Gaussian 09 GINC-KIMIK2070 CBGUSER 000183327 EM64L-G09RevD.01 15-Oct-2017 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 309.6683999999998 0 1 AuxInfo=1/0/N:9,10,11,12,17,23,21,22,18,19,7,8,14,16,20,15,13,1,3,6,5,4,2/E:(1,2,3,4)(7,8)(9,10)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.2,21.2,22.2/rA:47ClNNN2N2N2CCCCCCC3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s7;s7;s8;s8;s2s4s5;s3;s3s4s6;s14;s14;s16;s16;s1s5s6;s18;s19;s21s22;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s3;s17;s17;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26506.inp" -scrdir="/scratch/" chk=000183327.chk nprocshared=4 mem=3GB #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 000183327 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 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 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R44 R45 R46 R47 R48 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 16 16 17 17 17 18 18 19 19 21 21 22 22 23 20 7 8 13 14 15 39 13 15 13 20 15 20 9 10 24 11 12 25 26 27 28 29 30 31 32 33 34 35 36 37 16 17 38 18 19 40 41 42 21 43 22 44 23 45 23 46 47 1.7237 1.509 1.5128 1.3743 1.4915 1.3761 1.0216 1.3943 1.3808 1.4069 1.3564 1.4037 1.3579 1.5288 1.529 1.1296 1.5282 1.5282 1.1288 1.0946 1.1006 1.0957 1.0954 1.0945 1.1079 1.0947 1.103 1.0945 1.0946 1.0947 1.1029 1.5214 1.5302 1.1297 1.4005 1.4031 1.0977 1.0983 1.0963 1.3987 1.0885 1.3961 1.1 1.3978 1.0887 1.3992 1.0886 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 7 7 8 14 14 15 13 13 15 2 2 2 9 9 10 2 2 2 11 11 12 7 7 7 26 26 27 7 7 7 29 29 30 8 8 8 32 32 33 8 8 8 35 35 36 2 2 4 3 3 3 16 16 17 3 3 4 14 14 18 14 14 14 40 40 41 16 16 21 16 16 22 1 1 5 18 18 23 19 19 23 21 21 22 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 8 13 13 15 39 39 15 20 20 9 10 24 10 24 24 11 12 25 12 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 4 5 5 16 17 38 17 38 38 4 6 6 18 19 19 40 41 42 41 42 42 21 43 43 22 44 44 5 6 6 23 45 45 23 46 46 22 47 47 114.9315 122.6304 122.4361 122.7934 117.7777 117.9231 116.7454 116.0132 114.0446 111.3695 111.1664 105.1599 112.6035 108.0786 108.0824 111.1788 111.132 105.04 112.5019 108.3215 108.3096 110.9971 111.819 111.7427 107.2401 108.0762 106.7282 111.7506 110.9827 111.775 108.1414 106.802 107.1541 110.9737 111.5978 112.0951 106.8228 108.2095 106.8878 112.0747 110.9793 111.605 108.213 106.8721 106.8438 119.5254 118.7117 121.7628 108.8621 108.5367 108.4317 113.4818 109.0886 108.3273 120.2017 115.5192 124.2502 122.1208 118.3336 119.5343 110.5266 111.0808 113.0845 107.5785 107.2422 107.0745 120.0937 120.3899 119.5164 120.281 119.7074 120.0049 116.2655 116.5701 127.1644 120.2091 119.8091 119.9816 120.0489 119.9656 119.985 119.8274 120.1015 120.0706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 8 8 8 13 13 13 7 7 7 13 13 13 7 7 8 8 15 15 15 39 39 39 14 14 39 39 15 15 13 13 20 20 13 13 20 20 15 15 2 2 2 10 10 10 24 24 24 2 2 2 9 9 9 24 24 24 2 2 2 12 12 12 25 25 25 2 2 2 11 11 11 25 25 25 3 3 17 17 38 38 3 3 3 16 16 16 38 38 38 14 14 19 19 14 14 18 18 16 16 43 43 16 16 44 44 18 18 45 45 19 19 46 46 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 15 15 15 15 13 13 15 15 13 13 20 20 15 15 20 20 9 9 9 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 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 9 10 24 9 10 24 11 12 25 11 12 25 4 5 4 5 16 17 38 16 17 38 4 6 4 6 2 5 3 6 2 4 1 6 3 4 1 5 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 18 19 18 19 18 19 40 41 42 40 41 42 40 41 42 21 43 21 43 22 44 22 44 23 45 23 45 23 46 23 46 22 47 22 47 21 47 21 47 -118.5241 115.0282 -1.6995 61.9688 -64.4789 178.7935 -116.7326 117.1261 0.2155 62.7756 -63.3658 179.7236 0.1944 -179.9078 -179.276 0.6218 91.8647 -144.1718 -26.6988 -73.8316 50.1318 167.6049 7.8249 -174.0487 173.5017 -8.3719 -178.9971 1.1083 176.2107 -1.7437 179.9754 -0.1292 179.5858 -0.3606 -176.7528 1.2882 179.8763 -0.1773 171.2617 -69.0282 50.5398 -63.0836 56.6265 176.1944 56.2291 175.9392 -64.4928 -50.9884 -171.789 68.6491 -176.753 62.4464 -57.1155 63.9364 -56.8641 -176.426 170.3594 -70.6209 49.2408 -64.2608 54.7589 174.6206 55.4334 174.453 -65.6852 -49.1949 -170.3077 70.6377 -174.6003 64.2869 -54.7677 65.6986 -55.4142 -174.4688 87.6417 -91.1341 -33.3361 147.8881 -154.2082 27.016 -177.7228 62.94 -57.4819 -56.5622 -175.8994 63.6787 64.7375 -54.5997 -175.0216 -179.5934 0.3834 -0.8319 179.1449 179.6034 0.5401 0.7951 -178.2683 0.314 -179.8668 -179.663 0.1562 -0.2376 -179.9727 178.823 -0.9121 0.248 179.9848 -179.571 0.1659 -0.2859 179.9772 179.4492 -0.2878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 282 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 47 47 47 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= 18145 NPrTT= 90654 LenC2= 15839 LenP2D= 49022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 8.89D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00176 0.00293 0.00359 0.00387 0.00396 0.00427 0.00588 0.00692 0.01012 0.01400 0.01448 0.01761 0.01869 0.01903 0.02052 0.02087 0.02107 0.02112 0.02117 0.02120 0.02133 0.02172 0.02178 0.03706 0.03999 0.04157 0.04246 0.04688 0.04843 0.05009 0.05349 0.05450 0.05481 0.05495 0.05545 0.05578 0.05583 0.05645 0.05699 0.05757 0.05792 0.05830 0.06007 0.06218 0.06349 0.06991 0.14237 0.15086 0.15647 0.15749 0.15932 0.15949 0.15982 0.15990 0.16000 0.16001 0.16002 0.16003 0.16008 0.16011 0.16017 0.16024 0.16051 0.16058 0.16083 0.16202 0.16218 0.18402 0.18551 0.18857 0.19280 0.20073 0.21705 0.21877 0.22007 0.22149 0.22783 0.23651 0.24911 0.25001 0.25057 0.25353 0.26566 0.27885 0.28622 0.29611 0.29664 0.29714 0.29779 0.29932 0.30499 0.30647 0.30863 0.31148 0.32025 0.32232 0.32646 0.32956 0.33400 0.33639 0.33695 0.33885 0.33993 0.34115 0.34169 0.34194 0.34274 0.34280 0.34293 0.34303 0.34318 0.34404 0.34739 0.34877 0.34969 0.34996 0.35257 0.35680 0.41470 0.42053 0.42116 0.43116 0.43995 0.44656 0.45135 0.45787 0.45962 0.48354 0.48892 0.50602 0.51632 0.52901 0.54047 0.64010 RFO step: Lambda=-4.09265316D-08. 1 2 0.00090135 0.00000030 0.00000020 0.00000011 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 R44 R45 R46 R47 R48 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 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 3.45750 2.84915 2.85634 2.59175 2.79715 2.58506 1.93202 2.60655 2.57780 2.63707 2.53126 2.63304 2.53568 2.92325 2.92302 2.09071 2.92277 2.92300 2.09129 2.08964 2.08006 2.08812 2.08805 2.08936 2.08047 2.08955 2.07932 2.08871 2.08874 2.08953 2.07973 2.90390 2.92136 2.09245 2.67643 2.68559 2.08814 2.08484 2.08820 2.67339 2.06855 2.66592 2.07218 2.66857 2.07095 2.67464 2.07073 2.07049 2.04546 2.11943 2.11828 2.17203 2.08736 2.02085 2.02559 1.99706 1.96183 1.96930 1.96378 1.81418 1.96882 1.86583 1.86919 1.96848 1.96464 1.81101 1.96555 1.86984 1.87211 1.90841 1.93125 1.93407 1.90125 1.88854 1.89953 1.93523 1.91141 1.93136 1.88808 1.89817 1.89870 1.90653 1.93007 1.93673 1.89888 1.88745 1.90331 1.93705 1.90803 1.92920 1.88751 1.90321 1.89797 2.08400 2.05851 2.14067 1.90709 1.93274 1.83389 2.00931 1.89631 1.87569 2.08494 2.01294 2.18528 2.13833 2.07626 2.06832 1.93988 1.90618 1.94692 1.88427 1.89509 1.88980 2.10683 2.09736 2.07900 2.11023 2.08020 2.09274 2.01265 2.01467 2.25587 2.09999 2.08896 2.09423 2.09647 2.09153 2.09519 2.08453 2.09959 2.09906 -2.04818 1.98292 -0.03331 1.09915 -1.15294 3.11402 -2.03592 1.99969 -0.01855 1.09993 -1.14764 3.11731 0.01217 -3.12644 -3.12344 0.02113 2.50038 -1.55176 0.46841 -0.72715 1.50389 -2.75912 -0.05742 3.09269 -3.11603 0.03408 3.13164 -0.01309 -3.12663 0.00555 -3.13260 0.01208 3.13909 -0.00342 3.13474 0.00222 3.13731 -0.00336 3.00471 -1.18429 0.92447 -1.02899 1.06520 -3.10923 1.02104 3.11524 -1.05919 -0.94670 -3.02898 1.16119 3.08414 1.00187 -1.09115 1.03609 -1.04619 -3.13921 3.00275 -1.19110 0.92342 -1.03334 1.05600 -3.11267 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0.00004 -0.00012 0.00002 0.00004 -0.00005 0.00002 0.00000 -0.00004 0.00002 -0.00009 0.00003 -0.00002 0.00002 0.00004 0.00001 -0.00005 0.00009 -0.00002 -0.00005 0.00001 0.00004 -0.00002 0.00000 0.00003 -0.00001 -0.00005 0.00003 -0.00003 0.00000 0.00001 0.00004 -0.00005 0.00000 0.00003 -0.00003 0.00002 0.00001 0.00010 -0.00002 -0.00001 -0.00009 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00007 -0.00002 0.00004 0.00005 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00005 0.00000 0.00002 -0.00003 0.00000 0.00003 -0.00003 0.00033 0.00022 0.00033 0.00041 0.00030 0.00041 0.00073 0.00065 0.00072 0.00065 0.00057 0.00063 -0.00065 -0.00077 -0.00056 -0.00068 0.00058 0.00058 0.00054 0.00073 0.00073 0.00069 0.00021 0.00016 0.00006 0.00002 -0.00025 -0.00013 0.00004 0.00009 0.00024 0.00012 0.00031 -0.00008 0.00000 -0.00005 -0.00034 0.00005 0.00046 0.00038 0.00040 0.00063 0.00055 0.00057 0.00051 0.00044 0.00045 0.00022 0.00027 0.00022 0.00012 0.00017 0.00013 0.00014 0.00019 0.00014 -0.00031 -0.00026 -0.00033 -0.00022 -0.00017 -0.00024 -0.00026 -0.00021 -0.00028 -0.00029 -0.00030 -0.00022 -0.00037 -0.00039 -0.00031 -0.00036 -0.00037 -0.00029 -0.00117 -0.00110 -0.00118 -0.00112 -0.00105 -0.00098 0.00064 0.00064 0.00065 0.00065 0.00066 0.00066 0.00056 0.00056 0.00057 0.00015 0.00020 0.00009 0.00014 -0.00017 -0.00015 -0.00011 -0.00009 -0.00003 0.00002 -0.00007 -0.00003 0.00006 0.00002 0.00004 0.00000 -0.00002 0.00009 -0.00006 0.00005 0.00000 -0.00011 0.00005 -0.00006 -0.00004 -0.00001 0.00002 0.00004 0.00005 0.00002 -0.00001 0.00003 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00006 0.00003 -0.00006 0.00002 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00004 0.00001 -0.00003 0.00000 0.00004 -0.00001 -0.00001 -0.00015 0.00007 0.00008 -0.00009 0.00002 0.00008 0.00005 0.00004 -0.00002 0.00000 0.00013 -0.00010 0.00003 0.00003 -0.00012 0.00005 0.00008 -0.00010 0.00005 -0.00003 -0.00007 0.00000 -0.00005 0.00002 -0.00003 0.00002 0.00003 0.00000 -0.00004 0.00009 -0.00002 -0.00004 0.00000 0.00005 0.00000 0.00001 0.00001 -0.00001 -0.00005 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00005 0.00001 0.00006 -0.00007 -0.00003 0.00003 0.00007 -0.00001 0.00000 -0.00005 0.00002 0.00001 -0.00002 0.00002 -0.00003 0.00002 -0.00005 -0.00002 0.00004 0.00003 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00004 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00034 0.00018 0.00032 0.00042 0.00026 0.00040 0.00091 0.00073 0.00084 0.00083 0.00065 0.00076 -0.00053 -0.00078 -0.00044 -0.00070 0.00034 0.00033 0.00033 0.00054 0.00053 0.00052 0.00023 -0.00001 0.00004 -0.00020 -0.00043 -0.00016 -0.00005 0.00022 0.00032 0.00005 0.00024 0.00000 0.00009 -0.00016 -0.00019 0.00005 0.00034 0.00028 0.00030 0.00056 0.00049 0.00051 0.00044 0.00038 0.00040 0.00025 0.00029 0.00026 0.00010 0.00015 0.00012 0.00013 0.00017 0.00014 -0.00034 -0.00030 -0.00036 -0.00014 -0.00010 -0.00016 -0.00022 -0.00019 -0.00024 -0.00017 -0.00019 -0.00012 -0.00036 -0.00038 -0.00031 -0.00030 -0.00032 -0.00025 -0.00087 -0.00076 -0.00088 -0.00077 -0.00080 -0.00070 0.00064 0.00064 0.00066 0.00061 0.00062 0.00063 0.00057 0.00057 0.00059 0.00013 0.00021 0.00003 0.00011 -0.00018 -0.00017 -0.00008 -0.00007 0.00002 0.00004 -0.00006 -0.00003 0.00008 0.00001 0.00007 0.00000 -0.00002 0.00006 -0.00004 0.00004 -0.00003 -0.00011 0.00004 -0.00004 3.45746 2.84913 2.85636 2.59179 2.79721 2.58508 1.93201 2.60658 2.57783 2.63707 2.53126 2.63305 2.53568 2.92325 2.92302 2.09073 2.92279 2.92300 2.09130 2.08962 2.08006 2.08811 2.08806 2.08935 2.08045 2.08953 2.07931 2.08871 2.08873 2.08953 2.07972 2.90387 2.92130 2.09248 2.67637 2.68560 2.08814 2.08484 2.08820 2.67343 2.06854 2.66589 2.07220 2.66854 2.07095 2.67468 2.07072 2.07048 2.04530 2.11951 2.11836 2.17195 2.08738 2.02093 2.02564 1.99710 1.96181 1.96930 1.96391 1.81408 1.96885 1.86586 1.86907 1.96853 1.96472 1.81091 1.96560 1.86981 1.87203 1.90841 1.93120 1.93409 1.90123 1.88856 1.89956 1.93523 1.91136 1.93145 1.88806 1.89813 1.89870 1.90657 1.93007 1.93674 1.89889 1.88744 1.90327 1.93708 1.90802 1.92920 1.88752 1.90323 1.89791 2.08401 2.05857 2.14060 1.90706 1.93277 1.83396 2.00931 1.89631 1.87564 2.08495 2.01294 2.18526 2.13835 2.07623 2.06834 1.93983 1.90616 1.94696 1.88430 1.89511 1.88977 2.10682 2.09736 2.07900 2.11022 2.08017 2.09278 2.01264 2.01466 2.25588 2.09998 2.08893 2.09427 2.09647 2.09155 2.09516 2.08453 2.09961 2.09904 -2.04784 1.98309 -0.03299 1.09957 -1.15268 3.11442 -2.03501 2.00042 -0.01771 1.10077 -1.14699 3.11806 0.01164 -3.12722 -3.12389 0.02043 2.50072 -1.55143 0.46874 -0.72661 1.50442 -2.75860 -0.05719 3.09268 -3.11598 0.03388 3.13121 -0.01324 -3.12667 0.00577 -3.13228 0.01213 3.13933 -0.00342 3.13483 0.00205 3.13712 -0.00331 3.00505 -1.18401 0.92478 -1.02844 1.06569 -3.10871 1.02149 3.11561 -1.05879 -0.94646 -3.02869 1.16145 3.08425 1.00202 -1.09104 1.03622 -1.04602 -3.13907 3.00241 -1.19140 0.92306 -1.03348 1.05590 -3.11283 1.02072 3.11009 -1.05863 -0.93505 -3.01563 1.17901 3.09886 1.01828 -1.07027 1.04597 -1.03461 -3.12316 2.30306 -0.86421 0.11568 -3.05159 -1.98817 1.12774 3.02344 0.94633 -1.14198 -1.08576 3.12031 1.03200 1.02937 -1.04775 -3.13606 3.11644 -0.02765 0.00042 3.13951 -3.11785 0.02950 -0.00090 -3.13673 -0.00023 3.13971 -3.13934 0.00059 0.00119 -3.14085 3.13698 -0.00506 0.00050 3.14038 -3.13943 0.00045 -0.00098 -3.14086 3.14106 0.00118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000009 0.003782 0.000901 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.605326e-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 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 16 16 17 17 17 18 18 19 19 21 21 22 22 23 20 7 8 13 14 15 39 13 15 13 20 15 20 9 10 24 11 12 25 26 27 28 29 30 31 32 33 34 35 36 37 16 17 38 18 19 40 41 42 21 43 22 44 23 45 23 46 47 1.8296 1.5077 1.5115 1.3715 1.4802 1.368 1.0224 1.3793 1.3641 1.3955 1.3395 1.3933 1.3418 1.5469 1.5468 1.1064 1.5467 1.5468 1.1067 1.1058 1.1007 1.105 1.105 1.1056 1.1009 1.1057 1.1003 1.1053 1.1053 1.1057 1.1005 1.5367 1.5459 1.1073 1.4163 1.4212 1.105 1.1033 1.105 1.4147 1.0946 1.4107 1.0966 1.4121 1.0959 1.4154 1.0958 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 7 7 8 14 14 15 13 13 15 2 2 2 9 9 10 2 2 2 11 11 12 7 7 7 26 26 27 7 7 7 29 29 30 8 8 8 32 32 33 8 8 8 35 35 36 2 2 4 3 3 3 16 16 17 3 3 4 14 14 18 14 14 14 40 40 41 16 16 21 16 16 22 1 1 5 18 18 23 19 19 23 21 21 22 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 8 13 13 15 39 39 15 20 20 9 10 24 10 24 24 11 12 25 12 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 4 5 5 16 17 38 17 38 38 4 6 6 18 19 19 40 41 42 41 42 42 21 43 43 22 44 44 5 6 6 23 45 45 23 46 46 22 47 47 117.196 121.4346 121.3685 124.4483 119.597 115.7862 116.0577 114.4233 112.4043 112.8327 112.5165 103.9446 112.8053 106.9044 107.0968 112.7854 112.5658 103.7633 112.6179 107.1339 107.2637 109.3436 110.6523 110.8139 108.9339 108.2056 108.8351 110.8804 109.5155 110.6589 108.1788 108.7569 108.7878 109.236 110.5849 110.9664 108.7978 108.1431 109.0517 110.9847 109.3219 110.5349 108.1466 109.0457 108.7454 119.4041 117.944 122.6516 109.2684 110.7379 105.0739 115.1253 108.6506 107.4692 119.458 115.3327 125.2072 122.5173 118.961 118.5058 111.1472 109.2159 111.5502 107.9608 108.5806 108.2774 120.7122 120.1697 119.1179 120.9074 119.1864 119.9053 115.3162 115.4322 129.2516 120.3208 119.6885 119.9907 120.119 119.8358 120.0453 119.4348 120.2977 120.2674 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 8 8 8 13 13 13 7 7 7 13 13 13 7 7 8 8 15 15 15 39 39 39 14 14 39 39 15 15 13 13 20 20 13 13 20 20 15 15 2 2 2 10 10 10 24 24 24 2 2 2 9 9 9 24 24 24 2 2 2 12 12 12 25 25 25 2 2 2 11 11 11 25 25 25 3 3 17 17 38 38 3 3 3 16 16 16 38 38 38 14 14 19 19 14 14 18 18 16 16 43 43 16 16 44 44 18 18 45 45 19 19 46 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 15 15 15 15 13 13 15 15 13 13 20 20 15 15 20 20 9 9 9 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 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 9 10 24 9 10 24 11 12 25 11 12 25 4 5 4 5 16 17 38 16 17 38 4 6 4 6 2 5 3 6 2 4 1 6 3 4 1 5 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 18 19 18 19 18 19 40 41 42 40 41 42 40 41 42 21 43 21 43 22 44 22 44 23 45 23 45 23 46 23 46 22 47 22 47 21 47 21 -117.352 113.6128 -1.9084 62.9769 -66.0584 178.4205 -116.6498 114.5739 -1.0629 63.0215 -65.7547 178.6085 0.6972 -179.1319 -178.9602 1.2107 143.2611 -88.9094 26.838 -41.6629 86.1666 -158.086 -3.2897 177.1979 -178.5351 1.9525 179.4295 -0.7498 -179.1426 0.318 -179.4847 0.6921 179.8567 -0.1959 179.6073 0.127 179.7549 -0.1924 172.1569 -67.8547 52.9683 -58.9569 61.0314 -178.1456 58.5015 178.4898 -60.6872 -54.2421 -173.5476 66.531 176.7084 57.4029 -62.5185 59.3635 -59.942 -179.8634 172.0448 -68.245 52.9078 -59.2059 60.5043 -178.3429 58.4958 178.206 -60.6412 -53.5647 -172.7719 67.5591 177.572 58.3648 -61.3042 59.9469 -59.2602 -178.9293 132.0057 -49.4719 6.6783 -174.7993 -113.8677 64.6547 173.1936 54.1836 -65.4686 -62.2446 178.7454 59.0932 58.9458 -60.0642 -179.7163 178.5513 -1.5966 0.0225 179.8746 -178.6295 1.7003 -0.0474 -179.7176 -0.0142 179.8894 -179.8679 0.0357 0.0639 -179.9578 179.7318 -0.2899 0.0297 179.9271 -179.8735 0.0238 -0.0543 -179.9517 179.9674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 309.6683999999998 AuxInfo=1/0/N:9,10,11,12,17,23,21,22,18,19,7,8,14,16,20,15,13,1,3,6,5,4,2/E:(1,2,3,4)(7,8)(9,10)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.2,21.2,22.2/rA:47ClNNN2N2N2CCCCCCC3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s7;s7;s8;s8;s2s4s5;s3;s3s4s6;s14;s14;s16;s16;s1s5s6;s18;s19;s21s22;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s3;s17;s17;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.014823 0.000000 4.978475 4.778695 0.000000 4.459542 2.391968 2.389958 0.000000 2.623017 2.392882 4.130584 2.447143 0.000000 2.628457 4.173922 2.351232 2.461357 2.430903 0.000000 6.413443 1.509017 5.107373 2.875730 3.804692 5.159376 0.000000 5.242042 1.512829 6.147718 3.801767 2.861986 5.133675 2.547629 0.000000 6.883397 2.509136 4.883441 3.033203 4.411196 5.339061 1.528839 3.617309 0.000000 6.893635 2.506270 4.982947 3.070154 4.421453 5.375003 1.529046 3.585241 2.544071 0.000000 5.000863 2.508908 6.603627 4.399087 3.029252 5.308375 3.599038 1.528220 4.894071 4.147875 0.000000 5.004068 2.508180 6.579120 4.410138 3.027577 5.312145 3.601713 1.528190 4.197040 4.877855 2.541339 0.000000 3.922150 1.374344 3.634919 1.394282 1.406881 2.799732 2.530323 2.531366 3.114162 3.130973 3.116958 3.120891 0.000000 6.371718 5.125396 1.491549 2.884024 5.129970 3.756700 5.008248 6.612624 4.601577 4.652352 7.194250 7.212164 4.277461 0.000000 3.907220 3.626445 1.376130 1.380757 2.756593 1.403651 4.255973 4.893956 4.286523 4.338895 5.300643 5.301842 2.362892 2.518300 0.000000 6.960601 5.664667 2.450829 3.593844 5.751458 4.439138 5.462964 7.119538 5.371241 4.684447 7.462751 7.960360 4.900913 1.521383 3.311381 0.000000 7.340109 6.396209 2.453060 4.190495 6.338338 4.745002 6.209874 7.875564 5.507564 5.975597 8.577741 8.313204 5.554944 1.530222 3.685284 2.551754 0.000000 7.718372 7.005643 3.288515 4.873088 6.867165 5.247725 6.853073 8.434346 6.759377 6.009006 8.673325 9.260517 6.161910 2.557730 4.342559 1.400538 2.977453 0.000000 7.085373 5.101130 3.273036 3.481017 5.553141 4.782140 4.766159 6.485270 4.982604 3.699018 6.715034 7.540061 4.582230 2.511888 3.635711 1.403112 3.775556 2.422316 0.000000 1.723658 3.600556 3.557614 2.735946 1.356435 1.357917 4.874060 4.217938 5.283884 5.304164 4.265167 4.267218 2.343746 4.833705 2.316765 5.475169 5.920293 6.401193 5.547552 0.000000 8.518146 7.744714 4.507510 5.810622 7.683410 6.211363 7.542713 9.107929 7.640818 6.478731 9.177142 10.080071 6.992675 3.836112 5.386108 2.425325 4.344278 1.398666 2.793584 7.268531 0.000000 7.948207 6.077109 4.495279 4.704690 6.535417 5.822413 5.714675 7.340661 6.125856 4.423596 7.355252 8.526735 5.650413 3.805213 4.833694 2.427615 4.924595 2.797552 1.396098 6.528631 2.420216 0.000000 8.626998 7.345784 5.004453 5.744431 7.541281 6.465996 7.055851 8.625099 7.371720 5.808773 8.586281 9.754681 6.777022 4.325034 5.594936 2.804257 5.155651 2.424386 2.421419 7.328841 1.397833 1.399228 0.000000 7.114738 2.108241 6.231464 3.962536 4.497102 6.143655 1.129602 2.458578 2.164530 2.164760 3.545163 3.526770 3.395765 6.120671 5.335727 6.531755 7.291730 7.914454 5.743581 5.698009 8.535971 6.575000 7.950422 0.000000 6.370355 2.109304 6.886673 4.498453 3.949848 6.127045 2.457658 1.128820 3.556196 3.511962 2.166621 2.166437 3.395460 7.151640 5.722711 7.607915 8.393031 8.959232 6.859914 5.298795 9.581381 7.655660 9.002073 1.871454 0.000000 7.967412 3.458787 5.614202 3.965406 5.483339 6.332926 2.175939 4.444816 1.094582 2.832780 5.701433 5.081633 4.158320 5.073336 5.190370 5.738832 5.852169 7.092273 5.287835 6.349778 7.908098 6.341096 7.584823 2.477407 4.152468 0.000000 6.551071 2.860040 3.908362 2.422610 4.268604 4.685278 2.190739 4.206935 1.100562 2.797914 5.361285 4.734196 2.964710 3.559658 3.506755 4.463243 4.414084 5.827693 4.289920 4.886165 6.809604 5.551111 6.695822 3.102059 4.377562 1.767317 0.000000 6.786622 2.714016 5.321414 3.483295 4.408614 5.504856 2.186104 3.533442 1.095718 3.501156 4.975617 3.710688 3.321525 5.230927 4.631689 6.182702 6.007429 7.554862 5.925706 5.313506 8.524911 7.121391 8.339119 2.543657 3.499904 1.772846 1.762393 0.000000 6.812888 2.713391 5.484933 3.545865 4.433674 5.573404 2.186135 3.478899 3.501125 1.095390 3.640199 4.934103 3.355507 5.313816 4.722880 5.147511 6.734398 6.387104 4.015717 5.356553 6.687866 4.481343 5.866205 2.540081 3.421245 3.845479 3.798420 4.346487 0.000000 7.975263 3.457153 5.697861 3.989974 5.491109 6.360417 2.175918 4.421026 2.827561 1.094548 5.044175 5.689038 4.169644 5.112479 5.230128 5.056001 6.307587 6.331610 4.018709 6.365141 6.718365 4.606654 5.977899 2.481517 4.117940 2.677536 3.170569 3.843858 1.773285 0.000000 6.553365 2.856437 4.026747 2.462798 4.272703 4.717854 2.195943 4.178468 2.804045 1.107870 4.671267 5.359408 2.977291 3.620944 3.563378 3.579439 4.993982 4.909171 2.641169 4.900084 5.433482 3.523398 4.869593 3.108663 4.343386 3.187353 2.604583 3.801051 1.768855 1.772207 0.000000 5.677113 3.458614 7.683740 5.472864 3.961992 6.298626 4.424838 2.175184 5.705086 5.023960 1.094693 2.838886 4.162762 8.281357 6.367281 8.546369 9.654074 9.753729 7.761773 5.170793 10.222813 8.344647 9.582777 4.136430 2.474949 6.443153 6.283434 5.690066 4.461363 5.820861 5.656029 0.000000 4.002031 2.869798 6.253424 4.265275 2.425778 4.651344 4.202278 2.189253 5.373606 4.706255 1.102954 2.778447 2.979447 7.047416 4.908168 7.341322 8.414207 8.471271 6.727936 3.495105 9.004853 7.389161 8.519105 4.376607 3.102794 6.291766 5.655545 5.418397 4.231969 5.704031 5.005928 1.764577 0.000000 5.482637 2.707942 6.533346 4.385604 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6.072820 1.106358 2.480270 2.147622 2.150071 3.594437 3.540178 3.351487 6.049782 5.254570 7.276561 6.308016 8.311848 7.620066 5.613095 9.484493 8.881368 9.745052 0.000000 6.346248 2.074920 6.806471 4.448291 3.877012 6.053722 2.478306 1.106662 3.596294 3.530762 2.150669 2.152496 3.352184 7.105994 5.647840 8.382348 7.463556 9.555323 8.580449 5.207485 10.735374 9.873947 10.884656 1.910982 0.000000 8.046173 3.483281 5.610878 3.968839 5.490205 6.332994 2.179202 4.492850 1.105790 2.810904 5.768627 5.141737 4.176624 5.043040 5.187651 6.269928 4.816208 6.976869 7.007491 6.327206 8.214895 8.238777 8.785360 2.459634 4.198758 0.000000 6.601812 2.874732 3.915762 2.428466 4.254362 4.669266 2.192174 4.224068 1.100719 2.845343 5.417155 4.757684 2.969596 3.540056 3.501537 4.942865 3.352682 5.776266 5.733478 4.840552 7.101648 7.064530 7.667933 3.074827 4.388215 1.795616 0.000000 6.906731 2.764524 5.411961 3.550172 4.459723 5.574062 2.197434 3.577075 1.104988 3.534251 5.049437 3.757226 3.390945 5.265736 4.701894 6.712671 4.940676 7.540150 7.465790 5.349989 8.882263 8.816523 9.457571 2.496017 3.517639 1.790886 1.793857 0.000000 6.970805 2.768652 5.481761 3.622870 4.515412 5.647537 2.198139 3.522149 3.534317 1.104951 3.728469 5.001207 3.440807 5.378065 4.778759 6.214384 6.197267 7.374959 6.139982 5.416232 8.307929 7.230898 8.250084 2.491101 3.401622 3.807000 3.866057 4.373633 0.000000 8.062987 3.482525 5.618469 3.983556 5.504953 6.346986 2.181203 4.474594 2.801291 1.105642 5.147826 5.739516 4.186878 5.077703 5.201639 5.922364 5.577061 6.835607 6.165202 6.342366 7.815893 7.234559 7.998845 2.474713 4.157964 2.581378 3.168221 3.807538 1.790433 0.000000 6.609185 2.858547 3.953362 2.466476 4.259225 4.691550 2.192312 4.178748 2.857286 1.100937 4.693577 5.397127 2.976375 3.632502 3.536690 4.518847 4.449059 5.642969 4.658985 4.852564 6.661488 5.848633 6.755645 3.076981 4.322970 3.203826 2.684805 3.869044 1.793127 1.794036 0.000000 5.657320 3.485026 7.637191 5.481133 3.940645 6.268810 4.486285 2.177547 5.770125 5.118925 1.105740 2.807399 4.178222 8.295598 6.339850 9.437194 8.936148 10.759906 9.329076 5.132086 11.832639 10.544112 11.741170 4.196418 2.461415 6.503875 6.326043 5.728582 4.564631 5.946864 5.696647 0.000000 3.996558 2.878172 6.162459 4.239043 2.405137 4.595787 4.219331 2.190797 5.419115 4.740932 1.100327 2.836236 2.973499 7.012980 4.844941 8.105689 7.766498 9.468081 7.940571 3.447314 10.515095 9.159521 10.383732 4.387462 3.076150 6.326517 5.671207 5.482000 4.299900 5.762241 4.979829 1.793733 0.000000 5.573932 2.767819 6.535274 4.455904 3.537221 5.527404 3.568380 2.199374 5.044689 3.730794 1.105298 3.533632 3.393270 7.064901 5.363738 8.059656 7.895034 9.393921 7.839497 4.651761 10.377966 8.991177 10.204006 3.515518 2.501611 5.721455 5.475960 5.341879 3.003812 4.613222 4.225010 1.790388 1.796213 0.000000 5.641777 2.768755 6.624469 4.506373 3.580406 5.613311 3.536616 2.199725 3.755343 5.010665 3.533572 1.105315 3.432640 7.106134 5.439384 8.578776 7.076079 9.652986 9.044164 4.722811 10.973411 10.438202 11.333365 3.419369 2.499423 4.596697 4.317781 3.035174 5.285495 5.679589 5.475928 3.808156 3.856132 4.376558 0.000000 5.678838 3.484276 7.673596 5.499079 3.950817 6.300548 4.475715 2.178758 5.161564 5.731075 2.802096 1.105731 4.189987 8.310606 6.368166 9.697495 8.516974 10.889043 9.944800 5.155654 12.139992 11.296721 12.331084 4.158176 2.469962 5.960937 5.773597 4.632168 5.660012 6.474506 6.294286 2.581351 3.166400 3.808317 1.790435 0.000000 4.043388 2.868211 6.201427 4.254068 2.428270 4.641140 4.193688 2.190434 4.728409 5.401158 2.841920 1.100547 2.984988 7.019926 4.877600 8.405264 7.252237 9.606771 8.667155 3.489669 10.858180 10.032401 11.055308 4.336155 3.077373 5.731569 5.011818 4.267874 5.468746 6.305724 5.659851 3.185226 2.661163 3.856982 1.796339 1.793317 0.000000 6.528419 4.391171 2.066279 2.429777 4.822565 3.954367 4.060162 5.892915 3.815678 3.584506 6.521031 6.698504 3.759109 1.107277 2.593228 2.162341 2.154911 3.251868 2.860204 4.776793 4.457783 4.178888 4.835299 5.128256 6.305948 4.218704 2.888557 4.653553 4.345389 3.984853 2.571228 7.603430 6.464608 6.286032 6.605515 7.757796 6.638245 0.000000 4.986493 5.594573 1.022383 3.257670 4.613975 2.432868 6.014385 6.874166 5.861427 5.903692 7.243911 7.286166 4.360024 2.175105 2.033070 2.679362 3.020334 3.723500 3.014439 3.758909 4.729843 4.192264 4.928627 7.108380 7.663641 6.604800 4.882563 6.321649 6.410015 6.622336 4.930166 8.310821 6.731761 7.263978 7.348229 8.343919 6.768408 2.977255 0.000000 8.086916 6.037400 3.450493 4.250106 6.544281 5.507159 5.494962 7.512133 4.535435 5.384341 8.461980 7.997747 5.513124 2.200776 4.275114 2.899460 1.104995 2.904271 4.260317 6.426542 4.251369 5.271520 5.273283 6.451109 7.824612 4.648059 3.521909 5.109278 6.365205 5.456442 4.614014 9.489072 8.453992 8.388267 7.584323 9.078390 7.961063 2.497839 4.018888 0.000000 6.594253 4.851096 2.689605 3.078333 5.088047 4.200549 4.646644 6.247708 3.684389 4.952167 7.258544 6.514274 4.197396 2.174789 3.093265 3.532758 1.103252 4.056033 4.712596 4.979074 5.470434 5.972056 6.293458 5.633776 6.699739 4.176339 2.610651 4.012005 5.901211 5.310553 4.273195 8.255577 7.165364 7.377945 6.094308 7.608030 6.371439 2.475213 3.337922 1.786065 0.000000 7.247436 6.415025 2.814504 4.313132 6.267057 4.729061 6.282220 7.831829 5.424507 6.343095 8.688581 8.107933 5.562013 2.205880 3.815717 2.881897 1.105028 2.950627 4.201852 5.817479 4.280781 5.222157 5.259792 7.314251 8.361757 5.833978 4.332744 5.801299 7.225550 6.675482 5.485075 9.727884 8.461036 8.752682 7.759580 9.210834 7.830797 3.092022 2.977054 1.794504 1.789673 0.000000 8.954973 7.759522 3.982922 5.648198 7.883110 6.284423 7.343374 9.262380 6.638360 6.909894 9.973139 9.847328 7.020900 2.814418 5.238430 2.182295 2.576061 1.094628 3.437036 7.461493 2.169485 3.916433 3.436392 8.358933 9.671727 6.763521 5.607171 7.301241 7.729159 7.003737 5.950373 11.056152 9.823522 9.784575 9.576280 10.943342 9.679323 3.508433 4.100875 2.300225 3.662850 2.421264 0.000000 6.467292 5.963565 2.689032 3.966614 5.610544 4.127486 6.044517 7.266599 6.313415 5.218436 7.322899 8.199070 5.052657 2.727795 3.405600 2.177609 4.248229 3.431466 1.096552 5.127186 3.913802 2.176042 3.441840 7.069861 7.857832 6.803014 5.509148 7.144383 5.462305 5.776107 4.147583 8.409710 6.989865 6.911884 8.430396 9.183455 7.922229 2.816658 2.861886 4.741486 4.847579 4.656084 4.344239 0.000000 10.587501 9.741226 5.747458 7.599298 9.761190 7.977195 9.320024 11.236190 8.822569 8.590245 11.739277 11.973294 8.969162 4.764450 7.069911 3.448829 4.992819 2.176719 3.913142 9.224622 1.095901 3.436860 2.177681 10.324147 11.647358 8.879962 7.841378 9.597195 9.244876 8.620887 7.579714 12.839491 11.545096 11.399222 11.816543 13.055102 11.779001 5.354930 5.638421 4.720260 6.095123 4.776730 2.490137 5.009683 0.000000 8.597229 8.391353 4.950095 6.458857 8.049240 6.427925 8.344380 9.667413 8.590310 7.307068 9.599682 10.669883 7.539348 4.722959 5.853847 3.452885 6.037204 3.917684 2.174656 7.474718 3.436605 1.095781 2.181058 9.320262 10.201035 8.918834 7.781311 9.488564 7.461530 7.664042 6.272820 10.655390 9.264245 9.062812 10.919619 11.630345 10.394659 4.938294 4.823171 6.290415 6.882452 6.224363 5.012212 2.502625 4.345462 0.000000 10.454593 10.017345 6.127444 7.932748 9.846336 8.050538 9.749190 11.423438 9.645018 8.768927 11.600020 12.339081 9.194746 5.482475 7.323985 3.946607 6.325831 3.445905 3.442736 9.246962 2.180770 2.183338 1.095657 10.744846 11.888755 9.801523 8.736892 10.527766 9.149874 8.912339 7.724360 12.686508 11.328940 11.113654 12.403859 13.367339 12.098325 5.907295 5.932012 6.291721 7.372559 6.278824 4.340138 4.347960 2.512697 2.516249 0.000000 0.3545517 0.1267674 0.1060257 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= 276 276 276 276 276 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18145 NPrTT= 90654 LenC2= 15455 LenP2D= 47460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 9.55D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 273 273 273 273 273 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1394.18464971611 -1394.28625254356 -0.101602827442 -1394.63592866757 -0.349676124014 -1394.65486864365 -0.018939976077 -1394.68262417723 -0.027755533580 -1394.68706656432 -0.004442387091 -1394.68724062334 -0.000174059025 -1394.68726584819 -0.000025224845 -1394.68727481956 -0.000008971374 -1394.68734392387 -0.000069104304 -1394.68734938967 -0.000005465804 -1394.68734757906 0.000001810611 -1394.68734971034 -0.000002131278 -1394.68734977911 -0.000000068776 -1394.68734978093 -0.000000001816 -1394.68734978105 -0.000000000120 -1394.68734978111 -0.000000000062 -1394.68734978 17 1.389121752670e+03 -7.493961338711e+03 2.596323007273e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267464 IEndB= 267464 NGot= 402653184 MDV= 402484443 LenX= 402484443 LenY= 402402206 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. 9.65437909e-01 -1.52979396e+00 5.60111120e-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 43 44 45 46 47 17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023950070 0.028218569 -0.013456699 -0.002582534 -0.005939144 0.000856926 -0.007821438 -0.015720926 0.003311253 -0.000543564 0.005325812 -0.001349541 0.002654642 -0.004462952 0.002102505 0.002062931 -0.003950149 0.001751331 -0.005713987 0.000421222 -0.000768703 0.004215856 -0.003199612 0.001751679 0.006144260 0.004220458 0.007016850 0.009317126 0.002940525 -0.004836664 -0.003681881 0.007421843 -0.009016328 -0.006162257 0.010389946 0.001917345 0.007368216 0.016370152 -0.003093711 -0.006323064 -0.000803899 0.007917164 -0.016753933 0.001279509 -0.001667109 -0.004975260 -0.002701598 0.009655907 0.001239660 -0.001239979 0.006800806 0.003643731 0.005532568 0.001416848 -0.008151697 -0.006016931 0.002703344 0.034083684 -0.039736982 0.018166929 0.007467147 0.005935582 -0.003355583 -0.003936391 -0.007614145 -0.004928704 0.004393719 -0.004176919 -0.009030083 0.008509841 0.011672662 -0.001597105 0.002085263 0.013356177 -0.003300922 0.001831419 -0.007606272 0.001830752 -0.000168558 0.000769036 -0.003171012 -0.005878103 -0.000086622 0.003283871 -0.004277844 -0.002231286 -0.005024099 0.002066107 -0.007036388 0.003148984 -0.010255272 -0.004444875 0.004809054 -0.006479152 -0.004764690 0.000436715 0.001360832 0.000278342 0.003440754 0.004419535 -0.005736852 -0.002681825 0.002306602 -0.003172954 0.006598272 -0.006294302 -0.005075473 -0.000579024 0.002562454 -0.001364167 -0.002228373 0.002989614 0.014505907 -0.009319360 -0.004101768 0.001356323 -0.000523454 0.003253228 -0.003124013 0.000335070 -0.003504480 0.000757255 0.002201797 0.002050843 0.005122669 -0.003256469 0.002422302 0.003354445 0.002376809 0.008333639 0.004817852 -0.002095360 0.004020133 0.002151045 -0.001989555 -0.001683497 -0.004227259 -0.002392610 0.002436270 -0.001763812 -0.004168669 0.039736982 0.007850104 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1394.70542406815 -1394.70601657737 -0.000592509226 -1394.70601576695 0.000000810419 -1394.70601866450 -0.000002897545 -1394.70598914583 0.000029518666 -1394.70599338590 -0.000004240069 -1394.70599210761 0.000001278289 -1394.70599363246 -0.000001524851 -1394.70599366990 -0.000000037432 -1394.70599367066 -0.000000000766 -1394.70599367092 -0.000000000255 -1394.70599367087 0.000000000049 -1394.70599367 12 1.388725842138e+03 -7.393496242005e+03 2.546217523117e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267464 IEndB= 267464 NGot= 402653184 MDV= 402484443 LenX= 402484443 LenY= 402402206 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.689534 -14.037066 -14.031038 -14.001923 -13.999984 -13.998556 -10.014529 -10.014099 -10.013212 -9.955266 -9.950572 -9.946771 -9.923713 -9.913035 -9.912594 -9.912152 -9.912041 -9.910395 -9.896125 -9.886504 -9.886252 -9.879278 -9.879048 -9.168609 -6.994377 -6.981193 -6.979803 -0.956064 -0.893629 -0.871434 -0.820968 -0.809148 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561.961378 1.388725842138D+03 PT20101S 2017-10-15T20:41:20.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.037890 -0.169596 -0.317588 -0.166616 -0.060671 -0.033831 -0.005845 0.009185 -0.714665 -0.704932 -0.713461 -0.713938 0.215150 -0.240068 0.075319 0.516465 -0.742299 -0.395777 -0.334144 -0.332691 -0.246881 -0.254638 -0.244017 0.182359 0.173852 0.213657 0.260910 0.223221 0.224372 0.217282 0.256759 0.212995 0.277428 0.214324 0.215168 0.212611 0.277510 0.246145 0.321724 0.234889 0.241872 0.204588 0.228284 0.204168 0.228900 0.231468 0.233162 0.00000 -13.99856 -10.01453 -10.01410 -10.01321 -9.95527 -9.95057 -9.94677 -9.92371 -9.91304 -9.91259 -9.91215 -9.91204 -9.91040 -9.89613 -9.88650 -9.88625 -9.87928 -9.87905 -9.16861 -6.99438 -6.98119 -6.97980 -0.95606 -0.89363 -0.87143 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0.81824 0.78004 0.91265 1.15921 0.83099 0.81629 0.75504 0.95238 0.99127 1.11920 0.08472 0.12543 0.33619 1.15912 0.83113 0.82248 0.71936 0.95239 1.02616 1.14135 0.09493 0.20962 0.39837 1.15959 0.83041 0.86997 0.73541 0.98504 1.01915 0.97419 0.07738 0.18342 0.31002 1.15965 0.83034 0.87674 0.73512 1.12639 0.90956 0.92636 0.27713 -0.04341 0.22937 1.15971 0.83037 0.88239 0.73107 0.93564 1.04871 0.96256 -0.08104 0.24775 0.29286 1.17443 0.81411 0.73874 0.54214 0.88078 0.81457 0.86675 0.05384 0.07887 0.04918 1.17444 0.81411 0.73945 0.54200 0.73180 0.92278 0.90439 0.04638 0.08226 0.05203 1.17424 0.81428 0.72412 0.70439 0.91168 0.92391 0.87613 0.20670 0.20376 0.16095 1.17424 0.81429 0.72467 0.69924 0.90700 0.91306 0.89113 0.19985 0.20409 0.16605 1.17424 0.81430 0.72465 0.70079 0.90421 0.94487 0.86362 0.18839 0.24854 0.13115 1.17424 0.81430 0.72470 0.70019 0.89899 0.91444 0.89889 0.18185 0.19455 0.19161 1.17440 0.81431 0.78303 0.23581 0.87246 0.85777 0.81015 0.10503 0.00189 0.14130 1.17433 0.81401 0.72973 0.61021 0.83946 0.88951 0.87020 0.04404 0.14210 0.03916 1.17440 0.81426 0.78435 0.22764 0.87901 0.86037 0.80497 -0.02878 0.21363 0.19913 1.17441 0.81394 0.75222 0.43280 0.90442 0.77140 0.90354 -0.19205 0.20590 -0.17514 1.17424 0.81427 0.72480 0.70319 0.92999 0.91838 0.86325 0.23924 0.20914 0.14555 1.17438 0.81402 0.75027 0.57038 0.91292 0.76436 0.93832 0.04210 0.25587 0.19035 1.17438 0.81403 0.75110 0.56030 0.94224 0.75970 0.91141 0.18718 0.23716 0.03977 1.17440 0.81423 0.76830 0.52183 0.87320 0.84346 0.80869 0.18952 0.14409 0.19598 1.17441 0.81412 0.75483 0.52770 0.93505 0.75655 0.91219 0.14196 0.24024 -0.02224 1.17442 0.81413 0.75542 0.52466 0.91252 0.75550 0.93560 -0.03878 0.24313 0.15587 1.17442 0.81417 0.75582 0.53358 0.92668 0.75712 0.91797 0.07218 0.23681 0.04970 0.52008 0.29428 0.52051 0.30010 0.50983 0.28158 0.50765 0.22719 0.51042 0.27333 0.51055 0.27328 0.50976 0.28110 0.50750 0.23475 0.50985 0.28225 0.50535 0.21675 0.51076 0.28109 0.51085 0.28146 0.50982 0.28230 0.50544 0.21744 0.50877 0.24048 0.48755 0.17930 0.50999 0.27253 0.50969 0.24824 0.50945 0.27427 0.51803 0.23726 0.51449 0.23394 0.51604 0.25764 0.51585 0.25516 0.51568 0.25324 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 43 44 45 46 47 Cl N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.033226 -0.170723 -0.354903 -0.144572 -0.027250 -0.010009 -0.013415 -0.009631 -0.700166 -0.693622 -0.694759 -0.693770 0.203844 -0.152758 0.071016 0.408569 -0.722032 -0.412973 -0.377261 -0.333712 -0.234816 -0.232500 -0.238452 0.185646 0.179389 0.208594 0.265161 0.216249 0.216167 0.209134 0.257754 0.207898 0.277903 0.208151 0.207696 0.207880 0.277115 0.250743 0.333147 0.217481 0.242071 0.216281 0.244707 0.251564 0.226318 0.228987 0.231085 0.00000 1.11295015e+00 -1.62286088e+00 8.80866969e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8288 -4.1249 2.2389 5.4800 -135.5710 -150.4382 -139.7240 16.1756 -7.2941 1.8297 6.3401 -8.5271 2.1871 16.1756 -7.2941 1.8297 138.4767 -79.7571 37.3549 16.5872 -43.0245 27.3042 45.2623 -26.9138 45.3425 2.4147 -8894.5041 -2485.2414 -1884.5035 -26.3583 599.6247 -176.6015 486.4641 675.9753 498.3186 -2094.9180 -1807.1843 -756.2977 169.7117 263.7174 -78.8710 0 -1394.7059937 8.913E-9 8.874E-6 4.7136808,-6.3397247,1.6260439,12.0261345,-5.4230217,1.3603443 C01 [X(C17H24Cl1N5)] 1.1129501 -1.6228609 0.880867 @ 0.000003112 -0.000004622 0.000001704 0.000008333 -0.000013412 0.000005635 0.000025567 0.000029973 -0.000011999 -0.000001820 0.000028721 0.000009416 0.000014464 0.000010002 -0.000015579 -0.000005103 0.000012036 0.000004439 0.000010868 0.000010414 -0.000019746 -0.000000653 0.000016637 0.000004370 -0.000008065 -0.000000536 0.000016166 0.000003784 -0.000007985 0.000011808 -0.000017009 -0.000017867 -0.000004534 0.000003290 -0.000003231 0.000011333 -0.000019229 -0.000004471 0.000023542 -0.000001501 0.000009261 0.000002270 -0.000001263 -0.000025690 -0.000022986 -0.000003483 -0.000008171 -0.000006178 0.000001760 0.000006113 -0.000001134 -0.000016374 0.000008173 0.000011847 0.000011795 0.000000381 -0.000000871 0.000004226 -0.000004114 -0.000023649 0.000008384 -0.000000572 -0.000006620 -0.000008726 0.000001968 0.000005316 0.000010318 0.000002950 0.000005636 -0.000011556 -0.000001983 -0.000005181 0.000009588 0.000000501 0.000006936 -0.000000450 0.000006640 -0.000001581 -0.000000772 0.000000670 0.000001308 -0.000001136 -0.000000968 -0.000000240 0.000001508 -0.000001772 -0.000001843 -0.000001361 0.000001676 0.000004809 -0.000000278 -0.000007235 -0.000000928 0.000005255 -0.000003922 -0.000005695 0.000000551 -0.000009201 0.000001446 0.000002102 -0.000004213 -0.000002999 -0.000005193 -0.000000057 -0.000003394 -0.000002102 0.000001987 -0.000005303 -0.000004598 -0.000006137 -0.000003324 0.000000526 -0.000012690 0.000004540 -0.000001489 -0.000002428 0.000000277 -0.000000663 0.000000341 -0.000003446 -0.000002067 0.000001566 -0.000000207 -0.000004136 0.000002980 0.000002344 -0.000001854 0.000000278 -0.000003432 -0.000005069 -0.000007942 0.000002953 -0.000000678 0.000001838 0.000006718 0.000002663 -0.000002215 0.000002915 -0.000001464 -0.000003673 0.000003141 309.6683999999998 AuxInfo=1/0/N:9,10,11,12,17,23,21,22,18,19,7,8,14,16,20,15,13,1,3,6,5,4,2/E:(1,2,3,4)(7,8)(9,10)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.2,21.2,22.2/rA:47ClNNN2N2N2CCCCCCC3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s7;s7;s8;s8;s2s4s5;s3;s3s4s6;s14;s14;s16;s16;s1s5s6;s18;s19;s21s22;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s3;s17;s17;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000183327 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H24ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.6683999999998 0 1 AuxInfo=1/0/N:9,10,11,12,17,23,21,22,18,19,7,8,14,16,20,15,13,1,3,6,5,4,2/E:(1,2,3,4)(7,8)(9,10)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.2,21.2,22.2/rA:47ClNNN2N2N2CCCCCCC3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s7;s7;s8;s8;s2s4s5;s3;s3s4s6;s14;s14;s16;s16;s1s5s6;s18;s19;s21s22;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s3;s17;s17;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27933.inp" -scrdir="/scratch/" chk=000183327-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 000183327 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 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 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000273 0.000071 0.069715 0.025261 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.451027e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2063.8468669335 286 660 286 89 89 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 47 47 47 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 0 0 0 0 0 309.6683999999998 AuxInfo=1/0/N:9,10,11,12,17,23,21,22,18,19,7,8,14,16,20,15,13,1,3,6,5,4,2/E:(1,2,3,4)(7,8)(9,10)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.2,21.2,22.2/rA:47ClNNN2N2N2CCCCCCC3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s7;s7;s8;s8;s2s4s5;s3;s3s4s6;s14;s14;s16;s16;s1s5s6;s18;s19;s21s22;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s3;s17;s17;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.059541 0.000000 5.026059 4.732447 0.000000 4.523781 2.375102 2.359554 0.000000 2.690300 2.371093 4.099132 2.434520 0.000000 2.693815 4.146417 2.333198 2.448231 2.422638 0.000000 6.452219 1.507704 5.035290 2.836314 3.775162 5.113150 0.000000 5.239965 1.511512 6.088913 3.775017 2.812952 5.083533 2.577000 0.000000 6.957959 2.544834 4.884142 3.043071 4.419515 5.339366 1.546918 3.665324 0.000000 6.982072 2.540060 4.916073 3.079376 4.440505 5.369962 1.546794 3.630012 2.576898 0.000000 5.005677 2.547076 6.553600 4.410297 3.019382 5.282332 3.658522 1.546661 4.973215 4.225773 0.000000 5.043052 2.543930 6.598876 4.433947 3.041833 5.327519 3.638547 1.546783 4.247213 4.941391 2.573872 0.000000 3.979522 1.371496 3.590240 1.379326 1.395476 2.775165 2.512171 2.514730 3.139534 3.159117 3.141176 3.159837 0.000000 6.424199 5.103908 1.480191 2.877115 5.111766 3.740935 4.959720 6.584537 4.575711 4.640752 7.205249 7.222652 4.255286 0.000000 3.964177 3.590289 1.367956 1.364111 2.731962 1.393347 4.200045 4.841142 4.285722 4.321073 5.274353 5.312412 2.327313 2.520520 0.000000 7.377182 6.408578 2.460392 4.203367 6.334051 4.717439 6.207906 7.876982 5.934431 5.594834 8.333353 8.626400 5.555522 1.536676 3.690940 0.000000 7.063906 5.550532 2.490248 3.542290 5.713084 4.486532 5.280029 7.009955 4.445276 5.283150 7.893664 7.416634 4.825431 1.545917 3.338931 2.601647 0.000000 8.622355 7.612632 3.657393 5.442071 7.631640 5.955720 7.271983 9.107179 6.789939 6.673156 9.660902 9.803663 6.817392 2.589820 4.952033 1.416307 2.965369 0.000000 7.276742 6.652617 2.932972 4.543754 6.416252 4.792597 6.576431 8.036649 6.623744 5.754351 8.231518 8.922316 5.767624 2.548714 3.965336 1.421151 3.908059 2.438603 0.000000 1.829631 3.553757 3.512226 2.694175 1.339483 1.341824 4.811473 4.151528 5.261302 5.287265 4.231167 4.269490 2.299417 4.792120 2.273123 5.879967 5.462465 7.159642 5.906959 0.000000 9.616927 8.812840 4.809484 6.656256 8.779555 7.013784 8.461794 10.292840 8.080148 7.703108 10.730395 11.067066 8.011550 3.885852 6.110137 2.460470 4.378957 1.414695 2.817258 8.245339 0.000000 8.427525 7.994598 4.282019 5.941073 7.742419 6.053791 7.868999 9.355048 7.938438 6.919554 9.459789 10.290538 7.135887 3.857209 5.338567 2.463636 5.064285 2.821920 1.410746 7.180603 2.441689 0.000000 9.536265 8.986664 5.067511 6.872885 8.834363 7.062090 8.730815 10.409625 8.593507 7.816877 10.646559 11.292195 8.155532 4.386883 6.277464 2.850951 5.259686 2.452066 2.448944 8.260848 1.412148 1.415357 0.000000 7.126227 2.073922 6.136230 3.897980 4.442143 6.072820 1.106358 2.480271 2.147622 2.150071 3.594438 3.540179 3.351487 6.049782 5.254570 7.276561 6.308015 8.311849 7.620066 5.613095 9.484493 8.881367 9.745052 0.000000 6.346247 2.074920 6.806470 4.448291 3.877011 6.053722 2.478306 1.106661 3.596294 3.530762 2.150668 2.152495 3.352184 7.105994 5.647839 8.382348 7.463555 9.555323 8.580448 5.207484 10.735374 9.873946 10.884655 1.910982 0.000000 8.046173 3.483281 5.610878 3.968839 5.490205 6.332994 2.179202 4.492851 1.105790 2.810904 5.768628 5.141737 4.176624 5.043040 5.187651 6.269928 4.816207 6.976869 7.007491 6.327206 8.214894 8.238777 8.785361 2.459634 4.198758 0.000000 6.601813 2.874733 3.915762 2.428466 4.254362 4.669267 2.192174 4.224069 1.100719 2.845342 5.417156 4.757684 2.969596 3.540056 3.501537 4.942865 3.352681 5.776266 5.733478 4.840552 7.101647 7.064529 7.667932 3.074827 4.388215 1.795615 0.000000 6.906731 2.764523 5.411961 3.550172 4.459723 5.574062 2.197433 3.577075 1.104988 3.534251 5.049437 3.757226 3.390945 5.265736 4.701893 6.712671 4.940675 7.540150 7.465791 5.349989 8.882263 8.816523 9.457571 2.496017 3.517639 1.790886 1.793857 0.000000 6.970805 2.768653 5.481761 3.622870 4.515412 5.647537 2.198140 3.522149 3.534317 1.104951 3.728469 5.001207 3.440808 5.378066 4.778759 6.214385 6.197267 7.374960 6.139983 5.416232 8.307930 7.230898 8.250085 2.491101 3.401622 3.807001 3.866057 4.373633 0.000000 8.062987 3.482525 5.618469 3.983556 5.504953 6.346986 2.181203 4.474594 2.801291 1.105642 5.147826 5.739516 4.186878 5.077703 5.201639 5.922364 5.577060 6.835607 6.165202 6.342365 7.815893 7.234558 7.998845 2.474713 4.157964 2.581379 3.168221 3.807538 1.790432 0.000000 6.609185 2.858548 3.953361 2.466476 4.259225 4.691550 2.192312 4.178748 2.857286 1.100937 4.693576 5.397127 2.976375 3.632503 3.536689 4.518848 4.449059 5.642970 4.658986 4.852563 6.661488 5.848633 6.755645 3.076981 4.322969 3.203827 2.684805 3.869044 1.793127 1.794036 0.000000 5.657320 3.485026 7.637190 5.481132 3.940645 6.268810 4.486285 2.177546 5.770125 5.118924 1.105740 2.807398 4.178222 8.295598 6.339850 9.437194 8.936148 10.759906 9.329077 5.132086 11.832639 10.544112 11.741170 4.196418 2.461414 6.503875 6.326043 5.728581 4.564631 5.946863 5.696646 0.000000 3.996558 2.878172 6.162459 4.239043 2.405137 4.595787 4.219330 2.190796 5.419115 4.740931 1.100327 2.836236 2.973499 7.012980 4.844941 8.105689 7.766497 9.468080 7.940571 3.447314 10.515095 9.159521 10.383731 4.387462 3.076150 6.326518 5.671207 5.482000 4.299900 5.762240 4.979828 1.793734 0.000000 5.573932 2.767819 6.535273 4.455904 3.537220 5.527404 3.568380 2.199374 5.044689 3.730794 1.105297 3.533632 3.393271 7.064901 5.363738 8.059656 7.895033 9.393921 7.839497 4.651761 10.377966 8.991177 10.204006 3.515519 2.501611 5.721455 5.475961 5.341879 3.003812 4.613222 4.225009 1.790388 1.796212 0.000000 5.641777 2.768754 6.624468 4.506373 3.580406 5.613312 3.536616 2.199726 3.755343 5.010664 3.533572 1.105315 3.432640 7.106134 5.439384 8.578776 7.076079 9.652986 9.044164 4.722811 10.973411 10.438202 11.333365 3.419370 2.499423 4.596697 4.317781 3.035173 5.285495 5.679588 5.475927 3.808156 3.856132 4.376558 0.000000 5.678838 3.484276 7.673596 5.499079 3.950817 6.300549 4.475715 2.178759 5.161565 5.731075 2.802097 1.105731 4.189987 8.310607 6.368166 9.697496 8.516974 10.889044 9.944800 5.155654 12.139993 11.296721 12.331084 4.158177 2.469963 5.960938 5.773598 4.632168 5.660012 6.474506 6.294286 2.581351 3.166401 3.808318 1.790435 0.000000 4.043388 2.868210 6.201427 4.254067 2.428269 4.641140 4.193687 2.190434 4.728409 5.401158 2.841920 1.100548 2.984987 7.019926 4.877600 8.405263 7.252237 9.606771 8.667155 3.489668 10.858179 10.032400 11.055307 4.336155 3.077372 5.731569 5.011818 4.267873 5.468745 6.305723 5.659850 3.185226 2.661163 3.856981 1.796340 1.793318 0.000000 6.528418 4.391171 2.066278 2.429776 4.822564 3.954367 4.060162 5.892915 3.815678 3.584506 6.521031 6.698504 3.759109 1.107278 2.593228 2.162341 2.154911 3.251869 2.860204 4.776792 4.457784 4.178888 4.835299 5.128256 6.305947 4.218704 2.888556 4.653552 4.345389 3.984853 2.571228 7.603430 6.464607 6.286031 6.605515 7.757796 6.638244 0.000000 4.986493 5.594573 1.022383 3.257669 4.613975 2.432868 6.014385 6.874166 5.861427 5.903692 7.243911 7.286166 4.360024 2.175105 2.033070 2.679362 3.020334 3.723500 3.014439 3.758908 4.729843 4.192264 4.928627 7.108380 7.663640 6.604800 4.882563 6.321648 6.410015 6.622336 4.930166 8.310821 6.731760 7.263978 7.348229 8.343919 6.768407 2.977255 0.000000 8.086916 6.037401 3.450493 4.250106 6.544281 5.507159 5.494963 7.512133 4.535435 5.384342 8.461981 7.997748 5.513124 2.200775 4.275115 2.899459 1.104995 2.904271 4.260317 6.426541 4.251368 5.271519 5.273283 6.451109 7.824612 4.648059 3.521909 5.109278 6.365206 5.456443 4.614015 9.489072 8.453991 8.388267 7.584323 9.078391 7.961063 2.497839 4.018888 0.000000 6.594253 4.851096 2.689605 3.078333 5.088047 4.200550 4.646644 6.247709 3.684388 4.952167 7.258545 6.514274 4.197396 2.174790 3.093266 3.532759 1.103252 4.056033 4.712596 4.979074 5.470434 5.972057 6.293458 5.633776 6.699739 4.176338 2.610651 4.012005 5.901212 5.310554 4.273196 8.255578 7.165364 7.377945 6.094308 7.608031 6.371439 2.475213 3.337922 1.786065 0.000000 7.247437 6.415025 2.814504 4.313133 6.267057 4.729062 6.282220 7.831830 5.424507 6.343095 8.688582 8.107933 5.562013 2.205879 3.815718 2.881897 1.105028 2.950626 4.201852 5.817478 4.280780 5.222157 5.259792 7.314251 8.361757 5.833978 4.332744 5.801299 7.225550 6.675482 5.485075 9.727884 8.461036 8.752682 7.759580 9.210835 7.830797 3.092022 2.977054 1.794504 1.789673 0.000000 8.954973 7.759522 3.982922 5.648198 7.883110 6.284424 7.343375 9.262380 6.638360 6.909894 9.973139 9.847328 7.020899 2.814417 5.238430 2.182295 2.576061 1.094628 3.437036 7.461492 2.169485 3.916433 3.436393 8.358932 9.671726 6.763520 5.607170 7.301241 7.729159 7.003737 5.950373 11.056152 9.823522 9.784575 9.576279 10.943342 9.679322 3.508433 4.100875 2.300224 3.662850 2.421263 0.000000 6.467293 5.963566 2.689033 3.966615 5.610545 4.127487 6.044518 7.266600 6.313416 5.218436 7.322899 8.199070 5.052657 2.727796 3.405601 2.177609 4.248229 3.431466 1.096552 5.127186 3.913802 2.176042 3.441839 7.069861 7.857832 6.803015 5.509148 7.144383 5.462306 5.776107 4.147584 8.409710 6.989865 6.911884 8.430396 9.183456 7.922229 2.816658 2.861886 4.741486 4.847580 4.656084 4.344238 0.000000 10.587501 9.741227 5.747459 7.599299 9.761190 7.977195 9.320025 11.236190 8.822570 8.590246 11.739277 11.973294 8.969162 4.764450 7.069912 3.448829 4.992819 2.176719 3.913142 9.224623 1.095901 3.436860 2.177681 10.324147 11.647358 8.879963 7.841378 9.597196 9.244877 8.620888 7.579715 12.839491 11.545096 11.399222 11.816543 13.055103 11.779001 5.354931 5.638421 4.720260 6.095124 4.776730 2.490138 5.009683 0.000000 8.597230 8.391354 4.950095 6.458857 8.049241 6.427926 8.344381 9.667413 8.590310 7.307069 9.599683 10.669883 7.539348 4.722959 5.853847 3.452886 6.037204 3.917683 2.174656 7.474718 3.436605 1.095781 2.181057 9.320262 10.201035 8.918835 7.781310 9.488564 7.461531 7.664042 6.272820 10.655391 9.264245 9.062812 10.919619 11.630346 10.394659 4.938294 4.823171 6.290414 6.882453 6.224362 5.012212 2.502625 4.345462 0.000000 10.454593 10.017345 6.127444 7.932748 9.846336 8.050538 9.749191 11.423438 9.645019 8.768927 11.600020 12.339081 9.194746 5.482475 7.323985 3.946607 6.325831 3.445905 3.442736 9.246961 2.180771 2.183338 1.095657 10.744846 11.888754 9.801523 8.736892 10.527766 9.149875 8.912339 7.724360 12.686508 11.328939 11.113654 12.403859 13.367339 12.098325 5.907296 5.932012 6.291721 7.372559 6.278824 4.340139 4.347959 2.512697 2.516248 0.000000 C17H24ClN5 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 0 0 0 0 0 309.6683999999998 AuxInfo=1/0/N:9,10,11,12,17,23,21,22,18,19,7,8,14,16,20,15,13,1,3,6,5,4,2/E:(1,2,3,4)(7,8)(9,10)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.2,21.2,22.2/rA:47ClNNN2N2N2CCCCCCC3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s7;s7;s8;s8;s2s4s5;s3;s3s4s6;s14;s14;s16;s16;s1s5s6;s18;s19;s21s22;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s3;s17;s17;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3545516 0.1267674 0.1060257 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= 18145 NPrTT= 90654 LenC2= 15455 LenP2D= 47460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 9.55D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 273 273 273 273 273 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1394.22328407205 -1394.30402307075 -0.080738998696 -1394.65127746822 -0.347254397471 -1394.67009567862 -0.018818210401 -1394.70092931254 -0.030833633922 -1394.70551620079 -0.004586888247 -1394.70578908517 -0.000272884384 -1394.70583412853 -0.000045043359 -1394.70584670504 -0.000012576509 -1394.70595118572 -0.000104480680 -1394.70595593510 -0.000004749375 -1394.70595385170 0.000002083398 -1394.70595638546 -0.000002533763 -1394.70595646320 -0.000000077740 -1394.70595646498 -0.000000001782 -1394.70595646522 -0.000000000241 -1394.70595646521 0.000000000015 -1394.70595646522 -0.000000000010 -1394.70595647 18 1.388726072456e+03 -7.393496345211e+03 2.546217449356e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267940 IEndB= 267940 NGot= 402653184 MDV= 402483967 LenX= 402483967 LenY= 402401730 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652424 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= 740000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 5.16D+02 9.80D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 1.61D+02 2.25D+00. 141 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 5.24D-01 1.62D-01. 141 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 6.81D-04 2.75D-03. 83 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 8.67D-08 2.62D-05. 7 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 8.63D-12 3.13D-07. 2 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 2.19D-15 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 4.48D-15 Solved reduced A of dimension 656 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.428 3.396 222.839 6.218 11.286 177.286 521.471 -3.894 403.953 26.211 26.105 310.269 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8010.600S 2017-10-15T21:14:55.000+02:00 -100.68954 -14.03702 -14.03106 -14.00192 -13.99999 -13.99854 -10.01453 -10.01409 -10.01320 -9.95528 -9.95055 -9.94677 -9.92372 -9.91304 -9.91260 -9.91215 -9.91205 -9.91040 -9.89613 -9.88651 -9.88625 -9.87928 -9.87905 -9.16862 -6.99438 -6.98120 -6.97981 -0.95606 -0.89362 -0.87143 -0.82097 -0.80915 -0.78124 -0.74883 -0.72231 -0.71546 -0.69558 -0.68101 -0.66397 -0.62269 -0.61592 -0.61442 -0.60703 -0.57273 -0.55180 -0.54820 -0.54080 -0.52771 -0.50490 -0.48096 -0.46976 -0.43805 -0.43235 -0.42407 -0.42290 -0.41336 -0.40851 -0.40368 -0.39370 -0.38942 -0.38649 -0.38411 -0.37775 -0.36527 -0.35566 -0.35217 -0.34573 -0.34179 -0.33881 -0.33469 -0.32886 -0.32340 -0.32152 -0.32054 -0.31643 -0.30528 -0.30377 -0.30233 -0.29878 -0.29460 -0.28282 -0.25811 -0.24801 -0.23312 -0.23300 -0.21612 -0.21313 -0.20674 -0.20081 -0.05615 -0.04775 -0.04659 -0.04074 -0.00401 0.06214 0.06737 0.07281 0.07631 0.08162 0.08613 0.09010 0.09361 0.10296 0.10870 0.11396 0.12266 0.12460 0.12779 0.12941 0.13060 0.13683 0.14335 0.14506 0.14779 0.15330 0.15397 0.15651 0.16157 0.16860 0.17200 0.17992 0.18170 0.18567 0.18880 0.19379 0.19930 0.20452 0.20811 0.21084 0.21282 0.21710 0.22046 0.23200 0.23312 0.24146 0.24816 0.25546 0.26030 0.26446 0.26620 0.27484 0.28136 0.29205 0.29820 0.30288 0.30750 0.30987 0.31600 0.32061 0.32482 0.32822 0.33127 0.33380 0.33895 0.34448 0.34571 0.35201 0.35539 0.36269 0.36722 0.37336 0.37467 0.38274 0.38999 0.39107 0.39766 0.40057 0.40545 0.41333 0.41643 0.42078 0.42827 0.43146 0.43538 0.44263 0.44690 0.45230 0.45851 0.47753 0.48118 0.49081 0.49630 0.50904 0.51778 0.53727 0.54255 0.56231 0.57194 0.58272 0.59262 0.60108 0.61363 0.61621 0.62769 0.64545 0.64675 0.65736 0.68407 0.70488 0.71702 0.72696 0.73549 0.74269 0.74719 0.75656 0.76729 0.77995 0.78713 0.82326 0.82918 0.84495 0.86350 0.87054 0.89516 0.90308 0.91134 0.92455 0.94033 0.94884 0.96261 0.96672 0.98346 0.99526 1.01269 1.02477 1.02719 1.04352 1.05512 1.06372 1.07878 1.08326 1.09210 1.10133 1.11617 1.12193 1.12737 1.13624 1.15056 1.15875 1.16666 1.17032 1.18645 1.20531 1.22880 1.23090 1.25445 1.27729 1.29067 1.29694 1.30897 1.34146 1.36128 1.41165 1.44500 1.45525 1.47912 1.53135 1.60782 1.64328 5.89007 5.91359 5.92191 8.85508 22.31741 22.40388 22.45067 22.45762 22.51410 22.53505 22.54168 22.55036 22.60344 22.62221 22.62720 22.63180 22.66353 22.66964 22.67735 22.69118 22.77163 31.47770 31.50752 31.52770 31.58718 31.61104 217.76048 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 43 44 45 46 47 Cl N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.033252 -0.170647 -0.355079 -0.144687 -0.027076 -0.010075 -0.013192 -0.009869 -0.700327 -0.693688 -0.694817 -0.693861 0.203584 -0.152636 0.071475 0.408616 -0.722119 -0.413136 -0.377216 -0.333687 -0.234737 -0.232494 -0.238496 0.185625 0.179477 0.208616 0.265170 0.216249 0.216147 0.209154 0.257724 0.207919 0.277919 0.208143 0.207721 0.207902 0.277185 0.250722 0.333196 0.217476 0.242091 0.216308 0.244752 0.251537 0.226287 0.228978 0.231117 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 Cl N N N N N C C C C C C C C C C C C C C C C C -0.033252 -0.170647 -0.021883 -0.144687 -0.027076 -0.010075 0.172433 0.169608 -0.010293 -0.010663 -0.000835 -0.001053 0.203584 0.098086 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