Gaussian 09 GINC-KIMIK2034 CBGUSER 000263269 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 418.55459999999977 0 1 AuxInfo=1/0/N:21,16,17,27,24,19,14,18,25,13,20,26,22,23,12,15,1,2,3,8,9,11,10,6,7,4,5/E:(17,18,19)(24,25)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.2,24.1,25.1,26.1,27.1/rA:42ClClClO1O1O1O1N2NNNCC3C3CCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s8;s4s5;s6s7;;s12;s12;s1s2s3s12;s12;s13;s13;s14;s8s18s19;s17;s9;s10s22;s22;s23;s11s25;s24s26;s14;s16;s16;s16;s17;s17;s18;s19;s21;s21;s21;s9;s24;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20987.inp" -scrdir="/scratch/" chk=000263269.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 000263269 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 35 35 35 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 3 3 3 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 5 6 7 8 8 9 9 10 11 12 12 12 12 13 13 14 14 16 16 16 17 17 17 18 18 19 19 21 21 21 22 22 23 24 24 25 25 26 27 15 15 15 10 10 11 11 9 20 22 39 23 26 13 14 15 16 17 18 19 28 29 30 31 21 32 33 20 34 20 35 36 37 38 23 24 25 27 40 26 41 27 42 1.7589 1.7614 1.7655 1.2156 1.2361 1.2204 1.22 1.3787 1.3125 1.3803 1.0512 1.4535 1.4683 1.5314 1.5212 1.5579 1.5325 1.5051 1.3448 1.3369 1.0938 1.0992 1.0978 1.1014 1.5275 1.1136 1.1142 1.4734 1.0954 1.4754 1.0926 1.0971 1.0968 1.0968 1.4363 1.4355 1.4133 1.3687 1.0966 1.3863 1.106 1.427 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 A69 A70 A71 A72 A73 9 8 8 22 4 4 5 6 6 7 13 13 13 14 14 15 12 12 17 12 12 19 1 1 1 2 2 3 12 12 12 29 29 30 13 13 13 21 21 32 13 13 20 14 14 20 8 8 18 17 17 17 36 36 37 9 9 23 10 10 22 22 22 27 23 23 26 11 11 25 24 24 26 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 20 22 39 39 5 23 23 7 26 26 14 15 16 15 16 16 17 18 18 19 28 28 2 3 12 3 12 12 29 30 31 30 31 31 21 32 33 32 33 33 20 34 34 20 35 35 18 19 19 36 37 38 37 38 38 23 24 24 22 25 25 27 40 40 26 41 41 25 27 27 26 42 42 120.5942 118.5465 121.7341 119.7166 123.2736 118.7722 117.9541 124.9736 117.4682 117.5582 112.2214 108.3819 111.2492 106.5448 108.0784 110.2628 118.002 121.1472 120.8334 123.4982 115.1662 121.3349 107.6592 107.5357 110.9143 106.8406 112.3776 111.2731 110.7134 112.5775 112.2471 107.3032 106.6012 107.0702 113.2473 111.1544 108.6325 108.4317 109.7592 105.3137 122.7303 121.4913 115.7783 120.9267 121.28 117.7876 115.6395 128.1677 116.1923 110.89 111.6382 112.1559 107.4492 107.0496 107.4056 119.9323 121.7819 118.2858 123.4138 116.9417 119.6443 121.1908 118.2691 120.54 120.3404 119.2673 120.3923 120.2723 119.1367 120.591 119.9475 121.5321 118.5204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 20 20 9 9 8 8 39 39 4 4 5 5 6 6 7 7 14 14 15 15 16 16 13 13 15 15 16 16 13 13 13 14 14 14 16 16 16 13 13 13 14 14 14 15 15 15 12 12 12 18 18 18 12 12 17 17 12 12 28 28 13 13 13 32 32 32 33 33 33 13 13 34 34 14 14 35 35 9 9 24 24 9 9 23 23 10 10 22 22 22 22 40 40 23 23 41 41 11 11 25 25 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 20 20 22 22 22 22 23 23 23 23 26 26 26 26 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 26 26 26 26 27 27 27 27 22 39 18 19 23 24 23 24 22 25 22 25 25 27 25 27 17 18 17 18 17 18 19 28 19 28 19 28 1 2 3 1 2 3 1 2 3 29 30 31 29 30 31 29 30 31 21 32 33 21 32 33 20 34 20 34 20 35 20 35 36 37 38 36 37 38 36 37 38 8 19 8 19 8 18 8 18 10 25 10 25 27 40 27 40 26 41 26 41 26 42 26 42 11 27 11 27 24 42 24 42 -179.7131 -0.3299 179.5975 -0.6946 -179.3515 0.6111 1.2525 -178.7849 -179.9698 0.1719 0.1381 -179.7201 179.9079 -0.0841 -0.0585 179.9495 166.3812 -15.1276 -76.2377 102.2535 45.1476 -136.3612 14.7529 -164.9391 -103.7186 76.5894 137.7906 -41.9014 -53.4274 67.1386 -173.092 67.5332 -171.9007 -52.1314 -175.4183 -54.8523 64.917 65.8668 -174.0271 -53.1258 -57.7602 62.3459 -176.7528 -173.8528 -53.7467 67.1546 -137.6004 -15.2424 100.1821 43.9034 166.2614 -78.314 1.6528 -178.2344 -179.8987 0.2141 -0.55 -179.6653 179.1237 0.0083 173.796 54.0143 -66.5831 49.9352 -69.8465 169.5561 -64.6168 175.6015 55.0041 -166.8657 13.3902 13.0274 -166.7167 166.389 -13.9044 -14.4656 165.241 0.3129 -179.8325 -179.651 0.2036 179.8786 0.0311 -0.1582 179.9943 179.7102 -0.2409 -0.1537 179.8953 0.0585 -179.9153 179.9026 -0.0712 -179.9403 0.0516 0.0102 -179.9979 179.989 -0.0364 -0.0029 179.9717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 252 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 42 42 42 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= 20910 NPrTT= 104805 LenC2= 15758 LenP2D= 47273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 3.09D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00242 0.00309 0.00529 0.00788 0.00889 0.01119 0.01186 0.01431 0.01486 0.01533 0.01600 0.01627 0.01722 0.01771 0.01824 0.01863 0.01921 0.01936 0.02036 0.02086 0.02122 0.02194 0.02233 0.02270 0.02865 0.03757 0.04939 0.05377 0.05458 0.05475 0.05620 0.05708 0.05811 0.06306 0.08040 0.08952 0.09317 0.09817 0.10094 0.10230 0.13349 0.15135 0.15534 0.15835 0.15953 0.15993 0.15997 0.16004 0.16007 0.16011 0.16025 0.16046 0.16104 0.16213 0.16429 0.17920 0.20583 0.22235 0.22410 0.22511 0.22737 0.23187 0.23501 0.24506 0.24699 0.24767 0.24931 0.24979 0.25003 0.25009 0.25043 0.25135 0.25712 0.26297 0.27456 0.27966 0.28884 0.28953 0.29589 0.29771 0.30042 0.30222 0.32115 0.32393 0.33057 0.33295 0.33475 0.33767 0.33794 0.33838 0.34001 0.34033 0.34046 0.34063 0.34124 0.34332 0.34521 0.34584 0.34734 0.34979 0.36294 0.36865 0.38896 0.40112 0.41087 0.42434 0.46701 0.47073 0.49451 0.49581 0.49989 0.53683 0.57140 0.62674 0.74264 0.82198 0.91207 0.95249 0.97135 RFO step: Lambda=-7.07650471D-08. 1 2 3 0.00187006 0.00000161 0.00000000 0.00000077 0.00000041 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3.51963 3.55094 3.56900 2.43092 2.49376 2.44644 2.44259 2.60905 2.53805 2.60464 1.96933 2.76019 2.78516 2.93496 2.89090 2.99578 2.96224 2.88052 2.59106 2.57289 2.06869 2.08418 2.08523 2.08113 2.91582 2.09222 2.09334 2.75184 2.06625 2.76708 2.07124 2.08693 2.08851 2.08805 2.73290 2.70885 2.66871 2.62948 2.06239 2.64364 2.06535 2.69250 2.06554 2.04709 2.09600 2.19281 1.99436 2.12745 2.08814 2.06759 2.16728 2.05190 2.06400 1.95324 1.95355 1.92566 1.86870 1.85186 1.90702 2.08555 2.09692 2.10012 2.18733 2.01112 2.08384 1.88601 1.87598 1.93388 1.82435 1.98765 1.94941 1.89390 1.93182 1.94940 1.89640 1.90115 1.89032 2.02540 1.90721 1.90127 1.89878 1.89238 1.82861 2.18040 2.09467 2.00809 2.10264 2.06197 2.11834 2.01692 2.22170 2.04437 1.91171 1.95140 1.95417 1.88263 1.87220 1.88867 2.11781 2.10941 2.05596 2.13344 2.03837 2.11138 2.11438 2.04702 2.12178 2.07754 2.09501 2.11064 2.07892 2.08363 2.12063 2.08647 2.12108 2.07564 3.12926 -0.01906 3.13850 -0.02528 -3.13291 0.00823 0.01468 -3.12736 3.13178 -0.00699 -0.00934 3.13508 3.14150 0.00046 0.00039 -3.14065 3.09508 -0.00949 -1.09024 2.08837 1.03737 -2.06721 0.01396 -3.08172 -2.13277 1.05474 2.11524 -0.98043 -0.88658 1.24392 -2.97758 1.25996 -2.89272 -0.83104 -3.02484 -0.89434 1.16734 1.02065 3.10011 -1.07530 -1.09843 0.98102 3.08880 -3.10766 -1.02821 1.07957 -2.92371 -0.76964 1.21872 0.18080 2.33487 -1.95996 -0.02767 3.10655 -3.13194 0.00228 0.01798 -3.10079 3.11189 -0.00688 3.08214 0.99629 -1.12647 0.92368 -1.16217 2.99825 -1.05563 -3.14148 1.01895 -3.10179 0.05964 0.04685 -3.07491 3.11102 -0.05306 -0.05414 3.06496 0.00269 3.14134 -3.13847 0.00018 3.14068 0.00095 -0.00135 -3.14107 3.13947 -0.00156 0.00067 -3.14037 0.00164 -3.13952 3.14128 0.00012 -3.14142 -0.00039 -0.00039 3.14064 3.14028 -0.00174 -0.00075 3.14042 0.00001 -0.00005 0.00002 -0.00007 0.00015 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00003 0.00005 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 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 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 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0.00034 0.00039 0.00047 0.00047 0.00008 0.00004 -0.00005 -0.00009 0.00019 0.00005 0.00015 0.00000 0.00018 0.00017 0.00018 0.00011 0.00010 0.00011 0.00005 0.00004 0.00005 -0.00044 -0.00031 -0.00041 -0.00028 0.00032 0.00018 0.00046 0.00032 0.00017 0.00010 0.00010 0.00004 -0.00010 -0.00008 -0.00003 -0.00002 -0.00007 -0.00007 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00002 -0.00003 0.00002 0.00000 0.00004 0.00002 0.00007 -0.00034 0.00006 -0.00010 0.00027 -0.00004 -0.00005 0.00002 0.00001 -0.00002 0.00001 0.00007 0.00023 0.00008 -0.00007 -0.00010 0.00010 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00007 0.00001 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00004 0.00002 0.00001 -0.00004 0.00000 -0.00005 0.00000 0.00008 0.00005 -0.00001 -0.00003 -0.00004 0.00004 0.00000 0.00006 -0.00003 -0.00003 0.00002 -0.00007 -0.00007 0.00006 -0.00002 0.00008 0.00011 -0.00007 -0.00004 0.00004 0.00000 -0.00004 0.00005 -0.00002 -0.00014 0.00015 0.00003 -0.00006 -0.00005 0.00002 0.00007 0.00000 -0.00001 -0.00003 -0.00003 -0.00008 -0.00005 0.00012 0.00008 -0.00003 0.00009 -0.00003 -0.00006 -0.00001 -0.00005 0.00007 -0.00003 0.00005 -0.00002 -0.00001 0.00005 0.00004 -0.00001 -0.00001 -0.00007 -0.00001 0.00002 -0.00001 0.00006 -0.00009 0.00002 0.00000 -0.00001 0.00001 -0.00007 0.00003 0.00004 -0.00006 -0.00003 0.00009 -0.00004 0.00000 0.00004 0.00087 0.00216 0.00085 0.00089 0.00070 0.00085 -0.00045 -0.00030 -0.00013 -0.00015 0.00004 0.00002 -0.00001 0.00002 -0.00008 -0.00005 0.00099 0.00099 0.00103 0.00104 0.00104 0.00104 -0.00136 -0.00136 -0.00133 -0.00132 -0.00144 -0.00144 -0.00031 -0.00033 -0.00015 -0.00029 -0.00030 -0.00013 -0.00024 -0.00025 -0.00008 -0.00052 -0.00054 -0.00052 -0.00050 -0.00052 -0.00050 -0.00060 -0.00062 -0.00060 0.00043 0.00050 0.00039 0.00043 0.00049 0.00039 -0.00002 -0.00018 -0.00002 -0.00018 0.00068 0.00003 0.00068 0.00002 -0.00048 -0.00049 -0.00047 -0.00044 -0.00046 -0.00044 -0.00051 -0.00052 -0.00050 -0.00072 -0.00076 -0.00057 -0.00060 0.00039 0.00043 0.00107 0.00110 0.00023 0.00025 0.00009 0.00011 -0.00022 -0.00024 -0.00008 -0.00010 -0.00002 -0.00003 -0.00004 -0.00005 -0.00003 -0.00001 0.00000 0.00001 -0.00004 -0.00007 -0.00004 -0.00006 0.00008 0.00006 0.00010 0.00009 3.51970 3.55060 3.56905 2.43082 2.49403 2.44640 2.44254 2.60907 2.53807 2.60462 1.96934 2.76026 2.78539 2.93504 2.89083 2.99567 2.96235 2.88053 2.59104 2.57291 2.06870 2.08417 2.08521 2.08113 2.91575 2.09223 2.09334 2.75186 2.06627 2.76708 2.07123 2.08693 2.08849 2.08804 2.73288 2.70886 2.66875 2.62950 2.06240 2.64361 2.06535 2.69245 2.06554 2.04718 2.09605 2.19280 1.99432 2.12741 2.08818 2.06759 2.16734 2.05188 2.06397 1.95326 1.95349 1.92560 1.86876 1.85185 1.90710 2.08566 2.09684 2.10009 2.18737 2.01111 2.08380 1.88606 1.87596 1.93374 1.82451 1.98769 1.94935 1.89385 1.93184 1.94947 1.89640 1.90114 1.89029 2.02537 1.90713 1.90121 1.89889 1.89246 1.82858 2.18049 2.09464 2.00803 2.10263 2.06192 2.11842 2.01689 2.22175 2.04435 1.91170 1.95146 1.95421 1.88263 1.87220 1.88860 2.11779 2.10943 2.05596 2.13350 2.03828 2.11140 2.11439 2.04700 2.12179 2.07748 2.09504 2.11067 2.07886 2.08360 2.12072 2.08643 2.12108 2.07568 3.13013 -0.01690 3.13935 -0.02439 -3.13221 0.00908 0.01423 -3.12767 3.13166 -0.00714 -0.00930 3.13510 3.14149 0.00048 0.00032 -3.14070 3.09608 -0.00850 -1.08920 2.08941 1.03841 -2.06616 0.01260 -3.08307 -2.13410 1.05342 2.11380 -0.98187 -0.88689 1.24360 -2.97773 1.25967 -2.89303 -0.83117 -3.02508 -0.89459 1.16726 1.02013 3.09956 -1.07582 -1.09893 0.98050 3.08830 -3.10826 -1.02883 1.07897 -2.92328 -0.76914 1.21911 0.18122 2.33536 -1.95957 -0.02769 3.10636 -3.13196 0.00209 0.01866 -3.10076 3.11257 -0.00685 3.08167 0.99580 -1.12694 0.92324 -1.16263 2.99782 -1.05613 3.14118 1.01845 -3.10251 0.05888 0.04628 -3.07551 3.11141 -0.05264 -0.05308 3.06606 0.00292 -3.14159 -3.13838 0.00030 3.14046 0.00071 -0.00143 -3.14117 3.13945 -0.00159 0.00062 -3.14042 0.00161 -3.13954 3.14128 0.00013 -3.14146 -0.00046 -0.00043 3.14057 3.14035 -0.00168 -0.00065 3.14051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000015 0.009418 0.001870 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.071372e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 5 6 7 8 8 9 9 10 11 12 12 12 12 13 13 14 14 16 16 16 17 17 17 18 18 19 19 21 21 21 22 22 23 24 24 25 25 26 27 15 15 15 10 10 11 11 9 20 22 39 23 26 13 14 15 16 17 18 19 28 29 30 31 21 32 33 20 34 20 35 36 37 38 23 24 25 27 40 26 41 27 42 1.8625 1.8791 1.8886 1.2864 1.3196 1.2946 1.2926 1.3807 1.3431 1.3783 1.0421 1.4606 1.4738 1.5531 1.5298 1.5853 1.5676 1.5243 1.3711 1.3615 1.0947 1.1029 1.1035 1.1013 1.543 1.1072 1.1077 1.4562 1.0934 1.4643 1.0961 1.1044 1.1052 1.1049 1.4462 1.4335 1.4122 1.3915 1.0914 1.399 1.0929 1.4248 1.093 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A68 A69 A70 A71 A72 A73 9 8 8 22 4 4 5 6 6 7 13 13 13 14 14 15 12 12 17 12 12 19 1 1 1 2 2 3 12 12 12 29 29 30 13 13 13 21 21 32 13 13 20 14 14 20 8 8 18 17 17 17 36 36 37 9 9 23 10 10 22 22 22 27 23 23 26 11 11 25 24 24 26 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 20 22 39 39 5 23 23 7 26 26 14 15 16 15 16 16 17 18 18 19 28 28 2 3 12 3 12 12 29 30 31 30 31 31 21 32 33 32 33 33 20 34 34 20 35 35 18 19 19 36 37 38 37 38 38 23 24 24 22 25 25 27 40 40 26 41 41 25 27 27 26 42 42 117.2899 120.0922 125.6385 114.2683 121.8941 119.6416 118.4643 124.1761 117.5654 118.2585 111.9125 111.9304 110.3325 107.0684 106.1039 109.2641 119.4933 120.1444 120.3281 125.325 115.2285 119.3953 108.0606 107.4859 110.8029 104.5277 113.8842 111.693 108.5123 110.6852 111.6925 108.6558 108.928 108.3072 116.0471 109.2752 108.9345 108.792 108.4257 104.7718 124.9279 120.0156 115.0552 120.4726 118.1421 121.372 115.5611 127.2939 117.1336 109.5329 111.8072 111.9657 107.867 107.2694 108.2126 121.3415 120.8605 117.798 122.2369 116.7899 120.973 121.1453 117.2854 121.5692 119.0344 120.035 120.9306 119.1134 119.3831 121.5034 119.5458 121.529 118.9252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 20 20 9 9 8 8 39 39 4 4 5 5 6 6 7 7 14 14 15 15 16 16 13 13 15 15 16 16 13 13 13 14 14 14 16 16 16 13 13 13 14 14 14 15 15 15 12 12 12 18 18 18 12 12 17 17 12 12 28 28 13 13 13 32 32 32 33 33 33 13 13 34 34 14 14 35 35 9 9 24 24 9 9 23 23 10 10 22 22 22 22 40 40 23 23 41 41 11 11 25 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 20 20 22 22 22 22 23 23 23 23 26 26 26 26 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 26 26 26 26 27 27 27 22 39 18 19 23 24 23 24 22 25 22 25 25 27 25 27 17 18 17 18 17 18 19 28 19 28 19 28 1 2 3 1 2 3 1 2 3 29 30 31 29 30 31 29 30 31 21 32 33 21 32 33 20 34 20 34 20 35 20 35 36 37 38 36 37 38 36 37 38 8 19 8 19 8 18 8 18 10 25 10 25 27 40 27 40 26 41 26 41 26 42 26 42 11 27 11 27 24 42 24 179.2935 -1.0921 179.8226 -1.4487 -179.5028 0.4715 0.8411 -179.1847 179.4379 -0.4004 -0.5351 179.6267 179.9948 0.0264 0.0224 -179.946 177.3352 -0.544 -62.466 119.6548 59.437 -118.4423 0.7996 -176.5693 -122.199 60.4321 121.1943 -56.1746 -50.7971 71.2716 -170.6028 72.1904 -165.7409 -47.6154 -173.3106 -51.2419 66.8836 58.479 177.623 -61.6103 -62.9355 56.2085 176.9752 -178.056 -58.912 61.8547 -167.5165 -44.0971 69.8273 10.3588 133.7782 -112.2974 -1.5856 177.992 -179.447 0.1306 1.0303 -177.6621 178.2984 -0.394 176.5938 57.0834 -64.5419 52.923 -66.5875 171.7872 -60.4829 180.0066 58.3813 -177.7194 3.417 2.6844 -176.1793 178.2483 -3.0404 -3.1022 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 418.55459999999977 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3.956557 3.984420 2.448218 5.851270 4.634581 2.641929 2.700602 9.757693 9.454733 8.598657 10.675728 10.689397 10.723120 8.215676 7.265896 6.960224 10.705010 3.476828 2.175774 3.934976 1.092938 2.173333 3.457006 9.010132 10.237349 11.041543 11.614473 11.449367 11.273114 8.237076 6.602828 11.769343 10.312662 10.246505 4.685491 5.026010 0.000000 9.433333 11.441005 11.298533 6.078255 6.161842 2.424602 3.980415 4.863490 4.615027 5.380340 2.696581 9.127569 8.168812 8.568146 10.122425 10.118377 8.954655 6.801732 7.290543 6.194169 8.352186 3.460234 3.921430 2.172918 3.438991 2.175158 1.093039 9.409976 9.641333 10.855957 10.738629 9.801060 9.515941 6.247277 7.255480 9.242640 7.921795 7.692004 5.477141 2.534409 4.340724 0.000000 0.3393099 0.0558028 0.0507944 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= 297 297 297 297 297 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 20910 NPrTT= 104805 LenC2= 15542 LenP2D= 46573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 3.27D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 295 295 295 295 295 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2516.16027872259 -2515.71803354410 0.442245178489 -2511.46642223643 4.251611307669 -2516.53833916685 -5.071916930415 -2516.76355087141 -0.225211704560 -2516.75259177491 0.010959096497 -2516.75485057887 -0.002258803959 -2516.83761462410 -0.082764045225 -2516.84072838431 -0.003113760212 -2516.84143128055 -0.000702896244 -2516.84159606120 -0.000164780648 -2516.84166216625 -0.000066105049 -2516.84166750298 -0.000005336735 -2516.84170998591 -0.000042482924 -2516.84171997643 -0.000009990522 -2516.84171764826 0.000002328166 -2516.84172045983 -0.000002811565 -2516.84172066836 -0.000000208529 -2516.84172068188 -0.000000013526 -2516.84172068244 -0.000000000561 -2516.84172068258 -0.000000000133 -2516.84172068260 -0.000000000026 -2516.84172068256 0.000000000041 -2516.84172068 23 2.509831449319e+03 -1.178596418071e+04 3.832444543975e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337450 IEndB= 337450 NGot= 939524096 MDV= 939308587 LenX= 939308587 LenY= 939203170 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.27747592e+00 -9.77194340e-01 9.16256348e-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 38 39 40 41 42 17 17 17 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.040510242 -0.001124595 -0.034937657 -0.043280445 -0.026682354 -0.019428109 -0.016010316 0.051909719 0.008323213 0.078633100 0.059907259 0.009284858 -0.088745982 0.025019435 0.024448254 0.013404150 -0.090939187 -0.035987259 0.069055996 0.068934289 0.014009828 0.021187277 -0.013043348 -0.005437924 -0.017653756 0.003242582 0.003737320 0.007350788 -0.065239390 -0.025980227 -0.065336013 0.019895733 0.018345711 0.007378208 0.000096807 0.003729112 -0.016864469 0.002243802 0.005196279 -0.019352372 0.003514783 0.004993744 0.007077124 -0.009059182 0.021308982 -0.011938917 -0.002404026 0.009029659 -0.012082862 -0.005695327 -0.006362711 0.025972889 0.003880216 0.002784762 0.030152965 -0.007047155 -0.001888292 -0.024711589 -0.000066442 0.003079881 0.001090838 -0.007890620 0.001727391 -0.003534834 0.009407525 0.004460497 0.010278049 -0.020720291 -0.009796208 -0.023680881 0.001668344 0.004562735 0.008288801 0.016525988 0.004737139 -0.018085635 -0.007034274 0.000376980 0.022756958 -0.006598681 -0.006215943 0.000947342 0.001246826 0.000832335 0.004069727 -0.000627311 0.001897504 0.000049059 0.004720479 -0.000718802 -0.000567896 0.002887026 0.000089783 0.008690117 -0.003736139 -0.003571129 -0.001068100 -0.001414613 0.003690567 0.000007925 0.001113999 -0.000729061 -0.001402112 0.005114386 0.002238412 -0.003720827 -0.003595133 -0.001607118 0.000399380 0.001724715 0.005134006 0.004347077 -0.002276411 -0.001435179 0.012329644 -0.010057388 -0.005815456 0.000808926 0.004457780 0.001554286 -0.005730992 -0.005353329 -0.000974880 -0.001018583 0.003093504 0.001312721 0.090939187 0.022847037 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2516.89533495604 -2516.89535814664 -0.000023190600 -2516.89535804150 0.000000105149 -2516.89535821722 -0.000000175722 -2516.89535827358 -0.000000056365 -2516.89535831260 -0.000000039023 -2516.89535831698 -0.000000004375 -2516.89535831749 -0.000000000511 -2516.89535831753 -0.000000000037 -2516.89535831758 -0.000000000051 -2516.89535832 10 2.507871650225e+03 -1.161319583185e+04 3.747304718241e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337450 IEndB= 337450 NGot= 939524096 MDV= 939308587 LenX= 939308587 LenY= 939203170 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.739234 -100.738150 -100.737522 -18.817999 -18.817236 -18.802731 -18.802408 -14.228753 -14.214610 -14.098960 -14.068802 -10.100954 -10.013458 -10.003279 -9.994720 -9.988924 -9.983638 -9.964011 -9.958765 -9.957137 -9.955536 -9.950559 -9.949581 -9.933195 -9.927848 -9.924962 -9.906870 -9.218193 -9.216882 -9.216346 -7.044619 -7.043451 -7.042785 -7.029921 -7.029838 -7.028692 -7.028316 -7.028155 -7.027962 -1.123445 -1.111553 -0.981380 -0.965128 -0.956320 -0.878188 -0.860289 -0.826844 -0.800608 -0.779633 -0.778003 -0.777191 -0.745973 -0.743907 -0.724030 -0.691449 -0.677116 -0.654376 -0.639909 -0.622722 -0.606486 -0.587358 -0.566225 -0.559075 -0.552914 -0.525722 -0.511340 -0.497132 -0.486965 -0.486737 -0.483524 -0.476894 -0.472281 -0.467988 -0.451156 -0.449999 -0.436963 -0.431662 -0.429748 -0.427774 -0.423327 -0.420972 -0.418559 -0.408339 -0.402156 -0.380743 -0.375845 -0.370968 -0.364837 -0.363736 -0.356706 -0.338426 -0.334632 -0.326881 -0.321469 -0.319087 -0.318064 -0.305666 -0.292635 -0.291332 -0.289112 -0.287147 -0.283015 -0.281219 -0.273618 -0.269204 -0.268233 -0.261640 -0.260323 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6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74388 1.22396 0.97508 1.01056 1.09755 0.90389 1.79862 1.80279 1.78510 0.22751 0.22712 0.22899 0.87227 0.92611 0.69567 0.83625 0.92622 0.59662 0.74387 1.22396 0.97513 1.01034 1.09615 0.90524 1.78549 1.79812 1.80302 0.22904 0.22753 0.22709 0.69955 0.86577 0.92898 0.60985 0.82173 0.94407 0.74387 1.22396 0.97503 1.01075 1.09423 0.90936 1.80177 1.78220 1.80261 0.22732 0.22946 0.22722 0.91163 0.65584 0.92270 0.92173 0.53153 0.93664 1.13277 0.85881 0.99284 0.93371 1.08048 1.14526 1.05927 0.28701 0.32820 0.36656 1.13271 0.85890 0.98054 0.94324 0.89425 1.31210 1.09438 0.19055 0.44954 0.41632 1.13276 0.85882 0.99133 0.92913 1.35233 0.89546 1.03716 0.44367 0.20247 0.36756 1.13277 0.85882 0.99171 0.92986 1.13761 1.09304 1.05417 0.32768 0.30656 0.37330 1.15990 0.83002 0.89723 0.81610 0.90144 1.06183 0.89903 -0.00222 0.22419 0.29032 1.15917 0.83098 0.83114 0.76245 0.94831 1.01548 1.12627 0.12836 0.19942 0.42567 1.15964 0.83050 0.89024 0.65266 0.93696 0.99534 0.97950 0.05553 0.16812 0.30788 1.15965 0.83048 0.89322 0.64561 0.99732 0.94755 0.96738 0.16744 0.06960 0.30571 1.17441 0.81383 0.72451 0.57162 0.85329 0.87509 0.83405 0.04176 0.00860 -0.00354 1.17448 0.81388 0.75352 0.41365 0.92499 0.86115 0.74988 -0.18126 -0.19246 0.16172 1.17446 0.81389 0.75640 0.51276 0.91665 0.91496 0.73772 -0.02413 0.12096 0.21260 1.17505 0.81349 0.72299 0.99313 0.77278 0.73635 0.80936 0.20142 0.22461 0.19740 1.17425 0.81424 0.72432 0.71783 0.91450 0.94432 0.84410 0.19117 0.22485 0.13345 1.17423 0.81420 0.72170 0.65147 0.90069 0.85197 0.93057 0.19171 0.05255 0.20915 1.17434 0.81386 0.74687 0.62249 0.92258 0.93060 0.77710 0.17609 0.17420 0.24982 1.17434 0.81400 0.74916 0.56537 0.94097 0.90728 0.78077 0.13831 0.07891 0.23233 1.17436 0.81392 0.76762 0.40387 0.87911 0.92182 0.78450 -0.03469 -0.12027 0.18746 1.17423 0.81433 0.72317 0.70254 0.91603 0.86856 0.92413 0.21279 0.15513 0.21732 1.17438 0.81399 0.77080 0.31288 0.84639 0.93842 0.79141 -0.04103 -0.07482 0.16686 1.17428 0.81397 0.75578 0.36595 0.93627 0.77781 0.88780 -0.13461 -0.06737 0.22771 1.17432 0.81409 0.75161 0.55578 0.94943 0.90357 0.78080 0.05730 0.07764 0.22484 1.17436 0.81397 0.75584 0.61405 0.94055 0.94776 0.73337 0.16516 0.16639 0.18562 1.17434 0.81401 0.76404 0.36332 0.79219 0.93636 0.86238 -0.09092 -0.27424 0.21143 1.17441 0.81400 0.75782 0.57743 0.91848 0.95460 0.73289 0.09400 0.13815 0.20610 0.51185 0.21990 0.50727 0.24780 0.50747 0.25039 0.50861 0.24936 0.51198 0.26450 0.50701 0.24401 0.51263 0.21197 0.51422 0.24201 0.51020 0.25879 0.50985 0.26797 0.51094 0.26823 0.46445 0.17085 0.50670 0.19364 0.49617 0.16784 0.50492 0.20178 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 38 39 40 41 42 Cl Cl Cl O O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.121809 0.105084 0.092170 -0.184892 -0.272539 -0.210710 -0.205517 -0.077828 -0.427251 0.023635 0.016039 0.106389 0.520455 -0.136270 -0.646590 -0.683038 -0.498240 -0.587946 -0.381449 0.222285 -0.708235 0.300731 0.262429 -0.289375 -0.497069 0.447096 -0.367860 0.268253 0.244929 0.242139 0.242031 0.223511 0.248981 0.275401 0.243766 0.231008 0.222188 0.220828 0.364698 0.299660 0.335997 0.293296 0.00000 -3.34416034e+00 -1.17327667e+00 8.52959027e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.5000 -2.9822 2.1680 9.2652 -227.9749 -184.9231 -177.4501 6.8805 -7.7181 -0.2137 -31.1922 11.8596 19.3326 6.8805 -7.7181 -0.2137 -83.1773 -94.0135 92.6324 42.2168 -14.0377 122.2604 129.5648 -9.7730 26.2017 -27.9732 -25244.6261 -3212.6476 -928.5014 1062.3432 -129.3202 210.8657 -86.3230 -186.1561 -66.5076 -4304.5654 -3713.4242 -681.8146 -75.9031 -82.2764 107.6352 0 -2516.8953583 7.667E-9 2.982E-5 -23.1906456,8.8173136,14.3733321,5.1154578,-5.7382037,-0.1588917 C01 [X(C16H15Cl3N4O4)] -3.3441603 -1.1732767 0.852959 @ 0.000008525 -0.000001593 -0.000007663 0.000055321 0.000013351 0.000001731 0.000011814 0.000021672 0.000009898 -0.000050242 -0.000044779 0.000003887 -0.000137968 0.000047116 0.000026068 -0.000013155 0.000020489 0.000000795 -0.000024748 -0.000015907 -0.000005470 -0.000006757 0.000003442 0.000010125 0.000019283 -0.000009593 -0.000027348 0.000200279 0.000029991 -0.000030951 0.000090122 -0.000022531 -0.000003192 0.000017173 0.000041181 0.000024093 -0.000006578 -0.000025978 0.000000456 -0.000011249 -0.000013585 -0.000007400 -0.000065795 -0.000051205 0.000000015 -0.000006770 0.000007053 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418.55459999999977 AuxInfo=1/0/N:21,16,17,27,24,19,14,18,25,13,20,26,22,23,12,15,1,2,3,8,9,11,10,6,7,4,5/E:(17,18,19)(24,25)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.2,24.1,25.1,26.1,27.1/rA:42ClClClO1O1O1O1N2NNNCC3C3CCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s8;s4s5;s6s7;;s12;s12;s1s2s3s12;s12;s13;s13;s14;s8s18s19;s17;s9;s10s22;s22;s23;s11s25;s24s26;s14;s16;s16;s16;s17;s17;s18;s19;s21;s21;s21;s9;s24;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000263269 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H15Cl3N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 418.55459999999977 0 1 AuxInfo=1/0/N:21,16,17,27,24,19,14,18,25,13,20,26,22,23,12,15,1,2,3,8,9,11,10,6,7,4,5/E:(17,18,19)(24,25)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.2,24.1,25.1,26.1,27.1/rA:42ClClClO1O1O1O1N2NNNCC3C3CCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s8;s4s5;s6s7;;s12;s12;s1s2s3s12;s12;s13;s13;s14;s8s18s19;s17;s9;s10s22;s22;s23;s11s25;s24s26;s14;s16;s16;s16;s17;s17;s18;s19;s21;s21;s21;s9;s24;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22233.inp" -scrdir="/scratch/" chk=000263269-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 000263269 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 35 35 35 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 3 3 3 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000193 0.000044 0.078931 0.026228 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.307950e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2841.1241631696 324 744 324 111 111 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 42 42 42 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 0 0 0 0 0 418.55459999999977 AuxInfo=1/0/N:21,16,17,27,24,19,14,18,25,13,20,26,22,23,12,15,1,2,3,8,9,11,10,6,7,4,5/E:(17,18,19)(24,25)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.2,24.1,25.1,26.1,27.1/rA:42ClClClO1O1O1O1N2NNNCC3C3CCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s8;s4s5;s6s7;;s12;s12;s1s2s3s12;s12;s13;s13;s14;s8s18s19;s17;s9;s10s22;s22;s23;s11s25;s24s26;s14;s16;s16;s16;s17;s17;s18;s19;s21;s21;s21;s9;s24;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.028182 0.000000 3.024853 2.979653 0.000000 9.187585 11.398625 9.711480 0.000000 7.085674 9.155796 7.485044 2.278172 0.000000 11.534592 13.699548 13.287202 6.280526 7.176903 0.000000 11.849280 14.147798 13.249375 4.805025 6.319852 2.286193 0.000000 5.089316 6.866605 6.511121 5.607620 3.880006 6.970031 7.373630 0.000000 5.852250 7.838288 7.002294 4.227278 2.595344 6.384935 6.407234 1.380650 0.000000 8.059202 10.234483 8.720571 1.286386 1.319642 6.063393 5.033036 4.323425 2.942813 0.000000 11.057144 13.288468 12.617284 5.030022 6.108278 1.294599 1.292563 6.488362 5.687622 4.922680 0.000000 2.842425 2.907979 2.879843 8.739829 6.489848 11.294756 11.584943 4.325626 5.187333 7.559625 10.783356 0.000000 3.150724 3.464197 4.282920 8.813449 6.682384 10.459348 11.030485 3.662014 4.826601 7.557595 10.103073 1.553115 0.000000 3.298455 4.215926 3.037162 7.372937 5.099075 10.560927 10.590204 3.719829 4.220654 6.249367 9.908147 1.529796 2.554566 0.000000 1.862507 1.879077 1.888633 9.569561 7.325314 12.273459 12.534089 5.396799 6.199440 8.432941 11.753989 1.585296 2.600857 2.505412 0.000000 4.240083 3.186983 3.327687 9.587319 7.347494 12.274202 12.542696 5.387544 6.204877 8.450300 11.758881 1.567552 2.561496 2.475446 2.571016 0.000000 3.797727 3.232814 5.055449 10.244950 8.160126 11.330221 12.126903 4.871943 6.148578 8.974418 11.114710 2.658335 1.524308 3.974835 3.240950 3.170179 0.000000 3.720598 4.761301 5.185020 7.777881 5.774253 9.088913 9.699488 2.369004 3.638400 6.498274 8.748008 2.535938 1.371131 2.822286 3.650215 3.604204 2.512815 0.000000 3.871735 5.338457 4.265383 6.172277 3.932275 9.224506 9.230202 2.516181 2.864142 4.994340 8.550756 2.569563 2.915449 1.361515 3.614717 3.578801 4.438952 2.491908 0.000000 4.067433 5.611383 5.247953 6.353997 4.318838 8.311474 8.640110 1.343080 2.326037 5.082707 7.801503 2.988754 2.507370 2.453545 4.115378 4.093631 3.891803 1.456211 1.464278 0.000000 4.970767 4.679754 6.562026 10.563410 8.648568 10.771067 11.830279 4.979417 6.348708 9.278115 10.723735 4.026005 2.601901 5.139119 4.724559 4.493854 1.542988 2.910501 5.281125 4.352637 0.000000 7.046026 9.133390 8.353841 3.702502 2.861729 5.036049 5.055920 2.390445 1.378317 2.545277 4.309309 6.529572 6.038450 5.598928 7.527802 7.533092 7.257148 4.759293 4.241913 3.593914 7.245644 0.000000 8.051825 10.241519 9.127723 2.376291 2.390027 4.791750 4.179477 3.724458 2.462684 1.460628 3.769679 7.590336 7.288262 6.473241 8.537434 8.549013 8.584412 6.072072 5.125717 4.788446 8.656768 1.446189 0.000000 7.569147 9.586042 9.211482 4.841711 4.290456 4.164616 4.808869 2.806106 2.445709 3.826451 3.775710 7.130152 6.343291 6.449501 8.144752 8.143051 7.342489 4.980888 5.145537 4.148570 7.032936 1.433460 2.465732 0.000000 9.307298 11.550155 10.518109 2.737087 3.645769 3.632960 2.767723 4.877955 3.748893 2.446883 2.477021 8.930036 8.520884 7.862072 9.878833 9.889354 9.741125 7.246617 6.507567 6.053253 9.663448 2.487559 1.412222 2.842045 0.000000 9.657414 11.856514 11.154904 4.135955 4.809941 2.369415 2.376303 5.049062 4.213809 3.734377 1.473843 9.323806 8.688544 8.434374 10.301684 10.306815 9.755812 7.345522 7.076967 6.348405 9.461364 2.835492 2.422631 2.433420 1.398956 0.000000 8.872820 10.952646 10.569908 5.020802 5.082190 2.773600 3.663353 4.197536 3.717073 4.288557 2.502590 8.521427 7.707873 7.821521 9.520623 9.520078 8.647392 6.340018 6.502216 5.539820 8.223058 2.460536 2.828960 1.391463 2.463797 1.424808 0.000000 3.774892 4.481618 2.591305 7.529070 5.266273 11.291199 11.134526 4.630556 4.906731 6.516366 10.550638 2.228509 3.541381 1.094705 2.802888 2.738454 4.859526 3.915765 2.124908 3.447560 6.121988 6.266759 6.962853 7.256131 8.373184 9.082124 8.597808 0.000000 5.021007 4.215305 4.280953 9.213240 7.043729 11.763512 12.041693 5.072172 5.858996 8.082082 11.258654 2.184365 2.767828 2.709333 3.524073 1.102898 3.449692 3.503981 3.496098 3.894246 4.499605 7.127124 8.134135 7.707576 9.436877 9.829525 9.051817 3.064582 0.000000 4.579737 3.469555 2.863452 9.724324 7.476647 12.926561 13.025549 6.058230 6.700253 8.664582 12.324021 2.212878 3.525025 2.685237 2.803930 1.103456 4.202108 4.504662 3.928973 4.755860 5.578005 8.055044 8.940927 8.809102 10.317776 10.860742 10.183094 2.483523 1.792370 0.000000 4.531774 2.747881 3.776043 10.611329 8.378012 12.971899 13.379477 6.117489 7.065319 9.447920 12.535723 2.224012 2.841210 3.459207 2.842568 1.101284 2.879015 4.070279 4.538298 4.848447 4.199229 8.365275 9.459709 8.850614 10.772204 11.098929 10.221214 3.761840 1.793655 1.787141 0.000000 4.432702 3.074961 5.060033 10.861182 8.729384 12.163220 12.914409 5.634306 6.857811 9.608610 11.923935 2.817163 2.159519 4.240552 3.431427 2.745038 1.107157 3.297243 4.909542 4.573424 2.169614 8.010840 9.300558 8.159760 10.489795 10.553657 9.473793 4.975799 3.023319 3.755562 2.144009 0.000000 3.291102 2.659589 4.850894 10.761545 8.662145 11.885859 12.684253 5.468148 6.714711 9.500418 11.675519 2.993730 2.155562 4.365694 3.000702 3.681294 1.107748 3.174256 4.936031 4.479562 2.165274 7.828290 9.138916 7.922026 10.299543 10.321547 9.217656 5.172726 4.215957 4.576438 3.297565 1.754514 0.000000 4.441150 5.443315 6.200121 8.114632 6.289445 8.617883 9.471627 2.509056 3.888071 6.829512 8.424845 3.538542 2.139036 3.912639 4.559625 4.492477 2.713000 1.093414 3.456593 2.159793 2.488697 4.768150 6.175989 4.666519 7.206344 7.095520 5.944666 5.005815 4.308033 5.467404 4.802387 3.591634 3.388865 0.000000 4.639246 6.255903 4.751093 5.265045 2.991580 8.977545 8.724149 2.852253 2.646632 4.164370 8.176104 3.540741 4.010716 2.112527 4.460078 4.401414 5.533662 3.501183 1.096053 2.239748 6.341722 3.944711 4.549813 5.083404 5.960669 6.716677 6.356967 2.415840 4.252817 4.556371 5.432059 5.975388 6.020045 4.377199 0.000000 5.642897 4.911028 7.167408 11.665903 9.750511 11.665469 12.821452 6.077009 7.449064 10.380666 11.686862 4.818554 3.531141 6.065469 5.341470 5.104375 2.177128 4.000412 6.322973 5.448710 1.104358 8.321006 9.740132 8.043675 10.718728 10.462233 9.187838 6.992825 5.171510 6.162023 4.590645 2.452405 2.495640 3.576933 7.395777 0.000000 5.679268 5.411848 7.028432 10.240512 8.396432 10.317636 11.389493 4.733312 6.073643 8.967979 10.282135 4.283192 2.877616 5.223146 5.281340 4.561565 2.206637 2.911251 5.223620 4.229888 1.105193 6.903751 8.305555 6.648976 9.272067 9.042018 7.806104 6.213643 4.296927 5.664404 4.371023 2.575621 3.101795 2.386666 6.224116 1.786055 0.000000 4.855572 5.152931 6.894428 10.259085 8.445075 10.113218 11.256459 4.665163 6.039555 8.976743 10.121071 4.444747 2.934801 5.395306 5.023642 5.210450 2.208432 2.882491 5.344747 4.243959 1.104946 6.823040 8.254023 6.488505 9.187069 8.900507 7.623523 6.434576 5.255124 6.267728 5.044034 3.102337 2.518923 2.210835 6.367784 1.779049 1.790447 0.000000 5.819884 7.818440 6.595898 3.739053 1.743314 7.031708 6.738954 2.160767 1.042124 2.486534 6.191276 5.119534 5.075244 3.913627 6.068063 6.086252 6.510827 4.070501 2.586696 2.626701 6.923662 2.041203 2.574745 3.349021 3.980668 4.738631 4.500686 4.396693 5.783452 6.416911 7.041020 7.139247 7.042989 4.546891 1.995445 8.027283 6.687574 6.705614 0.000000 7.067102 8.931658 8.871512 5.805726 4.943126 4.842836 5.788600 2.428954 2.649369 4.701077 4.671357 6.606580 5.639776 6.143424 7.628270 7.620802 6.495235 4.270703 4.935703 3.716570 6.057977 2.163385 3.444094 1.091369 3.933080 3.436672 2.171937 7.056439 7.205390 8.385411 8.228398 7.339148 7.079050 3.785377 5.108017 7.037759 5.683219 5.477566 3.677140 0.000000 10.112502 12.399016 11.176695 2.382801 3.956557 3.984420 2.448217 5.851269 4.634580 2.641929 2.700603 9.757692 9.454732 8.598657 10.675727 10.689397 10.723120 8.215676 7.265896 6.960224 10.705009 3.476828 2.175773 3.934976 1.092937 2.173332 3.457005 9.010132 10.237349 11.041543 11.614473 11.449367 11.273114 8.237075 6.602827 11.769342 10.312661 10.246505 4.685491 5.026009 0.000000 9.433333 11.441004 11.298533 6.078255 6.161842 2.424602 3.980415 4.863490 4.615026 5.380340 2.696581 9.127569 8.168812 8.568147 10.122424 10.118377 8.954656 6.801732 7.290543 6.194170 8.352186 3.460235 3.921430 2.172919 3.438991 2.175157 1.093039 9.409977 9.641334 10.855958 10.738628 9.801061 9.515941 6.247277 7.255480 9.242640 7.921795 7.692005 5.477141 2.534409 4.340724 0.000000 C16H15Cl3N4O4 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 0 0 0 0 0 418.55459999999977 AuxInfo=1/0/N:21,16,17,27,24,19,14,18,25,13,20,26,22,23,12,15,1,2,3,8,9,11,10,6,7,4,5/E:(17,18,19)(24,25)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.2,24.1,25.1,26.1,27.1/rA:42ClClClO1O1O1O1N2NNNCC3C3CCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s8;s4s5;s6s7;;s12;s12;s1s2s3s12;s12;s13;s13;s14;s8s18s19;s17;s9;s10s22;s22;s23;s11s25;s24s26;s14;s16;s16;s16;s17;s17;s18;s19;s21;s21;s21;s9;s24;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3393099 0.0558028 0.0507944 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= 20910 NPrTT= 104805 LenC2= 15542 LenP2D= 46573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 3.27D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 295 296 296 296 297 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2516.17571855020 -2515.08149436786 1.094224182341 -2514.11216549175 0.969328876112 -2514.49336625204 -0.381200760290 -2516.63895540161 -2.145589149574 -2516.65236425991 -0.013408858295 -2516.54140959742 0.110954662485 -2516.87294322036 -0.331533622941 -2516.88762289801 -0.014679677643 -2516.89414443674 -0.006521538736 -2516.89495311411 -0.000808677372 -2516.89522634141 -0.000273227294 -2516.89536343821 -0.000137096803 -2516.89538271565 -0.000019277436 -2516.89538694291 -0.000004227268 -2516.89534918912 0.000037753794 -2516.89535903659 -0.000009847473 -2516.89532584017 0.000033196423 -2516.89535931678 -0.000033476606 -2516.89536206895 -0.000002752174 -2516.89536208745 -0.000000018496 -2516.89536209326 -0.000000005813 -2516.89536209415 -0.000000000892 -2516.89536209428 -0.000000000125 -2516.89536209435 -0.000000000071 -2516.89536209 25 2.507871447492e+03 -1.161319555313e+04 3.747304580379e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 337978 IEndB= 337978 NGot= 939524096 MDV= 939308059 LenX= 939308059 LenY= 939202642 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523348 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.36D-14 1.00D-09 XBig12= 3.94D+03 4.86D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.36D-14 1.00D-09 XBig12= 1.47D+03 9.71D+00. 126 vectors produced by pass 2 Test12= 2.36D-14 1.00D-09 XBig12= 4.20D+00 2.55D-01. 126 vectors produced by pass 3 Test12= 2.36D-14 1.00D-09 XBig12= 5.28D-03 6.10D-03. 108 vectors produced by pass 4 Test12= 2.36D-14 1.00D-09 XBig12= 1.84D-06 1.25D-04. 30 vectors produced by pass 5 Test12= 2.36D-14 1.00D-09 XBig12= 1.34D-10 1.17D-06. 3 vectors produced by pass 6 Test12= 2.36D-14 1.00D-09 XBig12= 4.22D-14 2.91D-08. 1 vectors produced by pass 7 Test12= 2.36D-14 1.00D-09 XBig12= 1.22D-16 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 646 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 357.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 650.713 -8.600 281.985 37.297 13.742 140.636 1455.786 -47.175 693.779 113.350 53.283 241.987 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6455S Tue Mar 6 20:36:07 2018 -100.73924 -100.73815 -100.73753 -18.81800 -18.81724 -18.80273 -18.80241 -14.22875 -14.21461 -14.09896 -14.06880 -10.10096 -10.01345 -10.00328 -9.99472 -9.98892 -9.98364 -9.96401 -9.95876 -9.95715 -9.95554 -9.95056 -9.94958 -9.93320 -9.92785 -9.92496 -9.90687 -9.21820 -9.21688 -9.21635 -7.04463 -7.04345 -7.04279 -7.02993 -7.02984 -7.02869 -7.02832 -7.02816 -7.02797 -1.12344 -1.11155 -0.98138 -0.96513 -0.95632 -0.87819 -0.86029 -0.82684 -0.80061 -0.77964 -0.77801 -0.77719 -0.74598 -0.74391 -0.72403 -0.69145 -0.67711 -0.65438 -0.63991 -0.62272 -0.60649 -0.58736 -0.56622 -0.55907 -0.55292 -0.52572 -0.51134 -0.49713 -0.48696 -0.48674 -0.48352 -0.47689 -0.47228 -0.46799 -0.45116 -0.45000 -0.43697 -0.43167 -0.42975 -0.42777 -0.42333 -0.42097 -0.41856 -0.40834 -0.40216 -0.38074 -0.37585 -0.37097 -0.36484 -0.36374 -0.35671 -0.33843 -0.33463 -0.32688 -0.32147 -0.31909 -0.31807 -0.30567 -0.29264 -0.29133 -0.28911 -0.28714 -0.28301 -0.28122 -0.27362 -0.26920 -0.26823 -0.26164 -0.26032 -0.25124 -0.24152 -0.21368 -0.15679 -0.14416 -0.12168 -0.10144 -0.08293 -0.06969 -0.06124 -0.05283 -0.04466 0.02727 0.03063 0.04297 0.06366 0.06781 0.06950 0.07075 0.08406 0.09275 0.09895 0.10422 0.10987 0.11276 0.11743 0.12293 0.13149 0.13513 0.13696 0.13952 0.14648 0.14796 0.15079 0.15589 0.16016 0.16897 0.17319 0.17486 0.18133 0.18655 0.19210 0.19948 0.21061 0.21919 0.22413 0.23037 0.23475 0.24559 0.24962 0.25255 0.25816 0.26192 0.27028 0.27218 0.28898 0.29057 0.29289 0.29663 0.30138 0.30494 0.30868 0.31763 0.32276 0.33203 0.33972 0.34361 0.34893 0.35281 0.35459 0.35827 0.36436 0.36593 0.37027 0.37364 0.37482 0.38571 0.39241 0.40675 0.40880 0.41633 0.42560 0.43142 0.43581 0.44799 0.45548 0.45727 0.46631 0.47531 0.48498 0.48731 0.48980 0.50919 0.52101 0.52896 0.53717 0.54452 0.54702 0.55279 0.56507 0.56878 0.57190 0.58134 0.58693 0.58992 0.59575 0.60466 0.61054 0.61394 0.62648 0.62962 0.63759 0.65520 0.65877 0.66598 0.67033 0.67666 0.68017 0.68377 0.70397 0.71630 0.71845 0.73016 0.73615 0.73815 0.75633 0.76332 0.78828 0.80423 0.81330 0.82627 0.84273 0.86014 0.86808 0.88495 0.89224 0.90781 0.91947 0.92866 0.94659 0.95185 0.96357 0.97191 0.97592 0.98642 1.01067 1.03288 1.03791 1.05802 1.06260 1.06983 1.07698 1.07946 1.09222 1.09632 1.10570 1.12921 1.15311 1.18679 1.19935 1.22649 1.24395 1.25951 1.28452 1.30628 1.33181 1.34654 1.38029 1.40945 1.41355 1.47072 1.47421 1.53813 1.57376 1.60911 1.74303 1.77793 5.84338 5.84621 5.86086 5.88311 5.89124 5.89571 5.89741 5.90117 5.92546 8.59305 8.72776 8.77377 22.20905 22.30398 22.44634 22.51683 22.52147 22.54228 22.56269 22.57522 22.60213 22.60962 22.64150 22.66374 22.66725 22.69675 22.72643 22.75171 31.32187 31.35042 31.46945 31.53698 41.44311 41.44641 41.53772 41.56339 217.47356 217.61381 217.66667 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 38 39 40 41 42 Cl Cl Cl O O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.121797 0.105094 0.092194 -0.184887 -0.272546 -0.210712 -0.205522 -0.077846 -0.427276 0.023638 0.016017 0.106464 0.520341 -0.136276 -0.646600 -0.683139 -0.498167 -0.587923 -0.381519 0.222316 -0.708222 0.300752 0.262436 -0.289480 -0.497162 0.447243 -0.367871 0.268286 0.244943 0.242164 0.242053 0.223497 0.248963 0.275406 0.243796 0.231004 0.222185 0.220826 0.364711 0.299703 0.336018 0.293303 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl Cl O O O O N N N N C C C C C C C C C C C C C C C C 0.121797 0.105094 0.092194 -0.184887 -0.272546 -0.210712 -0.205522 -0.077846 -0.062566 0.023638 0.016017 0.106464 0.520341 0.132011 -0.646600 0.046021 -0.025708 -0.312517 -0.137723 0.222316 -0.034207 0.300752 0.262436 0.010223 -0.161144 0.447243 -0.074568 0.00000 -3.29645358e+00 1.20014832e+00 -9.90511823e-01 6.50713303e+02 -8.60032973e+00 2.81984913e+02 3.72965001e+01 1.37421182e+01 1.40636486e+02 -4.9766 -3.1347 0.0012 0.0019 0.0024 3.1043 11.3226 19.6380 32.7751 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.1439 19.2014 32.7386 36.5611 43.9258 58.2427 75.3210 81.2497 99.3236 125.1389 132.9407 142.4570 161.4719 173.5315 177.3347 187.8311 196.7408 213.4185 231.1891 255.6328 261.7893 273.6127 274.8512 296.1363 304.8998 312.5260 323.2135 327.2988 368.6086 375.5318 385.2248 398.5442 436.5859 444.8517 455.7568 489.9948 506.1081 513.0044 526.6604 547.4990 570.4394 611.5845 642.6924 648.7460 656.9049 669.5558 704.2457 705.0775 718.5518 722.4591 726.5400 752.4146 766.1257 774.8505 794.8588 847.8370 854.6552 863.1273 889.1389 891.8632 901.1585 917.6275 948.2898 963.3610 977.7448 983.7833 1010.2773 1039.9449 1048.2737 1053.5950 1079.1734 1085.3957 1098.6416 1108.8656 1121.9811 1136.1828 1162.2725 1181.0372 1210.4028 1232.8062 1251.2588 1269.0652 1293.0047 1301.5931 1327.6943 1346.9150 1357.9543 1370.2777 1378.5642 1394.1419 1396.5500 1403.1342 1439.8113 1448.3452 1464.7283 1476.6347 1479.0441 1481.5908 1491.7036 1508.2074 1521.8467 1583.2221 1610.1123 1620.4985 1663.4760 2983.7553 2985.6625 3003.9447 3024.6668 3082.6266 3085.2671 3105.6445 3117.0476 3127.3941 3160.0708 3167.6980 3179.9297 3188.3059 3199.2187 3199.9458 10.2290 9.8549 11.3089 7.6162 5.0279 13.6511 11.1954 2.3546 6.2902 8.0790 7.1732 4.3368 5.5036 6.2078 11.4207 5.6584 4.1677 2.0362 2.6931 3.4372 4.4521 3.6083 2.2296 3.8005 5.5342 3.8955 5.6753 4.5185 10.5782 9.9694 4.7743 8.4837 5.0313 3.9765 3.1030 6.5441 5.8071 3.6559 4.7427 3.0802 5.4454 6.2530 7.0390 7.3367 3.3947 8.6994 7.6662 7.8041 5.5232 5.0083 6.8933 12.2458 5.9945 1.3629 1.7583 5.2813 1.2811 1.3120 3.2913 6.6163 2.7787 1.3985 1.8330 1.4080 1.3053 2.5277 1.3186 2.7274 4.1441 1.9294 2.1185 2.0198 3.9940 2.2576 2.7397 1.3602 6.0261 2.3491 5.7544 1.8148 1.3449 1.1422 1.6272 2.1020 3.8396 2.6523 2.7933 2.8636 1.4371 1.7097 1.3286 3.1092 1.1038 6.0396 1.0555 1.0925 2.4240 1.1507 1.0885 4.3292 3.4202 4.1802 7.5282 7.3650 6.9117 1.0606 1.0360 1.0344 1.0965 1.1004 1.0993 1.1008 1.1002 1.0871 1.0957 1.0903 1.0893 1.0919 1.0817 1.0934 0.0007 0.0021 0.0071 0.0060 0.0057 0.0273 0.0374 0.0092 0.0366 0.0745 0.0747 0.0519 0.0845 0.1101 0.2116 0.1176 0.0950 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