Gaussian 09 GINC-KIMIK2028 CBGUSER 000223755 EM64L-G09RevD.01 3-Dec-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 333.68979999999976 0 1 AuxInfo=1/0/N:14,10,22,25,20,21,23,24,15,16,18,19,12,11,13,7,8,9,17,1,4,5,6,2,3/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,23.2/rA:41ClNNN2N2N2C3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;;s2s5s7;s3s6s7;s2;s2;s4s7;s3;s10;s11;s11;s1s5s6;s13;s13;s15;s16;s20s21;s18;s19;s23s24;s10;s10;s12;s14;s14;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16597.inp" -scrdir="/scratch/" chk=000223755.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 000223755 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 35 14 14 14 14 14 12 12 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 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 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 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 2 3 3 3 4 5 5 6 6 7 7 7 10 10 10 11 11 12 13 13 14 14 14 15 15 16 16 18 18 19 19 20 20 21 21 22 23 23 24 24 25 17 8 10 11 4 9 13 12 8 17 9 17 8 9 12 14 26 27 15 16 28 18 19 29 30 31 20 32 21 33 23 34 24 35 22 36 22 37 38 25 39 25 40 41 1.7219 1.383 1.4985 1.4529 1.386 1.4027 1.4435 1.3443 1.3843 1.3694 1.3766 1.3571 1.4259 1.4447 1.4384 1.524 1.1128 1.118 1.4035 1.4045 1.0821 1.4043 1.4088 1.1004 1.0957 1.0969 1.3973 1.0898 1.3966 1.0898 1.3973 1.0951 1.3947 1.0922 1.3987 1.0903 1.3993 1.0904 1.0895 1.3975 1.0902 1.3995 1.0898 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 4 4 9 3 8 9 8 8 9 2 2 5 3 3 6 2 2 2 14 14 26 2 2 15 4 4 7 3 3 18 10 10 10 29 29 30 11 11 20 11 11 21 1 1 5 13 13 23 13 13 24 15 15 22 16 16 22 20 20 21 18 18 25 19 19 25 23 23 24 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 10 11 11 9 13 13 12 17 17 9 12 12 5 7 7 6 7 7 14 26 27 26 27 27 15 16 16 7 28 28 18 19 19 29 30 31 30 31 31 20 32 32 21 33 33 5 6 6 23 34 34 24 35 35 22 36 36 22 37 37 21 38 38 25 39 39 25 40 40 24 41 41 121.0736 120.814 115.721 109.7271 120.4735 129.7983 108.4775 118.2519 113.1506 117.3521 137.7281 104.9099 117.2936 123.8396 118.7629 129.3901 106.5846 124.0245 112.2288 107.4312 108.3204 110.9799 110.2379 107.4661 118.2708 120.5909 121.1284 110.2987 122.5609 127.14 120.1555 119.1108 120.7336 111.1221 112.3918 110.8383 107.7463 106.8645 107.6354 118.9936 120.3862 120.6191 119.0338 120.4125 120.5526 115.3089 116.239 128.4503 119.0429 121.4883 119.4685 119.1817 120.5711 120.247 120.3735 119.6535 119.9727 120.3288 119.6953 119.9759 120.1417 119.9408 119.9174 120.7045 119.2541 120.0414 120.535 119.5098 119.9552 119.8021 120.1371 120.0608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 8 8 8 11 11 11 8 8 10 10 9 13 4 4 13 13 4 4 9 9 3 3 17 17 8 8 17 17 9 9 9 9 12 12 8 8 12 12 8 8 9 9 2 2 2 26 26 26 27 27 27 2 2 16 16 2 2 15 15 3 3 19 19 3 3 18 18 11 11 32 32 11 11 33 33 13 13 34 34 13 13 35 35 15 15 36 36 16 16 37 37 18 18 39 39 19 19 40 40 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 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 8 8 8 8 10 10 10 10 10 10 11 11 11 11 4 4 9 9 9 9 13 13 13 13 12 12 8 8 17 17 9 9 17 17 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 5 7 5 7 14 26 27 14 26 27 15 16 15 16 12 12 6 7 6 7 18 19 18 19 7 28 2 7 1 6 3 7 1 5 2 5 2 5 3 6 3 6 4 28 4 28 29 30 31 29 30 31 29 30 31 20 32 20 32 21 33 21 33 23 34 23 34 24 35 24 35 22 36 22 36 22 37 22 37 25 39 25 39 25 40 25 40 21 38 21 38 20 38 20 38 24 41 24 41 23 41 23 41 4.4952 -179.2653 166.1927 -17.5678 82.3605 -155.3822 -39.5749 -80.22 42.0372 157.8446 114.4672 -66.6671 -82.9035 95.9622 0.0465 -179.6215 179.3344 -0.3257 -1.038 179.3019 -172.6972 7.2243 7.7095 -172.369 0.2592 -179.5357 175.4755 -0.9617 -179.4549 1.0568 -179.4561 0.1509 179.8982 -0.6175 -175.6156 0.5721 3.0322 179.2199 179.5166 -0.1664 0.4578 -179.2252 -179.2063 0.5769 -0.4491 179.3341 -62.2694 58.5654 179.0574 177.512 -61.6532 58.8388 58.5666 179.4013 -60.1066 178.9008 -1.4944 0.0415 179.6463 -178.9864 1.4081 -0.1535 -179.759 -179.9399 -0.131 0.1399 179.9488 -179.9639 -0.1382 -0.0429 179.7828 0.0625 179.9076 -179.5413 0.3038 0.1623 -179.8715 179.7672 -0.2665 -0.1296 179.895 -179.9424 0.0822 -0.0664 179.9637 -179.8927 0.1374 -0.0533 179.9121 -179.8979 0.0674 -0.0611 179.9736 179.9727 0.0074 0.0226 -179.9691 179.9978 0.0062 0.077 -179.9313 -179.9533 0.0384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 246 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 41 41 41 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= 17391 NPrTT= 88982 LenC2= 14589 LenP2D= 45574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 7.87D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00258 0.00405 0.00465 0.00924 0.01131 0.01422 0.01626 0.01671 0.01737 0.01748 0.01777 0.01846 0.01876 0.01973 0.02013 0.02050 0.02059 0.02073 0.02076 0.02084 0.02101 0.02105 0.02106 0.02109 0.02114 0.02117 0.02118 0.02122 0.02123 0.02133 0.02151 0.02333 0.04179 0.04514 0.05020 0.05310 0.05530 0.05767 0.09305 0.12776 0.14405 0.15779 0.15979 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16008 0.16047 0.16091 0.19447 0.21717 0.21998 0.22007 0.22016 0.22187 0.23323 0.23529 0.23866 0.24223 0.24859 0.24914 0.24982 0.24993 0.25013 0.25144 0.25288 0.27011 0.29868 0.30416 0.32068 0.32315 0.32389 0.33684 0.34029 0.34212 0.34391 0.34571 0.34768 0.34777 0.34803 0.34833 0.34837 0.34875 0.34982 0.35179 0.35491 0.36092 0.37549 0.37883 0.38837 0.40653 0.41468 0.41689 0.41699 0.41895 0.43260 0.44689 0.44981 0.45224 0.45341 0.45378 0.45859 0.45879 0.46058 0.46246 0.48329 0.49204 0.50047 0.50910 0.52787 0.53469 0.58349 RFO step: Lambda=-1.96025424D-07. 1 2 3 0.00135422 0.00000103 0.00000000 0.00000051 0.00000005 0.00000005 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 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 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 3.44492 2.60457 2.82376 2.73534 2.66860 2.62730 2.71527 2.55612 2.60510 2.54641 2.59197 2.53992 2.72105 2.71611 2.71337 2.91259 2.08758 2.08126 2.67527 2.67679 2.05362 2.67921 2.67853 2.08429 2.08803 2.08862 2.66998 2.07017 2.66941 2.06958 2.66717 2.06351 2.66367 2.06356 2.67388 2.06986 2.67374 2.06974 2.06973 2.67084 2.07033 2.67352 2.07044 2.06997 2.09727 2.12863 2.04946 1.92956 2.07493 2.27869 1.85167 2.06409 1.95154 2.02431 2.43056 1.82786 2.03541 2.17840 2.06896 2.22601 1.86754 2.18948 1.96501 1.86543 1.87878 1.93078 1.91819 1.90362 2.08911 2.09666 2.09678 1.94811 2.07339 2.26168 2.10675 2.07055 2.10589 1.92328 1.94409 1.91685 1.90462 1.88773 1.88601 2.09134 2.08537 2.10635 2.09099 2.08562 2.10656 2.00492 2.01032 2.26794 2.07781 2.09273 2.11264 2.08366 2.08017 2.11936 2.09765 2.08943 2.09606 2.09793 2.08888 2.09636 2.09161 2.09566 2.09591 2.11041 2.07689 2.09588 2.10559 2.08150 2.09610 2.08301 2.10043 2.09974 -0.05168 3.05826 2.95226 -0.22099 1.53690 -2.62284 -0.57988 -1.47316 0.65029 2.69325 2.00200 -1.17794 -1.27365 1.82959 0.00182 -3.13809 3.11736 -0.00599 -0.02616 3.13367 -3.13432 0.00800 0.00934 -3.13153 0.00319 -3.14071 3.11137 -0.00064 -3.13823 0.00870 -3.11332 0.00686 3.13555 -0.01138 -3.11202 -0.00264 -0.00890 3.10049 3.12311 -0.00072 0.00747 -3.11636 -3.11256 0.03165 -0.00672 3.13749 -1.10742 1.00908 3.09788 3.08986 -1.07682 1.01198 0.98673 3.10323 -1.09115 3.10917 -0.04942 0.00593 3.13053 -3.11628 0.03066 -0.01320 3.13373 -3.13956 0.00261 0.00129 -3.13973 3.13966 -0.00170 -0.00120 3.14061 0.00322 3.13495 -3.12117 0.01055 0.01136 -3.13674 -3.13564 -0.00056 -0.00045 3.14146 3.14056 -0.00072 0.00027 -3.14148 -3.14155 -0.00012 -0.00506 3.13700 -3.13675 0.00532 -0.00226 3.13886 -3.13731 0.00381 -0.00047 3.14159 3.14081 -0.00031 0.00056 -3.14150 -3.14088 0.00025 0.00009 0.00005 0.00002 -0.00002 0.00002 0.00008 -0.00001 0.00005 -0.00004 0.00003 0.00001 -0.00001 0.00006 0.00006 -0.00006 0.00005 0.00002 0.00004 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00004 -0.00005 -0.00001 -0.00005 -0.00001 -0.00004 -0.00002 -0.00005 0.00001 -0.00005 0.00000 -0.00006 -0.00002 -0.00006 -0.00002 -0.00001 -0.00007 -0.00001 -0.00005 -0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00003 0.00000 0.00002 0.00004 0.00003 -0.00005 0.00002 0.00002 0.00006 -0.00007 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00004 0.00001 -0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 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-0.00003 0.00014 0.00026 0.00013 0.00003 0.00014 0.00001 -0.00001 0.00011 -0.00003 0.00005 -0.00013 0.00000 -0.00017 -0.00006 -0.00004 -0.00002 0.00001 0.00002 0.00021 0.00002 0.00021 -0.00002 0.00006 -0.00002 0.00006 0.00002 0.00000 0.00020 0.00017 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00004 -0.00019 -0.00016 -0.00001 0.00003 -0.00009 -0.00005 -0.00002 0.00009 0.00000 0.00011 0.00001 -0.00010 0.00003 -0.00008 -0.00004 0.00001 -0.00007 -0.00002 0.00004 -0.00001 0.00000 -0.00005 0.00019 0.00009 0.00006 -0.00007 0.00006 0.00013 -0.00002 0.00008 -0.00005 0.00003 -0.00007 0.00000 0.00012 0.00006 -0.00007 0.00013 0.00002 0.00004 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00007 -0.00006 0.00001 -0.00004 0.00000 -0.00003 -0.00001 -0.00004 0.00001 -0.00004 0.00000 -0.00005 -0.00003 -0.00004 -0.00002 -0.00001 -0.00006 -0.00001 -0.00003 -0.00002 -0.00002 -0.00009 0.00000 0.00003 -0.00006 0.00006 0.00001 0.00003 0.00012 0.00007 -0.00017 0.00012 0.00004 0.00007 -0.00012 0.00003 -0.00010 -0.00001 0.00011 0.00011 0.00004 -0.00013 -0.00004 -0.00007 0.00009 0.00002 0.00008 -0.00010 -0.00001 -0.00015 0.00015 -0.00002 0.00005 -0.00003 0.00003 0.00001 -0.00016 0.00009 0.00007 -0.00004 0.00008 -0.00010 0.00001 0.00002 0.00001 -0.00003 0.00011 0.00006 -0.00017 0.00000 -0.00011 0.00011 0.00000 -0.00007 0.00007 -0.00002 0.00002 0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00003 -0.00020 -0.00079 -0.00074 -0.00133 -0.00007 -0.00002 0.00003 0.00045 0.00050 0.00055 0.00233 0.00238 0.00180 0.00185 0.00008 -0.00009 -0.00021 -0.00010 -0.00001 0.00009 -0.00040 -0.00039 -0.00061 -0.00060 -0.00002 -0.00007 -0.00084 -0.00028 -0.00110 0.00081 0.00041 0.00029 0.00113 -0.00079 0.00049 -0.00011 0.00037 -0.00024 0.00000 0.00011 0.00009 0.00019 0.00008 0.00014 -0.00004 0.00002 0.00023 0.00037 0.00023 0.00013 0.00028 0.00013 0.00009 0.00023 0.00009 0.00005 -0.00010 0.00000 -0.00016 -0.00006 -0.00003 0.00000 0.00003 0.00003 0.00014 0.00002 0.00013 -0.00003 0.00003 -0.00002 0.00004 0.00001 -0.00001 0.00017 0.00015 0.00000 -0.00001 -0.00003 -0.00004 0.00000 0.00004 -0.00011 -0.00007 0.00000 0.00004 -0.00006 -0.00001 -0.00001 0.00009 0.00001 0.00011 0.00000 -0.00010 0.00001 -0.00008 -0.00001 0.00002 -0.00006 -0.00003 0.00002 -0.00002 -0.00003 -0.00006 3.44511 2.60466 2.82382 2.73526 2.66866 2.62743 2.71525 2.55619 2.60505 2.54644 2.59190 2.53992 2.72117 2.71617 2.71329 2.91272 2.08760 2.08130 2.67529 2.67679 2.05361 2.67924 2.67855 2.08422 2.08797 2.08863 2.66994 2.07017 2.66938 2.06957 2.66713 2.06352 2.66364 2.06356 2.67383 2.06984 2.67371 2.06971 2.06973 2.67078 2.07032 2.67349 2.07042 2.06995 2.09717 2.12863 2.04949 1.92950 2.07499 2.27870 1.85171 2.06421 1.95161 2.02415 2.43069 1.82790 2.03548 2.17828 2.06899 2.22591 1.86753 2.18959 1.96512 1.86547 1.87864 1.93075 1.91812 1.90371 2.08914 2.09673 2.09668 1.94810 2.07325 2.26184 2.10674 2.07059 2.10585 1.92331 1.94411 1.91669 1.90471 1.88780 1.88597 2.09142 2.08527 2.10637 2.09101 2.08563 2.10653 2.00503 2.01037 2.26777 2.07781 2.09262 2.11275 2.08366 2.08010 2.11943 2.09763 2.08945 2.09606 2.09796 2.08886 2.09635 2.09160 2.09567 2.09592 2.11044 2.07688 2.09587 2.10561 2.08147 2.09610 2.08300 2.10042 2.09977 -0.05188 3.05747 2.95152 -0.22232 1.53682 -2.62287 -0.57985 -1.47271 0.65078 2.69380 2.00433 -1.17556 -1.27186 1.83144 0.00190 -3.13818 3.11716 -0.00609 -0.02617 3.13377 -3.13472 0.00761 0.00873 -3.13213 0.00317 -3.14078 3.11053 -0.00092 -3.13933 0.00951 -3.11291 0.00715 3.13668 -0.01217 -3.11153 -0.00275 -0.00853 3.10025 3.12312 -0.00062 0.00756 -3.11618 -3.11248 0.03179 -0.00676 3.13751 -1.10719 1.00945 3.09811 3.09000 -1.07655 1.01211 0.98682 3.10346 -1.09106 3.10922 -0.04952 0.00592 3.13037 -3.11634 0.03064 -0.01321 3.13376 -3.13953 0.00275 0.00131 -3.13960 3.13963 -0.00168 -0.00122 3.14065 0.00323 3.13494 -3.12100 0.01071 0.01137 -3.13675 -3.13567 -0.00060 -0.00045 3.14150 3.14045 -0.00079 0.00027 -3.14143 3.14157 -0.00013 -0.00507 3.13709 -3.13674 0.00542 -0.00226 3.13876 -3.13730 0.00372 -0.00048 -3.14157 3.14075 -0.00034 0.00057 -3.14152 -3.14091 0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000022 0.006414 0.001354 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.700896e-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 R44 1 2 2 2 3 3 3 4 5 5 6 6 7 7 7 10 10 10 11 11 12 13 13 14 14 14 15 15 16 16 18 18 19 19 20 20 21 21 22 23 23 24 24 25 17 8 10 11 4 9 13 12 8 17 9 17 8 9 12 14 26 27 15 16 28 18 19 29 30 31 20 32 21 33 23 34 24 35 22 36 22 37 38 25 39 25 40 41 1.823 1.3783 1.4943 1.4475 1.4122 1.3903 1.4369 1.3526 1.3786 1.3475 1.3716 1.3441 1.4399 1.4373 1.4359 1.5413 1.1047 1.1014 1.4157 1.4165 1.0867 1.4178 1.4174 1.103 1.1049 1.1052 1.4129 1.0955 1.4126 1.0952 1.4114 1.092 1.4096 1.092 1.415 1.0953 1.4149 1.0953 1.0953 1.4133 1.0956 1.4148 1.0956 1.0954 -DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 8 8 10 4 4 9 3 8 9 8 8 9 2 2 5 3 3 6 2 2 2 14 14 26 2 2 15 4 4 7 3 3 18 10 10 10 29 29 30 11 11 20 11 11 21 1 1 5 13 13 23 13 13 24 15 15 22 16 16 22 20 20 21 18 18 25 19 19 25 23 23 24 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 10 11 11 9 13 13 12 17 17 9 12 12 5 7 7 6 7 7 14 26 27 26 27 27 15 16 16 7 28 28 18 19 19 29 30 31 30 31 31 20 32 32 21 33 33 5 6 6 23 34 34 24 35 35 22 36 36 22 37 37 21 38 38 25 39 39 25 40 40 24 41 41 120.1646 121.9614 117.4252 110.5558 118.8848 130.5593 106.0931 118.2636 111.815 115.9846 139.2611 104.7286 116.6206 124.8129 118.5425 127.5407 107.0023 125.4481 112.5866 106.8814 107.6459 110.6257 109.9039 109.0693 119.6974 120.1296 120.1364 111.6183 118.7966 129.5849 120.7081 118.6335 120.6584 110.196 111.3884 109.8276 109.1268 108.1591 108.0602 119.8248 119.4828 120.6852 119.8049 119.4974 120.697 114.8733 115.1826 129.9434 119.05 119.9046 121.0454 119.3849 119.1848 121.4303 120.1867 119.7155 120.0953 120.2023 119.6838 120.1129 119.8406 120.0724 120.087 120.9176 118.9972 120.0852 120.6414 119.261 120.0977 119.3477 120.3458 120.3065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 10 10 11 11 8 8 8 11 11 11 8 8 10 10 9 13 4 4 13 13 4 4 9 9 3 3 17 17 8 8 17 17 9 9 9 9 12 12 8 8 12 12 8 8 9 9 2 2 2 26 26 26 27 27 27 2 2 16 16 2 2 15 15 3 3 19 19 3 3 18 18 11 11 32 32 11 11 33 33 13 13 34 34 13 13 35 35 15 15 36 36 16 16 37 37 18 18 39 39 19 19 40 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 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 8 8 8 8 10 10 10 10 10 10 11 11 11 11 4 4 9 9 9 9 13 13 13 13 12 12 8 8 17 17 9 9 17 17 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 5 7 5 7 14 26 27 14 26 27 15 16 15 16 12 12 6 7 6 7 18 19 18 19 7 28 2 7 1 6 3 7 1 5 2 5 2 5 3 6 3 6 4 28 4 28 29 30 31 29 30 31 29 30 31 20 32 20 32 21 33 21 33 23 34 23 34 24 35 24 35 22 36 22 36 22 37 22 37 25 39 25 39 25 40 25 40 21 38 21 38 20 38 20 38 24 41 24 41 23 41 23 -2.9612 175.2253 169.152 -12.6615 88.0578 -150.2778 -33.2246 -84.4058 37.2586 154.3117 114.7061 -67.4912 -72.9749 104.8278 0.1044 -179.7994 178.6118 -0.3429 -1.499 179.5463 -179.5833 0.4583 0.5351 -179.4232 0.1827 -179.9494 178.2684 -0.0367 -179.8071 0.4982 -178.3798 0.3931 179.6539 -0.6522 -178.3057 -0.1512 -0.5097 177.6447 178.9411 -0.0415 0.4282 -178.5544 -178.3368 1.8135 -0.3852 179.765 -63.4505 57.816 177.4955 177.0361 -61.6974 57.9821 56.5357 177.8022 -62.5183 178.1421 -2.8314 0.3396 179.366 -178.5495 1.7567 -0.7565 179.5497 -179.8837 0.1493 0.0739 -179.8931 179.8894 -0.0977 -0.069 179.9439 0.1846 179.6192 -178.83 0.6047 0.6512 -179.7221 -179.6588 -0.0321 -0.0256 179.9921 179.941 -0.0413 0.0155 -179.9934 180.0022 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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 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 0 333.68979999999976 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5.646325 6.460823 7.611923 5.146521 5.156582 6.518035 5.118301 2.828462 4.539939 8.042419 5.612543 2.451290 2.451158 7.457515 9.197920 8.341007 1.414957 1.414885 0.000000 6.294205 8.222284 3.760973 4.891359 6.792204 4.367089 5.834919 6.892953 4.477372 9.321811 8.789201 5.960785 2.438337 9.904090 9.574096 8.889232 5.663465 1.411407 2.825925 10.377997 9.744437 10.457053 0.000000 7.969046 8.500341 3.744778 4.207766 7.695967 5.531696 6.005925 7.348247 4.999764 9.828512 8.674014 5.536312 2.440609 10.509483 9.273575 8.615831 6.865824 2.832014 1.409554 9.777585 9.149578 9.718158 2.441132 0.000000 7.607401 8.982443 4.262832 5.083851 7.821031 5.465465 6.506170 7.721033 5.284630 10.199488 9.359103 6.325498 2.826155 10.825524 10.052135 9.367603 6.801345 2.457542 2.453802 10.700443 10.054113 10.700930 1.413349 1.414768 0.000000 6.086057 2.100456 6.797692 6.584743 3.750123 6.017637 4.545863 3.318670 5.726045 1.104699 2.601029 5.288132 8.192311 2.189852 2.825033 3.704880 5.081137 8.754628 9.171739 4.020202 4.682263 4.813129 10.162268 10.519718 10.975455 0.000000 4.375228 2.107978 6.096853 6.260329 2.383244 4.759435 4.004386 2.604416 4.833029 1.101353 3.377381 5.136106 7.378086 2.178146 3.984383 4.436739 3.632181 7.683265 8.537238 5.349253 5.694851 6.077077 9.065879 9.793068 10.038095 1.796757 0.000000 6.812701 3.411725 3.236369 2.103987 4.525086 4.649866 2.287195 3.221096 3.343800 4.885785 2.791117 1.086727 4.512480 5.724732 3.177638 2.835392 4.991497 5.715013 4.865004 3.547969 3.238149 3.574965 6.941915 6.267049 7.187727 5.176155 5.394499 0.000000 4.576726 2.815706 6.410376 6.613823 2.883871 5.043885 4.428982 3.156756 5.168090 2.183079 3.782805 5.543812 7.640571 1.102961 4.928635 4.056760 3.962288 7.899292 8.799459 6.034524 5.350648 6.215506 9.251167 10.023359 10.234786 3.101563 2.497591 5.819350 0.000000 6.225826 2.791231 7.041557 6.879879 4.072334 6.218422 4.889178 3.742450 5.977818 2.199675 3.077408 5.644857 8.390317 1.104939 4.041881 3.174377 5.304200 8.909458 9.373857 4.880116 4.196737 4.949320 10.291786 10.691987 11.115940 2.561919 3.104645 5.577078 1.798904 0.000000 5.803867 3.471489 7.819400 7.881625 4.121231 6.501865 5.666286 4.285559 6.578296 2.180077 4.235514 6.679319 9.120332 1.105250 4.991083 4.740751 5.334110 9.434463 10.250782 6.036268 5.836172 6.408133 10.811249 11.523412 11.786858 2.514868 2.531586 6.763286 1.788281 1.788762 0.000000 7.240395 2.689711 6.108884 5.470636 4.701059 6.245243 4.161107 3.670591 5.478976 3.176193 2.175051 4.228182 7.487392 4.464128 1.095489 3.442972 5.796065 8.364780 8.152684 2.185432 3.924779 3.447929 9.710646 9.529478 10.242973 2.626204 3.703883 3.759211 5.183283 4.489658 5.068288 0.000000 6.475253 2.699099 5.042630 4.546014 4.092210 5.231628 3.302341 3.085650 4.451088 3.643532 2.175669 3.447045 6.352654 3.559168 3.442659 1.095173 4.963460 7.183973 7.049756 3.924689 2.185024 3.447611 8.496773 8.384124 9.039287 4.122015 4.518171 3.254053 3.597790 2.999103 4.610925 4.340444 0.000000 4.157561 6.371415 2.711365 4.114598 4.695414 2.258039 4.200946 4.999463 2.763648 7.327797 7.156421 4.775540 2.178574 7.879666 8.042209 7.394804 3.502710 1.091965 3.449634 9.027677 8.451755 9.213650 2.184974 3.923938 3.450826 8.224685 6.998089 5.854022 7.203211 8.368685 8.732904 8.126555 6.967883 0.000000 7.723155 6.978731 2.656342 2.404558 6.722548 5.049963 4.596789 6.032023 4.042761 8.412513 6.890025 3.743961 2.170486 9.158159 7.377928 6.783001 6.240203 3.444696 1.091987 7.733273 7.160863 7.629432 3.917745 2.187363 3.450852 8.977647 8.554801 4.277572 8.841470 9.207029 10.214671 7.724670 6.709029 4.339665 0.000000 9.500505 4.648194 7.385683 6.344797 6.863217 8.146078 5.746852 5.630132 7.115748 5.263373 3.438791 5.231547 8.701453 6.178553 2.174913 3.924889 7.908990 9.824570 9.026190 1.095324 3.442360 2.180857 11.092221 10.397440 11.361375 4.626208 6.029724 4.315806 6.959838 5.782951 6.793179 2.514925 5.020000 9.804209 8.330173 0.000000 8.925319 4.653353 6.511593 5.545548 6.456894 7.384980 5.145961 5.261283 6.342915 5.564024 3.438856 4.604788 7.725276 5.568545 3.924684 2.174245 7.312669 8.821212 8.019977 3.442428 1.095257 2.180925 10.025706 9.334459 10.266218 5.621587 6.566175 3.864948 5.880049 4.730721 6.470604 5.020020 2.514080 8.850259 7.373100 4.349346 0.000000 10.193062 5.370826 7.551723 6.372267 7.544637 8.608293 6.131214 6.230088 7.463709 6.180494 3.923716 5.384701 8.799952 6.617343 3.443322 3.443222 8.514500 10.017991 8.960346 2.180555 2.180647 1.095256 11.226651 10.302031 11.365948 5.815845 7.149671 4.358331 7.235992 5.884397 7.371199 4.353869 4.353633 10.109468 8.162484 2.513028 2.513451 0.000000 6.272652 8.843289 4.642865 5.867656 7.191812 4.759874 6.559833 7.480715 5.145602 9.832587 9.534012 6.851583 3.428047 10.359820 10.362887 9.673767 5.958480 2.165994 3.921482 11.243667 10.606970 11.357220 1.095572 3.436789 2.179505 10.717875 9.485790 7.870281 9.639928 10.821152 11.208100 10.453971 9.226762 2.505751 5.013257 11.973208 10.898191 12.165220 0.000000 9.049098 9.299964 4.619762 4.832885 8.662679 6.571648 6.829423 8.216533 5.941023 10.675425 9.344619 6.185338 3.431123 11.372689 9.864619 9.223120 7.895039 3.927631 2.167247 10.241041 9.617762 10.121717 3.436699 1.095627 2.180963 11.315654 10.696079 6.787708 10.928698 11.491631 12.407713 10.153124 9.041718 5.019538 2.514627 10.806468 9.744094 10.609202 4.346700 0.000000 8.475573 10.072330 5.358194 6.150356 8.858015 6.470757 7.599646 8.802128 6.363159 11.275828 10.453229 7.409109 3.921534 11.886612 11.137672 10.444529 7.793448 3.448996 3.445719 11.767336 11.107469 11.752509 2.182136 2.182995 1.095379 12.059493 11.091085 8.251827 11.270135 12.184573 12.838598 11.320425 10.101056 4.356312 4.358411 12.412247 11.287650 12.391125 2.515951 2.516956 0.000000 0.2944967 0.1335475 0.0957255 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= 274 274 275 275 275 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 17391 NPrTT= 88982 LenC2= 14546 LenP2D= 45362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 8.17D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 273 274 274 274 275 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1465.61551624770 -1465.65910970728 -0.043593459581 -1465.93850913674 -0.279399429454 -1465.93517963264 0.003329504096 -1465.99481429554 -0.059634662903 -1465.99989223430 -0.005077938761 -1466.00026123655 -0.000369002247 -1466.00034156786 -0.000080331311 -1466.00035455709 -0.000012989231 -1466.00034457076 0.000009986328 -1466.00034474459 -0.000000173826 -1466.00034484108 -0.000000096487 -1466.00034525673 -0.000000415653 -1466.00034531933 -0.000000062605 -1466.00034532341 -0.000000004070 -1466.00034532354 -0.000000000132 -1466.00034532357 -0.000000000031 -1466.00034532350 0.000000000065 -1466.00034532 18 1.460333077559e+03 -7.780577928501e+03 2.679928107572e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825462. IVT= 274412 IEndB= 274412 NGot= 939524096 MDV= 49019575 LenX= 49019575 LenY= 48935034 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.71747292e+00 1.17888452e+00 -6.21501159e-02 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 17 7 7 7 7 7 6 6 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 -0.009754086 -0.038694313 -0.001296420 0.002085508 -0.001873999 -0.005934702 0.001195392 -0.018615106 0.000097750 -0.002979484 0.025589600 0.000220690 -0.004624064 0.002831638 0.000255047 -0.000211636 0.003891383 0.000887369 -0.010224397 0.007312429 -0.001208666 0.001717396 -0.012655696 0.004149647 0.008795193 -0.007651194 -0.000392726 -0.004887372 -0.005138753 0.014289636 -0.006838109 -0.014392619 0.006238267 -0.000916634 -0.014390162 -0.000044310 0.015378454 0.001799698 0.000759761 -0.001324398 -0.004684522 -0.007633985 0.000559041 -0.003121338 0.003433987 -0.002211319 -0.005617257 -0.003427943 0.015334100 0.046595332 0.000832810 0.004323636 -0.013742061 0.001928669 0.009974176 0.007034952 0.000218512 0.005331494 0.006355047 0.010033656 0.000446838 0.005383217 -0.010984114 0.004317802 0.010541050 -0.001990705 -0.005412245 -0.006696783 0.000232991 -0.004255313 0.007702492 -0.001013270 -0.011622170 0.001474591 -0.000974015 -0.004221937 0.000462680 -0.002879313 0.001607472 0.007976126 -0.005528619 -0.002712943 0.006413636 -0.000015351 -0.003103035 -0.000684853 0.000701630 0.003152684 0.005331472 -0.001550713 0.004349809 -0.003529318 0.001839098 -0.001240606 -0.002465998 0.002266695 -0.001660028 -0.002488178 -0.001705046 0.002555247 0.003143290 -0.000683919 0.002474026 -0.001755675 0.000425398 0.001153372 0.002014137 0.002631262 0.000089777 0.001396334 -0.003047300 0.001485293 0.003653410 -0.000510465 -0.001862724 -0.002914594 0.000263597 -0.001222823 0.003639028 -0.000497671 -0.005041389 0.000570874 -0.000387221 0.046595332 0.008179746 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1466.01028989048 -1466.01035804967 -0.000068159182 -1466.01032278774 0.000035261924 -1466.01032157529 0.000001212451 -1466.01032352762 -0.000001952331 -1466.01032367723 -0.000000149612 -1466.01032377459 -0.000000097355 -1466.01032377782 -0.000000003231 -1466.01032377842 -0.000000000607 -1466.01032377848 -0.000000000054 -1466.01032377854 -0.000000000056 -1466.01032378 11 1.459814381578e+03 -7.752176250287e+03 2.665982944099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825462. IVT= 274412 IEndB= 274412 NGot= 939524096 MDV= 49019575 LenX= 49019575 LenY= 48935034 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74385 1.22399 0.97496 1.00960 1.09644 0.90617 1.80279 1.78277 1.80171 0.22709 0.22884 0.22787 0.92643 0.66829 0.90467 0.93686 0.58646 0.96851 1.15913 0.83102 0.81066 0.77085 0.95180 0.95983 1.17992 0.08183 0.08188 0.41664 1.15925 0.83091 0.83161 0.75336 0.98644 0.93478 1.13438 0.14291 0.09434 0.40350 1.16007 0.82996 0.91110 0.83392 0.92477 0.99364 0.89884 0.00470 0.16496 0.29713 1.15962 0.83042 0.87308 0.73500 1.02307 1.02350 0.92217 0.03340 0.09854 0.31881 1.15967 0.83035 0.87953 0.74810 1.12116 0.91447 0.91804 0.20396 -0.10630 0.30050 1.17418 0.81393 0.74319 0.44721 0.89345 0.90726 0.86529 -0.04453 -0.06814 0.25908 1.17440 0.81398 0.77367 0.26893 0.87036 0.89323 0.78596 -0.01513 0.03453 0.18569 1.17427 0.81401 0.76450 0.28943 0.89384 0.85940 0.83757 0.09501 -0.07385 0.20052 1.17434 0.81419 0.73764 0.63917 0.86900 0.84073 0.91534 0.12366 0.11364 0.12736 1.17438 0.81399 0.75954 0.36533 0.82934 0.80872 0.93351 0.15893 -0.09127 -0.14066 1.17434 0.81402 0.76344 0.55256 0.89233 0.92053 0.79761 0.07723 0.15617 0.22485 1.17437 0.81408 0.76599 0.30754 0.78736 0.96449 0.82731 -0.08689 -0.17342 0.20942 1.17424 0.81437 0.72606 0.68430 0.92641 0.91493 0.87105 0.22360 0.19529 0.14036 1.17440 0.81403 0.75392 0.54225 0.79742 0.89023 0.92446 0.19170 0.10088 0.18000 1.17440 0.81399 0.75478 0.53523 0.80197 0.89678 0.91341 0.20664 0.10479 0.14939 1.17438 0.81423 0.76294 0.56178 0.89107 0.82209 0.81760 0.32438 0.00652 0.22334 1.17435 0.81407 0.75230 0.55838 0.92052 0.94773 0.75999 0.01420 0.17648 0.23404 1.17435 0.81407 0.75118 0.55458 0.93408 0.92533 0.76555 0.07405 0.17420 0.23478 1.17442 0.81415 0.75654 0.52889 0.79160 0.88581 0.92511 0.21285 0.05499 0.06241 1.17442 0.81414 0.75615 0.53135 0.78678 0.88387 0.93247 0.17244 0.05287 0.11305 1.17443 0.81417 0.75636 0.54117 0.79077 0.90761 0.90165 0.20925 0.15709 -0.01580 1.17441 0.81412 0.75490 0.53801 0.92066 0.93207 0.75151 0.03441 0.06243 0.24577 1.17441 0.81413 0.75510 0.52860 0.91456 0.93646 0.75339 -0.01528 0.09637 0.24702 1.17441 0.81417 0.75538 0.53213 0.93750 0.90930 0.75766 0.14546 -0.02669 0.24692 0.51573 0.26284 0.50937 0.22953 0.51121 0.20382 0.50804 0.23881 0.51052 0.26897 0.50858 0.26921 0.51290 0.23128 0.51279 0.21934 0.50666 0.17730 0.51056 0.20261 0.51465 0.25034 0.51443 0.24838 0.51465 0.24795 0.51552 0.25614 0.51584 0.25663 0.51573 0.25560 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 Cl N N N N N C C 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 -0.017298 -0.243549 -0.271472 -0.019099 -0.017609 0.030514 0.009080 0.214376 0.145282 -0.355063 0.388209 -0.373076 0.409754 -0.670621 -0.369305 -0.351365 -0.398320 -0.352054 -0.402155 -0.206775 -0.217533 -0.236697 -0.228284 -0.204758 -0.246255 0.221433 0.261103 0.284971 0.253148 0.220510 0.222202 0.255815 0.267871 0.316041 0.286830 0.235017 0.237187 0.237400 0.228334 0.227537 0.228671 0.00000 1.87991187e+00 1.34961164e+00 -1.67486970e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7783 3.4304 -0.0043 5.8821 -127.3152 -156.0468 -149.4987 2.2260 3.6108 -0.7283 16.9717 -11.7598 -5.2118 2.2260 3.6108 -0.7283 -52.0018 169.2828 -7.7518 31.1145 64.4066 7.7908 37.1248 35.5953 -7.5864 -1.3004 -9193.3213 -4226.0625 -455.0051 -29.7171 75.6389 28.5248 21.5464 -85.7724 23.9416 -2045.8829 -1781.1865 -769.1977 13.3799 -23.9586 51.1364 0 -1466.0103238 6.725E-9 4.261E-5 12.6180221,-8.7431589,-3.8748631,1.6549503,2.6845579,-0.541474 C01 [X(C19H16Cl1N5)] 1.8799119 1.3496116 -0.0016749 @ -0.000022214 -0.000086595 -0.000025565 0.000033102 0.000082794 0.000062736 -0.000098092 0.000057996 0.000025302 -0.000017082 0.000017152 -0.000019065 0.000005324 0.000103737 -0.000045563 0.000034369 0.000011790 -0.000026344 0.000029359 0.000191097 0.000026352 -0.000003915 -0.000176410 -0.000068213 0.000002088 -0.000109761 -0.000036652 0.000008401 0.000042591 0.000035205 -0.000011373 -0.000036459 -0.000027324 0.000088320 -0.000085792 0.000011139 0.000024212 -0.000005475 -0.000000810 0.000004657 -0.000008163 -0.000101247 0.000040977 0.000057520 -0.000024016 -0.000003849 0.000035431 0.000009160 -0.000026625 0.000009120 0.000124289 -0.000067772 0.000006417 0.000005755 -0.000069841 0.000004811 -0.000010654 -0.000014399 -0.000005363 -0.000026412 0.000004644 -0.000008636 0.000035583 -0.000029341 -0.000027047 0.000003233 0.000015389 0.000051355 -0.000000945 0.000012922 -0.000043474 0.000007131 0.000032377 -0.000023925 0.000001798 0.000024208 0.000009747 -0.000000239 -0.000024077 -0.000026371 0.000012743 -0.000025132 0.000012958 -0.000001505 0.000034306 0.000017288 0.000024175 -0.000011017 -0.000036475 0.000030344 -0.000004016 0.000013837 0.000010168 -0.000008596 0.000003562 -0.000016926 0.000005850 0.000011730 0.000008464 0.000015851 -0.000004939 0.000005806 0.000005940 -0.000007188 -0.000000436 -0.000008876 -0.000001060 -0.000023806 -0.000003569 -0.000005761 0.000014636 -0.000003561 -0.000009509 -0.000006720 0.000005765 0.000006091 0.000006880 0.000005524 -0.000024435 -0.000004071 0.000019766 -0.000014184 0.000005617 333.68979999999976 AuxInfo=1/0/N:14,10,22,25,20,21,23,24,15,16,18,19,12,11,13,7,8,9,17,1,4,5,6,2,3/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,23.2/rA:41ClNNN2N2N2C3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;;s2s5s7;s3s6s7;s2;s2;s4s7;s3;s10;s11;s11;s1s5s6;s13;s13;s15;s16;s20s21;s18;s19;s23s24;s10;s10;s12;s14;s14;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000223755 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H16ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 333.68979999999976 0 1 AuxInfo=1/0/N:14,10,22,25,20,21,23,24,15,16,18,19,12,11,13,7,8,9,17,1,4,5,6,2,3/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,23.2/rA:41ClNNN2N2N2C3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;;s2s5s7;s3s6s7;s2;s2;s4s7;s3;s10;s11;s11;s1s5s6;s13;s13;s15;s16;s20s21;s18;s19;s23s24;s10;s10;s12;s14;s14;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22885.inp" -scrdir="/scratch/" chk=000223755-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 000223755 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 35 14 14 14 14 14 12 12 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 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 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 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000199 0.000044 0.020085 0.004665 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.563350e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2160.3686426940 290 676 290 91 91 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 41 41 41 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 0 333.68979999999976 AuxInfo=1/0/N:14,10,22,25,20,21,23,24,15,16,18,19,12,11,13,7,8,9,17,1,4,5,6,2,3/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,23.2/rA:41ClNNN2N2N2C3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;;s2s5s7;s3s6s7;s2;s2;s4s7;s3;s10;s11;s11;s1s5s6;s13;s13;s15;s16;s20s21;s18;s19;s23s24;s10;s10;s12;s14;s14;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.017791 0.000000 5.160463 4.770353 0.000000 6.233055 4.587040 1.412163 0.000000 2.684295 2.345809 4.103697 4.640426 0.000000 2.686054 4.243153 2.477536 3.635271 2.438829 0.000000 4.528245 2.497807 2.273200 2.307033 2.422956 2.496774 0.000000 3.985281 1.378279 3.606728 3.738796 1.378559 2.869129 1.439919 0.000000 3.931727 3.745956 1.390306 2.303452 2.729540 1.371612 1.437304 2.439820 0.000000 5.089375 1.494271 6.084541 6.039785 2.748253 5.089243 3.849695 2.490433 4.916305 0.000000 6.373576 1.447477 5.104174 4.515046 3.691826 5.221136 2.978774 2.471227 4.403455 2.514056 0.000000 5.907743 3.320424 2.209711 1.352640 3.842699 3.609440 1.435852 2.695943 2.275280 4.802010 3.164528 0.000000 5.737396 6.179235 1.436857 2.453375 5.255448 3.160490 3.689987 4.960408 2.568156 7.447799 6.538183 3.563464 0.000000 5.351869 2.525375 6.809644 6.827696 3.349321 5.662763 4.651158 3.324447 5.614877 1.541278 3.301216 5.628805 8.129468 0.000000 7.365053 2.475841 5.857976 5.095681 4.710320 6.186979 3.890562 3.516679 5.302371 3.219532 1.415693 3.797607 7.265300 4.249585 0.000000 6.948561 2.481938 5.244168 4.543226 4.375470 5.624849 3.386059 3.180007 4.719842 3.492234 1.416495 3.312103 6.617162 3.741759 2.454430 0.000000 1.822973 3.576235 3.593216 4.506249 1.347503 1.344066 2.705776 2.339970 2.248998 4.093459 4.805200 4.089390 4.469327 4.600300 5.812767 5.356008 0.000000 5.203540 6.812430 2.480978 3.756582 5.418633 3.021971 4.443991 5.481576 3.069227 7.914924 7.410785 4.687339 1.417780 8.518019 8.224760 7.559330 4.349684 0.000000 7.154201 7.149225 2.454701 2.798264 6.525282 4.556458 4.668345 6.049459 3.796381 8.511872 7.273313 4.128734 1.417417 9.221874 7.870480 7.233549 5.841378 2.463457 0.000000 8.687517 3.768859 6.628083 5.631093 6.018268 7.321157 4.891808 4.752915 6.296647 4.503385 2.447463 4.439948 7.983941 5.322298 1.412892 2.829570 7.072934 9.081609 8.383229 0.000000 8.336393 3.772649 6.086869 5.130045 5.759060 6.849563 4.497026 4.507773 5.810445 4.704001 2.447649 4.026572 7.393279 4.931145 2.829430 1.412591 6.700800 8.478591 7.781799 2.448744 0.000000 9.118289 4.275589 6.730669 5.646325 6.460824 7.611923 5.146521 5.156583 6.518035 5.118301 2.828463 4.539940 8.042419 5.612543 2.451290 2.451158 7.457515 9.197920 8.341007 1.414957 1.414885 0.000000 6.294206 8.222284 3.760974 4.891359 6.792204 4.367090 5.834919 6.892953 4.477373 9.321812 8.789201 5.960785 2.438338 9.904090 9.574097 8.889233 5.663466 1.411407 2.825925 10.377997 9.744437 10.457054 0.000000 7.969046 8.500341 3.744778 4.207766 7.695966 5.531696 6.005925 7.348247 4.999764 9.828512 8.674014 5.536312 2.440609 10.509483 9.273575 8.615830 6.865824 2.832014 1.409554 9.777585 9.149577 9.718158 2.441132 0.000000 7.607401 8.982443 4.262832 5.083851 7.821030 5.465465 6.506169 7.721033 5.284630 10.199488 9.359103 6.325497 2.826155 10.825524 10.052134 9.367603 6.801345 2.457542 2.453801 10.700443 10.054112 10.700930 1.413349 1.414767 0.000000 6.086057 2.100455 6.797692 6.584743 3.750123 6.017637 4.545863 3.318670 5.726045 1.104699 2.601029 5.288132 8.192311 2.189852 2.825033 3.704880 5.081137 8.754628 9.171739 4.020202 4.682262 4.813129 10.162268 10.519717 10.975455 0.000000 4.375227 2.107978 6.096853 6.260330 2.383244 4.759435 4.004386 2.604417 4.833029 1.101354 3.377381 5.136107 7.378086 2.178146 3.984383 4.436740 3.632181 7.683265 8.537237 5.349254 5.694851 6.077078 9.065879 9.793068 10.038095 1.796758 0.000000 6.812700 3.411724 3.236369 2.103988 4.525085 4.649866 2.287195 3.221095 3.343800 4.885785 2.791116 1.086727 4.512479 5.724732 3.177638 2.835392 4.991497 5.715013 4.865004 3.547969 3.238148 3.574965 6.941915 6.267049 7.187726 5.176154 5.394499 0.000000 4.576726 2.815706 6.410375 6.613823 2.883871 5.043884 4.428982 3.156756 5.168090 2.183079 3.782804 5.543812 7.640570 1.102962 4.928634 4.056760 3.962288 7.899291 8.799458 6.034525 5.350648 6.215507 9.251168 10.023359 10.234786 3.101564 2.497592 5.819349 0.000000 6.225825 2.791231 7.041557 6.879879 4.072334 6.218422 4.889178 3.742450 5.977818 2.199674 3.077408 5.644858 8.390317 1.104939 4.041880 3.174378 5.304199 8.909458 9.373857 4.880116 4.196737 4.949320 10.291786 10.691987 11.115940 2.561919 3.104645 5.577077 1.798904 0.000000 5.803867 3.471489 7.819400 7.881625 4.121231 6.501864 5.666286 4.285559 6.578295 2.180077 4.235513 6.679319 9.120331 1.105249 4.991083 4.740751 5.334110 9.434463 10.250781 6.036268 5.836172 6.408134 10.811249 11.523412 11.786858 2.514869 2.531586 6.763286 1.788281 1.788762 0.000000 7.240395 2.689711 6.108884 5.470637 4.701059 6.245243 4.161108 3.670592 5.478976 3.176193 2.175051 4.228183 7.487392 4.464127 1.095489 3.442972 5.796065 8.364780 8.152685 2.185432 3.924779 3.447929 9.710647 9.529479 10.242973 2.626203 3.703883 3.759211 5.183283 4.489658 5.068288 0.000000 6.475253 2.699099 5.042630 4.546014 4.092210 5.231628 3.302342 3.085650 4.451088 3.643532 2.175669 3.447046 6.352654 3.559168 3.442659 1.095173 4.963459 7.183973 7.049756 3.924689 2.185024 3.447611 8.496774 8.384125 9.039287 4.122015 4.518171 3.254053 3.597789 2.999103 4.610925 4.340445 0.000000 4.157562 6.371415 2.711364 4.114598 4.695414 2.258039 4.200946 4.999463 2.763648 7.327798 7.156420 4.775539 2.178574 7.879666 8.042209 7.394803 3.502710 1.091964 3.449633 9.027677 8.451754 9.213650 2.184974 3.923938 3.450826 8.224685 6.998089 5.854021 7.203211 8.368686 8.732904 8.126556 6.967884 0.000000 7.723155 6.978731 2.656342 2.404558 6.722548 5.049963 4.596789 6.032023 4.042761 8.412514 6.890025 3.743961 2.170486 9.158159 7.377929 6.783001 6.240202 3.444695 1.091987 7.733273 7.160862 7.629432 3.917745 2.187363 3.450852 8.977647 8.554802 4.277572 8.841470 9.207029 10.214670 7.724671 6.709029 4.339664 0.000000 9.500505 4.648194 7.385683 6.344797 6.863217 8.146078 5.746853 5.630132 7.115748 5.263373 3.438791 5.231547 8.701452 6.178553 2.174913 3.924888 7.908990 9.824571 9.026190 1.095324 3.442360 2.180857 11.092221 10.397439 11.361375 4.626208 6.029725 4.315806 6.959839 5.782951 6.793179 2.514925 5.020000 9.804209 8.330174 0.000000 8.925319 4.653353 6.511593 5.545549 6.456894 7.384980 5.145961 5.261283 6.342915 5.564024 3.438857 4.604788 7.725276 5.568545 3.924684 2.174245 7.312668 8.821213 8.019977 3.442428 1.095258 2.180925 10.025707 9.334460 10.266219 5.621587 6.566176 3.864948 5.880049 4.730721 6.470604 5.020020 2.514081 8.850259 7.373101 4.349346 0.000000 10.193063 5.370826 7.551723 6.372267 7.544637 8.608294 6.131215 6.230089 7.463709 6.180494 3.923716 5.384701 8.799952 6.617343 3.443322 3.443223 8.514500 10.017991 8.960346 2.180555 2.180647 1.095256 11.226652 10.302031 11.365948 5.815845 7.149671 4.358332 7.235992 5.884397 7.371200 4.353870 4.353634 10.109468 8.162485 2.513028 2.513451 0.000000 6.272652 8.843290 4.642866 5.867656 7.191812 4.759874 6.559833 7.480715 5.145603 9.832588 9.534012 6.851583 3.428048 10.359821 10.362887 9.673768 5.958481 2.165995 3.921482 11.243667 10.606970 11.357221 1.095572 3.436789 2.179506 10.717876 9.485790 7.870281 9.639928 10.821152 11.208100 10.453972 9.226762 2.505751 5.013257 11.973208 10.898191 12.165221 0.000000 9.049099 9.299964 4.619762 4.832885 8.662679 6.571648 6.829423 8.216533 5.941024 10.675425 9.344618 6.185338 3.431123 11.372690 9.864619 9.223120 7.895039 3.927631 2.167247 10.241041 9.617762 10.121717 3.436700 1.095628 2.180963 11.315654 10.696079 6.787709 10.928698 11.491631 12.407713 10.153124 9.041718 5.019538 2.514627 10.806468 9.744094 10.609203 4.346701 0.000000 8.475573 10.072330 5.358194 6.150356 8.858014 6.470757 7.599646 8.802127 6.363159 11.275828 10.453228 7.409108 3.921534 11.886612 11.137672 10.444529 7.793447 3.448995 3.445719 11.767336 11.107469 11.752509 2.182136 2.182995 1.095379 12.059492 11.091085 8.251827 11.270134 12.184573 12.838597 11.320425 10.101056 4.356312 4.358410 12.412246 11.287650 12.391125 2.515952 2.516955 0.000000 C19H16ClN5 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 0 333.68979999999976 AuxInfo=1/0/N:14,10,22,25,20,21,23,24,15,16,18,19,12,11,13,7,8,9,17,1,4,5,6,2,3/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,23.2/rA:41ClNNN2N2N2C3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;;s2s5s7;s3s6s7;s2;s2;s4s7;s3;s10;s11;s11;s1s5s6;s13;s13;s15;s16;s20s21;s18;s19;s23s24;s10;s10;s12;s14;s14;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2944968 0.1335475 0.0957255 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= 17391 NPrTT= 88982 LenC2= 14546 LenP2D= 45362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 8.17D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 274 274 274 275 275 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1465.64545495741 -1465.68030676746 -0.034851810053 -1465.95000286009 -0.269696092629 -1465.94899788499 0.001004975105 -1466.00562403215 -0.056626147162 -1466.01001658852 -0.004392556374 -1466.01028766575 -0.000271077228 -1466.01033769930 -0.000050033552 -1466.01034489977 -0.000007200468 -1466.01031663645 0.000028263324 -1466.01031626382 0.000000372622 -1466.01031683910 -0.000000575274 -1466.01031731039 -0.000000471290 -1466.01031737196 -0.000000061571 -1466.01031737446 -0.000000002502 -1466.01031737472 -0.000000000261 -1466.01031737471 0.000000000017 -1466.01031737477 -0.000000000069 -1466.01031737 18 1.459814394285e+03 -7.752176314682e+03 2.665982960328e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825938. IVT= 274888 IEndB= 274888 NGot= 939524096 MDV= 49019099 LenX= 49019099 LenY= 48934558 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902563374. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 8.16D+02 1.74D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 2.68D+02 3.37D+00. 123 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 1.19D+00 1.93D-01. 123 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 1.29D-03 3.96D-03. 98 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 4.83D-07 4.73D-05. 21 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 3.93D-11 5.82D-07. 3 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 4.66D-15 7.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 614 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.363 -7.384 293.893 -11.765 -0.510 139.045 622.981 -19.992 604.176 -40.395 -4.903 261.942 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5089.600S Sun Dec 3 05:49:22 2017 -100.69694 -14.09202 -14.05810 -14.04030 -14.01773 -14.01356 -10.02168 -10.01361 -9.99241 -9.97133 -9.95549 -9.94469 -9.94374 -9.93649 -9.93349 -9.93279 -9.93263 -9.93218 -9.93149 -9.90666 -9.90545 -9.90406 -9.90402 -9.90136 -9.89388 -9.17600 -7.00192 -6.98846 -6.98713 -0.98270 -0.93733 -0.90167 -0.83398 -0.80532 -0.79642 -0.77592 -0.75823 -0.72679 -0.70886 -0.70246 -0.69223 -0.67521 -0.67204 -0.62489 -0.60347 -0.58530 -0.57987 -0.57170 -0.56160 -0.54154 -0.52987 -0.51079 -0.49793 -0.47987 -0.46713 -0.45438 -0.44271 -0.43904 -0.43051 -0.42616 -0.41554 -0.40946 -0.40084 -0.39984 -0.39628 -0.39130 -0.38568 -0.38334 -0.37151 -0.36931 -0.35056 -0.34513 -0.33464 -0.33119 -0.32971 -0.32162 -0.31964 -0.31427 -0.30419 -0.28265 -0.27180 -0.27013 -0.26650 -0.25692 -0.25260 -0.24873 -0.24210 -0.22539 -0.22033 -0.21042 -0.19932 -0.08542 -0.06898 -0.06250 -0.05732 -0.03812 -0.02659 -0.01014 0.00162 0.06330 0.06763 0.08170 0.08463 0.08625 0.09016 0.09945 0.10699 0.10924 0.10983 0.11463 0.12103 0.12541 0.13363 0.13486 0.14068 0.14526 0.14985 0.15428 0.16135 0.16391 0.16911 0.17310 0.17573 0.18090 0.18891 0.19534 0.20337 0.20859 0.21885 0.22381 0.22742 0.23239 0.23547 0.24290 0.24768 0.25337 0.26116 0.26456 0.26993 0.27592 0.27769 0.27898 0.28382 0.28581 0.29582 0.30104 0.30477 0.31030 0.31681 0.32330 0.32346 0.33111 0.33348 0.33536 0.34478 0.34693 0.35617 0.35938 0.36515 0.36824 0.37018 0.37887 0.38534 0.38551 0.38756 0.39394 0.39947 0.40226 0.40697 0.41492 0.41752 0.42396 0.42682 0.42912 0.43234 0.43459 0.44611 0.45654 0.46742 0.47105 0.47623 0.47957 0.48869 0.49355 0.51544 0.53232 0.53750 0.54396 0.56120 0.56776 0.57184 0.58271 0.58628 0.59833 0.60472 0.60769 0.62453 0.62758 0.63444 0.63789 0.64256 0.65310 0.65832 0.67106 0.67629 0.68681 0.70374 0.71292 0.71843 0.72581 0.73450 0.74503 0.76632 0.79198 0.79833 0.80997 0.83125 0.86949 0.87579 0.89272 0.89385 0.89758 0.90787 0.91079 0.93643 0.94358 0.96402 0.97821 0.98903 0.99879 1.00455 1.01338 1.03100 1.04219 1.06186 1.07394 1.07853 1.09640 1.10172 1.11183 1.11774 1.13102 1.14554 1.15655 1.17196 1.19052 1.20769 1.21885 1.23757 1.25360 1.31784 1.32249 1.37567 1.40427 1.42648 1.44639 1.48291 1.49014 1.52883 1.54302 1.59920 5.88271 5.90872 5.91471 8.85328 22.27527 22.31775 22.36694 22.45232 22.50808 22.52923 22.53774 22.55694 22.56160 22.57999 22.60682 22.61272 22.63577 22.63961 22.64986 22.68523 22.72809 22.74815 22.77567 31.47863 31.50467 31.52212 31.53765 31.58205 217.75968 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 Cl N N N N N C C 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 -0.017318 -0.243563 -0.271472 -0.019100 -0.017596 0.030566 0.009112 0.214343 0.145186 -0.354993 0.388158 -0.373088 0.409819 -0.670644 -0.369296 -0.351351 -0.398290 -0.352051 -0.402181 -0.206767 -0.217524 -0.236705 -0.228290 -0.204754 -0.246263 0.221425 0.261085 0.284971 0.253153 0.220510 0.222205 0.255815 0.267878 0.316046 0.286825 0.235015 0.237188 0.237405 0.228338 0.227531 0.228674 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 Cl N N N N N C C C C C C C C C C C C C C C C C C C -0.017318 -0.243563 -0.271472 -0.019100 -0.017596 0.030566 0.009112 0.214343 0.145186 0.127517 0.388158 -0.088117 0.409819 0.025225 -0.113482 -0.083474 -0.398290 -0.036004 -0.115356 0.028247 0.019664 0.000700 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