Gaussian 09 GINC-KIMIK2034 CBGUSER 000189152 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 284.1788999999998 0 1 AuxInfo=1/0/N:18,22,20,21,16,17,7,19,14,11,13,10,6,8,15,12,9,5,2,4,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:36OO1OOO1CCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s6;;s1s8;s2s7s8;s6;s3s8;s9;s12;s4s13s14;s11;s11;s14;s5s13;s16;s17;s20s21;s6;s7;s7;s16;s17;s18;s18;s18;s19;s20;s21;s3;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6976.inp" -scrdir="/scratch/" chk=000189152.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 000189152 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 16 16 16 16 16 12 12 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 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 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 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 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 R35 R36 R37 R38 1 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 11 11 12 13 13 14 14 16 16 17 17 18 18 18 19 20 20 21 21 22 6 9 10 12 34 15 36 19 7 11 23 10 24 25 9 10 12 13 16 17 14 15 19 15 18 20 26 21 27 28 29 30 31 22 32 22 33 35 1.4845 1.3558 1.2079 1.352 0.9977 1.3499 1.0108 1.2114 1.5183 1.5079 1.1157 1.5235 1.1114 1.1125 1.4112 1.4676 1.4184 1.4115 1.4027 1.4012 1.407 1.4149 1.4776 1.4147 1.4917 1.3971 1.0889 1.3979 1.0909 1.1003 1.1048 1.1002 1.1035 1.3994 1.0893 1.3982 1.0895 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 6 12 15 1 1 1 7 7 11 6 6 6 10 10 24 9 9 10 1 1 8 2 2 7 6 6 16 3 3 8 9 9 15 12 12 15 4 4 13 11 11 20 11 11 21 14 14 14 28 28 29 5 5 13 16 16 22 17 17 22 20 20 21 1 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 34 36 7 11 23 11 23 23 10 24 25 24 25 25 10 12 12 8 13 13 7 8 8 16 17 17 8 14 14 15 19 19 15 18 18 13 14 14 20 26 26 21 27 27 28 29 30 29 30 30 13 31 31 22 32 32 22 33 33 21 35 35 118.3373 113.2215 112.0051 111.1964 103.8213 103.7817 112.9018 111.9151 112.5436 112.2189 110.4337 111.3588 109.9015 108.2323 104.3881 121.1424 117.2675 121.552 122.8006 114.2751 122.9236 120.8021 125.4533 113.7148 119.1475 120.7321 120.118 114.9112 122.5593 122.5242 117.0196 120.935 122.0429 117.4578 121.6669 120.8753 115.6484 121.5912 122.7589 119.7381 120.4882 119.7737 119.859 119.73 120.4059 111.74 111.8206 111.8059 106.1875 108.7676 106.2014 123.5638 121.9162 114.52 120.1888 119.8491 119.9618 120.0966 119.8418 120.0615 119.9976 119.9719 120.0304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D92 9 9 9 6 6 34 34 36 36 1 1 1 11 11 11 23 23 23 1 1 7 7 23 23 6 6 24 24 25 25 10 10 12 12 9 9 12 12 9 9 10 10 1 1 8 8 6 6 17 17 6 6 16 16 3 3 8 8 9 9 19 19 9 9 15 15 12 12 18 18 12 12 12 15 15 15 11 11 26 26 11 11 27 27 16 16 32 32 17 17 33 33 1 1 1 1 1 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 6 6 6 9 9 12 12 15 15 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 10 10 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 19 19 19 19 15 15 15 15 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 7 11 23 8 13 8 14 13 14 10 24 25 10 24 25 10 24 25 16 17 16 17 16 17 2 8 2 8 2 8 1 13 1 13 2 7 2 7 3 14 3 14 15 19 15 19 20 26 20 26 21 27 21 27 15 18 15 18 4 14 4 14 5 31 5 31 4 13 4 13 28 29 30 28 29 30 22 32 22 32 22 33 22 33 21 35 21 35 20 35 20 35 39.491 161.1755 -80.9934 -11.0018 169.2985 -179.3492 -0.1602 -179.4479 0.1218 -52.6463 -175.6425 68.8627 -168.8767 68.127 -47.3677 62.9118 -60.0845 -175.5793 142.3144 -38.2497 -97.1457 82.2902 30.7377 -149.8264 -143.3493 38.5312 -20.0537 161.8268 93.368 -84.7516 -4.4576 175.2163 177.7527 -2.5734 171.6409 -10.342 -10.6647 167.3525 -178.8511 1.9596 3.3688 -175.8204 -178.936 0.4944 1.3647 -179.2049 179.0367 -0.9029 -0.4027 179.6577 -179.3901 1.4329 0.0403 -179.1367 -179.3223 0.6005 -0.1948 179.728 -179.8803 0.5555 0.696 -178.8682 178.387 -1.5849 -2.2117 177.8165 179.3466 -1.1146 -0.5768 178.9619 61.3576 -179.7642 -60.8237 -118.7222 0.1559 119.0965 0.422 -179.7782 -179.6379 0.1618 0.3042 -179.6549 179.4755 -0.4836 -0.0792 179.7807 -179.8787 -0.0188 -0.2856 179.8545 179.6734 -0.1864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 216 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 11119 LenP2D= 35773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.26D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00510 0.00720 0.00838 0.01041 0.01496 0.01514 0.01601 0.01624 0.01695 0.01836 0.01911 0.01949 0.01982 0.02005 0.02075 0.02092 0.02101 0.02106 0.02108 0.02114 0.02116 0.02122 0.02286 0.02349 0.02970 0.04244 0.04778 0.05117 0.05977 0.06841 0.06907 0.07056 0.08515 0.09043 0.10407 0.15384 0.15867 0.15988 0.15998 0.15999 0.16000 0.16000 0.16002 0.16017 0.16039 0.16153 0.16644 0.19091 0.21186 0.21995 0.22010 0.22692 0.23571 0.24560 0.24576 0.24796 0.24961 0.24999 0.25009 0.25277 0.25828 0.28627 0.29654 0.31160 0.31914 0.32049 0.32365 0.32406 0.32571 0.32816 0.33178 0.33538 0.33647 0.33708 0.34574 0.34757 0.34882 0.34895 0.34917 0.34970 0.35705 0.36763 0.39288 0.41388 0.41693 0.41961 0.42830 0.44746 0.45406 0.45799 0.45870 0.46225 0.47338 0.48245 0.48671 0.50322 0.52046 0.53687 0.54989 0.86393 0.99987 RFO step: Lambda=-4.04701400D-08. 1 2 3 0.00130255 0.00000117 0.00000000 0.00000104 0.00000018 0.00000018 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 R35 R36 R37 R38 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 A62 A63 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 D92 2.83281 2.63387 2.38797 2.62495 1.87399 2.62221 1.87296 2.38536 2.90078 2.86165 2.09719 2.90221 2.08419 2.09457 2.70577 2.81151 2.70537 2.70030 2.67530 2.67854 2.68284 2.70491 2.80685 2.68784 2.87395 2.67043 2.07362 2.66727 2.06978 2.09462 2.08788 2.09507 2.10184 2.67131 2.07020 2.67392 2.07043 2.07038 2.03988 1.94115 1.94207 1.88942 1.87295 1.86363 1.99082 1.91441 1.92746 1.94418 1.93466 1.90619 1.89467 1.90594 1.87678 2.09743 2.03220 2.15030 2.12535 2.00803 2.14969 2.09325 2.18726 2.00200 2.09115 2.10732 2.08382 2.04328 2.09455 2.14525 2.04514 2.07279 2.16500 2.06047 2.07451 2.14820 2.02869 2.12201 2.13234 2.10151 2.09131 2.09036 2.09782 2.08598 2.09906 1.95236 1.98315 1.95671 1.83287 1.89455 1.83574 2.21176 2.10030 1.97112 2.09497 2.09208 2.09610 2.09876 2.09106 2.09336 2.08939 2.09670 2.09706 0.87237 3.02864 -1.18770 -0.31479 2.84241 -3.09235 0.03494 -3.12006 0.00340 -1.01986 -3.13158 1.08687 -3.10331 1.06815 -0.99658 1.00751 -1.10421 3.11424 2.43290 -0.75438 -1.75754 1.33836 0.40783 -2.77945 -2.53809 0.64066 -0.40314 2.77561 1.63822 -1.46622 -0.11305 3.01165 3.11240 -0.04609 3.11105 -0.07001 -0.12029 2.98184 -3.11237 0.04397 0.11586 -3.01098 3.13701 -0.02783 0.01126 3.12961 3.08396 -0.05930 -0.01257 3.12736 -3.09383 0.07543 0.00227 -3.11166 -3.13358 0.00407 -0.00715 3.13050 -3.13090 0.02895 0.03529 -3.08805 3.09093 -0.05374 -0.07562 3.06289 3.12978 -0.03104 -0.00770 3.11467 1.04127 3.11295 -1.09168 -2.10447 -0.03279 2.04577 0.01160 -3.14002 -3.12833 0.00324 0.00902 -3.12977 3.12274 -0.01605 -0.00026 3.13326 -3.13180 0.00171 -0.01002 3.13965 3.12876 -0.00475 -0.00004 -0.00007 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00004 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 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-0.00007 0.00000 -0.00003 0.00004 0.00003 -0.00004 0.00003 -0.00004 2.83272 2.63363 2.38803 2.62499 1.87404 2.62227 1.87303 2.38538 2.90074 2.86165 2.09722 2.90219 2.08420 2.09456 2.70583 2.81130 2.70539 2.70036 2.67528 2.67853 2.68279 2.70491 2.80670 2.68788 2.87390 2.67042 2.07359 2.66723 2.06979 2.09460 2.08786 2.09502 2.10179 2.67127 2.07019 2.67391 2.07042 2.07037 2.04009 1.94118 1.94201 1.88950 1.87291 1.86359 1.99088 1.91431 1.92751 1.94415 1.93458 1.90636 1.89468 1.90596 1.87669 2.09736 2.03215 2.15041 2.12532 2.00805 2.14971 2.09308 2.18729 2.00215 2.09127 2.10722 2.08381 2.04325 2.09452 2.14532 2.04508 2.07282 2.16504 2.06040 2.07454 2.14824 2.02865 2.12198 2.13241 2.10151 2.09131 2.09037 2.09783 2.08601 2.09901 1.95227 1.98316 1.95679 1.83258 1.89456 1.83602 2.21173 2.10018 1.97127 2.09496 2.09209 2.09609 2.09874 2.09108 2.09335 2.08941 2.09670 2.09705 0.87193 3.02828 -1.18804 -0.31411 2.84284 -3.09293 0.03442 -3.12100 0.00249 -1.01955 -3.13120 1.08730 -3.10304 1.06849 -0.99620 1.00776 -1.10390 3.11460 2.43087 -0.75615 -1.75946 1.33670 0.40585 -2.78118 -2.53844 0.64042 -0.40361 2.77526 1.63766 -1.46666 -0.11373 3.01125 3.11178 -0.04643 3.11158 -0.06960 -0.11984 2.98216 -3.11235 0.04394 0.11597 -3.01093 3.13759 -0.02679 0.01159 3.13040 3.08412 -0.05908 -0.01265 3.12733 -3.09405 0.07521 0.00230 -3.11162 -3.13325 0.00435 -0.00677 3.13083 -3.13081 0.02901 0.03490 -3.08848 3.09191 -0.05274 -0.07415 3.06439 3.12935 -0.03143 -0.00807 3.11433 1.03896 3.11022 -1.09399 -2.10683 -0.03558 2.04340 0.01170 -3.13996 -3.12829 0.00324 0.00901 -3.12978 3.12273 -0.01606 -0.00033 3.13326 -3.13183 0.00175 -0.01000 3.13961 3.12879 -0.00479 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000009 0.007840 0.001303 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.426329e-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 R35 R36 R37 R38 1 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 11 11 12 13 13 14 14 16 16 17 17 18 18 18 19 20 20 21 21 22 6 9 10 12 34 15 36 19 7 11 23 10 24 25 9 10 12 13 16 17 14 15 19 15 18 20 26 21 27 28 29 30 31 22 32 22 33 35 1.4991 1.3938 1.2637 1.3891 0.9917 1.3876 0.9911 1.2623 1.535 1.5143 1.1098 1.5358 1.1029 1.1084 1.4318 1.4878 1.4316 1.4289 1.4157 1.4174 1.4197 1.4314 1.4853 1.4223 1.5208 1.4131 1.0973 1.4115 1.0953 1.1084 1.1049 1.1087 1.1122 1.4136 1.0955 1.415 1.0956 1.0956 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A62 A63 6 12 15 1 1 1 7 7 11 6 6 6 10 10 24 9 9 10 1 1 8 2 2 7 6 6 16 3 3 8 9 9 15 12 12 15 4 4 13 11 11 20 11 11 21 14 14 14 28 28 29 5 5 13 16 16 22 17 17 22 20 20 21 1 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 34 36 7 11 23 11 23 23 10 24 25 24 25 25 10 12 12 8 13 13 7 8 8 16 17 17 8 14 14 15 19 19 15 18 18 13 14 14 20 26 26 21 27 27 28 29 30 29 30 30 13 31 31 22 32 32 22 33 33 21 35 35 116.8766 111.2196 111.2721 108.2558 107.312 106.7784 114.0658 109.6879 110.4355 111.3932 110.848 109.2166 108.5568 109.2026 107.5315 120.174 116.4363 123.2033 121.7734 115.0518 123.1684 119.9346 125.3209 114.7063 119.8143 120.7405 119.3941 117.0715 120.0092 122.9139 117.1779 118.7621 124.0454 118.056 118.8607 123.0829 116.2355 121.5819 122.174 120.4076 119.8234 119.769 120.1961 119.5176 120.2672 111.862 113.6261 112.1112 105.0156 108.5498 105.18 126.7246 120.3381 112.937 120.0327 119.8671 120.0977 120.2502 119.8092 119.9405 119.7134 120.1322 120.1527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D91 9 9 9 6 6 34 34 36 36 1 1 1 11 11 11 23 23 23 1 1 7 7 23 23 6 6 24 24 25 25 10 10 12 12 9 9 12 12 9 9 10 10 1 1 8 8 6 6 17 17 6 6 16 16 3 3 8 8 9 9 19 19 9 9 15 15 12 12 18 18 12 12 12 15 15 15 11 11 26 26 11 11 27 27 16 16 32 32 17 17 33 1 1 1 1 1 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 6 6 6 9 9 12 12 15 15 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 10 10 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 19 19 19 19 15 15 15 15 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 7 11 23 8 13 8 14 13 14 10 24 25 10 24 25 10 24 25 16 17 16 17 16 17 2 8 2 8 2 8 1 13 1 13 2 7 2 7 3 14 3 14 15 19 15 19 20 26 20 26 21 27 21 27 15 18 15 18 4 14 4 14 5 31 5 31 4 13 4 13 28 29 30 28 29 30 22 32 22 32 22 33 22 33 21 35 21 35 20 35 20 49.983 173.528 -68.05 -18.036 162.8581 -177.1788 2.002 -178.7661 0.1947 -58.4336 -179.4264 62.2731 -177.8068 61.2004 -57.1001 57.7259 -63.2669 178.4327 139.395 -43.2226 -100.6998 76.6826 23.3667 -159.2509 -145.422 36.7069 -23.0984 159.0306 93.863 -84.008 -6.4772 172.5551 178.3272 -2.6405 178.2502 -4.0111 -6.8922 170.8466 -178.3257 2.5192 6.6385 -172.5165 179.7372 -1.5947 0.6454 179.3134 176.6976 -3.3978 -0.7202 179.1844 -177.2634 4.3218 0.1299 -178.2849 -179.5409 0.2334 -0.4098 179.3646 -179.3871 1.6588 2.022 -176.9321 177.0973 -3.0791 -4.3327 175.4909 179.3231 -1.7782 -0.441 178.4577 59.6602 178.3591 -62.5485 -120.5775 -1.8785 117.2139 0.6646 -179.9097 -179.2401 0.1857 0.5167 -179.3225 178.9196 -0.9196 -0.0147 179.5224 -179.4391 0.098 -0.5743 179.8886 179.2646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 284.1788999999998 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0.24087 0.22291 1.17435 0.81398 0.75225 0.54225 0.94283 0.82261 0.86561 0.12345 0.16009 0.17118 1.17413 0.81431 0.71724 0.74382 0.89046 0.92243 0.93913 0.13610 0.25349 0.22958 1.17450 0.81387 0.78857 0.46423 0.97026 0.87892 0.69156 0.18753 0.10664 0.16277 1.17439 0.81412 0.75564 0.51325 0.93233 0.81892 0.86997 0.10067 0.14035 0.10891 1.17438 0.81410 0.75564 0.51533 0.91709 0.82750 0.87670 -0.03558 0.21303 0.17520 1.17439 0.81414 0.75600 0.52383 0.93772 0.82034 0.86139 0.12114 0.15948 0.07225 0.51216 0.23310 0.50254 0.23806 0.50346 0.23689 0.51948 0.23993 0.51538 0.22929 0.50878 0.23273 0.51678 0.28781 0.50904 0.23524 0.51743 0.27388 0.51898 0.24885 0.51855 0.24832 0.47848 0.14622 0.51864 0.24695 0.47557 0.18713 2.0585 2.1612 -0.5002 3.0263 -78.9628 -160.0993 -122.2408 7.8163 -3.9186 5.2867 41.4715 -39.6650 -1.8065 7.8163 -3.9186 5.2867 144.7741 14.3621 -9.3606 -40.5667 19.6790 -9.2661 -9.4940 -0.0009 -12.5926 -17.5389 -5623.9988 -2930.1837 -335.4480 125.0449 -67.9793 91.6129 31.3134 27.7136 13.2407 -1542.4195 -1239.2107 -424.2365 79.3276 4.4288 -5.8011 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 0 0 0 0 284.1788999999998 AuxInfo=1/0/N:18,22,20,21,16,17,7,19,14,11,13,10,6,8,15,12,9,5,2,4,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:36OO1OOO1CCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s6;;s1s8;s2s7s8;s6;s3s8;s9;s12;s4s13s14;s11;s11;s14;s5s13;s16;s17;s20s21;s6;s7;s7;s16;s17;s18;s18;s18;s19;s20;s21;s3;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.178870 0.000000 4.871312 2.697903 0.000000 4.775147 6.575117 4.883000 0.000000 3.988639 7.374811 6.593592 2.729998 0.000000 1.499060 3.640332 5.101573 6.095950 5.444182 0.000000 2.458693 2.427415 4.402330 6.477890 6.327627 1.535026 0.000000 2.468693 2.446276 2.406050 4.253766 4.960239 2.856093 2.546012 0.000000 1.393782 3.711978 3.693321 3.688574 3.700752 2.465540 2.855195 1.431832 0.000000 2.918639 1.263661 2.882110 5.733907 6.225360 2.536688 1.535784 1.487784 2.530829 0.000000 2.427215 4.917793 6.584716 7.188840 6.026025 1.514320 2.558376 4.316298 3.723272 3.907320 0.000000 3.733805 3.009946 1.389065 3.723325 5.217632 4.271105 3.894991 1.431619 2.434104 2.568229 5.737243 0.000000 2.381417 4.952368 4.241698 2.393819 2.458003 3.733038 4.268670 2.516097 1.428937 3.860810 4.798823 2.852827 0.000000 4.234475 4.425708 2.432619 2.452715 4.465801 5.131876 5.033163 2.504769 2.842461 3.875462 6.518585 1.419696 2.498023 0.000000 3.684524 5.200189 3.713385 1.387614 3.047597 4.890721 5.152384 2.867093 2.441137 4.348999 6.102292 2.436817 1.431379 1.422342 0.000000 3.650295 5.656245 7.511848 8.319569 7.091527 2.535585 3.493108 5.370778 4.886780 4.814728 1.415710 6.770024 5.956855 7.609378 7.239531 0.000000 2.863591 5.710570 7.261988 7.379376 5.945137 2.548834 3.296829 4.948241 4.183651 4.660766 1.417423 6.329088 5.060638 6.976991 6.411304 2.446041 0.000000 5.754996 5.374997 2.851424 2.980647 5.509611 6.606619 6.394150 3.874856 4.362469 5.095255 8.019917 2.532347 3.907254 1.520827 2.587949 9.084501 8.484310 0.000000 2.734331 6.216385 5.724830 2.876712 1.262281 4.193739 5.075349 3.849687 2.508097 5.032318 4.862321 4.336580 1.485319 3.878866 2.575959 5.968427 4.894479 5.162929 0.000000 4.800518 6.929644 8.868154 9.458831 7.959576 3.837398 4.698918 6.692206 6.121587 6.115524 2.454863 8.106988 7.104994 8.908037 8.447964 1.413130 2.826742 10.402367 6.924114 0.000000 4.227839 6.976204 8.656924 8.636804 6.948284 3.843466 4.556264 6.356079 5.571892 5.995647 2.452302 7.740406 6.366049 8.370536 7.744435 2.822216 1.411458 9.879057 6.014396 2.446072 0.000000 5.035021 7.510508 9.379028 9.602807 7.898433 4.350506 5.137367 7.114138 6.410739 6.620249 2.837222 8.533544 7.283226 9.246356 8.672011 2.448420 2.450844 10.761686 6.946523 1.413596 1.414976 0.000000 2.106961 3.723991 5.062633 6.206929 5.689386 1.109784 2.176181 3.019175 2.772571 2.763592 2.167565 4.308035 3.961000 5.172896 5.010280 2.652282 3.439869 6.586462 4.472128 4.056205 4.606459 4.855847 0.000000 3.430703 2.554041 4.971438 7.512777 7.368337 2.185806 1.102906 3.442729 3.894309 2.157113 2.842251 4.700370 5.319275 5.940688 6.168359 3.376020 3.715358 7.231773 6.108797 4.508015 4.770768 5.102584 2.545934 0.000000 2.711069 2.975716 4.816599 6.619446 6.370309 2.169070 1.108397 2.998088 3.159829 2.169552 2.787880 4.272612 4.452661 5.313054 5.353680 3.909791 3.026351 6.663842 5.165959 4.908612 4.241387 5.047337 3.089269 1.783656 0.000000 3.981899 5.468187 7.321280 8.449370 7.436555 2.739162 3.637416 5.356397 5.040101 4.752052 2.180253 6.685929 6.148799 7.582466 7.332165 1.097312 3.441333 8.999875 6.297721 2.177345 3.919473 3.441036 2.413918 3.368982 4.312953 0.000000 2.585893 5.568569 6.855462 6.708904 5.346497 2.754520 3.296260 4.570838 3.741153 4.469705 2.176812 5.862814 4.489259 6.403326 5.792202 3.436958 1.095280 7.883338 4.335965 3.921850 2.179510 3.444396 3.781309 3.955972 2.781078 4.344132 0.000000 6.238137 5.448972 2.840484 3.754342 6.219503 6.927974 6.711636 4.227209 4.867382 5.325582 8.395123 2.858377 4.553981 2.190194 3.327119 9.340007 9.015694 1.108424 5.829535 10.704105 10.418955 11.194369 6.742697 7.442204 7.130124 9.125548 8.519086 0.000000 6.292735 6.414701 3.948629 2.581684 5.293820 7.299500 7.237721 4.709059 4.933373 6.031799 8.650490 3.478980 4.173811 2.209170 2.746114 9.736655 9.037366 1.104856 5.205384 11.020249 10.403108 11.323833 7.286474 8.132884 7.467784 9.689802 8.391811 1.756098 0.000000 6.259090 5.419987 2.879098 3.717024 6.209265 7.057691 6.629702 4.240170 4.883411 5.292749 8.459890 2.881956 4.556895 2.193479 3.311114 9.582190 8.839708 1.108663 5.842010 10.881808 10.231672 11.176788 7.152239 7.439339 6.772755 9.548167 8.171562 1.799893 1.758220 0.000000 2.241660 6.222347 6.203715 3.973493 2.061246 3.599830 4.691798 4.048372 2.617042 4.975747 3.992343 4.849071 2.175070 4.670672 3.503888 5.050570 3.966064 6.059748 1.112246 5.909406 5.004619 5.892251 3.946384 5.660259 4.774197 5.471685 3.527836 6.672886 6.211619 6.712418 0.000000 5.750397 7.633509 9.640513 10.357097 8.857178 4.710785 5.541763 7.544262 7.033777 6.910209 3.445289 8.939970 8.023043 9.771543 9.345438 2.176906 3.922231 11.246365 7.841404 1.095501 3.440435 2.179804 4.744462 5.209681 5.846300 2.503500 5.017300 11.476318 11.877845 11.758480 6.827441 0.000000 4.888445 7.711815 9.296170 8.992475 7.187867 4.721660 5.328831 7.011431 6.170744 6.724005 3.443454 8.345418 6.833977 8.889482 8.193023 3.917790 2.174881 10.376573 6.370419 3.439257 1.095626 2.179460 5.567800 5.613079 4.833377 5.015010 2.508215 11.002685 10.846133 10.673764 5.391788 4.346678 0.000000 5.678551 3.641276 0.991675 4.856320 6.904687 6.030279 5.377969 3.254443 4.409641 3.866577 7.517030 1.977390 4.703584 2.477162 3.888090 8.462162 8.156469 2.319447 6.176855 9.822328 9.559317 10.316755 5.971563 5.961220 5.744813 8.264031 7.694861 2.179849 3.410782 2.195545 6.787288 10.598739 10.165500 0.000000 6.096629 8.554040 10.464443 10.590333 8.759970 5.446022 6.194518 8.201754 7.477760 7.692318 3.932818 9.619684 8.302546 10.315123 9.703587 3.441856 3.443420 11.832118 7.877069 2.180254 2.181717 1.095598 5.931185 6.106639 6.052061 4.346213 4.349779 12.279687 12.375139 12.240325 6.801620 2.512952 2.512134 11.402971 0.000000 5.607048 6.893676 4.869783 0.991127 3.674182 6.855750 7.105942 4.728821 4.414006 6.196305 8.030310 3.914229 3.246041 2.508697 1.976290 9.152938 8.264856 2.480913 3.864288 10.334365 9.550571 10.515675 6.921070 8.110825 7.264716 9.228176 7.583606 3.237494 1.789563 3.192251 4.955386 11.222328 9.913604 4.642019 11.518128 0.000000 0.4891479 0.1709131 0.1320103 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= 241 241 241 241 241 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 11026 LenP2D= 35338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.44D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 241 241 241 241 241 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1030.59804599111 -1030.06989834480 0.528147646312 -1030.58143097616 -0.511532631357 -1030.87543913754 -0.294008161388 -1030.96018020874 -0.084741071198 -1030.99047090416 -0.030290695415 -1030.99318476653 -0.002713862372 -1030.99356096506 -0.000376198534 -1030.99360465065 -0.000043685583 -1030.99361102521 -0.000006374563 -1030.99362167435 -0.000010649138 -1030.99362149656 0.000000177783 -1030.99362220491 -0.000000708342 -1030.99362236787 -0.000000162966 -1030.99362241478 -0.000000046904 -1030.99362241808 -0.000000003304 -1030.99362241813 -0.000000000052 -1030.99362241816 -0.000000000027 -1030.99362241820 -0.000000000037 -1030.99362242 19 1.027425929064e+03 -5.889004528595e+03 2.090622282831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.09878995e-01 8.50262585e-01 -1.96795028e-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 33 34 35 36 8 8 8 8 8 6 6 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 -0.015074577 -0.003537013 -0.001621335 0.020514125 0.082348560 0.000259834 0.025434365 0.026038113 -0.003755935 0.035574968 -0.020256684 -0.002008490 0.032204406 -0.071398360 -0.000526381 -0.002547989 -0.010065752 0.003747431 -0.009248297 0.008900998 -0.007628365 0.002121686 -0.000672843 0.002263468 0.010576443 -0.002958018 -0.001803404 -0.024783330 -0.063365377 0.001562267 0.003972555 0.007027840 0.011807079 -0.006063093 -0.017106498 0.001851729 -0.001201732 0.000706215 0.000465244 -0.007287032 -0.002958897 0.001199763 -0.008470040 0.013177397 -0.000865158 0.000312485 0.002683418 0.002502137 0.006276271 -0.001715733 -0.006634852 0.006765936 0.003619061 -0.000796536 -0.028738294 0.056870910 0.000840402 -0.009287671 0.003250314 0.005341663 0.000270575 -0.005207134 -0.008007513 -0.010851769 -0.003207530 -0.001655230 -0.004785000 0.004464041 -0.004630443 0.004307187 -0.003151069 0.002131060 0.000648364 -0.004358304 0.002506901 0.001544852 0.002852744 0.004337812 0.001869701 -0.001188087 -0.000685858 0.004040563 0.001967763 0.003032234 0.004430511 0.003265456 -0.000546729 0.003660433 0.001589856 -0.003995441 -0.007803208 0.001485609 0.001011376 -0.003567948 0.000911174 0.002417692 -0.000580031 -0.002626318 -0.003187695 -0.005089095 -0.001521833 0.000239611 -0.004054161 -0.001655984 -0.000787136 -0.015092159 -0.004208034 0.001618793 0.082348560 0.016036026 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1031.01450306899 -1031.01453986409 -0.000036795098 -1031.01453809263 0.000001771456 -1031.01454023693 -0.000002144299 -1031.01454025533 -0.000000018399 -1031.01454028236 -0.000000027032 -1031.01454028341 -0.000000001043 -1031.01454028341 -0.000000000005 -1031.01454028344 -0.000000000029 -1031.01454028345 -0.000000000011 -1031.01454028 10 1.026163028532e+03 -5.828041481325e+03 2.060780970221e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.819699 -18.817834 -18.815370 -18.749532 -18.742302 -10.005740 -10.005695 -10.000639 -9.993575 -9.985781 -9.969506 -9.945089 -9.944885 -9.934807 -9.928598 -9.928467 -9.918555 -9.917044 -9.916911 -9.916107 -9.915765 -9.914955 -1.006089 -1.002907 -0.996823 -0.945045 -0.931113 -0.806565 -0.791199 -0.749776 -0.739423 -0.715518 -0.685266 -0.684585 -0.666990 -0.615709 -0.606698 -0.592880 -0.560323 -0.548269 -0.541589 -0.524680 -0.510827 -0.497971 -0.477002 -0.465139 -0.447815 -0.442444 -0.429436 -0.420645 -0.416525 -0.407216 -0.399805 -0.390515 -0.387291 -0.385516 -0.381271 -0.376828 -0.364824 -0.361984 -0.359761 -0.348175 -0.341538 -0.340846 -0.332347 -0.322635 -0.319335 -0.314841 -0.313685 -0.305224 -0.298843 -0.261783 -0.236428 -0.234824 -0.221028 -0.214875 -0.195643 -0.181858 -0.096915 -0.085924 -0.051882 -0.047953 -0.031086 -0.013038 0.013022 0.034637 0.038140 0.072027 0.079657 0.084473 0.089368 0.092810 0.101384 0.107424 0.109649 0.120283 0.127575 0.133413 0.135672 0.143788 0.149046 0.154744 0.156043 0.161467 0.171229 0.184163 0.187094 0.196733 0.203745 0.206123 0.209095 0.224305 0.227155 0.232436 0.246382 0.253551 0.257246 0.263254 0.266433 0.270640 0.276706 0.285711 0.287238 0.289658 0.297472 0.309043 0.315619 0.324298 0.325880 0.331342 0.336376 0.341390 0.343591 0.350122 0.358602 0.361970 0.367179 0.373705 0.380795 0.388772 0.391085 0.396613 0.398414 0.405365 0.411965 0.416193 0.422394 0.423640 0.440532 0.443473 0.452466 0.467954 0.476643 0.481480 0.484707 0.490552 0.494421 0.511642 0.514758 0.528149 0.548248 0.561098 0.567622 0.576355 0.584267 0.599136 0.619083 0.625203 0.640254 0.641491 0.658538 0.666000 0.677288 0.705745 0.717168 0.720666 0.738576 0.738918 0.761508 0.768606 0.790138 0.800540 0.824150 0.837645 0.854728 0.860518 0.873211 0.882339 0.891073 0.905599 0.919515 0.928891 0.935985 0.937738 0.954804 0.985164 0.992977 1.012769 1.024351 1.028715 1.041084 1.062155 1.074508 1.092162 1.106654 1.109680 1.125668 1.144672 1.153781 1.163167 1.177935 1.182499 1.216374 1.233268 1.261870 1.269490 1.286159 1.330296 1.346735 1.391559 1.489245 1.647980 1.702595 1.717971 1.739649 1.839388 22.243106 22.353583 22.503088 22.515985 22.532647 22.546265 22.565126 22.586539 22.589068 22.604280 22.649143 22.654653 22.675304 22.696090 22.704741 22.767650 22.788127 41.479151 41.507806 41.545659 41.558970 41.572570 29.115873 29.115790 29.115316 29.116815 29.117316 15.955272 15.955714 15.954525 15.956039 15.958295 15.955524 15.956021 15.953837 15.952115 15.952211 15.954127 15.954729 15.953799 15.955861 15.955917 15.955915 15.954625 2.538453 2.583215 2.490414 2.639073 2.674015 1.644563 1.542389 1.586241 1.640323 1.730858 1.608725 1.605431 1.662559 1.770666 1.638144 1.742041 1.439710 1.779331 1.576854 1.563311 1.678421 1.602946 1.154497 1.580740 1.524709 1.539900 1.021712 1.385330 1.390554 1.329382 1.303059 1.359270 1.341620 1.265414 1.285067 1.447989 1.686432 1.862965 2.194724 2.137637 1.745990 2.152500 1.151574 1.765202 2.279427 1.668332 1.499608 1.554241 2.070161 2.039436 1.144887 1.253358 1.821120 1.813625 2.394635 2.363096 2.010150 1.990800 1.534525 1.383271 1.820185 1.554942 1.978967 1.775576 2.257380 1.333066 1.455139 1.476225 1.493855 1.610134 1.303139 1.625647 1.494276 1.159728 1.341381 1.327416 1.744475 1.405047 1.314777 1.619715 1.531508 1.465124 1.535517 2.364195 1.893595 1.821852 1.371136 1.428617 1.553234 1.708693 1.583301 1.461496 1.517007 1.603231 1.504603 1.343341 1.383782 1.737570 1.803796 1.602711 1.491107 1.448956 1.459342 1.683739 1.403853 2.082164 1.581606 1.810968 1.582997 1.836926 2.083433 1.986814 1.835561 1.776313 1.990030 2.217181 1.983732 2.134260 1.709246 1.737539 2.489318 2.098729 1.899906 1.808807 2.013937 1.868615 1.807677 2.367983 2.049747 2.097015 1.809481 1.850242 2.118833 1.705222 1.997686 1.933571 2.748621 2.378313 2.208617 2.417689 2.971221 2.598808 2.369919 2.134883 3.161631 2.264407 2.437812 2.140278 1.991954 2.470022 2.455531 2.612119 2.597892 2.607943 2.658555 2.482814 2.439338 2.462243 2.411341 2.575082 2.775620 2.463183 2.709104 2.756236 2.999566 2.587953 2.755563 2.850139 2.898264 2.876734 2.867225 2.792633 2.924286 2.881131 2.851967 2.867790 2.812993 2.560172 3.071403 2.907976 2.881365 2.794555 2.903482 2.972357 2.801491 2.740342 2.865346 2.971874 2.737848 2.824373 2.973802 2.896589 2.921814 2.987597 2.761301 2.731350 2.986780 2.914566 2.949364 5.061882 5.109386 5.112328 5.077859 5.434265 57.413532 57.407889 57.417091 57.408610 57.410756 57.406074 57.397944 57.408026 57.398815 57.403639 57.389149 57.384808 57.396771 57.393570 57.399184 57.382038 57.385924 105.846790 105.845325 105.844393 105.843272 105.841127 1.026163028532D+03 PT4852.500S 2017-10-24T18:14:47.000+02:00 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 33 34 35 36 O O O O O C C 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 -0.272026 -0.143320 -0.342657 -0.325816 -0.156701 -0.200118 -0.563292 0.057947 0.190037 0.091740 0.474217 0.003589 0.089587 0.076012 0.001769 -0.450536 -0.368610 -0.820700 -0.238857 -0.228552 -0.233386 -0.240664 0.254743 0.259398 0.259649 0.240598 0.255328 0.258496 0.195411 0.255715 0.208687 0.232177 0.233123 0.375304 0.234413 0.337296 0.00000 -10.00574 -10.00570 -10.00064 -9.99358 -9.98578 -9.96951 -9.94509 -9.94489 -9.93481 -9.92860 -9.92847 -9.91856 -9.91704 -9.91691 -9.91611 -9.91577 -9.91495 -1.00609 -1.00291 -0.99682 -0.94505 -0.93111 -0.80657 -0.79120 -0.74978 -0.73942 -0.71552 -0.68527 -0.68459 -0.66699 -0.61571 -0.60670 -0.59288 -0.56032 -0.54827 -0.54159 -0.52468 -0.51083 -0.49797 -0.47700 -0.46514 -0.44782 -0.44244 -0.42944 -0.42064 -0.41652 -0.40722 -0.39981 -0.39052 -0.38729 -0.38552 -0.38127 -0.37683 -0.36482 -0.36198 -0.35976 -0.34818 -0.34154 -0.34085 -0.33235 -0.32263 -0.31933 -0.31484 -0.31369 -0.30522 -0.29884 -0.26178 -0.23643 -0.23482 -0.22103 -0.21488 -0.19564 -0.18186 -0.09691 -0.08592 -0.05188 -0.04795 -0.03109 -0.01304 0.01302 0.03464 0.03814 0.07203 0.07966 0.08447 0.08937 0.09281 0.10138 0.10742 0.10965 0.12028 0.12757 0.13341 0.13567 0.14379 0.14905 0.15474 0.15604 0.16147 0.17123 0.18416 0.18709 0.19673 0.20375 0.20612 0.20909 0.22430 0.22716 0.23244 0.24638 0.25355 0.25725 0.26325 0.26643 0.27064 0.27671 0.28571 0.28724 0.28966 0.29747 0.30904 0.31562 0.32430 0.32588 0.33134 0.33638 0.34139 0.34359 0.35012 0.35860 0.36197 0.36718 0.37371 0.38079 0.38877 0.39109 0.39661 0.39841 0.40536 0.41197 0.41619 0.42239 0.42364 0.44053 0.44347 0.45247 0.46795 0.47664 0.48148 0.48471 0.49055 0.49442 0.51164 0.51476 0.52815 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13234 0.85930 0.94311 0.92900 0.98472 1.16255 1.27863 0.19180 0.34984 0.45117 1.13256 0.85911 0.97962 0.86423 1.33650 1.06231 0.96078 0.41737 0.21961 0.34901 1.13234 0.85935 0.95620 0.89515 1.06252 1.10073 1.28461 0.23929 0.31389 0.50448 1.13234 0.85934 0.95692 0.89491 1.01445 1.14513 1.28775 0.18870 0.35437 0.50158 1.13257 0.85911 0.98074 0.86189 1.30178 1.11698 0.93429 0.39059 0.26335 0.35055 1.17446 0.81389 0.74336 0.64812 0.83056 0.77281 0.94175 0.06298 0.03245 0.17399 1.17424 0.81406 0.72584 0.65614 0.88458 0.90401 0.90657 0.12973 0.16783 0.18421 1.17419 0.81391 0.73757 0.43961 0.89200 0.89650 0.87016 -0.07228 -0.13355 0.28687 1.17445 0.81365 0.76950 0.40044 0.78171 0.95924 0.78015 -0.05179 0.02832 0.18298 1.17459 0.81381 0.78467 0.33652 0.91026 0.86589 0.69521 0.09288 0.06424 0.16754 1.17436 0.81392 0.75477 0.40643 0.88838 0.82370 0.88469 -0.15515 0.07634 -0.15118 1.17446 0.81374 0.77001 0.41766 0.94286 0.79342 0.78375 0.05035 0.05119 0.17932 1.17422 0.81392 0.73962 0.47158 0.88241 0.90951 0.85771 -0.13971 -0.09509 0.25725 1.17420 0.81406 0.73271 0.38659 0.87637 0.89186 0.87485 -0.05263 -0.06767 0.28354 1.17448 0.81373 0.77272 0.39570 0.89705 0.83883 0.78028 0.05194 0.10772 0.18812 1.17439 0.81404 0.75123 0.56115 0.91505 0.81241 0.88583 0.08114 0.24297 0.20603 1.17438 0.81400 0.75202 0.55725 0.92991 0.80729 0.87640 0.10853 0.17882 0.17563 1.17416 0.81433 0.71500 0.76189 0.87824 0.92329 0.93362 0.14304 0.27222 0.22302 1.17458 0.81391 0.78671 0.48702 0.96461 0.86197 0.67297 0.19154 0.09633 0.17778 1.17442 0.81414 0.75564 0.52368 0.91977 0.80080 0.88297 0.07750 0.16674 0.10692 1.17442 0.81413 0.75566 0.52710 0.90872 0.80824 0.88640 -0.01848 0.21945 0.15247 1.17443 0.81416 0.75627 0.53618 0.93272 0.80004 0.86718 0.13168 0.17666 0.04651 0.51440 0.24449 0.50555 0.23123 0.50456 0.23829 0.51557 0.25015 0.51363 0.23402 0.50533 0.23680 0.51340 0.27268 0.50538 0.23731 0.51157 0.27400 0.51568 0.25438 0.51552 0.25481 0.48316 0.14245 0.51543 0.25239 0.48475 0.17267 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 33 34 35 36 O O O O O C C 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 -0.282449 -0.181111 -0.348568 -0.335501 -0.191852 -0.194366 -0.547210 0.095015 0.161343 0.094386 0.483729 0.023246 0.128577 0.086119 -0.020542 -0.444230 -0.374241 -0.838824 -0.227418 -0.222568 -0.228097 -0.235836 0.241110 0.263219 0.257146 0.234280 0.252351 0.257873 0.213919 0.257314 0.214423 0.229941 0.229670 0.374393 0.232178 0.342583 0.00000 7.77200403e-01 8.72733264e-01 7.23323490e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9754 2.2183 0.1839 2.9761 -75.0083 -165.4351 -122.3307 9.1689 -1.4123 6.0022 45.9164 -44.5104 -1.4060 9.1689 -1.4123 6.0022 152.6636 26.7992 0.5193 -45.2180 20.0021 5.9576 -15.1163 0.9793 -0.8747 -15.9263 -5768.2981 -3031.6795 -348.6329 163.3859 -41.8506 106.9520 70.8754 14.4202 37.7984 -1651.1547 -1291.6895 -438.7818 85.2727 15.9922 -6.6594 0 -1031.0145403 3.852E-9 1.747E-5 34.1377449,-33.0924056,-1.0453392,6.8168553,-1.0499966,4.4625182 C01 [X(C17H14O5)] 0.7772004 0.8727333 0.0723323 @ 0.000049833 0.000059141 0.000027872 -0.000011665 -0.000027331 0.000011406 -0.000003263 -0.000017236 -0.000010109 -0.000016971 -0.000010232 0.000014091 -0.000018407 0.000031193 0.000004501 0.000010900 -0.000065776 0.000000701 0.000017008 0.000040195 -0.000026304 -0.000022046 0.000034103 -0.000000433 -0.000059798 -0.000031539 -0.000011806 0.000008806 0.000007075 0.000013418 -0.000005784 0.000015642 -0.000000389 0.000009959 -0.000010537 0.000015938 -0.000009458 -0.000040100 0.000015943 0.000023438 0.000026766 0.000006878 -0.000004951 0.000000861 -0.000026092 -0.000000335 -0.000008646 0.000009561 0.000003505 0.000002144 0.000002886 -0.000006916 0.000000033 -0.000031936 0.000023852 -0.000011935 -0.000022674 -0.000000461 0.000001350 -0.000004564 0.000001417 0.000000886 -0.000004702 0.000002705 0.000000084 0.000003776 0.000005507 0.000006513 0.000004117 -0.000005186 -0.000003514 -0.000004417 -0.000008389 -0.000004150 0.000004680 -0.000000624 -0.000002284 -0.000004244 -0.000002320 0.000002764 -0.000003264 0.000003237 -0.000002229 -0.000002567 -0.000000804 0.000004273 0.000027579 -0.000003787 -0.000004630 0.000007214 0.000001118 -0.000004285 -0.000009054 -0.000000041 -0.000001847 -0.000001091 -0.000000561 0.000004391 -0.000000145 0.000009240 0.000004631 0.000009641 0.000001219 0.000002031 -0.000000604 0.000010022 0.000002196 -0.000015805 284.1788999999998 AuxInfo=1/0/N:18,22,20,21,16,17,7,19,14,11,13,10,6,8,15,12,9,5,2,4,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:36OO1OOO1CCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s6;;s1s8;s2s7s8;s6;s3s8;s9;s12;s4s13s14;s11;s11;s14;s5s13;s16;s17;s20s21;s6;s7;s7;s16;s17;s18;s18;s18;s19;s20;s21;s3;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000189152 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H14O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.1788999999998 0 1 AuxInfo=1/0/N:18,22,20,21,16,17,7,19,14,11,13,10,6,8,15,12,9,5,2,4,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:36OO1OOO1CCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s6;;s1s8;s2s7s8;s6;s3s8;s9;s12;s4s13s14;s11;s11;s14;s5s13;s16;s17;s20s21;s6;s7;s7;s16;s17;s18;s18;s18;s19;s20;s21;s3;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7770.inp" -scrdir="/scratch/" chk=000189152-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 000189152 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 16 16 16 16 16 12 12 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 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 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 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 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| 0.000089 0.000022 0.167835 0.024104 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.820266e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1710.0829479246 248 584 248 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 36 36 36 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 0 0 0 0 284.1788999999998 AuxInfo=1/0/N:18,22,20,21,16,17,7,19,14,11,13,10,6,8,15,12,9,5,2,4,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:36OO1OOO1CCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s6;;s1s8;s2s7s8;s6;s3s8;s9;s12;s4s13s14;s11;s11;s14;s5s13;s16;s17;s20s21;s6;s7;s7;s16;s17;s18;s18;s18;s19;s20;s21;s3;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.178870 0.000000 4.871311 2.697902 0.000000 4.775147 6.575116 4.883000 0.000000 3.988639 7.374811 6.593592 2.729998 0.000000 1.499060 3.640331 5.101573 6.095950 5.444182 0.000000 2.458693 2.427415 4.402330 6.477891 6.327627 1.535026 0.000000 2.468693 2.446276 2.406050 4.253765 4.960239 2.856094 2.546012 0.000000 1.393782 3.711977 3.693321 3.688574 3.700752 2.465540 2.855195 1.431832 0.000000 2.918638 1.263661 2.882110 5.733907 6.225360 2.536688 1.535784 1.487785 2.530829 0.000000 2.427215 4.917793 6.584715 7.188839 6.026025 1.514320 2.558376 4.316298 3.723272 3.907319 0.000000 3.733804 3.009945 1.389064 3.723325 5.217633 4.271105 3.894991 1.431619 2.434103 2.568229 5.737242 0.000000 2.381417 4.952368 4.241698 2.393818 2.458002 3.733039 4.268671 2.516097 1.428938 3.860810 4.798822 2.852828 0.000000 4.234475 4.425708 2.432619 2.452715 4.465801 5.131876 5.033163 2.504769 2.842461 3.875463 6.518585 1.419697 2.498023 0.000000 3.684524 5.200189 3.713385 1.387614 3.047597 4.890721 5.152384 2.867093 2.441137 4.348999 6.102292 2.436817 1.431379 1.422342 0.000000 3.650295 5.656245 7.511848 8.319569 7.091528 2.535585 3.493108 5.370779 4.886780 4.814728 1.415710 6.770024 5.956856 7.609378 7.239531 0.000000 2.863591 5.710571 7.261987 7.379376 5.945137 2.548834 3.296829 4.948241 4.183651 4.660766 1.417424 6.329088 5.060638 6.976991 6.411303 2.446041 0.000000 5.754997 5.374996 2.851424 2.980647 5.509612 6.606620 6.394150 3.874856 4.362469 5.095255 8.019917 2.532347 3.907255 1.520827 2.587949 9.084502 8.484311 0.000000 2.734331 6.216385 5.724830 2.876712 1.262281 4.193739 5.075349 3.849688 2.508097 5.032318 4.862321 4.336581 1.485319 3.878866 2.575959 5.968426 4.894479 5.162929 0.000000 4.800518 6.929644 8.868153 9.458830 7.959576 3.837398 4.698918 6.692206 6.121587 6.115523 2.454863 8.106987 7.104994 8.908036 8.447963 1.413129 2.826743 10.402367 6.924113 0.000000 4.227839 6.976204 8.656923 8.636804 6.948283 3.843466 4.556264 6.356079 5.571892 5.995646 2.452302 7.740406 6.366049 8.370535 7.744434 2.822215 1.411458 9.879057 6.014395 2.446072 0.000000 5.035021 7.510508 9.379027 9.602807 7.898433 4.350505 5.137367 7.114138 6.410739 6.620249 2.837222 8.533544 7.283226 9.246356 8.672011 2.448419 2.450844 10.761686 6.946522 1.413597 1.414976 0.000000 2.106960 3.723991 5.062633 6.206928 5.689385 1.109784 2.176181 3.019175 2.772571 2.763592 2.167565 4.308035 3.961001 5.172896 5.010279 2.652282 3.439870 6.586463 4.472128 4.056205 4.606458 4.855847 0.000000 3.430703 2.554041 4.971438 7.512777 7.368338 2.185806 1.102906 3.442729 3.894308 2.157112 2.842250 4.700370 5.319276 5.940688 6.168359 3.376021 3.715359 7.231773 6.108797 4.508015 4.770768 5.102584 2.545935 0.000000 2.711069 2.975716 4.816599 6.619446 6.370309 2.169070 1.108398 2.998089 3.159829 2.169551 2.787879 4.272613 4.452662 5.313054 5.353680 3.909790 3.026351 6.663842 5.165960 4.908612 4.241387 5.047336 3.089269 1.783656 0.000000 3.981899 5.468187 7.321280 8.449370 7.436556 2.739162 3.637417 5.356398 5.040102 4.752052 2.180253 6.685929 6.148799 7.582467 7.332165 1.097313 3.441333 8.999875 6.297721 2.177344 3.919473 3.441036 2.413918 3.368982 4.312953 0.000000 2.585893 5.568569 6.855461 6.708903 5.346496 2.754520 3.296261 4.570838 3.741153 4.469704 2.176812 5.862814 4.489258 6.403326 5.792201 3.436957 1.095280 7.883338 4.335964 3.921850 2.179510 3.444397 3.781309 3.955972 2.781078 4.344133 0.000000 6.238137 5.448972 2.840485 3.754342 6.219502 6.927975 6.711637 4.227209 4.867382 5.325582 8.395122 2.858377 4.553982 2.190194 3.327119 9.340007 9.015694 1.108424 5.829535 10.704105 10.418954 11.194368 6.742697 7.442204 7.130124 9.125548 8.519086 0.000000 6.292735 6.414701 3.948629 2.581684 5.293819 7.299500 7.237721 4.709059 4.933373 6.031800 8.650489 3.478980 4.173811 2.209170 2.746114 9.736655 9.037365 1.104856 5.205384 11.020248 10.403107 11.323832 7.286474 8.132884 7.467784 9.689803 8.391810 1.756098 0.000000 6.259090 5.419987 2.879098 3.717024 6.209265 7.057692 6.629702 4.240170 4.883411 5.292750 8.459890 2.881956 4.556895 2.193479 3.311114 9.582190 8.839708 1.108663 5.842010 10.881808 10.231671 11.176788 7.152239 7.439339 6.772755 9.548167 8.171562 1.799893 1.758220 0.000000 2.241660 6.222346 6.203715 3.973493 2.061247 3.599830 4.691798 4.048372 2.617042 4.975746 3.992342 4.849071 2.175069 4.670672 3.503888 5.050570 3.966063 6.059748 1.112246 5.909405 5.004618 5.892250 3.946383 5.660259 4.774196 5.471685 3.527835 6.672886 6.211620 6.712418 0.000000 5.750398 7.633510 9.640513 10.357097 8.857178 4.710785 5.541764 7.544262 7.033777 6.910209 3.445290 8.939970 8.023044 9.771543 9.345438 2.176906 3.922232 11.246366 7.841404 1.095502 3.440435 2.179805 4.744462 5.209682 5.846300 2.503501 5.017300 11.476318 11.877845 11.758480 6.827441 0.000000 4.888446 7.711816 9.296170 8.992475 7.187867 4.721660 5.328832 7.011431 6.170744 6.724005 3.443455 8.345418 6.833977 8.889482 8.193023 3.917790 2.174882 10.376574 6.370419 3.439257 1.095627 2.179460 5.567800 5.613079 4.833377 5.015010 2.508216 11.002685 10.846133 10.673764 5.391788 4.346678 0.000000 5.678551 3.641276 0.991675 4.856320 6.904688 6.030280 5.377970 3.254443 4.409642 3.866578 7.517030 1.977391 4.703585 2.477163 3.888090 8.462163 8.156469 2.319447 6.176855 9.822328 9.559317 10.316755 5.971564 5.961220 5.744814 8.264032 7.694861 2.179849 3.410782 2.195545 6.787288 10.598740 10.165501 0.000000 6.096629 8.554040 10.464443 10.590333 8.759970 5.446022 6.194518 8.201755 7.477760 7.692318 3.932818 9.619684 8.302546 10.315123 9.703587 3.441855 3.443420 11.832118 7.877069 2.180255 2.181717 1.095598 5.931185 6.106639 6.052060 4.346213 4.349779 12.279687 12.375139 12.240325 6.801620 2.512952 2.512134 11.402971 0.000000 5.607048 6.893675 4.869783 0.991127 3.674181 6.855751 7.105942 4.728821 4.414006 6.196305 8.030309 3.914230 3.246041 2.508697 1.976290 9.152938 8.264855 2.480913 3.864288 10.334364 9.550570 10.515675 6.921069 8.110825 7.264717 9.228177 7.583605 3.237494 1.789563 3.192251 4.955387 11.222329 9.913605 4.642019 11.518128 0.000000 C17H14O5 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 0 0 0 0 284.1788999999998 AuxInfo=1/0/N:18,22,20,21,16,17,7,19,14,11,13,10,6,8,15,12,9,5,2,4,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:36OO1OOO1CCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s6;;s1s8;s2s7s8;s6;s3s8;s9;s12;s4s13s14;s11;s11;s14;s5s13;s16;s17;s20s21;s6;s7;s7;s16;s17;s18;s18;s18;s19;s20;s21;s3;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4891479 0.1709131 0.1320103 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= 12880 NPrTT= 66934 LenC2= 11026 LenP2D= 35338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.44D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 240 240 241 241 241 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1030.62490573512 -1029.67901445567 0.945891279453 -1030.56460434913 -0.885589893469 -1030.97709803398 -0.412493684846 -1030.99182047637 -0.014722442390 -1031.01151866668 -0.019698190310 -1031.01391403094 -0.002395364262 -1031.01445137243 -0.000537341492 -1031.01451333047 -0.000061958037 -1031.01452377567 -0.000010445196 -1031.01454848648 -0.000024710812 -1031.01454841049 0.000000075988 -1031.01454891827 -0.000000507779 -1031.01454899893 -0.000000080663 -1031.01454907443 -0.000000075501 -1031.01454907873 -0.000000004294 -1031.01454907884 -0.000000000113 -1031.01454907885 -0.000000000010 -1031.01454907885 -0.000000000004 -1031.01454908 19 1.026162966143e+03 -5.828041331840e+03 2.060780868694e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484408925. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 7.18D+02 1.48D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 2.45D+02 1.89D+00. 108 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 9.51D-01 8.49D-02. 108 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 1.16D-03 2.94D-03. 92 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 1.89D-07 2.99D-05. 17 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 1.27D-11 4.13D-07. 2 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 5.05D-15 9.72D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 543 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.267 4.156 221.424 2.456 -11.440 120.011 476.070 1.364 534.872 7.692 -36.506 224.509 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3260S 2017-10-24T18:28:34.000+02:00 -18.81970 -18.81784 -18.81537 -18.74953 -18.74230 -10.00574 -10.00570 -10.00064 -9.99358 -9.98578 -9.96951 -9.94509 -9.94489 -9.93481 -9.92860 -9.92847 -9.91856 -9.91705 -9.91691 -9.91611 -9.91577 -9.91496 -1.00609 -1.00291 -0.99682 -0.94505 -0.93111 -0.80657 -0.79120 -0.74978 -0.73942 -0.71552 -0.68527 -0.68459 -0.66699 -0.61571 -0.60670 -0.59288 -0.56032 -0.54827 -0.54159 -0.52468 -0.51083 -0.49797 -0.47700 -0.46514 -0.44782 -0.44244 -0.42944 -0.42065 -0.41653 -0.40722 -0.39981 -0.39052 -0.38729 -0.38552 -0.38127 -0.37683 -0.36483 -0.36199 -0.35976 -0.34818 -0.34154 -0.34085 -0.33235 -0.32263 -0.31934 -0.31484 -0.31369 -0.30522 -0.29884 -0.26178 -0.23643 -0.23482 -0.22103 -0.21488 -0.19564 -0.18186 -0.09692 -0.08592 -0.05188 -0.04795 -0.03109 -0.01304 0.01302 0.03464 0.03814 0.07202 0.07966 0.08447 0.08937 0.09281 0.10138 0.10742 0.10965 0.12028 0.12757 0.13341 0.13567 0.14379 0.14904 0.15474 0.15604 0.16146 0.17123 0.18416 0.18709 0.19673 0.20374 0.20612 0.20909 0.22430 0.22715 0.23243 0.24637 0.25354 0.25723 0.26326 0.26643 0.27063 0.27671 0.28571 0.28724 0.28965 0.29747 0.30904 0.31562 0.32429 0.32587 0.33134 0.33637 0.34139 0.34359 0.35012 0.35859 0.36197 0.36717 0.37370 0.38079 0.38876 0.39108 0.39660 0.39841 0.40536 0.41197 0.41619 0.42239 0.42364 0.44053 0.44347 0.45246 0.46795 0.47664 0.48148 0.48470 0.49054 0.49442 0.51164 0.51475 0.52815 0.54825 0.56109 0.56762 0.57635 0.58426 0.59913 0.61908 0.62520 0.64025 0.64147 0.65851 0.66600 0.67728 0.70574 0.71717 0.72067 0.73858 0.73892 0.76151 0.76861 0.79013 0.80054 0.82415 0.83765 0.85473 0.86052 0.87321 0.88234 0.89107 0.90560 0.91952 0.92889 0.93599 0.93774 0.95480 0.98516 0.99296 1.01277 1.02434 1.02871 1.04108 1.06215 1.07451 1.09217 1.10665 1.10968 1.12566 1.14467 1.15376 1.16316 1.17794 1.18249 1.21636 1.23326 1.26186 1.26949 1.28616 1.33029 1.34674 1.39156 1.48924 1.64798 1.70259 1.71797 1.73965 1.83939 22.24310 22.35358 22.50309 22.51598 22.53265 22.54626 22.56512 22.58654 22.58907 22.60428 22.64914 22.65465 22.67530 22.69609 22.70474 22.76765 22.78812 41.47915 41.50780 41.54566 41.55897 41.57257 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 33 34 35 36 O O O O O C C 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 -0.282420 -0.181102 -0.348552 -0.335502 -0.191853 -0.194417 -0.547218 0.095043 0.161236 0.094385 0.483747 0.023178 0.128617 0.086166 -0.020524 -0.444229 -0.374252 -0.838844 -0.227393 -0.222552 -0.228080 -0.235845 0.241120 0.263221 0.257145 0.234269 0.252354 0.257883 0.213922 0.257321 0.214410 0.229937 0.229662 0.374395 0.232184 0.342586 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 20 21 22 O O O O O C C C C C C C C C C C C C C C C C -0.282420 -0.181102 0.025843 0.007085 -0.191853 0.046702 -0.026852 0.095043 0.161236 0.094385 0.483747 0.023178 0.128617 0.086166 -0.020524 -0.209961 -0.121898 -0.109718 -0.012982 0.007385 0.001582 -0.003660 0.00000 -7.85038867e-01 -8.63193279e-01 9.78795324e-02 2.92266677e+02 4.15580463e+00 2.21424093e+02 2.45558204e+00 -1.14395444e+01 1.20010971e+02 -7.3611 -3.2310 -0.0010 -0.0009 -0.0008 4.9668 24.9145 28.1579 47.7873 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 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|A|A|A|A|A|A|A|A|A|A|A|A 24.8923 28.0735 47.6938 56.7237 60.9663 68.4253 92.1752 125.8166 143.7328 172.0059 191.8874 214.2359 232.6093 264.0642 278.9802 304.6523 319.5568 340.2888 357.0452 368.7086 381.5544 388.4903 400.9664 427.2590 433.3323 469.0181 487.9268 512.1951 537.0705 564.0515 601.4490 615.4972 628.2116 633.5058 655.2391 693.9982 704.8527 740.7605 770.3778 787.9079 809.3200 850.3326 855.2342 879.0285 907.2058 925.6423 966.7867 979.4013 986.1525 989.5718 990.6665 999.2259 1026.1993 1033.1081 1048.6511 1071.4503 1084.3638 1097.0825 1130.3631 1165.6681 1174.5914 1183.0210 1188.2908 1219.0598 1222.4418 1250.7065 1280.3754 1304.8530 1318.7611 1342.3193 1351.2170 1375.6278 1388.1402 1400.0324 1416.5121 1418.4785 1427.8411 1444.0481 1449.7027 1473.8477 1485.4866 1486.5530 1567.8332 1580.1515 1594.0004 1596.4042 1616.7476 1623.3139 2951.6091 2956.7289 2979.5817 2997.8809 3029.5932 3052.4469 3086.7791 3118.5209 3130.3517 3142.1826 3153.6518 3167.5796 3538.8914 3542.2148 4.4285 4.6915 1.4276 5.3566 7.8507 7.7399 3.5258 2.2546 2.4381 5.5464 5.4388 6.2536 6.2708 4.9263 5.3269 2.4857 2.5207 4.7785 5.1304 5.3726 5.3746 1.5752 2.8197 5.0822 1.5519 5.5819 5.2817 3.8908 2.9999 6.6628 4.4972 6.0908 6.2665 6.5676 7.8648 5.9647 1.7497 4.0725 1.9268 4.1904 6.3167 4.3116 1.2576 4.6212 3.5756 1.4592 2.9444 1.3994 1.8493 2.3895 4.5166 1.3263 2.2308 1.4601 3.1698 3.7726 1.6364 4.4816 2.8648 1.4199 1.0546 1.5595 1.1134 1.9932 2.2773 1.4797 2.4049 2.0005 1.4839 2.6811 2.0820 3.9738 5.4805 2.8520 1.3368 2.0578 1.0946 2.1662 3.8590 1.0442 1.8646 1.3807 6.6607 7.7688 8.2397 6.1278 6.1214 6.8165 1.0849 1.0393 1.0826 1.0669 1.0998 1.0931 1.0967 1.0878 1.0864 1.0914 1.0960 1.1015 1.0649 1.0648 0.0016 0.0022 0.0019 0.0102 0.0172 0.0214 0.0176 0.0210 0.0297 0.0967 0.1180 0.1691 0.1999 0.2024 0.2443 0.1359 0.1517 0.3260 0.3853 0.4303 0.4610 0.1401 0.2671 0.5466 0.1717 0.7235 0.7409 0.6014 0.5098 1.2490 0.9585 1.3595 1.4571 1.5529 1.9895 1.6926 0.5122 1.3166 0.6738 1.5327 2.4377 1.8368 0.5420 2.1038 1.7339 0.7366 1.6214 0.7909 1.0596 1.3786 2.6117 0.7802 1.3841 0.9182 2.0538 2.5518 1.1337 3.1780 2.1567 1.1367 0.8572 1.2860 0.9263 1.7453 2.0051 1.3638 2.3228 2.0068 1.5205 2.8463 2.2396 4.4305 6.2221 3.2936 1.5804 2.4395 1.3148 2.6614 4.7784 1.3364 2.4243 1.7977 9.6466 11.4288 12.3350 9.2012 9.4273 10.5832 5.5688 5.3534 5.6629 5.6495 5.9473 6.0008 6.1570 6.2328 6.2725 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