Gaussian 09 GINC-KIMIK2034 CBGUSER 000186751 EM64L-G09RevD.01 13-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 196.16319999999996 0 1 AuxInfo=1/0/N:16,9,13,14,15,11,10,7,5,12,3,6,8,4,1,2/E:(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3/rA:36NNCC3CC3C3C3CC3C3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;;s4s6;s1s6;s3;s6;s8;s10;s2;s2;s11s12;s12;s3;s5;s5;s7;s1;s9;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4256.inp" -scrdir="/scratch/" chk=000186751.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 000186751 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 14 14 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 1 1 1 1 1 1 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 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 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 1 1 1 2 2 2 3 3 3 3 4 5 5 6 6 6 7 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 16 4 8 21 5 13 14 4 5 9 17 7 18 19 7 8 10 20 11 22 23 24 12 25 15 26 15 16 27 28 29 30 31 32 33 34 35 36 1.413 1.41 0.9997 1.4997 1.4934 1.4937 1.5004 1.5515 1.5324 1.1217 1.3867 1.1111 1.1109 1.4389 1.4362 1.4062 1.0692 1.4065 1.0994 1.0944 1.0959 1.3894 1.0862 1.3836 1.0847 1.4252 1.4965 1.102 1.1021 1.0995 1.0999 1.1014 1.1019 1.0883 1.0973 1.0988 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 4 4 8 5 5 13 4 4 4 5 5 9 1 1 3 2 2 2 3 3 18 7 7 8 4 4 6 1 1 6 3 3 3 22 22 23 6 6 12 8 8 15 10 10 15 2 2 2 27 27 28 2 2 2 30 30 31 11 11 12 12 12 12 34 34 35 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 8 21 21 13 14 14 5 9 17 9 17 17 3 7 7 3 18 19 18 19 19 8 10 10 6 20 20 6 11 11 22 23 24 23 24 24 12 25 25 15 26 26 15 16 16 27 28 29 28 29 29 30 31 32 31 32 32 12 33 33 34 35 36 35 36 36 108.3146 126.0931 125.543 110.7154 110.9524 110.1733 109.4681 109.8811 109.8551 111.3963 108.1179 108.0865 120.646 109.2529 130.1007 108.7896 113.1658 109.8309 109.8439 109.0464 106.0805 107.157 133.6019 119.2411 107.8591 127.0103 125.1295 107.4147 130.7045 121.8802 110.1249 111.6228 111.805 108.1158 107.5311 107.4675 118.8885 119.5921 121.5193 117.3745 121.0332 121.5924 120.9232 120.6875 118.3893 108.9608 108.8946 115.0498 106.8867 108.2202 108.527 114.9585 109.2191 108.7653 108.2406 108.2984 107.0775 121.6926 119.7169 118.5905 112.6226 111.2115 111.1769 107.064 107.0472 107.4447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 21 21 4 4 21 21 13 13 13 14 14 14 5 5 5 14 14 14 5 5 5 13 13 13 5 5 9 9 17 17 4 4 4 9 9 9 17 17 17 4 4 4 5 5 5 17 17 17 1 1 3 3 8 8 10 10 7 7 10 10 7 7 8 8 1 1 6 6 6 6 25 25 8 8 26 26 10 10 16 16 10 10 10 15 15 15 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 4 4 4 4 8 8 8 8 5 5 5 5 5 5 13 13 13 13 13 13 14 14 14 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 3 7 3 7 6 11 6 11 3 18 19 3 18 19 27 28 29 27 28 29 30 31 32 30 31 32 1 7 1 7 1 7 2 18 19 2 18 19 2 18 19 22 23 24 22 23 24 22 23 24 6 20 6 20 4 20 4 20 1 11 1 11 12 25 12 25 15 26 15 26 15 16 15 16 12 33 12 33 11 33 11 33 34 35 36 34 35 36 179.4126 -0.3777 1.8603 -177.9299 0.4197 -179.8721 177.9889 -2.3029 -151.6006 86.0151 -32.3171 85.7423 -36.642 -154.9743 178.1868 61.9406 -60.1111 -58.704 -174.9502 62.9981 64.2614 -57.6009 -174.1458 -58.7091 179.4285 62.8837 134.6253 -45.6336 -102.7393 77.0018 16.0491 -164.2098 -164.2486 -39.8773 75.9792 74.0229 -161.6058 -45.7494 -44.5991 79.7722 -164.3713 -176.4091 63.493 -56.9281 -54.9205 -175.0183 64.5606 63.7203 -56.3775 -176.7986 0.1805 179.8155 -179.5836 0.0514 0.0799 -179.5637 -179.9091 0.4472 -0.308 179.9525 179.6829 -0.0566 -179.9604 -0.0187 0.0516 179.9933 -179.6441 0.3754 0.0281 -179.9525 -0.0213 179.9517 -179.9618 0.0112 0.0037 -179.9707 179.9842 0.0097 -0.0072 179.9675 -179.9808 -0.006 0.2471 120.4281 -119.8879 -179.7793 -59.5982 60.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 216 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= 9316 NPrTT= 46756 LenC2= 8266 LenP2D= 26833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.22D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00189 0.00294 0.00393 0.00461 0.00560 0.00695 0.00822 0.01428 0.01530 0.01624 0.01752 0.01775 0.01933 0.01963 0.02043 0.02129 0.02139 0.02174 0.02577 0.03281 0.04041 0.04956 0.05136 0.05429 0.05553 0.05720 0.05801 0.06856 0.06933 0.07159 0.07188 0.07220 0.07301 0.09135 0.12895 0.13893 0.15299 0.15557 0.15759 0.15857 0.15961 0.15988 0.15999 0.16000 0.16007 0.16015 0.16028 0.16043 0.16089 0.16131 0.16192 0.16275 0.16774 0.17733 0.18991 0.19830 0.22449 0.23535 0.24073 0.24133 0.24234 0.24536 0.24804 0.25743 0.27188 0.28685 0.30416 0.31580 0.32420 0.32576 0.32808 0.33214 0.33351 0.33435 0.33462 0.33559 0.33665 0.33808 0.33816 0.33855 0.33972 0.34047 0.34196 0.34457 0.34508 0.35019 0.35159 0.35408 0.35803 0.36126 0.37597 0.37996 0.40914 0.41757 0.42424 0.43535 0.44088 0.46533 0.46622 0.48212 0.49601 RFO step: Lambda=-6.61815438D-09. 1 2 0.00077001 0.00000033 0.00000022 0.00000004 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 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 A64 A65 A66 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 2.66402 2.64731 1.92307 2.80037 2.79121 2.79074 2.86116 2.93112 2.93600 2.10141 2.64301 2.11627 2.09190 2.73809 2.71939 2.68449 2.05675 2.66649 2.08544 2.09071 2.08912 2.66701 2.07252 2.66241 2.07132 2.70659 2.87457 2.08836 2.08697 2.11685 2.11706 2.08554 2.08751 2.07340 2.08620 2.09184 2.09171 1.91848 2.17545 2.18894 1.96062 1.97673 1.94871 1.93241 1.95385 1.88139 1.92943 1.88478 1.87921 2.09757 1.88645 2.29910 1.97252 1.94619 1.88086 1.90375 1.88664 1.87003 1.86721 2.34058 2.07540 1.88444 2.19452 2.20423 1.86820 2.28551 2.12947 1.90427 1.95688 1.92624 1.89816 1.89471 1.88240 2.09451 2.09748 2.09120 2.05190 2.12442 2.10686 2.08476 2.11206 2.08636 1.91301 1.91516 1.98201 1.88480 1.88103 1.88512 1.97268 1.92992 1.91102 1.88334 1.88624 1.87772 2.13033 2.08017 2.07268 1.94480 1.94548 1.94541 1.87786 1.87841 1.86813 3.12867 -0.00202 0.01280 -3.11789 0.00184 3.14131 3.11746 -0.02625 -2.76760 1.36350 -0.68415 1.28774 -0.86434 -2.91199 3.05619 0.98918 -1.12231 -0.98437 -3.05138 1.12032 1.09161 -1.02185 -3.08787 -1.14242 3.02730 0.96128 3.06422 -0.09127 -1.05739 2.07031 1.00616 -2.14933 -3.06107 -0.88570 1.14199 1.04659 -3.06122 -1.03353 -1.00508 1.17030 -3.08520 -3.05479 1.12457 -0.97433 -0.89155 -2.99537 1.18891 1.16355 -0.94027 -3.03918 0.00136 -3.13923 -3.12760 0.01500 -0.00025 3.14034 -3.14053 0.00005 -0.00096 -3.14067 3.13956 -0.00015 3.14052 -0.00150 0.00035 3.14152 -3.13975 0.00196 -0.00054 3.14117 0.00013 -3.14131 -3.14104 0.00071 0.00105 -3.14121 -3.14066 0.00027 -0.00086 3.14139 3.14058 -0.00035 -0.00366 2.09451 -2.10247 3.13809 -1.04693 1.03928 0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 0.00001 0.00000 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 0.00000 0.00000 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 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00009 -0.00010 0.00081 0.00062 -0.00006 -0.00002 -0.00078 -0.00075 -0.00079 -0.00078 -0.00077 -0.00066 -0.00064 -0.00064 0.00013 0.00012 0.00016 0.00001 0.00000 0.00004 -0.00052 -0.00053 -0.00050 -0.00035 -0.00036 -0.00033 -0.00065 -0.00042 -0.00064 -0.00040 -0.00068 -0.00044 -0.00027 -0.00028 -0.00027 -0.00028 -0.00029 -0.00028 -0.00027 -0.00028 -0.00027 0.00018 0.00019 0.00018 0.00018 0.00020 0.00019 0.00021 0.00023 0.00022 0.00021 0.00017 0.00000 -0.00005 -0.00025 -0.00020 -0.00004 0.00001 0.00018 0.00015 0.00001 -0.00002 -0.00016 -0.00012 0.00007 0.00011 -0.00008 0.00002 -0.00004 0.00006 -0.00007 -0.00001 -0.00010 -0.00004 0.00004 0.00006 -0.00005 -0.00004 0.00001 -0.00001 -0.00005 -0.00006 0.00017 0.00017 0.00017 0.00023 0.00023 0.00023 2.66404 2.64730 1.92307 2.80044 2.79125 2.79077 2.86117 2.93109 2.93602 2.10141 2.64300 2.11627 2.09191 2.73808 2.71940 2.68448 2.05675 2.66648 2.08544 2.09071 2.08911 2.66701 2.07252 2.66241 2.07132 2.70658 2.87457 2.08835 2.08697 2.11684 2.11705 2.08553 2.08751 2.07340 2.08620 2.09184 2.09171 1.91849 2.17542 2.18894 1.96052 1.97671 1.94869 1.93241 1.95385 1.88138 1.92945 1.88481 1.87918 2.09758 1.88643 2.29911 1.97254 1.94618 1.88084 1.90373 1.88666 1.87004 1.86721 2.34057 2.07541 1.88445 2.19448 2.20425 1.86819 2.28553 2.12946 1.90427 1.95683 1.92625 1.89817 1.89471 1.88242 2.09451 2.09748 2.09120 2.05191 2.12444 2.10684 2.08476 2.11206 2.08636 1.91304 1.91513 1.98198 1.88482 1.88105 1.88512 1.97268 1.92990 1.91100 1.88336 1.88626 1.87773 2.13033 2.08016 2.07269 1.94479 1.94546 1.94541 1.87787 1.87841 1.86814 3.12875 -0.00212 0.01361 -3.11727 0.00178 3.14129 3.11668 -0.02700 -2.76839 1.36272 -0.68492 1.28708 -0.86499 -2.91263 3.05632 0.98930 -1.12215 -0.98436 -3.05138 1.12036 1.09109 -1.02237 -3.08837 -1.14277 3.02695 0.96095 3.06357 -0.09168 -1.05803 2.06991 1.00547 -2.14977 -3.06135 -0.88598 1.14172 1.04631 -3.06151 -1.03381 -1.00535 1.17002 -3.08547 -3.05461 1.12477 -0.97415 -0.89136 -2.99517 1.18910 1.16376 -0.94005 -3.03896 0.00158 -3.13906 -3.12760 0.01495 -0.00050 3.14013 -3.14057 0.00006 -0.00078 -3.14051 3.13957 -0.00017 3.14036 -0.00162 0.00043 -3.14156 -3.13982 0.00198 -0.00058 3.14123 0.00006 -3.14132 -3.14114 0.00066 0.00109 -3.14115 -3.14071 0.00023 -0.00086 3.14139 3.14053 -0.00041 -0.00348 2.09468 -2.10229 3.13832 -1.04671 1.03951 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000003 0.004131 0.000770 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.753351e-08 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 1 1 1 2 2 2 3 3 3 3 4 5 5 6 6 6 7 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 16 4 8 21 5 13 14 4 5 9 17 7 18 19 7 8 10 20 11 22 23 24 12 25 15 26 15 16 27 28 29 30 31 32 33 34 35 36 1.4097 1.4009 1.0176 1.4819 1.477 1.4768 1.5141 1.5511 1.5537 1.112 1.3986 1.1199 1.107 1.4489 1.439 1.4206 1.0884 1.411 1.1036 1.1064 1.1055 1.4113 1.0967 1.4089 1.0961 1.4323 1.5212 1.1051 1.1044 1.1202 1.1203 1.1036 1.1047 1.0972 1.104 1.107 1.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A64 A65 A66 4 4 8 5 5 13 4 4 4 5 5 9 1 1 3 2 2 2 3 3 18 7 7 8 4 4 6 1 1 6 3 3 3 22 22 23 6 6 12 8 8 15 10 10 15 2 2 2 27 27 28 2 2 2 30 30 31 11 11 12 12 12 12 34 34 35 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 8 21 21 13 14 14 5 9 17 9 17 17 3 7 7 3 18 19 18 19 19 8 10 10 6 20 20 6 11 11 22 23 24 23 24 24 12 25 25 15 26 26 15 16 16 27 28 29 28 29 29 30 31 32 31 32 32 12 33 33 34 35 36 35 36 36 109.9207 124.6443 125.417 112.335 113.2582 111.6531 110.7191 111.9474 107.7958 110.5483 107.9901 107.6705 120.1821 108.0856 131.7286 113.0169 111.5086 107.7656 109.0768 108.0963 107.1448 106.9831 134.1053 118.9115 107.9703 125.7368 126.2928 107.0402 130.95 122.0097 109.1066 112.1209 110.3656 108.7566 108.5587 107.8533 120.0067 120.1765 119.8169 117.5652 121.7205 120.7143 119.4477 121.0124 119.5399 109.6076 109.7307 113.5607 107.9912 107.7751 108.0093 113.026 110.5765 109.4934 107.9074 108.0734 107.5857 122.0592 119.185 118.7558 111.4286 111.4678 111.4637 107.5936 107.6249 107.0361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 21 21 4 4 21 21 13 13 13 14 14 14 5 5 5 14 14 14 5 5 5 13 13 13 5 5 9 9 17 17 4 4 4 9 9 9 17 17 17 4 4 4 5 5 5 17 17 17 1 1 3 3 8 8 10 10 7 7 10 10 7 7 8 8 1 1 6 6 6 6 25 25 8 8 26 26 10 10 16 16 10 10 10 15 15 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 4 4 4 4 8 8 8 8 5 5 5 5 5 5 13 13 13 13 13 13 14 14 14 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 3 7 3 7 6 11 6 11 3 18 19 3 18 19 27 28 29 27 28 29 30 31 32 30 31 32 1 7 1 7 1 7 2 18 19 2 18 19 2 18 19 22 23 24 22 23 24 22 23 24 6 20 6 20 4 20 4 20 1 11 1 11 12 25 12 25 15 26 15 26 15 16 15 16 12 33 12 33 11 33 11 33 34 35 36 34 35 179.2594 -0.1156 0.7333 -178.6417 0.1051 179.9837 178.6173 -1.5042 -158.5719 78.1228 -39.1987 73.7822 -49.5231 -166.8447 175.1068 56.6758 -64.3033 -56.4002 -174.8312 64.1896 62.5447 -58.5475 -176.9221 -65.4561 173.4518 55.0772 175.567 -5.2291 -60.584 118.6199 57.6485 -123.1476 -175.3865 -50.7467 65.4312 59.9653 -175.3948 -59.2169 -57.5867 67.0532 -176.769 -175.0266 64.4332 -55.8251 -51.0818 -171.622 68.1197 66.6665 -53.8738 -174.1321 0.078 -179.8647 -179.1981 0.8592 -0.0143 179.9281 -179.9394 0.003 -0.055 -179.9469 179.8835 -0.0083 179.9384 -0.086 0.0202 -180.0041 -179.8942 0.1125 -0.0311 179.9756 0.0075 -179.9838 -179.9683 0.0404 0.0602 -179.978 -179.9465 0.0154 -0.0494 179.9886 179.942 -0.02 -0.2095 120.0064 -120.4625 179.7992 -59.9849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.16319999999996 AuxInfo=1/0/N:16,9,13,14,15,11,10,7,5,12,3,6,8,4,1,2/E:(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3/rA:36NNCC3CC3C3C3CC3C3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;;s4s6;s1s6;s3;s6;s8;s10;s2;s2;s11s12;s12;s3;s5;s5;s7;s1;s9;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.809342 0.000000 2.531660 2.480985 0.000000 1.413002 3.782554 1.500443 0.000000 3.689360 1.499735 1.551502 2.492030 0.000000 2.294153 5.848692 3.761027 2.284084 4.401170 0.000000 2.282901 4.564929 2.618138 1.386684 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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 H 1S|2S|18 H 1S|2S|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15913 0.83112 0.82459 0.74165 0.97756 0.99152 1.15381 0.16413 0.16726 0.47244 1.15953 0.83077 0.84093 0.76682 0.90492 0.92329 1.14148 0.10371 0.08624 0.34425 1.17429 0.81400 0.72062 0.62303 0.86248 0.89950 0.87312 0.03872 0.16424 0.04035 1.17441 0.81401 0.75968 0.33458 0.90144 0.83643 0.81862 -0.17551 -0.10335 0.20731 1.17439 0.81413 0.73261 0.65242 0.79318 0.90261 0.91866 0.03874 0.13642 0.21571 1.17430 0.81391 0.75488 0.38617 0.93003 0.89925 0.80374 -0.10285 -0.18704 0.21435 1.17420 0.81407 0.73482 0.56127 0.89314 0.93669 0.84881 0.08483 0.23297 0.28181 1.17431 0.81396 0.75735 0.31498 0.84143 0.92028 0.83739 -0.01882 -0.02121 0.20568 1.17424 0.81426 0.72834 0.68132 0.93690 0.92105 0.85993 0.23110 0.22994 0.13728 1.17431 0.81395 0.74614 0.56293 0.91790 0.93823 0.79026 0.20550 0.25328 0.25798 1.17430 0.81411 0.74614 0.51397 0.91518 0.93897 0.79734 0.03349 0.18092 0.25692 1.17436 0.81403 0.75596 0.35805 0.90974 0.91007 0.77996 -0.12900 -0.25691 0.20572 1.17430 0.81431 0.73559 0.68280 0.88882 0.85134 0.93733 0.18160 0.14973 0.21855 1.17429 0.81430 0.73547 0.68657 0.94381 0.86150 0.87308 0.23046 0.14633 0.16542 1.17434 0.81407 0.74925 0.53826 0.92792 0.91427 0.79077 0.15049 0.03915 0.25652 1.17416 0.81428 0.72416 0.72552 0.90124 0.92223 0.92442 0.18405 0.24301 0.22764 0.51134 0.28738 0.51368 0.26810 0.51423 0.28258 0.52296 0.21264 0.50297 0.20542 0.50986 0.24414 0.51628 0.26650 0.51452 0.26806 0.52135 0.23002 0.52103 0.24732 0.51462 0.26313 0.51491 0.25400 0.51650 0.28414 0.51541 0.28248 0.51645 0.26499 0.51439 0.25697 0.52019 0.25001 0.51494 0.26104 0.51231 0.26251 0.51223 0.26221 -1.7634 1.0253 -0.7080 2.1592 -92.3322 -86.0991 -101.7032 1.2240 3.2592 0.5925 1.0460 7.2791 -8.3251 1.2240 3.2592 0.5925 44.7264 10.7028 -5.2461 14.3206 -8.7184 -30.0354 2.8357 -1.1693 2.7012 2.9663 -6184.7908 -651.0869 -520.4947 36.6245 56.5543 -7.2450 -16.2479 -29.3371 -17.5739 -1152.2322 -1193.2824 -217.1664 -22.6201 -15.6510 -7.0371 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 0 196.16319999999996 AuxInfo=1/0/N:16,9,13,14,15,11,10,7,5,12,3,6,8,4,1,2/E:(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3/rA:36NNCC3CC3C3C3CC3C3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;;s4s6;s1s6;s3;s6;s8;s10;s2;s2;s11s12;s12;s3;s5;s5;s7;s1;s9;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.047952 0.000000 2.534940 2.529686 0.000000 1.409741 3.850273 1.514061 0.000000 3.846636 1.481891 1.551080 2.521888 0.000000 2.283604 5.894097 3.799043 2.303473 4.433151 0.000000 2.273252 4.499847 2.658470 1.398618 3.023357 1.448933 0.000000 1.400894 6.148758 3.729361 2.301226 4.803505 1.439039 2.321270 0.000000 3.113886 3.024982 1.553665 2.542568 2.551750 4.670399 3.709702 4.369184 0.000000 3.620013 7.134983 5.183406 3.708974 5.655721 1.420570 2.642444 2.462819 6.041140 0.000000 2.558251 7.519356 5.053130 3.686629 6.202041 2.492895 3.671674 1.411047 5.543114 2.874154 0.000000 4.200504 8.344160 6.202577 4.689007 6.879071 2.452577 3.866038 2.822339 6.939064 1.411322 2.485662 0.000000 6.266903 1.477044 3.815315 4.963808 2.457897 6.767386 5.322503 7.241510 4.187890 7.873223 8.642592 9.175773 0.000000 5.495741 1.476795 3.151818 4.457197 2.470881 6.518026 5.209108 6.645005 3.851970 7.775153 7.953405 8.920069 2.443832 0.000000 3.769575 8.491563 6.128553 4.659231 7.090534 2.825946 4.244493 2.411625 6.708942 2.455761 1.408884 1.432265 9.496106 8.979160 0.000000 5.720670 9.684488 7.650179 6.143584 8.206683 3.855182 5.188120 4.343027 8.401672 2.553030 3.863016 1.521159 10.414390 10.278524 2.552182 0.000000 2.791505 2.748247 1.112019 2.134973 2.169763 4.335848 3.342842 4.065072 2.167793 5.723846 5.282790 6.644885 4.187406 2.810967 6.440403 8.113057 0.000000 4.028702 2.160334 2.189846 2.691628 1.119881 4.226849 2.837637 4.786486 3.517066 5.326225 6.174863 6.595319 2.896083 2.686984 6.935641 7.847273 2.544801 0.000000 4.141040 2.102971 2.167473 2.789488 1.106987 4.384540 2.975596 4.932280 2.758920 5.494226 6.328154 6.768959 2.532709 3.392822 7.103818 8.024959 3.075451 1.791772 0.000000 3.324850 4.284367 3.052075 2.217856 2.838314 2.269555 1.088386 3.375798 4.151567 3.085157 4.678319 4.455195 4.835825 5.089760 5.082318 5.596800 3.803739 2.472282 2.595400 0.000000 1.017647 5.277327 2.789629 2.157332 4.283026 3.268279 3.249970 2.156493 3.036310 4.549253 2.925117 4.960271 6.601492 5.602986 4.287058 6.474856 2.798211 4.601503 4.683617 4.266356 0.000000 4.144403 2.593381 2.180411 3.483041 2.709647 5.687008 4.610347 5.435606 1.103570 7.057171 6.616954 8.005543 3.692816 3.376714 7.796464 9.461958 2.531454 3.765766 2.993770 4.897675 3.992650 0.000000 2.908591 3.992305 2.220911 2.865731 3.525482 4.837342 4.157127 4.205691 1.106355 6.209990 5.182761 6.912809 5.235635 4.587253 6.457811 8.407224 2.493725 4.380294 3.809973 4.812755 2.493997 1.796404 0.000000 3.389011 3.492386 2.198070 2.771749 2.868107 4.557131 3.639409 4.418528 1.105514 5.820846 5.576597 6.741469 4.366717 4.594769 6.618547 8.137684 3.092158 3.847227 2.626324 3.989440 3.491068 1.793495 1.787773 0.000000 4.471511 7.294036 5.638535 4.268165 5.825897 2.187951 2.981716 3.462701 6.566495 1.096732 3.970873 2.175757 7.848070 7.989586 3.451725 2.762923 6.247793 5.391215 5.554039 3.031709 5.451465 7.519075 6.888152 6.273919 0.000000 2.908211 7.950883 5.431282 4.238426 6.739965 3.492410 4.513981 2.195188 5.745618 3.970198 1.096095 3.477983 9.169836 8.298404 2.182630 4.734584 5.525914 6.806706 6.949246 5.570387 2.889505 6.782477 5.184059 5.874979 5.066896 0.000000 7.125664 2.120956 4.608767 5.887913 3.408702 7.800402 6.363408 8.185621 4.788504 8.943362 9.571915 10.226743 1.105111 2.666795 10.487942 11.490294 4.836718 3.882253 3.563870 5.925223 7.352229 4.075509 5.769286 5.040021 8.944821 10.031573 0.000000 6.304487 2.121956 3.981264 4.997359 2.686373 6.665331 5.247872 7.202983 4.117693 7.713211 8.593840 9.022103 1.104375 3.397320 9.392160 10.220906 4.599949 3.282601 2.292003 4.714941 6.689426 3.701842 5.208819 4.013915 7.646126 9.158055 1.787412 0.000000 6.630535 2.181561 4.317455 5.267119 2.811148 6.833827 5.394112 7.472650 4.986176 7.820539 8.881182 9.171122 1.120188 2.794741 9.622567 10.322594 4.647107 2.813038 2.896966 4.745939 7.078866 4.636081 6.034309 5.156049 7.671515 9.495838 1.797756 1.799839 0.000000 5.808446 2.174917 3.663259 4.720704 2.805893 6.537997 5.247600 6.813001 4.664586 7.687776 8.119418 8.865160 2.797032 1.120298 9.036660 10.147454 3.300074 2.553902 3.724753 5.006819 6.039238 4.353709 5.408839 5.354386 7.806772 8.547370 3.124528 3.816126 2.685259 0.000000 4.930955 2.131789 2.828096 4.116849 2.730349 6.249899 5.076383 6.155869 3.519895 7.568710 7.379919 8.596243 3.402503 1.103619 8.495056 10.009596 2.147820 2.985894 3.771113 5.184929 4.888019 3.143593 4.027909 4.447744 7.925076 7.610071 3.653349 4.231401 3.825175 1.798157 0.000000 6.476746 2.118956 4.092096 5.479310 3.417182 7.590674 6.271198 7.677344 4.514046 8.859092 8.971546 10.003803 2.654503 1.104665 10.034823 11.370166 3.738279 3.725822 4.207844 6.128377 6.496130 3.809481 5.211955 5.245497 9.065452 9.263811 2.397270 3.648162 3.096086 1.800894 1.781835 0.000000 4.700625 9.540763 7.137767 5.696452 8.157370 3.923012 5.339724 3.409181 7.646015 3.441420 2.167113 2.183398 10.573071 9.993580 1.097196 2.734086 7.397321 8.012026 8.182056 6.176439 5.079440 8.734787 7.299490 7.561087 4.347226 2.503799 11.553856 10.468071 10.712685 10.058809 9.459479 11.040291 0.000000 6.180081 9.659711 7.831198 6.366208 8.183329 4.075010 5.233188 4.874646 8.656682 2.657868 4.664983 2.181678 10.250828 10.301801 3.477087 1.103970 8.360289 7.750538 7.923764 5.426859 7.030593 9.677801 8.797982 8.338185 2.404289 5.626607 11.346525 10.026624 10.066303 10.099324 10.146219 11.390854 3.808561 0.000000 6.225711 10.299390 8.240588 6.737481 8.838367 4.503362 5.849581 4.849092 9.077237 3.288052 4.212256 2.184440 11.088066 10.764450 2.873915 1.106954 8.580733 8.401628 8.765301 6.292898 6.918260 10.132096 9.029601 8.917461 3.532965 4.965778 12.154011 10.980861 10.956311 10.571400 10.438493 11.864987 2.791473 1.784055 0.000000 6.226968 10.337066 8.239801 6.739743 8.861655 4.505260 5.852631 4.849279 8.824829 3.290560 4.210552 2.184336 11.060587 11.015510 2.870863 1.106885 8.762079 8.607950 8.602410 6.297202 6.913815 9.905516 8.769091 8.470352 3.536890 4.963306 12.130139 10.785165 11.038176 10.964106 10.733924 12.091754 2.785862 1.784357 1.780024 0.000000 1.4788296 0.2047027 0.1890869 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= 194 195 196 196 196 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 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= 9316 NPrTT= 46756 LenC2= 8205 LenP2D= 26654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.67D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 197 197 197 197 197 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -653.748973343392 -653.848949661194 -0.099976317802 -654.029736084106 -0.180786422912 -653.660594336808 0.369141747298 -654.040741638723 -0.380147301915 -654.082244497824 -0.041502859101 -654.082463553740 -0.000219055916 -654.082474419691 -0.000010865950 -654.082481874218 -0.000007454527 -654.082556662686 -0.000074788468 -654.082556934475 -0.000000271789 -654.082556911870 0.000000022604 -654.082557080297 -0.000000168427 -654.082557089467 -0.000000009170 -654.082557089731 -0.000000000264 -654.082557089798 -0.000000000067 -654.082557089787 0.000000000011 -654.082557090 17 6.511075492027e+02 -3.620739906324e+03 1.264834054660e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.93783586e-01 4.03385276e-01 -2.78530566e-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 7 7 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 1 1 1 1 1 1 0.013126303 -0.027765663 -0.002199220 0.001558374 -0.012103368 -0.015732458 0.003689077 0.001086107 -0.005026492 -0.001985957 0.015179360 -0.001240711 -0.007181779 0.005672031 0.007228802 -0.007422644 0.006992353 0.001609332 0.007126684 0.006366230 -0.000860888 -0.006257882 0.003325732 0.000903834 -0.010244853 0.000250958 0.005481529 -0.007242541 -0.001888504 0.001021210 -0.015570246 0.006445135 0.002473859 0.009670872 0.002537655 -0.001413079 -0.003087481 0.008305306 0.013748612 -0.003039935 0.003003462 0.016428126 0.010367576 -0.007050306 -0.001675550 0.008750247 -0.005173777 -0.001371733 0.002882823 -0.007140435 0.000327779 -0.001140727 0.001530936 -0.003458685 -0.002510652 0.003118910 0.000579582 -0.007012596 -0.012740776 0.000436865 -0.006396465 0.015048723 0.001262108 -0.004313186 0.000989757 -0.000493330 0.003641038 0.004646216 0.003995078 0.003558787 -0.005559758 -0.000215613 0.002216303 -0.006678225 -0.000527628 0.000886982 0.007888150 0.000086322 -0.002353024 0.000919723 -0.001025081 0.001056234 -0.001703728 0.000656015 0.003423051 -0.003198468 -0.009687430 0.003025567 -0.005566119 -0.008852835 0.001412839 0.001657583 -0.000518799 -0.002147825 0.000435847 -0.000282633 0.005172670 0.002640877 -0.000664273 -0.001667686 -0.004296286 0.000085028 0.003485732 0.001554869 -0.004075901 0.004524318 0.001269492 0.002998257 0.027765663 0.006514990 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -654.089954534069 -654.089986454299 -0.000031920230 -654.089986437780 0.000000016519 -654.089986568947 -0.000000131167 -654.089986573770 -0.000000004824 -654.089986575277 -0.000000001506 -654.089986575353 -0.000000000076 -654.089986575380 -0.000000000027 -654.089986575377 0.000000000003 -654.089986575 9 6.506260526474e+02 -3.605804155838e+03 1.257586352289e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 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 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 -14.030536 -13.990216 -9.931290 -9.924254 -9.918428 -9.914015 -9.910855 -9.910592 -9.895338 -9.895265 -9.891692 -9.886813 -9.885483 -9.880622 -9.879791 -9.878666 -0.886521 -0.836146 -0.755781 -0.724447 -0.697129 -0.676219 -0.636765 -0.634679 -0.623986 -0.606140 -0.566867 -0.538205 -0.528483 -0.509545 -0.493151 -0.470083 -0.437356 -0.419372 -0.409325 -0.402973 -0.394418 -0.388018 -0.379673 -0.371929 -0.368595 -0.361384 -0.352241 -0.347395 -0.344282 -0.334525 -0.324896 -0.322926 -0.321204 -0.308991 -0.299317 -0.297117 -0.288964 -0.281710 -0.267963 -0.235581 -0.180412 -0.170613 -0.160825 -0.031267 0.001683 0.032515 0.057182 0.073995 0.091092 0.101418 0.105402 0.106838 0.113218 0.114734 0.125277 0.125438 0.131415 0.139163 0.143192 0.149638 0.155848 0.160386 0.164345 0.171959 0.175553 0.181999 0.183380 0.189869 0.193060 0.194560 0.204637 0.207546 0.215933 0.224558 0.227775 0.239312 0.241430 0.249781 0.259602 0.261834 0.265111 0.278557 0.284517 0.294925 0.298298 0.304214 0.310358 0.313624 0.322571 0.333136 0.343835 0.353956 0.359961 0.364643 0.372451 0.375300 0.379250 0.382267 0.388171 0.392791 0.400008 0.401314 0.411390 0.417922 0.428650 0.434662 0.446340 0.455356 0.463201 0.472870 0.490851 0.502397 0.508951 0.517369 0.532838 0.544117 0.568221 0.576073 0.603198 0.614375 0.619734 0.649200 0.666360 0.668837 0.703493 0.721919 0.750654 0.788000 0.799394 0.827595 0.839624 0.847602 0.868231 0.892203 0.912155 0.931419 0.944544 0.954959 0.968963 0.989994 1.003188 1.013524 1.029090 1.038650 1.047038 1.065797 1.079597 1.084964 1.096230 1.117935 1.123725 1.132520 1.137522 1.142026 1.161040 1.177458 1.190475 1.198182 1.205917 1.271443 1.293201 1.325738 1.341495 1.373410 1.434183 1.455583 1.497813 1.550140 22.348960 22.498306 22.536541 22.552671 22.593649 22.595714 22.612073 22.641902 22.647102 22.666666 22.702800 22.728239 22.768987 22.813484 31.531355 31.545479 22.044833 22.049885 15.956425 15.953870 15.958139 15.957692 15.957571 15.957733 15.956677 15.955189 15.953267 15.955671 15.954414 15.956792 15.953809 15.956193 1.807102 1.741565 1.516186 1.501075 1.575002 1.558285 1.419237 1.634625 1.426465 1.506897 1.465426 1.440206 1.517799 1.494784 1.511528 1.227774 1.208790 1.018699 1.191098 1.360615 1.247165 1.220320 1.212399 1.212968 1.184069 1.047536 1.061000 1.077790 1.230395 1.134350 1.199210 1.202300 1.221842 1.361845 1.301288 1.399577 1.341073 1.406169 1.192837 1.144595 1.337833 1.321489 1.653654 1.456595 1.569002 1.513151 1.286219 1.130300 1.239204 1.258334 1.121802 1.138558 1.150215 1.070111 1.288068 1.545586 1.130978 1.198150 1.229401 1.130857 1.088242 1.094029 1.294622 1.090360 1.215434 1.205157 1.044224 1.327043 1.104941 1.307791 1.101074 1.350722 1.316601 1.386313 1.522786 1.462771 1.374870 1.385785 1.491414 1.488372 1.939682 1.249240 1.433068 1.553170 1.319509 1.598049 1.284816 1.400529 1.501303 1.316106 1.571956 1.465475 1.489771 1.863247 2.251245 1.854746 2.241434 1.948576 1.485313 2.130919 1.680317 1.837592 1.935052 2.145617 1.889944 1.974345 2.277726 2.155810 2.050347 2.203269 1.800480 2.145050 1.820159 1.978194 1.647782 2.303657 1.729604 2.000894 2.746472 2.249483 2.158599 3.128988 2.572595 2.255657 2.504857 2.236254 2.631834 2.311602 2.358226 2.664946 2.996498 2.742054 2.522637 2.902183 2.947882 2.918664 2.887223 2.836007 3.034016 2.895463 2.976470 2.967853 2.785466 2.708079 2.589314 2.781426 2.552223 2.772727 2.616440 2.782666 2.666596 2.683512 2.647725 2.761412 2.666498 2.705367 2.654281 2.701655 2.749831 2.669572 2.617826 2.765432 2.715557 2.818627 3.037787 3.311587 4.035285 3.632484 57.408946 57.412166 57.386631 57.414922 57.399299 57.406171 57.400387 57.397738 57.400566 57.392964 57.389700 57.397274 57.390049 57.380919 80.071763 80.071258 6.506260526474D+02 PT5211.300S 2017-10-13T08:43:35.000+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 N N 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 H H H H H H -0.483191 -0.101930 -0.210362 0.432379 -0.378874 0.313244 -0.562622 0.174659 -0.714356 -0.660483 -0.371334 0.478026 -0.634364 -0.631222 -0.355042 -0.840710 0.201284 0.218217 0.203188 0.264397 0.291615 0.246002 0.217221 0.217419 0.248626 0.231642 0.222255 0.231090 0.199354 0.202115 0.218566 0.228635 0.229800 0.224020 0.225178 0.225555 0.00000 -9.91401 -9.91086 -9.91059 -9.89534 -9.89527 -9.89169 -9.88681 -9.88548 -9.88062 -9.87979 -9.87867 -0.88652 -0.83615 -0.75578 -0.72445 -0.69713 -0.67622 -0.63677 -0.63468 -0.62399 -0.60614 -0.56687 -0.53820 -0.52848 -0.50955 -0.49315 -0.47008 -0.43736 -0.41937 -0.40932 -0.40297 -0.39442 -0.38802 -0.37967 -0.37193 -0.36860 -0.36138 -0.35224 -0.34740 -0.34428 -0.33452 -0.32490 -0.32293 -0.32120 -0.30899 -0.29932 -0.29712 -0.28896 -0.28171 -0.26796 -0.23558 -0.18041 -0.17061 -0.16083 -0.03127 0.00168 0.03252 0.05718 0.07400 0.09109 0.10142 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|18 H 1S|2S|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15912 0.83112 0.82204 0.75219 0.97264 1.01786 1.13247 0.13634 0.23041 0.42173 1.15938 0.83093 0.82887 0.74246 0.90801 0.94173 1.16273 0.08955 0.08795 0.34513 1.17429 0.81400 0.71946 0.61658 0.85555 0.89915 0.87557 0.05600 0.13866 0.06050 1.17442 0.81404 0.75827 0.36004 0.88583 0.83892 0.82347 -0.16828 -0.06640 0.15246 1.17435 0.81416 0.73014 0.64656 0.78930 0.90213 0.93139 0.01572 0.12905 0.22810 1.17432 0.81391 0.75242 0.40937 0.92339 0.88149 0.81751 -0.11293 -0.11198 0.15676 1.17425 0.81406 0.73273 0.60350 0.88837 0.91204 0.85409 0.07664 0.22737 0.28078 1.17431 0.81396 0.75810 0.31035 0.85127 0.90116 0.84674 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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 N N 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 H H H H H H -0.475906 -0.096740 -0.209773 0.427223 -0.360905 0.295741 -0.563831 0.186992 -0.698858 -0.633659 -0.372758 0.450212 -0.620574 -0.626868 -0.349639 -0.827569 0.211643 0.200721 0.211314 0.258118 0.296814 0.258281 0.188816 0.217922 0.239172 0.225363 0.220196 0.228229 0.188413 0.191181 0.224796 0.222103 0.223164 0.222022 0.224327 0.224316 0.00000 -7.43051095e-01 3.83372939e-01 -5.70058365e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8886 0.9744 -0.1449 2.1301 -90.4796 -88.4554 -100.6262 1.3340 3.7194 4.8430 2.7075 4.7317 -7.4392 1.3340 3.7194 4.8430 34.6628 10.0893 -3.0978 10.9993 -8.8734 -21.5497 5.8943 0.6353 6.1241 10.6381 -6352.8815 -693.6287 -491.3742 38.4595 38.6297 -1.2901 -91.8117 -59.9459 -126.8981 -1209.3159 -1241.2964 -193.4518 -33.2507 -18.1926 -0.3793 0 -654.0899866 4.329E-9 7.016E-6 2.0129434,3.5178828,-5.5308262,0.9917947,2.7652561,3.6006745 C01 [X(C14H20N2)] -0.7430511 0.3833729 -0.0570058 @ 0.000009722 0.000006365 -0.000022100 -0.000009928 0.000003682 0.000007156 0.000002197 -0.000002517 -0.000021481 -0.000010319 -0.000008629 0.000007855 0.000026269 -0.000002669 0.000005537 0.000003473 -0.000013832 0.000020541 0.000013345 0.000004328 -0.000004172 0.000002392 0.000014628 -0.000002961 -0.000007538 0.000000728 0.000016977 -0.000007052 -0.000000239 0.000004618 -0.000009721 0.000004521 -0.000013241 0.000002940 0.000005982 0.000006369 -0.000011124 -0.000012405 -0.000001883 -0.000007597 0.000006941 -0.000011751 0.000004003 -0.000006499 -0.000005923 0.000002440 -0.000002055 0.000001228 -0.000001069 0.000001214 0.000002147 -0.000004204 -0.000002331 0.000002614 0.000001783 -0.000000771 0.000001839 -0.000003297 0.000003864 -0.000000282 -0.000001810 -0.000006827 0.000010524 0.000001397 0.000003553 -0.000006715 -0.000002837 0.000004158 -0.000007862 0.000001635 0.000003244 -0.000003748 0.000001345 -0.000000671 0.000002003 0.000002120 0.000001179 -0.000001429 0.000000399 -0.000001933 -0.000000437 0.000001259 0.000001894 0.000001558 0.000002596 0.000001878 0.000003192 0.000001547 -0.000004422 -0.000000197 -0.000000227 -0.000005134 -0.000001200 -0.000000060 -0.000003052 -0.000002882 -0.000001158 0.000003725 0.000001156 -0.000000818 0.000000563 0.000004472 -0.000000838 0.000000902 0.000003830 -0.000001263 0.000000636 0.000004649 196.16319999999996 AuxInfo=1/0/N:16,9,13,14,15,11,10,7,5,12,3,6,8,4,1,2/E:(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3/rA:36NNCC3CC3C3C3CC3C3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;;s4s6;s1s6;s3;s6;s8;s10;s2;s2;s11s12;s12;s3;s5;s5;s7;s1;s9;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000186751 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H20N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.16319999999996 0 1 AuxInfo=1/0/N:16,9,13,14,15,11,10,7,5,12,3,6,8,4,1,2/E:(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3/rA:36NNCC3CC3C3C3CC3C3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;;s4s6;s1s6;s3;s6;s8;s10;s2;s2;s11s12;s12;s3;s5;s5;s7;s1;s9;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5357.inp" -scrdir="/scratch/" chk=000186751-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 000186751 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 14 14 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 1 1 1 1 1 1 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 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 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| 0.000195 0.000054 0.096788 0.028827 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.128089e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1043.5017728205 200 464 200 59 59 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 0 196.16319999999996 AuxInfo=1/0/N:16,9,13,14,15,11,10,7,5,12,3,6,8,4,1,2/E:(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3/rA:36NNCC3CC3C3C3CC3C3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;;s4s6;s1s6;s3;s6;s8;s10;s2;s2;s11s12;s12;s3;s5;s5;s7;s1;s9;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.047952 0.000000 2.534940 2.529686 0.000000 1.409741 3.850273 1.514060 0.000000 3.846636 1.481892 1.551080 2.521887 0.000000 2.283605 5.894097 3.799043 2.303473 4.433151 0.000000 2.273252 4.499847 2.658470 1.398618 3.023357 1.448932 0.000000 1.400894 6.148759 3.729361 2.301226 4.803505 1.439039 2.321270 0.000000 3.113886 3.024982 1.553665 2.542567 2.551750 4.670399 3.709701 4.369184 0.000000 3.620013 7.134983 5.183406 3.708974 5.655721 1.420570 2.642444 2.462819 6.041139 0.000000 2.558251 7.519356 5.053130 3.686629 6.202041 2.492896 3.671674 1.411047 5.543113 2.874154 0.000000 4.200505 8.344160 6.202577 4.689008 6.879071 2.452578 3.866039 2.822338 6.939064 1.411323 2.485662 0.000000 6.266903 1.477044 3.815315 4.963808 2.457897 6.767386 5.322503 7.241511 4.187890 7.873224 8.642592 9.175773 0.000000 5.495740 1.476794 3.151817 4.457196 2.470880 6.518025 5.209108 6.645005 3.851970 7.775153 7.953404 8.920069 2.443832 0.000000 3.769575 8.491564 6.128553 4.659231 7.090534 2.825946 4.244493 2.411624 6.708942 2.455761 1.408885 1.432265 9.496106 8.979159 0.000000 5.720670 9.684488 7.650178 6.143584 8.206683 3.855182 5.188119 4.343026 8.401671 2.553030 3.863017 1.521158 10.414390 10.278524 2.552182 0.000000 2.791505 2.748247 1.112019 2.134973 2.169763 4.335848 3.342841 4.065072 2.167793 5.723846 5.282790 6.644885 4.187406 2.810966 6.440403 8.113057 0.000000 4.028701 2.160335 2.189845 2.691628 1.119881 4.226849 2.837637 4.786486 3.517066 5.326225 6.174863 6.595319 2.896083 2.686984 6.935641 7.847273 2.544801 0.000000 4.141041 2.102972 2.167473 2.789488 1.106987 4.384540 2.975597 4.932280 2.758920 5.494226 6.328154 6.768960 2.532709 3.392822 7.103818 8.024959 3.075451 1.791772 0.000000 3.324851 4.284367 3.052075 2.217856 2.838314 2.269555 1.088387 3.375798 4.151567 3.085157 4.678319 4.455195 4.835825 5.089760 5.082319 5.596800 3.803739 2.472282 2.595400 0.000000 1.017647 5.277328 2.789630 2.157332 4.283026 3.268279 3.249970 2.156493 3.036310 4.549252 2.925116 4.960270 6.601493 5.602985 4.287058 6.474856 2.798212 4.601502 4.683618 4.266356 0.000000 4.144403 2.593381 2.180411 3.483042 2.709647 5.687009 4.610347 5.435606 1.103570 7.057171 6.616954 8.005543 3.692816 3.376714 7.796465 9.461958 2.531455 3.765766 2.993770 4.897675 3.992651 0.000000 2.908591 3.992305 2.220911 2.865731 3.525482 4.837342 4.157127 4.205691 1.106355 6.209990 5.182761 6.912809 5.235635 4.587252 6.457811 8.407224 2.493726 4.380294 3.809973 4.812756 2.493997 1.796405 0.000000 3.389011 3.492387 2.198070 2.771748 2.868107 4.557131 3.639409 4.418528 1.105513 5.820846 5.576597 6.741469 4.366718 4.594769 6.618547 8.137684 3.092158 3.847227 2.626324 3.989441 3.491068 1.793495 1.787773 0.000000 4.471512 7.294036 5.638535 4.268165 5.825897 2.187951 2.981716 3.462701 6.566495 1.096732 3.970873 2.175757 7.848070 7.989585 3.451725 2.762922 6.247793 5.391215 5.554039 3.031709 5.451465 7.519075 6.888152 6.273920 0.000000 2.908212 7.950883 5.431283 4.238426 6.739966 3.492411 4.513981 2.195189 5.745618 3.970198 1.096095 3.477983 9.169837 8.298404 2.182631 4.734585 5.525914 6.806706 6.949247 5.570388 2.889505 6.782477 5.184059 5.874979 5.066896 0.000000 7.125663 2.120955 4.608767 5.887913 3.408702 7.800402 6.363407 8.185621 4.788504 8.943362 9.571915 10.226744 1.105111 2.666795 10.487942 11.490294 4.836717 3.882253 3.563869 5.925223 7.352229 4.075509 5.769286 5.040021 8.944821 10.031573 0.000000 6.304487 2.121956 3.981264 4.997359 2.686373 6.665331 5.247872 7.202983 4.117693 7.713212 8.593841 9.022104 1.104376 3.397320 9.392161 10.220906 4.599949 3.282602 2.292003 4.714941 6.689427 3.701841 5.208819 4.013915 7.646126 9.158056 1.787412 0.000000 6.630534 2.181561 4.317455 5.267119 2.811147 6.833826 5.394112 7.472649 4.986176 7.820538 8.881182 9.171122 1.120188 2.794741 9.622567 10.322593 4.647107 2.813037 2.896966 4.745938 7.078866 4.636081 6.034309 5.156049 7.671515 9.495838 1.797756 1.799840 0.000000 5.808445 2.174916 3.663259 4.720704 2.805892 6.537997 5.247600 6.813001 4.664586 7.687776 8.119418 8.865160 2.797032 1.120298 9.036661 10.147453 3.300074 2.553903 3.724753 5.006818 6.039238 4.353709 5.408839 5.354386 7.806772 8.547370 3.124528 3.816126 2.685258 0.000000 4.930955 2.131789 2.828097 4.116848 2.730349 6.249899 5.076382 6.155868 3.519895 7.568710 7.379918 8.596243 3.402502 1.103619 8.495056 10.009596 2.147819 2.985894 3.771113 5.184929 4.888019 3.143593 4.027909 4.447744 7.925076 7.610071 3.653349 4.231402 3.825175 1.798156 0.000000 6.476745 2.118955 4.092096 5.479310 3.417182 7.590673 6.271198 7.677344 4.514046 8.859092 8.971546 10.003803 2.654502 1.104665 10.034822 11.370165 3.738279 3.725821 4.207844 6.128376 6.496131 3.809481 5.211955 5.245497 9.065452 9.263811 2.397269 3.648162 3.096086 1.800893 1.781835 0.000000 4.700625 9.540763 7.137767 5.696452 8.157370 3.923013 5.339724 3.409180 7.646015 3.441420 2.167113 2.183397 10.573071 9.993579 1.097196 2.734086 7.397320 8.012026 8.182056 6.176439 5.079439 8.734787 7.299489 7.561087 4.347226 2.503799 11.553856 10.468071 10.712684 10.058809 9.459478 11.040290 0.000000 6.180082 9.659712 7.831198 6.366209 8.183329 4.075011 5.233189 4.874647 8.656683 2.657869 4.664984 2.181679 10.250828 10.301801 3.477087 1.103970 8.360290 7.750538 7.923765 5.426860 7.030593 9.677802 8.797983 8.338185 2.404290 5.626608 11.346525 10.026625 10.066303 10.099324 10.146219 11.390854 3.808562 0.000000 6.225711 10.299391 8.240588 6.737482 8.838367 4.503362 5.849581 4.849092 9.077237 3.288052 4.212256 2.184440 11.088066 10.764450 2.873915 1.106954 8.580733 8.401628 8.765302 6.292899 6.918260 10.132097 9.029601 8.917461 3.532965 4.965778 12.154011 10.980862 10.956311 10.571401 10.438494 11.864987 2.791473 1.784056 0.000000 6.226969 10.337066 8.239801 6.739743 8.861655 4.505260 5.852631 4.849279 8.824829 3.290560 4.210553 2.184336 11.060587 11.015510 2.870863 1.106886 8.762079 8.607950 8.602410 6.297202 6.913815 9.905516 8.769091 8.470351 3.536890 4.963306 12.130138 10.785165 11.038175 10.964106 10.733923 12.091754 2.785862 1.784357 1.780025 0.000000 C14H20N2 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 0 196.16319999999996 AuxInfo=1/0/N:16,9,13,14,15,11,10,7,5,12,3,6,8,4,1,2/E:(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3/rA:36NNCC3CC3C3C3CC3C3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;;s4s6;s1s6;s3;s6;s8;s10;s2;s2;s11s12;s12;s3;s5;s5;s7;s1;s9;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4788297 0.2047027 0.1890869 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= 46756 LenC2= 8205 LenP2D= 26654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.67D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 197 197 197 197 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -653.774874765442 -653.867020161896 -0.092145396454 -654.038762514906 -0.171742353010 -653.674382922264 0.364379592641 -654.048485439865 -0.374102517600 -654.089712545184 -0.041227105319 -654.089893465279 -0.000180920095 -654.089908453901 -0.000014988622 -654.089916481481 -0.000008027580 -654.090018314476 -0.000101832995 -654.090018517649 -0.000000203173 -654.090018503690 0.000000013959 -654.090018649197 -0.000000145507 -654.090018656398 -0.000000007201 -654.090018656619 -0.000000000221 -654.090018656629 -0.000000000010 -654.090018656642 -0.000000000013 -654.090018657 17 6.506258514251e+02 -3.605803723220e+03 1.257586080318e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 939524096 MDV= 737367689 LenX= 737367689 LenY= 737327248 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= 20100 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085799. 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= 20100 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= 8.32D-15 1.00D-09 XBig12= 4.43D+02 1.15D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.32D-15 1.00D-09 XBig12= 1.25D+02 1.87D+00. 108 vectors produced by pass 2 Test12= 8.32D-15 1.00D-09 XBig12= 4.42D-01 4.98D-02. 108 vectors produced by pass 3 Test12= 8.32D-15 1.00D-09 XBig12= 1.15D-04 1.09D-03. 56 vectors produced by pass 4 Test12= 8.32D-15 1.00D-09 XBig12= 7.70D-09 7.95D-06. 3 vectors produced by pass 5 Test12= 8.32D-15 1.00D-09 XBig12= 5.34D-13 7.00D-08. 2 vectors produced by pass 6 Test12= 8.32D-15 1.00D-09 XBig12= 6.13D-16 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 493 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.392 7.089 157.216 -2.226 4.536 102.493 406.294 18.696 313.644 -4.190 17.277 164.227 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2089.400S 2017-10-13T08:52:27.000+02:00 -14.03054 -13.99021 -9.93131 -9.92426 -9.91843 -9.91402 -9.91085 -9.91059 -9.89534 -9.89527 -9.89170 -9.88682 -9.88549 -9.88062 -9.87981 -9.87867 -0.88652 -0.83614 -0.75578 -0.72445 -0.69713 -0.67622 -0.63676 -0.63468 -0.62399 -0.60614 -0.56687 -0.53821 -0.52848 -0.50955 -0.49315 -0.47009 -0.43736 -0.41937 -0.40932 -0.40298 -0.39442 -0.38802 -0.37967 -0.37193 -0.36860 -0.36139 -0.35224 -0.34739 -0.34428 -0.33453 -0.32490 -0.32293 -0.32121 -0.30899 -0.29932 -0.29712 -0.28896 -0.28171 -0.26797 -0.23558 -0.18042 -0.17062 -0.16083 -0.03127 0.00168 0.03251 0.05718 0.07400 0.09109 0.10141 0.10540 0.10682 0.11322 0.11473 0.12527 0.12543 0.13141 0.13916 0.14319 0.14963 0.15585 0.16039 0.16435 0.17195 0.17554 0.18201 0.18337 0.18988 0.19305 0.19455 0.20463 0.20754 0.21593 0.22456 0.22778 0.23931 0.24144 0.24976 0.25959 0.26183 0.26510 0.27856 0.28450 0.29492 0.29827 0.30421 0.31034 0.31361 0.32256 0.33315 0.34384 0.35397 0.35995 0.36463 0.37243 0.37528 0.37923 0.38223 0.38816 0.39278 0.39999 0.40130 0.41136 0.41789 0.42862 0.43463 0.44633 0.45535 0.46322 0.47285 0.49083 0.50236 0.50894 0.51736 0.53281 0.54410 0.56821 0.57605 0.60319 0.61435 0.61971 0.64918 0.66635 0.66884 0.70348 0.72191 0.75067 0.78800 0.79939 0.82758 0.83961 0.84760 0.86821 0.89219 0.91214 0.93142 0.94454 0.95496 0.96896 0.98998 1.00317 1.01350 1.02908 1.03865 1.04704 1.06580 1.07959 1.08495 1.09622 1.11792 1.12372 1.13251 1.13752 1.14199 1.16102 1.17744 1.19045 1.19818 1.20590 1.27144 1.29320 1.32572 1.34146 1.37339 1.43417 1.45558 1.49779 1.55014 22.34895 22.49829 22.53654 22.55266 22.59365 22.59571 22.61207 22.64190 22.64710 22.66666 22.70279 22.72823 22.76898 22.81348 31.53136 31.54549 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 N N 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 H H H H H H -0.475858 -0.096721 -0.209768 0.426937 -0.360999 0.295789 -0.563697 0.186885 -0.698892 -0.633694 -0.372723 0.450243 -0.620533 -0.626819 -0.349573 -0.827628 0.211690 0.200730 0.211347 0.258126 0.296824 0.258270 0.188852 0.217953 0.239182 0.225386 0.220193 0.228215 0.188404 0.191165 0.224770 0.222087 0.223157 0.222032 0.224338 0.224331 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 N N C C C C C C C C C C C C C C -0.179034 -0.096721 0.001922 0.426937 0.051078 0.295789 -0.305571 0.186885 -0.033817 -0.394512 -0.147337 0.450243 0.016278 0.011204 -0.126416 -0.156927 0.00000 7.42479477e-01 3.12556603e-01 2.30761686e-01 2.53392032e+02 7.08915664e+00 1.57216172e+02 -2.22569273e+00 4.53591856e+00 1.02492558e+02 -3.6545 -0.0003 -0.0002 0.0007 6.3548 10.2713 17.7504 32.0737 58.1709 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 17.4260 31.4624 58.1384 65.5745 81.5115 106.1137 165.7448 192.2318 210.9067 218.0610 233.1408 235.1375 240.7620 289.3660 318.6853 330.6704 375.9066 389.2520 423.4520 427.3017 458.3817 484.7983 504.3434 511.2921 596.1807 600.5768 650.5763 697.1758 750.1674 753.1275 794.0937 802.3078 819.9005 823.1240 873.4967 886.5849 912.2960 932.1838 933.1452 964.2177 1000.4173 1030.0082 1034.1351 1039.4043 1046.6594 1083.0092 1090.8211 1119.3413 1137.2397 1139.9950 1150.4075 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