Gaussian 09 GINC-KIMIK2062 CBGUSER 000135196 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.15249999999997 0 1 AuxInfo=1/0/N:10,11,7,8,13,15,12,6,14,4,5,3,9,2,1/E:(1,2)(3,4)(10,11)/CRV:5.3,6.3,7.3,9.3,13.3,14.2/rA:37NN2CCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s5;s2s6;s7;s8;s9;s12;s2;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14555.inp" -scrdir="/scratch/" chk=000135196.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000135196 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 14 14 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 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 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 1.0078250 1.0078250 2 2 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 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 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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 3 4 5 9 14 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 30 31 32 33 13 34 15 35 15 36 37 1.4624 1.4624 1.4625 1.345 1.3519 1.5291 1.0986 1.0931 1.5266 1.0978 1.0937 1.5267 1.0978 1.0928 1.508 1.0948 1.0978 1.5209 1.0965 1.0934 1.5208 1.0967 1.0932 1.3782 1.0949 1.0947 1.0946 1.0948 1.0947 1.0948 1.3904 1.0842 1.3904 1.0859 1.3855 1.0851 1.0841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 3 3 4 9 1 1 1 6 6 16 1 1 1 7 7 18 1 1 1 8 8 20 3 3 3 9 9 22 4 4 4 10 10 24 5 5 5 11 11 26 2 2 6 7 7 7 28 28 29 8 8 8 31 31 32 9 9 13 12 12 15 2 2 15 13 13 14 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 5 5 14 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 6 12 12 28 29 30 29 30 30 31 32 33 32 33 33 13 34 34 15 35 35 15 36 36 14 37 37 110.4547 110.4585 110.4549 115.7882 110.9951 111.3816 111.6333 110.3078 105.0485 107.2327 110.3111 111.4606 111.4698 110.0567 105.4773 107.8713 110.3068 111.5586 111.9123 110.3193 104.5762 107.9259 111.5282 112.1786 110.9077 105.4695 109.9526 106.5562 111.36 110.6176 112.5294 109.3563 104.8109 107.9422 111.3563 110.5409 112.5727 109.3281 105.0326 107.7933 116.0445 125.1868 118.7687 111.0833 111.005 110.3279 108.2906 108.0582 107.9621 111.0729 111.0311 110.3149 108.3034 108.0524 107.952 117.3395 122.2308 120.4296 119.7442 120.1303 120.1255 124.0305 115.1839 120.7856 117.9108 121.0056 121.0836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 14 14 9 9 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 3 3 22 22 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 2 2 6 6 9 9 34 34 12 12 35 35 2 2 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 9 9 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 6 16 17 6 16 17 7 18 19 7 18 19 8 20 21 8 20 21 6 12 15 36 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 2 12 2 12 2 12 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 13 34 13 34 15 35 15 35 14 37 14 37 13 37 13 37 -59.9975 63.3334 -176.8294 177.5064 -59.1627 60.6745 179.9913 -57.4315 63.1618 -57.5104 65.0668 -174.34 -60.0012 62.9769 -175.9834 177.5028 -59.5192 61.5206 -179.9955 -0.0102 -0.0027 -179.984 -179.0709 62.8656 -56.1563 56.9837 -61.0798 179.8982 -58.2683 -176.3318 64.6463 -179.1225 -57.294 63.5296 57.4805 179.309 -59.8675 -58.6284 63.2002 -175.9763 -179.1237 -57.3867 63.2217 57.1774 178.9144 -60.4772 -58.6344 63.1026 -176.289 -90.0074 90.0063 32.0137 -147.9726 146.5341 -33.4522 -59.8696 60.6828 -179.6788 177.5732 -61.8745 57.7639 62.0661 -177.3816 -57.7431 -59.9154 60.6638 -179.7022 177.646 -61.7748 57.8593 62.2098 -177.2111 -57.577 0.0144 179.9015 179.9993 -0.1136 -0.0056 179.9641 -179.8949 0.0748 -0.0058 179.9871 -179.9755 0.0175 0.0104 -179.9825 179.9907 -0.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 222 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 37 37 37 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= 9045 NPrTT= 44932 LenC2= 8165 LenP2D= 26350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.67D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00193 0.00300 0.00419 0.00448 0.00491 0.00567 0.00831 0.00963 0.01668 0.02216 0.02239 0.02248 0.02277 0.02297 0.02355 0.02460 0.02534 0.03637 0.03701 0.04227 0.04293 0.04464 0.04867 0.04897 0.05119 0.05494 0.05541 0.05552 0.05561 0.05565 0.05580 0.05597 0.05749 0.08221 0.08333 0.09036 0.09352 0.09588 0.09801 0.12158 0.12202 0.12783 0.12919 0.12981 0.13354 0.15955 0.15992 0.16000 0.16000 0.16002 0.16002 0.16005 0.16050 0.16176 0.16253 0.18753 0.19952 0.21601 0.21911 0.22045 0.22059 0.22351 0.22588 0.23657 0.24743 0.25290 0.27520 0.29570 0.29891 0.30268 0.30430 0.30904 0.32505 0.33622 0.33860 0.33942 0.33980 0.34064 0.34083 0.34247 0.34262 0.34264 0.34274 0.34278 0.34309 0.34400 0.34425 0.34450 0.34582 0.34679 0.35305 0.35430 0.35478 0.35518 0.35902 0.37737 0.40724 0.44040 0.44568 0.45353 0.47673 0.49379 0.54468 0.54504 RFO step: Lambda=-3.61367924D-08. 1 2 3 0.00172845 0.00000118 0.00000000 0.00000061 0.00000002 0.00000002 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 A67 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 2.80164 2.80867 2.80696 2.59744 2.57765 2.93939 2.10903 2.08968 2.91812 2.11701 2.09167 2.91879 2.11754 2.09122 2.86197 2.08906 2.08648 2.91834 2.09093 2.09390 2.91825 2.09085 2.09410 2.68239 2.09147 2.09117 2.08850 2.09145 2.09136 2.08848 2.66953 2.06975 2.67162 2.07029 2.67203 2.07262 2.06859 1.97284 1.98107 1.98217 2.06248 1.95311 1.95843 1.89718 1.89008 1.89648 1.86568 1.97444 1.94532 1.88720 1.90883 1.89197 1.85108 1.97317 1.94894 1.88605 1.90748 1.88908 1.85422 1.95116 1.89451 1.89664 1.89729 1.94024 1.88223 1.95818 1.89000 1.91673 1.92892 1.91069 1.85650 1.95912 1.88897 1.91608 1.92896 1.91043 1.85745 2.02797 2.12379 2.13112 1.94069 1.93978 1.94190 1.87749 1.88081 1.88029 1.94083 1.93985 1.94193 1.87775 1.88089 1.87971 2.08560 2.08851 2.10906 2.07549 2.10273 2.10497 2.15681 2.01978 2.10658 2.06219 2.11937 2.10162 -1.42672 0.70220 2.76186 2.56647 -1.58780 0.47186 2.62079 -1.50280 0.52521 -1.37294 0.78665 2.81466 -1.36540 0.79424 2.82739 2.63239 -1.49115 0.54200 3.11739 0.00187 0.00113 3.13824 3.05948 0.96683 -1.07581 0.89185 -1.20080 3.03974 -1.12869 3.06185 1.01921 3.11552 -1.03407 0.98636 0.93602 3.06962 -1.19314 -1.07481 1.05878 3.07921 3.12599 -1.02365 0.99699 0.94372 3.07727 -1.18528 -1.06855 1.06500 3.08564 -1.28449 1.83091 0.80652 -2.36126 2.87574 -0.29204 -1.05723 1.03384 3.12926 3.11464 -1.07748 1.01795 1.07536 -3.11676 -1.02133 -1.04940 1.04213 3.13688 3.12311 -1.06854 1.02621 1.08281 -3.10884 -1.01409 -0.00396 -3.13948 -3.11794 0.02973 0.00302 -3.13571 3.13846 -0.00027 -0.00021 -3.13875 3.13852 -0.00003 -0.00196 3.13662 -3.13885 -0.00027 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00003 0.00000 -0.00004 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00005 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 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 0.00000 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0.00008 -0.00008 0.00004 -0.00004 -0.00003 0.00005 0.00001 -0.00003 0.00007 -0.00007 -0.00001 -0.00003 0.00005 0.00001 -0.00007 0.00002 0.00001 0.00000 0.00002 -0.00003 -0.00004 0.00004 0.00000 0.00000 0.00003 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00026 -0.00033 -0.00035 0.00022 0.00015 0.00013 0.00054 0.00065 0.00040 0.00003 0.00014 -0.00011 0.00041 0.00046 0.00037 0.00110 0.00115 0.00106 0.00033 -0.00001 -0.00011 0.00023 -0.00121 -0.00126 -0.00111 -0.00106 -0.00110 -0.00096 -0.00121 -0.00126 -0.00111 0.00056 0.00046 0.00052 0.00045 0.00035 0.00041 0.00063 0.00053 0.00059 -0.00026 -0.00029 -0.00034 -0.00034 -0.00036 -0.00042 -0.00025 -0.00028 -0.00033 0.00138 0.00171 0.00131 0.00164 0.00119 0.00153 0.00054 0.00052 0.00052 0.00054 0.00051 0.00052 0.00061 0.00058 0.00058 0.00049 0.00044 0.00048 0.00047 0.00042 0.00046 0.00053 0.00048 0.00052 0.00007 0.00001 -0.00029 -0.00035 -0.00002 -0.00008 0.00005 -0.00002 -0.00009 -0.00004 -0.00003 0.00002 0.00016 0.00011 -0.00020 -0.00025 2.80180 2.80870 2.80689 2.59743 2.57763 2.93929 2.10904 2.08965 2.91805 2.11708 2.09168 2.91874 2.11761 2.09121 2.86192 2.08907 2.08647 2.91831 2.09096 2.09389 2.91819 2.09088 2.09409 2.68239 2.09147 2.09115 2.08848 2.09146 2.09134 2.08846 2.66948 2.06975 2.67161 2.07029 2.67201 2.07261 2.06858 1.97242 1.98100 1.98216 2.06250 1.95294 1.95835 1.89718 1.89016 1.89664 1.86570 1.97471 1.94529 1.88711 1.90878 1.89200 1.85094 1.97321 1.94898 1.88602 1.90747 1.88911 1.85414 1.95127 1.89437 1.89675 1.89735 1.94021 1.88212 1.95808 1.89010 1.91681 1.92884 1.91073 1.85646 1.95909 1.88902 1.91608 1.92894 1.91050 1.85738 2.02796 2.12376 2.13117 1.94070 1.93971 1.94193 1.87750 1.88081 1.88032 1.94080 1.93981 1.94197 1.87775 1.88089 1.87974 2.08561 2.08848 2.10908 2.07550 2.10271 2.10497 2.15681 2.01977 2.10659 2.06217 2.11939 2.10162 -1.42698 0.70187 2.76151 2.56669 -1.58764 0.47199 2.62134 -1.50215 0.52561 -1.37291 0.78679 2.81455 -1.36499 0.79470 2.82776 2.63349 -1.49000 0.54306 3.11772 0.00186 0.00103 3.13846 3.05827 0.96558 -1.07692 0.89079 -1.20191 3.03878 -1.12990 3.06059 1.01810 3.11608 -1.03361 0.98688 0.93648 3.06997 -1.19272 -1.07418 1.05932 3.07981 3.12572 -1.02393 0.99665 0.94338 3.07690 -1.18570 -1.06880 1.06472 3.08531 -1.28311 1.83262 0.80783 -2.35961 2.87694 -0.29051 -1.05669 1.03435 3.12978 3.11518 -1.07696 1.01846 1.07597 -3.11617 -1.02075 -1.04891 1.04258 3.13736 3.12358 -1.06812 1.02667 1.08334 -3.10836 -1.01357 -0.00390 -3.13948 -3.11823 0.02938 0.00301 -3.13578 3.13851 -0.00028 -0.00030 -3.13879 3.13849 -0.00001 -0.00180 3.13673 -3.13904 -0.00051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000009 0.007035 0.001729 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.593808e-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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 3 4 5 9 14 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 30 31 32 33 13 34 15 35 15 36 37 1.4826 1.4863 1.4854 1.3745 1.364 1.5555 1.1161 1.1058 1.5442 1.1203 1.1069 1.5446 1.1206 1.1066 1.5145 1.1055 1.1041 1.5443 1.1065 1.108 1.5443 1.1064 1.1082 1.4195 1.1068 1.1066 1.1052 1.1068 1.1067 1.1052 1.4127 1.0953 1.4138 1.0956 1.414 1.0968 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 3 3 4 9 1 1 1 6 6 16 1 1 1 7 7 18 1 1 1 8 8 20 3 3 3 9 9 22 4 4 4 10 10 24 5 5 5 11 11 26 2 2 6 7 7 7 28 28 29 8 8 8 31 31 32 9 9 13 12 12 15 2 2 15 13 13 14 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 5 5 14 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 6 12 12 28 29 30 29 30 30 31 32 33 32 33 33 13 34 34 15 35 35 15 36 36 14 37 37 113.0356 113.5069 113.57 118.1714 111.9049 112.2099 108.7006 108.2936 108.6604 106.8956 113.1273 111.4586 108.1285 109.368 108.402 106.059 113.0544 111.6659 108.0625 109.2908 108.2366 106.2388 111.7932 108.5474 108.6697 108.7069 111.1678 107.8437 112.1956 108.2888 109.8203 110.519 109.4747 106.3696 112.2494 108.2299 109.7831 110.5215 109.4594 106.424 116.194 121.6845 122.104 111.1934 111.1412 111.263 107.5724 107.7626 107.7328 111.2014 111.1453 111.2642 107.5872 107.7668 107.6996 119.4959 119.6627 120.8405 118.9166 120.4773 120.606 123.5762 115.725 120.6983 118.155 121.4307 120.414 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 14 14 9 9 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 3 3 22 22 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 2 2 6 6 9 9 34 34 12 12 35 35 2 2 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 9 9 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 6 16 17 6 16 17 7 18 19 7 18 19 8 20 21 8 20 21 6 12 15 36 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 2 12 2 12 2 12 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 13 34 13 34 15 35 15 35 14 37 14 37 13 37 13 -81.7449 40.2332 158.243 147.0477 -90.9741 27.0356 150.1604 -86.1042 30.0921 -78.6636 45.0717 161.2681 -78.2318 45.5067 161.9975 150.825 -85.4365 31.0542 178.6134 0.107 0.065 179.8076 175.2955 55.3955 -61.6391 51.0991 -68.8009 174.1645 -64.6689 175.4311 58.3964 178.506 -59.248 56.5141 53.6302 175.8762 -68.3616 -61.5822 60.6639 176.426 179.1059 -58.6508 57.1233 54.0712 176.3145 -67.9114 -61.2233 61.02 176.7941 -73.5959 104.9037 46.2105 -135.29 164.768 -16.7324 -60.5749 59.2345 179.2934 178.4557 -61.7349 58.324 61.6137 -178.5769 -58.5181 -60.1264 59.7098 179.7302 178.941 -61.2229 58.7976 62.0404 -178.1234 -58.103 -0.2271 -179.879 -178.6449 1.7032 0.1731 -179.6629 179.8208 -0.0152 -0.0119 -179.8373 179.8238 -0.0015 -0.1122 179.715 -179.8426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.15249999999997 AuxInfo=1/0/N:10,11,7,8,13,15,12,6,14,4,5,3,9,2,1/E:(1,2)(3,4)(10,11)/CRV:5.3,6.3,7.3,9.3,13.3,14.2/rA:37NN2CCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s5;s2s6;s7;s8;s9;s12;s2;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.526513 0.000000 1.462432 3.249268 0.000000 1.462425 4.698947 2.402541 0.000000 1.462457 5.561547 2.402623 2.402563 0.000000 2.465625 2.421585 1.529109 2.883840 3.765874 0.000000 2.453414 6.210784 3.757385 1.526635 2.843763 4.282519 0.000000 2.453404 5.982377 2.869307 3.756894 1.526668 4.252744 4.230871 0.000000 3.802053 1.344988 2.510880 4.274182 4.912781 1.507985 5.735461 5.151410 0.000000 3.804080 6.832056 4.919384 2.516975 4.254650 5.192260 1.520911 5.705228 6.575030 0.000000 3.803960 7.278837 4.272160 4.918646 2.516863 5.722387 5.131978 1.520810 6.545885 6.533519 0.000000 4.581084 2.417568 3.308934 5.322649 5.587198 2.484715 6.702103 5.469372 1.378172 7.675384 6.835115 0.000000 5.873459 2.795055 4.515972 6.573639 6.796024 3.749520 8.002824 6.601953 2.364843 8.918338 7.868906 1.390357 0.000000 5.783361 1.351935 4.422939 6.038612 6.730702 3.653939 7.555479 6.985582 2.284478 8.169526 8.214064 2.728821 2.378328 0.000000 6.401433 2.417422 4.989187 6.892519 7.314505 4.220993 8.391513 7.302654 2.713177 9.149742 8.521842 2.405109 1.390415 1.385519 0.000000 2.125330 3.039462 1.098575 2.702177 2.668965 2.170499 4.107833 3.254229 2.743061 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2.768498 5.694521 2.908397 4.219721 2.184556 3.782332 4.926032 1.108151 4.690157 6.422457 2.180129 4.938205 6.143661 6.712390 6.955058 3.779011 2.199434 4.661044 4.841734 2.572887 3.084638 4.597645 3.457180 4.940828 4.686065 1.773564 0.000000 4.213059 7.130739 5.291126 2.837094 4.658469 5.920191 2.201283 5.987932 7.143098 1.106760 6.813395 8.441459 9.577661 8.398522 9.563991 5.217883 6.174475 2.573347 3.194992 5.041443 4.023077 5.308748 6.360024 3.117063 2.546571 5.951343 6.704379 0.000000 4.220011 6.330979 5.058308 2.825677 5.157077 5.209714 2.200500 6.374609 6.369112 1.106597 7.500550 7.676659 8.783538 7.588875 8.750137 5.052266 6.089969 3.094049 2.612209 5.693478 4.801633 4.353367 5.639266 2.561441 3.108303 6.189834 6.898624 1.785776 0.000000 4.720778 7.747704 5.911376 3.527487 5.286728 6.212687 2.200969 6.322874 7.559923 1.105184 7.240828 8.762999 9.992315 9.065952 10.135189 6.116524 6.803762 3.788397 3.806895 5.971697 4.622260 5.503235 6.400709 2.540947 2.526924 5.966825 7.064969 1.786803 1.786333 0.000000 4.213741 7.553353 4.663242 5.298338 2.834878 5.957210 5.902243 2.201334 6.817222 7.197688 1.106750 7.176580 8.230804 8.512959 8.862132 5.128153 4.015604 5.246706 6.188762 2.573081 3.184622 6.653715 5.867803 6.294983 5.305610 3.117141 2.549241 7.128572 7.908872 7.794653 0.000000 4.219586 8.270259 5.156296 5.073189 2.830720 6.326375 5.196128 2.200585 7.474928 6.447336 1.106698 7.961217 9.175995 9.393517 9.848612 5.761634 4.800425 5.125409 6.100108 3.106369 2.611788 6.817924 6.104638 5.548810 4.357770 2.558247 3.108267 6.440026 7.314145 6.825464 1.786018 0.000000 4.719456 8.191101 5.279271 5.923206 3.528388 6.253739 6.225103 2.200934 7.213712 7.644054 1.105174 7.380656 8.529991 9.189310 9.389138 6.030548 4.625172 6.163471 6.802980 3.789143 3.805023 6.964853 5.845168 6.346477 5.554767 2.543893 2.524083 7.788691 8.387561 8.068581 1.786835 1.786028 0.000000 4.844228 3.420685 3.727531 5.902542 5.652562 2.786329 6.857216 5.399732 2.180199 8.092934 6.669479 1.095264 2.186682 3.858761 3.436103 4.316565 3.441902 6.636406 5.603655 5.936578 6.650919 3.662113 2.467498 6.438714 7.320416 5.498144 4.491566 8.665855 7.941909 8.840826 6.862609 7.570270 6.819277 0.000000 6.954897 3.933119 5.599091 7.868681 7.751183 4.746466 9.006188 7.620830 3.444541 10.090395 8.755615 2.183058 1.095551 3.428883 2.185424 5.777333 5.287903 8.433698 7.396095 7.780660 8.801207 5.466258 4.808181 8.679001 9.565595 7.889470 6.639615 10.573238 9.784286 10.930542 8.727733 9.725278 8.901116 2.529806 0.000000 6.378097 2.088598 5.064940 6.523674 7.442151 4.542229 7.849382 8.161287 3.321762 8.369449 9.388034 3.860173 3.430603 1.096781 2.187624 4.448632 5.405150 6.709685 5.714628 7.234731 8.274401 4.622178 5.434489 7.878825 8.671887 8.600093 7.563281 8.587399 7.786051 9.369224 9.200288 10.090643 10.009479 4.954415 4.353826 0.000000 7.566841 3.426420 6.118064 8.120035 8.494779 5.401459 9.416103 8.794694 3.889061 10.208871 9.955688 3.439146 2.193397 2.182825 1.094651 5.832504 6.076064 8.466939 7.443288 8.328652 9.484508 5.831633 5.932342 9.271883 10.132013 9.205375 7.945628 10.543706 9.723234 11.157397 9.772131 10.838911 10.335941 4.362018 2.542378 2.528063 0.000000 0.7618978 0.2570873 0.2046384 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= 189 190 190 190 190 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 9045 NPrTT= 44932 LenC2= 8092 LenP2D= 25950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.65D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 190 190 190 190 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -616.854720892050 -616.979160228984 -0.124439336935 -617.179760183406 -0.200599954422 -617.178893987709 0.000866195697 -617.183735361162 -0.004841373453 -617.184580334298 -0.000844973136 -617.184610189496 -0.000029855197 -617.184611940111 -0.000001750616 -617.184604680580 0.000007259532 -617.184604866007 -0.000000185427 -617.184604845943 0.000000020064 -617.184604979218 -0.000000133275 -617.184604980494 -0.000000001276 -617.184604980624 -0.000000000130 -617.184604980675 -0.000000000050 -617.184604980670 0.000000000004 -617.184604981 16 6.150369714652e+02 -3.390071724169e+03 1.179556369442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 402653184 MDV= 223621255 LenX= 223621255 LenY= 223583178 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.59054012e-01 -5.78355799e-01 1.87411281e-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 37 7 7 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 1 1 -0.000686387 0.001182077 0.005368607 -0.004049756 0.006558260 -0.010799517 -0.009916034 0.004387136 0.013366341 0.017013490 0.002902106 0.013988618 -0.003688319 -0.018923858 0.015632498 -0.009422806 0.011990785 -0.001975293 0.007598391 0.008913597 -0.006341222 0.001220955 -0.010495096 -0.007624830 0.042264983 0.011255541 0.008793706 0.000883560 0.007120626 0.002658987 0.005717836 -0.004560168 0.000936226 -0.014656311 -0.015000997 0.009867101 -0.011551772 -0.015404211 0.013054355 -0.000454423 0.013379289 -0.018477143 -0.014346956 -0.004475852 -0.001539160 -0.003873165 0.002033578 -0.013456892 0.002965516 -0.007573015 0.001091498 -0.001719042 0.003347307 -0.014694225 -0.006949276 0.001702892 0.002279392 -0.000004307 0.000190705 -0.015448286 0.004682516 0.006290960 0.001501167 0.003473079 0.004265432 -0.003297576 0.004028420 -0.004092332 0.004355935 -0.001650020 -0.004212556 0.005632644 0.002243970 -0.008683758 -0.001570967 -0.001292768 0.003551514 0.006128330 -0.009047926 0.001763733 0.000484682 -0.000790346 0.002270081 -0.006953322 -0.003675982 0.006962049 0.002495714 0.006511161 0.003129074 0.001082627 0.000597053 -0.000337986 -0.007398897 0.008242857 -0.000060654 0.000607407 -0.000022942 -0.007186162 0.000872743 0.004958315 -0.001260559 0.004689709 -0.004329760 -0.004364999 0.003688879 -0.003808985 0.003718439 -0.006453061 -0.006464822 -0.000282977 -0.002546777 0.042264983 0.008445895 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -617.205964533020 -617.205988745999 -0.000024212978 -617.205988767218 -0.000000021219 -617.205988946077 -0.000000178859 -617.205988972963 -0.000000026886 -617.205988975458 -0.000000002495 -617.205988975528 -0.000000000070 -617.205988975529 -0.000000000002 -617.205988975539 -0.000000000010 -617.205988976 9 6.138910912874e+02 -3.346200930755e+03 1.158390706332e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 402653184 MDV= 223621255 LenX= 223621255 LenY= 223583178 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= 18915 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 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 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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 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 H 1S|2S|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|37 H 1S|2S 1.15936 0.83093 0.82360 0.77207 0.89582 0.89732 1.22459 0.04217 0.03867 0.42331 1.15978 0.83028 0.88905 0.75430 1.01430 0.99140 0.91312 0.06063 0.25083 0.16925 1.17436 0.81419 0.73352 0.63824 0.78984 0.93527 0.89574 0.02729 0.20448 0.16511 1.17436 0.81420 0.73326 0.62822 0.90866 0.81062 0.90234 0.12315 0.06677 0.17056 1.17437 0.81421 0.73368 0.62471 0.88749 0.84341 0.88953 0.15637 0.04440 0.16595 1.17427 0.81408 0.72686 0.66569 0.85464 0.93104 0.89257 0.07053 0.21131 0.16029 1.17431 0.81425 0.72748 0.59711 0.88516 0.86831 0.89866 0.12649 0.09624 0.17409 1.17431 0.81425 0.72746 0.59829 0.89907 0.85877 0.89393 0.16910 0.06260 0.16469 1.17447 0.81398 0.76955 0.37996 0.92019 0.81915 0.79936 -0.06653 0.10427 0.09097 1.17426 0.81439 0.72424 0.68406 0.91225 0.87594 0.91240 0.21986 0.15266 0.21560 1.17426 0.81439 0.72424 0.68412 0.89979 0.89159 0.90909 0.19676 0.18188 0.20920 1.17439 0.81407 0.75405 0.52848 0.91032 0.85735 0.84838 0.04138 0.19696 0.22995 1.17445 0.81415 0.76040 0.50474 0.91986 0.84997 0.82437 0.05106 0.15608 0.12464 1.17444 0.81416 0.77032 0.49085 0.86443 0.86714 0.84668 0.14232 0.19492 0.19852 1.17440 0.81418 0.75529 0.51223 0.93092 0.84652 0.83494 0.14566 0.06428 0.10988 0.51189 0.26025 0.51781 0.27495 0.51264 0.30508 0.51719 0.27466 0.51275 0.30536 0.51744 0.28329 0.51060 0.26866 0.51261 0.26513 0.51268 0.27376 0.51558 0.29215 0.51254 0.27297 0.51560 0.29155 0.51057 0.28192 0.51062 0.27971 0.51111 0.27100 0.51052 0.28158 0.51072 0.28152 0.51109 0.27065 0.51481 0.24501 0.51528 0.24876 0.51680 0.24642 0.51370 0.25664 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 37 N N 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 H H -0.107836 -0.032941 -0.378038 -0.332141 -0.334109 -0.501277 -0.362098 -0.362474 0.194630 -0.685664 -0.685310 -0.355341 -0.179720 -0.363789 -0.188312 0.227860 0.207245 0.182283 0.208148 0.181891 0.199265 0.220740 0.222262 0.213555 0.192267 0.214490 0.192854 0.207512 0.209666 0.217884 0.207902 0.207758 0.218259 0.240184 0.235956 0.236776 0.229661 0.00000 -3.47656851e-01 -5.88200026e-01 7.34034378e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8837 -1.4951 0.1866 1.7467 -80.8991 -93.6853 -93.6810 3.8863 -1.5312 -1.8937 8.5227 -4.2635 -4.2592 3.8863 -1.5312 -1.8937 -118.8982 -1.9871 2.5573 -18.3302 -8.1159 -8.6399 -19.7054 -1.0116 6.2612 11.8020 -4827.8854 -1835.6214 -350.5935 90.2549 119.7786 52.3096 9.0667 66.2892 8.6947 -1194.4717 -942.6394 -352.0254 -51.0307 27.0667 19.4246 0 -617.205989 4.206E-9 1.299E-5 6.3363979,-3.1698031,-3.1665948,2.8893818,-1.1384352,-1.4079118 C01 [X(C13H22N2)] -0.3476569 -0.5882 0.0734034 @ 0.000044972 -0.000031859 0.000021700 -0.000006000 -0.000008179 -0.000001230 -0.000065539 0.000007374 -0.000011174 0.000007498 0.000015179 0.000039438 -0.000016432 0.000000070 0.000029778 0.000003751 0.000002390 -0.000002792 -0.000015147 0.000015973 -0.000023225 0.000008712 -0.000002594 -0.000030253 0.000020538 -0.000014174 -0.000016520 -0.000004498 -0.000004020 0.000004914 -0.000005539 0.000008107 0.000006668 -0.000029997 0.000000969 -0.000006732 0.000022952 0.000002995 0.000002955 -0.000003780 0.000009853 0.000028599 0.000002674 -0.000007994 -0.000009586 0.000008598 -0.000003150 -0.000006688 0.000007386 0.000002674 0.000001613 0.000000264 0.000006457 -0.000014905 -0.000005411 0.000002480 -0.000012725 0.000006256 -0.000001274 -0.000016393 -0.000002506 -0.000004785 0.000000030 0.000008178 -0.000005600 0.000002887 -0.000003577 -0.000000418 -0.000002455 0.000005291 0.000002426 0.000009143 -0.000001721 0.000007831 0.000004734 0.000000651 -0.000003160 0.000005415 0.000003573 0.000007342 0.000006171 -0.000002362 0.000004462 0.000003590 -0.000003820 -0.000004806 0.000002932 -0.000004409 0.000002405 -0.000001426 0.000003944 0.000002359 0.000000495 -0.000001373 0.000005645 -0.000000315 0.000004188 0.000003977 -0.000004251 0.000003840 -0.000001734 0.000000904 0.000003012 -0.000003312 -0.000002777 0.000002833 -0.000010188 -0.000006289 0.000003000 -0.000003723 -0.000002231 184.15249999999997 AuxInfo=1/0/N:10,11,7,8,13,15,12,6,14,4,5,3,9,2,1/E:(1,2)(3,4)(10,11)/CRV:5.3,6.3,7.3,9.3,13.3,14.2/rA:37NN2CCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s5;s2s6;s7;s8;s9;s12;s2;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000135196 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H22N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.15249999999997 0 1 AuxInfo=1/0/N:10,11,7,8,13,15,12,6,14,4,5,3,9,2,1/E:(1,2)(3,4)(10,11)/CRV:5.3,6.3,7.3,9.3,13.3,14.2/rA:37NN2CCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s5;s2s6;s7;s8;s9;s12;s2;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15499.inp" -scrdir="/scratch/" chk=000135196-Freq.chk nprocshared=4 mem=3GB #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 000135196 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 14 14 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 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 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 1.0078250 1.0078250 2 2 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 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 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| 0.000068 0.000021 0.016602 0.004591 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.812659e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 956.7131499602 194 448 194 57 57 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 37 37 37 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 0 184.15249999999997 AuxInfo=1/0/N:10,11,7,8,13,15,12,6,14,4,5,3,9,2,1/E:(1,2)(3,4)(10,11)/CRV:5.3,6.3,7.3,9.3,13.3,14.2/rA:37NN2CCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s5;s2s6;s7;s8;s9;s12;s2;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.450141 0.000000 1.482564 3.143867 0.000000 1.486285 4.760730 2.476191 0.000000 1.485378 5.606878 2.482146 2.486155 0.000000 2.517552 2.453709 1.555456 3.221761 3.779910 0.000000 2.529138 6.043476 3.792628 1.544202 3.213856 4.263030 0.000000 2.527625 6.254639 3.204808 3.803076 1.544559 4.219952 4.280487 0.000000 3.854675 1.374505 2.542102 4.510535 4.976514 1.514489 5.682147 5.344688 0.000000 3.895112 6.784677 4.994204 2.563444 4.566374 5.382176 1.544320 5.757080 6.676174 0.000000 3.894440 7.587036 4.563681 5.005452 2.564510 5.704986 5.380099 1.544272 6.729553 6.749709 0.000000 4.839248 2.440014 3.539310 5.725506 5.770776 2.567790 6.825328 5.792511 1.419458 7.932982 7.090363 0.000000 6.109130 2.837578 4.719238 6.920384 7.000567 3.851922 8.100121 7.050335 2.446432 9.121323 8.261293 1.412656 0.000000 5.747912 1.364034 4.370118 6.091656 6.811379 3.712113 7.399404 7.379896 2.349499 8.093308 8.639819 2.764044 2.425810 0.000000 6.504753 2.448110 5.068315 7.084156 7.468482 4.308358 8.359534 7.776205 2.795149 9.198744 8.988122 2.434278 1.413760 1.413975 0.000000 2.166670 2.792790 1.116052 2.638349 3.034015 2.180551 4.146458 4.024001 2.705560 5.094674 5.220336 3.862498 4.811028 3.946598 4.851507 0.000000 2.114732 3.590945 1.105810 3.388097 2.512695 2.177829 4.626085 2.798293 2.814775 5.925922 4.022666 3.415132 4.545638 4.621888 5.066811 1.784866 0.000000 2.163861 5.159797 2.981105 1.120271 2.671353 4.006139 2.187915 4.181645 5.115917 2.759506 5.142402 6.365580 7.458754 6.410084 7.483845 2.787386 3.779173 0.000000 2.111383 4.021938 2.509286 1.106862 3.398756 2.818441 2.165373 4.622555 3.956195 2.802473 5.931696 5.279960 6.393650 5.347613 6.428222 2.484960 3.586775 1.779376 0.000000 2.165871 5.593294 2.674044 2.988579 1.120554 4.181158 3.981045 2.187434 5.135675 5.153235 2.763112 5.929969 7.020450 6.687463 7.365154 2.873659 2.530183 2.796490 3.805780 0.000000 2.109570 6.455786 3.395795 2.525286 1.106628 4.603017 2.793052 2.163348 5.897155 4.023543 2.798170 6.771476 8.025167 7.706832 8.450730 3.845835 3.591501 2.564160 3.603396 1.781515 0.000000 2.721327 2.638109 2.176111 2.899451 4.169899 1.105483 3.783151 4.833135 2.142363 4.688961 6.341569 3.348736 4.517270 3.957363 4.768242 2.552253 3.081701 3.756626 2.205801 4.649825 4.792331 0.000000 2.771404 3.373684 2.176703 3.691853 3.879397 1.104116 4.443402 3.945398 2.172647 5.707926 5.455747 2.692696 4.094271 4.509676 4.848187 3.086480 2.482551 4.609361 3.479670 4.477119 4.685225 1.785831 0.000000 2.762258 5.979911 3.902816 2.163606 3.642000 4.002231 1.106473 4.404073 5.463660 2.192511 5.642673 6.505798 7.825030 7.338392 8.198539 4.455864 4.724498 3.091361 2.479304 4.562022 3.395048 3.465670 3.971803 0.000000 2.766057 6.822775 4.210578 2.184638 2.916074 4.896376 1.108043 3.846228 6.353205 2.180290 4.715695 7.398561 8.712158 8.174634 9.065385 4.651071 4.846775 2.577155 3.086230 3.737367 2.185483 4.609221 4.948379 1.772881 0.000000 2.755084 6.592356 3.623726 3.911918 2.163119 4.318783 4.037771 1.106432 5.581855 5.553147 2.192469 6.003967 7.343766 7.775815 8.154148 4.578004 3.408657 4.503169 4.704852 3.090776 2.478491 4.809817 3.827573 3.932608 3.567372 0.000000 2.768498 5.694520 2.908397 4.219720 2.184556 3.782331 4.926032 1.108152 4.690156 6.422458 2.180129 4.938204 6.143660 6.712389 6.955058 3.779011 2.199433 4.661043 4.841734 2.572887 3.084638 4.597644 3.457179 4.940828 4.686065 1.773565 0.000000 4.213059 7.130738 5.291125 2.837094 4.658468 5.920190 2.201283 5.987931 7.143098 1.106759 6.813395 8.441458 9.577661 8.398521 9.563991 5.217882 6.174475 2.573347 3.194991 5.041442 4.023076 5.308747 6.360023 3.117062 2.546571 5.951342 6.704379 0.000000 4.220011 6.330979 5.058308 2.825678 5.157077 5.209715 2.200499 6.374609 6.369113 1.106597 7.500550 7.676659 8.783537 7.588875 8.750137 5.052266 6.089969 3.094050 2.612209 5.693478 4.801633 4.353367 5.639266 2.561441 3.108303 6.189834 6.898624 1.785776 0.000000 4.720778 7.747704 5.911377 3.527487 5.286728 6.212688 2.200969 6.322874 7.559924 1.105185 7.240829 8.762999 9.992315 9.065953 10.135189 6.116524 6.803762 3.788397 3.806895 5.971697 4.622261 5.503235 6.400709 2.540947 2.526924 5.966826 7.064969 1.786803 1.786333 0.000000 4.213742 7.553353 4.663242 5.298339 2.834878 5.957210 5.902244 2.201335 6.817223 7.197689 1.106750 7.176581 8.230804 8.512960 8.862133 5.128154 4.015604 5.246706 6.188763 2.573082 3.184622 6.653715 5.867803 6.294984 5.305611 3.117141 2.549241 7.128572 7.908872 7.794654 0.000000 4.219587 8.270259 5.156296 5.073188 2.830720 6.326375 5.196128 2.200585 7.474928 6.447337 1.106697 7.961216 9.175995 9.393517 9.848612 5.761635 4.800425 5.125408 6.100108 3.106369 2.611788 6.817923 6.104637 5.548810 4.357771 2.558247 3.108267 6.440026 7.314145 6.825464 1.786018 0.000000 4.719456 8.191101 5.279271 5.923205 3.528388 6.253739 6.225103 2.200934 7.213713 7.644054 1.105174 7.380656 8.529991 9.189310 9.389138 6.030549 4.625171 6.163471 6.802980 3.789143 3.805023 6.964853 5.845168 6.346477 5.554767 2.543893 2.524083 7.788690 8.387561 8.068581 1.786835 1.786028 0.000000 4.844228 3.420684 3.727531 5.902542 5.652562 2.786328 6.857216 5.399732 2.180198 8.092934 6.669479 1.095264 2.186681 3.858761 3.436104 4.316565 3.441902 6.636405 5.603655 5.936578 6.650920 3.662112 2.467498 6.438714 7.320416 5.498143 4.491566 8.665854 7.941908 8.840826 6.862609 7.570270 6.819277 0.000000 6.954897 3.933119 5.599092 7.868681 7.751184 4.746466 9.006189 7.620831 3.444541 10.090396 8.755616 2.183059 1.095552 3.428883 2.185425 5.777334 5.287903 8.433698 7.396096 7.780660 8.801208 5.466259 4.808182 8.679001 9.565595 7.889470 6.639615 10.573238 9.784287 10.930543 8.727734 9.725279 8.901117 2.529807 0.000000 6.378096 2.088598 5.064940 6.523673 7.442150 4.542229 7.849382 8.161287 3.321762 8.369449 9.388033 3.860173 3.430603 1.096782 2.187624 4.448631 5.405150 6.709684 5.714628 7.234731 8.274401 4.622178 5.434489 7.878824 8.671887 8.600092 7.563280 8.587398 7.786051 9.369224 9.200288 10.090642 10.009479 4.954415 4.353827 0.000000 7.566840 3.426419 6.118064 8.120035 8.494778 5.401459 9.416103 8.794695 3.889061 10.208871 9.955688 3.439146 2.193398 2.182825 1.094650 5.832504 6.076064 8.466938 7.443288 8.328652 9.484508 5.831633 5.932342 9.271883 10.132013 9.205375 7.945628 10.543706 9.723234 11.157397 9.772131 10.838911 10.335941 4.362018 2.542379 2.528063 0.000000 C13H22N2 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 0 184.15249999999997 AuxInfo=1/0/N:10,11,7,8,13,15,12,6,14,4,5,3,9,2,1/E:(1,2)(3,4)(10,11)/CRV:5.3,6.3,7.3,9.3,13.3,14.2/rA:37NN2CCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s5;s2s6;s7;s8;s9;s12;s2;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7618977 0.2570873 0.2046384 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= 9045 NPrTT= 44932 LenC2= 8092 LenP2D= 25950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.65D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -616.901215463560 -617.016229099587 -0.115013636027 -617.201249315463 -0.185020215876 -617.200093244491 0.001156070973 -617.205539276861 -0.005446032370 -617.205905136522 -0.000365859662 -617.205936007481 -0.000030870959 -617.205938131736 -0.000002124254 -617.206011610609 -0.000073478873 -617.206011695910 -0.000000085301 -617.206011709189 -0.000000013278 -617.206011768442 -0.000000059253 -617.206011771250 -0.000000002808 -617.206011771352 -0.000000000103 -617.206011771378 -0.000000000026 -617.206011771361 0.000000000017 -617.206011771 16 6.138909641818e+02 -3.346200700029e+03 1.158390574115e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739598. IVT= 134188 IEndB= 134188 NGot= 402653184 MDV= 223620927 LenX= 223620927 LenY= 223582850 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= 18915 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182616182. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 7.81D-15 1.00D-09 XBig12= 2.62D+02 6.89D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 7.81D-15 1.00D-09 XBig12= 6.27D+01 1.89D+00. 111 vectors produced by pass 2 Test12= 7.81D-15 1.00D-09 XBig12= 2.09D-01 4.07D-02. 111 vectors produced by pass 3 Test12= 7.81D-15 1.00D-09 XBig12= 3.35D-05 6.39D-04. 48 vectors produced by pass 4 Test12= 7.81D-15 1.00D-09 XBig12= 5.39D-09 8.02D-06. 3 vectors produced by pass 5 Test12= 7.81D-15 1.00D-09 XBig12= 3.55D-13 6.50D-08. 1 vectors produced by pass 6 Test12= 7.81D-15 1.00D-09 XBig12= 2.44D-16 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 9.74D-15 Solved reduced A of dimension 496 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.390 5.409 148.984 -7.971 14.828 119.628 302.081 15.150 242.492 -20.531 45.469 217.034 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1967.600S 2017-07-10T10:11:38.000+02:00 -13.99333 -13.97614 -9.94227 -9.93476 -9.92420 -9.91525 -9.91399 -9.91103 -9.90859 -9.90660 -9.88926 -9.88404 -9.88211 -9.87940 -9.87722 -0.86141 -0.82528 -0.72911 -0.71626 -0.70045 -0.68583 -0.65283 -0.61023 -0.59173 -0.56899 -0.55059 -0.52725 -0.51964 -0.49622 -0.46088 -0.43917 -0.42559 -0.41972 -0.41006 -0.39782 -0.38823 -0.37854 -0.37087 -0.36160 -0.35434 -0.35154 -0.34323 -0.33771 -0.32964 -0.31680 -0.31348 -0.30478 -0.30214 -0.29224 -0.28786 -0.28255 -0.27207 -0.26977 -0.25527 -0.23021 -0.19940 -0.14993 -0.05988 -0.04619 0.07904 0.08546 0.08764 0.09132 0.10028 0.10647 0.11393 0.11479 0.12598 0.12738 0.13426 0.13707 0.13855 0.14709 0.15690 0.16437 0.16858 0.17247 0.17629 0.17835 0.18355 0.18553 0.18799 0.19077 0.19865 0.20187 0.20715 0.21446 0.21957 0.22886 0.23414 0.24110 0.24741 0.25042 0.25556 0.26719 0.26966 0.28011 0.28201 0.28684 0.29105 0.30364 0.31077 0.31532 0.32769 0.32950 0.34219 0.35150 0.35469 0.35894 0.36501 0.37038 0.37089 0.37919 0.39178 0.39618 0.40405 0.40959 0.41677 0.42800 0.43493 0.44532 0.45392 0.45608 0.47527 0.48474 0.49656 0.52331 0.53153 0.55741 0.56188 0.57771 0.58480 0.59750 0.59978 0.62857 0.66024 0.67331 0.70290 0.73207 0.80344 0.83794 0.85758 0.87077 0.87359 0.88743 0.89166 0.91088 0.91995 0.93554 0.96543 0.97311 0.98754 1.00139 1.00725 1.02820 1.04746 1.05540 1.06344 1.08003 1.08536 1.09778 1.10640 1.11328 1.11687 1.13621 1.16626 1.17852 1.19259 1.20255 1.24684 1.25286 1.26508 1.28746 1.36855 1.40444 1.44571 1.46163 1.51135 1.56112 22.35119 22.47945 22.50860 22.53820 22.54073 22.59740 22.62247 22.63010 22.63726 22.66268 22.67640 22.69319 22.73521 31.54573 31.57140 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 37 N N 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 H H -0.107860 -0.032908 -0.378009 -0.332161 -0.334115 -0.501269 -0.362030 -0.362492 0.194595 -0.685711 -0.685294 -0.355274 -0.179737 -0.363819 -0.188306 0.227849 0.207246 0.182283 0.208150 0.181893 0.199267 0.220730 0.222249 0.213543 0.192257 0.214501 0.192863 0.207524 0.209679 0.217890 0.207898 0.207755 0.218255 0.240151 0.235963 0.236779 0.229663 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 N N C C C C C C C C C C C C C -0.107860 -0.032908 0.057086 0.058272 0.047045 -0.058290 0.043770 0.044872 0.194595 -0.050617 -0.051385 -0.115123 0.056226 -0.127040 0.041358 0.00000 3.33630420e-01 5.98765358e-01 4.85288938e-02 1.98389722e+02 5.40911888e+00 1.48983763e+02 -7.97113423e+00 1.48279687e+01 1.19628220e+02 -11.4468 -0.0006 -0.0004 0.0002 0.7355 5.5519 23.5902 27.6103 43.0118 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.4610 27.1577 42.8971 59.8669 69.2509 74.2039 78.5929 94.0322 196.6935 208.0946 219.5232 222.3399 233.5378 239.8321 316.5962 333.0649 350.1367 388.9199 404.4385 457.0397 490.2177 526.3739 600.2400 628.0772 744.0550 745.7676 750.5765 765.2647 778.2181 808.8051 844.2466 868.7878 873.0681 895.6220 898.5073 917.3276 954.4421 959.1437 998.4453 1006.1804 1020.0041 1040.2824 1044.4228 1046.6718 1070.1219 1078.5155 1098.8127 1113.3155 1117.3996 1150.0323 1163.4759 1195.1011 1216.5030 1237.5505 1249.9956 1254.3106 1281.9683 1282.7239 1287.3788 1295.2464 1299.2253 1310.7514 1314.1262 1322.2534 1357.0072 1368.6904 1375.7018 1389.3198 1390.5044 1413.7991 1454.2958 1456.9950 1466.3560 1468.1797 1476.5672 1477.5386 1477.8623 1478.6554 1481.9719 1487.9565 1489.2393 1563.4165 1581.5582 2846.3457 2855.5638 2898.1604 2972.1266 2972.6088 2983.1206 2985.6502 3007.6330 3015.1720 3017.9456 3030.1505 3039.7765 3041.0437 3069.7883 3070.8447 3073.9833 3074.4389 3076.3755 3121.9796 3132.8767 3149.9358 3167.9504 4.2248 3.8526 3.5727 2.9363 3.0714 1.6237 1.6702 3.9153 2.1666 1.9685 2.6089 1.2838 1.3764 2.6094 2.6750 2.7582 2.5455 3.0569 3.4618 3.3085 3.2573 2.8830 5.3597 5.7106 1.0961 1.1133 1.7454 1.5656 1.5954 3.5137 2.7780 1.3632 1.2192 1.5462 1.3481 2.1514 1.5253 4.6647 1.3432 2.0570 3.9443 2.3524 2.6514 2.8588 2.2613 1.9298 1.7076 2.1201 1.8595 1.5684 1.0725 2.1054 1.7105 1.7285 1.4653 1.4131 1.1646 1.3023 1.2081 1.3542 1.7842 1.6035 1.6184 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