Gaussian 09 GINC-KIMIK2107 CBGUSER 000152076 EM64L-G09RevD.01 2-Sep-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 228.1685999999999 0 1 AuxInfo=1/0/N:13,14,15,7,8,9,10,11,12,16,17,18,4,5,6,1,2,3/E:(1,2,3)(4,5,6,7,8,9)(10,11,12)(13,14,15)(16,17,18)/CRV:10.3,11.3,12.3,13.2,14.2,15.2/rA:36NNNN2N2N2CCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s2;s2;s3;s3;s7s8;s9s10;s11s12;s1s4s5;s2s4s6;s3s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28578.inp" -scrdir="/scratch/" chk=000152076.chk nprocshared=8 mem=21GB #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 000152076 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 14 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 7 8 16 9 10 17 11 12 18 16 17 16 18 17 18 13 19 20 13 21 22 14 23 24 14 25 26 15 27 28 15 29 30 31 32 33 34 35 36 1.4233 1.423 1.4016 1.4231 1.4231 1.4016 1.4231 1.4231 1.4016 1.3523 1.3428 1.3524 1.3427 1.3427 1.3427 1.5319 1.0939 1.0925 1.5318 1.0925 1.0939 1.5318 1.094 1.0925 1.5319 1.0925 1.0938 1.5319 1.094 1.0924 1.5319 1.0924 1.0939 1.0954 1.0933 1.0954 1.0932 1.0954 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 9 9 10 11 11 12 16 16 17 1 1 1 13 13 19 1 1 1 13 13 21 2 2 2 14 14 23 2 2 2 14 14 25 3 3 3 15 15 27 3 3 3 15 15 29 7 7 7 8 8 31 9 9 9 10 10 33 11 11 11 12 12 35 1 1 4 2 2 4 3 3 5 1 1 1 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 8 16 16 10 17 17 12 18 18 17 18 18 13 19 20 19 20 20 13 21 22 21 22 22 14 23 24 23 24 24 14 25 26 25 26 26 15 27 28 27 28 28 15 29 30 29 30 30 8 31 32 31 32 32 10 33 34 33 34 34 12 35 36 35 36 36 4 5 5 4 6 6 5 6 6 95.1766 131.7456 131.7605 95.1783 131.752 131.7537 95.1823 131.7511 131.7493 114.1668 114.1589 113.3737 87.3296 112.3359 113.5834 115.368 115.5458 110.8541 87.3404 113.6394 112.2964 115.4971 115.4103 110.8404 87.3348 112.3477 113.5934 115.3558 115.5299 110.8572 87.3351 113.6609 112.2954 115.4754 115.4088 110.8474 87.3319 112.3491 113.5977 115.3543 115.532 110.8545 87.3321 113.6624 112.2972 115.4814 115.4034 110.8464 86.6172 114.1718 115.521 114.1745 115.5117 109.4559 86.6161 114.1656 115.5196 114.1706 115.516 109.4621 86.6169 114.1662 115.5218 114.1677 115.516 109.4617 117.475 117.4854 125.0395 116.6868 116.6871 126.6261 116.6738 116.6914 126.6349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 16 16 16 7 7 7 16 16 16 7 7 8 8 10 10 10 17 17 17 9 9 9 17 17 17 9 9 10 10 12 12 12 18 18 18 11 11 11 18 18 18 11 11 12 12 17 17 16 16 18 18 16 16 18 18 17 17 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 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 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 16 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 17 17 17 17 11 11 11 11 11 11 12 12 12 12 12 12 18 18 18 18 16 16 17 17 16 16 18 18 17 17 18 18 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 13 19 20 13 19 20 13 21 22 13 21 22 4 5 4 5 14 23 24 14 23 24 14 25 26 14 25 26 4 6 4 6 15 27 28 15 27 28 15 29 30 15 29 30 5 6 5 6 1 5 2 6 1 4 3 6 2 4 3 5 8 31 32 8 31 32 8 31 32 7 31 32 7 31 32 7 31 32 10 33 34 10 33 34 10 33 34 9 33 34 9 33 34 9 33 34 12 35 36 12 35 36 12 35 36 11 35 36 11 35 36 11 35 36 14.7242 -101.6686 131.5117 -177.5454 66.0617 -60.758 -14.7246 -131.4727 101.7131 177.548 60.7998 -66.0144 179.9954 0.0198 -16.4877 163.5368 14.7238 -101.6598 131.4978 -177.5411 66.0753 -60.7671 -14.7233 -131.4486 101.7103 177.5419 60.8166 -66.0244 0.0018 179.9655 163.5271 -16.5093 14.726 -101.6548 131.5017 -177.5453 66.0739 -60.7696 -14.7258 -131.4567 101.7009 177.5451 60.8143 -66.0282 -179.9942 0.0325 -16.4764 163.5503 -179.9728 0.0007 179.9491 -0.0104 179.9681 -0.0054 -179.9494 0.0208 -179.9366 0.023 179.9415 -0.0287 -13.6247 101.4075 -130.3604 99.8869 -145.0809 -16.8489 -128.5618 -13.5296 114.7024 13.6271 -101.4025 130.3716 128.624 13.5944 -114.6315 -99.8523 145.1181 16.8922 -13.6245 101.402 -130.3642 99.9009 -145.0726 -16.8388 -128.5727 -13.5462 114.6876 13.6251 -101.3966 130.3682 128.6398 13.6181 -114.6171 -99.8503 145.128 16.8928 -13.6264 101.3973 -130.3669 99.8989 -145.0774 -16.8416 -128.5783 -13.5546 114.6812 13.6267 -101.3956 130.3727 128.6426 13.6203 -114.6114 -99.8484 145.1294 16.8976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9279 LenP2D= 29774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.15D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00656 0.00656 0.01134 0.01460 0.01461 0.01671 0.01675 0.01789 0.02108 0.02336 0.02424 0.02439 0.02717 0.02721 0.02725 0.03846 0.04171 0.04207 0.04394 0.04728 0.04749 0.04752 0.04753 0.04950 0.04951 0.05051 0.05059 0.05061 0.05115 0.05730 0.05731 0.05735 0.06260 0.06261 0.06329 0.06598 0.06667 0.06735 0.07728 0.07965 0.07974 0.07976 0.08147 0.08161 0.08162 0.08405 0.08407 0.08518 0.08542 0.08547 0.17976 0.22202 0.22238 0.22702 0.24707 0.24741 0.24965 0.24993 0.25000 0.25001 0.25050 0.25426 0.27873 0.27891 0.27893 0.27976 0.28242 0.28250 0.34172 0.34192 0.34197 0.34356 0.34359 0.34362 0.34365 0.34371 0.34380 0.34443 0.34448 0.34523 0.34528 0.34530 0.34532 0.34533 0.34657 0.35085 0.36372 0.39340 0.39352 0.39725 0.39730 0.39748 0.45043 0.45355 0.45552 0.50760 0.51507 0.54766 0.55607 0.56527 0.56725 RFO step: Lambda=-1.29333303D-06. 1 2 3 0.00154675 0.00000316 0.00000000 0.00001256 0.00001249 0.00001249 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 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 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 2.79662 2.79677 2.57563 2.79671 2.79694 2.57565 2.79673 2.79689 2.57567 2.60158 2.60170 2.60165 2.60165 2.60159 2.60166 2.97714 2.08858 2.08795 2.97722 2.08790 2.08856 2.97715 2.08851 2.08793 2.97714 2.08789 2.08853 2.97709 2.08853 2.08792 2.97724 2.08788 2.08852 2.07974 2.07973 2.07963 2.07970 2.07962 2.07971 1.67234 2.30453 2.30256 1.67230 2.30468 2.30303 1.67232 2.30514 2.30252 1.98301 1.98298 1.98288 1.53405 1.98402 1.98596 2.02140 2.02347 1.89652 1.53397 1.98631 1.98355 2.02334 2.02174 1.89650 1.53406 1.98400 1.98600 2.02158 2.02325 1.89654 1.53399 1.98602 1.98390 2.02303 2.02209 1.89641 1.53406 1.98429 1.98569 2.02176 2.02313 1.89650 1.53396 1.98658 1.98339 2.02317 2.02186 1.89647 1.54267 1.99663 1.99872 1.99651 1.99896 1.91025 1.54275 1.99695 1.99839 1.99671 1.99859 1.91034 1.54274 1.99676 1.99836 1.99684 1.99868 1.91035 2.03851 2.03893 2.20574 2.03875 2.03857 2.20586 2.03837 2.03892 2.20588 0.01273 -2.03577 2.06388 3.06750 1.01901 -1.16453 -0.01273 -2.06376 2.03602 -3.06765 1.16450 -1.01890 -3.08415 0.05644 -0.05876 3.08183 0.01030 -2.03839 2.06122 3.07194 1.02325 -1.16033 -0.01030 -2.06095 2.03891 -3.07206 1.16048 -1.02285 0.05494 -3.08793 3.08948 -0.05339 0.01039 -2.03857 2.06112 3.07164 1.02269 -1.16081 -0.01039 -2.06128 2.03845 -3.07183 1.16046 -1.02299 -3.09256 0.05436 -0.05848 3.08844 -3.13730 0.00540 3.13665 -0.00353 3.13807 -0.00464 -3.13386 0.00182 -3.13896 0.00121 3.13541 -0.00027 -0.01190 2.01549 -2.04242 2.00185 -2.25395 -0.02867 -2.02823 -0.00084 2.22444 0.01190 -2.01560 2.04220 2.02855 0.00105 -2.22434 -2.00134 2.25434 0.02896 -0.00963 2.01808 -2.03971 2.00413 -2.25135 -0.02595 -2.02597 0.00174 2.22714 0.00963 -2.01829 2.03953 2.02591 -0.00202 -2.22738 -2.00408 2.25119 0.02582 -0.00971 2.01810 -2.03989 2.00441 -2.25096 -0.02577 -2.02567 0.00214 2.22734 0.00971 -2.01802 2.03958 2.02663 -0.00111 -2.22668 -2.00336 2.25209 0.02651 0.00004 0.00002 0.00004 0.00002 -0.00001 0.00006 0.00003 0.00000 0.00006 0.00009 0.00006 0.00005 0.00009 0.00013 0.00010 0.00006 0.00002 -0.00003 0.00005 -0.00002 0.00002 0.00007 0.00001 -0.00002 0.00006 -0.00002 0.00001 0.00007 0.00001 -0.00003 0.00006 -0.00002 0.00001 0.00000 -0.00004 0.00000 -0.00005 0.00001 -0.00005 0.00004 -0.00013 0.00010 0.00004 -0.00013 0.00010 0.00003 -0.00016 0.00013 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00004 0.00003 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00003 0.00003 0.00000 0.00000 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0.00194 0.00048 0.00066 0.00038 -0.00210 -0.00193 -0.00221 -0.00196 -0.00148 0.00162 0.00209 -0.00054 -0.00067 -0.00083 0.00217 0.00204 0.00188 0.00054 0.00067 0.00045 -0.00202 -0.00190 -0.00212 0.00050 -0.00128 0.00406 0.00227 0.00014 -0.00044 0.00029 -0.00024 -0.00010 0.00048 -0.00183 0.00015 0.00023 0.00076 0.00127 -0.00071 0.00018 0.00052 0.00081 0.00013 0.00047 0.00076 0.00016 0.00050 0.00079 -0.00018 -0.00036 -0.00068 -0.00061 -0.00079 -0.00111 -0.00049 -0.00068 -0.00100 0.00046 0.00069 0.00107 0.00047 0.00071 0.00109 0.00032 0.00056 0.00094 -0.00046 -0.00069 -0.00092 -0.00102 -0.00126 -0.00148 -0.00095 -0.00119 -0.00142 0.00051 0.00072 0.00109 0.00058 0.00080 0.00117 0.00046 0.00068 0.00105 -0.00051 -0.00063 -0.00088 -0.00108 -0.00121 -0.00145 -0.00094 -0.00107 -0.00131 -0.00012 -0.00013 -0.00006 -0.00020 -0.00020 -0.00003 -0.00017 -0.00021 -0.00003 -0.00001 -0.00022 -0.00014 -0.00009 -0.00006 -0.00017 0.00044 0.00003 -0.00002 0.00041 -0.00005 0.00008 0.00046 0.00004 0.00001 0.00045 -0.00004 0.00007 0.00043 0.00003 0.00000 0.00045 -0.00003 0.00009 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00025 -0.00082 0.00073 0.00032 -0.00090 0.00074 0.00031 -0.00103 0.00086 0.00011 0.00011 0.00004 -0.00006 0.00001 0.00015 -0.00013 -0.00001 0.00004 -0.00005 0.00012 0.00000 0.00007 -0.00034 0.00017 -0.00008 0.00010 0.00022 -0.00016 0.00000 -0.00005 -0.00008 0.00000 0.00019 0.00004 -0.00035 0.00017 -0.00008 0.00019 0.00009 -0.00016 0.00001 -0.00003 -0.00008 -0.00005 0.00025 0.00007 -0.00037 0.00015 -0.00014 0.00003 -0.00009 0.00006 -0.00015 0.00021 -0.00015 0.00008 -0.00010 0.00004 -0.00018 0.00022 -0.00015 0.00004 -0.00005 0.00002 -0.00019 0.00024 0.00021 -0.00006 -0.00015 -0.00005 0.00010 -0.00005 0.00025 -0.00019 -0.00005 0.00011 0.00029 0.00010 0.00208 0.00226 0.00207 -0.00011 -0.00018 -0.00051 -0.00196 -0.00203 -0.00237 -0.00259 0.00025 -0.00002 0.00282 0.00000 0.00020 0.00000 0.00198 0.00218 0.00198 0.00000 -0.00001 -0.00039 -0.00187 -0.00187 -0.00226 -0.00167 -0.00205 0.00092 0.00055 0.00008 0.00026 0.00006 0.00196 0.00214 0.00195 -0.00008 -0.00011 -0.00048 -0.00182 -0.00186 -0.00223 0.00126 -0.00253 0.00372 -0.00008 0.00157 -0.00157 0.00025 0.00066 -0.00228 0.00087 -0.00331 0.00089 0.00121 0.00079 0.00256 -0.00164 -0.00010 -0.00010 0.00016 -0.00015 -0.00015 0.00011 -0.00024 -0.00023 0.00002 0.00010 0.00012 -0.00010 0.00022 0.00024 0.00002 0.00020 0.00022 0.00000 0.00000 -0.00002 0.00029 0.00004 0.00002 0.00033 -0.00020 -0.00022 0.00009 0.00000 -0.00003 -0.00022 -0.00004 -0.00007 -0.00026 -0.00011 -0.00013 -0.00033 -0.00007 -0.00011 0.00023 0.00007 0.00003 0.00036 -0.00012 -0.00016 0.00017 0.00007 0.00009 -0.00010 -0.00002 0.00000 -0.00019 -0.00010 -0.00007 -0.00026 2.79649 2.79664 2.57557 2.79652 2.79674 2.57562 2.79656 2.79668 2.57564 2.60157 2.60148 2.60151 2.60156 2.60152 2.60148 2.97758 2.08861 2.08793 2.97763 2.08784 2.08864 2.97761 2.08855 2.08794 2.97759 2.08785 2.08860 2.97753 2.08857 2.08793 2.97769 2.08785 2.08860 2.07973 2.07971 2.07962 2.07968 2.07962 2.07968 1.67259 2.30371 2.30330 1.67261 2.30378 2.30377 1.67263 2.30411 2.30338 1.98312 1.98309 1.98291 1.53399 1.98403 1.98611 2.02126 2.02346 1.89656 1.53392 1.98643 1.98355 2.02340 2.02140 1.89667 1.53397 1.98410 1.98622 2.02142 2.02324 1.89649 1.53391 1.98601 1.98409 2.02307 2.02174 1.89658 1.53398 1.98447 1.98577 2.02161 2.02314 1.89647 1.53388 1.98652 1.98363 2.02324 2.02149 1.89662 1.54253 1.99667 1.99863 1.99657 1.99881 1.91046 1.54259 1.99703 1.99829 1.99675 1.99841 1.91057 1.54260 1.99680 1.99831 1.99687 1.99849 1.91058 2.03872 2.03887 2.20559 2.03870 2.03867 2.20581 2.03862 2.03873 2.20583 0.01284 -2.03548 2.06398 3.06958 1.02127 -1.16246 -0.01284 -2.06394 2.03551 -3.06961 1.16247 -1.02127 -3.08674 0.05669 -0.05878 3.08465 0.01030 -2.03819 2.06121 3.07392 1.02543 -1.15835 -0.01030 -2.06095 2.03851 -3.07392 1.15861 -1.02511 0.05327 -3.08998 3.09040 -0.05285 0.01046 -2.03831 2.06118 3.07361 1.02483 -1.15886 -0.01046 -2.06139 2.03797 -3.07366 1.15860 -1.02522 -3.09130 0.05183 -0.05476 3.08837 -3.13573 0.00383 3.13689 -0.00286 3.13579 -0.00377 -3.13717 0.00272 -3.13776 0.00200 3.13797 -0.00192 -0.01200 2.01539 -2.04226 2.00169 -2.25410 -0.02857 -2.02846 -0.00107 2.22446 0.01200 -2.01548 2.04210 2.02877 0.00129 -2.22431 -2.00115 2.25456 0.02895 -0.00963 2.01806 -2.03942 2.00417 -2.25133 -0.02562 -2.02616 0.00153 2.22723 0.00963 -2.01832 2.03931 2.02587 -0.00208 -2.22764 -2.00418 2.25105 0.02549 -0.00978 2.01800 -2.03966 2.00448 -2.25093 -0.02540 -2.02580 0.00198 2.22751 0.00978 -2.01793 2.03949 2.02661 -0.00110 -2.22687 -2.00346 2.25201 0.02625 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000041 0.006189 0.001547 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.903299e-06 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 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 7 8 16 9 10 17 11 12 18 16 17 16 18 17 18 13 19 20 13 21 22 14 23 24 14 25 26 15 27 28 15 29 30 31 32 33 34 35 36 1.4799 1.48 1.363 1.48 1.4801 1.363 1.48 1.4801 1.363 1.3767 1.3768 1.3767 1.3767 1.3767 1.3767 1.5754 1.1052 1.1049 1.5755 1.1049 1.1052 1.5754 1.1052 1.1049 1.5754 1.1049 1.1052 1.5754 1.1052 1.1049 1.5755 1.1049 1.1052 1.1006 1.1005 1.1005 1.1005 1.1005 1.1005 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 7 7 8 9 9 10 11 11 12 16 16 17 1 1 1 13 13 19 1 1 1 13 13 21 2 2 2 14 14 23 2 2 2 14 14 25 3 3 3 15 15 27 3 3 3 15 15 29 7 7 7 8 8 31 9 9 9 10 10 33 11 11 11 12 12 35 1 1 4 2 2 4 3 3 5 1 1 1 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 8 16 16 10 17 17 12 18 18 17 18 18 13 19 20 19 20 20 13 21 22 21 22 22 14 23 24 23 24 24 14 25 26 25 26 26 15 27 28 27 28 28 15 29 30 29 30 30 8 31 32 31 32 32 10 33 34 33 34 34 12 35 36 35 36 36 4 5 5 4 6 6 5 6 6 95.818 132.0401 131.9273 95.8155 132.0484 131.954 95.8168 132.0749 131.9246 113.6183 113.6165 113.6104 87.8946 113.6758 113.7872 115.8176 115.9364 108.6627 87.8901 113.807 113.6491 115.9287 115.8372 108.6615 87.8949 113.6748 113.7896 115.8279 115.9235 108.6636 87.8909 113.7905 113.6691 115.9111 115.8573 108.6564 87.8953 113.6913 113.7715 115.8385 115.9169 108.6614 87.8894 113.8224 113.6397 115.9191 115.8439 108.6598 88.3886 114.3987 114.5183 114.3918 114.5319 109.4491 88.393 114.4166 114.4993 114.4033 114.5108 109.4546 88.3927 114.4058 114.4974 114.4107 114.5162 109.4547 116.7981 116.8221 126.3797 116.8119 116.8016 126.3865 116.7898 116.8215 126.3879 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 8 8 8 16 16 16 7 7 7 16 16 16 7 7 8 8 10 10 10 17 17 17 9 9 9 17 17 17 9 9 10 10 12 12 12 18 18 18 11 11 11 18 18 18 11 11 12 12 17 17 16 16 18 18 16 16 18 18 17 17 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 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 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 16 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 17 17 17 17 11 11 11 11 11 11 12 12 12 12 12 12 18 18 18 18 16 16 17 17 16 16 18 18 17 17 18 18 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 13 19 20 13 19 20 13 21 22 13 21 22 4 5 4 5 14 23 24 14 23 24 14 25 26 14 25 26 4 6 4 6 15 27 28 15 27 28 15 29 30 15 29 30 5 6 5 6 1 5 2 6 1 4 3 6 2 4 3 5 8 31 32 8 31 32 8 31 32 7 31 32 7 31 32 7 31 32 10 33 34 10 33 34 10 33 34 9 33 34 9 33 34 9 33 34 12 35 36 12 35 36 12 35 36 11 35 36 11 35 36 11 35 0.7291 -116.6409 118.2516 175.7547 58.3847 -66.7228 -0.7291 -118.2445 116.6555 -175.7635 66.721 -58.3789 -176.7086 3.234 -3.3669 176.5757 0.5902 -116.7912 118.0989 176.0091 58.6277 -66.4822 -0.5902 -118.0835 116.8207 -176.0159 66.4909 -58.6049 3.1478 -176.9256 177.0143 -3.0592 0.5951 -116.8012 118.0934 175.9923 58.5959 -66.5095 -0.5951 -118.1025 116.7949 -176.0031 66.4895 -58.6132 -177.1907 3.1145 -3.3505 176.9547 -179.754 0.3096 179.7166 -0.202 179.798 -0.2656 -179.5572 0.1044 -179.8494 0.0692 179.6458 -0.0157 -0.6817 115.4792 -117.0218 114.6973 -129.1419 -1.6428 -116.2088 -0.048 127.451 0.6816 -115.4856 117.0093 116.2273 0.0601 -127.4451 -114.6686 129.1642 1.6591 -0.5518 115.6273 -116.8668 114.8281 -128.9928 -1.4869 -116.0793 0.0998 127.6057 0.5518 -115.6397 116.8562 116.0759 -0.1156 -127.6197 -114.8251 128.9834 1.4793 -0.5564 115.6288 -116.8769 114.8443 -128.9705 -1.4762 -116.0624 0.1228 127.617 0.5564 -115.6243 116.8596 116.1172 -0.0635 -127.5796 -114.7842 129.0352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1685999999999 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0.24874 -0.1494 -0.0004 -0.6659 0.6825 -91.9928 -92.7568 -104.2843 -0.0058 0.0140 0.0057 4.3519 3.5878 -7.9397 -0.0058 0.0140 0.0057 -41.0985 -0.2925 1.2741 37.9695 0.2907 0.3516 -0.1075 -0.0030 0.3996 -0.0236 -3506.6306 -3497.2860 -171.3749 -0.0275 4.6824 -0.0533 2.5415 0.0480 0.0240 -1168.0860 -617.2612 -613.9000 -2.4438 -4.4080 -0.0041 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1685999999999 AuxInfo=1/0/N:13,14,15,7,8,9,10,11,12,16,17,18,4,5,6,1,2,3/E:(1,2,3)(4,5,6,7,8,9)(10,11,12)(13,14,15)(16,17,18)/CRV:10.3,11.3,12.3,13.2,14.2,15.2/rA:36NNNN2N2N2CCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s2;s2;s3;s3;s7s8;s9s10;s11s12;s1s4s5;s2s4s6;s3s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.664853 0.000000 4.664886 4.665002 0.000000 2.333429 2.333666 4.112080 0.000000 2.333764 4.112115 2.333374 2.457454 0.000000 4.112251 2.333486 2.333774 2.457553 2.457578 0.000000 1.479905 6.089237 5.180985 3.776695 2.978738 5.220488 0.000000 1.479988 5.178176 6.088552 2.976081 3.776505 5.218600 2.196480 0.000000 5.180937 1.479957 6.089506 2.978707 5.220414 3.776907 6.658806 5.281517 0.000000 6.088951 1.480075 5.179004 3.776790 5.219029 2.976618 7.478629 6.656323 2.196541 0.000000 6.089756 5.181940 1.479966 5.221019 3.777035 2.979424 6.659232 7.478747 6.660054 5.283350 0.000000 5.178126 6.088797 1.480051 5.218465 2.975924 3.776699 5.281472 6.655940 7.478530 6.657076 2.196552 0.000000 2.121510 6.585530 6.587132 4.283077 4.284625 6.231765 1.575434 1.575476 6.819462 8.049872 8.051808 6.818779 0.000000 6.587243 2.121554 6.586118 4.284701 6.231905 4.283428 8.051463 6.818912 1.575439 1.575435 6.821157 8.050275 8.334583 0.000000 6.585722 6.587835 2.121547 6.231977 4.283110 4.285097 6.819587 8.049710 8.052251 6.820510 1.575410 1.575488 8.334645 8.335964 0.000000 1.362964 3.550628 3.550461 1.376695 1.376736 2.749289 2.597930 2.596869 4.350592 4.896672 4.897695 4.347953 3.483219 5.598683 5.597616 0.000000 3.550527 1.362975 3.550624 1.376760 2.749142 1.376700 4.897188 4.348074 2.598071 2.597228 4.351295 4.896298 5.597448 3.483420 5.598939 2.304234 0.000000 3.550702 3.550476 1.362983 2.749108 1.376734 1.376737 4.350617 4.896226 4.897242 4.348576 2.598353 2.596918 5.598509 5.597700 3.483412 2.304223 2.304115 0.000000 2.173768 6.466232 5.065343 4.239483 3.076156 5.385595 1.105229 2.971425 7.130356 7.789894 6.511639 4.990765 2.284765 8.455851 6.527839 3.003386 5.228651 4.399684 0.000000 2.174847 6.530563 5.132199 4.290644 3.134063 5.458596 1.104897 2.984516 7.200202 7.873684 6.597487 5.065921 2.285925 8.541963 6.617362 3.048560 5.293794 4.469244 1.795512 0.000000 2.175135 5.127996 6.529837 3.130170 4.290787 5.456045 2.984590 1.104868 5.064020 6.593962 7.873463 7.197817 2.285848 6.615665 8.540279 3.047408 4.465283 5.292972 3.917303 3.499595 0.000000 2.173513 5.061532 6.463679 3.073170 4.237532 5.382117 2.971317 1.105220 4.990452 6.507411 7.788658 7.125601 2.285031 6.526310 8.452649 3.001421 4.396380 5.225627 3.463506 3.917148 1.795468 0.000000 5.067632 2.173773 6.468358 3.078386 5.387517 4.241198 6.512531 4.992126 1.105193 2.972621 7.133753 7.791513 6.528604 2.284865 8.458687 4.402419 3.004759 5.230271 6.907145 7.199662 4.895773 4.485736 0.000000 5.129778 2.174913 6.528844 3.131804 5.456468 4.289314 6.595829 5.064667 1.104886 2.983412 7.199121 7.871621 6.616425 2.285767 8.540450 4.466423 3.047462 5.292227 7.220091 7.059300 4.624964 4.896077 1.795485 0.000000 6.527164 2.175008 5.127971 4.288381 5.454461 3.129844 7.871122 7.195489 2.983278 1.104861 5.065253 6.594057 8.538103 2.285596 6.616782 5.290320 3.046363 4.464760 8.233750 8.123678 7.055527 7.192673 3.917185 3.496226 0.000000 6.467546 2.173816 5.063683 4.240786 5.385012 3.074821 7.791143 7.129033 2.972811 1.105203 4.993340 6.509529 8.455504 2.285220 6.529053 5.229577 3.003338 4.398308 7.952082 8.237292 7.219276 6.902875 3.467078 3.917427 1.795391 0.000000 6.471073 5.068428 2.173988 5.389710 4.242910 3.078945 7.134697 7.793786 6.514360 4.993860 1.105204 2.972850 8.460091 6.530506 2.284974 5.233129 4.403482 3.005246 6.910191 7.225243 8.239252 7.953426 6.911547 7.199349 4.896905 4.488549 0.000000 6.527152 5.131589 2.174699 5.456049 4.288177 3.132973 7.197047 7.870447 6.597226 5.067164 1.104882 2.983234 8.538799 6.618636 2.285659 5.290753 4.467289 3.047702 7.195589 7.057312 8.122609 8.232087 7.223431 7.057996 4.626938 4.899377 1.795465 0.000000 5.124399 6.527656 2.175369 5.452823 3.127572 4.288898 5.061259 6.590877 7.871014 7.196749 2.983683 1.104859 6.613015 8.538801 2.285737 4.461800 5.290158 3.046423 4.892307 4.623558 7.055337 7.213476 8.234911 8.121503 7.056149 7.195217 3.917670 3.496520 0.000000 5.064956 6.466210 2.173437 5.384992 3.075435 4.239769 4.993079 6.509739 7.790388 7.128746 2.972381 1.105195 6.528681 8.454957 2.285102 4.399545 5.228526 3.002492 4.486967 4.899412 7.197422 6.901969 7.953095 8.235028 7.218429 6.904011 3.466785 3.916944 1.795421 0.000000 2.893151 7.257263 7.259631 4.988996 4.991274 6.946000 2.263992 2.263946 7.435498 8.725831 8.728086 7.436111 1.100553 8.964687 8.965488 4.224116 6.302708 6.304487 3.091986 2.513323 2.513097 3.092231 7.222975 7.088115 9.134286 9.223955 9.228620 9.135041 7.086275 7.224738 0.000000 2.906362 7.220936 7.222273 4.964911 4.965949 6.905309 2.265439 2.265642 7.391241 8.671813 8.673807 7.390061 1.100543 8.905954 8.905868 4.207100 6.267505 6.268087 2.513650 3.086594 3.086639 2.514269 6.955058 7.271716 9.253139 8.990883 8.995730 9.254008 7.267600 6.954464 1.796942 0.000000 7.258972 2.894474 7.258029 4.990932 6.946022 4.989774 8.727728 7.435828 2.264169 2.264003 7.437109 8.726504 8.965387 1.100495 8.966108 6.303847 4.224793 6.303334 9.224584 9.138466 7.088437 7.222042 3.091541 2.513387 2.512924 3.091655 7.224539 7.090225 9.135447 9.223735 9.497864 9.604276 0.000000 7.223024 2.905026 7.221267 4.966322 6.905439 4.964696 8.673342 7.390478 2.265202 2.265338 7.393011 8.671910 8.905713 1.100530 8.907345 6.268953 4.206680 6.267257 8.991111 9.256814 7.270424 6.952483 2.513451 3.086950 3.086984 2.514160 6.957137 7.274205 9.253455 8.989822 9.603297 9.370918 1.796945 0.000000 7.255801 7.259885 2.894394 6.945132 4.988389 4.991487 7.434263 8.724509 8.728344 7.437617 2.264007 2.264137 8.963478 8.966851 1.100489 6.301558 6.304033 4.224761 7.221145 7.087595 9.135452 9.220214 9.227087 9.136515 7.089795 7.224832 3.091418 2.513051 2.513242 3.091858 9.496603 9.602215 9.499402 9.605859 0.000000 7.222694 7.223360 2.905088 6.906508 4.965472 4.966550 7.392654 8.672738 8.674420 7.392013 2.265156 2.265453 8.907229 8.907201 1.100533 6.268892 6.269309 4.206694 6.955681 7.273645 9.256126 8.988961 8.994496 9.255748 7.271570 6.955185 2.513577 3.086893 3.086982 2.514080 9.605568 9.372376 9.604721 9.372443 1.796944 0.000000 0.3667349 0.3666361 0.1853574 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= 207 208 208 208 208 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9235 LenP2D= 29489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.27D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 207 208 208 208 208 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -795.127160744989 -795.197832240987 -0.070671495998 -795.418837903183 -0.221005662196 -795.420303173334 -0.001465270151 -795.426286869023 -0.005983695689 -795.427406773625 -0.001119904602 -795.427438155336 -0.000031381710 -795.427440718103 -0.000002562767 -795.427430283219 0.000010434884 -795.427430586522 -0.000000303303 -795.427430579889 0.000000006633 -795.427430716857 -0.000000136969 -795.427430719719 -0.000000002862 -795.427430719906 -0.000000000187 -795.427430719923 -0.000000000017 -795.427430720 15 7.933514041082e+02 -4.496280974719e+03 1.585951774204e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905428. IVT= 161614 IEndB= 161614 NGot= 2818572288 MDV= 2543775909 LenX= 2543775909 LenY= 2543728812 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.87899757e-02 -1.64406747e-04 -2.62001448e-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 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.083031892 -0.000306034 0.004903127 -0.039660769 0.068896299 0.004989020 -0.040490964 -0.068469211 0.004953071 -0.020619818 -0.018368159 -0.000760154 -0.021576740 0.017717622 -0.000741695 0.026550267 0.000476051 -0.000739578 -0.005933777 0.034397675 0.011399760 -0.006501346 -0.037774952 0.006744100 -0.026600051 -0.022106518 0.011355226 0.035660168 0.013180950 0.006994216 0.032524136 -0.011972396 0.011299160 -0.029184604 0.024189194 0.006988181 -0.031170370 0.001300941 -0.010233077 0.014411725 -0.027555867 -0.010278307 0.016777321 0.026248393 -0.010244401 -0.044152047 0.000658473 -0.000850653 0.027813405 -0.050768344 -0.000875559 0.028912832 0.050250221 -0.000939486 -0.003335077 0.008737048 -0.005728278 0.000229431 0.009445272 0.002140470 -0.000072293 -0.009758276 -0.000775285 -0.003016272 -0.006224829 -0.008186530 -0.005948145 -0.007330263 -0.005735871 -0.008377394 -0.004545239 0.002145251 0.008490353 0.004820791 -0.000797599 0.007046639 0.000513879 -0.008350371 0.009301272 -0.001483652 -0.005739104 0.008145138 -0.004972974 0.002152769 -0.008444643 0.004992193 -0.000776023 -0.003960437 0.005822372 -0.008286830 0.000513456 -0.000515289 0.002997256 -0.005504548 0.000325234 -0.001656511 0.000229992 0.000657918 0.003029914 0.002529318 -0.004991229 -0.001694161 -0.000686871 -0.000170072 0.002996602 0.003068821 0.004682777 -0.001698651 0.083031892 0.020108941 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -795.465380892240 -795.465419216015 -0.000038323775 -795.465418990637 0.000000225378 -795.465419529862 -0.000000539226 -795.465419548061 -0.000000018199 -795.465419557521 -0.000000009460 -795.465419557654 -0.000000000133 -795.465419557713 -0.000000000060 -795.465419557699 0.000000000014 -795.465419558 9 7.918053844344e+02 -4.456672445893e+03 1.567398506526e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905428. IVT= 161614 IEndB= 161614 NGot= 2818572288 MDV= 2543775909 LenX= 2543775909 LenY= 2543728812 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= 23436 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|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 1.15916 0.83107 0.82303 0.67744 0.95488 0.93574 1.20189 0.04770 0.08356 0.39099 1.15916 0.83107 0.82303 0.67736 0.94052 0.95007 1.20185 0.07468 0.05668 0.39094 1.15916 0.83107 0.82303 0.67737 0.94048 0.95009 1.20185 0.07458 0.05675 0.39094 1.15964 0.83043 0.87159 0.74997 0.94479 1.05182 0.96562 0.01183 0.20984 0.34694 1.15964 0.83043 0.87159 0.74998 0.94485 1.05175 0.96562 0.01198 0.20968 0.34693 1.15964 0.83043 0.87158 0.75006 1.10526 0.89136 0.96559 0.30859 -0.08711 0.34690 1.17438 0.81428 0.74262 0.60867 0.77249 0.87277 0.96461 0.06488 0.08899 0.25163 1.17438 0.81428 0.74262 0.60868 0.77284 0.87239 0.96460 0.06496 0.08886 0.25170 1.17438 0.81428 0.74262 0.60861 0.90270 0.74247 0.96468 0.09377 0.06013 0.25177 1.17438 0.81428 0.74262 0.60862 0.79229 0.85286 0.96466 0.07212 0.08168 0.25195 1.17438 0.81428 0.74262 0.60860 0.79266 0.85249 0.96470 0.07220 0.08164 0.25192 1.17438 0.81428 0.74262 0.60862 0.90268 0.74246 0.96467 0.09370 0.06014 0.25183 1.17430 0.81429 0.72902 0.63544 0.89326 0.82019 0.93815 0.13725 0.08779 0.23788 1.17430 0.81429 0.72903 0.63539 0.83851 0.87496 0.93818 0.10013 0.12487 0.23775 1.17430 0.81429 0.72903 0.63540 0.83840 0.87507 0.93818 0.10012 0.12488 0.23775 1.17439 0.81432 0.78225 0.23055 0.87262 0.88793 0.79071 0.00146 0.20634 0.19928 1.17439 0.81432 0.78226 0.23055 0.88410 0.87643 0.79070 0.15513 0.05292 0.19927 1.17439 0.81432 0.78226 0.23057 0.88409 0.87643 0.79070 0.15536 0.05264 0.19929 0.51414 0.25450 0.51462 0.25326 0.51462 0.25321 0.51414 0.25448 0.51418 0.25440 0.51460 0.25328 0.51462 0.25326 0.51416 0.25431 0.51417 0.25434 0.51461 0.25328 0.51460 0.25323 0.51417 0.25440 0.51506 0.25539 0.51507 0.25560 0.51508 0.25535 0.51507 0.25562 0.51509 0.25534 0.51507 0.25562 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 N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.105446 -0.105356 -0.105336 -0.142461 -0.142453 -0.142304 -0.355325 -0.355307 -0.355402 -0.355446 -0.355496 -0.355376 -0.467579 -0.467413 -0.467411 0.040160 0.039944 0.039963 0.231355 0.232121 0.232171 0.231376 0.231418 0.232118 0.232118 0.231534 0.231489 0.232104 0.232167 0.231430 0.229551 0.229337 0.229567 0.229312 0.229572 0.229305 0.00000 3.84704452e-04 -2.03921339e-05 -1.44837073e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0010 -0.0001 -0.3681 0.3681 -88.7143 -88.7065 -105.1374 0.0004 0.0170 0.0039 5.4718 5.4796 -10.9514 0.0004 0.0170 0.0039 -40.9239 0.0437 4.0695 41.1672 -0.0422 0.6968 0.0624 0.0018 0.6906 -0.0111 -3525.4005 -3526.3496 -164.8272 -0.0086 1.3574 -0.0183 0.1742 0.5891 0.1525 -1175.3090 -625.8320 -625.9779 0.0046 -0.7840 -0.0004 0 -795.4654196 6.047E-9 1.048E-4 4.0681258,4.0739545,-8.1420803,0.0002687,0.0126486,0.0028656 C01 [X(C12H18N6)] 0.0003847 -0.0000204 -0.1448371 @ -0.000049759 -0.000138482 -0.000125006 0.000173905 -0.000005115 -0.000200979 -0.000127171 0.000165832 -0.000345746 -0.000034699 -0.000101578 0.000099126 -0.000087588 0.000064724 -0.000055378 0.000123933 0.000031260 -0.000163789 0.000043214 0.000136961 0.000102196 0.000003141 -0.000059783 0.000112864 -0.000130551 0.000003801 0.000110228 0.000023744 0.000044928 0.000042480 0.000073115 -0.000115984 0.000043647 -0.000034720 -0.000000623 0.000031414 -0.000138499 -0.000004181 -0.000028040 0.000078213 -0.000147144 -0.000020079 0.000080934 0.000140664 -0.000026879 0.000014289 0.000090364 -0.000274901 -0.000091971 -0.000068540 0.000099616 0.000084868 -0.000029859 0.000717107 0.000021236 -0.000007806 -0.000023967 -0.000004873 0.000004064 -0.000039744 0.000019579 -0.000000303 -0.000026181 -0.000014822 0.000003215 -0.000024600 -0.000004539 0.000013186 -0.000017015 -0.000004777 -0.000004725 -0.000032474 -0.000031000 0.000024906 -0.000013949 0.000016859 -0.000020241 -0.000011408 0.000005402 -0.000003536 -0.000010377 -0.000013101 -0.000013572 -0.000026200 -0.000007155 -0.000049864 -0.000010504 0.000012260 0.000041401 -0.000011225 0.000027576 0.000005552 0.000017117 0.000050776 -0.000009335 0.000016676 -0.000014633 0.000017326 0.000022283 -0.000017357 0.000052294 0.000022777 -0.000008107 -0.000018186 0.000025885 -0.000037725 -0.000041624 0.000025026 228.1685999999999 AuxInfo=1/0/N:13,14,15,7,8,9,10,11,12,16,17,18,4,5,6,1,2,3/E:(1,2,3)(4,5,6,7,8,9)(10,11,12)(13,14,15)(16,17,18)/CRV:10.3,11.3,12.3,13.2,14.2,15.2/rA:36NNNN2N2N2CCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s2;s2;s3;s3;s7s8;s9s10;s11s12;s1s4s5;s2s4s6;s3s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000152076 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H18N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1685999999999 0 1 AuxInfo=1/0/N:13,14,15,7,8,9,10,11,12,16,17,18,4,5,6,1,2,3/E:(1,2,3)(4,5,6,7,8,9)(10,11,12)(13,14,15)(16,17,18)/CRV:10.3,11.3,12.3,13.2,14.2,15.2/rA:36NNNN2N2N2CCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s2;s2;s3;s3;s7s8;s9s10;s11s12;s1s4s5;s2s4s6;s3s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29557.inp" -scrdir="/scratch/" chk=000152076-Freq.chk nprocshared=8 mem=21GB #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 000152076 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 14 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000720 0.000105 0.067659 0.028298 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.069343e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1302.0031318319 216 504 216 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 36 36 36 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 0 228.1685999999999 AuxInfo=1/0/N:13,14,15,7,8,9,10,11,12,16,17,18,4,5,6,1,2,3/E:(1,2,3)(4,5,6,7,8,9)(10,11,12)(13,14,15)(16,17,18)/CRV:10.3,11.3,12.3,13.2,14.2,15.2/rA:36NNNN2N2N2CCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s2;s2;s3;s3;s7s8;s9s10;s11s12;s1s4s5;s2s4s6;s3s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.664854 0.000000 4.664887 4.665002 0.000000 2.333430 2.333665 4.112080 0.000000 2.333765 4.112115 2.333374 2.457455 0.000000 4.112250 2.333486 2.333774 2.457553 2.457578 0.000000 1.479905 6.089237 5.180985 3.776696 2.978737 5.220488 0.000000 1.479988 5.178176 6.088551 2.976081 3.776505 5.218599 2.196480 0.000000 5.180937 1.479957 6.089506 2.978706 5.220414 3.776908 6.658806 5.281517 0.000000 6.088951 1.480075 5.179004 3.776789 5.219029 2.976618 7.478629 6.656322 2.196541 0.000000 6.089756 5.181940 1.479966 5.221018 3.777035 2.979423 6.659232 7.478746 6.660054 5.283349 0.000000 5.178126 6.088797 1.480051 5.218465 2.975924 3.776699 5.281472 6.655940 7.478529 6.657076 2.196553 0.000000 2.121509 6.585529 6.587132 4.283077 4.284624 6.231765 1.575434 1.575476 6.819461 8.049872 8.051808 6.818779 0.000000 6.587244 2.121555 6.586118 4.284701 6.231905 4.283429 8.051464 6.818912 1.575440 1.575436 6.821157 8.050275 8.334583 0.000000 6.585722 6.587835 2.121546 6.231977 4.283110 4.285097 6.819587 8.049709 8.052251 6.820509 1.575411 1.575488 8.334645 8.335965 0.000000 1.362964 3.550629 3.550461 1.376696 1.376736 2.749289 2.597930 2.596869 4.350592 4.896672 4.897695 4.347953 3.483218 5.598683 5.597616 0.000000 3.550527 1.362975 3.550624 1.376759 2.749142 1.376700 4.897188 4.348073 2.598072 2.597228 4.351295 4.896298 5.597447 3.483421 5.598939 2.304234 0.000000 3.550703 3.550477 1.362983 2.749108 1.376735 1.376737 4.350617 4.896226 4.897243 4.348576 2.598353 2.596917 5.598509 5.597701 3.483412 2.304223 2.304115 0.000000 2.173768 6.466232 5.065343 4.239484 3.076156 5.385595 1.105229 2.971424 7.130356 7.789894 6.511640 4.990765 2.284765 8.455852 6.527839 3.003386 5.228651 4.399684 0.000000 2.174846 6.530562 5.132199 4.290645 3.134062 5.458595 1.104897 2.984515 7.200202 7.873684 6.597487 5.065921 2.285925 8.541963 6.617362 3.048559 5.293793 4.469244 1.795513 0.000000 2.175135 5.127996 6.529837 3.130171 4.290788 5.456045 2.984591 1.104868 5.064020 6.593962 7.873463 7.197817 2.285848 6.615665 8.540279 3.047409 4.465283 5.292972 3.917303 3.499595 0.000000 2.173512 5.061532 6.463678 3.073170 4.237532 5.382116 2.971317 1.105220 4.990451 6.507410 7.788657 7.125601 2.285030 6.526310 8.452649 3.001421 4.396379 5.225626 3.463506 3.917147 1.795468 0.000000 5.067632 2.173773 6.468358 3.078385 5.387518 4.241198 6.512531 4.992125 1.105193 2.972621 7.133753 7.791513 6.528604 2.284865 8.458687 4.402419 3.004759 5.230271 6.907145 7.199661 4.895773 4.485736 0.000000 5.129778 2.174913 6.528845 3.131804 5.456469 4.289315 6.595829 5.064667 1.104886 2.983413 7.199121 7.871621 6.616426 2.285767 8.540450 4.466424 3.047462 5.292228 7.220092 7.059300 4.624964 4.896077 1.795484 0.000000 6.527164 2.175008 5.127971 4.288380 5.454461 3.129844 7.871122 7.195488 2.983278 1.104862 5.065252 6.594057 8.538103 2.285596 6.616782 5.290320 3.046363 4.464760 8.233750 8.123678 7.055527 7.192672 3.917185 3.496226 0.000000 6.467547 2.173817 5.063684 4.240786 5.385012 3.074822 7.791143 7.129033 2.972812 1.105203 4.993339 6.509529 8.455504 2.285221 6.529053 5.229578 3.003339 4.398308 7.952083 8.237292 7.219277 6.902875 3.467079 3.917428 1.795392 0.000000 6.471073 5.068428 2.173989 5.389710 4.242910 3.078946 7.134697 7.793786 6.514360 4.993859 1.105204 2.972850 8.460091 6.530507 2.284974 5.233129 4.403482 3.005246 6.910192 7.225243 8.239253 7.953425 6.911547 7.199349 4.896905 4.488548 0.000000 6.527152 5.131589 2.174699 5.456049 4.288177 3.132973 7.197047 7.870446 6.597226 5.067164 1.104881 2.983234 8.538799 6.618636 2.285658 5.290753 4.467289 3.047701 7.195589 7.057312 8.122610 8.232086 7.223431 7.057997 4.626938 4.899376 1.795464 0.000000 5.124399 6.527656 2.175368 5.452823 3.127571 4.288897 5.061258 6.590876 7.871014 7.196748 2.983684 1.104859 6.613014 8.538801 2.285738 4.461800 5.290157 3.046422 4.892307 4.623558 7.055337 7.213474 8.234910 8.121503 7.056149 7.195217 3.917670 3.496519 0.000000 5.064956 6.466209 2.173436 5.384992 3.075434 4.239768 4.993079 6.509738 7.790387 7.128745 2.972382 1.105195 6.528680 8.454958 2.285102 4.399545 5.228525 3.002492 4.486967 4.899412 7.197422 6.901968 7.953094 8.235028 7.218428 6.904011 3.466786 3.916944 1.795421 0.000000 2.893150 7.257262 7.259630 4.988996 4.991274 6.945999 2.263992 2.263946 7.435497 8.725830 8.728086 7.436111 1.100553 8.964687 8.965489 4.224116 6.302707 6.304487 3.091986 2.513323 2.513097 3.092230 7.222974 7.088115 9.134286 9.223955 9.228621 9.135041 7.086275 7.224738 0.000000 2.906362 7.220937 7.222273 4.964912 4.965949 6.905309 2.265439 2.265643 7.391241 8.671813 8.673807 7.390061 1.100543 8.905955 8.905869 4.207100 6.267505 6.268087 2.513649 3.086593 3.086640 2.514269 6.955058 7.271716 9.253139 8.990884 8.995731 9.254008 7.267599 6.954463 1.796942 0.000000 7.258973 2.894475 7.258030 4.990932 6.946023 4.989775 8.727729 7.435828 2.264170 2.264004 7.437109 8.726504 8.965388 1.100495 8.966108 6.303847 4.224794 6.303335 9.224585 9.138467 7.088437 7.222042 3.091541 2.513387 2.512924 3.091655 7.224539 7.090225 9.135447 9.223736 9.497864 9.604277 0.000000 7.223024 2.905026 7.221267 4.966321 6.905439 4.964696 8.673342 7.390477 2.265202 2.265338 7.393010 8.671909 8.905713 1.100529 8.907345 6.268953 4.206680 6.267257 8.991112 9.256813 7.270423 6.952483 2.513451 3.086950 3.086984 2.514160 6.957137 7.274204 9.253455 8.989821 9.603296 9.370919 1.796944 0.000000 7.255801 7.259885 2.894394 6.945132 4.988389 4.991487 7.434263 8.724509 8.728344 7.437617 2.264008 2.264138 8.963478 8.966851 1.100490 6.301559 6.304033 4.224761 7.221146 7.087596 9.135453 9.220213 9.227087 9.136516 7.089794 7.224832 3.091418 2.513051 2.513243 3.091859 9.496603 9.602215 9.499402 9.605859 0.000000 7.222694 7.223361 2.905088 6.906508 4.965472 4.966550 7.392654 8.672738 8.674420 7.392013 2.265156 2.265454 8.907229 8.907202 1.100533 6.268892 6.269310 4.206694 6.955682 7.273646 9.256126 8.988961 8.994496 9.255749 7.271570 6.955185 2.513577 3.086893 3.086983 2.514081 9.605568 9.372376 9.604721 9.372443 1.796944 0.000000 C12H18N6 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 0 228.1685999999999 AuxInfo=1/0/N:13,14,15,7,8,9,10,11,12,16,17,18,4,5,6,1,2,3/E:(1,2,3)(4,5,6,7,8,9)(10,11,12)(13,14,15)(16,17,18)/CRV:10.3,11.3,12.3,13.2,14.2,15.2/rA:36NNNN2N2N2CCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s2;s2;s3;s3;s7s8;s9s10;s11s12;s1s4s5;s2s4s6;s3s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3667349 0.3666361 0.1853574 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= 10440 NPrTT= 53082 LenC2= 9235 LenP2D= 29489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.27D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 206 206 206 208 208 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -795.203786501585 -795.249682035855 -0.045895534270 -795.440125866302 -0.190443830447 -795.442690607617 -0.002564741315 -795.464401335057 -0.021710727440 -795.465410259258 -0.001008924201 -795.465431474359 -0.000021215101 -795.465434871501 -0.000003397143 -795.465419491263 0.000015380238 -795.465419822566 -0.000000331303 -795.465419736194 0.000000086373 -795.465419930495 -0.000000194302 -795.465419933943 -0.000000003448 -795.465419934009 -0.000000000065 -795.465419934035 -0.000000000026 -795.465419934 15 7.918053752045e+02 -4.456672430881e+03 1.567398503910e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905788. IVT= 161974 IEndB= 161974 NGot= 2818572288 MDV= 2543775549 LenX= 2543775549 LenY= 2543728452 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 2818571708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754465. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.90D-15 1.00D-09 XBig12= 3.28D+02 7.84D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.90D-15 1.00D-09 XBig12= 1.24D+02 3.10D+00. 108 vectors produced by pass 2 Test12= 9.90D-15 1.00D-09 XBig12= 5.28D-01 8.17D-02. 108 vectors produced by pass 3 Test12= 9.90D-15 1.00D-09 XBig12= 3.44D-04 2.65D-03. 70 vectors produced by pass 4 Test12= 9.90D-15 1.00D-09 XBig12= 3.30D-08 1.73D-05. 12 vectors produced by pass 5 Test12= 9.90D-15 1.00D-09 XBig12= 3.90D-12 2.51D-07. 2 vectors produced by pass 6 Test12= 9.90D-15 1.00D-09 XBig12= 9.09D-16 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 516 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.323 -0.001 223.289 -0.011 -0.018 103.589 356.145 0.000 356.120 -0.049 -0.114 170.681 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1786.100S Sat Sep 2 12:56:57 2017 -14.00513 -14.00512 -14.00509 -13.96004 -13.96004 -13.96003 -9.97492 -9.97492 -9.97490 -9.92607 -9.92606 -9.92605 -9.92600 -9.92599 -9.92598 -9.90164 -9.90164 -9.90163 -0.92153 -0.88047 -0.88045 -0.84651 -0.78603 -0.78602 -0.69087 -0.69086 -0.67598 -0.62121 -0.61795 -0.61795 -0.56794 -0.56793 -0.53740 -0.48573 -0.48572 -0.47860 -0.47584 -0.44488 -0.44488 -0.44007 -0.43690 -0.43689 -0.37533 -0.36936 -0.36935 -0.35173 -0.34885 -0.34885 -0.34853 -0.33000 -0.32999 -0.32577 -0.31235 -0.31235 -0.31042 -0.29442 -0.29441 -0.29323 -0.28178 -0.27434 -0.27434 -0.18405 -0.18405 -0.17323 -0.16876 -0.16875 -0.00560 -0.00559 0.05825 0.06073 0.06076 0.07233 0.07234 0.08594 0.09300 0.09303 0.09718 0.10540 0.12917 0.13749 0.13754 0.15127 0.15128 0.15476 0.16090 0.16091 0.17240 0.18121 0.18137 0.18137 0.18526 0.20180 0.20585 0.20586 0.21878 0.21878 0.22042 0.23058 0.23063 0.23082 0.23719 0.23734 0.23915 0.23920 0.25212 0.26944 0.26948 0.28617 0.28865 0.28866 0.29023 0.30038 0.30044 0.30046 0.30637 0.30828 0.33754 0.33755 0.34136 0.34143 0.35107 0.35118 0.36451 0.36456 0.36877 0.39700 0.39702 0.39993 0.40711 0.41184 0.41190 0.43018 0.44650 0.44650 0.45739 0.49899 0.49900 0.52592 0.52598 0.53635 0.53642 0.54281 0.54927 0.57876 0.58777 0.63672 0.63684 0.68080 0.68089 0.69309 0.72936 0.76692 0.76697 0.78557 0.84538 0.84553 0.85053 0.85059 0.86545 0.86552 0.86575 0.88620 0.91995 0.94374 0.94377 0.95531 0.95535 0.95537 0.96308 0.97177 0.97178 1.01366 1.01770 1.01771 1.05373 1.05376 1.06736 1.11555 1.13165 1.13376 1.13378 1.13930 1.13931 1.19129 1.19136 1.20541 1.20857 1.20860 1.23519 1.29569 1.33312 1.33322 1.37516 1.49361 1.49362 1.54263 1.55661 1.55666 22.41345 22.48768 22.48769 22.49954 22.52057 22.52057 22.55738 22.55738 22.56005 22.63532 22.63755 22.63756 31.50692 31.53323 31.53326 31.56257 31.61445 31.61446 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 N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.105443 -0.105387 -0.105324 -0.142483 -0.142478 -0.142319 -0.355322 -0.355335 -0.355354 -0.355415 -0.355549 -0.355410 -0.467573 -0.467432 -0.467397 0.040179 0.039973 0.040018 0.231357 0.232120 0.232177 0.231380 0.231405 0.232105 0.232111 0.231526 0.231497 0.232115 0.232175 0.231438 0.229549 0.229335 0.229568 0.229314 0.229573 0.229306 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 N N C C C C C C C C C C C C -0.105443 -0.105387 -0.105324 -0.142483 -0.142478 -0.142319 0.108154 0.108221 0.108156 0.108223 0.108063 0.108204 -0.008689 -0.008551 -0.008518 0.040179 0.039973 0.040018 0.00000 -1.18792808e-04 -4.31967095e-04 1.44848388e-01 2.23322898e+02 -1.39967458e-03 2.23289319e+02 -1.11600423e-02 -1.80469111e-02 1.03589347e+02 -4.5823 -3.2959 -2.2254 -0.0010 -0.0007 -0.0006 27.0858 27.2841 33.0642 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.0018 27.0791 33.0021 76.0965 77.5224 93.5955 96.1775 102.6804 129.0801 130.7762 132.7231 166.3586 200.6506 200.9065 202.4514 308.4504 334.1762 334.2948 461.0364 461.3498 641.6488 692.7407 692.8953 743.6994 743.7739 756.0653 757.6887 758.2455 779.1796 830.4041 830.7298 831.0717 850.6152 878.2716 884.8792 885.5773 927.3764 927.6758 928.8979 934.7485 960.7724 960.9471 1091.1268 1097.8467 1098.9460 1099.6632 1111.9008 1112.3206 1113.5955 1116.1527 1116.3371 1157.2798 1157.4747 1158.5169 1165.5575 1186.4223 1186.9602 1187.5047 1196.5256 1196.8957 1242.4656 1243.8854 1244.4264 1251.0403 1271.4864 1272.2239 1276.5821 1295.4862 1295.7885 1297.2152 1437.6990 1437.9422 1464.1188 1464.5248 1465.4304 1481.3892 1482.6378 1483.1896 1498.6596 1499.0343 1502.0313 1535.1681 1535.6179 1634.0927 2991.9523 2992.9757 2993.0967 2998.7481 2998.8824 3000.4601 3049.8465 3049.9818 3050.4436 3051.8336 3052.1666 3052.2899 3052.4248 3052.6674 3052.9473 3123.6296 3123.7070 3124.0208 3.6881 3.6089 3.5084 3.8843 3.8882 2.7761 2.7608 2.3266 1.7101 1.7314 1.7314 4.2366 8.8206 8.8947 7.9368 4.7702 4.7517 4.7533 6.4207 6.4166 7.0294 9.2376 9.2981 7.6329 7.6007 1.0820 1.0953 1.0947 10.6780 1.1055 1.1056 1.1063 5.5227 12.3687 3.9578 3.9568 2.8605 2.8642 2.8748 2.8454 3.5628 3.5553 5.9295 1.0890 1.0874 1.0874 1.8699 1.9706 1.6728 4.6587 4.2911 1.2511 1.2510 1.2503 3.4222 1.1312 1.1298 1.1413 2.5843 2.5767 1.6042 1.6622 1.6717 6.3757 1.4999 1.5026 1.7734 1.7383 1.7354 1.5100 8.2947 8.2986 1.1242 1.1227 1.0983 1.0766 1.0792 1.0814 1.2146 1.2150 1.1063 6.0149 5.9826 11.8416 1.0554 1.0555 1.0555 1.0593 1.0592 1.0593 1.0618 1.0618 1.0620 1.1090 1.1097 1.1076 1.1069 1.1085 1.1086 1.1082 1.1082 1.1082 0.0016 0.0016 0.0023 0.0133 0.0138 0.0143 0.0150 0.0145 0.0168 0.0174 0.0180 0.0691 0.2092 0.2115 0.1917 0.2674 0.3126 0.3130 0.8041 0.8047 1.7052 2.6119 2.6301 2.4873 2.4773 0.3644 0.3705 0.3708 3.8196 0.4492 0.4495 0.4502 2.3544 5.6212 1.8259 1.8283 1.4494 1.4523 1.4615 1.4648 1.9377 1.9343 4.1593 0.7733 0.7738 0.7747 1.3621 1.4365 1.2222 3.4195 3.1507 0.9872 0.9874 0.9887 2.7392 0.9382 0.9378 0.9483 2.1799 2.1748 1.4591 1.5153 1.5253 5.8792 1.4287 1.4330 1.7028 1.7188 1.7168 1.4971 10.1015 10.1097 1.4199 1.4187 1.3897 1.3920 1.3977 1.4017 1.6073 1.6086 1.4706 8.3520 8.3120 18.6301 5.5666 5.5709 5.5713 5.6122 5.6125 5.6188 5.8191 5.8197 5.8224 6.0855 6.0910 6.0797 6.0765 6.0862 6.0881 6.3710 6.3712 6.3726 10.6474 1.9827 0.2182 1.0626 1.0718 0.0499 0.0633 0.0017 7.1496 0.5533 1.3194 0.0000 0.3135 0.0278 6.5064 0.2487 1.6594 1.6445 14.9424 14.9422 0.0002 0.1939 0.1954 0.5859 0.5652 16.6282 1.8672 0.4601 20.6979 0.0001 0.0019 0.0010 0.0512 0.0052 4.9637 4.8784 4.5759 4.5297 0.1019 0.0948 4.2975 4.2906 0.2793 0.0465 0.0078 0.0115 3.4667 3.7814 3.5779 7.3525 7.0426 0.0262 0.0456 0.0434 0.0012 0.0454 0.0557 0.1968 5.2855 4.8873 1.1647 10.8291 12.1522 0.0009 16.5741 16.1176 0.1020 70.9292 70.3004 0.5592 203.7668 201.7908 137.8800 130.8639 16.7030 2.6435 8.3303 8.3383 130.1281 132.3743 2.1125 1483.6904 1480.9594 0.0208 0.3609 114.3532 121.5575 59.2822 67.4360 0.7527 96.3777 91.0508 11.2351 2.7816 11.5804 37.4754 6.1765 39.7047 54.6355 0.4497 58.1330 68.4096 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 0.16 0.00 0.00 0.12 0.00 0.00 0.09 0.00 0.00 0.07 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 0.00 -0.03 0.01 0.00 -0.09 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 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