Gaussian 09 GINC-KIMIK2132 CBGUSER 000065945 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 234.1912999999999 0 1 AuxInfo=1/0/N:19,13,17,15,14,12,7,16,18,9,5,11,8,6,10,4,2,3,1/CRV:3.3,4.3,5.3,12.3,13.3,14.3,15.3,18.2/rA:40NNN2CCC3CC3CC3C3CCC3C3CC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s4;s5s6;s1;s2s3s4;s6;s9s11;s7;s8;s11;s2;s14s15;s3s16;s13;s5;s5;s7;s7;s9;s9;s12;s12;s13;s13;s14;s2;s15;s16;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30700.inp" -scrdir="/scratch/" chk=000065945.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000065945 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 9 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 18 18 19 19 19 4 6 9 10 16 31 10 18 5 7 10 8 20 21 8 11 13 22 23 14 12 24 25 12 15 26 27 19 28 29 17 30 17 32 18 33 34 35 36 37 38 39 40 1.4654 1.4032 1.4587 1.3566 1.4327 1.0116 1.3042 1.499 1.5948 1.5245 1.5061 1.4946 1.0937 1.0965 1.3689 1.3703 1.5259 1.0982 1.0986 1.376 1.5807 1.0945 1.0974 1.4916 1.3754 1.0948 1.0933 1.5204 1.0956 1.0935 1.4174 1.0843 1.4173 1.0843 1.541 1.0938 1.0938 1.088 1.0952 1.0951 1.0946 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 4 4 6 10 10 16 10 1 1 1 5 5 7 4 4 4 8 8 20 1 1 8 4 4 4 13 13 22 5 5 6 1 1 1 12 12 24 2 2 3 6 6 12 9 9 9 11 11 26 7 7 7 19 19 28 8 8 17 11 11 17 2 2 2 18 18 33 14 14 15 3 3 3 16 16 36 13 13 13 38 38 39 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 6 9 9 16 31 31 18 5 7 10 7 10 10 8 20 21 20 21 21 8 11 11 13 22 23 22 23 23 6 14 14 12 24 25 24 25 25 3 4 4 12 15 15 11 26 27 26 27 27 19 28 29 28 29 29 17 30 30 17 32 32 18 33 34 33 34 34 15 35 35 16 36 37 36 37 37 38 39 40 39 40 40 103.4817 133.4016 102.5237 109.2516 127.771 122.8923 102.8436 105.9405 109.9345 109.9953 111.3217 110.0718 109.5243 101.9023 113.787 111.1616 112.6481 108.0665 109.021 116.9661 116.6459 126.0492 111.3451 110.9589 109.7033 109.9488 109.2261 105.4811 106.8092 135.4835 117.6481 105.9996 111.6464 111.1126 111.1048 108.8185 108.1419 118.5226 120.2986 121.1785 106.4476 117.7041 135.8187 101.3094 110.6226 110.8742 110.3459 113.0188 110.3707 111.3347 110.5261 112.5177 107.8749 107.7244 106.6293 118.12 121.4692 120.3917 118.0613 121.5185 120.4033 101.3303 111.4914 111.4985 111.4555 111.4404 109.4527 122.1482 118.9099 118.9191 108.0516 109.3176 109.3334 110.8915 110.9035 108.3213 111.0436 110.989 110.305 108.3379 108.0118 108.0434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 6 6 6 9 9 9 4 4 9 9 4 4 4 6 6 6 16 16 31 31 10 10 10 31 31 31 18 18 10 10 10 1 1 1 7 7 7 10 10 10 1 1 1 5 5 5 10 10 10 1 1 5 5 7 7 4 4 20 20 21 21 1 1 11 11 1 1 8 8 4 4 4 22 22 22 23 23 23 5 5 6 6 1 1 1 24 24 24 25 25 25 6 6 6 15 15 15 6 6 12 12 7 7 7 28 28 28 29 29 29 8 8 30 30 11 11 32 32 2 2 2 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 4 4 4 4 4 4 6 6 6 6 9 9 9 9 9 9 10 10 10 10 16 16 16 16 16 16 10 10 18 18 18 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 5 7 10 5 7 10 8 11 8 11 12 24 25 12 24 25 3 4 3 4 18 33 34 18 33 34 2 4 16 36 37 8 20 21 8 20 21 8 20 21 13 22 23 13 22 23 13 22 23 2 3 2 3 2 3 6 14 6 14 6 14 5 14 5 14 12 15 12 15 19 28 29 19 28 29 19 28 29 17 30 17 30 11 26 27 11 26 27 11 26 27 9 26 27 9 26 27 17 32 17 32 38 39 40 38 39 40 38 39 40 15 35 15 35 14 35 14 35 3 36 37 3 36 37 3 36 37 21.3509 141.7377 -97.5796 143.6024 -96.0108 24.6718 -15.2602 158.4658 -156.2517 17.4743 -148.0468 90.8352 -29.9845 -25.4471 -146.5651 92.6152 -0.0628 -179.8702 176.6275 -3.1799 0.1287 -118.5448 118.7878 -176.7558 64.5707 -58.0968 -0.0413 179.7644 0.1214 -120.6547 120.9212 -20.718 -142.2497 94.2078 -140.1979 98.2704 -25.2721 98.162 -23.3697 -146.9122 -177.4696 59.714 -56.4397 -60.3938 176.7898 60.6361 61.5642 -61.2522 -177.4059 86.1689 -93.6333 -30.1976 150.0002 -152.9017 27.2961 11.827 -165.1788 134.1429 -42.8629 -105.3551 77.6391 1.4498 179.0803 -171.6113 6.0192 -0.8768 -179.2096 172.204 -6.1288 -178.8944 61.2315 -57.8476 -55.5002 -175.3743 65.5465 59.7969 -60.0772 -179.1563 174.6875 -3.7264 -2.0765 179.5096 25.2138 -91.7938 145.4161 146.6806 29.6729 -93.1171 -94.3633 148.629 25.839 -14.7525 102.457 -133.4234 163.1293 -79.6611 44.4584 2.279 -179.2108 -175.4264 3.0839 -59.433 61.1417 -179.1435 61.9992 -177.4262 -57.7113 176.7552 -62.6701 57.0447 -1.2389 -179.4801 177.1928 -1.0484 1.1331 179.3741 -177.3945 0.8466 -0.1523 119.6371 -119.9682 118.5469 -121.6636 -1.2689 -118.8532 0.9363 121.331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 12246 NPrTT= 61887 LenC2= 11382 LenP2D= 37252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.08D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00213 0.00439 0.00496 0.00523 0.00658 0.00714 0.00897 0.01473 0.01559 0.01624 0.01862 0.01951 0.02019 0.02064 0.02080 0.02163 0.02189 0.02491 0.03718 0.03733 0.03770 0.04180 0.04391 0.04527 0.04622 0.04748 0.04895 0.04993 0.05375 0.05553 0.05603 0.05639 0.05749 0.05973 0.06090 0.06153 0.07902 0.08013 0.08137 0.08178 0.08243 0.08326 0.08692 0.08746 0.08862 0.09148 0.10396 0.11213 0.11607 0.11901 0.12108 0.12609 0.15270 0.15987 0.15990 0.15998 0.16004 0.16035 0.16099 0.16564 0.19429 0.21976 0.22152 0.22260 0.22602 0.22738 0.23082 0.23479 0.23898 0.24797 0.26658 0.27348 0.28523 0.29759 0.30124 0.30521 0.31144 0.31827 0.31942 0.33347 0.33844 0.33883 0.34007 0.34058 0.34126 0.34164 0.34246 0.34261 0.34276 0.34280 0.34294 0.34305 0.34334 0.34365 0.34436 0.34683 0.34841 0.35068 0.35295 0.35399 0.35482 0.35785 0.37185 0.40857 0.41808 0.43618 0.44923 0.45816 0.46362 0.48842 0.50409 0.51101 0.63693 RFO step: Lambda=-9.05753399D-08. 1 2 3 0.00114850 0.00000191 0.00000000 0.00000406 0.00000378 0.00000378 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 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 2.88402 2.63535 2.83520 2.64406 2.79742 1.92681 2.49679 2.84831 3.02972 2.91580 2.90371 2.90074 2.08400 2.09311 2.64180 2.64017 2.92084 2.09058 2.09357 2.66742 3.00374 2.08235 2.10066 2.90393 2.66710 2.09312 2.08618 2.91750 2.09534 2.08867 2.70288 2.07177 2.70227 2.07173 2.98014 2.08915 2.09388 2.07090 2.08685 2.08951 2.09177 2.09037 2.08930 1.85914 2.25448 1.85043 1.92009 2.16910 2.17515 1.85888 1.76503 1.93536 1.89438 1.97391 1.93677 1.94903 1.81808 1.94737 1.88982 1.99713 1.92966 1.87964 2.02039 2.02152 2.23237 2.00876 1.89278 1.86645 1.89208 1.92004 1.87972 1.83633 2.42245 2.02328 1.80277 1.94918 1.93212 1.95752 1.92983 1.89209 2.01326 2.10326 2.16531 1.83979 2.02183 2.42040 1.80190 1.91596 1.94594 1.93194 1.99061 1.87710 1.94893 1.92252 1.89808 1.90645 1.91244 1.87387 2.07194 2.12385 2.08715 2.07395 2.12353 2.08535 1.75829 1.94778 1.94618 1.96141 1.96036 1.88896 2.13893 2.07167 2.07208 1.86834 1.91110 1.89998 1.95875 1.94866 1.87642 1.94227 1.93236 1.94438 1.87942 1.88196 1.88074 0.43880 2.53666 -1.59949 2.66947 -1.51586 0.63118 -0.29116 2.71892 -2.74182 0.26826 -2.64558 1.53053 -0.57955 -0.41164 -2.51872 1.65438 0.05714 -3.03088 2.99917 -0.08885 -0.09256 -2.17766 1.99063 -3.03375 1.16433 -0.95056 0.01219 3.09806 -0.07147 -2.19889 2.03747 -0.44006 -2.60340 1.61420 -2.51030 1.60955 -0.45603 1.56685 -0.59648 -2.66206 -2.98802 1.17305 -0.84961 -1.01948 -3.14159 1.11893 1.18002 -0.94209 -2.96476 1.24443 -1.83872 -0.68025 2.51979 -2.89998 0.30005 0.29274 -2.79253 2.42357 -0.66170 -1.73386 1.46406 -0.01268 3.08767 -3.00411 0.09624 0.01201 -3.08751 3.00335 -0.09617 3.12380 1.00226 -1.04690 -1.03689 3.12475 1.07559 1.01440 -1.10715 3.12688 3.05396 -0.06327 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2.64178 2.64010 2.92093 2.09057 2.09358 2.66735 3.00393 2.08237 2.10071 2.90397 2.66713 2.09310 2.08618 2.91753 2.09534 2.08868 2.70296 2.07178 2.70227 2.07173 2.98015 2.08912 2.09390 2.07089 2.08688 2.08952 2.09178 2.09037 2.08933 1.85900 2.25455 1.85041 1.91979 2.16829 2.17451 1.85880 1.76509 1.93534 1.89426 1.97407 1.93672 1.94898 1.81803 1.94733 1.88987 1.99703 1.92951 1.87990 2.02044 2.02154 2.23234 2.00876 1.89283 1.86653 1.89203 1.91993 1.87977 1.83627 2.42251 2.02331 1.80281 1.94927 1.93223 1.95747 1.92977 1.89196 2.01342 2.10317 2.16529 1.83983 2.02187 2.42033 1.80184 1.91598 1.94579 1.93206 1.99059 1.87719 1.94889 1.92248 1.89815 1.90647 1.91238 1.87392 2.07194 2.12385 2.08713 2.07392 2.12351 2.08540 1.75834 1.94762 1.94624 1.96126 1.96054 1.88898 2.13891 2.07164 2.07214 1.86835 1.91116 1.89989 1.95903 1.94849 1.87632 1.94230 1.93237 1.94438 1.87944 1.88193 1.88074 0.43903 2.53710 -1.59919 2.66956 -1.51556 0.63134 -0.29127 2.71906 -2.74189 0.26844 -2.64542 1.53067 -0.57939 -0.41168 -2.51877 1.65436 0.05908 -3.02978 2.99213 -0.09673 -0.09426 -2.17914 1.98919 -3.02640 1.17190 -0.94296 0.01105 3.09780 -0.07152 -2.19932 2.03717 -0.44032 -2.60349 1.61378 -2.51064 1.60937 -0.45654 1.56648 -0.59669 -2.66261 -2.98840 1.17271 -0.85007 -1.01970 3.14141 1.11863 1.17983 -0.94225 -2.96502 1.24791 -1.83616 -0.67675 2.52236 -2.89663 0.30248 0.29291 -2.79298 2.42361 -0.66228 -1.73365 1.46364 -0.01269 3.08811 -3.00442 0.09638 0.01177 -3.08795 3.00342 -0.09630 3.12477 1.00325 -1.04599 -1.03591 3.12576 1.07652 1.01535 -1.10617 3.12777 3.05450 -0.06252 -0.02733 3.13884 0.41176 -1.64884 2.55604 2.51326 0.45266 -1.62564 -1.65599 2.56660 0.48830 -0.26732 1.78201 -2.38150 2.81720 -1.41666 0.70302 0.02728 3.14025 -3.05317 0.05980 -1.04491 1.04473 3.13739 1.08584 -3.10770 -1.01504 3.13415 -1.05939 1.03327 -0.03109 -3.13822 3.08646 -0.02068 0.03114 3.13826 -3.08248 0.02465 0.09869 2.19617 -1.97885 2.17372 -2.01199 0.09617 -1.97440 0.12307 2.23124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000011 0.006318 0.001149 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.192181e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 9 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 18 18 19 19 19 4 6 9 10 16 31 10 18 5 7 10 8 20 21 8 11 13 22 23 14 12 24 25 12 15 26 27 19 28 29 17 30 17 32 18 33 34 35 36 37 38 39 40 1.5262 1.3946 1.5003 1.3992 1.4803 1.0196 1.3212 1.5073 1.6033 1.543 1.5366 1.535 1.1028 1.1076 1.398 1.3971 1.5456 1.1063 1.1079 1.4115 1.5895 1.1019 1.1116 1.5367 1.4114 1.1076 1.104 1.5439 1.1088 1.1053 1.4303 1.0963 1.43 1.0963 1.577 1.1055 1.108 1.0959 1.1043 1.1057 1.1069 1.1062 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 4 4 6 10 10 16 10 1 1 1 5 5 7 4 4 4 8 8 20 1 1 8 4 4 4 13 13 22 5 5 6 1 1 1 12 12 24 2 2 3 6 6 12 9 9 9 11 11 26 7 7 7 19 19 28 8 8 17 11 11 17 2 2 2 18 18 33 14 14 15 3 3 3 16 16 36 13 13 13 38 38 39 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 6 9 9 16 31 31 18 5 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 6 6 6 9 9 9 4 4 9 9 4 4 4 6 6 6 16 16 31 31 10 10 10 31 31 31 18 18 10 10 10 1 1 1 7 7 7 10 10 10 1 1 1 5 5 5 10 10 10 1 1 5 5 7 7 4 4 20 20 21 21 1 1 11 11 1 1 8 8 4 4 4 22 22 22 23 23 23 5 5 6 6 1 1 1 24 24 24 25 25 25 6 6 6 15 15 15 6 6 12 12 7 7 7 28 28 28 29 29 29 8 8 30 30 11 11 32 32 2 2 2 33 33 33 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 4 4 4 4 4 4 6 6 6 6 9 9 9 9 9 9 10 10 10 10 16 16 16 16 16 16 10 10 18 18 18 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 5 7 10 5 7 10 8 11 8 11 12 24 25 12 24 25 3 4 3 4 18 33 34 18 33 34 2 4 16 36 37 8 20 21 8 20 21 8 20 21 13 22 23 13 22 23 13 22 23 2 3 2 3 2 3 6 14 6 14 6 14 5 14 5 14 12 15 12 15 19 28 29 19 28 29 19 28 29 17 30 17 30 11 26 27 11 26 27 11 26 27 9 26 27 9 26 27 17 32 17 32 38 39 40 38 39 40 38 39 40 15 35 15 35 14 35 14 35 3 36 37 3 36 37 3 36 25.1413 145.3399 -91.6439 152.9492 -86.8522 36.1639 -16.6821 155.7827 -157.0945 15.3702 -151.5806 87.6927 -33.206 -23.5855 -144.3121 94.7891 3.2737 -173.6569 171.8399 -5.0907 -5.3031 -124.7707 114.0546 -173.8211 66.7113 -54.4633 0.6983 177.506 -4.0947 -125.9873 116.7382 -25.2139 -149.1639 92.4871 -143.8296 92.2204 -26.1287 89.7741 -34.1759 -152.5249 -171.2011 67.211 -48.6793 -58.4117 180.0003 64.1101 67.61 -53.9779 -169.8682 71.3007 -105.3507 -38.9752 144.3734 -166.1568 17.1919 16.7728 -160.0002 138.8603 -37.9127 -99.3426 83.8844 -0.7267 176.9103 -172.1229 5.5141 0.6879 -176.9014 172.0793 -5.5099 178.9805 57.425 -59.9832 -59.4097 179.0348 61.6266 58.1207 -63.4348 179.1571 174.9789 -3.6251 -1.5585 179.8375 23.5975 -94.4593 146.464 143.9986 25.9417 -93.1349 -94.8685 147.0746 27.998 -15.3282 102.087 -136.4756 161.3851 -81.1998 40.2376 1.5567 179.9154 -174.9223 3.4363 -59.879 59.8467 179.7475 62.2074 -178.0669 -58.1662 179.5644 -60.7099 59.1909 -1.7881 -179.8099 176.8459 -1.1759 1.7903 179.8117 -176.6049 1.4164 5.5932 125.7558 -113.4523 124.4966 -115.3408 5.451 -113.1763 6.9863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.1912999999999 AuxInfo=1/0/N:19,13,17,15,14,12,7,16,18,9,5,11,8,6,10,4,2,3,1/CRV:3.3,4.3,5.3,12.3,13.3,14.3,15.3,18.2/rA:40NNN2CCC3CC3CC3C3CCC3C3CC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s4;s5s6;s1;s2s3s4;s6;s9s11;s7;s8;s11;s2;s14s15;s3s16;s13;s5;s5;s7;s7;s9;s9;s12;s12;s13;s13;s14;s2;s15;s16;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.208969 0.000000 3.245256 2.287126 0.000000 1.465435 2.483990 2.450168 0.000000 2.444305 2.842309 3.718826 1.594809 0.000000 1.403171 3.355044 4.210996 2.252811 2.300255 0.000000 2.448456 3.704418 2.775001 1.524488 2.575950 3.511918 0.000000 2.363230 3.235130 4.516235 2.400111 1.494622 1.368915 3.658638 0.000000 1.458683 3.705991 3.512598 2.685663 3.812377 2.232556 3.524233 3.489051 0.000000 2.434198 1.356558 1.304234 1.506121 2.541755 3.114386 2.475315 3.253270 3.049072 0.000000 2.360367 4.199098 5.125602 3.513495 3.634598 1.370325 4.738026 2.441214 2.376627 4.137648 0.000000 2.428458 4.614208 4.963030 3.821673 4.487825 2.293529 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0.51918 0.26453 0.51581 0.24191 0.51630 0.25082 0.52365 0.26813 0.51863 0.23379 0.52193 0.23026 0.49193 0.17724 0.52153 0.23344 0.52210 0.25204 0.52206 0.25243 0.52025 0.25983 0.51968 0.25299 0.51961 0.25247 0.51647 0.27587 0.51523 0.26372 0.51669 0.27094 -0.9000 2.1077 1.7260 2.8691 -118.7197 -108.9874 -107.1891 -1.2375 5.9278 -0.0128 -7.0876 2.6447 4.4430 -1.2375 5.9278 -0.0128 -63.6026 26.6456 2.7093 3.0067 18.7605 9.7265 -22.7842 3.0434 5.2470 10.5995 -3796.9837 -1536.7789 -1008.7444 45.5664 37.4864 92.2974 2.1366 -5.4527 -2.7937 -930.6766 -789.4562 -435.3685 0.3781 18.8053 25.3795 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.1912999999999 AuxInfo=1/0/N:19,13,17,15,14,12,7,16,18,9,5,11,8,6,10,4,2,3,1/CRV:3.3,4.3,5.3,12.3,13.3,14.3,15.3,18.2/rA:40NNN2CCC3CC3CC3C3CCC3C3CC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s4;s5s6;s1;s2s3s4;s6;s9s11;s7;s8;s11;s2;s14s15;s3s16;s13;s5;s5;s7;s7;s9;s9;s12;s12;s13;s13;s14;s2;s15;s16;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.145320 0.000000 3.429026 2.299229 0.000000 1.526156 2.549832 2.526067 0.000000 2.417460 2.973936 3.771954 1.603256 0.000000 1.394568 3.231899 4.322645 2.341885 2.331707 0.000000 2.527669 3.847020 2.890922 1.542973 2.625274 3.626485 0.000000 2.365111 3.172760 4.571833 2.476169 1.535004 1.397980 3.783958 0.000000 1.500322 3.609999 3.669459 2.733631 3.851408 2.313166 3.520123 3.584374 0.000000 2.486267 1.399176 1.321244 1.536580 2.587408 3.136251 2.548114 3.263742 3.084660 0.000000 2.365218 3.994149 5.218683 3.608094 3.703376 1.397117 4.851976 2.511202 2.450905 4.139158 0.000000 2.423640 4.413418 5.067386 3.875530 4.528618 2.335489 4.854209 3.707723 1.589511 4.290407 1.536694 0.000000 3.931804 4.383252 3.281320 2.606268 3.156877 4.834085 1.545644 4.616634 4.983558 3.182123 6.154870 6.315498 0.000000 3.639229 3.989142 5.764145 3.864481 2.758447 2.381651 5.183016 1.411539 4.647769 4.444158 2.880543 4.357848 5.914222 0.000000 3.638284 4.667557 6.288330 4.669656 4.352885 2.379695 6.005696 2.878300 3.842047 5.120168 1.411371 2.758819 7.177739 2.508308 0.000000 4.379867 1.480332 2.480438 3.815936 4.412801 4.578792 4.886338 4.628547 4.478717 2.359401 5.123248 5.309290 5.267836 5.321864 5.756176 0.000000 4.102957 4.655430 6.508117 4.748159 3.963461 2.710116 6.118729 2.445017 4.725535 5.230670 2.446051 3.965610 7.055388 1.430304 1.429979 5.840935 0.000000 4.521597 2.355569 1.507262 3.767926 4.764087 5.155718 4.371141 5.344829 4.539303 2.269171 5.846809 5.731669 4.618003 6.315831 6.744877 1.577024 6.944810 0.000000 5.075989 5.853280 4.416891 3.961478 4.569809 6.104452 2.556273 5.993540 5.987742 4.576354 7.378708 7.371209 1.543876 7.302046 8.474242 6.629425 8.419419 5.757206 0.000000 3.352128 2.836816 3.778507 2.255430 1.102803 3.229222 3.164225 2.229904 4.682743 2.687468 4.526826 5.406049 3.220972 3.117807 5.021502 4.142512 4.436212 4.560439 4.701304 0.000000 2.919972 4.051286 4.523946 2.216123 1.107627 2.932164 2.640650 2.185709 4.418936 3.477816 4.285130 5.074824 3.029778 3.263572 4.920682 5.465664 4.486391 5.666288 4.218003 1.784815 0.000000 2.813387 4.109998 2.632985 2.164484 3.568185 4.121249 1.106288 4.557561 3.335640 2.726133 5.163812 4.837530 2.166292 5.967116 6.440887 4.906791 6.756206 4.127025 2.775552 4.091381 3.707877 0.000000 2.639768 4.671561 3.949166 2.145753 2.855992 3.647612 1.107870 3.851360 3.705119 3.473073 4.829429 4.848581 2.188219 5.205512 5.964064 5.831987 6.093325 5.424252 2.790756 3.609226 2.498623 1.787880 0.000000 2.164878 4.487367 4.027867 3.255112 4.529560 3.213942 3.572464 4.460365 1.101931 3.716683 3.362287 2.249887 5.076247 5.593760 4.764697 5.257403 5.693274 5.028770 5.825225 5.401993 4.917679 3.138384 3.628151 0.000000 2.160056 3.054224 3.065116 2.930269 4.154754 2.881121 3.813151 3.979449 1.111621 2.687718 3.003919 2.236947 5.117291 4.998093 4.262478 3.623346 5.094676 3.663175 6.194218 4.779175 4.906704 3.503465 4.280018 1.795438 0.000000 2.964366 5.416687 5.875556 4.487972 5.108307 2.959611 5.233024 4.312353 2.223688 5.139176 2.188861 1.107633 6.750052 4.936750 3.251921 6.362565 4.485541 6.674450 7.650235 6.087651 5.453745 5.193718 5.008430 2.424592 3.088041 0.000000 3.340366 4.713741 5.434227 4.675481 5.385156 3.218585 5.705070 4.514436 2.243032 4.784750 2.227793 1.103959 7.134731 5.013846 3.119666 5.350321 4.433061 5.848200 8.213374 6.159846 6.041156 5.574565 5.817179 2.831522 2.436541 1.784097 0.000000 4.205849 4.547253 3.963943 2.852481 2.787414 4.828828 2.190741 4.310735 5.467941 3.572003 6.214223 6.628330 1.108808 5.475449 7.069919 5.571301 6.737670 5.182666 2.177326 2.685763 2.464013 3.091121 2.553245 5.701444 5.673714 7.066386 7.501477 0.000000 4.284484 3.967672 2.654526 2.848591 3.509633 5.168766 2.170034 4.937604 5.185998 2.845351 6.445458 6.580844 1.105277 6.192770 7.448924 4.598910 7.323794 3.811438 2.179133 3.320487 3.680486 2.493385 3.091361 5.359752 5.079545 7.155465 7.275927 1.783991 0.000000 4.551943 4.501042 6.329137 4.503936 3.143895 3.398501 5.737742 2.195489 5.659664 5.026020 3.975753 5.450229 6.224442 1.096336 3.488511 5.778240 2.189996 6.817047 7.611480 3.192725 3.525000 6.618827 5.778677 6.594055 5.956425 6.022674 6.090739 5.617758 6.476089 0.000000 3.120228 1.019626 3.251846 2.796858 2.769003 2.759386 4.271296 2.531625 3.697454 2.145789 3.424298 4.155645 4.895281 3.098069 3.860276 2.224045 3.710173 3.350993 6.408450 2.692695 3.874023 4.688253 4.922188 4.702002 3.325024 5.161687 4.478621 4.881188 4.641495 3.619204 0.000000 4.551396 5.520581 7.145515 5.680224 5.445069 3.396627 6.998326 3.973345 4.484915 6.043259 2.195125 3.142636 8.220981 3.487717 1.096312 6.461050 2.188567 7.497686 9.496582 6.098803 6.006186 7.352985 6.941233 5.340914 4.858229 3.498607 3.200671 8.150627 8.473935 4.371482 4.724876 0.000000 5.266418 2.149066 3.277657 4.552090 4.868569 5.320805 5.604541 5.121908 5.511879 3.150392 5.903272 6.264988 5.748368 5.640835 6.357405 1.105531 6.236348 2.244292 7.127795 4.363693 5.911669 5.735655 6.566475 6.322560 4.702598 7.330731 6.305893 5.914349 4.992146 5.907049 2.676399 7.059911 0.000000 4.654452 2.149850 3.200334 4.435005 5.091170 4.758851 5.583600 5.021998 4.437398 3.080769 4.999726 5.052807 6.165643 5.591181 5.570559 1.108033 5.842116 2.245444 7.502826 4.966314 6.168245 5.503213 6.460144 5.241255 3.474805 6.137147 4.871097 6.514361 5.562745 6.150175 2.615750 6.114876 1.793411 0.000000 5.198774 5.517897 7.493923 5.799032 4.902966 3.805950 7.171610 3.431923 5.777381 6.217999 3.432718 4.904201 8.039780 2.179917 2.179883 6.610478 1.095871 7.826056 9.415323 5.254846 5.380132 7.836787 7.135174 6.746448 6.107340 5.372551 5.253210 7.648386 8.290226 2.497894 4.525313 2.496271 6.888356 6.560821 0.000000 4.965179 3.170784 2.145336 4.461801 5.627357 5.685378 4.976297 6.090919 4.648512 3.050616 6.192389 5.825858 5.371179 7.065306 7.152303 2.241455 7.537912 1.104311 6.366747 5.549808 6.516005 4.513580 5.988353 5.008969 3.653440 6.740259 5.783366 6.059419 4.605693 7.661809 4.105328 7.799630 2.969879 2.418815 8.425948 0.000000 5.396087 3.077799 2.138218 4.421001 5.272509 6.024821 4.836055 6.032784 5.560640 2.985025 6.821031 6.789370 4.729846 6.978537 7.668917 2.235235 7.732661 1.105722 5.772827 4.875548 6.110147 4.642710 5.934648 6.007010 4.736279 7.719341 6.943139 5.251825 3.754863 7.346298 4.052009 8.459647 2.407874 3.030726 8.577299 1.782391 0.000000 5.175874 6.456171 5.200441 4.269473 4.735418 6.157691 2.823477 6.070285 6.143845 5.181173 7.406998 7.413709 2.202153 7.349874 8.485672 7.382601 8.437002 6.618284 1.106914 5.033251 4.156711 3.149271 2.603000 5.905952 6.535328 7.545429 8.337954 2.548175 3.108101 7.668942 6.891494 9.496751 7.930266 8.208122 9.422156 7.213523 6.738734 0.000000 5.248861 6.058418 4.284515 4.269933 5.192598 6.434118 2.814223 6.532217 5.906004 4.708234 7.610306 7.383112 2.194404 7.899449 8.810322 6.673967 8.915183 5.604267 1.106175 5.392710 4.975607 2.577239 3.144487 5.592404 6.035584 7.643592 8.146934 3.102196 2.532983 8.316234 6.721173 9.782981 7.259859 7.472389 9.952508 6.041341 5.640755 1.786821 0.000000 6.034880 6.445697 5.037039 4.797128 5.219956 6.981030 3.524278 6.714728 6.993832 5.261699 8.298220 8.376644 2.202692 7.954908 9.328311 7.129664 9.157798 6.233103 1.105612 5.149680 4.852870 3.789370 3.811314 6.885062 7.130524 8.700574 9.205248 2.523282 2.533316 8.139697 7.020694 10.375127 7.488421 8.080131 10.111514 6.897242 6.059163 1.788025 1.786630 0.000000 0.5516735 0.2986622 0.2615192 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= 228 228 228 228 228 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12246 NPrTT= 61887 LenC2= 11328 LenP2D= 36935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.67D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 228 228 228 228 228 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -785.090343344396 -785.176522693165 -0.086179348769 -785.344923282945 -0.168400589780 -784.533990355963 0.810932926982 -785.325843982370 -0.791853626407 -785.433805948544 -0.107961966174 -785.433937004822 -0.000131056278 -785.434119448878 -0.000182444055 -785.434140532631 -0.000021083753 -785.434166055853 -0.000025523222 -785.434165930558 0.000000125295 -785.434166459464 -0.000000528906 -785.434166623457 -0.000000163993 -785.434166655457 -0.000000031999 -785.434166658741 -0.000000003285 -785.434166658807 -0.000000000065 -785.434166658844 -0.000000000037 -785.434166658841 0.000000000003 -785.434166659 18 7.829456542599e+02 -4.837357621019e+03 1.763368662671e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777808. IVT= 183350 IEndB= 183350 NGot= 4160749568 MDV= 3795296313 LenX= 3795296313 LenY= 3795242048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.54074319e-01 8.29239554e-01 6.79070402e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.042683235 -0.012843962 0.015036034 -0.016855920 0.003044617 0.015520570 0.007966896 0.015841714 -0.000744256 0.030402528 -0.011071514 0.003116121 -0.001818649 -0.004286068 -0.007513506 0.002299355 -0.008199459 -0.007571197 0.007203570 -0.001470932 0.003920457 0.010193776 -0.003693281 0.008039346 0.007794892 0.012678950 -0.026234558 -0.005506689 -0.035112671 -0.012777067 -0.003803485 0.003165335 -0.012089001 0.010991637 0.001190438 -0.005353210 0.007230276 -0.007079300 -0.000694471 -0.018566945 0.002197825 0.010805217 -0.015970629 0.000062057 0.014119611 0.004069737 0.021007920 0.007492521 -0.009319994 -0.000822946 0.006083810 0.015316999 0.009085616 -0.010508974 0.004823215 -0.003300766 0.000895136 0.007096223 -0.000385144 0.002979536 0.007655565 -0.005987563 -0.000269405 0.002000549 0.005927656 -0.001814261 -0.005865518 -0.004685480 0.000815576 0.003394212 0.000477985 -0.005008201 0.004451499 0.009259246 0.001435672 -0.002426424 -0.001935891 -0.008290310 -0.002531829 0.004491285 -0.005688374 -0.005083687 -0.002851558 0.007057354 -0.001348432 0.008188297 -0.000944572 -0.000971866 -0.001923107 0.008089952 -0.004599890 -0.004825529 -0.000458072 -0.007283063 0.003286988 -0.001462571 0.001971866 0.004233580 0.008136077 -0.003968651 0.008531222 0.001424069 -0.004608212 -0.000062893 0.003173991 0.002819508 0.004498352 -0.004966895 0.007053416 0.001037493 -0.000266496 -0.001547345 -0.007329835 -0.002941307 0.003132290 0.002223052 -0.006015913 0.006892455 -0.002561730 0.003471568 0.042683235 0.009454160 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -785.461741889065 -785.461776955501 -0.000035066436 -785.461777233238 -0.000000277737 -785.461777394916 -0.000000161678 -785.461777525194 -0.000000130278 -785.461777531773 -0.000000006579 -785.461777532243 -0.000000000470 -785.461777532378 -0.000000000135 -785.461777532356 0.000000000021 -785.461777532 9 7.814159116614e+02 -4.784203162510e+03 1.737733410091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777808. IVT= 183350 IEndB= 183350 NGot= 4160749568 MDV= 3795296313 LenX= 3795296313 LenY= 3795242048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.008433 -14.006717 -13.966555 -9.956943 -9.956105 -9.934590 -9.931231 -9.918056 -9.916379 -9.910661 -9.909307 -9.903795 -9.903389 -9.903190 -9.902737 -9.894150 -9.880498 -9.877793 -9.871490 -0.898870 -0.877920 -0.772661 -0.760711 -0.751041 -0.703591 -0.680264 -0.666027 -0.653069 -0.647684 -0.604125 -0.567051 -0.558285 -0.550243 -0.532514 -0.521010 -0.508422 -0.501522 -0.466106 -0.435938 -0.429444 -0.418457 -0.414731 -0.409084 -0.398128 -0.390089 -0.376676 -0.372417 -0.364246 -0.358442 -0.350897 -0.346774 -0.339394 -0.336074 -0.333827 -0.329179 -0.317635 -0.312114 -0.310148 -0.301703 -0.286380 -0.285045 -0.283515 -0.274164 -0.267978 -0.245973 -0.213836 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2.039269 2.103405 2.862782 2.336964 2.322398 2.360610 2.388778 2.407171 2.627747 2.995085 2.896384 3.008991 2.956734 3.026102 3.065367 2.863551 2.955753 3.020257 2.932823 2.874235 2.893314 2.831816 2.752463 2.749731 2.696360 2.683756 2.680036 2.773302 2.677098 2.699035 2.784449 2.656526 2.591753 2.970666 2.742869 2.732342 2.666045 2.835769 2.820994 2.755087 2.935166 2.843006 2.889508 2.779612 3.301346 3.286009 2.958752 3.110980 3.110194 4.265405 4.318573 57.407987 57.411651 57.412693 57.408978 57.409246 57.408065 57.409962 57.380868 57.401075 57.390829 57.398684 57.386477 57.392671 57.381996 57.395307 57.390532 80.070980 80.069604 80.069538 7.814159116614D+02 PT4242.500S 2017-05-31T03:24:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.218020 -0.420532 -0.109838 0.358554 -0.698909 0.038692 -0.476451 0.320258 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225 226 227 228 229 230 231 232 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.00843 -14.00672 -13.96656 -9.95694 -9.95610 -9.93459 -9.93123 -9.91806 -9.91638 -9.91066 -9.90931 -9.90380 -9.90339 -9.90319 -9.90274 -9.89415 -9.88050 -9.87779 -9.87149 -0.89887 -0.87792 -0.77266 -0.76071 -0.75104 -0.70359 -0.68026 -0.66603 -0.65307 -0.64768 -0.60412 -0.56705 -0.55828 -0.55024 -0.53251 -0.52101 -0.50842 -0.50152 -0.46611 -0.43594 -0.42944 -0.41846 -0.41473 -0.40908 -0.39813 -0.39009 -0.37668 -0.37242 -0.36425 -0.35844 -0.35090 -0.34677 -0.33939 -0.33607 -0.33383 -0.32918 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5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|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 1.15933 0.83077 0.82041 0.83390 0.92458 1.13605 0.96974 0.10834 0.35182 0.12110 1.15913 0.83114 0.81686 0.74081 1.02554 0.95192 1.13474 0.27234 0.12968 0.39387 1.15986 0.83019 0.88442 0.79443 1.00445 0.90277 0.97737 0.21670 0.04127 0.30988 1.17448 0.81374 0.73226 0.57602 0.84335 0.86981 0.80908 -0.10127 -0.01075 -0.04122 1.17428 0.81407 0.71921 0.69713 0.85281 0.92067 0.88954 0.12811 0.23416 0.21361 1.17434 0.81366 0.76330 0.34728 0.87743 0.82518 0.90663 0.04381 0.17739 -0.00422 1.17429 0.81412 0.72429 0.66508 0.87576 0.89596 0.89327 0.06620 0.16913 0.17316 1.17429 0.81394 0.74477 0.38785 0.89277 0.81942 0.90667 -0.10539 0.19830 -0.12198 1.17438 0.81418 0.73453 0.65759 0.87385 0.87270 0.86361 0.09921 0.16880 0.13398 1.17450 0.81388 0.77620 0.33050 0.84655 0.89061 0.78760 0.08281 -0.03365 0.15893 1.17431 0.81395 0.74728 0.40238 0.91402 0.82227 0.87569 -0.09290 0.13740 -0.05538 1.17429 0.81416 0.72250 0.66833 0.83869 0.93339 0.88741 0.11210 0.23926 0.15844 1.17428 0.81426 0.72261 0.62254 0.86764 0.91298 0.87976 0.07959 0.15819 0.14730 1.17439 0.81408 0.74651 0.58873 0.89139 0.78975 0.92570 0.07233 0.24270 0.21622 1.17439 0.81408 0.74720 0.59048 0.91239 0.80006 0.89354 0.17201 0.23262 0.09913 1.17435 0.81425 0.73283 0.62004 0.86825 0.81235 0.94008 0.13127 0.09007 0.20266 1.17439 0.81421 0.74991 0.51759 0.90339 0.80723 0.89435 0.10811 0.21563 0.04293 1.17437 0.81418 0.73552 0.65363 0.89521 0.82523 0.90467 0.15915 0.12704 0.20531 1.17426 0.81436 0.72433 0.69178 0.89422 0.89878 0.90628 0.18646 0.20387 0.21239 0.51175 0.23934 0.50975 0.24572 0.51100 0.26694 0.51173 0.28630 0.51704 0.25252 0.51266 0.26627 0.51073 0.25242 0.51204 0.25868 0.51753 0.28078 0.51226 0.24458 0.51627 0.24368 0.48731 0.18848 0.51626 0.24875 0.51603 0.25964 0.51591 0.26594 0.51600 0.26825 0.51492 0.25828 0.51446 0.25864 0.51123 0.28230 0.51070 0.27161 0.51148 0.27447 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 N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.256062 -0.456039 -0.121326 0.334494 -0.643569 0.075209 -0.451258 0.289355 -0.392829 0.172060 0.260990 -0.548570 -0.379151 -0.461804 -0.435897 -0.386156 -0.227735 -0.494322 -0.706727 0.248908 0.244528 0.222065 0.201972 0.230444 0.221065 0.236853 0.229286 0.201685 0.243159 0.240046 0.324204 0.234988 0.224331 0.218151 0.215743 0.226801 0.226903 0.206472 0.217689 0.214049 0.00000 -3.95373930e-01 7.94862773e-01 3.07083172e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0049 2.0203 0.7805 2.3877 -119.3750 -108.0984 -107.2279 -2.6173 4.1154 -0.6751 -7.8079 3.4687 4.3393 -2.6173 4.1154 -0.6751 -66.1980 28.4981 -12.5556 6.4853 16.3598 5.9984 -22.6663 2.2978 1.7450 8.6558 -3838.4278 -1692.5197 -1020.5575 87.7153 63.4752 174.9244 -18.0112 33.6604 -33.4777 -951.1224 -788.9860 -465.0899 -7.9386 37.6928 52.3105 0 -785.4617775 9.859E-9 2.722E-5 -5.8050105,2.5788789,3.2261316,-1.9458675,3.0596759,-0.5019176 C01 [X(C16H21N3)] -0.3953739 0.7948628 0.3070832 @ 0.000041678 -0.000002131 -0.000052436 0.000029921 -0.000011330 0.000120744 -0.000008116 -0.000001801 0.000035508 -0.000059054 0.000019408 -0.000002339 0.000045559 -0.000032613 0.000042906 -0.000034183 -0.000013981 0.000041587 -0.000001826 0.000006131 0.000003415 -0.000046282 0.000060079 -0.000014235 0.000050635 -0.000057017 0.000046920 0.000060721 0.000004209 -0.000095734 0.000035579 -0.000021683 0.000027738 -0.000065806 0.000004403 -0.000029237 0.000026077 -0.000000187 0.000018221 0.000026825 -0.000019311 -0.000001014 -0.000010598 0.000012059 -0.000001784 -0.000042895 0.000006107 -0.000034466 -0.000013234 0.000025645 0.000001258 -0.000008469 -0.000026817 -0.000029679 -0.000019095 -0.000001341 -0.000001323 -0.000015712 0.000028379 -0.000013796 -0.000000619 0.000005561 0.000007974 0.000002231 -0.000012030 -0.000002778 -0.000005153 -0.000013162 0.000008884 -0.000001499 -0.000004034 -0.000010239 -0.000005732 0.000014177 -0.000002861 0.000006161 -0.000005891 0.000002121 0.000012167 -0.000002704 0.000001291 -0.000005224 -0.000005491 0.000007785 -0.000004998 -0.000002197 -0.000003563 0.000003075 0.000016667 0.000009203 -0.000037433 0.000025410 -0.000071199 -0.000000291 0.000001050 -0.000008271 0.000023936 0.000000236 -0.000006858 0.000001422 0.000011263 0.000011368 0.000002472 0.000008490 0.000005475 0.000012113 0.000001185 -0.000022710 0.000003081 0.000006039 -0.000016906 -0.000003214 -0.000011267 0.000011337 0.000001932 -0.000007832 0.000002958 0.000003847 -0.000003681 0.000014733 234.1912999999999 AuxInfo=1/0/N:19,13,17,15,14,12,7,16,18,9,5,11,8,6,10,4,2,3,1/CRV:3.3,4.3,5.3,12.3,13.3,14.3,15.3,18.2/rA:40NNN2CCC3CC3CC3C3CCC3C3CC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s4;s5s6;s1;s2s3s4;s6;s9s11;s7;s8;s11;s2;s14s15;s3s16;s13;s5;s5;s7;s7;s9;s9;s12;s12;s13;s13;s14;s2;s15;s16;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000065945 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H21N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 234.1912999999999 0 1 AuxInfo=1/0/N:19,13,17,15,14,12,7,16,18,9,5,11,8,6,10,4,2,3,1/CRV:3.3,4.3,5.3,12.3,13.3,14.3,15.3,18.2/rA:40NNN2CCC3CC3CC3C3CCC3C3CC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s4;s5s6;s1;s2s3s4;s6;s9s11;s7;s8;s11;s2;s14s15;s3s16;s13;s5;s5;s7;s7;s9;s9;s12;s12;s13;s13;s14;s2;s15;s16;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25701.inp" -scrdir="/scratch/" chk=000065945-Freq.chk nprocshared=8 mem=31GB #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 000065945 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000178 0.000057 0.016811 0.006384 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.297732e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1479.5920890800 232 540 232 69 69 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 40 40 40 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 0 234.1912999999999 AuxInfo=1/0/N:19,13,17,15,14,12,7,16,18,9,5,11,8,6,10,4,2,3,1/CRV:3.3,4.3,5.3,12.3,13.3,14.3,15.3,18.2/rA:40NNN2CCC3CC3CC3C3CCC3C3CC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s4;s5s6;s1;s2s3s4;s6;s9s11;s7;s8;s11;s2;s14s15;s3s16;s13;s5;s5;s7;s7;s9;s9;s12;s12;s13;s13;s14;s2;s15;s16;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.145320 0.000000 3.429025 2.299229 0.000000 1.526155 2.549832 2.526067 0.000000 2.417460 2.973936 3.771954 1.603256 0.000000 1.394569 3.231899 4.322644 2.341885 2.331707 0.000000 2.527669 3.847021 2.890922 1.542974 2.625274 3.626485 0.000000 2.365111 3.172761 4.571833 2.476169 1.535004 1.397980 3.783958 0.000000 1.500322 3.609999 3.669459 2.733631 3.851408 2.313167 3.520123 3.584374 0.000000 2.486267 1.399176 1.321244 1.536579 2.587407 3.136250 2.548114 3.263742 3.084660 0.000000 2.365218 3.994149 5.218683 3.608093 3.703376 1.397117 4.851976 2.511202 2.450906 4.139158 0.000000 2.423640 4.413419 5.067386 3.875530 4.528618 2.335489 4.854210 3.707723 1.589511 4.290406 1.536694 0.000000 3.931803 4.383251 3.281320 2.606268 3.156876 4.834085 1.545644 4.616633 4.983558 3.182123 6.154870 6.315498 0.000000 3.639229 3.989142 5.764145 3.864481 2.758447 2.381651 5.183016 1.411539 4.647769 4.444158 2.880543 4.357847 5.914221 0.000000 3.638284 4.667558 6.288329 4.669655 4.352885 2.379695 6.005696 2.878301 3.842047 5.120167 1.411370 2.758819 7.177738 2.508308 0.000000 4.379866 1.480332 2.480438 3.815936 4.412801 4.578792 4.886339 4.628547 4.478717 2.359401 5.123248 5.309290 5.267836 5.321863 5.756175 0.000000 4.102956 4.655430 6.508116 4.748159 3.963460 2.710115 6.118729 2.445017 4.725534 5.230669 2.446050 3.965609 7.055388 1.430304 1.429978 5.840935 0.000000 4.521596 2.355568 1.507262 3.767925 4.764087 5.155717 4.371142 5.344828 4.539303 2.269172 5.846809 5.731669 4.618003 6.315831 6.744876 1.577023 6.944809 0.000000 5.075989 5.853281 4.416891 3.961478 4.569809 6.104452 2.556273 5.993541 5.987743 4.576355 7.378708 7.371210 1.543877 7.302046 8.474242 6.629426 8.419419 5.757206 0.000000 3.352128 2.836816 3.778507 2.255431 1.102802 3.229222 3.164225 2.229903 4.682744 2.687468 4.526826 5.406049 3.220972 3.117806 5.021501 4.142512 4.436211 4.560439 4.701304 0.000000 2.919972 4.051286 4.523946 2.216123 1.107627 2.932164 2.640650 2.185708 4.418936 3.477816 4.285130 5.074824 3.029778 3.263572 4.920681 5.465664 4.486391 5.666287 4.218003 1.784814 0.000000 2.813387 4.109998 2.632985 2.164484 3.568186 4.121250 1.106288 4.557562 3.335641 2.726133 5.163812 4.837530 2.166293 5.967117 6.440887 4.906791 6.756206 4.127025 2.775552 4.091381 3.707877 0.000000 2.639768 4.671562 3.949166 2.145754 2.855992 3.647612 1.107870 3.851360 3.705119 3.473072 4.829429 4.848581 2.188219 5.205512 5.964063 5.831987 6.093325 5.424253 2.790756 3.609226 2.498623 1.787881 0.000000 2.164878 4.487368 4.027867 3.255112 4.529561 3.213942 3.572465 4.460366 1.101931 3.716683 3.362288 2.249888 5.076248 5.593760 4.764697 5.257404 5.693274 5.028771 5.825226 5.401993 4.917680 3.138385 3.628151 0.000000 2.160056 3.054225 3.065116 2.930269 4.154754 2.881121 3.813152 3.979449 1.111621 2.687717 3.003919 2.236947 5.117291 4.998093 4.262478 3.623346 5.094675 3.663175 6.194219 4.779174 4.906704 3.503465 4.280018 1.795439 0.000000 2.964366 5.416688 5.875556 4.487971 5.108307 2.959611 5.233024 4.312354 2.223687 5.139175 2.188861 1.107633 6.750051 4.936750 3.251921 6.362564 4.485540 6.674450 7.650235 6.087651 5.453745 5.193717 5.008429 2.424592 3.088041 0.000000 3.340367 4.713742 5.434228 4.675481 5.385156 3.218585 5.705071 4.514436 2.243032 4.784751 2.227794 1.103959 7.134731 5.013847 3.119666 5.350321 4.433061 5.848200 8.213375 6.159847 6.041156 5.574565 5.817179 2.831522 2.436541 1.784097 0.000000 4.205849 4.547253 3.963943 2.852482 2.787414 4.828828 2.190741 4.310735 5.467942 3.572003 6.214223 6.628331 1.108807 5.475449 7.069919 5.571301 6.737670 5.182665 2.177327 2.685764 2.464013 3.091121 2.553245 5.701444 5.673714 7.066386 7.501477 0.000000 4.284484 3.967671 2.654526 2.848591 3.509633 5.168766 2.170034 4.937604 5.185998 2.845351 6.445458 6.580844 1.105277 6.192770 7.448923 4.598910 7.323793 3.811438 2.179134 3.320487 3.680486 2.493385 3.091361 5.359752 5.079545 7.155465 7.275928 1.783991 0.000000 4.551943 4.501042 6.329136 4.503936 3.143895 3.398501 5.737742 2.195489 5.659664 5.026020 3.975753 5.450229 6.224441 1.096336 3.488512 5.778240 2.189997 6.817046 7.611480 3.192725 3.525000 6.618827 5.778676 6.594056 5.956425 6.022674 6.090740 5.617758 6.476089 0.000000 3.120227 1.019626 3.251845 2.796858 2.769003 2.759385 4.271297 2.531625 3.697454 2.145789 3.424299 4.155645 4.895281 3.098069 3.860276 2.224044 3.710172 3.350992 6.408450 2.692695 3.874023 4.688253 4.922188 4.702002 3.325024 5.161687 4.478621 4.881188 4.641495 3.619204 0.000000 4.551396 5.520581 7.145515 5.680223 5.445069 3.396627 6.998327 3.973345 4.484915 6.043259 2.195125 3.142636 8.220980 3.487717 1.096311 6.461050 2.188566 7.497686 9.496583 6.098803 6.006186 7.352985 6.941233 5.340914 4.858229 3.498607 3.200671 8.150627 8.473935 4.371482 4.724876 0.000000 5.266418 2.149066 3.277657 4.552090 4.868569 5.320804 5.604541 5.121908 5.511880 3.150393 5.903272 6.264989 5.748367 5.640835 6.357405 1.105532 6.236348 2.244292 7.127795 4.363693 5.911668 5.735655 6.566475 6.322561 4.702598 7.330732 6.305894 5.914349 4.992146 5.907048 2.676399 7.059912 0.000000 4.654451 2.149850 3.200333 4.435005 5.091169 4.758851 5.583601 5.021997 4.437398 3.080769 4.999726 5.052807 6.165643 5.591181 5.570559 1.108033 5.842115 2.245444 7.502826 4.966314 6.168245 5.503213 6.460144 5.241255 3.474805 6.137147 4.871097 6.514361 5.562745 6.150175 2.615749 6.114876 1.793411 0.000000 5.198774 5.517897 7.493922 5.799031 4.902966 3.805949 7.171610 3.431923 5.777381 6.217998 3.432717 4.904200 8.039779 2.179917 2.179882 6.610478 1.095871 7.826056 9.415323 5.254845 5.380132 7.836787 7.135174 6.746448 6.107340 5.372551 5.253209 7.648386 8.290225 2.497895 4.525313 2.496270 6.888356 6.560820 0.000000 4.965179 3.170784 2.145336 4.461801 5.627357 5.685378 4.976298 6.090919 4.648513 3.050617 6.192389 5.825859 5.371179 7.065306 7.152303 2.241455 7.537912 1.104311 6.366747 5.549808 6.516005 4.513580 5.988353 5.008970 3.653441 6.740259 5.783367 6.059419 4.605693 7.661809 4.105328 7.799631 2.969879 2.418815 8.425948 0.000000 5.396086 3.077799 2.138219 4.421001 5.272509 6.024821 4.836055 6.032784 5.560641 2.985026 6.821032 6.789370 4.729846 6.978537 7.668917 2.235235 7.732661 1.105722 5.772828 4.875549 6.110147 4.642710 5.934649 6.007011 4.736279 7.719341 6.943140 5.251825 3.754863 7.346298 4.052009 8.459647 2.407874 3.030725 8.577299 1.782391 0.000000 5.175875 6.456171 5.200441 4.269473 4.735418 6.157691 2.823477 6.070285 6.143846 5.181173 7.406998 7.413709 2.202153 7.349874 8.485672 7.382600 8.437002 6.618284 1.106914 5.033252 4.156712 3.149271 2.603001 5.905953 6.535328 7.545429 8.337955 2.548175 3.108101 7.668942 6.891494 9.496751 7.930266 8.208122 9.422156 7.213522 6.738734 0.000000 5.248862 6.058419 4.284515 4.269933 5.192599 6.434119 2.814223 6.532217 5.906005 4.708234 7.610306 7.383113 2.194405 7.899449 8.810323 6.673967 8.915183 5.604268 1.106175 5.392710 4.975607 2.577240 3.144488 5.592404 6.035585 7.643592 8.146935 3.102196 2.532984 8.316234 6.721174 9.782982 7.259859 7.472390 9.952508 6.041342 5.640756 1.786820 0.000000 6.034879 6.445697 5.037040 4.797128 5.219956 6.981030 3.524277 6.714728 6.993833 5.261700 8.298219 8.376644 2.202692 7.954908 9.328311 7.129665 9.157797 6.233103 1.105612 5.149680 4.852869 3.789370 3.811314 6.885063 7.130524 8.700573 9.205249 2.523282 2.533316 8.139697 7.020694 10.375127 7.488421 8.080131 10.111514 6.897242 6.059164 1.788024 1.786630 0.000000 C16H21N3 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 0 234.1912999999999 AuxInfo=1/0/N:19,13,17,15,14,12,7,16,18,9,5,11,8,6,10,4,2,3,1/CRV:3.3,4.3,5.3,12.3,13.3,14.3,15.3,18.2/rA:40NNN2CCC3CC3CC3C3CCC3C3CC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s4;s5s6;s1;s2s3s4;s6;s9s11;s7;s8;s11;s2;s14s15;s3s16;s13;s5;s5;s7;s7;s9;s9;s12;s12;s13;s13;s14;s2;s15;s16;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5516735 0.2986622 0.2615192 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= 12246 NPrTT= 61887 LenC2= 11328 LenP2D= 36935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.67D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 227 228 228 228 228 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -785.152120709530 -785.218135843542 -0.066015134013 -785.363662752134 -0.145526908591 -784.749534103299 0.614128648834 -785.391819548897 -0.642285445598 -785.460116227001 -0.068296678104 -785.461218013574 -0.001101786573 -785.461579962906 -0.000361949332 -785.461610322445 -0.000030359539 -785.461613324163 -0.000003001719 -785.461648016370 -0.000034692207 -785.461648530915 -0.000000514545 -785.461648370731 0.000000160184 -785.461648652261 -0.000000281530 -785.461648659997 -0.000000007736 -785.461648660513 -0.000000000516 -785.461648660731 -0.000000000218 -785.461648660766 -0.000000000035 -785.461648660751 0.000000000015 -785.461648661 19 7.814164594463e+02 -4.784203843282e+03 1.737733646095e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371778196. IVT= 183738 IEndB= 183738 NGot= 4160749568 MDV= 3795295925 LenX= 3795295925 LenY= 3795241660 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= 27028 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 4160748932 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606151. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 4.08D+02 1.20D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.46D+02 2.65D+00. 120 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 3.79D-01 4.36D-02. 120 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 1.16D-04 8.53D-04. 65 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 1.44D-08 1.32D-05. 4 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.50D-12 1.03D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 6.55D-16 1.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 551 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.836 0.396 155.255 -12.381 8.997 173.420 407.554 6.325 247.308 -44.883 26.712 348.280 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2775.800S 2017-05-31T03:30:13.000+02:00 -14.00843 -14.00669 -13.96655 -9.95693 -9.95610 -9.93459 -9.93122 -9.91805 -9.91637 -9.91065 -9.90931 -9.90379 -9.90339 -9.90320 -9.90274 -9.89415 -9.88049 -9.87778 -9.87148 -0.89886 -0.87791 -0.77266 -0.76071 -0.75104 -0.70359 -0.68026 -0.66603 -0.65307 -0.64768 -0.60412 -0.56705 -0.55829 -0.55024 -0.53251 -0.52101 -0.50842 -0.50152 -0.46610 -0.43593 -0.42944 -0.41845 -0.41473 -0.40908 -0.39813 -0.39009 -0.37668 -0.37242 -0.36424 -0.35844 -0.35090 -0.34677 -0.33939 -0.33608 -0.33382 -0.32918 -0.31763 -0.31211 -0.31015 -0.30170 -0.28638 -0.28504 -0.28352 -0.27416 -0.26798 -0.24597 -0.21384 -0.20455 -0.17325 -0.15572 -0.03469 -0.02269 -0.00069 0.06079 0.07028 0.08609 0.09173 0.09467 0.09618 0.09886 0.10437 0.10893 0.11077 0.11908 0.12649 0.13030 0.13347 0.14162 0.15043 0.15149 0.15735 0.15965 0.16162 0.16935 0.17039 0.17749 0.18344 0.18478 0.19093 0.19953 0.20942 0.21210 0.21887 0.22068 0.22626 0.23235 0.24258 0.24446 0.24916 0.25301 0.25804 0.25904 0.26210 0.27132 0.27606 0.27978 0.28789 0.29586 0.29756 0.30835 0.30855 0.31875 0.32326 0.33248 0.34055 0.34422 0.34956 0.35162 0.36181 0.36744 0.37064 0.38272 0.38492 0.39007 0.39522 0.40256 0.41110 0.41630 0.42772 0.42951 0.43929 0.44959 0.45939 0.46292 0.47016 0.49441 0.49689 0.50863 0.51594 0.53004 0.53626 0.53963 0.55289 0.56933 0.57459 0.59758 0.61156 0.62598 0.63067 0.64359 0.64834 0.65977 0.66273 0.67813 0.71121 0.71542 0.73609 0.75790 0.76650 0.79459 0.81931 0.86456 0.88740 0.89995 0.91271 0.92134 0.92573 0.94529 0.95693 0.96519 0.97064 0.98133 1.00636 1.01661 1.03371 1.05768 1.06461 1.07203 1.07492 1.08680 1.09576 1.10164 1.13171 1.13694 1.15103 1.15926 1.16720 1.17611 1.17821 1.18455 1.19837 1.21940 1.26010 1.26501 1.28371 1.31536 1.37107 1.39740 1.42406 1.44150 1.49790 1.51404 1.62016 1.66424 22.35409 22.49059 22.53481 22.55677 22.56872 22.58562 22.59810 22.61903 22.64312 22.64880 22.67258 22.67958 22.69227 22.71447 22.72582 22.81859 31.50638 31.61718 31.63553 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 N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.255801 -0.456177 -0.121507 0.334278 -0.643645 0.075198 -0.451123 0.289353 -0.392920 0.172461 0.260876 -0.548479 -0.379166 -0.461813 -0.435782 -0.386322 -0.227753 -0.494126 -0.706629 0.248923 0.244539 0.222039 0.201931 0.230461 0.221062 0.236830 0.229268 0.201668 0.243110 0.240046 0.324217 0.234973 0.224356 0.218168 0.215744 0.226764 0.226850 0.206435 0.217651 0.214041 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 N N N C C C C C C C C C C C C C C C C -0.255801 -0.131960 -0.121507 0.334278 -0.150183 0.075198 -0.027153 0.289353 0.058603 0.172461 0.260876 -0.082381 0.065611 -0.221767 -0.200809 0.056202 -0.012009 -0.040512 -0.068503 0.00000 5.00629182e-01 7.57935254e-01 -2.39420286e-01 2.29835623e+02 3.96225101e-01 1.55255175e+02 -1.23810033e+01 8.99742220e+00 1.73420387e+02 -17.4260 -13.6922 -8.9721 0.0003 0.0006 0.0009 36.3155 46.3203 57.9186 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.2943 46.2767 57.8396 72.2032 81.2789 93.4818 96.1010 153.0413 186.9041 198.8516 224.9165 234.9159 253.9590 275.7351 283.7714 310.7865 324.9237 375.8198 434.0082 442.3834 471.0476 521.4781 531.4609 565.1223 584.5002 594.1311 667.5971 675.5261 707.1732 726.5915 733.8278 746.4036 756.8672 791.8735 826.0318 836.9320 852.2515 877.6964 888.5585 899.2514 908.7691 928.3577 934.0708 942.3584 949.1035 970.2151 986.3635 1005.5575 1024.5348 1033.5542 1043.4648 1052.3254 1077.6861 1088.7627 1112.0151 1124.7142 1155.6044 1158.7605 1164.5661 1166.1085 1171.4898 1178.1688 1210.6919 1212.5183 1222.5957 1244.0979 1255.2415 1262.1656 1272.8754 1275.6218 1284.0853 1288.9031 1294.5148 1319.3998 1349.7215 1361.0383 1385.4317 1394.1484 1435.8514 1450.6320 1456.5940 1458.2735 1468.8018 1472.4995 1473.0210 1474.9684 1475.6260 1484.5608 1498.3896 1506.7582 1570.9708 1604.6510 1661.4040 2946.3912 2969.4913 2969.9023 2975.0750 2987.2866 2988.4447 2988.7375 3001.9788 3023.7554 3033.4222 3052.9626 3058.2057 3058.6834 3069.5925 3070.7461 3072.7000 3073.5309 3122.0726 3132.5429 3155.7479 3570.2488 3.8911 3.1510 3.2064 2.9853 2.5647 2.5968 2.3339 2.1404 3.9119 2.7658 1.2258 2.7106 3.2758 4.1136 2.9737 2.5212 3.4854 4.5936 1.8183 1.8287 3.1534 3.2433 3.3675 5.5599 3.9809 4.8250 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