4.562074 6.600763 6.855571 7.766132 7.877391 3.632049 1.785663 0.000000 4.271130 4.229961 6.690864 2.197766 2.851593 3.526287 4.436985 1.106598 2.803917 3.407021 5.845867 4.314274 6.397527 5.800718 6.883117 7.800632 8.200988 8.603011 2.821517 1.794089 1.793867 0.000000 4.233966 2.803231 5.192143 2.181297 3.558762 2.765390 3.852404 2.782902 1.103441 4.091647 4.990268 3.028188 5.207598 4.430267 6.183295 6.534395 7.329067 7.481783 4.340217 3.788004 2.549641 3.169615 0.000000 3.212121 3.934210 5.667420 2.215563 2.857251 2.753687 3.207231 3.517556 1.104999 3.025935 4.324219 3.564434 4.925997 4.664855 5.230046 6.200235 6.440563 6.859110 3.910485 4.385386 3.792899 3.816484 1.787822 0.000000 4.021139 4.341474 6.676747 2.208107 2.942845 3.488260 4.241198 2.780358 1.105590 2.856213 5.592872 4.322473 6.205663 5.730823 6.554074 7.574487 7.859029 8.306372 3.743965 3.813984 3.090761 2.586911 1.788851 1.793815 0.000000 2.760418 5.800387 7.389548 2.942807 2.183394 3.881126 3.724640 4.080839 2.742372 1.101987 4.931513 5.192677 6.036659 6.205414 5.361252 7.268044 6.719560 7.563239 3.102693 4.679085 4.873986 3.979491 3.829264 2.427665 2.610259 0.000000 2.689570 6.642141 8.037877 3.600074 2.168740 4.453154 4.006502 4.441886 4.070109 1.103505 5.136261 5.895538 6.421446 6.796171 5.302299 7.589426 6.674896 7.700455 2.491235 4.655754 5.457397 4.287549 5.162072 3.984055 3.951132 1.790743 0.000000 3.445341 6.039848 7.994192 2.965069 2.161643 4.298611 4.420959 3.421702 3.168219 1.105235 5.800006 5.616691 6.858927 6.841218 6.345989 8.180209 7.757208 8.573485 2.535862 3.902463 4.362786 2.929535 4.188542 3.466591 2.669362 1.790513 1.787256 0.000000 2.591187 6.269500 5.836546 4.913751 4.111356 4.133136 2.751966 6.139703 5.700813 4.781728 2.170897 5.013621 3.452524 4.722413 1.093988 3.929534 2.187286 3.450379 4.397256 6.014605 6.808889 6.803348 6.376716 5.221684 6.444857 4.863003 4.575850 5.843426 0.000000 5.866173 5.089198 2.525446 6.483955 6.929872 4.953116 4.622986 7.300261 7.085577 8.174419 3.437697 4.252553 2.158921 2.697708 3.930319 1.094930 3.451645 2.192928 7.225485 7.175920 7.230644 8.366400 6.958769 6.840544 8.180624 8.136820 8.549338 9.012339 5.024140 0.000000 4.995539 7.592863 6.181063 7.064028 6.518194 5.943450 4.692876 8.238370 7.790584 7.279203 3.436981 6.344598 3.929842 5.434533 2.175604 3.441142 1.095124 2.179475 6.755663 8.036952 8.734706 9.043119 8.265645 7.243258 8.665629 7.270983 7.084703 8.343037 2.519808 4.359067 0.000000 6.232465 7.145043 4.942907 7.676731 7.622799 6.254611 5.382256 8.704392 8.345568 8.661854 3.923540 6.067025 3.442592 4.699515 3.444285 2.177465 2.180075 1.094923 7.882134 8.505034 8.908851 9.681861 8.504031 7.894393 9.375387 8.614833 8.735807 9.655125 4.355318 2.531472 2.509149 0.000000 C15H14O3 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 0 0 0 228.1586999999999 AuxInfo=1/0/N:10,8,9,18,17,16,15,5,13,11,6,14,12,7,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:32OO1O1CCC3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s4;s4;s1s6;s4;s4;s5;s7;s2s6;s11;s3s12s13;s11;s13;s15;s16s17;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6889766 0.3490933 0.2455219 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= 9316 NPrTT= 48006 LenC2= 8523 LenP2D= 28467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.51D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -804.267737958911 -804.285003635845 -0.017265676934 -804.042482397284 0.242521238561 -804.270633106414 -0.228150709129 -804.574274003279 -0.303640896866 -804.602317638270 -0.028043634991 -804.626337070061 -0.024019431791 -804.628891516663 -0.002554446602 -804.629306275194 -0.000414758530 -804.629436892027 -0.000130616833 -804.629450891243 -0.000013999216 -804.629453485218 -0.000002593976 -804.629511163769 -0.000057678551 -804.629510825639 0.000000338130 -804.629511217634 -0.000000391995 -804.629511628286 -0.000000410652 -804.629511687129 -0.000000058842 -804.629511691076 -0.000000003947 -804.629511691561 -0.000000000486 -804.629511691627 -0.000000000065 -804.629511691627 0.000000000000 -804.629511691650 -0.000000000023 -804.629511692 22 8.007044828869e+02 -4.451181815813e+03 1.558072979371e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811775. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.31D-15 1.01D-09 XBig12= 9.22D+02 1.63D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.31D-15 1.01D-09 XBig12= 4.59D+02 3.20D+00. 96 vectors produced by pass 2 Test12= 9.31D-15 1.01D-09 XBig12= 1.34D+00 7.89D-02. 96 vectors produced by pass 3 Test12= 9.31D-15 1.01D-09 XBig12= 6.31D-04 1.69D-03. 68 vectors produced by pass 4 Test12= 9.31D-15 1.01D-09 XBig12= 1.02D-07 2.09D-05. 12 vectors produced by pass 5 Test12= 9.31D-15 1.01D-09 XBig12= 9.61D-12 1.87D-07. 2 vectors produced by pass 6 Test12= 9.31D-15 1.01D-09 XBig12= 2.55D-15 4.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.12D-14 Solved reduced A of dimension 466 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.979 14.627 202.240 -2.332 2.113 91.568 418.258 68.500 574.807 -5.595 13.893 145.982 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2347S Wed Mar 7 23:15:37 2018 -18.82106 -18.77164 -18.75226 -9.99986 -9.99501 -9.98726 -9.97797 -9.95165 -9.94156 -9.94132 -9.93645 -9.93441 -9.93329 -9.93161 -9.92226 -9.90819 -9.89236 -9.89097 -1.00196 -0.96851 -0.93577 -0.81495 -0.77212 -0.75265 -0.71284 -0.70124 -0.67428 -0.63224 -0.62691 -0.60761 -0.57748 -0.56490 -0.53620 -0.51287 -0.49211 -0.47801 -0.45646 -0.43456 -0.42593 -0.42486 -0.40846 -0.40476 -0.39911 -0.38602 -0.37550 -0.36983 -0.36619 -0.36462 -0.35796 -0.35340 -0.34600 -0.34263 -0.33146 -0.32781 -0.32587 -0.31593 -0.31011 -0.30473 -0.29299 -0.25916 -0.25313 -0.23056 -0.20905 -0.19446 -0.14410 -0.08320 -0.05034 -0.01344 0.02340 0.03400 0.06494 0.08695 0.09304 0.09983 0.10520 0.11265 0.11385 0.11641 0.12648 0.13353 0.13649 0.13957 0.14352 0.15288 0.16009 0.16616 0.17564 0.17887 0.18236 0.18506 0.19193 0.20196 0.20466 0.21241 0.22054 0.22850 0.23866 0.24377 0.24967 0.26158 0.26670 0.26951 0.28176 0.28233 0.29103 0.29768 0.30522 0.31464 0.31556 0.32184 0.32812 0.33724 0.34542 0.35293 0.35539 0.36082 0.36732 0.37298 0.38411 0.39937 0.40321 0.40557 0.40848 0.41348 0.42887 0.43408 0.44217 0.44727 0.45349 0.46868 0.48573 0.49588 0.50661 0.51259 0.51934 0.53699 0.54229 0.55634 0.57710 0.58511 0.59435 0.60510 0.61233 0.65246 0.67482 0.67559 0.69413 0.72157 0.74954 0.77610 0.80841 0.82092 0.83508 0.83564 0.84634 0.86444 0.88692 0.89965 0.91154 0.93650 0.95765 0.96821 0.97870 0.99170 1.00979 1.02857 1.05363 1.06170 1.07803 1.08272 1.10579 1.10749 1.12560 1.13554 1.14401 1.15506 1.16013 1.17221 1.19136 1.20005 1.23497 1.23560 1.28173 1.30089 1.34678 1.41516 1.46387 1.66809 1.71737 1.81730 22.26654 22.45525 22.50502 22.55607 22.56041 22.57457 22.59634 22.61876 22.63653 22.65183 22.67378 22.67678 22.71266 22.75474 22.78602 41.52363 41.54765 41.57427 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 30 31 32 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.245581 -0.173191 -0.135216 0.216084 -0.085865 0.056265 0.112495 -0.738851 -0.738723 -0.710238 0.366628 -0.165603 0.306103 -0.204189 -0.393835 -0.379964 -0.227093 -0.230024 0.237842 0.214890 0.266745 0.205523 0.259275 0.219938 0.215131 0.239622 0.236451 0.221558 0.278918 0.293276 0.239844 0.241784 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 O O O C C C C C C C C C C C C C C C -0.245581 -0.173191 -0.135216 0.216084 0.151977 0.056265 0.112495 -0.051694 -0.044379 -0.012606 0.366628 -0.165603 0.306103 -0.204189 -0.114917 -0.086687 0.012751 0.011759 0.00000 3.36106810e-01 -2.57933682e+00 -1.11200456e-01 2.33979075e+02 1.46272895e+01 2.02239531e+02 -2.33203596e+00 2.11348844e+00 9.15684284e+01 -7.0784 -5.8353 -0.0009 -0.0008 0.0007 6.6491 42.0239 67.3237 76.1801 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 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|A|A|A|A|A|A|A|A|A 42.0083 67.3189 76.1613 130.9790 146.9892 161.8699 204.0574 208.4858 224.2733 240.3458 267.5576 277.0969 285.6728 302.4879 339.9071 358.2825 383.8652 386.9176 417.3646 434.9849 460.1972 464.3562 539.9824 569.5923 577.2020 634.4866 646.7969 681.5600 690.4065 729.1790 746.8162 786.1899 792.6782 861.9088 867.8450 878.3660 922.3185 939.3664 960.5687 961.8430 986.1398 997.8119 1009.3040 1027.1253 1036.1783 1049.9902 1069.2134 1122.2448 1136.1966 1173.6924 1176.6030 1191.5517 1210.7236 1221.5230 1275.1055 1292.7801 1319.4469 1343.9896 1377.6800 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