Gaussian 09 GINC-KIMIK2073 CBGUSER 000267771 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 273.63629999999984 0 1 AuxInfo=1/0/N:17,18,11,12,13,9,8,10,20,15,7,16,19,14,1,6,5,4,3,2/E:(1,2)(4,5)/CRV:9.3,10.3,12.3,13.3,14.3,16.2,17.2,18.2/rA:42ClNNN2N2N2CCCCCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s8;s3s9;s7;s3;s3;s2s5;s2s4;s4s14;s12;s13;s1s6s16;s5s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s17;s17;s17;s18;s18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10248.inp" -scrdir="/scratch/" chk=000267771.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 000267771 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 16 17 17 17 18 18 18 20 19 7 14 15 10 12 13 15 16 14 20 19 20 8 11 21 9 22 23 10 24 25 26 27 28 29 30 17 31 32 18 33 34 16 35 19 36 37 38 39 40 41 42 1.7058 1.4946 1.3956 1.4286 1.4992 1.5016 1.5009 1.3413 1.3997 1.3742 1.3497 1.3458 1.3872 1.5385 1.5281 1.1238 1.5313 1.1067 1.1174 1.5407 1.1105 1.1061 1.1133 1.1116 1.0965 1.1028 1.0959 1.5296 1.1107 1.1146 1.5298 1.1112 1.114 1.4555 1.0828 1.413 1.0997 1.0954 1.0947 1.099 1.0952 1.0946 1.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 14 10 10 12 15 14 19 2 2 2 8 8 11 7 7 7 9 9 22 8 8 8 10 10 24 3 3 3 9 9 26 7 7 7 28 28 29 3 3 3 17 17 31 3 3 3 18 18 33 2 2 5 2 2 4 4 4 14 12 12 12 36 36 37 13 13 13 39 39 40 1 1 6 5 5 6 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 14 15 15 12 13 13 16 20 20 8 11 21 11 21 21 9 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 28 29 30 29 30 30 17 31 32 31 32 32 18 33 34 33 34 34 5 16 16 4 35 35 14 19 19 36 37 38 37 38 38 39 40 41 40 41 41 6 16 16 6 42 42 127.6009 126.2939 105.9711 111.8065 111.2164 111.1622 105.6732 114.3208 118.578 110.0009 109.3762 106.433 111.5471 109.8878 109.4609 112.7748 109.5023 110.455 110.1771 109.1702 104.4345 111.769 109.8135 110.6072 109.2578 108.8689 106.3672 110.9388 107.8281 112.9089 109.1647 109.2964 106.5438 112.1662 111.6262 111.2211 106.8116 107.6595 107.0807 109.3721 112.9138 108.8142 110.3734 108.8577 106.3909 110.1724 112.8729 107.9865 110.1942 108.891 106.5671 130.8374 105.7755 123.3851 112.8318 121.7792 125.387 109.7469 133.9718 116.2811 110.6636 112.0794 111.1385 106.7785 108.0185 107.9648 110.6716 112.1293 111.0086 107.0341 107.874 107.9312 118.6656 120.6254 120.709 126.7235 117.7834 115.493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 15 15 15 7 7 15 15 7 7 14 14 12 12 12 13 13 13 10 10 10 13 13 13 10 10 10 12 12 12 16 16 15 15 20 20 14 14 20 20 19 19 2 2 2 11 11 11 21 21 21 2 2 2 8 8 8 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 3 3 3 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 2 2 5 5 4 4 14 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 7 7 7 7 7 7 14 14 14 14 15 15 15 15 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 15 15 16 16 14 14 20 20 19 19 20 20 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 19 19 19 19 8 11 21 8 11 21 5 16 5 16 4 35 4 35 9 26 27 9 26 27 17 31 32 17 31 32 18 33 34 18 33 34 2 35 14 19 2 16 6 42 1 16 5 42 9 22 23 9 22 23 9 22 23 28 29 30 28 29 30 28 29 30 10 24 25 10 24 25 10 24 25 3 26 27 3 26 27 3 26 27 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 4 19 4 19 1 6 1 6 -63.9807 58.8607 177.0208 111.2072 -125.9514 -7.7913 -4.2319 176.2863 179.8009 0.3192 -176.4612 4.0354 -0.4253 -179.9287 -68.3794 172.1296 54.7014 166.701 47.21 -70.2182 155.0854 -81.5977 36.2856 -79.965 43.3519 161.2352 -74.1326 49.5183 167.0562 160.587 -75.7621 41.7758 0.3334 179.8156 -0.1167 179.7276 -179.9463 -0.5436 0.2164 -179.8406 179.7676 -0.2976 0.2024 -179.7418 -67.4775 169.4601 54.9823 170.9675 47.9051 -66.5727 49.3829 -73.6795 171.8427 54.6391 -65.1939 175.2757 176.5555 56.7226 -62.8079 -61.6129 178.5541 59.0237 176.9486 55.5242 -61.5713 -60.3658 178.2099 61.1144 53.7711 -67.6533 175.2512 -57.9222 60.7651 176.9382 63.8229 -177.4899 -61.3168 179.5987 -61.714 54.459 -50.8705 68.2023 -170.8876 -175.6786 -56.6057 64.3043 67.9022 -173.0249 -52.1149 -50.1191 69.3153 -169.8747 -175.3126 -55.8782 64.9318 68.1374 -172.4282 -51.6182 -0.1373 179.9877 -179.6677 0.4572 0.0905 -179.8431 179.927 -0.0065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 70610 LenC2= 12706 LenP2D= 40198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.64D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00246 0.00277 0.00356 0.00356 0.00376 0.00385 0.00398 0.00500 0.00649 0.01093 0.01611 0.01678 0.01776 0.01806 0.01954 0.02033 0.02085 0.02177 0.02199 0.03389 0.03588 0.03800 0.03934 0.04451 0.04591 0.04643 0.04725 0.04768 0.04812 0.05332 0.05413 0.05436 0.05477 0.05512 0.05556 0.05583 0.05665 0.05718 0.06116 0.08284 0.08563 0.09296 0.09413 0.09443 0.12063 0.12278 0.12903 0.12945 0.12990 0.14562 0.15132 0.15716 0.16000 0.16001 0.16002 0.16005 0.16014 0.16036 0.16050 0.16255 0.17660 0.18012 0.18042 0.19233 0.20218 0.21663 0.21986 0.22420 0.23006 0.23372 0.24105 0.24620 0.25003 0.25063 0.25226 0.25729 0.27377 0.28761 0.29334 0.29521 0.29657 0.30117 0.30573 0.31418 0.31878 0.32048 0.32233 0.32287 0.32328 0.32455 0.32527 0.32687 0.32835 0.32952 0.32985 0.33078 0.33286 0.33394 0.33543 0.33806 0.33856 0.33987 0.34104 0.34189 0.34255 0.34267 0.34400 0.35139 0.35464 0.35943 0.39632 0.42624 0.43116 0.45830 0.46416 0.49112 0.53008 0.53548 0.54803 RFO step: Lambda=-2.65001075D-08. 1 2 0.00072766 0.00000018 0.00000008 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 3.42632 2.82315 2.63655 2.65054 2.80863 2.81563 2.81262 2.54400 2.64991 2.57147 2.57239 2.53577 2.60010 2.92744 2.91688 2.09625 2.91383 2.09539 2.08762 2.92427 2.09388 2.09854 2.09027 2.11597 2.08695 2.08413 2.08691 2.91148 2.11663 2.08933 2.91228 2.11739 2.08816 2.72965 2.05755 2.66885 2.08639 2.08825 2.08988 2.08633 2.08902 2.09033 2.06484 2.22594 2.20942 1.84758 1.96334 1.96897 1.96573 1.80999 1.97176 2.06807 1.93522 1.92480 1.82760 1.96487 1.90040 1.90556 1.99179 1.86955 1.91846 1.91102 1.90389 1.86477 1.96023 1.91535 1.92625 1.91126 1.89013 1.85763 1.97076 1.88693 1.94644 1.89184 1.90534 1.85827 1.94144 1.92795 1.91250 1.89784 1.88967 1.89340 1.97175 1.93990 1.88286 1.91888 1.89178 1.85386 1.97386 1.94316 1.87935 1.91628 1.89049 1.85575 2.25058 1.83903 2.19357 1.99600 2.11771 2.16948 1.93218 2.35064 2.00036 1.91970 1.95519 1.92830 1.88322 1.89832 1.87743 1.91976 1.95658 1.92722 1.88449 1.89795 1.87613 2.06230 2.10061 2.12027 2.21233 2.04382 2.02703 -1.11673 1.07166 3.11954 1.99766 -2.09713 -0.04925 -0.02433 3.11972 3.13997 0.00083 -3.12032 0.02303 -0.00115 -3.14099 -1.36311 2.82713 0.78994 2.67296 0.58002 -1.45717 2.70500 -1.41153 0.61426 -1.32939 0.83726 2.86306 -1.32288 0.84446 2.87224 2.71443 -1.40141 0.62637 0.00092 3.14069 -0.00033 3.13885 3.14128 -0.00323 0.00069 3.14056 -3.14154 -0.00018 0.00095 -3.13893 -1.05728 3.10771 1.08790 3.06019 0.94200 -1.07782 0.94453 -1.17367 3.08971 0.98327 -1.12604 3.07211 -3.12846 1.04541 -1.03962 -1.01574 -3.12506 1.07310 3.09730 0.96700 -1.07488 -1.09080 3.06209 1.02021 0.94422 -1.18608 3.05523 -1.07636 1.01376 3.03118 1.05626 -3.13681 -1.11938 3.07517 -1.11789 0.89953 -0.99863 1.09574 -3.09456 3.10642 -1.08239 1.01050 1.08697 -3.10185 -1.00896 -1.00452 1.09241 -3.09934 3.09670 -1.08955 1.00189 1.07713 -3.10912 -1.01768 -0.00033 -3.14004 -3.13957 0.00390 0.00027 -3.14108 3.13939 -0.00196 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00004 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00004 -0.00003 0.00003 0.00001 -0.00005 0.00003 0.00003 -0.00001 -0.00005 -0.00004 -0.00005 -0.00003 -0.00003 -0.00005 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00007 -0.00007 0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00003 -0.00004 0.00005 -0.00003 0.00002 0.00000 0.00001 -0.00002 0.00003 -0.00004 0.00008 0.00005 -0.00010 0.00004 -0.00004 -0.00005 0.00013 -0.00001 0.00005 -0.00005 -0.00002 -0.00011 0.00003 0.00000 0.00001 -0.00005 -0.00002 0.00003 0.00000 0.00009 0.00001 -0.00003 -0.00003 -0.00005 0.00000 0.00005 -0.00006 -0.00001 0.00002 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00006 -0.00005 -0.00002 0.00000 0.00002 0.00004 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00005 0.00000 0.00000 -0.00004 -0.00003 -0.00006 0.00003 0.00003 0.00002 -0.00006 0.00003 -0.00018 -0.00024 -0.00026 -0.00025 -0.00031 -0.00033 0.00002 0.00007 0.00007 0.00013 -0.00013 0.00005 -0.00019 -0.00001 -0.00014 -0.00015 -0.00004 0.00000 -0.00001 0.00010 0.00018 0.00022 0.00021 0.00004 0.00007 0.00007 0.00012 0.00015 0.00014 0.00022 0.00025 0.00024 0.00016 -0.00002 -0.00007 -0.00002 0.00006 -0.00001 0.00007 -0.00013 0.00005 0.00005 -0.00010 0.00010 -0.00040 -0.00038 -0.00034 -0.00035 -0.00034 -0.00029 -0.00033 -0.00031 -0.00026 -0.00009 -0.00005 -0.00010 -0.00012 -0.00008 -0.00013 -0.00011 -0.00007 -0.00011 0.00007 -0.00008 0.00001 0.00007 -0.00008 0.00001 0.00002 -0.00013 -0.00004 -0.00016 -0.00013 -0.00030 0.00000 0.00002 -0.00015 -0.00007 -0.00004 -0.00021 -0.00025 -0.00026 -0.00026 -0.00035 -0.00036 -0.00036 -0.00026 -0.00026 -0.00027 0.00027 0.00031 0.00031 0.00021 0.00025 0.00025 0.00021 0.00025 0.00025 -0.00004 -0.00008 0.00001 -0.00003 -0.00005 -0.00005 0.00001 0.00000 3.42634 2.82312 2.63660 2.65057 2.80858 2.81559 2.81260 2.54400 2.65000 2.57149 2.57245 2.53578 2.60010 2.92743 2.91688 2.09628 2.91384 2.09539 2.08766 2.92435 2.09387 2.09853 2.09029 2.11596 2.08692 2.08410 2.08688 2.91152 2.11660 2.08936 2.91229 2.11734 2.08819 2.72968 2.05754 2.66880 2.08635 2.08820 2.08985 2.08630 2.08898 2.09031 2.06485 2.22591 2.20944 1.84759 1.96336 1.96890 1.96567 1.81000 1.97175 2.06804 1.93522 1.92479 1.82763 1.96483 1.90045 1.90553 1.99182 1.86955 1.91847 1.91100 1.90392 1.86472 1.96031 1.91540 1.92616 1.91130 1.89009 1.85758 1.97089 1.88692 1.94649 1.89179 1.90531 1.85816 1.94147 1.92795 1.91250 1.89779 1.88965 1.89343 1.97175 1.93999 1.88288 1.91885 1.89174 1.85381 1.97387 1.94321 1.87929 1.91627 1.89051 1.85575 2.25060 1.83903 2.19354 1.99599 2.11776 2.16943 1.93216 2.35064 2.00039 1.91974 1.95520 1.92830 1.88319 1.89831 1.87742 1.91977 1.95663 1.92722 1.88450 1.89791 1.87611 2.06224 2.10064 2.12030 2.21235 2.04377 2.02706 -1.11691 1.07143 3.11928 1.99741 -2.09743 -0.04958 -0.02431 3.11979 3.14004 0.00096 -3.12045 0.02307 -0.00134 -3.14100 -1.36325 2.82698 0.78990 2.67296 0.58001 -1.45707 2.70518 -1.41132 0.61448 -1.32935 0.83734 2.86313 -1.32276 0.84461 2.87238 2.71465 -1.40116 0.62661 0.00108 3.14067 -0.00040 3.13884 3.14134 -0.00323 0.00077 3.14044 -3.14149 -0.00013 0.00085 -3.13884 -1.05768 3.10732 1.08756 3.05984 0.94166 -1.07811 0.94421 -1.17398 3.08944 0.98318 -1.12609 3.07202 -3.12858 1.04533 -1.03975 -1.01584 -3.12512 1.07299 3.09737 0.96692 -1.07487 -1.09073 3.06201 1.02022 0.94424 -1.18621 3.05519 -1.07652 1.01363 3.03088 1.05626 -3.13678 -1.11953 3.07511 -1.11793 0.89932 -0.99889 1.09548 -3.09482 3.10607 -1.08275 1.01013 1.08671 -3.10211 -1.00923 -1.00425 1.09273 -3.09902 3.09692 -1.08929 1.00214 1.07734 -3.10887 -1.01743 -0.00037 -3.14012 -3.13956 0.00387 0.00022 -3.14113 3.13939 -0.00196 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.003141 0.000728 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.474958e-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 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 16 17 17 17 18 18 18 20 19 7 14 15 10 12 13 15 16 14 20 19 20 8 11 21 9 22 23 10 24 25 26 27 28 29 30 17 31 32 18 33 34 16 35 19 36 37 38 39 40 41 42 1.8131 1.4939 1.3952 1.4026 1.4863 1.49 1.4884 1.3462 1.4023 1.3608 1.3613 1.3419 1.3759 1.5491 1.5435 1.1093 1.5419 1.1088 1.1047 1.5475 1.108 1.1105 1.1061 1.1197 1.1044 1.1029 1.1043 1.5407 1.1201 1.1056 1.5411 1.1205 1.105 1.4445 1.0888 1.4123 1.1041 1.1051 1.1059 1.104 1.1055 1.1062 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 14 10 10 12 15 14 19 2 2 2 8 8 11 7 7 7 9 9 22 8 8 8 10 10 24 3 3 3 9 9 26 7 7 7 28 28 29 3 3 3 17 17 31 3 3 3 18 18 33 2 2 5 2 2 4 4 4 14 12 12 12 36 36 37 13 13 13 39 39 40 1 1 6 5 5 6 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 14 15 15 12 13 13 16 20 20 8 11 21 11 21 21 9 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 28 29 30 29 30 30 17 31 32 31 32 32 18 33 34 33 34 34 5 16 16 4 35 35 14 19 19 36 37 38 37 38 38 39 40 41 40 41 41 6 16 16 6 42 42 127.537 126.5905 105.8585 112.4911 112.8136 112.6282 103.7047 112.9735 118.4918 110.8797 110.2831 104.7135 112.5786 108.8849 109.1803 114.1214 107.1171 109.9199 109.4936 109.0847 106.8432 112.3128 109.7413 110.3661 109.5072 108.2965 106.4346 112.916 108.1131 111.5229 108.3946 109.1677 106.4708 111.2364 110.4633 109.578 108.738 108.27 108.4838 112.9729 111.148 107.8801 109.9439 108.3908 106.2185 113.0939 111.3346 107.679 109.7948 108.317 106.3267 128.9486 105.3688 125.6824 114.3622 121.3357 124.302 110.7057 134.6819 114.6123 109.9904 112.024 110.4834 107.9008 108.7659 107.5688 109.9944 112.104 110.4215 107.9736 108.7443 107.4944 118.1612 120.3563 121.4825 126.7571 117.1025 116.1403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 15 15 15 7 7 15 15 7 7 14 14 12 12 12 13 13 13 10 10 10 13 13 13 10 10 10 12 12 12 16 16 15 15 20 20 14 14 20 20 19 19 2 2 2 11 11 11 21 21 21 2 2 2 8 8 8 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 3 3 3 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 2 2 5 5 4 4 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 7 7 7 7 7 7 14 14 14 14 15 15 15 15 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 15 15 16 16 14 14 20 20 19 19 20 20 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 19 19 19 8 11 21 8 11 21 5 16 5 16 4 35 4 35 9 26 27 9 26 27 17 31 32 17 31 32 18 33 34 18 33 34 2 35 14 19 2 16 6 42 1 16 5 42 9 22 23 9 22 23 9 22 23 28 29 30 28 29 30 28 29 30 10 24 25 10 24 25 10 24 25 3 26 27 3 26 27 3 26 27 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 4 19 4 19 1 6 1 -63.984 61.4018 178.7364 114.4577 -120.1565 -2.8219 -1.3938 178.7471 179.9068 0.0477 -178.7814 1.3193 -0.0659 -179.9653 -78.1005 161.9827 45.2601 153.1495 33.2327 -83.4899 154.985 -80.8748 35.1948 -76.1685 47.9717 164.0413 -75.7956 48.384 164.5675 155.5255 -80.2949 35.8886 0.0524 179.9483 -0.019 179.8431 179.9824 -0.1849 0.0398 179.941 -179.997 -0.0105 0.0544 -179.8477 -60.5775 178.0586 62.3318 175.3363 53.9724 -61.7544 54.1178 -67.2461 177.0272 56.3375 -64.5175 176.0192 -179.2473 59.8977 -59.5656 -58.1975 -179.0525 61.4841 177.4622 55.405 -61.5859 -62.4981 175.4447 58.4538 54.0997 -67.9575 175.0515 -61.6709 58.0841 173.674 60.5192 -179.7258 -64.1358 176.1944 -64.0506 51.5393 -57.2176 62.781 -177.3052 177.9848 -62.0166 57.8971 62.2787 -177.7228 -57.809 -57.5548 62.5906 -177.5789 177.4281 -62.4265 57.404 61.715 -178.1395 -58.309 -0.019 -179.9112 -179.8841 0.2237 0.0155 -179.9707 179.8736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 273.63629999999984 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74383 1.22401 0.97476 1.00920 1.09948 0.89532 1.79182 1.79911 1.79759 0.22778 0.22703 0.22711 0.78878 0.88388 0.86451 0.70539 0.84561 0.80871 1.15927 0.83090 0.83003 0.74211 1.04050 1.00782 1.01212 0.25450 0.14551 0.17329 1.15953 0.83075 0.83792 0.79255 0.93253 0.89592 1.14291 0.10635 0.07402 0.35250 1.15982 0.83025 0.89101 0.76448 0.99386 0.89548 1.01633 0.23581 0.01046 0.23770 1.15973 0.83029 0.88454 0.74765 1.01313 0.94844 0.97213 0.28769 0.02751 0.14856 1.15975 0.83033 0.88741 0.73139 0.92019 1.09032 0.91857 0.12696 0.27623 0.01339 1.17440 0.81409 0.73595 0.57183 0.81847 0.84407 0.91494 0.04262 0.07669 0.02495 1.17426 0.81420 0.72276 0.63519 0.85531 0.93026 0.88780 0.08013 0.17554 0.10172 1.17427 0.81416 0.72244 0.63166 0.88447 0.90460 0.87743 0.10488 0.19847 0.11601 1.17435 0.81416 0.72913 0.64763 0.89951 0.82195 0.89985 0.12594 0.07571 0.16914 1.17419 0.81429 0.72308 0.71166 0.92973 0.93583 0.86854 0.22728 0.22314 0.13756 1.17435 0.81423 0.73280 0.62041 0.87771 0.86204 0.88384 0.13267 0.08557 0.13158 1.17435 0.81423 0.73439 0.61184 0.80631 0.90371 0.91205 0.05546 0.14931 0.13891 1.17430 0.81411 0.76608 0.28316 0.86797 0.83647 0.87695 0.14795 -0.00654 0.06522 1.17446 0.81415 0.78354 0.43804 0.80524 0.92030 0.82711 0.16499 0.15343 0.13918 1.17427 0.81397 0.75758 0.35413 0.87096 0.89544 0.85156 0.12868 -0.08939 0.15832 1.17422 0.81430 0.72716 0.67859 0.91603 0.90696 0.89876 0.21108 0.18595 0.18036 1.17423 0.81432 0.72809 0.66961 0.91637 0.90700 0.89752 0.21026 0.19745 0.18637 1.17434 0.81402 0.75798 0.62051 0.82919 0.88832 0.86834 0.09552 0.19288 0.07813 1.17447 0.81422 0.78272 0.48679 0.80537 0.84681 0.90014 0.20271 0.18873 0.16722 0.51065 0.30056 0.51230 0.28992 0.50129 0.21997 0.51507 0.27622 0.51471 0.28370 0.51446 0.28832 0.51580 0.28713 0.51301 0.25947 0.50629 0.22684 0.51281 0.26199 0.51541 0.28824 0.51580 0.28274 0.51530 0.29796 0.51436 0.28337 0.51296 0.21021 0.51088 0.24520 0.51659 0.27376 0.51370 0.27145 0.51012 0.25512 0.51728 0.27290 0.51404 0.27087 0.50937 0.24075 -4.4398 3.9808 -0.4392 5.9792 -137.6828 -122.1537 -129.9831 7.5711 4.5985 -0.0608 -7.7430 7.7862 -0.0432 7.5711 4.5985 -0.0608 -81.0868 105.4629 -1.4925 -24.6396 34.7184 3.3878 -13.2244 22.2249 -13.1407 5.8422 -6052.6077 -2362.5603 -1063.6879 349.2365 -34.1832 349.7620 -23.2952 -48.3043 -64.6230 -1415.5402 -1225.1483 -543.9506 23.9969 -71.9027 99.1183 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.63629999999984 AuxInfo=1/0/N:17,18,11,12,13,9,8,10,20,15,7,16,19,14,1,6,5,4,3,2/E:(1,2)(4,5)/CRV:9.3,10.3,12.3,13.3,14.3,16.2,17.2,18.2/rA:42ClNNN2N2N2CCCCCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s8;s3s9;s7;s3;s3;s2s5;s2s4;s4s14;s12;s13;s1s6s16;s5s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s17;s17;s17;s18;s18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.059115 0.000000 7.724497 4.766531 0.000000 3.362875 2.310286 6.160217 0.000000 4.644398 2.487005 4.604075 3.649185 0.000000 2.717459 4.092121 6.130822 3.766967 2.446999 0.000000 6.529366 1.493947 4.485996 3.741373 3.163473 5.270032 0.000000 7.117609 2.506269 3.067297 4.621977 3.409894 5.605920 1.549136 0.000000 7.130837 3.058165 2.528776 4.610749 4.229462 6.013203 2.594173 1.541932 0.000000 8.058400 4.461465 1.486265 5.925612 5.063683 6.763206 3.965383 2.565929 1.547458 0.000000 7.120879 2.492627 5.463819 4.644424 3.335572 5.567992 1.543546 2.572650 3.961504 5.137836 0.000000 6.899031 4.962314 1.489966 5.815058 4.642594 5.580517 5.119308 3.959348 3.191654 2.474517 6.222124 0.000000 9.038823 6.136858 1.488376 7.629223 5.732528 7.269272 5.687725 4.180475 3.809218 2.477836 6.470949 2.478251 0.000000 4.107030 1.395204 4.798478 2.342049 1.360762 2.719911 2.591980 3.209640 3.779331 4.915712 3.174261 4.744823 6.128639 0.000000 4.643199 1.402606 5.622047 1.346224 3.568393 4.493206 2.587916 3.608294 3.694845 5.155866 3.634775 5.584102 7.071476 2.232354 0.000000 2.805395 2.258615 5.693664 1.402272 2.496233 2.403042 3.724139 4.420640 4.638635 5.786349 4.414823 5.305954 7.092012 1.444470 2.161754 0.000000 6.406660 5.312438 2.526982 6.024111 4.255567 4.792634 5.665724 4.670687 4.308623 3.808283 6.531858 1.540691 3.172430 4.688224 6.032702 5.194148 0.000000 9.826085 6.417672 2.527784 8.238851 5.946856 7.806274 5.675439 4.180921 4.279596 3.171385 6.141709 3.815502 1.541112 6.490741 7.529375 7.662192 4.304998 0.000000 1.813132 3.561582 6.279720 2.597325 2.832027 1.341871 4.952537 5.485499 5.709881 6.652903 5.470601 5.678946 7.580718 2.404229 3.565542 1.412297 5.199110 8.216162 0.000000 4.003568 3.624351 5.328907 4.113114 1.361253 1.375914 4.497557 4.690802 5.339327 6.019793 4.628141 5.064999 6.372424 2.269502 4.435808 2.735787 4.297559 6.711852 2.335647 0.000000 7.048496 2.074661 5.072541 3.934775 4.194052 6.132113 1.109287 2.177786 2.791718 4.250310 2.176726 5.715262 6.274837 3.412204 2.612877 4.287216 6.458390 6.286046 5.629722 5.492208 0.000000 8.196157 3.438934 3.468290 5.628045 4.282906 6.594098 2.154176 1.108832 2.179025 2.829727 2.733003 4.633934 4.267680 4.210204 4.518830 5.470791 5.408055 3.920838 6.538701 5.580388 2.521383 0.000000 6.841588 2.778914 2.672687 4.817704 2.757337 4.999734 2.187779 1.104721 2.170685 2.754987 2.837271 3.524185 3.717333 2.977833 4.038038 4.290475 3.927806 3.703020 5.124572 3.946517 3.094653 1.777578 0.000000 6.158525 2.689474 2.790794 3.775776 3.867723 5.287738 2.812673 2.181620 1.108032 2.183456 4.274642 2.906622 4.239677 3.232943 3.084539 3.827077 3.918445 4.962954 4.858290 4.825152 3.072291 3.095221 2.558695 0.000000 7.710565 3.466674 3.462773 4.882003 5.101338 6.856692 2.871115 2.191484 1.110502 2.169517 4.268893 4.111426 4.609916 4.461901 3.823290 5.199894 5.341221 5.008138 6.397872 6.258893 2.618317 2.514066 3.095447 1.776851 0.000000 9.017491 5.046364 2.110616 6.747365 5.663864 7.579795 4.241500 2.777289 2.167580 1.106121 5.219701 3.393164 2.523771 5.609504 5.841911 6.618423 4.624519 2.725313 7.532369 6.707708 4.453824 2.586060 3.049225 3.085775 2.507081 0.000000 8.374953 5.126491 2.164225 6.271035 5.907355 7.370062 4.775083 3.522089 2.187748 1.119725 6.072353 2.654749 2.960514 5.616580 5.575242 6.284120 4.169678 3.910609 7.141564 6.781673 4.894399 3.806876 3.805757 2.543104 2.442861 1.783148 0.000000 7.011489 2.735492 6.453365 4.518890 3.774750 5.716767 2.199330 3.534611 4.783747 6.083116 1.104365 7.096042 7.527152 3.424774 3.577439 4.429216 7.362082 7.242719 5.493257 4.946284 2.519429 3.751515 3.847888 4.959429 4.971313 6.218827 6.951052 0.000000 6.877030 2.788058 5.305929 4.868594 2.684364 4.983540 2.188415 2.828649 4.291996 5.285451 1.102873 6.015869 6.230391 2.965799 4.086325 4.314468 6.081037 5.860604 5.138740 3.892786 3.096879 3.078425 2.646256 4.531502 4.836271 5.411029 6.296305 1.794011 0.000000 8.211387 3.444927 5.693061 5.643765 4.276681 6.598513 2.178187 2.812983 4.227825 5.252329 1.104343 6.661898 6.525901 4.213958 4.533588 5.481359 7.084041 5.979900 6.548654 5.577484 2.515743 2.514515 3.192471 4.783260 4.405654 5.100008 6.207542 1.789936 1.791137 0.000000 7.632309 5.951139 2.163041 6.646005 5.747199 6.521153 6.088499 4.883008 3.907947 2.930270 7.253657 1.120073 2.672389 5.793264 6.446949 6.238904 2.192158 4.187342 6.573956 6.105355 6.580601 5.465650 4.550509 3.655610 4.662642 3.765678 2.710253 8.132504 7.097794 7.639851 0.000000 6.148842 4.272078 2.110442 4.872277 4.338807 5.158701 4.627818 3.699965 2.752226 2.526185 5.883106 1.105626 3.397668 4.143156 4.689069 4.523837 2.161248 4.625065 5.016223 4.815012 5.126737 4.537640 3.463406 2.138462 3.589077 3.604729 2.591365 6.649496 5.799805 6.426795 1.780094 0.000000 9.751031 6.845100 2.164296 8.241063 6.699077 8.173776 6.367268 4.844266 4.196904 2.679401 7.266448 2.931566 1.120473 6.958813 7.654009 7.839615 3.878507 2.190900 8.382681 7.358318 6.808423 4.859549 4.576558 4.654280 4.803310 2.616067 2.764379 8.312972 7.141976 7.263006 2.715137 3.780974 0.000000 8.969763 6.633466 2.105995 7.970445 5.854483 7.120930 6.357556 4.925176 4.618261 3.395158 7.078179 2.529892 1.105005 6.399064 7.574235 7.286375 2.720032 2.160195 7.572628 6.269585 7.049365 5.130368 4.279068 4.860363 5.511307 3.600082 3.803622 8.113963 6.694935 7.226782 2.633226 3.606071 1.781181 0.000000 5.516938 2.177433 6.083857 2.156365 4.565692 5.577345 2.872149 3.922455 3.855256 5.364051 3.967341 6.145045 7.512568 3.268846 1.088806 3.220121 6.795787 7.942331 4.604637 5.506111 2.446253 4.677928 4.589269 3.387830 3.662198 5.961431 5.672185 3.833674 4.648556 4.694712 6.919338 5.219922 7.982955 8.128296 0.000000 5.811987 4.592878 2.768634 5.424697 3.219274 3.896091 4.999665 4.175211 4.143844 3.969839 5.711392 2.180766 3.588217 3.819207 5.438440 4.444765 1.104070 4.414414 4.425609 3.246826 5.899492 4.970291 3.308502 3.749333 5.231326 4.744816 4.554469 6.500160 5.164536 6.334065 3.107973 2.510696 4.477840 3.266122 6.294090 0.000000 7.343153 6.202877 2.842551 7.070842 4.945821 5.544638 6.402069 5.283743 5.027310 4.284098 7.134573 2.207208 2.940879 5.567943 7.030695 6.179744 1.105054 3.979492 6.117212 4.933923 7.232395 5.865708 4.454613 4.813836 6.064791 4.916279 4.672529 8.028578 6.598869 7.586722 2.570611 3.099350 3.661221 2.151666 7.789283 1.786095 0.000000 5.980290 5.765772 3.477139 6.057759 4.720927 4.703440 6.343760 5.499103 5.010626 4.613896 7.274047 2.188442 4.146636 5.033795 6.287438 5.240931 1.105918 5.371560 5.046105 4.520660 7.095736 6.327738 4.821954 4.421491 5.981106 5.524916 4.793123 8.014175 6.837208 7.920969 2.521394 2.489664 4.705507 3.632265 7.075861 1.796561 1.783811 0.000000 9.348203 6.017258 2.772869 7.903896 5.235440 7.144048 5.311335 3.941630 4.384374 3.589252 5.569483 3.982217 2.181163 5.951340 7.239906 7.194158 4.154543 1.104038 7.672224 5.961047 6.065887 3.742451 3.249830 4.997457 5.228545 3.286371 4.501500 6.658831 5.129893 5.459936 4.581059 4.742368 3.107146 2.505919 7.756043 4.010951 3.832297 5.254193 0.000000 10.130289 6.254686 2.844033 8.197055 6.170043 8.213750 5.312643 3.829107 3.949188 2.940741 5.781690 4.289948 2.208892 6.559359 7.336180 7.773253 5.027859 1.105464 8.495887 7.108663 5.774084 3.329187 3.623002 4.820093 4.483873 2.159621 3.696817 6.877577 5.675724 5.469716 4.676786 4.917570 2.572986 3.099555 7.614654 5.074950 4.878052 6.089321 1.787226 0.000000 10.794635 7.516284 3.477000 9.324683 6.930805 8.717081 6.757509 5.272402 5.347833 4.144974 7.148684 4.620137 2.188203 7.548302 8.633833 8.713575 5.000019 1.106155 9.201423 7.612983 7.356403 4.941243 4.784803 6.027926 6.026722 3.629353 4.742732 8.252056 6.828510 6.920839 4.815086 5.527194 2.515682 2.491017 9.044337 5.209756 4.468290 6.020839 1.796485 1.783485 0.000000 4.816876 4.553410 5.595420 5.205231 2.098143 2.100426 5.224352 5.249510 5.987462 6.475178 5.171964 5.389452 6.428576 3.265860 5.477203 3.827738 4.400695 6.654594 3.302100 1.092669 6.280232 6.024662 4.355110 5.583887 6.972993 7.082235 7.291720 5.561431 4.276236 6.016187 6.403980 5.350247 7.473592 6.190610 6.532272 3.339362 4.810172 4.672283 5.805446 7.165614 7.451093 0.000000 0.4376123 0.1847976 0.1570025 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= 241 241 241 241 241 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 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= 14196 NPrTT= 70610 LenC2= 12655 LenP2D= 39893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.67D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 240 240 241 241 242 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1278.91146184998 -1278.61059532923 0.300866520748 -1279.00521185690 -0.394616527671 -1277.51810351768 1.487108339224 -1279.22029488912 -1.702191371445 -1279.25680920416 -0.036514315034 -1279.28613981303 -0.029330608877 -1279.28836450138 -0.002224688350 -1279.28877086697 -0.000406365586 -1279.28884222441 -0.000071357439 -1279.28884722275 -0.000004998336 -1279.28886936399 -0.000022141242 -1279.28887066603 -0.000001302043 -1279.28887032872 0.000000337312 -1279.28887160899 -0.000001280269 -1279.28887164788 -0.000000038894 -1279.28887164914 -0.000000001261 -1279.28887164932 -0.000000000174 -1279.28887164943 -0.000000000112 -1279.28887165 19 1.274220232731e+03 -6.487053609137e+03 2.188664751847e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212170 IEndB= 212170 NGot= 402653184 MDV= 402521411 LenX= 402521411 LenY= 402457466 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. -1.74673249e+00 1.56618062e+00 -1.72806163e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.033615460 -0.021636125 -0.024723447 0.004858545 0.001575485 -0.011305971 -0.005811943 -0.001974965 -0.016894597 0.005720966 -0.000534600 -0.007198561 -0.006334977 0.014263021 -0.005566705 -0.006676050 0.000403731 0.008879341 0.001346659 0.003450916 0.000845941 -0.002172347 -0.008084936 0.004079275 -0.002040483 -0.001173716 -0.002565650 -0.001017804 -0.000086545 0.007050585 0.003010235 0.000279321 0.010365658 0.004869321 0.007025980 0.006180084 0.008939226 -0.002113146 0.009107784 0.008426254 -0.012750462 0.001824691 -0.006452688 -0.011377746 0.019739516 -0.012069082 0.013952249 0.003374893 0.003491193 -0.001502021 0.002217088 -0.001403668 -0.000377150 0.003418739 -0.030009335 0.020504086 0.020788312 0.008489108 -0.009530118 -0.002297410 0.000902812 -0.008227899 0.004181237 0.000709134 0.003604859 -0.001264091 0.002058428 0.006236977 -0.004300957 -0.000779096 0.003075080 0.000432328 -0.000592633 0.001984020 -0.001064859 0.004148281 -0.002148756 -0.001709092 -0.001357685 -0.002817110 -0.004196405 0.005118382 0.003027047 -0.001441553 -0.000846483 -0.002469139 -0.001930647 -0.004534254 0.004234449 -0.000970199 -0.003368002 -0.000336626 -0.002897871 -0.005529396 -0.003532530 0.003011041 -0.000449045 0.000429913 -0.004867725 0.000361136 0.005410018 -0.001671508 -0.000636453 0.003073970 -0.002093634 0.001172311 0.003262460 0.000492371 -0.004570905 -0.004477394 0.001060914 0.004587961 -0.005579163 -0.003073485 0.003312587 -0.001505527 0.002054800 -0.003039243 0.005211643 -0.002314917 -0.007029866 -0.002713206 0.000831175 0.001583438 0.003943655 -0.005586491 0.033615460 0.007753511 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1279.29945256983 -1279.29946630259 -0.000013732758 -1279.29946629449 0.000000008096 -1279.29946636218 -0.000000067690 -1279.29946637099 -0.000000008809 -1279.29946637304 -0.000000002044 -1279.29946637304 -0.000000000004 -1279.29946637308 -0.000000000040 -1279.29946637306 0.000000000016 -1279.29946637 9 1.274009982152e+03 -6.447319896460e+03 2.168881150941e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212170 IEndB= 212170 NGot= 402653184 MDV= 402521411 LenX= 402521411 LenY= 402457466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 -100.705872 -14.083047 -14.030179 -14.024412 -14.018734 -13.985390 -10.013775 -9.997203 -9.987683 -9.982589 -9.970504 -9.964142 -9.922013 -9.918206 -9.917318 -9.902159 -9.901571 -9.901338 -9.883826 -9.879631 -9.184688 -7.010576 -6.997321 -6.995722 -0.975146 -0.923754 -0.861467 -0.835172 -0.833304 -0.774053 -0.741154 -0.716333 -0.697559 -0.685102 -0.652040 -0.626430 -0.616168 -0.611102 -0.585893 -0.558436 -0.548581 -0.539582 -0.510494 -0.499741 -0.485535 -0.458246 -0.446663 -0.432007 -0.428380 -0.425510 -0.413990 -0.407917 -0.397195 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0.507409 0.513779 0.526833 0.532931 0.543375 0.548736 0.583002 0.587588 0.614818 0.620005 0.635096 0.655681 0.663525 0.672282 0.689820 0.701888 0.714375 0.723393 0.735467 0.747342 0.785698 0.801534 0.811784 0.831828 0.847315 0.854250 0.868058 0.871505 0.892996 0.912951 0.913941 0.924040 0.936140 0.959866 0.975017 0.982444 0.994510 1.016301 1.037423 1.051726 1.064689 1.070072 1.084782 1.090414 1.094368 1.101079 1.112093 1.120259 1.131966 1.157145 1.161179 1.164175 1.174594 1.199575 1.211295 1.223801 1.233225 1.272984 1.275814 1.302876 1.362745 1.373792 1.417318 1.434946 1.448347 1.473768 1.520535 1.558233 5.876047 5.899722 5.911145 8.834584 22.332991 22.438318 22.475536 22.481941 22.514413 22.542851 22.561853 22.586720 22.619047 22.637944 22.645178 22.660491 22.673442 22.685224 31.478021 31.494164 31.513408 31.541649 31.553837 217.738421 137.016829 22.044386 22.045354 22.045483 22.046867 22.049740 15.956179 15.953053 15.954906 15.956084 15.959806 15.951718 15.958456 15.959201 15.959174 15.957453 15.956718 15.956010 15.957147 15.956844 21.398371 20.478979 20.497061 20.498851 1.778898 1.864845 2.035664 1.926478 1.867930 2.660894 1.574224 2.019040 1.464162 1.391085 1.438869 1.741566 1.682230 1.586747 1.645739 1.381600 1.450773 1.710291 1.397893 1.373824 1.681334 1.466113 1.117521 1.251441 1.265890 1.200696 1.138899 1.452698 1.125974 1.217209 1.187175 1.738142 1.093285 1.100464 1.255921 1.201469 1.131880 1.403443 1.207102 1.178306 1.227097 1.199421 1.123292 1.206276 1.345633 1.294346 1.263008 1.961420 2.014345 2.430973 1.605303 1.933580 1.777080 2.011479 1.689354 1.806345 1.883533 1.972091 2.892297 1.188579 1.590774 1.092283 1.721859 1.185616 1.381212 1.430400 1.512070 1.515586 1.287385 1.324464 1.259326 1.123820 1.391125 1.624245 1.195955 1.407639 1.289711 1.215037 1.162978 1.215302 1.219547 1.167473 1.029091 1.217551 1.234941 1.182430 1.312679 1.260833 1.558574 1.394294 1.326079 1.944578 1.317833 1.319623 1.300470 1.494609 1.448028 1.289367 1.372532 1.573431 1.418024 1.520517 1.569114 1.679467 1.463662 1.279560 1.675568 1.820269 1.509327 1.368550 1.932255 1.688198 1.726386 1.904415 2.081461 2.013685 2.168744 1.921957 2.181418 2.652258 2.339514 1.880900 1.855270 2.072394 1.978153 2.164351 2.114286 1.783562 2.284335 2.668827 2.443021 2.464059 1.818256 2.038717 2.371952 2.252703 2.013326 2.136452 2.074492 2.395057 2.126381 3.168101 2.990922 2.251537 2.106406 2.089416 2.306015 2.216678 2.357472 2.438826 2.329124 2.204523 2.813775 2.543928 2.386182 2.357387 2.538074 2.650281 2.578842 2.492900 2.595308 2.477234 2.827634 2.765709 2.939399 2.853227 2.837249 2.792918 2.813141 2.783147 2.804522 2.872142 2.917581 2.925709 2.993167 2.567308 2.746572 2.684708 2.745115 2.735573 2.780205 2.646006 2.789015 2.738524 3.080742 2.700065 2.733258 2.894248 2.877261 2.693334 2.687440 2.680209 2.767858 2.902432 2.835746 2.960309 2.722263 3.015979 3.901118 3.905759 3.632309 3.180407 3.997689 4.229194 16.517394 16.514799 16.580261 34.869622 57.407320 57.401096 57.404526 57.405309 57.406289 57.402975 57.410802 57.411961 57.392122 57.380536 57.385102 57.386315 57.382181 57.386590 80.072346 80.071089 80.068797 80.071982 80.069201 561.954966 1.274009982152D+03 PT5421.900S Fri Mar 2 05:17:09 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.086066 -0.196045 -0.124985 -0.035211 -0.019679 0.045452 -0.018007 -0.377164 -0.428399 -0.357388 -0.745291 -0.315210 -0.300577 0.174327 -0.220435 0.084479 -0.693392 -0.701228 -0.319215 -0.369177 0.188790 0.197780 0.278736 0.208710 0.201590 0.197228 0.197070 0.227514 0.266866 0.225193 0.196346 0.201457 0.186737 0.202267 0.276831 0.243922 0.209645 0.214854 0.234759 0.209816 0.215086 0.249881 0.00000 -13.98539 -10.01378 -9.99720 -9.98768 -9.98259 -9.97050 -9.96414 -9.92201 -9.91821 -9.91732 -9.90216 -9.90157 -9.90134 -9.88383 -9.87963 -9.18469 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0.72345 0.63503 0.85035 0.92800 0.89073 0.07846 0.15780 0.11000 1.17430 0.81417 0.72355 0.62743 0.88565 0.90091 0.87157 0.11154 0.17299 0.11238 1.17435 0.81417 0.72976 0.64962 0.89958 0.82758 0.89474 0.13429 0.07772 0.17018 1.17422 0.81430 0.72303 0.71540 0.92612 0.93073 0.86170 0.21680 0.21958 0.13471 1.17436 0.81425 0.73360 0.61773 0.89970 0.84538 0.87581 0.14858 0.06706 0.14034 1.17436 0.81426 0.73421 0.61283 0.80603 0.91716 0.89817 0.07101 0.15854 0.12605 1.17429 0.81407 0.76880 0.26962 0.87901 0.83814 0.87551 0.13956 -0.00313 0.08296 1.17444 0.81415 0.78324 0.43268 0.80733 0.92363 0.83114 0.15415 0.15424 0.14823 1.17427 0.81397 0.75913 0.34544 0.87318 0.89443 0.85445 0.10903 -0.10061 0.16168 1.17425 0.81431 0.72602 0.68696 0.91223 0.89518 0.89823 0.21590 0.17724 0.18226 1.17426 0.81434 0.72723 0.67713 0.91543 0.90065 0.88714 0.21273 0.19288 0.17340 1.17444 0.81403 0.75017 0.67826 0.80584 0.87322 0.84882 0.07045 0.18475 0.10256 1.17446 0.81422 0.78345 0.48164 0.81749 0.85219 0.88880 0.20004 0.18618 0.17494 0.51691 0.29128 0.51210 0.30133 0.50581 0.22098 0.51504 0.27625 0.51282 0.29671 0.51708 0.28705 0.51299 0.28801 0.50976 0.26702 0.50637 0.23178 0.50935 0.27022 0.51252 0.29896 0.51864 0.27535 0.51272 0.30220 0.51783 0.27755 0.51148 0.21465 0.50962 0.25271 0.51255 0.28084 0.50915 0.27934 0.50881 0.26286 0.51280 0.28393 0.50941 0.28192 0.51369 0.23098 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.016509 -0.186266 -0.114681 -0.033130 -0.015539 0.060378 -0.032395 -0.362300 -0.394474 -0.372001 -0.716586 -0.316802 -0.312604 0.161173 -0.223228 0.115033 -0.682586 -0.675193 -0.302548 -0.373400 0.191809 0.186573 0.273211 0.208710 0.190474 0.195868 0.198998 0.223212 0.261849 0.220436 0.188523 0.206012 0.185083 0.204624 0.273873 0.237664 0.206606 0.211511 0.228329 0.203276 0.208668 0.255329 0.00000 -2.02292851e+00 1.60632374e+00 -6.94607340e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1418 4.0829 -0.1766 6.5680 -141.7756 -121.1496 -129.4643 8.0469 4.6896 0.1752 -10.9791 9.6469 1.3322 8.0469 4.6896 0.1752 -120.1410 92.4647 -11.0417 -30.4359 33.9590 4.9287 -17.4544 16.0493 -14.4599 6.9017 -6391.5321 -2371.5994 -1076.1748 284.8253 -56.7161 278.6212 -42.9723 -73.6383 -77.4179 -1476.5891 -1269.4269 -554.8994 17.9188 -73.6971 74.9181 0 -1279.2994664 2.276E-9 1.406E-5 -8.1627066,7.1722614,0.9904451,5.982682,3.4865833,0.1302841 C01 [X(C14H22Cl1N5)] -2.0229285 1.6063237 -0.0694607 @ 0.000000848 -0.000005779 0.000013608 -0.000004155 0.000029487 0.000015846 0.000004537 -0.000004032 -0.000005515 0.000016030 0.000032130 -0.000011525 -0.000018366 0.000009829 0.000011893 0.000006768 -0.000009120 0.000008569 0.000001603 -0.000021361 -0.000002734 0.000017571 0.000024882 -0.000010091 0.000012501 0.000012981 0.000002798 -0.000000762 -0.000048447 -0.000002836 -0.000010452 0.000001787 0.000001330 -0.000043300 0.000011805 -0.000001625 -0.000003173 0.000018143 -0.000039250 -0.000022686 -0.000001807 0.000011366 -0.000011385 -0.000001126 -0.000013582 0.000021542 -0.000058269 0.000033987 0.000002849 -0.000010828 0.000008494 -0.000000285 0.000015109 -0.000010172 -0.000016800 0.000029874 -0.000000405 0.000013717 -0.000023573 -0.000001366 0.000003986 0.000010925 0.000000178 -0.000001255 -0.000002239 0.000000190 -0.000005985 -0.000011279 0.000010029 0.000001248 0.000006146 -0.000004676 0.000008115 -0.000002188 0.000004712 -0.000004440 0.000007969 -0.000011243 0.000000244 0.000013793 0.000004541 -0.000011043 -0.000005786 0.000011119 0.000000448 0.000006023 -0.000000920 0.000005791 -0.000003651 0.000000834 0.000022118 0.000000111 0.000001494 0.000013089 -0.000000140 -0.000008670 0.000009233 -0.000001993 0.000009683 0.000005198 -0.000013489 -0.000006225 0.000013182 -0.000007078 0.000003838 -0.000011878 -0.000012610 -0.000009927 0.000012203 0.000011304 -0.000006957 -0.000006117 0.000007270 0.000006071 -0.000014184 0.000002907 -0.000013573 -0.000002748 -0.000016566 -0.000000492 0.000007130 0.000005071 -0.000008237 -0.000010938 0.000003814 0.000009440 273.63629999999984 AuxInfo=1/0/N:17,18,11,12,13,9,8,10,20,15,7,16,19,14,1,6,5,4,3,2/E:(1,2)(4,5)/CRV:9.3,10.3,12.3,13.3,14.3,16.2,17.2,18.2/rA:42ClNNN2N2N2CCCCCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s8;s3s9;s7;s3;s3;s2s5;s2s4;s4s14;s12;s13;s1s6s16;s5s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s17;s17;s17;s18;s18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000267771 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H22ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.63629999999984 0 1 AuxInfo=1/0/N:17,18,11,12,13,9,8,10,20,15,7,16,19,14,1,6,5,4,3,2/E:(1,2)(4,5)/CRV:9.3,10.3,12.3,13.3,14.3,16.2,17.2,18.2/rA:42ClNNN2N2N2CCCCCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s8;s3s9;s7;s3;s3;s2s5;s2s4;s4s14;s12;s13;s1s6s16;s5s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s17;s17;s17;s18;s18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15443.inp" -scrdir="/scratch/" chk=000267771-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 000267771 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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| 0.000232 0.000060 0.077352 0.026374 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.148197e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1725.1292876704 252 580 252 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.63629999999984 AuxInfo=1/0/N:17,18,11,12,13,9,8,10,20,15,7,16,19,14,1,6,5,4,3,2/E:(1,2)(4,5)/CRV:9.3,10.3,12.3,13.3,14.3,16.2,17.2,18.2/rA:42ClNNN2N2N2CCCCCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s8;s3s9;s7;s3;s3;s2s5;s2s4;s4s14;s12;s13;s1s6s16;s5s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s17;s17;s17;s18;s18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.059116 0.000000 7.724498 4.766531 0.000000 3.362875 2.310287 6.160218 0.000000 4.644398 2.487005 4.604076 3.649185 0.000000 2.717459 4.092121 6.130822 3.766967 2.446998 0.000000 6.529366 1.493947 4.485996 3.741373 3.163473 5.270031 0.000000 7.117610 2.506269 3.067297 4.621978 3.409894 5.605920 1.549137 0.000000 7.130837 3.058165 2.528776 4.610749 4.229462 6.013203 2.594173 1.541932 0.000000 8.058401 4.461464 1.486264 5.925613 5.063683 6.763206 3.965383 2.565929 1.547459 0.000000 7.120880 2.492627 5.463820 4.644424 3.335573 5.567992 1.543546 2.572650 3.961504 5.137837 0.000000 6.899031 4.962314 1.489966 5.815058 4.642594 5.580517 5.119308 3.959348 3.191654 2.474517 6.222124 0.000000 9.038823 6.136857 1.488375 7.629223 5.732528 7.269271 5.687725 4.180474 3.809218 2.477836 6.470949 2.478251 0.000000 4.107031 1.395203 4.798478 2.342049 1.360762 2.719912 2.591979 3.209640 3.779330 4.915712 3.174261 4.744822 6.128639 0.000000 4.643200 1.402606 5.622047 1.346225 3.568393 4.493206 2.587915 3.608295 3.694845 5.155867 3.634775 5.584102 7.071476 2.232354 0.000000 2.805396 2.258614 5.693664 1.402272 2.496233 2.403042 3.724138 4.420639 4.638634 5.786348 4.414822 5.305953 7.092011 1.444470 2.161754 0.000000 6.406660 5.312437 2.526981 6.024111 4.255567 4.792634 5.665724 4.670686 4.308623 3.808283 6.531858 1.540691 3.172429 4.688224 6.032702 5.194147 0.000000 9.826085 6.417671 2.527784 8.238851 5.946855 7.806274 5.675439 4.180921 4.279595 3.171385 6.141709 3.815502 1.541112 6.490741 7.529374 7.662192 4.304997 0.000000 1.813133 3.561582 6.279720 2.597325 2.832026 1.341871 4.952536 5.485499 5.709880 6.652903 5.470601 5.678945 7.580717 2.404229 3.565542 1.412297 5.199110 8.216161 0.000000 4.003568 3.624351 5.328907 4.113114 1.361252 1.375914 4.497557 4.690802 5.339326 6.019793 4.628141 5.064999 6.372424 2.269503 4.435808 2.735787 4.297559 6.711852 2.335647 0.000000 7.048497 2.074662 5.072541 3.934776 4.194052 6.132113 1.109287 2.177786 2.791717 4.250310 2.176726 5.715262 6.274837 3.412203 2.612877 4.287216 6.458389 6.286045 5.629722 5.492208 0.000000 8.196158 3.438935 3.468290 5.628045 4.282907 6.594098 2.154177 1.108832 2.179024 2.829727 2.733004 4.633934 4.267680 4.210204 4.518830 5.470791 5.408055 3.920838 6.538701 5.580388 2.521383 0.000000 6.841589 2.778914 2.672687 4.817704 2.757337 4.999734 2.187779 1.104720 2.170684 2.754987 2.837271 3.524185 3.717333 2.977833 4.038038 4.290474 3.927805 3.703019 5.124572 3.946517 3.094652 1.777578 0.000000 6.158526 2.689473 2.790794 3.775776 3.867723 5.287738 2.812673 2.181620 1.108031 2.183456 4.274642 2.906622 4.239676 3.232943 3.084539 3.827077 3.918445 4.962954 4.858290 4.825153 3.072291 3.095221 2.558694 0.000000 7.710565 3.466674 3.462773 4.882004 5.101338 6.856692 2.871115 2.191485 1.110502 2.169518 4.268894 4.111426 4.609915 4.461901 3.823291 5.199894 5.341220 5.008138 6.397872 6.258893 2.618318 2.514066 3.095447 1.776851 0.000000 9.017492 5.046363 2.110616 6.747365 5.663864 7.579794 4.241500 2.777289 2.167580 1.106121 5.219702 3.393164 2.523771 5.609503 5.841910 6.618423 4.624519 2.725313 7.532368 6.707707 4.453824 2.586060 3.049225 3.085774 2.507081 0.000000 8.374954 5.126491 2.164225 6.271036 5.907356 7.370063 4.775084 3.522090 2.187749 1.119725 6.072354 2.654749 2.960514 5.616580 5.575242 6.284121 4.169678 3.910609 7.141564 6.781673 4.894399 3.806876 3.805757 2.543104 2.442862 1.783147 0.000000 7.011489 2.735492 6.453366 4.518889 3.774750 5.716766 2.199329 3.534611 4.783746 6.083117 1.104365 7.096042 7.527152 3.424774 3.577438 4.429215 7.362082 7.242719 5.493257 4.946283 2.519429 3.751515 3.847888 4.959429 4.971314 6.218827 6.951053 0.000000 6.877030 2.788059 5.305930 4.868594 2.684364 4.983540 2.188415 2.828649 4.291996 5.285452 1.102873 6.015869 6.230390 2.965799 4.086325 4.314467 6.081036 5.860604 5.138740 3.892786 3.096879 3.078426 2.646256 4.531503 4.836272 5.411029 6.296305 1.794012 0.000000 8.211387 3.444928 5.693061 5.643765 4.276681 6.598513 2.178187 2.812983 4.227825 5.252330 1.104342 6.661898 6.525901 4.213958 4.533588 5.481358 7.084041 5.979901 6.548654 5.577483 2.515743 2.514516 3.192471 4.783261 4.405655 5.100009 6.207544 1.789936 1.791137 0.000000 7.632311 5.951139 2.163041 6.646006 5.747199 6.521153 6.088500 4.883008 3.907947 2.930270 7.253657 1.120074 2.672389 5.793264 6.446950 6.238904 2.192159 4.187341 6.573956 6.105356 6.580601 5.465650 4.550509 3.655611 4.662642 3.765678 2.710253 8.132504 7.097794 7.639852 0.000000 6.148843 4.272078 2.110442 4.872278 4.338808 5.158701 4.627819 3.699966 2.752226 2.526184 5.883107 1.105625 3.397667 4.143157 4.689069 4.523837 2.161247 4.625064 5.016223 4.815013 5.126738 4.537641 3.463406 2.138463 3.589077 3.604729 2.591365 6.649496 5.799806 6.426796 1.780094 0.000000 9.751032 6.845100 2.164296 8.241064 6.699077 8.173776 6.367269 4.844266 4.196905 2.679401 7.266449 2.931567 1.120473 6.958813 7.654009 7.839615 3.878507 2.190899 8.382681 7.358318 6.808423 4.859549 4.576558 4.654280 4.803311 2.616067 2.764379 8.312973 7.141976 7.263006 2.715137 3.780975 0.000000 8.969763 6.633466 2.105995 7.970445 5.854483 7.120931 6.357556 4.925176 4.618261 3.395158 7.078179 2.529892 1.105005 6.399064 7.574235 7.286375 2.720032 2.160194 7.572628 6.269585 7.049365 5.130368 4.279068 4.860363 5.511307 3.600082 3.803621 8.113963 6.694935 7.226782 2.633226 3.606071 1.781181 0.000000 5.516939 2.177434 6.083857 2.156365 4.565692 5.577346 2.872149 3.922456 3.855256 5.364052 3.967341 6.145045 7.512568 3.268846 1.088807 3.220121 6.795787 7.942331 4.604637 5.506111 2.446254 4.677928 4.589270 3.387831 3.662199 5.961431 5.672186 3.833674 4.648557 4.694713 6.919339 5.219923 7.982956 8.128297 0.000000 5.811988 4.592878 2.768634 5.424698 3.219273 3.896091 4.999665 4.175211 4.143844 3.969839 5.711392 2.180767 3.588216 3.819207 5.438440 4.444765 1.104070 4.414414 4.425609 3.246826 5.899492 4.970291 3.308502 3.749333 5.231327 4.744816 4.554470 6.500160 5.164536 6.334065 3.107974 2.510697 4.477840 3.266122 6.294091 0.000000 7.343154 6.202877 2.842551 7.070842 4.945821 5.544638 6.402070 5.283744 5.027310 4.284098 7.134573 2.207209 2.940879 5.567943 7.030696 6.179744 1.105054 3.979492 6.117212 4.933923 7.232396 5.865708 4.454614 4.813837 6.064792 4.916279 4.672529 8.028579 6.598869 7.586723 2.570612 3.099351 3.661222 2.151667 7.789284 1.786095 0.000000 5.980290 5.765771 3.477139 6.057759 4.720927 4.703440 6.343759 5.499103 5.010625 4.613895 7.274047 2.188442 4.146635 5.033794 6.287438 5.240930 1.105919 5.371559 5.046105 4.520660 7.095735 6.327738 4.821954 4.421491 5.981106 5.524915 4.793123 8.014174 6.837208 7.920969 2.521394 2.489664 4.705507 3.632266 7.075861 1.796561 1.783812 0.000000 9.348203 6.017258 2.772869 7.903896 5.235440 7.144047 5.311335 3.941629 4.384373 3.589252 5.569483 3.982217 2.181163 5.951339 7.239905 7.194157 4.154542 1.104039 7.672223 5.961046 6.065886 3.742451 3.249830 4.997457 5.228544 3.286371 4.501499 6.658831 5.129892 5.459936 4.581059 4.742368 3.107146 2.505919 7.756043 4.010950 3.832297 5.254192 0.000000 10.130289 6.254685 2.844033 8.197055 6.170043 8.213749 5.312643 3.829106 3.949188 2.940741 5.781690 4.289948 2.208893 6.559358 7.336180 7.773252 5.027858 1.105464 8.495886 7.108663 5.774083 3.329186 3.623001 4.820093 4.483872 2.159622 3.696817 6.877577 5.675723 5.469716 4.676786 4.917570 2.572986 3.099555 7.614654 5.074949 4.878053 6.089321 1.787226 0.000000 10.794635 7.516283 3.477000 9.324683 6.930805 8.717080 6.757509 5.272401 5.347833 4.144974 7.148684 4.620138 2.188204 7.548302 8.633832 8.713575 5.000019 1.106155 9.201423 7.612983 7.356403 4.941243 4.784803 6.027926 6.026722 3.629353 4.742732 8.252055 6.828510 6.920839 4.815086 5.527193 2.515681 2.491016 9.044337 5.209755 4.468290 6.020839 1.796485 1.783485 0.000000 4.816876 4.553410 5.595421 5.205231 2.098143 2.100426 5.224352 5.249510 5.987461 6.475178 5.171964 5.389452 6.428576 3.265860 5.477203 3.827738 4.400695 6.654594 3.302099 1.092668 6.280232 6.024663 4.355110 5.583887 6.972993 7.082235 7.291721 5.561431 4.276236 6.016187 6.403981 5.350247 7.473593 6.190610 6.532272 3.339362 4.810173 4.672283 5.805446 7.165614 7.451093 0.000000 C14H22ClN5 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 0 273.63629999999984 AuxInfo=1/0/N:17,18,11,12,13,9,8,10,20,15,7,16,19,14,1,6,5,4,3,2/E:(1,2)(4,5)/CRV:9.3,10.3,12.3,13.3,14.3,16.2,17.2,18.2/rA:42ClNNN2N2N2CCCCCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s8;s3s9;s7;s3;s3;s2s5;s2s4;s4s14;s12;s13;s1s6s16;s5s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s17;s17;s17;s18;s18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4376123 0.1847976 0.1570025 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= 14196 NPrTT= 70610 LenC2= 12655 LenP2D= 39893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.67D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 240 242 242 242 242 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1278.93543897965 -1278.62448257758 0.310956402063 -1279.04668966113 -0.422207083542 -1277.52115436009 1.525535301040 -1279.23757484321 -1.716420483126 -1279.27392330182 -0.036348458608 -1279.29766980001 -0.023746498187 -1279.29910534782 -0.001435547815 -1279.29931553479 -0.000210186971 -1279.29937234430 -0.000056809501 -1279.29937646222 -0.000004117926 -1279.29947117875 -0.000094716528 -1279.29947110943 0.000000069319 -1279.29947164329 -0.000000533862 -1279.29947180613 -0.000000162835 -1279.29947187190 -0.000000065779 -1279.29947187382 -0.000000001914 -1279.29947187406 -0.000000000238 -1279.29947187408 -0.000000000021 -1279.29947187 19 1.274009978197e+03 -6.447320152945e+03 2.168881415203e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428983. IVT= 212590 IEndB= 212590 NGot= 939524096 MDV= 431192126 LenX= 431192126 LenY= 431128181 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= 31878 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516228708. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 2.95D+02 9.02D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 1.21D+02 2.25D+00. 126 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 5.99D-01 2.14D-01. 126 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 8.06D-04 3.69D-03. 67 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 1.20D-07 2.31D-05. 10 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 1.02D-11 2.90D-07. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 1.76D-15 5.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 583 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.014 -32.014 192.387 -19.868 -16.512 170.172 353.519 -82.802 345.209 -59.988 -59.522 337.059 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4284.100S Fri Mar 2 05:35:46 2018 -100.70587 -14.08304 -14.03020 -14.02441 -14.01873 -13.98539 -10.01377 -9.99721 -9.98768 -9.98260 -9.97050 -9.96414 -9.92201 -9.91821 -9.91731 -9.90216 -9.90156 -9.90134 -9.88383 -9.87962 -9.18469 -7.01057 -6.99732 -6.99572 -0.97514 -0.92375 -0.86147 -0.83517 -0.83330 -0.77406 -0.74115 -0.71633 -0.69756 -0.68510 -0.65204 -0.62643 -0.61617 -0.61110 -0.58589 -0.55843 -0.54858 -0.53958 -0.51049 -0.49974 -0.48553 -0.45824 -0.44666 -0.43201 -0.42838 -0.42551 -0.41399 -0.40792 -0.39719 -0.38979 -0.38935 -0.38540 -0.37143 -0.36837 -0.35736 -0.35577 -0.34015 -0.33328 -0.33086 -0.32619 -0.31751 -0.31245 -0.30734 -0.30158 -0.30080 -0.28632 -0.28442 -0.27539 -0.27375 -0.26854 -0.25586 -0.24591 -0.23522 -0.21892 -0.16042 -0.09391 -0.06285 -0.02526 -0.01532 0.06258 0.06738 0.06933 0.07596 0.08237 0.08713 0.09206 0.09574 0.10683 0.10992 0.11525 0.11629 0.12281 0.12805 0.12918 0.13841 0.14191 0.14548 0.15050 0.15583 0.15807 0.16398 0.16878 0.17166 0.17397 0.17779 0.18436 0.18688 0.19331 0.19895 0.19984 0.20595 0.20814 0.21300 0.21951 0.22130 0.22910 0.23413 0.23996 0.24725 0.24885 0.25440 0.26445 0.26973 0.27486 0.28423 0.29269 0.29963 0.30095 0.30348 0.31228 0.31380 0.32824 0.33558 0.33876 0.34590 0.34997 0.35521 0.37065 0.37808 0.38863 0.39004 0.39128 0.40246 0.40705 0.41404 0.41806 0.42929 0.43350 0.44801 0.45375 0.45890 0.46563 0.47193 0.48049 0.48993 0.49154 0.50739 0.51377 0.52680 0.53294 0.54339 0.54875 0.58300 0.58758 0.61481 0.62002 0.63509 0.65568 0.66353 0.67228 0.68981 0.70188 0.71438 0.72341 0.73548 0.74733 0.78570 0.80152 0.81180 0.83181 0.84731 0.85424 0.86804 0.87152 0.89300 0.91295 0.91394 0.92404 0.93615 0.95987 0.97501 0.98245 0.99451 1.01631 1.03742 1.05175 1.06470 1.07008 1.08479 1.09041 1.09435 1.10108 1.11211 1.12027 1.13198 1.15714 1.16119 1.16418 1.17459 1.19958 1.21130 1.22380 1.23322 1.27300 1.27583 1.30288 1.36275 1.37379 1.41733 1.43496 1.44833 1.47378 1.52055 1.55819 5.87606 5.89974 5.91115 8.83460 22.33299 22.43832 22.47554 22.48194 22.51442 22.54285 22.56186 22.58672 22.61905 22.63795 22.64518 22.66050 22.67345 22.68523 31.47803 31.49416 31.51340 31.54165 31.55383 217.73842 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.016531 -0.186256 -0.114781 -0.033184 -0.015324 0.060384 -0.032195 -0.362313 -0.394496 -0.371961 -0.716620 -0.316762 -0.312599 0.160791 -0.223186 0.115186 -0.682493 -0.675094 -0.302586 -0.373473 0.191737 0.186560 0.273247 0.208725 0.190446 0.195864 0.199008 0.223197 0.261861 0.220439 0.188496 0.206022 0.185122 0.204589 0.273853 0.237638 0.206574 0.211484 0.228300 0.203257 0.208658 0.255354 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 Cl N N N N N C C C C C C C C C C C C C C 0.016531 -0.186256 -0.114781 -0.033184 -0.015324 0.060384 0.159543 0.097495 0.004675 0.022911 -0.011124 0.077755 0.077112 0.160791 0.050667 0.115186 -0.026797 -0.034879 -0.302586 -0.118118 0.00000 -2.18714104e+00 1.36743383e+00 -1.51958737e-01 2.13014278e+02 -3.20138232e+01 1.92387219e+02 -1.98684858e+01 -1.65115771e+01 1.70172037e+02 -9.0581 -7.6463 -0.0016 -0.0010 0.0007 6.2480 15.6830 23.6485 30.7864 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.3225 23.3287 30.7602 42.7357 54.2957 82.7167 86.0942 107.1359 135.1850 155.7105 164.5628 188.1660 198.3635 211.9783 221.4311 230.1172 245.9068 275.5268 288.9994 293.3068 329.3074 333.9613 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