Gaussian 09 GINC-KIMIK2063 CBGUSER 000268390 EM64L-G09RevD.01 1-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 343.12539999999973 0 1 AuxInfo=1/0/N:21,22,23,24,17,18,19,20,7,8,9,10,11,12,13,14,15,16,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2/rA:42ClClNNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s3;s4s7;s4s8;s5;s6;s11;s12;s1s13;s2s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25188.inp" -scrdir="/scratch/" chk=000268390.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 000268390 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 35 14 14 14 14 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 1 1 34.9688527 34.9688527 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 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 3 2 2 2 2 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 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 R44 1 2 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 15 16 5 7 8 6 9 10 11 12 9 25 26 10 27 28 29 30 31 32 13 33 14 34 15 17 16 18 19 20 21 35 22 36 23 37 24 38 23 39 24 40 41 42 1.7285 1.7285 1.3594 1.5057 1.5041 1.3594 1.5041 1.5057 1.3065 1.3065 1.5379 1.113 1.1144 1.5379 1.1121 1.1131 1.1131 1.1121 1.1143 1.113 1.4745 1.0985 1.4745 1.0984 1.4052 1.406 1.4052 1.4061 1.3956 1.3956 1.3968 1.0921 1.3968 1.0921 1.398 1.0898 1.398 1.0898 1.3991 1.0895 1.3991 1.0895 1.0891 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 6 6 9 3 4 3 3 3 9 9 25 3 3 3 10 10 27 4 4 4 7 7 29 4 4 4 8 8 31 5 5 13 6 6 14 11 11 15 12 12 16 1 1 13 2 2 14 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 3 3 3 4 4 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 12 12 12 13 13 13 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 7 8 8 9 10 10 11 12 9 25 26 25 26 26 10 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 13 33 33 14 34 34 15 17 17 16 18 18 13 19 19 14 20 20 21 35 35 22 36 36 23 37 37 24 38 38 23 39 39 24 40 40 21 41 41 22 42 42 110.4263 120.8562 111.3083 120.8481 110.4193 111.3091 123.0752 123.0759 108.8058 111.6689 108.8311 110.3972 109.8416 107.2668 108.8254 109.4419 111.7423 109.0251 110.411 107.3502 108.8352 111.7423 109.4365 110.4093 109.0208 107.3513 108.8055 108.8302 111.6702 109.8428 110.3968 107.266 118.0219 126.5544 115.423 118.0215 126.5504 115.4274 120.4586 121.5894 117.9485 120.4604 121.5889 117.9472 119.7035 118.1907 122.1043 119.7041 118.1895 122.1049 120.5242 119.1625 120.3125 120.525 119.1619 120.3124 118.9485 120.4096 120.6418 118.9487 120.4093 120.6419 120.4124 119.7113 119.8763 120.4123 119.7114 119.8762 120.0611 119.8011 120.1378 120.0608 119.8014 120.1376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 5 5 5 8 8 8 5 5 5 7 7 7 9 10 6 6 6 10 10 10 6 6 6 9 9 9 3 3 4 4 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 5 5 33 33 6 6 34 34 11 11 17 17 11 11 15 15 12 12 18 18 12 12 16 16 1 1 13 13 2 2 14 14 13 13 35 35 14 14 36 36 15 15 37 37 16 16 38 38 17 17 39 39 18 18 40 40 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 11 11 9 25 26 9 25 26 10 27 28 10 27 28 12 12 7 29 30 7 29 30 8 31 32 8 31 32 13 33 14 34 4 29 30 4 29 30 4 29 30 4 31 32 4 31 32 4 31 32 15 17 15 17 16 18 16 18 1 19 1 19 21 35 21 35 2 20 2 20 22 36 22 36 23 37 23 37 24 38 24 38 23 39 23 39 24 40 24 40 21 41 21 41 22 42 22 42 19 41 19 41 20 42 20 42 -157.2339 -24.8415 -162.8051 75.0893 -43.137 60.0801 -62.0255 179.7482 167.8743 48.8245 -69.9415 -60.1041 -179.1539 62.0801 24.8612 157.2383 -167.9155 69.8956 -48.8683 60.0815 -62.1074 179.1287 162.8266 43.1578 -75.0677 -60.0763 -179.7451 62.0294 -171.6587 8.0207 171.656 -8.0242 -58.5429 64.4496 -177.8498 64.3306 -172.6769 -54.9763 -177.5805 -54.588 63.1126 58.5614 177.5985 -64.3132 177.8717 -63.0913 54.9971 -64.4256 54.6115 172.6998 -144.4503 36.2439 35.8349 -143.471 144.4824 -36.2114 -35.8021 143.5041 1.4618 -178.9939 -179.2075 0.3368 179.0101 -1.3045 -0.3126 179.3729 -1.4627 178.9939 179.2063 -0.3371 -179.0106 1.3033 0.3124 -179.3737 179.4566 -0.403 -0.0943 -179.9538 -179.4552 0.4045 0.0949 179.9545 0.0528 -179.9941 -179.629 0.3241 -0.0524 179.9943 179.6301 -0.3232 -0.1772 179.9327 179.682 -0.2081 0.177 -179.9329 -179.6824 0.2077 0.1983 -179.912 -179.7547 0.135 -0.1986 179.9117 179.7547 -0.135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 252 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= 17766 NPrTT= 88966 LenC2= 12921 LenP2D= 39418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 7.34D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00458 0.00496 0.00602 0.00609 0.00920 0.01104 0.01241 0.01723 0.01723 0.01777 0.01832 0.01959 0.02029 0.02029 0.02069 0.02071 0.02082 0.02082 0.02104 0.02106 0.02108 0.02108 0.02117 0.02118 0.02120 0.02123 0.02132 0.02132 0.02367 0.02567 0.02929 0.03961 0.04335 0.04628 0.04696 0.05331 0.05571 0.05956 0.06100 0.07893 0.08777 0.08785 0.08873 0.09084 0.09131 0.10055 0.12602 0.14524 0.15740 0.15931 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16028 0.16175 0.18546 0.20145 0.21944 0.21990 0.22000 0.22000 0.22402 0.22489 0.22542 0.22890 0.24483 0.24910 0.25000 0.25000 0.25000 0.26210 0.27263 0.27564 0.28933 0.30191 0.30433 0.31176 0.32132 0.32144 0.32232 0.32278 0.32286 0.32287 0.32341 0.32382 0.32654 0.32668 0.33854 0.34045 0.34566 0.34573 0.34826 0.34836 0.34873 0.34889 0.34917 0.34932 0.35212 0.35636 0.39514 0.41512 0.41561 0.41705 0.42545 0.45043 0.45290 0.45341 0.45862 0.45951 0.46153 0.46267 0.48858 0.53071 0.55410 0.65422 0.68496 RFO step: Lambda=-3.72882082D-07. 1 2 3 0.00124669 0.00000151 0.00000000 0.00000043 0.00000016 0.00000016 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 A73 A74 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 3.47781 3.47781 2.60198 2.78930 2.80087 2.60198 2.80087 2.78930 2.50193 2.50193 2.90759 2.10243 2.08193 2.90759 2.08559 2.10327 2.10327 2.08559 2.08192 2.10243 2.77555 2.07849 2.77555 2.07849 2.68579 2.70038 2.68579 2.70038 2.65850 2.65850 2.65634 2.06794 2.65634 2.06794 2.66938 2.06687 2.66938 2.06687 2.67811 2.06992 2.67811 2.06992 2.06907 2.06907 1.97046 2.15605 2.00609 2.15606 1.97046 2.00609 2.12458 2.12458 1.94550 1.92300 1.87479 1.90215 1.92871 1.88887 1.91571 1.91168 1.92788 1.88507 1.93282 1.88992 1.91571 1.92788 1.91169 1.93282 1.88507 1.88992 1.94550 1.87479 1.92300 1.92871 1.90215 1.88887 2.08438 2.16619 2.03259 2.08438 2.16619 2.03259 2.13152 2.12185 2.02981 2.13152 2.12185 2.02981 2.09552 2.03958 2.14809 2.09551 2.03958 2.14809 2.12286 2.04381 2.11651 2.12286 2.04382 2.11651 2.07869 2.09365 2.11085 2.07868 2.09365 2.11085 2.09936 2.09052 2.09330 2.09936 2.09052 2.09330 2.08757 2.08859 2.10703 2.08757 2.08859 2.10703 -2.77115 -0.22291 -2.73380 1.43527 -0.61860 0.94766 -1.16646 3.06285 2.81341 0.74654 -1.33364 -0.93231 -2.99918 1.20383 0.22291 2.77115 -2.81341 1.33364 -0.74654 0.93231 -1.20382 2.99918 2.73379 0.61859 -1.43527 -0.94766 -3.06285 1.16646 -3.07682 0.05883 3.07683 -0.05883 -0.89852 1.23469 -2.98177 1.22772 -2.92226 -0.85554 -2.98198 -0.84878 1.21794 0.89852 2.98199 -1.22772 2.98177 -1.21794 0.85554 -1.23469 0.84878 2.92226 -3.10754 0.03314 0.03954 -3.10296 3.10754 -0.03314 -0.03954 3.10296 -0.00013 3.13973 -3.14086 -0.00100 -3.13819 0.00453 0.00254 -3.13793 0.00013 -3.13973 3.14086 0.00100 3.13819 -0.00453 -0.00254 3.13793 3.13937 -0.00197 -0.00054 3.14130 -3.13937 0.00197 0.00054 -3.14130 -0.00256 3.14125 3.13787 -0.00151 0.00255 -3.14125 -3.13787 0.00151 0.00061 3.14112 -3.14124 -0.00073 -0.00061 -3.14112 3.14124 0.00073 0.00091 -3.13960 3.14028 -0.00022 -0.00091 3.13960 -3.14028 0.00022 0.00010 0.00010 0.00002 -0.00005 0.00004 0.00002 0.00004 -0.00005 0.00010 0.00010 0.00002 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00003 0.00000 0.00000 0.00004 0.00000 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00010 -0.00011 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00001 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 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0.00056 0.00062 0.00065 0.00006 0.00012 0.00016 0.00033 -0.00010 -0.00056 -0.00065 -0.00062 -0.00006 -0.00015 -0.00012 0.00051 0.00057 0.00060 0.00003 0.00009 0.00011 -0.00166 0.00008 0.00165 -0.00008 0.00008 0.00019 0.00019 0.00020 0.00031 0.00030 0.00014 0.00025 0.00024 -0.00008 -0.00014 -0.00020 -0.00019 -0.00024 -0.00030 -0.00020 -0.00025 -0.00031 0.00110 0.00114 -0.00050 -0.00046 -0.00110 -0.00114 0.00050 0.00046 0.00008 0.00014 0.00005 0.00010 -0.00007 -0.00002 -0.00003 0.00002 -0.00008 -0.00014 -0.00005 -0.00010 0.00007 0.00002 0.00003 -0.00002 -0.00004 -0.00001 -0.00009 -0.00006 0.00004 0.00001 0.00009 0.00006 -0.00003 0.00002 -0.00009 -0.00004 0.00003 -0.00002 0.00009 0.00004 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00004 0.00005 -0.00001 -0.00001 -0.00004 -0.00005 0.00001 0.00001 0.00007 0.00007 -0.00010 -0.00026 0.00019 -0.00010 0.00019 -0.00025 0.00015 0.00015 0.00001 0.00008 0.00000 0.00001 -0.00011 0.00003 0.00003 -0.00011 0.00000 0.00008 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0.00023 0.00002 -0.00125 -0.00162 -0.00164 -0.00015 -0.00053 -0.00054 -0.00027 0.00056 0.00027 -0.00056 -0.00015 -0.00033 -0.00021 -0.00040 -0.00058 -0.00046 -0.00041 -0.00059 -0.00046 0.00015 0.00040 0.00040 0.00021 0.00046 0.00046 0.00033 0.00058 0.00058 0.00103 0.00104 0.00026 0.00028 -0.00103 -0.00104 -0.00026 -0.00028 0.00002 0.00001 0.00000 -0.00001 -0.00006 -0.00002 -0.00005 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00006 0.00002 0.00005 0.00000 0.00001 0.00006 0.00002 0.00007 -0.00001 -0.00006 -0.00002 -0.00007 0.00009 0.00008 0.00004 0.00003 -0.00009 -0.00008 -0.00004 -0.00003 0.00002 0.00001 -0.00002 -0.00003 -0.00002 -0.00001 0.00002 0.00003 -0.00008 -0.00007 -0.00007 -0.00006 0.00008 0.00007 0.00007 0.00006 0.00039 0.00039 0.00010 -0.00018 0.00012 0.00010 0.00012 -0.00018 0.00017 0.00016 0.00004 0.00007 0.00000 0.00004 -0.00006 0.00002 0.00002 -0.00006 0.00000 0.00007 -0.00008 -0.00003 -0.00008 -0.00003 -0.00001 0.00010 -0.00001 0.00010 -0.00005 -0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00004 0.00029 -0.00002 0.00029 0.00004 -0.00001 -0.00033 -0.00033 0.00006 0.00001 0.00001 -0.00028 0.00022 -0.00002 -0.00012 0.00006 -0.00001 -0.00007 0.00003 0.00011 -0.00012 0.00000 0.00006 0.00003 -0.00007 0.00011 0.00006 0.00001 0.00001 0.00022 -0.00028 -0.00002 0.00006 -0.00023 0.00018 0.00006 -0.00023 0.00018 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00003 -0.00011 0.00014 -0.00003 -0.00011 0.00014 -0.00003 0.00007 -0.00027 0.00020 0.00007 -0.00027 0.00020 0.00005 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 -0.00009 0.00005 0.00004 -0.00009 0.00005 0.00004 0.00003 -0.00014 0.00011 0.00003 -0.00014 0.00011 -0.00008 0.00048 0.00074 0.00104 0.00106 0.00013 0.00043 0.00044 -0.00061 -0.00049 -0.00066 -0.00003 0.00010 -0.00008 -0.00047 0.00008 0.00062 0.00066 0.00049 0.00003 0.00008 -0.00010 -0.00074 -0.00105 -0.00104 -0.00012 -0.00044 -0.00043 -0.00193 0.00064 0.00192 -0.00063 -0.00007 -0.00014 -0.00002 -0.00020 -0.00027 -0.00016 -0.00027 -0.00033 -0.00022 0.00007 0.00027 0.00020 0.00002 0.00022 0.00016 0.00013 0.00033 0.00027 0.00213 0.00218 -0.00024 -0.00019 -0.00213 -0.00218 0.00024 0.00018 0.00010 0.00014 0.00005 0.00009 -0.00013 -0.00003 -0.00008 0.00002 -0.00010 -0.00014 -0.00005 -0.00009 0.00013 0.00003 0.00008 -0.00002 -0.00003 0.00005 -0.00007 0.00000 0.00003 -0.00005 0.00007 0.00000 0.00006 0.00011 -0.00005 0.00000 -0.00006 -0.00010 0.00005 0.00000 0.00004 0.00003 -0.00004 -0.00005 -0.00004 -0.00003 0.00004 0.00005 -0.00004 -0.00003 -0.00008 -0.00007 0.00004 0.00002 0.00008 0.00007 3.47821 3.47821 2.60208 2.78912 2.80098 2.60208 2.80098 2.78912 2.50210 2.50210 2.90763 2.10251 2.08193 2.90763 2.08554 2.10329 2.10329 2.08554 2.08193 2.10251 2.77547 2.07847 2.77547 2.07847 2.68578 2.70048 2.68578 2.70048 2.65845 2.65845 2.65633 2.06794 2.65633 2.06794 2.66939 2.06688 2.66939 2.06688 2.67812 2.06990 2.67812 2.06990 2.06908 2.06908 1.97051 2.15635 2.00607 2.15635 1.97051 2.00607 2.12425 2.12425 1.94556 1.92301 1.87480 1.90187 1.92893 1.88885 1.91559 1.91174 1.92788 1.88499 1.93285 1.89003 1.91559 1.92788 1.91174 1.93285 1.88499 1.89003 1.94556 1.87480 1.92301 1.92893 1.90187 1.88885 2.08444 2.16597 2.03277 2.08444 2.16597 2.03277 2.13153 2.12188 2.02978 2.13153 2.12188 2.02978 2.09540 2.03972 2.14806 2.09540 2.03972 2.14806 2.12294 2.04354 2.11671 2.12294 2.04354 2.11671 2.07874 2.09361 2.11084 2.07874 2.09361 2.11084 2.09927 2.09057 2.09334 2.09927 2.09057 2.09334 2.08759 2.08845 2.10714 2.08759 2.08845 2.10714 -2.77123 -0.22243 -2.73306 1.43631 -0.61754 0.94778 -1.16603 3.06330 2.81280 0.74606 -1.33430 -0.93234 -2.99908 1.20375 0.22243 2.77123 -2.81279 1.33430 -0.74606 0.93234 -1.20375 2.99908 2.73306 0.61754 -1.43632 -0.94778 -3.06330 1.16603 -3.07875 0.05947 3.07875 -0.05947 -0.89859 1.23455 -2.98180 1.22751 -2.92253 -0.85570 -2.98225 -0.84912 1.21772 0.89859 2.98225 -1.22751 2.98180 -1.21772 0.85570 -1.23455 0.84911 2.92253 -3.10541 0.03532 0.03930 -3.10315 3.10541 -0.03532 -0.03930 3.10315 -0.00004 3.13987 -3.14081 -0.00091 -3.13833 0.00450 0.00246 -3.13791 0.00004 -3.13987 3.14081 0.00091 3.13833 -0.00450 -0.00246 3.13791 3.13935 -0.00192 -0.00061 3.14131 -3.13934 0.00192 0.00061 -3.14131 -0.00249 3.14136 3.13782 -0.00152 0.00249 -3.14136 -3.13782 0.00152 0.00065 3.14115 -3.14127 -0.00077 -0.00065 -3.14115 3.14127 0.00077 0.00087 -3.13962 3.14020 -0.00029 -0.00087 3.13962 -3.14020 0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000025 0.004896 0.001247 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.478984e-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 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 15 16 5 7 8 6 9 10 11 12 9 25 26 10 27 28 29 30 31 32 13 33 14 34 15 17 16 18 19 20 21 35 22 36 23 37 24 38 23 39 24 40 41 42 1.8404 1.8404 1.3769 1.476 1.4822 1.3769 1.4822 1.476 1.324 1.324 1.5386 1.1126 1.1017 1.5386 1.1036 1.113 1.113 1.1036 1.1017 1.1126 1.4688 1.0999 1.4688 1.0999 1.4213 1.429 1.4213 1.429 1.4068 1.4068 1.4057 1.0943 1.4057 1.0943 1.4126 1.0937 1.4126 1.0937 1.4172 1.0954 1.4172 1.0954 1.0949 1.0949 -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 = 0.0001|-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 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 5 5 7 6 6 9 3 4 3 3 3 9 9 25 3 3 3 10 10 27 4 4 4 7 7 29 4 4 4 8 8 31 5 5 13 6 6 14 11 11 15 12 12 16 1 1 13 2 2 14 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 3 3 3 4 4 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 12 12 12 13 13 13 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 7 8 8 9 10 10 11 12 9 25 26 25 26 26 10 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 13 33 33 14 34 34 15 17 17 16 18 18 13 19 19 14 20 20 21 35 35 22 36 36 23 37 37 24 38 38 23 39 39 24 40 40 21 41 41 22 42 42 112.8993 123.5328 114.9404 123.5329 112.8993 114.9403 121.7295 121.7297 111.4691 110.1797 107.4174 108.9851 110.5067 108.2244 109.7622 109.5314 110.4595 108.0064 110.7422 108.2842 109.7623 110.4594 109.5315 110.7422 108.0063 108.2842 111.4691 107.4174 110.1798 110.5067 108.9851 108.2244 119.4264 124.1137 116.4591 119.4264 124.1137 116.4591 122.1273 121.573 116.2996 122.1273 121.573 116.2996 120.0642 116.8595 123.0763 120.0642 116.8595 123.0763 121.6311 117.102 121.2669 121.6311 117.102 121.2669 119.0999 119.9576 120.9425 119.0999 119.9576 120.9425 120.2843 119.7781 119.9375 120.2843 119.7781 119.9375 119.6087 119.6675 120.7237 119.6087 119.6675 120.7237 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 5 5 5 8 8 8 5 5 5 7 7 7 9 10 6 6 6 10 10 10 6 6 6 9 9 9 3 3 4 4 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 5 5 33 33 6 6 34 34 11 11 17 17 11 11 15 15 12 12 18 18 12 12 16 16 1 1 13 13 2 2 14 14 13 13 35 35 14 14 36 36 15 15 37 37 16 16 38 38 17 17 39 39 18 18 40 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 11 11 9 25 26 9 25 26 10 27 28 10 27 28 12 12 7 29 30 7 29 30 8 31 32 8 31 32 13 33 14 34 4 29 30 4 29 30 4 29 30 4 31 32 4 31 32 4 31 32 15 17 15 17 16 18 16 18 1 19 1 19 21 35 21 35 2 20 2 20 22 36 22 36 23 37 23 37 24 38 24 38 23 39 23 39 24 40 24 40 21 41 21 41 22 42 22 42 19 41 19 41 20 42 20 -158.7754 -12.7717 -156.635 82.2349 -35.4431 54.2967 -66.8335 175.4885 161.1965 42.7739 -76.4118 -53.4175 -171.8401 68.9742 12.7715 158.7754 -161.1964 76.412 -42.7737 53.4175 -68.9741 171.8402 156.6347 35.4428 -82.2352 -54.2968 -175.4886 66.8334 -176.2891 3.3705 176.2894 -3.3707 -51.4812 70.7424 -170.8431 70.3431 -167.4334 -49.0188 -170.8551 -48.6315 69.7831 51.4813 170.8552 -70.343 170.8431 -69.783 49.0188 -70.7423 48.6316 167.4334 -178.0491 1.8987 2.2657 -177.7865 178.0487 -1.899 -2.2655 177.7867 -0.0077 179.8932 -179.9581 -0.0572 -179.8051 0.2593 0.1456 -179.79 0.0077 -179.8932 179.958 0.0571 179.8051 -0.2593 -0.1455 179.79 179.8729 -0.1126 -0.031 179.9835 -179.8728 0.1127 0.031 -179.9834 -0.1464 179.9804 179.7865 -0.0867 0.1464 -179.9804 -179.7865 0.0867 0.0349 179.973 -179.9798 -0.0417 -0.0349 -179.973 179.9798 0.0417 0.0519 -179.8855 179.9249 -0.0125 -0.0519 179.8856 -179.9249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 0 343.12539999999973 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7.267526 4.578186 7.417483 7.108502 8.669604 5.865476 8.791880 7.021049 9.355343 1.793936 0.000000 4.359720 8.663134 2.123342 3.419318 2.732735 4.505383 3.427482 1.103649 3.909621 2.152969 2.647376 5.713926 4.054631 6.906875 4.737831 8.204034 5.136692 7.049166 6.137650 9.387198 6.447115 8.380518 6.878692 9.465650 3.833441 4.201079 0.000000 5.186541 7.980503 2.142151 2.853606 2.961223 3.940689 2.845223 1.113005 3.434525 2.195262 3.221126 5.080693 4.615193 6.275071 5.422978 7.541626 5.536579 6.477208 6.788283 8.731612 6.873668 7.815540 7.421661 8.852429 2.723719 3.824517 1.796545 0.000000 7.980496 5.186553 2.853606 2.142151 3.940690 2.961227 2.195262 3.434524 1.113005 2.845221 5.080692 3.221137 6.275072 4.615203 7.541623 5.422989 6.477213 5.536586 8.731611 6.788294 7.815546 6.873676 8.852432 7.421670 3.097368 2.470864 4.195498 4.166695 0.000000 8.663129 4.359738 3.419317 2.123343 4.505382 2.732740 2.152968 3.909621 1.103649 3.427482 5.713923 2.647388 6.906875 4.054646 8.204033 4.737848 7.049171 5.136704 9.387199 6.137667 8.380524 6.447128 9.465654 6.878708 2.405305 2.559583 4.929323 4.195500 1.796544 0.000000 6.795643 6.912197 3.425881 2.089489 4.652342 2.454451 3.882198 2.183758 3.411259 1.101707 5.029544 3.776706 6.492120 4.679701 7.267510 6.069494 7.417476 4.578178 8.669588 7.108496 8.791871 5.865467 9.355331 7.021041 4.143052 4.909465 2.559583 2.470865 3.824515 4.201080 0.000000 6.637238 6.796070 2.798818 2.132947 3.983534 2.842590 3.365656 2.172316 2.822543 1.112559 4.515993 3.930126 5.909281 5.040625 6.818422 6.280514 6.669772 5.270017 8.164251 7.437591 8.034080 6.590488 8.704655 7.571427 4.082070 4.143048 2.405306 3.097368 2.723715 3.833440 1.793935 0.000000 2.619152 10.186417 2.678340 5.058923 2.143838 6.303663 4.069634 2.621251 5.118409 4.048071 1.099891 7.417123 2.192393 8.712307 2.723806 9.944851 3.489345 8.970324 4.128637 11.194219 4.665658 10.324529 4.927189 11.366779 4.347728 4.484089 2.034818 2.868183 5.400852 6.060002 4.545258 4.259567 0.000000 10.186416 2.619151 5.058934 2.678345 6.303676 2.143838 4.048084 5.118416 2.621263 4.069637 7.417130 1.099891 8.712318 2.192393 9.944858 2.723806 8.970342 3.489345 11.194230 4.128637 10.324550 4.665658 11.366796 4.927189 4.259580 4.545274 6.060009 5.400858 2.868196 2.034835 4.484089 4.347731 7.578268 0.000000 4.991670 10.477005 3.790868 6.515878 2.506869 7.880926 4.265971 5.024425 5.646713 6.229881 2.710752 8.540288 2.159697 10.005392 3.405026 10.898914 1.094306 10.747372 3.918125 12.290886 2.184076 12.151354 3.448052 12.870633 4.606872 3.697430 5.104018 5.358810 5.721885 6.234920 7.152381 6.315416 3.795822 8.190428 0.000000 10.476975 4.991670 6.515875 3.790867 7.880920 2.506869 6.229882 5.646706 5.024429 4.265967 8.540274 2.710752 10.005378 2.159697 10.898893 3.405026 10.747366 1.094306 12.290867 3.918125 12.151348 2.184076 12.870621 3.448052 6.315418 7.152385 6.234913 5.721876 5.358816 5.104027 3.697422 4.606873 8.190406 3.795822 10.273862 0.000000 2.869715 14.654406 7.056259 9.764171 5.855423 11.063899 8.202070 7.403916 9.519176 8.833938 4.699620 12.103748 3.466827 13.455692 2.170744 14.627740 3.917627 13.771638 1.093742 15.922425 3.444752 15.128169 2.186423 16.157476 8.374166 8.134303 6.791311 7.492131 9.676118 10.349193 9.325403 8.904133 4.804022 12.112608 5.011611 12.989930 0.000000 14.654393 2.869716 9.764178 7.056263 11.063909 5.855423 8.833951 9.519178 7.403928 8.202068 12.103750 4.699620 13.455699 3.466827 14.627740 2.170743 13.771656 3.917627 15.922429 1.093742 15.128190 3.444752 16.157490 2.186424 8.904149 9.325421 10.349193 9.676121 7.492142 6.791330 8.134297 8.374164 12.112600 4.804022 12.989954 5.011611 16.797543 0.000000 5.731840 12.873861 6.263694 9.027693 4.922575 10.395547 6.766221 7.387577 8.152279 8.667982 4.697043 11.051167 3.461617 12.517794 3.892305 13.384182 2.169121 13.262888 3.438848 14.781669 1.095354 14.667364 2.181202 15.384746 7.014372 6.136335 7.298700 7.645106 8.180153 8.692522 9.543515 8.707013 5.623682 10.666368 2.517692 12.771813 4.353594 15.453389 0.000000 12.873826 5.731840 9.027689 6.263694 10.395542 4.922575 8.667986 8.152272 7.387583 6.766215 11.051151 4.697043 12.517779 3.461617 13.384158 3.892305 13.262882 2.169121 14.781647 3.438848 14.667358 1.095354 15.384732 2.181202 8.707018 9.543522 8.692514 8.180145 7.645113 7.298712 6.136325 7.014369 10.666343 5.623682 12.771814 2.517692 15.453361 4.353594 15.276247 0.000000 4.949346 14.786999 7.557279 10.401044 6.194317 11.768204 8.398620 8.337784 9.801959 9.743713 5.433431 12.618613 3.964679 14.054192 3.423129 15.070819 3.443247 14.605284 2.173764 16.436519 2.189240 16.003110 1.094903 16.876321 8.595037 8.007845 7.964128 8.503456 9.880024 10.486407 10.448387 9.782633 6.002941 12.406571 4.360144 13.964530 2.516930 17.204275 2.523236 16.479015 0.000000 14.786973 4.949347 10.401046 7.557281 11.768206 6.194318 9.743722 9.801956 8.337793 8.398615 12.618605 5.433431 14.054187 3.964679 15.070806 3.423129 14.605289 3.443247 16.436509 2.173764 16.003117 2.189240 16.876319 1.094903 9.782644 10.448399 10.486401 9.880021 8.503465 7.964143 8.007836 8.595034 12.406553 6.002941 13.964543 4.360144 17.204259 2.516930 16.479029 2.523236 17.957896 0.000000 0.6327061 0.0520298 0.0482071 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= 259 259 259 260 264 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 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= 17766 NPrTT= 88966 LenC2= 12856 LenP2D= 39126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 7.65D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 254 254 256 257 257 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1833.97145232792 -1834.02805711162 -0.056604783703 -1834.24539268485 -0.217335573228 -1833.58330405424 0.662088630612 -1834.26187427905 -0.678570224810 -1834.34132589155 -0.079451612497 -1834.34215539016 -0.000829498615 -1834.34218526313 -0.000029872973 -1834.34222036750 -0.000035104362 -1834.34249348341 -0.000273115917 -1834.34249645051 -0.000002967102 -1834.34249326459 0.000003185928 -1834.34249792645 -0.000004661859 -1834.34249809827 -0.000000171823 -1834.34249810312 -0.000000004847 -1834.34249810357 -0.000000000455 -1834.34249810353 0.000000000040 -1834.34249810 17 1.828089493905e+03 -8.405594194686e+03 2.696630469326e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277930 IEndB= 277930 NGot= 402653184 MDV= 402477451 LenX= 402477451 LenY= 402391746 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -9.13711581e-05 -2.59417157e-04 1.25599222e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 17 17 7 7 7 7 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 1 1 -0.011444444 -0.037934477 -0.026248844 0.011448980 0.037957830 0.026212657 -0.023674294 0.000601633 -0.020370623 0.023676216 -0.000599537 0.020375417 0.011449463 0.011216022 0.008830508 -0.011449108 -0.011217315 -0.008834364 0.000425976 0.002833147 0.011609514 0.002191728 -0.004161692 0.011025734 -0.002205576 0.004177504 -0.011024470 -0.000428728 -0.002845270 -0.011609699 0.011043539 -0.002513441 -0.001691351 -0.011022063 0.002506172 0.001698345 -0.012689596 -0.004031629 -0.001347302 0.012686404 0.004030041 0.001338301 0.011521352 0.020654603 0.016755783 -0.011522389 -0.020667501 -0.016729863 -0.003382011 0.008239669 0.004511618 0.003386319 -0.008242849 -0.004509380 0.006549684 -0.002832806 -0.002836728 -0.006548000 0.002836585 0.002836757 0.000776101 0.009678666 0.005910693 -0.000777245 -0.009682286 -0.005900897 0.010740047 0.002782993 -0.000171246 -0.010740518 -0.002785280 0.000175563 0.000368805 -0.003183998 0.001515961 -0.000047625 -0.008613846 -0.000066225 -0.003210580 0.004332531 -0.000131299 0.000591183 0.003281531 0.000410050 -0.000594136 -0.003285752 -0.000416818 0.003213334 -0.004333914 0.000143051 0.000043473 0.008611157 0.000063242 -0.000368083 0.003185611 -0.001524272 -0.004264403 -0.001665326 -0.000750710 0.004257883 0.001670405 0.000746764 -0.002480583 -0.000833035 0.000171013 0.002479044 0.000835121 -0.000169987 0.001518548 -0.001916673 -0.001938130 -0.001517698 0.001917809 0.001936789 0.001258656 0.003100128 0.002337431 -0.001259158 -0.003102733 -0.002334933 0.004148904 0.000769816 -0.000123196 -0.004149404 -0.000769616 0.000125148 0.037957830 0.009442659 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1834.36764654162 -1834.36771031692 -0.000063775301 -1834.36770823809 0.000002078831 -1834.36771068655 -0.000002448461 -1834.36771073003 -0.000000043472 -1834.36771076311 -0.000000033085 -1834.36771076358 -0.000000000464 -1834.36771076369 -0.000000000111 -1834.36771076370 -0.000000000009 -1834.36771076 9 1.827229371491e+03 -8.349236676136e+03 2.668835128405e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277930 IEndB= 277930 NGot= 402653184 MDV= 402477451 LenX= 402477451 LenY= 402391746 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.703092 -100.703092 -14.059877 -14.059872 -14.039291 -14.039290 -9.966329 -9.966329 -9.951668 -9.951666 -9.948915 -9.948913 -9.933019 -9.933019 -9.931764 -9.931763 -9.918623 -9.918623 -9.915213 -9.915212 -9.911993 -9.911993 -9.910018 -9.910018 -9.182127 -9.182126 -7.007612 -7.007612 -6.994230 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0.75597 0.42730 0.90689 0.89290 0.80505 -0.16258 -0.24854 0.12715 1.17436 0.81387 0.75597 0.42730 0.90689 0.89290 0.80505 -0.16258 -0.24854 0.12715 1.17450 0.81383 0.74237 0.73199 0.94831 0.75111 0.82650 0.08275 0.00131 0.22036 1.17450 0.81383 0.74237 0.73199 0.94831 0.75111 0.82650 0.08275 0.00131 0.22036 1.17438 0.81402 0.75415 0.55505 0.94295 0.88943 0.77710 0.10527 0.13582 0.21366 1.17438 0.81402 0.75415 0.55505 0.94295 0.88943 0.77710 0.10527 0.13582 0.21366 1.17438 0.81410 0.75477 0.51046 0.91083 0.91034 0.79581 0.04401 0.10312 0.21407 1.17438 0.81410 0.75477 0.51046 0.91083 0.91034 0.79581 0.04401 0.10312 0.21407 1.17441 0.81415 0.75459 0.52017 0.91402 0.91196 0.78254 -0.02842 0.15440 0.23110 1.17441 0.81415 0.75459 0.52017 0.91402 0.91196 0.78254 -0.02842 0.15440 0.23110 1.17442 0.81418 0.75660 0.52001 0.93976 0.88290 0.77967 0.13702 0.01784 0.20646 1.17442 0.81418 0.75660 0.52001 0.93976 0.88290 0.77967 0.13702 0.01784 0.20646 0.51103 0.26819 0.50967 0.24668 0.51322 0.26397 0.50842 0.25695 0.50842 0.25696 0.51322 0.26397 0.50967 0.24668 0.51103 0.26819 0.51166 0.26484 0.51166 0.26484 0.51161 0.21728 0.51161 0.21728 0.51183 0.23417 0.51183 0.23417 0.51541 0.25511 0.51541 0.25511 0.51493 0.25121 0.51493 0.25121 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl Cl N N N N 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 H H -0.082650 -0.082650 -0.107045 -0.107045 -0.019047 -0.019047 -0.364857 -0.361975 -0.361975 -0.364858 -0.361334 -0.361336 0.507634 0.507635 -0.293024 -0.293024 -0.361837 -0.361837 -0.231898 -0.231898 -0.228907 -0.228907 -0.228867 -0.228867 0.220778 0.243644 0.222810 0.234629 0.234629 0.222810 0.243644 0.220778 0.223499 0.223500 0.271106 0.271106 0.253999 0.253999 0.229483 0.229483 0.233859 0.233859 0.00000 2.16611507e-06 1.99476959e-06 2.45363528e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -148.9853 -149.7503 -160.3995 14.5227 5.0816 3.2521 4.0598 3.2947 -7.3545 14.5227 5.0816 3.2521 -0.2697 -0.9354 -11.0596 -0.0303 -0.2935 -3.4180 0.1364 -0.1846 -3.4283 0.3462 -21488.2440 -1876.9098 -515.7174 1288.2268 711.0361 720.7598 -309.6617 508.4807 -350.7316 -4468.0920 -4566.4435 -403.9996 28.8576 259.4866 197.2281 0 -1834.3677108 4.874E-9 4.599E-5 3.0183268,2.4495567,-5.4678835,10.7972521,3.7780637,2.4178253 C01 [X(C18H18Cl2N4)] 0.0000022 0.000002 0.0000025 @ -0.000039255 -0.000083632 -0.000032662 0.000039215 0.000083685 0.000032665 0.000002199 0.000048356 -0.000071355 -0.000002676 -0.000048095 0.000071221 -0.000047377 0.000125307 0.000072376 0.000047612 -0.000125313 -0.000072350 0.000047733 -0.000064549 0.000044176 0.000014432 -0.000047982 -0.000011334 -0.000014709 0.000047931 0.000011614 -0.000047639 0.000064130 -0.000044328 0.000122498 -0.000142177 0.000112090 -0.000121679 0.000141997 -0.000111582 -0.000066960 -0.000013166 -0.000079125 0.000066948 0.000013069 0.000078885 0.000060818 0.000073232 0.000010021 -0.000060731 -0.000073208 -0.000010042 0.000067681 0.000049265 0.000015661 -0.000067712 -0.000049180 -0.000015711 -0.000019185 0.000013950 0.000023403 0.000019190 -0.000013977 -0.000023384 -0.000001775 0.000013104 0.000009301 0.000001789 -0.000013100 -0.000009278 -0.000013904 0.000013246 0.000007055 0.000013886 -0.000013247 -0.000007059 -0.000025120 0.000007971 -0.000019749 0.000016273 0.000000911 -0.000012924 -0.000008584 0.000008408 0.000004946 -0.000006043 0.000005335 0.000000076 0.000006016 -0.000005342 -0.000000070 0.000008178 -0.000008368 -0.000005000 -0.000016371 -0.000000904 0.000012919 0.000025089 -0.000007904 0.000019687 -0.000032351 0.000015697 -0.000022881 0.000032501 -0.000015446 0.000022724 -0.000025204 -0.000024425 -0.000005448 0.000025231 0.000024420 0.000005457 0.000000143 -0.000005224 0.000000391 -0.000000152 0.000005225 -0.000000381 0.000000009 -0.000008724 0.000001635 -0.000000016 0.000008715 -0.000001627 0.000008836 -0.000017575 -0.000006125 -0.000008832 0.000017582 0.000006114 343.12539999999973 AuxInfo=1/0/N:21,22,23,24,17,18,19,20,7,8,9,10,11,12,13,14,15,16,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2/rA:42ClClNNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s3;s4s7;s4s8;s5;s6;s11;s12;s1s13;s2s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000268390 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H18Cl2N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 343.12539999999973 0 1 AuxInfo=1/0/N:21,22,23,24,17,18,19,20,7,8,9,10,11,12,13,14,15,16,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2/rA:42ClClNNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s3;s4s7;s4s8;s5;s6;s11;s12;s1s13;s2s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12417.inp" -scrdir="/scratch/" chk=000268390-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 000268390 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 35 14 14 14 14 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 1 1 34.9688527 34.9688527 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 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 3 2 2 2 2 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 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| 0.000221 0.000072 0.021974 0.007168 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.352940e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2018.8044829549 292 672 292 94 94 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 0 343.12539999999973 AuxInfo=1/0/N:21,22,23,24,17,18,19,20,7,8,9,10,11,12,13,14,15,16,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2/rA:42ClClNNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s3;s4s7;s4s8;s5;s6;s11;s12;s1s13;s2s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.799060 0.000000 5.276392 7.623577 0.000000 7.623565 5.276396 2.846472 0.000000 4.465375 8.808277 1.376906 4.215750 0.000000 8.808262 4.465375 4.215750 1.376907 5.588778 0.000000 6.623624 6.501496 1.476036 2.471095 2.378274 3.767603 0.000000 5.139668 7.736009 1.482153 2.491684 2.519398 3.691058 2.494088 0.000000 7.736002 5.139681 2.491684 1.482154 3.691058 2.519402 1.538631 2.950954 0.000000 6.501480 6.623626 2.471095 1.476037 3.767600 2.378274 2.909911 1.538631 2.494087 0.000000 3.143745 9.976642 2.359278 5.098376 1.323965 6.432166 3.602902 2.905891 4.839244 4.331432 0.000000 9.976632 3.143745 5.098381 2.359281 6.432172 1.323965 4.331440 4.839247 2.905901 3.602904 7.417339 0.000000 2.833318 11.219464 3.697208 6.509818 2.412655 7.860801 4.764735 4.373884 6.100744 5.790248 1.468758 8.794723 0.000000 11.219447 2.833318 6.509822 3.697210 7.860805 2.412655 5.790256 6.100744 4.373893 4.764733 8.794720 1.468757 10.197638 0.000000 1.840379 12.495011 4.887320 7.600620 3.717355 8.910813 6.064265 5.275100 7.357410 6.712867 2.529323 9.935550 1.421256 11.295134 0.000000 12.494999 1.840379 7.600626 4.887322 8.910821 3.717354 6.712879 7.357412 5.275111 6.064264 9.935551 2.529323 11.295140 1.421256 12.458264 0.000000 4.137357 11.345390 4.241231 7.070396 2.868411 8.444926 4.978639 5.258159 6.374413 6.585914 2.529239 9.221650 1.428978 10.671520 2.421081 11.647748 0.000000 11.345363 4.137358 7.070395 4.241231 8.444925 2.868410 6.585918 6.374409 5.258166 4.978635 9.221640 2.529240 10.671512 1.428979 11.647733 2.421082 11.307283 0.000000 2.775904 13.705611 6.158766 8.930955 4.898543 10.259759 7.240587 6.655042 8.585199 8.090046 3.832884 11.245386 2.486267 12.627572 1.406817 13.757409 2.824016 13.022799 0.000000 13.705595 2.775904 8.930961 6.158769 10.259766 4.898543 8.090057 8.585199 6.655053 7.240585 11.245385 3.832884 12.627575 2.486267 13.757406 1.406818 13.022813 2.824017 15.075890 0.000000 4.636535 12.651493 5.646887 8.474271 4.273738 9.848949 6.342493 6.634926 7.744753 7.978468 3.822176 10.608909 2.474831 12.063193 2.796961 13.016559 1.405672 12.712231 2.445811 14.398224 0.000000 12.651464 4.636534 8.474270 5.646888 9.848947 4.273738 7.978473 7.744749 6.634933 6.342489 10.608898 3.822175 12.063184 2.474831 13.016542 2.796961 12.712231 1.405672 14.398209 2.445810 14.117322 0.000000 4.102354 13.778424 6.477897 9.319549 5.121452 10.684283 7.359618 7.243002 8.755508 8.650765 4.338541 11.552125 2.869786 12.981767 2.430520 14.016522 2.448176 13.516644 1.412577 15.375694 1.417197 14.913310 0.000000 13.778400 4.102353 9.319551 6.477899 10.684285 5.121452 8.650774 8.755506 7.243011 7.359615 11.552117 4.338541 12.981763 2.869786 14.016510 2.430520 13.516650 2.448177 15.375685 1.412576 14.913317 1.417196 15.796580 0.000000 6.796070 6.637256 2.132947 2.798820 2.842586 3.983538 1.112560 2.822545 2.172317 3.365659 3.930122 4.516002 5.040624 5.909291 6.280514 6.818435 5.270018 6.669777 7.437592 8.164265 6.590490 8.034087 7.571429 8.704666 0.000000 6.912199 6.795663 2.089488 3.425881 2.454452 4.652346 1.101707 3.411258 2.183759 3.882197 3.776708 5.029555 4.679707 6.492131 6.069498 7.267525 4.578186 7.417483 7.108502 8.669603 5.865475 8.791879 7.021049 9.355343 1.793936 0.000000 4.359720 8.663134 2.123341 3.419318 2.732735 4.505383 3.427481 1.103649 3.909621 2.152969 2.647376 5.713926 4.054631 6.906875 4.737831 8.204034 5.136691 7.049166 6.137649 9.387198 6.447115 8.380518 6.878692 9.465650 3.833441 4.201078 0.000000 5.186540 7.980503 2.142150 2.853606 2.961223 3.940689 2.845223 1.113005 3.434525 2.195263 3.221126 5.080693 4.615193 6.275072 5.422978 7.541625 5.536578 6.477208 6.788283 8.731612 6.873667 7.815540 7.421661 8.852429 2.723718 3.824516 1.796544 0.000000 7.980495 5.186553 2.853605 2.142150 3.940690 2.961228 2.195262 3.434524 1.113005 2.845221 5.080692 3.221138 6.275073 4.615203 7.541623 5.422989 6.477214 5.536586 8.731611 6.788294 7.815546 6.873675 8.852432 7.421670 3.097368 2.470864 4.195498 4.166694 0.000000 8.663129 4.359738 3.419317 2.123343 4.505383 2.732741 2.152968 3.909621 1.103649 3.427482 5.713924 2.647388 6.906876 4.054645 8.204033 4.737847 7.049172 5.136703 9.387199 6.137666 8.380524 6.447128 9.465655 6.878708 2.405306 2.559583 4.929323 4.195500 1.796544 0.000000 6.795642 6.912198 3.425881 2.089489 4.652342 2.454451 3.882198 2.183759 3.411259 1.101707 5.029544 3.776706 6.492121 4.679702 7.267510 6.069494 7.417476 4.578178 8.669588 7.108497 8.791871 5.865467 9.355331 7.021041 4.143052 4.909465 2.559583 2.470866 3.824515 4.201081 0.000000 6.637237 6.796071 2.798817 2.132948 3.983534 2.842590 3.365656 2.172316 2.822543 1.112559 4.515993 3.930126 5.909281 5.040625 6.818421 6.280514 6.669772 5.270017 8.164251 7.437591 8.034080 6.590488 8.704655 7.571427 4.082070 4.143048 2.405305 3.097368 2.723715 3.833440 1.793935 0.000000 2.619152 10.186417 2.678340 5.058923 2.143837 6.303663 4.069633 2.621251 5.118409 4.048071 1.099891 7.417123 2.192393 8.712307 2.723806 9.944850 3.489345 8.970323 4.128637 11.194219 4.665657 10.324529 4.927188 11.366779 4.347727 4.484088 2.034818 2.868183 5.400852 6.060002 4.545258 4.259567 0.000000 10.186416 2.619151 5.058934 2.678345 6.303676 2.143838 4.048084 5.118417 2.621263 4.069638 7.417131 1.099891 8.712319 2.192393 9.944859 2.723806 8.970343 3.489345 11.194230 4.128637 10.324549 4.665657 11.366796 4.927188 4.259581 4.545274 6.060009 5.400859 2.868196 2.034834 4.484090 4.347732 7.578268 0.000000 4.991670 10.477006 3.790869 6.515879 2.506869 7.880926 4.265971 5.024424 5.646713 6.229882 2.710752 8.540289 2.159697 10.005393 3.405026 10.898914 1.094307 10.747372 3.918125 12.290887 2.184075 12.151354 3.448052 12.870634 4.606872 3.697431 5.104018 5.358810 5.721886 6.234921 7.152382 6.315417 3.795822 8.190429 0.000000 10.476974 4.991670 6.515874 3.790867 7.880920 2.506868 6.229882 5.646706 5.024428 4.265966 8.540274 2.710751 10.005378 2.159697 10.898893 3.405026 10.747366 1.094306 12.290866 3.918126 12.151347 2.184076 12.870620 3.448052 6.315418 7.152384 6.234913 5.721876 5.358815 5.104026 3.697422 4.606872 8.190405 3.795822 10.273862 0.000000 2.869716 14.654406 7.056260 9.764171 5.855422 11.063899 8.202069 7.403916 9.519176 8.833938 4.699620 12.103749 3.466826 13.455692 2.170743 14.627739 3.917626 13.771637 1.093741 15.922425 3.444752 15.128169 2.186423 16.157476 8.374166 8.134303 6.791311 7.492130 9.676118 10.349193 9.325403 8.904133 4.804022 12.112608 5.011610 12.989930 0.000000 14.654393 2.869716 9.764178 7.056263 11.063908 5.855423 8.833951 9.519178 7.403927 8.202068 12.103750 4.699620 13.455699 3.466826 14.627740 2.170744 13.771656 3.917627 15.922429 1.093741 15.128189 3.444752 16.157490 2.186423 8.904149 9.325420 10.349193 9.676121 7.492142 6.791329 8.134298 8.374164 12.112599 4.804022 12.989955 5.011611 16.797543 0.000000 5.731841 12.873861 6.263695 9.027693 4.922575 10.395547 6.766221 7.387577 8.152280 8.667983 4.697043 11.051167 3.461618 12.517794 3.892306 13.384181 2.169122 13.262888 3.438849 14.781670 1.095354 14.667364 2.181203 15.384746 7.014372 6.136335 7.298700 7.645106 8.180154 8.692523 9.543516 8.707013 5.623682 10.666368 2.517692 12.771812 4.353594 15.453389 0.000000 12.873825 5.731840 9.027689 6.263695 10.395542 4.922575 8.667986 8.152272 7.387583 6.766215 11.051152 4.697042 12.517779 3.461618 13.384158 3.892306 13.262882 2.169121 14.781647 3.438848 14.667357 1.095354 15.384732 2.181203 8.707018 9.543521 8.692514 8.180145 7.645113 7.298712 6.136325 7.014370 10.666343 5.623682 12.771815 2.517692 15.453361 4.353594 15.276248 0.000000 4.949347 14.786999 7.557279 10.401043 6.194317 11.768204 8.398619 8.337783 9.801959 9.743713 5.433430 12.618613 3.964678 14.054192 3.423129 15.070818 3.443247 14.605283 2.173764 16.436519 2.189240 16.003109 1.094903 16.876320 8.595036 8.007845 7.964127 8.503455 9.880024 10.486407 10.448387 9.782633 6.002941 12.406571 4.360144 13.964529 2.516930 17.204274 2.523236 16.479015 0.000000 14.786972 4.949347 10.401046 7.557281 11.768207 6.194318 9.743722 9.801956 8.337793 8.398616 12.618606 5.433431 14.054188 3.964679 15.070806 3.423130 14.605290 3.443248 16.436509 2.173765 16.003117 2.189241 16.876320 1.094904 9.782645 10.448399 10.486402 9.880021 8.503465 7.964143 8.007837 8.595034 12.406554 6.002941 13.964543 4.360145 17.204259 2.516930 16.479029 2.523236 17.957896 0.000000 C18H18Cl2N4 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 0 343.12539999999973 AuxInfo=1/0/N:21,22,23,24,17,18,19,20,7,8,9,10,11,12,13,14,15,16,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2/rA:42ClClNNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s3;s4s7;s4s8;s5;s6;s11;s12;s1s13;s2s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6327061 0.0520298 0.0482071 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= 17766 NPrTT= 88966 LenC2= 12856 LenP2D= 39126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 7.65D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 253 253 253 253 254 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1834.01393138653 -1834.01772718975 -0.003795803224 -1834.23875181321 -0.221024623457 -1834.19331148730 0.045440325913 -1834.34830778074 -0.154996293450 -1834.36521901435 -0.016911233608 -1834.36740473883 -0.002185724481 -1834.36762786782 -0.000223128985 -1834.36763873198 -0.000010864160 -1834.36763189544 0.000006836535 -1834.36763142352 0.000000471929 -1834.36763197543 -0.000000551920 -1834.36763220991 -0.000000234479 -1834.36763231958 -0.000000109669 -1834.36763232802 -0.000000008439 -1834.36763232829 -0.000000000273 -1834.36763232836 -0.000000000068 -1834.36763233 17 1.827229706779e+03 -8.349237073116e+03 2.668835251054e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855173. IVT= 278410 IEndB= 278410 NGot= 939524096 MDV= 24245656 LenX= 24245656 LenY= 24159951 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= 42778 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927589445. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.86D-14 1.00D-09 XBig12= 1.51D+03 2.61D+01. AX will form 126 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 1 Test12= 1.86D-14 1.00D-09 XBig12= 4.81D+02 3.48D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 2 Test12= 1.86D-14 1.00D-09 XBig12= 1.31D+00 1.01D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 3 Test12= 1.86D-14 1.00D-09 XBig12= 6.26D-04 2.39D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 98 vectors produced by pass 4 Test12= 1.86D-14 1.00D-09 XBig12= 1.24D-07 2.67D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 12 vectors produced by pass 5 Test12= 1.86D-14 1.00D-09 XBig12= 1.19D-11 2.07D-07. 2 vectors produced by pass 6 Test12= 1.86D-14 1.00D-09 XBig12= 2.85D-15 4.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 616 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 515.440 -22.414 257.556 -4.791 1.470 107.756 883.404 -4.259 523.419 -3.038 5.841 170.102 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3972.200S Thu Mar 1 13:49:38 2018 -100.70309 -100.70309 -14.05988 -14.05988 -14.03928 -14.03928 -9.96633 -9.96633 -9.95166 -9.95166 -9.94891 -9.94891 -9.93301 -9.93301 -9.93177 -9.93177 -9.91862 -9.91862 -9.91521 -9.91521 -9.91199 -9.91199 -9.91002 -9.91002 -9.18213 -9.18213 -7.00761 -7.00761 -6.99423 -6.99423 -6.99407 -6.99407 -0.94748 -0.93484 -0.82001 -0.81122 -0.80156 -0.77014 -0.75708 -0.75507 -0.72891 -0.70587 -0.68989 -0.66924 -0.66799 -0.65077 -0.61559 -0.60044 -0.57514 -0.55705 -0.54784 -0.53637 -0.52631 -0.50128 -0.49030 -0.47392 -0.46553 -0.46044 -0.44789 -0.44240 -0.43961 -0.41824 -0.41599 -0.41149 -0.40580 -0.40478 -0.38788 -0.38466 -0.38143 -0.38136 -0.36785 -0.36013 -0.35700 -0.35341 -0.34463 -0.34112 -0.32966 -0.32463 -0.32261 -0.31555 -0.31469 -0.31355 -0.28842 -0.28830 -0.27200 -0.27178 -0.25064 -0.24635 -0.23100 -0.22727 -0.22324 -0.22311 -0.18468 -0.17986 -0.07777 -0.07680 -0.04286 -0.04283 -0.01813 -0.01784 -0.00052 0.00003 0.05592 0.06995 0.07728 0.08555 0.09788 0.09848 0.10388 0.10427 0.10911 0.11849 0.12298 0.12688 0.12839 0.13327 0.13524 0.13730 0.13907 0.14253 0.14857 0.15591 0.16089 0.16902 0.17129 0.18213 0.18345 0.19259 0.19411 0.19931 0.20678 0.21086 0.21916 0.22023 0.22360 0.24604 0.25575 0.25851 0.26154 0.26335 0.26729 0.27011 0.27814 0.28111 0.28240 0.29451 0.30615 0.30984 0.31122 0.31328 0.32118 0.33174 0.33177 0.33343 0.34310 0.35379 0.35546 0.35693 0.36137 0.36580 0.37273 0.37578 0.38091 0.38593 0.38604 0.38836 0.39090 0.39168 0.39514 0.39831 0.40039 0.41178 0.41320 0.41866 0.42166 0.43572 0.44103 0.44408 0.45954 0.46148 0.47045 0.48504 0.48784 0.49438 0.50071 0.50241 0.51157 0.52744 0.53651 0.53749 0.56105 0.57094 0.58354 0.59292 0.59486 0.61497 0.61908 0.62129 0.62388 0.64215 0.64560 0.66980 0.67146 0.68616 0.68922 0.69483 0.69877 0.72140 0.72416 0.73301 0.74327 0.75612 0.76812 0.78463 0.82401 0.82730 0.83276 0.87027 0.87717 0.89705 0.91038 0.92379 0.92744 0.93710 0.95339 0.96022 0.97253 0.98355 0.99107 1.00456 1.01074 1.01695 1.02800 1.03375 1.03875 1.06598 1.09071 1.09364 1.11627 1.12664 1.12907 1.13761 1.16016 1.16959 1.18682 1.19077 1.22207 1.22287 1.24527 1.27033 1.27929 1.28320 1.29823 1.37906 1.41654 1.46025 1.46047 1.48872 1.57244 1.62157 5.87914 5.87917 5.91375 5.91380 5.93284 5.93320 8.82365 8.82495 22.27075 22.27734 22.47738 22.51729 22.51827 22.53308 22.56532 22.56547 22.58595 22.60596 22.61253 22.64573 22.66516 22.66726 22.69274 22.69469 22.77214 22.77228 31.42006 31.42502 31.54524 31.57661 217.72585 217.72738 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl Cl N N N N 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 H H -0.082679 -0.082679 -0.107237 -0.107238 -0.019016 -0.019017 -0.364692 -0.361762 -0.361762 -0.364692 -0.361338 -0.361339 0.507654 0.507655 -0.292988 -0.292989 -0.361823 -0.361824 -0.231949 -0.231949 -0.228922 -0.228922 -0.228851 -0.228851 0.220744 0.243611 0.222758 0.234569 0.234568 0.222758 0.243611 0.220744 0.223494 0.223494 0.271079 0.271079 0.254004 0.254004 0.229499 0.229498 0.233849 0.233849 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 Cl Cl N N N N C C C C C C C C C C C C C C C C C C -0.082679 -0.082679 -0.107237 -0.107238 -0.019016 -0.019017 0.099663 0.095564 0.095565 0.099662 -0.137844 -0.137845 0.507654 0.507655 -0.292988 -0.292989 -0.090745 -0.090745 0.022055 0.022055 0.000576 0.000576 0.004998 0.004998 0.00000 2.72265279e-06 -3.38255180e-06 -2.25564035e-06 5.15439850e+02 -2.24144292e+01 2.57556421e+02 -4.79076413e+00 1.46968453e+00 1.07755760e+02 -8.5492 -5.9868 -0.0014 -0.0012 -0.0004 1.5904 13.4798 17.5986 29.5003 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 13.4798 17.5986 29.5003 38.5724 49.4985 63.7317 92.2711 115.4434 128.9487 143.4099 164.1560 168.8707 195.7956 221.9675 228.3157 236.0360 284.8506 284.8524 294.1327 331.4766 336.8412 366.6004 373.6336 389.3205 389.3879 451.3608 451.4445 459.0676 498.8551 505.5026 535.2858 537.4275 542.3147 584.9342 623.0056 641.6187 679.8186 683.7841 724.7367 724.9343 759.6151 760.8849 761.0041 786.3319 828.8012 864.5899 869.6693 871.7039 874.1768 894.9597 895.3893 953.5390 953.5576 969.4832 985.0329 993.2089 993.2337 1006.0070 1010.7643 1025.5653 1035.8127 1036.6433 1047.3119 1062.6475 1111.5721 1116.8245 1131.3853 1144.0874 1156.1929 1167.9535 1168.0164 1193.6940 1222.6353 1227.0520 1228.2197 1266.4565 1281.0665 1286.0914 1288.9507 1303.8619 1342.6827 1342.9178 1355.6507 1359.8396 1361.4598 1369.7419 1391.7598 1391.8602 1425.8350 1426.0043 1455.8356 1458.3646 1460.3872 1462.7029 1464.9532 1468.4863 1550.8334 1552.5300 1572.0903 1573.1528 1603.0784 1603.2814 2929.3548 2931.6530 2940.9611 2944.6761 3059.5674 3060.0049 3075.1289 3075.3721 3088.0151 3088.6065 3135.3479 3135.3564 3151.7177 3151.7208 3164.6841 3164.6870 3175.4762 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