Gaussian 09 GINC-KIMIK2078 CBGUSER 000256195 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.1765999999999 0 1 AuxInfo=1/0/N:18,17,9,7,8,5,6,16,13,10,15,14,12,11,4,3,1,2/E:(4,5)(6,7)/CRV:8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:38NNN2N2CCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1;s1;s5;s6;s7s8;s1s2;s2;s4s11;s11;s13;s14;s12s15;s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1727.inp" -scrdir="/scratch/" chk=000256195.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 000256195 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 17 18 18 18 5 6 10 3 10 11 4 12 7 19 20 8 21 22 9 23 24 9 25 26 27 28 29 30 12 13 16 14 31 15 17 16 18 32 33 34 35 36 37 38 1.5003 1.5 1.496 1.3823 1.4826 1.4075 1.2877 1.4183 1.5381 1.1117 1.1116 1.5367 1.1112 1.1137 1.5335 1.109 1.1051 1.5334 1.1053 1.1092 1.1063 1.1058 1.1199 1.1195 1.4369 1.4068 1.4076 1.3856 1.0874 1.4429 1.4955 1.3846 1.4959 1.0888 1.0979 1.0996 1.0998 1.0992 1.0991 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 10 2 3 1 1 1 7 7 19 1 1 1 8 8 21 5 5 5 9 9 23 6 6 6 9 9 25 7 7 7 8 8 27 1 1 1 2 2 29 2 2 12 4 4 11 11 11 14 13 13 15 14 14 16 12 12 15 14 14 14 33 33 34 15 15 15 36 36 37 1 1 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 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 17 17 17 18 18 18 18 18 18 6 10 10 10 11 11 4 12 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 2 29 30 29 30 30 12 13 13 11 16 16 14 31 31 15 17 17 16 18 18 15 32 32 33 34 35 34 35 35 36 37 38 37 38 38 111.8162 110.737 111.6135 122.3021 108.687 128.8011 110.9389 108.9964 109.4692 108.1542 112.5724 109.4018 109.8186 107.3511 109.6481 112.548 107.8517 110.1522 109.5509 106.9986 111.1504 109.3469 109.5789 109.5209 110.6011 106.5268 111.1741 109.5524 109.2938 110.6319 109.6999 106.3646 109.9088 110.2684 110.1293 110.2239 110.1464 106.1028 108.7971 114.3943 109.3502 107.9142 107.7619 108.4217 104.1729 134.4615 121.3623 107.1639 132.5089 120.3258 117.5881 119.8625 122.5324 121.3635 119.1869 119.4493 121.125 119.5302 119.3445 118.2293 119.3907 122.38 112.7074 111.2664 111.219 107.0694 106.9411 107.3484 111.3266 111.3435 112.5179 107.5694 106.8986 106.8998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 10 11 3 3 3 11 11 11 3 3 10 10 2 3 3 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 2 2 13 13 2 2 12 12 4 4 11 11 11 11 31 31 13 13 17 17 13 13 13 15 15 15 14 14 18 18 14 14 14 16 16 16 1 1 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 2 2 3 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 3 3 10 10 10 10 10 10 11 11 11 11 4 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 7 19 20 7 19 20 8 21 22 8 21 22 2 29 30 2 29 30 4 4 1 29 30 1 29 30 12 13 12 13 12 11 16 9 23 24 9 23 24 9 23 24 9 25 26 9 25 26 9 25 26 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 4 16 4 16 14 31 14 31 15 32 15 32 15 17 15 17 16 18 16 18 33 34 35 33 34 35 12 32 12 32 36 37 38 36 37 38 -59.4543 -178.579 62.984 175.3901 56.2654 -62.1716 59.3825 -63.5963 178.6109 -175.9483 61.0729 -56.7199 -158.0674 81.1933 -40.611 76.6626 -44.0767 -165.881 177.279 2.114 -117.8113 6.8374 123.7278 56.3083 -179.043 -62.1526 -1.8807 178.8035 -176.6357 4.0486 -1.3776 0.1437 179.7061 57.1873 -63.8481 179.7368 175.5383 54.5029 -61.9122 -66.8799 172.0847 55.6696 -56.9377 -179.5238 64.3016 67.4464 -55.1397 -171.3143 -175.1156 62.2983 -53.8763 -55.4814 66.2323 -177.0075 65.4518 -172.8345 -56.0743 -177.4383 -55.7247 61.0355 55.3195 -66.4207 176.8354 177.2803 55.5401 -61.2038 -65.6816 172.5782 55.8343 1.0816 -178.5447 -179.4903 0.8834 178.4777 -2.9829 -0.7453 177.794 -179.8593 0.1565 -0.3437 179.6721 0.113 179.9262 -178.3845 1.4287 0.4108 -179.7931 -179.402 0.3942 -0.2231 120.0627 -120.3102 179.5937 -60.1205 59.5066 -0.2821 179.7016 179.9214 -0.0949 -60.2847 59.7466 179.7377 119.5151 -120.4536 -0.4625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9945 LenP2D= 32126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.18D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00438 0.00494 0.00540 0.00698 0.00773 0.00817 0.00980 0.01148 0.01459 0.01507 0.01674 0.01721 0.01868 0.02132 0.02142 0.02151 0.02159 0.02773 0.02979 0.03976 0.04314 0.04442 0.04886 0.05006 0.05023 0.05347 0.05464 0.05834 0.06028 0.06378 0.06609 0.07147 0.07161 0.07184 0.07195 0.07918 0.07972 0.07987 0.08400 0.08742 0.08911 0.09143 0.09717 0.11939 0.12167 0.13134 0.14354 0.15054 0.15831 0.15938 0.15989 0.16000 0.16004 0.16035 0.16076 0.16153 0.17786 0.19583 0.21260 0.22258 0.23006 0.23086 0.24413 0.24856 0.25008 0.25199 0.27502 0.27816 0.28213 0.28474 0.29274 0.31189 0.31692 0.31837 0.31948 0.32088 0.32327 0.32406 0.32452 0.32606 0.32707 0.32716 0.32850 0.32988 0.33012 0.33054 0.33107 0.33295 0.33699 0.33734 0.33766 0.33781 0.33891 0.34144 0.34427 0.34881 0.35121 0.35701 0.38514 0.39224 0.39691 0.42096 0.43699 0.47375 0.49159 0.51096 0.52307 RFO step: Lambda=-2.56120087D-09. 1 2 3 0.00130476 0.00000101 0.00000000 0.00000060 0.00000013 0.00000013 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 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 2.80542 2.80931 2.77873 2.70180 2.76884 2.61864 2.53027 2.66794 2.91528 2.09214 2.11941 2.91201 2.11860 2.08691 2.92274 2.09222 2.09179 2.92164 2.09127 2.09198 2.09752 2.09044 2.10661 2.09155 2.70054 2.67123 2.67453 2.66289 2.06633 2.74057 2.86927 2.65916 2.87083 2.06827 2.08422 2.09208 2.09182 2.09209 2.09225 2.08398 1.96400 1.97554 1.97161 2.08838 1.92143 2.27316 1.88228 1.89276 1.92740 1.89404 1.94598 1.92264 1.90017 1.87292 1.93160 1.92974 1.89244 1.90947 1.92692 1.87280 1.93345 1.89675 1.90868 1.91049 1.93221 1.88117 1.93381 1.90705 1.89780 1.93193 1.91411 1.87798 1.92393 1.90757 1.92660 1.90913 1.92953 1.86605 1.94800 1.99368 1.88722 1.83074 1.91035 1.89203 1.82176 2.34069 2.12073 1.90654 2.27499 2.10164 2.05928 2.11372 2.10997 2.11060 2.08412 2.08845 2.09959 2.09220 2.09139 2.07444 2.09638 2.11237 1.94196 1.94636 1.94781 1.88163 1.88189 1.86040 1.95049 1.94957 1.93753 1.86178 1.88049 1.88015 -1.02490 -3.13396 1.09005 2.99659 0.88753 -1.17165 1.02255 -1.09608 3.13845 -2.99692 1.16764 -0.88101 -2.77120 1.43887 -0.66907 1.25416 -0.81896 -2.92689 -3.11708 0.00411 -2.10510 0.06266 2.08955 1.06160 -3.05382 -1.02694 -0.00578 3.13655 3.11259 -0.02827 -0.00050 -0.00314 3.13282 0.98074 -1.11879 3.11507 3.07266 0.97313 -1.07620 -1.16121 3.02245 0.97312 -0.97306 -3.10618 1.13183 1.15749 -0.97563 -3.02081 -3.06845 1.08162 -0.96356 -0.94855 1.15030 -3.08521 1.14278 -3.04156 -0.99388 -3.06909 -0.97024 1.07744 0.94414 -1.15376 3.07908 3.06267 0.96477 -1.08558 -1.15104 3.03425 0.98390 0.00546 -3.13115 -3.13675 0.00982 3.12608 -0.03787 -0.01468 3.10456 -3.13436 0.00599 0.00106 3.14141 0.00910 -3.13840 -3.11019 0.02550 0.00138 3.14016 -3.13429 0.00449 -0.00193 2.09970 -2.10487 3.13384 -1.04773 1.03089 -0.00649 3.13636 3.13792 -0.00242 -1.03279 1.05157 -3.13273 2.10600 -2.09283 0.00605 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00004 -0.00001 -0.00005 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00008 -0.00005 -0.00010 -0.00063 -0.00060 -0.00064 0.00000 0.00004 0.00001 0.00066 0.00070 0.00067 0.00169 0.00170 0.00162 0.00115 0.00116 0.00108 -0.00008 0.00000 0.00025 0.00029 0.00026 0.00015 0.00018 0.00015 -0.00002 0.00001 0.00008 0.00011 0.00001 -0.00003 -0.00002 0.00003 0.00006 0.00004 0.00000 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00017 0.00017 0.00018 0.00016 0.00015 0.00017 0.00015 0.00014 0.00016 0.00001 0.00004 0.00000 -0.00003 0.00000 -0.00004 0.00000 0.00003 -0.00002 -0.00013 -0.00014 -0.00011 -0.00011 -0.00012 -0.00009 -0.00011 -0.00012 -0.00009 0.00003 0.00002 0.00000 -0.00001 -0.00004 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00004 -0.00005 -0.00005 -0.00003 -0.00004 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 2.80533 2.80925 2.77861 2.70175 2.76892 2.61864 2.53031 2.66793 2.91530 2.09214 2.11942 2.91202 2.11860 2.08691 2.92274 2.09222 2.09179 2.92164 2.09127 2.09199 2.09753 2.09044 2.10659 2.09153 2.70054 2.67124 2.67455 2.66289 2.06633 2.74059 2.86927 2.65916 2.87084 2.06828 2.08423 2.09208 2.09182 2.09209 2.09225 2.08399 1.96410 1.97588 1.97172 2.08844 1.92144 2.27309 1.88228 1.89274 1.92732 1.89405 1.94607 1.92265 1.90016 1.87291 1.93160 1.92974 1.89247 1.90944 1.92692 1.87281 1.93344 1.89673 1.90869 1.91049 1.93221 1.88119 1.93382 1.90705 1.89778 1.93192 1.91412 1.87798 1.92398 1.90755 1.92659 1.90914 1.92951 1.86603 1.94796 1.99374 1.88727 1.83073 1.91029 1.89203 1.82175 2.34069 2.12074 1.90654 2.27501 2.10162 2.05929 2.11371 2.10996 2.11058 2.08414 2.08845 2.09959 2.09219 2.09140 2.07445 2.09637 2.11236 1.94196 1.94636 1.94782 1.88163 1.88189 1.86040 1.95050 1.94957 1.93752 1.86178 1.88050 1.88015 -1.02498 -3.13401 1.08995 2.99596 0.88693 -1.17230 1.02255 -1.09604 3.13846 -2.99625 1.16834 -0.88034 -2.76951 1.44056 -0.66745 1.25531 -0.81780 -2.92581 -3.11716 0.00411 -2.10485 0.06295 2.08981 1.06174 -3.05364 -1.02678 -0.00579 3.13656 3.11267 -0.02816 -0.00049 -0.00316 3.13280 0.98078 -1.11873 3.11511 3.07266 0.97316 -1.07619 -1.16122 3.02246 0.97311 -0.97289 -3.10601 1.13201 1.15765 -0.97547 -3.02064 -3.06830 1.08176 -0.96341 -0.94853 1.15034 -3.08521 1.14275 -3.04156 -0.99393 -3.06909 -0.97021 1.07742 0.94402 -1.15390 3.07897 3.06256 0.96464 -1.08567 -1.15115 3.03412 0.98381 0.00548 -3.13113 -3.13675 0.00982 3.12604 -0.03787 -0.01468 3.10459 -3.13436 0.00598 0.00107 3.14141 0.00911 -3.13838 -3.11021 0.02548 0.00137 3.14015 -3.13431 0.00447 -0.00197 2.09965 -2.10492 3.13381 -1.04776 1.03085 -0.00649 3.13637 3.13792 -0.00242 -1.03281 1.05155 -3.13275 2.10598 -2.09284 0.00604 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.005831 0.001305 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.848566e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 17 18 18 18 5 6 10 3 10 11 4 12 7 19 20 8 21 22 9 23 24 9 25 26 27 28 29 30 12 13 16 14 31 15 17 16 18 32 33 34 35 36 37 38 1.4846 1.4866 1.4704 1.4297 1.4652 1.3857 1.339 1.4118 1.5427 1.1071 1.1215 1.541 1.1211 1.1043 1.5466 1.1072 1.1069 1.5461 1.1067 1.107 1.11 1.1062 1.1148 1.1068 1.4291 1.4136 1.4153 1.4091 1.0935 1.4502 1.5184 1.4072 1.5192 1.0945 1.1029 1.1071 1.1069 1.1071 1.1072 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 3 3 10 2 3 1 1 1 7 7 19 1 1 1 8 8 21 5 5 5 9 9 23 6 6 6 9 9 25 7 7 7 8 8 27 1 1 1 2 2 29 2 2 12 4 4 11 11 11 14 13 13 15 14 14 16 12 12 15 14 14 14 33 33 34 15 15 15 36 36 37 1 1 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 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 17 17 17 18 18 18 18 18 18 6 10 10 10 11 11 4 12 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 2 29 30 29 30 30 12 13 13 11 16 16 14 31 31 15 17 17 16 18 18 15 32 32 33 34 35 34 35 35 36 37 38 37 38 38 112.529 113.1902 112.9647 119.6554 110.0896 130.2422 107.8464 108.4469 110.432 108.5205 111.4966 110.159 108.8717 107.3106 110.6727 110.5658 108.4291 109.4043 110.4042 107.3038 110.7784 108.676 109.3591 109.4631 110.7075 107.7832 110.7991 109.2656 108.7361 110.6915 109.6702 107.6004 110.2331 109.2958 110.3858 109.3853 110.5537 106.9169 111.6123 114.2294 108.1299 104.8938 109.4549 108.4052 104.3794 134.1117 121.5089 109.2365 130.3475 120.4152 117.9881 121.1071 120.8922 120.9285 119.4113 119.6594 120.2976 119.8744 119.8278 118.8566 120.1137 121.0297 111.266 111.5182 111.6013 107.8096 107.8246 106.5932 111.755 111.7021 111.012 106.6724 107.7443 107.7247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 10 11 3 3 3 11 11 11 3 3 10 10 2 3 3 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 2 2 13 13 2 2 12 12 4 4 11 11 11 11 31 31 13 13 17 17 13 13 13 15 15 15 14 14 18 18 14 14 14 16 16 1 1 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 2 2 3 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 3 3 10 10 10 10 10 10 11 11 11 11 4 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 7 19 20 7 19 20 8 21 22 8 21 22 2 29 30 2 29 30 4 4 1 29 30 1 29 30 12 13 12 13 12 11 16 9 23 24 9 23 24 9 23 24 9 25 26 9 25 26 9 25 26 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 4 16 4 16 14 31 14 31 15 32 15 32 15 17 15 17 16 18 16 18 33 34 35 33 34 35 12 32 12 32 36 37 38 36 37 -58.7224 -179.5627 62.455 171.6919 50.8516 -67.1307 58.5878 -62.8007 179.82 -171.7106 66.901 -50.4784 -158.7781 82.4409 -38.3347 71.858 -46.923 -167.6986 -178.5955 0.2354 -120.6135 3.5903 119.7224 60.8249 -174.9712 -58.8391 -0.331 179.711 178.338 -1.62 -0.0288 -0.1798 179.4971 56.1924 -64.1018 178.4804 176.0505 55.7563 -61.6615 -66.5323 173.1734 55.7556 -55.7521 -177.9709 64.8489 66.3195 -55.8993 -173.0795 -175.8092 61.972 -55.2082 -54.3477 65.9072 -176.7695 65.4763 -174.2687 -56.9454 -175.8456 -55.5907 61.7326 54.0953 -66.1057 176.4182 175.4781 55.277 -62.199 -65.9495 173.8495 56.3734 0.3127 -179.4018 -179.7227 0.5629 179.1111 -2.1695 -0.8412 177.8782 -179.5856 0.3434 0.0607 179.9897 0.5215 -179.8168 -178.2007 1.461 0.0792 179.9178 -179.5816 0.257 -0.1104 120.3037 -120.6003 179.5557 -60.0303 59.0657 -0.3717 179.6999 179.7896 -0.1387 -59.1747 60.2506 -179.4925 120.6647 -119.91 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1765999999999 AuxInfo=1/0/N:18,17,9,7,8,5,6,16,13,10,15,14,12,11,4,3,1,2/E:(4,5)(6,7)/CRV:8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:38NNN2N2CCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1;s1;s5;s6;s7s8;s1s2;s2;s4s11;s11;s13;s14;s12s15;s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.421810 0.000000 3.496029 1.382289 0.000000 4.430671 2.200215 1.287651 0.000000 1.500330 3.723793 4.844703 5.846790 0.000000 1.499967 3.064799 3.666325 4.566745 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0.73153 0.62966 0.89287 0.82529 0.90607 0.17211 0.10090 0.11976 1.17434 0.81420 0.73131 0.63336 0.89184 0.83533 0.90056 0.15964 0.11293 0.10820 1.17428 0.81423 0.72421 0.61952 0.90498 0.89407 0.86617 0.14399 0.14809 0.10375 1.17427 0.81424 0.72379 0.62302 0.90480 0.89195 0.87068 0.14487 0.13927 0.11194 1.17428 0.81428 0.72436 0.60658 0.88724 0.85890 0.91923 0.14600 0.05075 0.21985 1.17439 0.81419 0.74022 0.66137 0.82189 0.90409 0.86667 0.12932 0.14590 0.10373 1.17429 0.81394 0.76136 0.31648 0.82455 0.92297 0.86019 0.00583 -0.02741 0.03430 1.17434 0.81385 0.76491 0.41807 0.91519 0.85283 0.84073 0.03921 0.13840 0.14089 1.17430 0.81399 0.74917 0.51695 0.90401 0.89655 0.84982 0.18346 0.24959 0.21110 1.17437 0.81389 0.75667 0.38875 0.88478 0.86827 0.83968 -0.09928 -0.11309 0.04824 1.17436 0.81395 0.75517 0.38013 0.87316 0.87668 0.84962 -0.05579 -0.13360 0.05401 1.17433 0.81401 0.75118 0.53435 0.88473 0.90656 0.84924 0.22172 0.19954 0.19411 1.17415 0.81428 0.72351 0.73267 0.93367 0.91017 0.90701 0.23880 0.20704 0.19229 1.17416 0.81428 0.72343 0.73122 0.89361 0.93392 0.92245 0.16974 0.24702 0.21758 0.51524 0.27585 0.51451 0.29738 0.51388 0.29715 0.51230 0.25027 0.51139 0.28259 0.51461 0.28784 0.51418 0.28478 0.51101 0.27886 0.51429 0.29047 0.51575 0.26670 0.50537 0.25822 0.50887 0.26866 0.51685 0.21748 0.51560 0.22173 0.51447 0.24811 0.51100 0.26112 0.51092 0.26118 0.51152 0.26323 0.51155 0.26321 0.51392 0.24596 -1.1096 -4.1204 3.2506 5.3643 -92.1647 -110.4064 -115.7376 2.2576 6.4443 9.7366 13.9382 -4.3035 -9.6347 2.2576 6.4443 9.7366 17.4880 14.4921 101.9241 -0.7541 16.3639 33.7240 -7.3037 -20.0430 42.2223 -2.3162 -4814.5080 -1179.5157 -1393.6339 -404.1589 13.1362 -441.9210 280.9139 -6.1953 321.5421 -984.4625 -1047.9426 -472.2808 74.1901 -2.2911 -156.7895 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1765999999999 AuxInfo=1/0/N:18,17,9,7,8,5,6,16,13,10,15,14,12,11,4,3,1,2/E:(4,5)(6,7)/CRV:8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:38NNN2N2CCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1;s1;s5;s6;s7s8;s1s2;s2;s4s11;s11;s13;s14;s12s15;s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.428200 0.000000 3.536876 1.429734 0.000000 4.519619 2.238378 1.338964 0.000000 1.484563 3.730409 4.863989 5.913876 0.000000 1.486622 3.045799 3.705555 4.654868 2.470869 0.000000 2.486538 4.863567 6.019485 6.947494 1.542699 2.938769 0.000000 2.490401 4.348843 5.104476 5.884953 2.941990 1.540970 2.537002 0.000000 2.932227 5.245340 6.164691 7.076780 2.542622 2.541036 1.546646 1.546063 0.000000 1.470443 1.465209 2.502793 3.615229 2.466854 2.465369 3.815094 3.815429 4.349101 0.000000 3.162215 1.385726 2.307690 2.316226 4.419571 3.839016 5.311798 4.830231 5.780430 2.586582 0.000000 4.371622 2.223970 2.232122 1.411815 5.727746 4.742103 6.616470 5.764064 6.904681 3.671952 1.429066 0.000000 3.496377 2.577839 3.707067 3.657136 4.479261 4.379781 5.111045 5.026898 5.786105 3.317951 1.413555 2.480294 0.000000 4.854803 3.775174 4.650610 4.213957 5.826256 5.605168 6.304027 6.100360 6.927573 4.695908 2.419374 2.821900 1.409142 0.000000 5.734164 4.167294 4.619686 3.792053 6.890751 6.275216 7.456749 6.881465 7.909807 5.385353 2.817913 2.430133 2.487889 1.450247 0.000000 5.537553 3.573046 3.617898 2.565851 6.848843 5.909557 7.589038 6.734121 7.897754 4.975153 2.468442 1.415303 2.884414 2.478391 1.407169 0.000000 5.722215 5.094404 6.103261 5.730759 6.434277 6.556061 6.664632 6.791506 7.415728 5.781468 3.814623 4.340125 2.528330 1.518351 2.566687 3.860037 0.000000 7.193354 5.683318 6.054409 5.093707 8.307640 7.696662 8.763200 8.175843 9.206197 6.898868 4.336948 3.826175 3.869504 2.570202 1.519180 2.532713 2.958303 0.000000 2.115128 3.869659 5.119092 6.107879 1.107111 3.414471 2.186965 3.937876 3.505011 2.640239 4.410253 5.790966 4.285072 5.603995 6.763176 6.841240 6.091779 8.145351 0.000000 2.163806 4.226023 5.144315 6.333417 1.121544 2.779606 2.181066 3.375084 2.831583 2.818359 5.154716 6.371386 5.415888 6.798567 7.780735 7.597188 7.491853 9.237659 1.795126 0.000000 2.153575 3.585233 3.982432 5.091993 2.768615 1.121113 3.371431 2.186186 2.836019 2.800480 4.625907 5.437958 5.319980 6.591292 7.201266 6.702933 7.596198 8.653155 3.765332 2.605739 0.000000 2.113678 2.651111 3.036766 3.815488 3.410764 1.104344 3.932087 2.186496 3.502818 2.632649 3.353837 3.987113 4.105071 5.204955 5.648257 5.131316 6.310630 7.046899 4.218488 3.773862 1.792479 0.000000 2.755970 4.880997 6.146962 6.904805 2.167849 3.348686 1.107153 2.817923 2.181519 4.069585 5.033169 6.357872 4.565813 5.618828 6.850583 7.164509 5.798615 8.060958 2.479156 3.089392 4.052880 4.156029 0.000000 3.438792 5.798004 6.961472 7.941824 2.176543 3.937456 1.106926 3.505302 2.197300 4.629727 6.276367 7.618609 6.010577 7.190993 8.408795 8.592537 7.429785 9.693837 2.527811 2.476558 4.184861 4.976762 1.788763 0.000000 3.440879 5.043760 5.561488 6.293434 3.937343 2.173615 3.504836 1.106653 2.196377 4.626664 5.566433 6.315837 5.887423 6.883405 7.519433 7.265164 7.626554 8.768960 4.979945 4.183665 2.482491 2.528980 3.840420 4.359689 0.000000 2.767181 4.350596 5.216076 5.786977 3.361521 2.167027 2.824838 1.107030 2.183587 4.076870 4.504459 5.427458 4.474074 5.384815 6.194968 6.212872 5.956020 7.392701 4.172223 4.064336 3.093011 2.477434 2.654535 3.845479 1.786358 0.000000 3.361246 5.651846 6.426866 7.463400 2.828306 2.830084 2.181441 2.182090 1.109960 4.612658 6.396776 7.478512 6.572456 7.791225 8.721223 8.581152 8.374990 10.074410 3.843994 2.660172 2.668911 3.845060 3.093937 2.501175 2.499705 3.095832 0.000000 3.929707 6.189128 7.128518 7.953264 3.505548 3.504981 2.192665 2.194292 1.106212 5.380808 6.580275 7.687358 6.436578 7.455794 8.468820 8.568970 7.780454 9.668874 4.350759 3.842256 3.849989 4.350866 2.505633 2.555095 2.559714 2.507234 1.780530 0.000000 2.179528 2.056499 2.465747 3.771114 2.973791 2.701146 4.376005 4.190214 4.710507 1.114768 3.399419 4.211978 4.338091 5.674872 6.209670 5.600581 6.838742 7.727792 3.283715 2.902857 2.587278 2.846851 4.845397 5.106736 4.826780 4.676646 4.723447 5.798948 0.000000 2.097633 2.110000 3.221262 4.220010 2.544426 3.395419 3.979390 4.586713 4.850703 1.106799 2.917755 4.105486 3.355840 4.719243 5.547435 5.300906 5.654441 7.021312 2.238080 2.924767 3.712277 3.689208 4.166719 4.621203 5.501053 4.781821 5.130846 5.849680 1.801898 0.000000 3.083643 2.943837 4.281033 4.504185 3.765163 4.172733 4.291034 4.667303 5.163540 3.184617 2.188807 3.473931 1.093454 2.182550 3.483941 3.977566 2.743375 4.751236 3.453645 4.781516 5.118012 4.177111 3.675995 5.105349 5.644522 4.134705 5.982576 5.778226 4.290305 3.045972 0.000000 6.476158 4.402821 4.137385 2.881368 7.833825 6.719296 8.591572 7.564607 8.808676 5.852176 3.460284 2.180668 3.978844 3.478845 2.183076 1.094481 4.747754 2.753345 7.867081 8.528806 7.447579 5.846704 8.197706 9.613333 7.993413 7.066181 9.455949 9.477665 6.354840 6.227771 5.071938 0.000000 5.332947 5.139387 6.324985 6.179287 5.819248 6.282423 5.941799 6.413904 6.828360 5.549578 4.026858 4.859600 2.618004 2.176373 3.490526 4.653345 1.102923 4.052518 5.399143 6.903351 7.313824 6.223754 5.024097 6.609074 7.330327 5.603723 7.799889 7.150900 6.651161 5.319561 2.366875 5.628361 0.000000 6.580247 5.756379 6.697984 6.242090 7.245054 7.505435 7.568088 7.830079 8.413695 6.476634 4.466768 4.853752 3.269411 2.182691 2.886644 4.217480 1.107080 2.917691 6.784861 8.274654 8.508976 7.252870 6.717220 8.275813 8.686228 7.029598 9.348424 8.804986 7.507345 6.223493 3.523151 4.991551 1.785771 0.000000 6.282405 5.765461 6.702704 6.241105 7.034907 6.930614 7.078923 6.979053 7.672185 6.499754 4.470618 4.851330 3.271927 2.183625 2.881339 4.210540 1.106943 2.909106 6.810823 8.117048 8.017107 6.627421 6.150637 7.871507 7.719393 6.034880 8.686834 7.912673 7.548747 6.501845 3.514341 4.981301 1.785831 1.775071 0.000000 7.434030 6.209346 6.671456 5.771465 8.509749 7.847035 8.773624 8.120627 9.142264 7.351273 4.853592 4.484521 4.223614 2.888936 2.186383 3.277460 2.910371 1.107084 8.404807 9.494185 8.865048 7.221520 7.989868 9.701330 8.671393 7.236671 10.075210 9.485221 8.232980 7.527956 4.983521 3.531176 3.972016 3.028304 2.447730 0.000000 7.694118 6.200564 6.660814 5.762149 8.694361 8.363339 9.185331 8.869605 9.782999 7.334454 4.850063 4.478932 4.228566 2.895406 2.185787 3.272593 2.927997 1.107170 8.395466 9.638125 9.315482 7.800664 8.447922 10.046182 9.547389 8.092721 10.660004 10.252925 8.196484 7.294676 5.001217 3.524833 3.991590 2.473490 3.040368 1.776171 0.000000 7.832691 6.112373 6.235670 5.111389 9.041151 8.221185 9.562711 8.775170 9.909482 7.438053 4.853168 4.033100 4.660321 3.490544 2.173822 2.621518 4.051544 1.102796 8.936606 9.913719 9.120880 7.463222 8.923203 10.532073 9.280301 8.037585 10.731251 10.404114 8.162902 7.637088 5.630398 2.376747 5.138988 3.982959 3.969344 1.784930 1.784776 0.000000 0.6985820 0.2425114 0.2034115 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= 217 217 217 217 217 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9901 LenP2D= 31955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.58D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 217 217 217 217 217 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -763.081237375209 -763.071661696181 0.009575679028 -763.331941769728 -0.260280073547 -763.329631490346 0.002310279382 -763.410564666958 -0.080933176612 -763.424181669835 -0.013617002877 -763.425691737675 -0.001510067840 -763.425890122970 -0.000198385295 -763.425907550759 -0.000017427788 -763.426039434449 -0.000131883690 -763.426039048944 0.000000385505 -763.426039969048 -0.000000920104 -763.426040034266 -0.000000065218 -763.426040071093 -0.000000036826 -763.426040074412 -0.000000003320 -763.426040074721 -0.000000000309 -763.426040074737 -0.000000000016 -763.426040074761 -0.000000000024 -763.426040075 18 7.600086875772e+02 -4.408961403944e+03 1.568228435840e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.36557193e-01 -1.62109319e+00 1.27887672e+00 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 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007031089 -0.004670614 -0.016975331 0.005383410 -0.018135581 0.020908002 -0.045757992 -0.001606297 -0.033753527 0.040681814 0.026325059 0.011411275 0.009910316 -0.000129047 0.005614024 0.013280461 0.003367525 0.005188302 -0.000079850 -0.006702609 0.001504110 0.000654466 0.006259114 0.002764311 -0.003616295 0.000073553 0.005721896 0.009525807 0.000829357 0.008146169 -0.002462418 0.004788833 -0.007934039 -0.015058742 -0.012629982 -0.002807454 -0.015934888 -0.000556943 -0.010795261 0.008084488 0.002817911 0.003109923 0.002087657 -0.006403274 0.005996084 -0.008752411 0.010251056 -0.013210894 0.002885914 -0.005956177 0.007012789 0.008457529 0.002304487 0.004315409 -0.001219655 0.002590826 -0.000597284 -0.003604693 0.001498976 -0.002683414 -0.003151316 -0.002461311 -0.003563212 -0.002949991 -0.004267405 -0.000636326 0.000355195 0.001305298 -0.001835399 -0.001193105 -0.001381054 -0.000968000 -0.000997092 0.001192651 -0.001061377 0.000081056 -0.001014646 -0.001954810 -0.000829392 0.000003318 -0.002595525 -0.000097439 -0.000170335 0.000767016 0.005137917 0.001763306 0.003586873 -0.004862163 0.005957871 0.003874795 -0.000519092 -0.003919066 0.002768935 0.003318475 0.002582862 0.000435042 -0.003407268 -0.001816987 -0.001173599 0.005043475 -0.001416167 0.000528737 0.002399189 0.001496536 0.004400875 0.000875953 -0.001019506 0.005543169 0.003733904 -0.004062341 0.001334893 -0.000372137 0.002910802 -0.002387177 0.045757992 0.009127585 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -763.435122224053 -763.435147426765 -0.000025202712 -763.435147094938 0.000000331826 -763.435147501622 -0.000000406683 -763.435147561904 -0.000000060283 -763.435147564451 -0.000000002546 -763.435147565340 -0.000000000889 -763.435147565343 -0.000000000003 -763.435147565341 0.000000000002 -763.435147565 9 7.596260959800e+02 -4.391109453468e+03 1.559505376059e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.068074 -14.055484 -14.017641 -14.000389 -9.971289 -9.946785 -9.928152 -9.928102 -9.922427 -9.919317 -9.917642 -9.911727 -9.907846 -9.897321 -9.897304 -9.895361 -9.894409 -9.893134 -0.992187 -0.867714 -0.821123 -0.788220 -0.726736 -0.720760 -0.697553 -0.685289 -0.654763 -0.639174 -0.629014 -0.570664 -0.567703 -0.555764 -0.542519 -0.523153 -0.496183 -0.472412 -0.456582 -0.450742 -0.430388 -0.418869 -0.404335 -0.401101 -0.397025 -0.389314 -0.386508 -0.382274 -0.366451 -0.365376 -0.356958 -0.351267 -0.347785 -0.344923 -0.335395 -0.318177 -0.309340 -0.307383 -0.296161 -0.287415 -0.282165 -0.277980 -0.269265 -0.266709 -0.216578 -0.213591 -0.202480 -0.178424 -0.070582 -0.021837 -0.005831 0.070406 0.079235 0.081779 0.085764 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2.704480 2.779686 2.887376 2.571268 2.740630 2.754418 2.721562 2.798720 2.756145 2.740246 2.891228 3.078729 3.272851 2.687655 2.877574 2.901369 3.073226 3.866914 4.211223 3.965388 57.413188 57.403931 57.412439 57.407308 57.411698 57.401544 57.406405 57.395334 57.399967 57.382374 57.375948 57.390454 57.397159 57.384770 80.095558 80.055357 80.073758 80.060225 7.596260959800D+02 PT4298.700S 2018-02-24T19:11:46.000+01:00 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 N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.094257 -0.216313 -0.054662 -0.098335 -0.366763 -0.361715 -0.393300 -0.398840 -0.401466 -0.361756 0.313498 -0.098416 -0.548939 0.437721 0.412318 -0.529763 -0.833602 -0.827399 0.208909 0.188110 0.188968 0.237432 0.206028 0.197544 0.201041 0.210130 0.195237 0.217553 0.236414 0.222469 0.265672 0.262671 0.237418 0.227877 0.227901 0.225254 0.225244 0.240117 0.00000 -9.94679 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.06807 -14.05548 -14.01764 -14.00039 -9.97129 -9.94679 -9.92815 -9.92810 -9.92243 -9.91932 -9.91764 -9.91173 -9.90785 -9.89732 -9.89730 -9.89536 -9.89441 -9.89313 -0.99219 -0.86771 -0.82112 -0.78822 -0.72674 -0.72076 -0.69755 -0.68529 -0.65476 -0.63917 -0.62901 -0.57066 -0.56770 -0.55576 -0.54252 -0.52315 -0.49618 -0.47241 -0.45658 -0.45074 -0.43039 -0.41887 -0.40433 -0.40110 -0.39702 -0.38931 -0.38651 -0.38227 -0.36645 -0.36538 -0.35696 -0.35127 -0.34778 -0.34492 -0.33540 -0.31818 -0.30934 -0.30738 -0.29616 -0.28742 -0.28217 -0.27798 -0.26927 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0.29121 0.51342 0.28773 0.51185 0.28015 0.51289 0.29565 0.51536 0.26728 0.50890 0.25698 0.51400 0.26171 0.51366 0.22508 0.51295 0.23009 0.51234 0.25423 0.50786 0.26470 0.50794 0.26453 0.50835 0.26729 0.50824 0.26676 0.51195 0.25180 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 N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.084749 -0.224462 -0.063042 -0.107280 -0.362260 -0.358995 -0.386841 -0.392703 -0.399694 -0.367230 0.338353 -0.079707 -0.530886 0.409783 0.377225 -0.506498 -0.821129 -0.814038 0.209080 0.180284 0.180864 0.238711 0.203680 0.195208 0.198856 0.208000 0.191460 0.217358 0.234118 0.224297 0.261262 0.256956 0.233429 0.227434 0.227535 0.224368 0.225005 0.236248 0.00000 -3.12950152e-01 -1.57003874e+00 1.31828198e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7954 -3.9906 3.3507 5.2712 -92.3187 -110.5132 -116.3148 2.1366 6.4250 9.1856 14.0635 -4.1310 -9.9325 2.1366 6.4250 9.1856 23.5513 15.2404 103.0440 -1.1982 16.2294 35.9561 -5.7157 -19.5010 41.0384 -2.7229 -4973.9742 -1178.4966 -1404.9712 -426.7679 14.5689 -466.4789 285.2324 -6.1607 325.9744 -1013.0210 -1078.6432 -471.6545 72.9247 -3.4596 -167.5947 0 -763.4351476 5.141E-9 4.957E-6 10.4558702,-3.0712832,-7.384587,1.5885008,4.7768164,6.8292964 C01 [X(C14H20N4)] -0.3129502 -1.5700387 1.318282 @ 0.000002864 -0.000007568 -0.000002577 0.000002826 0.000005408 -0.000004975 -0.000007880 -0.000019413 -0.000001819 0.000005043 -0.000000903 -0.000003075 0.000008071 -0.000000621 0.000001177 0.000002668 -0.000003894 -0.000005144 0.000002783 -0.000002602 0.000006541 -0.000001230 0.000000024 -0.000002770 -0.000000092 -0.000001130 0.000002054 -0.000009578 -0.000011997 0.000003860 0.000001499 -0.000003467 0.000002353 -0.000006762 -0.000000628 -0.000010764 0.000003777 0.000002474 0.000003313 -0.000003937 -0.000001774 0.000002505 0.000001646 0.000012612 -0.000004602 -0.000001171 -0.000002107 0.000001824 0.000000553 0.000009825 0.000003929 -0.000001251 0.000006246 -0.000002363 0.000003575 -0.000002813 0.000005688 0.000001837 -0.000007199 0.000002865 -0.000001307 -0.000007818 -0.000003146 -0.000003159 -0.000005787 -0.000004380 0.000001513 0.000003375 0.000004404 0.000003112 -0.000002448 0.000005797 -0.000002271 -0.000000627 -0.000005590 -0.000001514 0.000002737 -0.000002761 0.000000023 -0.000004554 -0.000000224 -0.000000391 0.000000928 0.000001140 0.000000551 -0.000007153 -0.000001706 0.000000277 -0.000004154 0.000005080 -0.000000653 0.000001291 0.000002216 -0.000001624 0.000002875 -0.000007895 -0.000000051 0.000006834 0.000005855 0.000002886 0.000006918 0.000004608 0.000001564 0.000010920 0.000003052 -0.000002169 0.000011194 -0.000000387 -0.000000050 0.000006632 0.000001639 -0.000001979 0.000008367 -0.000005726 224.1765999999999 AuxInfo=1/0/N:18,17,9,7,8,5,6,16,13,10,15,14,12,11,4,3,1,2/E:(4,5)(6,7)/CRV:8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:38NNN2N2CCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1;s1;s5;s6;s7s8;s1s2;s2;s4s11;s11;s13;s14;s12s15;s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000256195 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H20N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1765999999999 0 1 AuxInfo=1/0/N:18,17,9,7,8,5,6,16,13,10,15,14,12,11,4,3,1,2/E:(4,5)(6,7)/CRV:8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:38NNN2N2CCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1;s1;s5;s6;s7s8;s1s2;s2;s4s11;s11;s13;s14;s12s15;s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2565.inp" -scrdir="/scratch/" chk=000256195-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000256195 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000374 0.000080 0.080977 0.027950 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.788946e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1308.5428222984 220 512 220 66 66 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 38 38 38 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 0 224.1765999999999 AuxInfo=1/0/N:18,17,9,7,8,5,6,16,13,10,15,14,12,11,4,3,1,2/E:(4,5)(6,7)/CRV:8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:38NNN2N2CCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1;s1;s5;s6;s7s8;s1s2;s2;s4s11;s11;s13;s14;s12s15;s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.428200 0.000000 3.536876 1.429733 0.000000 4.519619 2.238379 1.338964 0.000000 1.484564 3.730409 4.863989 5.913876 0.000000 1.486622 3.045798 3.705555 4.654869 2.470869 0.000000 2.486537 4.863567 6.019485 6.947495 1.542699 2.938769 0.000000 2.490401 4.348842 5.104476 5.884953 2.941989 1.540970 2.537001 0.000000 2.932226 5.245339 6.164691 7.076781 2.542622 2.541036 1.546645 1.546063 0.000000 1.470443 1.465210 2.502793 3.615229 2.466854 2.465368 3.815094 3.815429 4.349100 0.000000 3.162215 1.385726 2.307690 2.316227 4.419572 3.839016 5.311798 4.830231 5.780430 2.586582 0.000000 4.371622 2.223970 2.232123 1.411816 5.727747 4.742103 6.616470 5.764065 6.904681 3.671952 1.429066 0.000000 3.496376 2.577839 3.707067 3.657137 4.479261 4.379781 5.111044 5.026897 5.786104 3.317951 1.413555 2.480295 0.000000 4.854803 3.775174 4.650610 4.213957 5.826257 5.605168 6.304027 6.100360 6.927573 4.695909 2.419373 2.821899 1.409142 0.000000 5.734164 4.167293 4.619686 3.792053 6.890752 6.275215 7.456749 6.881465 7.909806 5.385353 2.817912 2.430132 2.487890 1.450247 0.000000 5.537553 3.573046 3.617899 2.565851 6.848843 5.909556 7.589038 6.734121 7.897754 4.975154 2.468441 1.415302 2.884414 2.478390 1.407168 0.000000 5.722215 5.094404 6.103261 5.730759 6.434278 6.556060 6.664632 6.791506 7.415728 5.781469 3.814622 4.340124 2.528330 1.518352 2.566688 3.860037 0.000000 7.193354 5.683318 6.054409 5.093707 8.307640 7.696661 8.763200 8.175844 9.206197 6.898868 4.336947 3.826175 3.869505 2.570202 1.519180 2.532713 2.958303 0.000000 2.115128 3.869659 5.119092 6.107879 1.107111 3.414470 2.186965 3.937875 3.505010 2.640239 4.410253 5.790966 4.285071 5.603995 6.763177 6.841240 6.091779 8.145351 0.000000 2.163806 4.226023 5.144315 6.333418 1.121543 2.779606 2.181067 3.375084 2.831583 2.818358 5.154716 6.371386 5.415887 6.798567 7.780735 7.597188 7.491853 9.237659 1.795126 0.000000 2.153575 3.585233 3.982432 5.091993 2.768614 1.121113 3.371430 2.186186 2.836018 2.800479 4.625908 5.437958 5.319979 6.591292 7.201266 6.702933 7.596197 8.653155 3.765331 2.605739 0.000000 2.113677 2.651110 3.036766 3.815488 3.410765 1.104344 3.932087 2.186497 3.502818 2.632649 3.353837 3.987113 4.105070 5.204955 5.648256 5.131315 6.310630 7.046899 4.218488 3.773862 1.792480 0.000000 2.755970 4.880997 6.146963 6.904806 2.167849 3.348686 1.107153 2.817923 2.181518 4.069585 5.033169 6.357872 4.565813 5.618829 6.850584 7.164510 5.798615 8.060958 2.479156 3.089392 4.052880 4.156029 0.000000 3.438793 5.798004 6.961472 7.941825 2.176542 3.937456 1.106926 3.505301 2.197300 4.629726 6.276368 7.618609 6.010576 7.190994 8.408795 8.592537 7.429785 9.693837 2.527811 2.476559 4.184861 4.976763 1.788762 0.000000 3.440879 5.043760 5.561489 6.293435 3.937343 2.173615 3.504836 1.106653 2.196378 4.626663 5.566433 6.315838 5.887423 6.883406 7.519433 7.265164 7.626554 8.768961 4.979944 4.183665 2.482491 2.528981 3.840420 4.359689 0.000000 2.767181 4.350596 5.216076 5.786978 3.361521 2.167027 2.824837 1.107029 2.183586 4.076869 4.504459 5.427458 4.474073 5.384815 6.194968 6.212872 5.956020 7.392701 4.172222 4.064336 3.093011 2.477434 2.654535 3.845479 1.786359 0.000000 3.361246 5.651846 6.426866 7.463401 2.828306 2.830084 2.181441 2.182089 1.109960 4.612658 6.396776 7.478512 6.572455 7.791226 8.721223 8.581152 8.374990 10.074410 3.843993 2.660172 2.668911 3.845060 3.093937 2.501176 2.499704 3.095832 0.000000 3.929707 6.189128 7.128518 7.953265 3.505548 3.504981 2.192665 2.194292 1.106212 5.380808 6.580276 7.687358 6.436577 7.455794 8.468820 8.568970 7.780454 9.668874 4.350759 3.842256 3.849988 4.350866 2.505632 2.555095 2.559714 2.507234 1.780530 0.000000 2.179528 2.056499 2.465747 3.771115 2.973791 2.701146 4.376005 4.190214 4.710506 1.114768 3.399420 4.211979 4.338091 5.674872 6.209670 5.600581 6.838743 7.727792 3.283715 2.902856 2.587278 2.846851 4.845398 5.106735 4.826780 4.676646 4.723446 5.798948 0.000000 2.097634 2.110001 3.221263 4.220011 2.544426 3.395419 3.979390 4.586713 4.850703 1.106800 2.917756 4.105487 3.355840 4.719244 5.547435 5.300907 5.654442 7.021313 2.238080 2.924766 3.712277 3.689208 4.166719 4.621202 5.501054 4.781821 5.130846 5.849680 1.801898 0.000000 3.083643 2.943837 4.281034 4.504186 3.765163 4.172732 4.291033 4.667303 5.163539 3.184617 2.188807 3.473931 1.093454 2.182551 3.483941 3.977567 2.743376 4.751237 3.453644 4.781516 5.118012 4.177111 3.675994 5.105348 5.644522 4.134705 5.982575 5.778226 4.290305 3.045972 0.000000 6.476158 4.402821 4.137385 2.881368 7.833825 6.719296 8.591572 7.564607 8.808676 5.852177 3.460284 2.180668 3.978845 3.478845 2.183076 1.094482 4.747755 2.753346 7.867082 8.528806 7.447580 5.846704 8.197706 9.613334 7.993414 7.066182 9.455949 9.477665 6.354840 6.227772 5.071939 0.000000 5.332947 5.139387 6.324985 6.179287 5.819249 6.282422 5.941798 6.413904 6.828359 5.549578 4.026858 4.859599 2.618003 2.176373 3.490527 4.653344 1.102923 4.052518 5.399142 6.903350 7.313824 6.223753 5.024097 6.609074 7.330327 5.603722 7.799889 7.150900 6.651161 5.319561 2.366875 5.628361 0.000000 6.580246 5.756378 6.697983 6.242090 7.245054 7.505434 7.568087 7.830079 8.413695 6.476634 4.466767 4.853751 3.269410 2.182691 2.886644 4.217480 1.107080 2.917691 6.784861 8.274653 8.508975 7.252869 6.717220 8.275812 8.686227 7.029597 9.348424 8.804986 7.507345 6.223493 3.523150 4.991551 1.785771 0.000000 6.282404 5.765460 6.702704 6.241105 7.034907 6.930613 7.078922 6.979053 7.672184 6.499754 4.470617 4.851329 3.271928 2.183625 2.881339 4.210540 1.106943 2.909106 6.810823 8.117048 8.017106 6.627420 6.150638 7.871507 7.719393 6.034880 8.686834 7.912673 7.548747 6.501846 3.514342 4.981302 1.785831 1.775071 0.000000 7.434030 6.209346 6.671456 5.771465 8.509749 7.847034 8.773624 8.120627 9.142263 7.351273 4.853592 4.484521 4.223615 2.888935 2.186383 3.277460 2.910370 1.107085 8.404807 9.494185 8.865048 7.221520 7.989868 9.701330 8.671393 7.236671 10.075210 9.485221 8.232980 7.527957 4.983521 3.531177 3.972016 3.028304 2.447730 0.000000 7.694119 6.200565 6.660814 5.762150 8.694362 8.363339 9.185331 8.869605 9.782999 7.334455 4.850063 4.478931 4.228567 2.895407 2.185788 3.272593 2.927997 1.107170 8.395467 9.638125 9.315483 7.800664 8.447923 10.046183 9.547389 8.092722 10.660004 10.252926 8.196485 7.294677 5.001218 3.524834 3.991591 2.473491 3.040368 1.776172 0.000000 7.832691 6.112373 6.235670 5.111389 9.041151 8.221184 9.562710 8.775170 9.909482 7.438053 4.853167 4.033099 4.660321 3.490544 2.173822 2.621518 4.051544 1.102796 8.936606 9.913719 9.120880 7.463221 8.923203 10.532073 9.280301 8.037584 10.731251 10.404114 8.162903 7.637088 5.630398 2.376747 5.138988 3.982959 3.969343 1.784929 1.784776 0.000000 C14H20N4 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 0 224.1765999999999 AuxInfo=1/0/N:18,17,9,7,8,5,6,16,13,10,15,14,12,11,4,3,1,2/E:(4,5)(6,7)/CRV:8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:38NNN2N2CCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1;s1;s5;s6;s7s8;s1s2;s2;s4s11;s11;s13;s14;s12s15;s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6985821 0.2425114 0.2034115 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= 11026 NPrTT= 55716 LenC2= 9901 LenP2D= 31955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.58D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 216 217 217 217 217 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -763.099995541415 -763.065538114911 0.034457426504 -763.331696266363 -0.266158151452 -763.310711058428 0.020985207935 -763.412226258260 -0.101515199832 -763.433208205930 -0.020981947670 -763.434610941471 -0.001402735541 -763.434979730093 -0.000368788621 -763.435016693718 -0.000036963625 -763.435018945814 -0.000002252096 -763.435135640987 -0.000116695173 -763.435136004104 -0.000000363117 -763.435135949393 0.000000054711 -763.435136070450 -0.000000121058 -763.435136077653 -0.000000007202 -763.435136077817 -0.000000000165 -763.435136077997 -0.000000000180 -763.435136077994 0.000000000003 -763.435136078 18 7.596260966333e+02 -4.391109198785e+03 1.559505143776e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 402653184 MDV= 106986146 LenX= 106986146 LenY= 106937305 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908189. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 3.72D+02 1.00D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 1.80D+02 2.70D+00. 114 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 6.39D-01 1.02D-01. 114 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 3.40D-04 1.62D-03. 63 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 4.14D-08 2.58D-05. 4 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 2.58D-12 1.57D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 1.19D-15 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 525 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.671 -14.864 188.223 17.911 7.425 125.986 367.596 -42.664 386.224 53.774 27.721 214.526 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2752.900S 2018-02-24T19:23:22.000+01:00 -14.06807 -14.05549 -14.01764 -14.00041 -9.97129 -9.94678 -9.92816 -9.92810 -9.92242 -9.91934 -9.91764 -9.91172 -9.90785 -9.89732 -9.89731 -9.89536 -9.89440 -9.89314 -0.99219 -0.86772 -0.82113 -0.78820 -0.72674 -0.72076 -0.69756 -0.68530 -0.65476 -0.63916 -0.62902 -0.57067 -0.56771 -0.55577 -0.54252 -0.52315 -0.49619 -0.47241 -0.45659 -0.45074 -0.43038 -0.41886 -0.40434 -0.40111 -0.39703 -0.38932 -0.38651 -0.38227 -0.36645 -0.36537 -0.35696 -0.35127 -0.34779 -0.34493 -0.33540 -0.31818 -0.30934 -0.30739 -0.29616 -0.28742 -0.28217 -0.27798 -0.26927 -0.26671 -0.21658 -0.21359 -0.20248 -0.17843 -0.07059 -0.02184 -0.00583 0.07040 0.07923 0.08178 0.08576 0.09551 0.09649 0.10132 0.10809 0.10844 0.11373 0.11799 0.12181 0.13140 0.13515 0.14105 0.14142 0.14697 0.15235 0.15846 0.16316 0.16503 0.17156 0.17300 0.18507 0.19171 0.19356 0.19863 0.19942 0.20234 0.20721 0.20880 0.22096 0.23075 0.23453 0.23836 0.24496 0.24867 0.26100 0.27272 0.27979 0.28101 0.28804 0.28956 0.29960 0.30583 0.31538 0.32593 0.32948 0.33737 0.34204 0.34936 0.35312 0.35953 0.37180 0.37992 0.38141 0.38705 0.39372 0.40183 0.41118 0.41354 0.42901 0.42954 0.43206 0.43737 0.44546 0.45341 0.46377 0.46479 0.47838 0.48065 0.49137 0.49990 0.50734 0.51660 0.53656 0.54288 0.55646 0.56726 0.59681 0.62324 0.62636 0.65275 0.65849 0.66253 0.70129 0.71449 0.73936 0.76696 0.78412 0.81962 0.82297 0.83283 0.84045 0.86625 0.88352 0.90508 0.93389 0.93668 0.94818 0.97354 0.99019 0.99474 1.00371 1.01420 1.02747 1.03424 1.04844 1.07244 1.09682 1.10077 1.10737 1.11018 1.13120 1.14213 1.14796 1.15445 1.16771 1.17617 1.18457 1.19245 1.20921 1.23257 1.27257 1.29978 1.35097 1.37029 1.37815 1.40325 1.44112 1.47330 1.52136 1.57716 22.28970 22.46884 22.53617 22.55013 22.58082 22.60859 22.61269 22.62244 22.64856 22.66335 22.66909 22.68543 22.71646 22.79794 31.40387 31.51144 31.53505 31.55622 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 N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.084837 -0.224569 -0.063033 -0.107263 -0.362236 -0.359386 -0.386876 -0.392548 -0.399692 -0.367074 0.338783 -0.079722 -0.531232 0.409816 0.377319 -0.506537 -0.821077 -0.813915 0.209090 0.180277 0.181007 0.238777 0.203721 0.195215 0.198870 0.207972 0.191470 0.217337 0.234067 0.224273 0.261259 0.256966 0.233413 0.227398 0.227491 0.224297 0.224942 0.236238 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 N N N N C C C C C C C C C C C C C C -0.084837 -0.224569 -0.063033 -0.107263 0.027131 0.060399 0.012059 0.014294 0.009115 0.091266 0.338783 -0.079722 -0.269974 0.409816 0.377319 -0.249571 -0.132776 -0.128437 0.00000 -6.59793151e-01 -1.91510845e+00 -4.44921295e-01 2.18671318e+02 -1.48637890e+01 1.88222575e+02 1.79112528e+01 7.42510038e+00 1.25986039e+02 -10.5026 -5.8383 -0.0006 0.0007 0.0008 12.9599 20.6965 29.2313 42.9417 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4578 27.5682 42.7067 103.6810 117.9636 124.8497 138.2901 185.4872 199.4906 229.6374 238.4900 287.1946 300.5816 304.7260 335.0877 355.6104 361.0705 378.6773 434.1185 439.3174 448.3263 461.3176 464.6991 554.1661 569.7930 622.1519 654.3968 710.1481 722.3610 752.2618 755.6003 804.2444 811.8980 840.2576 850.1905 857.6586 859.8143 888.2430 890.0491 924.3297 956.5827 991.1504 999.0587 1004.1022 1032.2149 1044.3036 1048.1910 1052.6757 1061.6326 1099.4288 1106.7274 1125.2298 1131.2415 1151.5710 1158.8995 1179.4459 1202.4278 1227.0326 1246.1156 1257.8183 1261.4117 1267.7794 1292.0497 1302.5062 1331.4804 1340.2975 1341.1998 1351.1194 1362.4813 1378.3189 1393.0661 1394.7227 1398.9965 1406.9086 1442.5563 1449.9296 1460.3209 1461.1515 1461.4624 1464.7080 1467.0653 1472.5268 1476.0107 1482.5824 1484.6213 1494.7297 1580.4004 1639.4406 2839.8063 2852.0029 2915.1316 2969.0813 2970.2813 2970.7769 2986.2900 2990.0462 3014.5873 3017.6049 3036.7945 3041.5414 3043.8546 3047.4691 3049.4870 3058.1580 3084.4970 3087.8272 3155.1187 3160.2604 3.1699 3.7192 3.9398 3.2423 1.5100 2.3309 2.3684 1.2974 2.3458 3.1947 1.9428 2.9811 2.4935 2.4709 4.4141 4.7730 2.9157 1.7771 2.7793 4.3941 3.4657 3.0467 4.5407 2.1004 2.9620 7.7072 4.2874 4.8909 5.3657 4.0728 3.8852 1.5076 4.5081 3.7975 2.6029 1.4747 1.4543 1.4152 3.5249 2.7520 1.3102 2.4924 1.4233 1.5768 1.4490 1.9561 2.5137 1.6340 3.3007 1.4878 2.3585 2.4965 2.2434 1.2944 2.4820 3.5421 5.3066 1.9942 1.8836 1.4189 1.8198 1.2068 1.3249 1.4955 1.2996 1.6059 1.4919 1.4964 2.1046 1.8340 1.7237 1.7002 1.5118 1.4052 1.6846 1.0948 1.1753 1.2400 1.1483 1.4797 1.0878 1.0994 1.0469 1.1148 1.2373 2.1188 8.3325 7.6038 1.0710 1.0703 1.0656 1.0630 1.0379 1.0381 1.0619 1.0614 1.0914 1.0898 1.0959 1.0969 1.0968 1.0913 1.1009 1.1036 1.0984 1.0977 1.0926 1.0928 0.0007 0.0017 0.0042 0.0205 0.0124 0.0214 0.0267 0.0263 0.0550 0.0993 0.0651 0.1449 0.1327 0.1352 0.2920 0.3556 0.2240 0.1501 0.3086 0.4997 0.4104 0.3820 0.5777 0.3800 0.5666 1.7577 1.0818 1.4532 1.6496 1.3580 1.3069 0.5745 1.7508 1.5797 1.1085 0.6391 0.6335 0.6579 1.6452 1.3853 0.7064 1.4426 0.8370 0.9367 0.9096 1.2569 1.6272 1.0668 2.1918 1.0596 1.7020 1.8624 1.6915 1.0114 1.9640 2.9031 4.5205 1.7690 1.7233 1.3226 1.7060 1.1428 1.3032 1.4948 1.3575 1.6997 1.5812 1.6094 2.3018 2.0528 1.9709 1.9486 1.7433 1.6388 2.0654 1.3561 1.4767 1.5597 1.4451 1.8704 1.3794 1.4046 1.3438 1.4438 1.6068 2.7892 12.2619 12.0412 5.0888 5.1291 5.3353 5.5209 5.3949 5.3980 5.5796 5.5911 5.8436 5.8471 5.9548 5.9788 5.9873 5.9714 6.0316 6.0810 6.1573 6.1665 6.4082 6.4301 1.2364 1.3107 0.1098 2.7036 0.5391 0.5936 0.1029 0.3524 1.4572 0.3679 0.9382 1.4619 0.0711 6.2663 3.2921 3.6845 1.1376 2.9756 7.6160 1.5412 1.2921 0.2190 1.4582 0.6863 0.0669 1.5353 0.1773 16.1828 0.5198 2.4844 12.9223 0.3822 1.0609 13.2023 8.5604 9.8383 23.3295 10.5037 72.5316 26.7236 2.2218 45.2198 19.6318 1.0612 15.8697 2.0376 8.9208 0.0793 6.7580 3.7654 65.4976 5.7121 8.1278 6.8266 39.2316 1.5751 40.1234 7.3567 7.5417 3.0443 3.3879 7.7776 2.6041 13.1203 16.1893 46.8728 10.6564 2.7951 17.3138 0.3291 1.6132 8.1688 2.9155 27.2487 12.0814 7.0437 5.8777 12.9830 1.5187 14.1975 4.5418 12.0199 29.1639 7.4971 2.3081 40.6994 12.3011 10.4110 68.7958 134.1305 73.6401 43.9278 52.7617 20.5369 26.0095 26.9609 7.5539 70.7884 59.7535 39.7133 3.2362 34.1378 6.8320 96.5511 35.8175 6.0539 11.0276 3.4658 7 7 7 7 6 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