Gaussian 09 GINC-KIMIK2029 CBGUSER 000208842 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.17269999999985 0 1 AuxInfo=1/0/N:18,19,16,17,10,14,15,9,5,6,7,8,12,11,13,3,4,1,2/E:(9,10)(11,12)/CRV:3.3,4.3,6.3,7.3,14.3,15.3/rA:43OONNCCCCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s4;s1s10;s2s11;s11;s13;s14;s15s16;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32766.inp" -scrdir="/scratch/" chk=000208842.chk nprocshared=4 mem=7GB #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 000208842 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 18 18 19 19 19 12 18 13 19 5 6 9 7 8 11 7 20 21 8 22 23 24 25 26 27 10 28 29 12 30 31 13 14 32 33 15 16 34 17 35 17 36 37 38 39 40 41 42 43 1.4532 1.4364 1.3832 1.4473 1.5015 1.4997 1.5013 1.5005 1.498 1.4375 1.5409 1.1124 1.1106 1.5425 1.1118 1.1122 1.1115 1.1154 1.1118 1.1124 1.5351 1.1121 1.1132 1.5288 1.1082 1.1092 1.4355 1.3994 1.1033 1.102 1.3924 1.4044 1.0885 1.4039 1.0853 1.3888 1.0878 1.088 1.0968 1.094 1.0938 1.0939 1.0975 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 12 13 5 5 6 7 7 8 3 3 3 7 7 20 3 3 3 8 8 22 4 4 4 5 5 24 4 4 4 6 6 26 3 3 3 10 10 28 9 9 9 12 12 30 4 4 13 1 1 1 10 10 32 2 2 11 11 11 16 13 13 17 14 14 17 15 15 16 1 1 1 38 38 39 2 2 2 41 41 42 1 2 3 3 3 4 4 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 6 9 9 8 11 11 7 20 21 20 21 21 8 22 23 22 23 23 5 24 25 24 25 25 6 26 27 26 27 27 10 28 29 28 29 29 12 30 31 30 31 31 13 14 14 10 32 33 32 33 33 11 15 15 16 34 34 17 35 35 17 36 36 16 37 37 38 39 40 39 40 40 41 42 43 42 43 43 113.4147 117.7006 109.2353 110.2958 111.3749 110.2119 113.8316 115.4509 109.5255 112.8677 108.405 109.4531 108.9782 107.5228 109.5075 108.3575 112.8248 109.0284 109.6316 107.4015 109.3122 111.8762 108.874 110.0578 109.0618 107.5997 108.9132 108.7107 112.6202 108.9246 109.5768 108.0283 110.9068 112.983 107.8477 109.3012 109.1351 106.5038 111.6818 111.201 109.8063 109.3414 109.3686 105.2306 118.9384 123.6737 117.1343 103.17 109.7051 109.0184 112.2713 112.6576 109.7776 114.2994 124.1449 121.5475 121.3226 120.4693 118.208 119.5055 121.2687 119.2245 120.4082 119.2259 120.3656 120.0641 119.3896 120.5462 102.7769 110.6973 110.6776 110.6445 110.6461 111.1186 110.4456 101.6131 110.4791 110.7637 111.9533 111.1367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 12 12 12 19 19 13 13 13 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 4 4 14 14 4 4 13 13 2 2 11 11 11 11 34 34 13 13 35 35 14 14 36 36 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 12 12 12 18 18 18 13 13 19 19 19 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 10 32 33 38 39 40 11 15 41 42 43 7 20 21 7 20 21 8 22 23 8 22 23 10 28 29 10 28 29 5 24 25 5 24 25 6 26 27 6 26 27 13 14 13 14 4 24 25 4 24 25 4 24 25 4 26 27 4 26 27 4 26 27 12 30 31 12 30 31 12 30 31 1 32 33 1 32 33 1 32 33 2 15 2 15 16 34 16 34 17 35 17 35 17 36 17 36 16 37 16 37 15 37 15 37 -176.7327 -56.9147 63.3251 179.8818 61.7085 -61.9521 176.9455 -4.0834 -60.3921 -177.9646 64.0194 60.3029 -61.9094 179.0963 -176.9716 60.8161 -58.1781 -60.798 -179.6137 61.601 177.1235 58.3078 -60.4775 167.8343 -69.0484 48.3861 -70.7026 52.4147 169.8491 59.5804 -62.5821 178.6274 -168.8719 68.9656 -49.8249 -59.8391 -178.3945 61.9286 169.464 50.9087 -68.7683 64.056 -121.9025 -167.0037 7.0378 -59.4504 63.7973 -178.3809 64.7804 -171.9719 -54.1501 -177.8884 -54.6407 63.1811 60.3114 178.7325 -63.2868 178.7109 -62.868 55.1126 -63.9732 54.4479 172.4286 -57.0513 65.3947 -178.5529 177.7333 -59.8207 56.2317 61.6221 -175.9318 -59.8795 -173.15 68.8135 -55.7408 63.3452 -54.6912 -179.2455 -51.3955 -169.432 66.0137 -7.7367 173.2625 177.834 -1.1667 -172.5815 7.5243 1.5594 -178.3347 -178.8165 1.5912 0.0831 -179.5092 -0.8867 179.315 179.0098 -0.7885 0.6471 -179.4886 -179.7522 0.1121 -0.2614 179.8759 179.5346 -0.3281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 258 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 43 43 43 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= 13203 NPrTT= 66174 LenC2= 11309 LenP2D= 35566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.93D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00307 0.00359 0.00455 0.00475 0.00657 0.00718 0.00882 0.00992 0.01063 0.01209 0.01428 0.01668 0.01885 0.01913 0.01924 0.02053 0.02081 0.02103 0.02134 0.02143 0.02166 0.02410 0.02580 0.03450 0.04057 0.04157 0.04404 0.04644 0.04813 0.05278 0.05333 0.05384 0.05551 0.05853 0.06006 0.06067 0.07713 0.08367 0.08710 0.08862 0.08911 0.08925 0.09057 0.09467 0.09771 0.09895 0.09967 0.10481 0.10599 0.10896 0.12192 0.12706 0.12938 0.13451 0.14821 0.15822 0.15957 0.15997 0.15999 0.16000 0.16000 0.16002 0.16013 0.16092 0.16158 0.16692 0.18003 0.20422 0.21156 0.21862 0.21946 0.22268 0.22472 0.23399 0.23861 0.25005 0.25801 0.26727 0.27196 0.28241 0.28436 0.29476 0.29854 0.30227 0.30776 0.31852 0.32014 0.32256 0.32327 0.32350 0.32360 0.32376 0.32396 0.32429 0.32452 0.32524 0.32687 0.32739 0.33330 0.33439 0.33944 0.33962 0.34037 0.34112 0.34362 0.34367 0.34420 0.35002 0.35051 0.35083 0.35402 0.36421 0.37970 0.38528 0.39259 0.41457 0.41749 0.43809 0.45703 0.46227 0.46442 0.48536 0.52997 RFO step: Lambda=-4.02061138D-07. 1 2 3 0.00206578 0.00000205 0.00000000 0.00000157 0.00000068 0.00000068 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 2.77643 2.75764 2.66966 2.76423 2.80591 2.80160 2.80732 2.80867 2.78882 2.68033 2.90173 2.11625 2.09086 2.90886 2.08780 2.11740 2.10655 2.07729 2.08737 2.11019 2.91516 2.11932 2.09434 2.89328 2.08962 2.09140 2.72217 2.69012 2.09891 2.10605 2.66640 2.67006 2.06702 2.67515 2.06792 2.66089 2.07010 2.06915 2.08189 2.10096 2.10106 2.09262 2.07942 2.09329 1.95769 2.05229 1.91173 1.95187 1.97429 1.95244 2.08802 2.06747 1.93362 1.94577 1.89549 1.89748 1.90372 1.88681 1.93902 1.90933 1.94025 1.89228 1.89778 1.88373 1.93028 1.91557 1.90139 1.89866 1.91453 1.90325 1.92915 1.90419 1.94887 1.89402 1.89713 1.88931 1.98442 1.94473 1.86827 1.89964 1.90005 1.86215 1.96755 1.94452 1.89464 1.90208 1.89678 1.85426 2.11815 2.12450 2.03909 1.86848 1.92923 1.92229 1.93535 1.92919 1.87987 2.02667 2.14545 2.11076 2.13126 2.07796 2.07381 2.10692 2.09544 2.08061 2.09527 2.08651 2.10129 2.08276 2.09116 2.10926 1.85849 1.94774 1.94877 1.90812 1.90710 1.89298 1.94197 1.83388 1.94737 1.91473 1.91065 1.91385 -3.10963 -0.99996 1.07532 3.13243 1.05145 -1.07042 3.06533 -0.04949 -1.02865 -3.09959 1.11089 1.02026 -1.09540 3.11075 -3.05988 1.10765 -0.96939 -1.01870 -3.10721 1.09729 3.07427 0.98576 -1.09292 2.93836 -1.19033 0.83946 -1.17636 0.97813 3.00792 0.96284 -1.13210 3.06836 -2.78984 1.39840 -0.68432 -0.95750 -3.03882 1.15673 2.78725 0.70593 -1.38171 0.93695 -2.26406 -2.85524 0.22694 -0.99198 1.11307 -3.08964 1.15194 -3.02619 -0.94572 -3.07754 -0.97249 1.10798 0.98916 3.07662 -1.15550 3.08780 -1.10792 0.94315 -1.15156 0.93590 2.98697 -0.97456 1.17035 -3.07692 3.12976 -1.00851 1.02740 1.10632 -3.03195 -0.99604 -3.07266 1.10473 -0.97885 1.04208 -1.06372 3.13589 -0.97153 -3.07732 1.12229 -0.01027 3.10513 -3.09523 0.02017 -3.08491 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0.00019 0.00014 0.00000 0.00011 -0.00016 0.00026 0.00008 -0.00005 -0.00007 -0.00011 0.00005 -0.00007 -0.00005 0.00013 -0.00011 -0.00011 -0.00006 0.00001 -0.00014 -0.00006 0.00026 0.00009 -0.00002 0.00014 -0.00002 -0.00001 0.00011 0.00020 0.00023 0.00017 0.00033 0.00004 0.00010 0.00011 0.00011 0.00017 0.00022 0.00021 0.00020 0.00006 0.00019 -0.00008 0.00063 -0.00031 0.00031 -0.00024 -0.00012 0.00024 -0.00036 -0.00030 -0.00007 -0.00016 0.00022 -0.00007 0.00039 -0.00012 -0.00009 -0.00025 0.00014 0.00009 0.00024 0.00008 -0.00012 0.00033 -0.00027 0.00017 -0.00020 -0.00005 0.00008 -0.00046 0.00026 0.00003 0.00016 -0.00024 -0.00020 -0.00015 0.00015 0.00024 0.00024 0.00010 -0.00010 0.00016 -0.00029 0.00013 0.00001 0.00003 -0.00014 0.00011 0.00009 0.00031 -0.00002 -0.00050 0.00001 0.00011 -0.00014 0.00032 -0.00019 0.00008 -0.00006 -0.00003 0.00015 -0.00005 -0.00011 -0.00005 -0.00006 0.00011 -0.00009 0.00008 0.00001 0.00028 0.00007 0.00009 -0.00019 -0.00018 -0.00008 0.00013 0.00011 0.00004 -0.00024 0.00009 -0.00014 -0.00016 -0.00053 -0.00022 0.00038 0.00040 0.00039 0.00009 0.00036 -0.00114 -0.00098 -0.00090 0.00072 0.00068 0.00035 0.00040 0.00037 0.00004 -0.00067 -0.00072 -0.00081 -0.00067 -0.00071 -0.00080 -0.00064 -0.00078 -0.00069 -0.00099 -0.00113 -0.00104 0.00006 0.00042 0.00054 -0.00046 -0.00010 0.00001 0.00016 -0.00019 -0.00015 0.00045 0.00011 0.00014 -0.00017 -0.00032 -0.00064 -0.00078 -0.00054 -0.00081 -0.00111 -0.00067 -0.00094 -0.00125 -0.00012 -0.00039 -0.00069 0.00025 0.00048 0.00083 0.00016 0.00039 0.00074 0.00057 0.00080 0.00116 -0.00135 -0.00174 -0.00169 -0.00103 -0.00142 -0.00137 -0.00153 -0.00192 -0.00187 -0.00139 -0.00153 -0.00134 -0.00111 -0.00125 -0.00106 -0.00103 -0.00117 -0.00099 -0.00039 -0.00065 -0.00025 -0.00051 0.00046 0.00055 0.00032 0.00042 0.00018 0.00039 0.00047 0.00067 -0.00008 0.00020 -0.00018 0.00010 -0.00021 0.00031 -0.00041 0.00010 0.00002 -0.00050 -0.00027 -0.00079 2.77653 2.75774 2.66990 2.76442 2.80606 2.80161 2.80743 2.80852 2.78908 2.68041 2.90168 2.11619 2.09075 2.90890 2.08773 2.11735 2.10668 2.07718 2.08727 2.11012 2.91517 2.11918 2.09427 2.89354 2.08971 2.09138 2.72231 2.69010 2.09890 2.10616 2.66660 2.67028 2.06719 2.67549 2.06796 2.66099 2.07021 2.06926 2.08206 2.10117 2.10127 2.09282 2.07949 2.09348 1.95761 2.05293 1.91143 1.95218 1.97406 1.95232 2.08826 2.06711 1.93332 1.94570 1.89533 1.89770 1.90365 1.88720 1.93891 1.90924 1.94000 1.89242 1.89787 1.88397 1.93036 1.91545 1.90171 1.89839 1.91471 1.90304 1.92910 1.90427 1.94841 1.89428 1.89716 1.88947 1.98417 1.94453 1.86812 1.89979 1.90028 1.86239 1.96766 1.94441 1.89480 1.90178 1.89690 1.85427 2.11818 2.12436 2.03920 1.86857 1.92954 1.92228 1.93485 1.92921 1.87997 2.02653 2.14577 2.11056 2.13135 2.07790 2.07379 2.10707 2.09539 2.08050 2.09522 2.08645 2.10141 2.08267 2.09125 2.10927 1.85877 1.94780 1.94886 1.90793 1.90692 1.89291 1.94210 1.83399 1.94741 1.91449 1.91073 1.91371 -3.10980 -1.00049 1.07510 3.13282 1.05185 -1.07003 3.06542 -0.04913 -1.02979 -3.10057 1.10998 1.02097 -1.09472 3.11110 -3.05948 1.10802 -0.96935 -1.01937 -3.10793 1.09648 3.07361 0.98505 -1.09372 2.93772 -1.19111 0.83877 -1.17735 0.97700 3.00688 0.96290 -1.13168 3.06890 -2.79030 1.39830 -0.68431 -0.95735 -3.03901 1.15658 2.78769 0.70603 -1.38156 0.93678 -2.26438 -2.85587 0.22616 -0.99252 1.11226 -3.09076 1.15127 -3.02713 -0.94697 -3.07766 -0.97287 1.10729 0.98940 3.07709 -1.15467 3.08796 -1.10753 0.94389 -1.15099 0.93670 2.98813 -0.97591 1.16862 -3.07861 3.12872 -1.00993 1.02603 1.10479 -3.03387 -0.99791 -3.07405 1.10320 -0.98019 1.04097 -1.06496 3.13483 -0.97256 -3.07849 1.12130 -0.01066 3.10447 -3.09548 0.01966 -3.08445 0.07643 0.00014 -3.12216 3.09035 -0.02814 -0.02294 -3.14143 -0.01700 3.14026 3.10534 -0.02058 0.00567 -3.13247 3.12436 -0.01379 0.01401 -3.13107 3.13979 -0.00528 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000029 0.009958 0.002066 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.838751e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 18 18 19 19 19 12 18 13 19 5 6 9 7 8 11 7 20 21 8 22 23 24 25 26 27 10 28 29 12 30 31 13 14 32 33 15 16 34 17 35 17 36 37 38 39 40 41 42 43 1.4692 1.4593 1.4127 1.4628 1.4848 1.4825 1.4856 1.4863 1.4758 1.4184 1.5355 1.1199 1.1064 1.5393 1.1048 1.1205 1.1147 1.0993 1.1046 1.1167 1.5426 1.1215 1.1083 1.5311 1.1058 1.1067 1.4405 1.4235 1.1107 1.1145 1.411 1.4129 1.0938 1.4156 1.0943 1.4081 1.0954 1.0949 1.1017 1.1118 1.1118 1.1074 1.1004 1.1077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 12 13 5 5 6 7 7 8 3 3 3 7 7 20 3 3 3 8 8 22 4 4 4 5 5 24 4 4 4 6 6 26 3 3 3 10 10 28 9 9 9 12 12 30 4 4 13 1 1 1 10 10 32 2 2 11 11 11 16 13 13 17 14 14 17 15 15 16 1 1 1 38 38 39 2 2 2 41 41 42 1 2 3 3 3 4 4 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 6 9 9 8 11 11 7 20 21 20 21 21 8 22 23 22 23 23 5 24 25 24 25 25 6 26 27 26 27 27 10 28 29 28 29 29 12 30 31 30 31 31 13 14 14 10 32 33 32 33 33 11 15 15 16 34 34 17 35 35 17 36 36 16 37 37 38 39 40 39 40 40 41 42 43 42 43 43 112.1675 117.5878 109.5342 111.834 113.1187 111.8667 119.635 118.4575 110.788 111.4847 108.6037 108.7176 109.0748 108.1062 111.0979 109.3963 111.1681 108.4196 108.7351 107.9297 110.5966 109.7538 108.9413 108.7851 109.6947 109.048 110.532 109.1019 111.6618 108.5191 108.6975 108.2495 113.6986 111.4246 107.0443 108.8415 108.8646 106.6935 112.7325 111.4127 108.555 108.981 108.6773 106.2414 121.3611 121.7251 116.8314 107.0561 110.5368 110.1392 110.8873 110.5347 107.7086 116.1195 122.925 120.9375 122.1122 119.0582 118.8207 120.7173 120.0596 119.2103 120.0504 119.5484 120.3953 119.3333 119.8146 120.8518 106.4835 111.5971 111.6563 109.3271 109.269 108.4598 111.2667 105.0734 111.5761 109.7061 109.472 109.6555 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 18 18 18 12 12 12 19 19 13 13 13 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 4 4 14 14 4 4 13 13 2 2 11 11 11 11 34 34 13 13 35 35 14 14 36 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 12 12 12 18 18 18 13 13 19 19 19 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 10 32 33 38 39 40 11 15 41 42 43 7 20 21 7 20 21 8 22 23 8 22 23 10 28 29 10 28 29 5 24 25 5 24 25 6 26 27 6 26 27 13 14 13 14 4 24 25 4 24 25 4 24 25 4 26 27 4 26 27 4 26 27 12 30 31 12 30 31 12 30 31 1 32 33 1 32 33 1 32 33 2 15 2 15 16 34 16 34 17 35 17 35 17 36 17 36 16 37 16 37 15 37 15 -178.1688 -57.2933 61.6114 179.4752 60.2435 -61.3303 175.6307 -2.8356 -58.9373 -177.5935 63.6491 58.4565 -62.7619 178.2329 -175.3181 63.4635 -55.5417 -58.3671 -178.0302 62.8703 176.1429 56.4799 -62.6197 168.3558 -68.2011 48.0975 -67.4006 56.0426 172.3411 55.1667 -64.8647 175.804 -159.846 80.1226 -39.2087 -54.8608 -174.1116 66.2757 159.6976 40.4468 -79.1659 53.6833 -129.7213 -163.5929 13.0025 -56.8361 63.7744 -177.0235 66.0014 -173.3881 -54.186 -176.3299 -55.7194 63.4827 56.6745 176.2772 -66.2052 176.9181 -63.4792 54.0384 -65.9795 53.6232 171.1408 -55.8384 67.0562 -176.2947 179.3218 -57.7836 58.8655 63.3875 -173.7179 -57.0688 -176.0507 63.2963 -56.0839 59.7065 -60.9465 179.6734 -55.6645 -176.3175 64.3023 -0.5886 177.9106 -177.3434 1.1557 -176.7524 4.3472 -0.0102 -178.9106 177.0535 -1.6346 -1.3411 -180.0291 -0.9695 179.9125 177.9334 -1.1846 0.3369 -179.4949 179.036 -0.7958 0.8018 -179.3681 179.9122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 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3.744124 8.741570 2.430239 9.985029 8.939015 11.170300 10.255885 11.301431 0.000000 10.730509 1.462766 6.367864 4.261487 5.098155 6.346168 4.247330 5.697071 7.416746 8.816380 3.757593 9.328612 2.459568 4.896741 2.859929 5.111791 4.273457 11.480589 0.000000 6.416282 3.632904 2.162601 2.775938 1.119873 2.724107 2.171545 3.312464 2.773759 4.258121 3.975536 5.038565 4.353457 5.227102 5.752854 6.442053 6.669341 7.414850 4.708117 0.000000 5.815477 4.439720 2.115921 3.433526 1.106436 3.380240 2.166218 3.879918 2.660541 4.037685 4.637854 4.353308 5.094434 5.804869 6.469524 7.051048 7.339598 6.586337 5.504051 1.802352 0.000000 4.122440 6.020290 2.122845 3.419169 3.385627 1.104815 3.872978 2.159811 2.701553 2.721501 4.609134 3.264269 5.839585 4.963995 7.039424 6.334076 7.258675 5.106004 7.417607 3.739386 4.217323 0.000000 5.559182 4.819969 2.157110 2.771814 2.719962 1.120481 3.307185 2.175520 2.783609 3.559779 3.964709 4.503906 4.894394 4.686297 6.153465 5.987518 6.627159 6.664800 6.095611 2.539286 3.731142 1.799523 0.000000 6.321379 3.695250 2.758538 2.138138 2.168616 3.307165 1.114739 2.752625 4.102296 5.085597 2.958536 4.947314 3.696102 3.842718 4.907012 5.033621 5.479933 6.758811 5.001507 3.089094 2.460483 4.110274 4.010011 0.000000 7.613132 2.141577 3.433208 2.116145 2.168846 3.858617 1.099253 3.394485 4.620792 5.931809 2.662465 6.181318 2.718379 3.984317 4.025995 4.979778 5.000678 8.255757 3.332182 2.458304 2.517954 4.901428 4.089279 1.803006 0.000000 6.409950 4.601945 3.431664 2.113047 3.859882 2.160942 3.401816 1.104590 4.630176 5.115107 2.641817 5.465489 3.959939 2.656846 4.911271 3.938131 4.911263 7.133107 5.989169 4.083539 4.905631 2.495894 2.442808 3.768955 4.211318 0.000000 5.444146 4.905474 2.785827 2.154408 3.347079 2.172196 2.790854 1.116664 4.134764 4.523619 2.952755 4.411158 4.342469 3.044268 5.384727 4.416019 5.424501 5.921849 6.365274 4.042862 4.153541 2.441621 3.091520 2.623795 3.792621 1.799885 0.000000 4.591138 6.205465 2.163747 4.575846 2.812652 2.737869 4.235242 4.190119 1.121494 2.180578 5.957295 3.514322 6.702068 6.890916 8.086200 8.244096 8.778002 5.883579 7.320085 2.662031 3.137597 3.031819 2.572387 4.761164 4.912494 4.825274 4.731467 0.000000 4.118162 6.415131 2.097700 4.827421 2.579501 3.401425 4.003155 4.588822 1.108274 2.171077 6.222370 2.824946 6.952174 7.189339 8.355661 8.559633 9.079912 5.158394 7.532550 2.966488 2.295118 3.729899 3.730373 4.187137 4.657479 5.494157 4.800261 1.788879 0.000000 2.640953 7.677173 2.878781 5.304575 4.285523 2.876525 5.308101 4.244756 2.201817 1.105779 6.626470 2.160602 7.751791 7.110398 9.040381 8.498744 9.378461 4.000058 8.996618 4.593021 4.718937 2.192349 3.238498 5.464019 6.285869 4.683374 4.373138 2.520037 3.101205 0.000000 2.603195 8.355832 3.465432 6.297389 4.611420 4.090589 5.908641 5.513344 2.165899 1.106722 7.699786 2.157366 8.674348 8.383798 10.039686 9.792853 10.550033 3.990404 9.570428 4.896287 4.655220 3.730897 4.379117 6.027837 6.759255 6.143258 5.625396 2.483915 2.465971 1.769783 0.000000 2.130072 7.432343 2.736413 4.918533 4.034287 3.239466 4.622844 3.947953 2.853180 2.188691 6.139203 1.110695 7.346554 6.495485 8.575792 7.868359 8.813572 2.682295 8.824865 4.878313 4.216733 2.795824 4.209209 4.250096 5.659273 4.700511 3.465522 3.862927 3.255623 2.519006 3.090728 0.000000 2.127958 8.091621 3.315083 5.948658 4.332778 4.340645 5.260281 5.274743 2.792372 2.187066 7.259300 1.114474 8.282052 7.853060 9.593538 9.235283 10.028570 2.711752 9.366027 5.121971 4.086883 4.117501 5.125388 4.912307 6.134569 6.151006 4.942951 3.813157 2.603341 3.093720 2.534067 1.796869 0.000000 7.780960 4.591912 4.931116 2.713455 5.024723 4.046085 3.924894 2.532100 6.335296 6.849869 2.176120 6.830456 3.436602 1.093820 3.902650 2.163999 3.425828 8.174329 5.873693 5.437904 5.911220 4.406789 4.505441 3.928607 4.482204 2.195267 2.431997 6.716233 7.010018 6.555618 7.937082 5.863061 7.366888 0.000000 11.524742 2.737598 7.416391 4.665440 6.437357 7.048004 5.179828 5.925423 8.713368 9.904010 3.471673 10.222554 2.176060 3.903457 1.094298 3.424996 2.171057 12.109437 2.515214 6.298828 7.028655 7.972343 6.953428 5.661938 4.547366 5.919276 6.402219 8.757515 9.013973 9.909350 10.818347 9.492912 10.404624 4.996895 0.000000 10.237015 5.332259 7.277679 4.653652 7.105649 6.409045 5.799815 4.906322 8.704540 9.311344 3.464626 9.297057 3.921602 2.173247 3.435343 1.095449 2.177978 10.550967 6.184138 7.377743 7.943963 6.824830 6.679812 5.837190 5.982481 4.430828 4.891547 9.000735 9.329776 9.000099 10.390108 8.311125 9.789297 2.480544 4.336022 0.000000 11.892249 4.654078 8.282618 5.387308 7.667373 7.620405 6.282242 6.219273 9.697250 10.618049 3.969789 10.759241 3.444598 3.441741 2.178134 2.182410 1.094947 12.315904 4.910415 7.727552 8.396508 8.310016 7.682747 6.516457 6.011282 5.919311 6.457207 9.860316 10.169961 10.446212 11.639775 9.863993 11.098243 4.335145 2.494109 2.523859 0.000000 2.062895 11.105549 6.284443 8.534013 7.610981 6.637442 8.287877 7.400066 5.845756 4.475508 9.686043 3.354595 10.962364 9.816048 12.132516 11.116571 12.211360 1.101687 12.498484 8.371220 7.624396 5.846696 7.449798 7.821977 9.306599 7.917512 6.814789 6.653883 6.065880 4.584504 4.563125 3.674496 3.697091 8.997942 13.091447 11.352633 13.214176 0.000000 2.135389 9.724320 5.227690 7.128249 6.486505 5.549386 6.910438 6.035918 5.195188 4.099960 8.181369 2.719192 9.473456 8.240886 10.581816 9.505407 10.605248 1.111778 11.137046 7.368207 6.563651 4.857695 6.515001 6.328678 7.936390 6.603670 5.299774 6.148878 5.465701 4.235179 4.599151 2.493654 3.110932 7.421959 11.554801 9.727422 11.586194 1.805687 0.000000 2.136160 10.253989 5.572200 7.889810 6.694096 6.280291 7.363485 6.992685 5.188624 4.126573 9.065155 2.728656 10.230115 9.358039 11.434660 10.673001 11.644569 1.111832 11.588435 7.556213 6.494461 5.745878 7.171492 6.793637 8.293387 7.723089 6.372653 6.151137 5.125714 4.631515 4.276319 3.073553 2.534998 8.667104 12.328028 11.023488 12.662663 1.805082 1.804168 0.000000 11.348622 2.130959 6.985951 4.739201 5.819932 6.763082 5.007804 6.085763 8.019810 9.383887 4.090272 9.988064 2.764586 5.068130 2.830565 5.102067 4.151254 12.152873 1.107364 5.319535 6.347773 7.797072 6.384482 5.823698 4.214315 6.188213 6.839820 7.820224 8.242775 9.454601 10.139166 9.474690 10.118869 6.080076 2.324785 6.123885 4.658407 13.138107 11.793950 12.338383 0.000000 10.697033 2.046388 6.324753 4.665483 4.959572 6.477804 4.398215 6.073362 7.201068 8.675184 4.465332 9.272031 3.336219 5.730539 3.933808 6.099308 5.344361 11.511377 1.100384 4.440864 5.223649 7.575788 6.158883 5.216473 3.428999 6.467906 6.786570 7.026888 7.207093 8.939504 9.329539 8.888100 9.233137 6.634412 3.609017 7.185243 6.008550 12.533321 11.268706 11.562557 1.805232 0.000000 11.289876 2.135051 7.004636 4.820579 5.710143 7.063863 4.694563 6.284956 8.119702 9.501943 4.160631 9.873653 2.802902 5.165271 2.861900 5.203517 4.223697 11.931296 1.107720 5.483005 6.003657 8.123684 6.943652 5.252251 3.713515 6.621193 6.807465 8.134404 8.162505 9.735066 10.285506 9.314049 9.842897 6.179228 2.302231 6.235179 4.722729 12.974710 11.535101 11.979570 1.808618 1.804962 0.000000 0.8086008 0.1411318 0.1261330 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= 226 228 228 228 228 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 13203 NPrTT= 66174 LenC2= 11275 LenP2D= 35389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.26D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 226 226 226 226 227 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -844.453407736346 -844.545951689306 -0.092543952960 -844.719814680012 -0.173862990706 -844.730462749121 -0.010648069110 -844.752159452054 -0.021696702932 -844.753408722904 -0.001249270850 -844.753448913039 -0.000040190135 -844.753457597815 -0.000008684777 -844.753459657530 -0.000002059715 -844.753459608010 0.000000049521 -844.753460241743 -0.000000633734 -844.753460460862 -0.000000219119 -844.753460474519 -0.000000013657 -844.753460475004 -0.000000000485 -844.753460475116 -0.000000000113 -844.753460475121 -0.000000000005 -844.753460475 16 8.409577854428e+02 -4.871033224683e+03 1.734092592364e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476725. IVT= 191424 IEndB= 191424 NGot= 939524096 MDV= 534873212 LenX= 534873212 LenY= 534816127 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.14895925e-01 -4.86635613e-01 5.04692689e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003943478 -0.003270579 -0.009879229 -0.003336163 -0.006971372 -0.003250900 0.002836077 -0.014942976 -0.009299532 -0.002099001 0.014395158 0.013504522 -0.002544241 0.009365114 0.008220221 -0.004695312 0.008317052 0.009533101 0.002631344 -0.015821350 -0.002328955 0.004380922 -0.007385128 -0.008311119 -0.000043679 0.004153562 0.005379267 0.003748741 -0.004992694 0.000038400 -0.004229581 -0.012330053 -0.007011456 -0.006549426 0.001398340 -0.012785921 -0.012412927 0.004679935 0.001952447 -0.004509679 0.008362249 -0.002642251 0.005544208 -0.000040180 0.001378003 -0.002927215 0.010169257 -0.000901923 0.011980374 0.001770925 0.000716365 -0.008338878 -0.000982637 -0.010655072 -0.011650417 -0.006482449 -0.001077259 0.000695862 0.000029738 -0.003765162 -0.000184063 0.001884625 -0.001746698 0.003905024 -0.001485942 0.001589100 0.001702267 -0.003726555 -0.000404534 -0.002183550 0.003282503 -0.001725813 -0.006787102 0.006428846 -0.004503824 -0.000475757 -0.002290939 0.003190163 -0.000769511 -0.000627014 0.002116927 0.003661084 -0.001728610 -0.003369049 0.001588072 0.002742548 -0.001541501 -0.000393174 0.000089453 0.002281329 0.000980095 0.000723583 0.003094956 0.005390900 -0.000423898 0.001770211 0.003539217 -0.005606697 0.005453182 -0.003668794 0.000989883 -0.001209312 0.004234481 -0.004312127 0.000891103 0.000916131 0.005194340 -0.000157420 0.004604371 0.002197986 0.000193878 -0.004345596 0.006434399 0.005344698 0.005125952 0.009428210 0.005060242 -0.002342643 -0.000700733 0.011812239 0.007523201 -0.001419282 -0.004337072 0.006226748 -0.005678944 0.001251779 0.007215116 -0.000817546 0.006131867 0.015821350 0.005700051 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -844.763929079271 -844.764074257353 -0.000145178081 -844.764073976442 0.000000280910 -844.764089929879 -0.000015953437 -844.764090073385 -0.000000143505 -844.764090366438 -0.000000293054 -844.764090498297 -0.000000131859 -844.764090506873 -0.000000008577 -844.764090507392 -0.000000000518 -844.764090507524 -0.000000000132 -844.764090507519 0.000000000005 -844.764090508 11 8.405097953952e+02 -4.850334509321e+03 1.723918043899e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476725. IVT= 191424 IEndB= 191424 NGot= 939524096 MDV= 534873212 LenX= 534873212 LenY= 534816127 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13240 0.85939 0.94553 0.90989 1.09993 1.16295 1.14445 0.30932 0.32941 0.38405 1.13232 0.85938 0.94196 0.90904 1.13648 0.98298 1.31158 0.33974 0.19853 0.48378 1.15942 0.83086 0.83172 0.76237 0.91927 1.01700 1.06900 0.08953 0.18209 0.22612 1.15919 0.83104 0.81316 0.75431 0.92232 1.06624 1.07798 0.06102 0.21964 0.25730 1.17433 0.81416 0.73269 0.61827 0.84609 0.86732 0.91914 0.08128 0.13318 0.18206 1.17431 0.81413 0.72906 0.64636 0.90162 0.88684 0.84831 0.09928 0.13307 0.13877 1.17430 0.81413 0.73044 0.65347 0.92298 0.88241 0.83692 0.10952 0.13298 0.13019 1.17430 0.81416 0.73007 0.64930 0.84537 0.87627 0.91950 0.08142 0.15016 0.17939 1.17436 0.81420 0.73165 0.62390 0.82103 0.87029 0.93102 0.04648 0.13140 0.19758 1.17427 0.81419 0.72465 0.63115 0.88746 0.89427 0.88910 0.14773 0.13900 0.14739 1.17435 0.81403 0.76049 0.33209 0.83811 0.91960 0.82390 -0.09176 -0.09913 0.20538 1.17444 0.81420 0.74667 0.59918 0.77470 0.88894 0.91040 0.06944 0.14039 0.13051 1.17443 0.81392 0.76966 0.33415 0.94787 0.74377 0.84394 -0.02329 -0.02598 0.21057 1.17433 0.81409 0.74758 0.54114 0.93367 0.89697 0.79921 0.06116 0.09837 0.28346 1.17432 0.81412 0.74648 0.52651 0.90803 0.92527 0.80434 0.09806 0.05939 0.28941 1.17439 0.81413 0.75031 0.53642 0.90800 0.93063 0.77465 -0.01387 0.13938 0.24799 1.17438 0.81416 0.74974 0.53690 0.93168 0.90124 0.78096 0.11755 0.00829 0.24792 1.17437 0.81434 0.74791 0.65683 0.93614 0.85221 0.84008 0.19857 0.14117 0.13712 1.17435 0.81430 0.74769 0.68526 0.81587 0.85465 0.96308 0.12665 0.16675 0.18897 0.50918 0.29829 0.51558 0.28117 0.51679 0.27207 0.50929 0.29982 0.51148 0.28959 0.50998 0.23806 0.51439 0.26313 0.51059 0.29105 0.51189 0.29686 0.51575 0.28201 0.51393 0.26485 0.51071 0.26603 0.51380 0.27172 0.51481 0.30551 0.51908 0.23508 0.51667 0.24939 0.51669 0.26321 0.51643 0.26139 0.51435 0.25532 0.51253 0.28898 0.51266 0.28930 0.51131 0.26390 0.51347 0.24683 0.51197 0.26977 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.277300 -0.295773 -0.087377 -0.162197 -0.368534 -0.371736 -0.387331 -0.419929 -0.341893 -0.449193 0.322938 -0.248896 0.210965 -0.349981 -0.345920 -0.262021 -0.262827 -0.498741 -0.537575 0.192529 0.203243 0.211144 0.190891 0.198928 0.251955 0.222482 0.198353 0.191246 0.202243 0.221221 0.223253 0.214472 0.179676 0.245842 0.233946 0.220101 0.222182 0.230330 0.198485 0.198036 0.224799 0.239703 0.218260 0.00000 5.24373489e-01 -5.27205603e-01 4.88653376e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3328 -1.3400 1.2420 2.2616 -113.6871 -104.2247 -116.7596 -8.4173 -4.8709 -1.5362 -2.1300 7.3325 -5.2024 -8.4173 -4.8709 -1.5362 172.7007 1.4532 -0.2059 20.7880 -22.3960 60.7539 -11.0921 -3.9815 3.0765 -18.2672 -9149.9689 -1460.9218 -434.1075 -263.4345 -259.8336 -21.2991 1.1015 23.4402 19.5401 -1560.7928 -1631.3066 -340.9130 56.5956 -11.3477 -16.7266 0 -844.7640905 7.792E-9 4.227E-5 -1.5836128,5.4515041,-3.8678913,-6.2580447,-3.6214313,-1.1421567 C01 [X(C15H24N2O2)] 0.5243735 -0.5272056 0.4886534 @ -0.000020760 -0.000009713 -0.000039708 -0.000024208 -0.000022279 -0.000010628 -0.000016243 0.000012414 0.000036615 0.000019022 -0.000096517 0.000100776 0.000084614 -0.000086006 0.000026246 -0.000007441 0.000013244 -0.000067991 0.000037805 -0.000047887 -0.000095927 -0.000060836 0.000114853 -0.000104758 -0.000084834 -0.000075925 -0.000063856 0.000049844 -0.000065427 -0.000020962 0.000029575 0.000103046 -0.000031837 -0.000033664 0.000087545 0.000040824 -0.000039795 -0.000023421 0.000048005 -0.000050624 -0.000090724 0.000001340 -0.000002223 -0.000013016 0.000010615 0.000056673 0.000029346 -0.000033361 0.000042180 0.000081333 0.000036087 0.000006987 -0.000062498 -0.000079194 -0.000058918 -0.000041024 0.000019710 -0.000010933 0.000030719 -0.000012052 -0.000001141 0.000048541 -0.000014277 -0.000002608 -0.000023121 0.000019595 0.000001536 -0.000022354 0.000031310 -0.000019990 0.000022967 0.000027565 -0.000028895 0.000026810 0.000020846 -0.000003999 -0.000021798 0.000035179 0.000027455 -0.000029946 0.000025463 0.000019836 0.000034248 0.000027324 0.000033474 0.000023270 0.000000701 0.000006259 0.000034150 -0.000012538 0.000008787 0.000002772 -0.000009941 0.000028734 -0.000039406 -0.000022669 -0.000012758 -0.000018825 0.000021444 -0.000041611 0.000034250 0.000004199 0.000011268 0.000001380 -0.000008474 -0.000013174 0.000036551 0.000014254 0.000029547 0.000015626 -0.000011869 -0.000051577 0.000039198 0.000007591 0.000035147 0.000054884 0.000011053 -0.000019873 -0.000022928 0.000058979 0.000034623 -0.000017362 -0.000049426 0.000013010 -0.000022463 0.000005835 0.000029729 0.000005488 0.000057911 240.17269999999985 AuxInfo=1/0/N:18,19,16,17,10,14,15,9,5,6,7,8,12,11,13,3,4,1,2/E:(9,10)(11,12)/CRV:3.3,4.3,6.3,7.3,14.3,15.3/rA:43OONNCCCCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s4;s1s10;s2s11;s11;s13;s14;s15s16;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000208842 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:18,19,16,17,10,14,15,9,5,6,7,8,12,11,13,3,4,1,2/E:(9,10)(11,12)/CRV:3.3,4.3,6.3,7.3,14.3,15.3/rA:43OONNCCCCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s4;s1s10;s2s11;s11;s13;s14;s15s16;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-950.inp" -scrdir="/scratch/" chk=000208842-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000208842 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000146 0.000050 0.055752 0.018328 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.491435e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1441.1425380825 238 552 238 72 72 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:18,19,16,17,10,14,15,9,5,6,7,8,12,11,13,3,4,1,2/E:(9,10)(11,12)/CRV:3.3,4.3,6.3,7.3,14.3,15.3/rA:43OONNCCCCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s4;s1s10;s2s11;s11;s13;s14;s15s16;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.368041 0.000000 4.393980 5.044940 0.000000 6.885759 2.801233 2.904093 0.000000 5.750085 3.880870 1.484825 2.484474 0.000000 4.827670 4.961699 1.482544 2.478077 2.423789 0.000000 6.606535 2.897295 2.486150 1.486286 1.535528 2.879697 0.000000 5.818968 4.247667 2.492050 1.475781 2.886054 1.539301 2.453744 0.000000 3.811651 6.205080 1.485568 4.312407 2.460159 2.476763 3.817972 3.835163 0.000000 2.412951 7.532893 2.535511 5.311597 3.843542 3.098037 5.005616 4.458861 1.542636 0.000000 8.151288 2.421300 4.315723 1.418370 3.788666 3.774789 2.511100 2.486877 5.730643 6.697016 0.000000 1.469225 7.988706 3.024497 5.618603 4.315706 3.713239 5.203170 4.717292 2.559150 1.531058 6.928498 0.000000 9.358300 1.412723 5.261758 2.492690 4.386433 4.897675 3.118818 3.808228 6.592510 7.740119 1.440510 8.060105 0.000000 8.480563 3.709279 5.157992 2.482288 4.937191 4.384933 3.681734 2.885457 6.594033 7.323047 1.423549 7.408591 2.439824 0.000000 10.611514 2.480651 6.627211 3.780856 5.790461 6.167729 4.470848 4.950774 7.981160 9.082715 2.481101 9.351413 1.410998 2.809202 0.000000 9.853245 4.237249 6.551009 3.781527 6.224689 5.771513 4.890796 4.287498 7.986304 8.734017 2.482194 8.803905 2.826225 1.412933 2.437156 0.000000 10.842172 3.767128 7.187996 4.292448 6.588079 6.543576 5.214233 5.152562 8.602867 9.531486 2.874878 9.690135 2.456732 2.443692 1.415630 1.408084 0.000000 1.459281 10.098264 5.327739 7.577730 6.603685 5.793612 7.252899 6.522433 4.983477 3.744125 8.741570 2.430239 9.985029 8.939016 11.170299 10.255885 11.301430 0.000000 10.730510 1.462766 6.367864 4.261488 5.098156 6.346168 4.247330 5.697071 7.416746 8.816381 3.757594 9.328612 2.459568 4.896741 2.859929 5.111792 4.273458 11.480589 0.000000 6.416282 3.632905 2.162601 2.775937 1.119873 2.724107 2.171546 3.312464 2.773759 4.258120 3.975536 5.038565 4.353457 5.227102 5.752854 6.442053 6.669341 7.414850 4.708118 0.000000 5.815478 4.439720 2.115921 3.433526 1.106436 3.380240 2.166218 3.879918 2.660540 4.037685 4.637855 4.353308 5.094434 5.804869 6.469524 7.051049 7.339599 6.586337 5.504052 1.802352 0.000000 4.122440 6.020290 2.122845 3.419169 3.385626 1.104814 3.872978 2.159810 2.701553 2.721500 4.609134 3.264269 5.839585 4.963995 7.039424 6.334076 7.258675 5.106004 7.417607 3.739385 4.217322 0.000000 5.559182 4.819969 2.157110 2.771813 2.719961 1.120481 3.307185 2.175519 2.783609 3.559779 3.964709 4.503906 4.894394 4.686297 6.153464 5.987518 6.627159 6.664799 6.095611 2.539285 3.731142 1.799523 0.000000 6.321379 3.695251 2.758538 2.138138 2.168617 3.307166 1.114739 2.752626 4.102296 5.085597 2.958537 4.947314 3.696102 3.842719 4.907012 5.033621 5.479933 6.758811 5.001507 3.089094 2.460483 4.110274 4.010010 0.000000 7.613133 2.141577 3.433208 2.116146 2.168847 3.858618 1.099253 3.394486 4.620793 5.931809 2.662466 6.181319 2.718378 3.984318 4.025995 4.979778 5.000678 8.255758 3.332182 2.458304 2.517954 4.901429 4.089280 1.803006 0.000000 6.409950 4.601946 3.431663 2.113046 3.859882 2.160942 3.401816 1.104590 4.630176 5.115108 2.641816 5.465489 3.959939 2.656846 4.911270 3.938131 4.911263 7.133107 5.989169 4.083539 4.905631 2.495895 2.442808 3.768955 4.211318 0.000000 5.444146 4.905474 2.785826 2.154408 3.347078 2.172196 2.790854 1.116664 4.134764 4.523619 2.952756 4.411157 4.342469 3.044269 5.384727 4.416020 5.424501 5.921849 6.365274 4.042862 4.153541 2.441621 3.091519 2.623795 3.792621 1.799884 0.000000 4.591138 6.205466 2.163747 4.575846 2.812652 2.737869 4.235243 4.190119 1.121494 2.180577 5.957296 3.514322 6.702068 6.890917 8.086200 8.244097 8.778002 5.883578 7.320085 2.662031 3.137597 3.031818 2.572387 4.761164 4.912494 4.825275 4.731467 0.000000 4.118163 6.415132 2.097701 4.827422 2.579501 3.401426 4.003156 4.588822 1.108274 2.171077 6.222371 2.824946 6.952174 7.189339 8.355661 8.559634 9.079912 5.158394 7.532551 2.966488 2.295118 3.729899 3.730374 4.187137 4.657480 5.494158 4.800261 1.788879 0.000000 2.640954 7.677173 2.878782 5.304576 4.285523 2.876525 5.308101 4.244756 2.201817 1.105779 6.626471 2.160603 7.751792 7.110399 9.040381 8.498745 9.378462 4.000058 8.996619 4.593021 4.718937 2.192350 3.238499 5.464020 6.285870 4.683374 4.373139 2.520037 3.101205 0.000000 2.603196 8.355832 3.465432 6.297388 4.611419 4.090588 5.908640 5.513343 2.165898 1.106721 7.699786 2.157365 8.674348 8.383798 10.039685 9.792853 10.550033 3.990404 9.570427 4.896286 4.655219 3.730896 4.379117 6.027837 6.759255 6.143258 5.625396 2.483914 2.465970 1.769782 0.000000 2.130072 7.432343 2.736413 4.918533 4.034287 3.239467 4.622844 3.947953 2.853180 2.188691 6.139203 1.110695 7.346554 6.495485 8.575792 7.868359 8.813573 2.682295 8.824866 4.878313 4.216733 2.795824 4.209209 4.250096 5.659274 4.700512 3.465522 3.862927 3.255623 2.519007 3.090727 0.000000 2.127958 8.091621 3.315084 5.948658 4.332778 4.340645 5.260282 5.274743 2.792372 2.187067 7.259300 1.114474 8.282052 7.853060 9.593538 9.235283 10.028570 2.711752 9.366027 5.121971 4.086883 4.117501 5.125388 4.912307 6.134569 6.151007 4.942951 3.813157 2.603341 3.093721 2.534067 1.796869 0.000000 7.780960 4.591912 4.931115 2.713455 5.024723 4.046084 3.924894 2.532100 6.335296 6.849868 2.176120 6.830456 3.436603 1.093820 3.902650 2.164000 3.425828 8.174328 5.873693 5.437904 5.911220 4.406789 4.505441 3.928608 4.482204 2.195266 2.431997 6.716232 7.010018 6.555618 7.937081 5.863061 7.366888 0.000000 11.524743 2.737597 7.416390 4.665440 6.437357 7.048004 5.179827 5.925423 8.713367 9.904010 3.471672 10.222553 2.176059 3.903456 1.094298 3.424996 2.171057 12.109436 2.515214 6.298828 7.028655 7.972342 6.953428 5.661938 4.547365 5.919275 6.402218 8.757515 9.013973 9.909351 10.818347 9.492912 10.404623 4.996895 0.000000 10.237015 5.332259 7.277678 4.653652 7.105649 6.409045 5.799814 4.906322 8.704540 9.311344 3.464626 9.297056 3.921602 2.173247 3.435343 1.095448 2.177978 10.550966 6.184138 7.377743 7.943963 6.824830 6.679812 5.837190 5.982481 4.430828 4.891547 9.000735 9.329776 9.000099 10.390108 8.311125 9.789297 2.480544 4.336022 0.000000 11.892249 4.654078 8.282618 5.387308 7.667374 7.620405 6.282241 6.219274 9.697250 10.618049 3.969788 10.759241 3.444598 3.441741 2.178134 2.182411 1.094947 12.315904 4.910415 7.727552 8.396508 8.310016 7.682746 6.516457 6.011281 5.919311 6.457207 9.860316 10.169962 10.446213 11.639775 9.863993 11.098243 4.335145 2.494108 2.523859 0.000000 2.062894 11.105549 6.284443 8.534013 7.610981 6.637441 8.287877 7.400066 5.845756 4.475508 9.686043 3.354595 10.962364 9.816049 12.132516 11.116571 12.211359 1.101687 12.498484 8.371220 7.624395 5.846696 7.449797 7.821977 9.306599 7.917512 6.814789 6.653883 6.065879 4.584505 4.563125 3.674495 3.697091 8.997942 13.091446 11.352633 13.214176 0.000000 2.135388 9.724320 5.227690 7.128248 6.486504 5.549386 6.910438 6.035917 5.195188 4.099959 8.181369 2.719192 9.473456 8.240887 10.581816 9.505406 10.605248 1.111777 11.137045 7.368207 6.563650 4.857695 6.515000 6.328677 7.936390 6.603669 5.299773 6.148878 5.465701 4.235179 4.599151 2.493654 3.110932 7.421958 11.554801 9.727422 11.586194 1.805687 0.000000 2.136160 10.253990 5.572200 7.889810 6.694096 6.280291 7.363485 6.992685 5.188623 4.126573 9.065156 2.728656 10.230115 9.358040 11.434660 10.673001 11.644569 1.111832 11.588435 7.556213 6.494460 5.745878 7.171492 6.793637 8.293387 7.723089 6.372653 6.151136 5.125714 4.631515 4.276319 3.073553 2.534998 8.667104 12.328028 11.023488 12.662663 1.805082 1.804169 0.000000 11.348623 2.130959 6.985951 4.739201 5.819933 6.763082 5.007804 6.085764 8.019811 9.383887 4.090272 9.988065 2.764586 5.068130 2.830565 5.102068 4.151253 12.152873 1.107365 5.319536 6.347774 7.797072 6.384482 5.823699 4.214315 6.188213 6.839820 7.820224 8.242775 9.454602 10.139166 9.474690 10.118869 6.080076 2.324785 6.123885 4.658407 13.138107 11.793950 12.338384 0.000000 10.697034 2.046388 6.324753 4.665483 4.959573 6.477804 4.398215 6.073362 7.201068 8.675184 4.465332 9.272031 3.336219 5.730540 3.933808 6.099309 5.344361 11.511377 1.100384 4.440865 5.223650 7.575788 6.158883 5.216473 3.428999 6.467906 6.786570 7.026888 7.207094 8.939504 9.329538 8.888101 9.233137 6.634412 3.609017 7.185243 6.008550 12.533321 11.268706 11.562557 1.805233 0.000000 11.289877 2.135051 7.004635 4.820578 5.710143 7.063863 4.694563 6.284956 8.119701 9.501943 4.160631 9.873653 2.802901 5.165271 2.861900 5.203518 4.223697 11.931295 1.107720 5.483005 6.003657 8.123684 6.943652 5.252251 3.713514 6.621193 6.807464 8.134404 8.162505 9.735066 10.285505 9.314049 9.842896 6.179229 2.302231 6.235179 4.722730 12.974709 11.535101 11.979570 1.808618 1.804962 0.000000 C15H24N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:18,19,16,17,10,14,15,9,5,6,7,8,12,11,13,3,4,1,2/E:(9,10)(11,12)/CRV:3.3,4.3,6.3,7.3,14.3,15.3/rA:43OONNCCCCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s4;s1s10;s2s11;s11;s13;s14;s15s16;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8086007 0.1411318 0.1261330 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= 13203 NPrTT= 66174 LenC2= 11275 LenP2D= 35389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.26D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 227 227 227 227 227 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -844.474289568688 -844.559436108503 -0.085146539815 -844.726409578481 -0.166973469979 -844.736421283945 -0.010011705464 -844.762414699480 -0.025993415535 -844.763907735905 -0.001493036425 -844.763953037809 -0.000045301905 -844.763966644344 -0.000013606534 -844.764096955071 -0.000130310727 -844.764096666570 0.000000288501 -844.764097476283 -0.000000809713 -844.764097613948 -0.000000137665 -844.764097630502 -0.000000016554 -844.764097631230 -0.000000000728 -844.764097631347 -0.000000000117 -844.764097631373 -0.000000000025 -844.764097631 16 8.405097567955e+02 -4.850334466346e+03 1.723918073837e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477125. IVT= 191824 IEndB= 191824 NGot= 939524096 MDV= 534872812 LenX= 534872812 LenY= 534815727 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= 28441 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411297893. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 3.59D+02 9.52D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.08D+02 2.17D+00. 129 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 3.89D-01 5.92D-02. 129 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 9.74D-05 9.62D-04. 64 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.51D-08 9.13D-06. 4 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.44D-12 1.59D-07. 1 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 6.69D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 585 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.134 -9.461 193.666 4.510 5.363 123.558 378.128 -22.873 353.101 11.910 15.647 205.999 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3437.300S 2017-11-13T00:19:04.000+01:00 -18.78817 -18.74997 -14.00148 -13.98553 -9.95393 -9.94941 -9.93436 -9.92830 -9.92724 -9.92079 -9.91740 -9.91517 -9.91240 -9.91113 -9.89689 -9.89190 -9.89145 -9.89107 -9.88784 -0.96239 -0.91829 -0.86212 -0.82674 -0.75758 -0.70409 -0.69061 -0.67708 -0.66892 -0.63916 -0.62427 -0.59948 -0.58207 -0.56276 -0.53880 -0.52610 -0.51613 -0.49157 -0.47621 -0.45148 -0.42912 -0.42730 -0.42343 -0.41163 -0.41027 -0.40842 -0.40249 -0.39574 -0.39210 -0.38657 -0.38082 -0.37578 -0.36497 -0.35940 -0.34435 -0.33856 -0.32814 -0.32550 -0.31797 -0.30924 -0.30387 -0.30053 -0.29521 -0.29377 -0.28343 -0.26898 -0.26547 -0.25406 -0.23294 -0.19491 -0.19310 -0.16321 -0.15281 -0.02102 -0.01535 0.04147 0.05774 0.07996 0.08915 0.09238 0.09563 0.10169 0.10330 0.10633 0.10982 0.12456 0.12820 0.13319 0.13560 0.14107 0.14683 0.15043 0.15322 0.15804 0.16621 0.16745 0.16925 0.17257 0.17311 0.18158 0.18264 0.18782 0.18859 0.19331 0.19420 0.20003 0.20090 0.20692 0.21038 0.22428 0.22706 0.23547 0.24001 0.24713 0.24909 0.25578 0.25714 0.26282 0.26411 0.28091 0.28419 0.29494 0.29857 0.30828 0.31859 0.32206 0.33193 0.33552 0.33713 0.34533 0.34748 0.35750 0.36274 0.36967 0.37332 0.37623 0.38368 0.38907 0.40077 0.40213 0.40819 0.41587 0.41947 0.42068 0.42574 0.43882 0.44782 0.45515 0.45978 0.47682 0.48945 0.49551 0.50402 0.51194 0.52508 0.53322 0.54249 0.59404 0.60521 0.62042 0.62377 0.64409 0.65332 0.66859 0.68580 0.71701 0.72143 0.76187 0.77822 0.80293 0.80960 0.83409 0.84448 0.85188 0.85789 0.87004 0.88690 0.89284 0.92108 0.93381 0.93922 0.94969 0.97292 0.98293 0.99081 1.00153 1.01166 1.01826 1.03149 1.03492 1.04274 1.05743 1.06447 1.06782 1.07499 1.08030 1.10815 1.11187 1.12607 1.14316 1.14500 1.18178 1.18503 1.19591 1.20184 1.21710 1.22539 1.24001 1.26240 1.29178 1.31538 1.33300 1.37615 1.38417 1.48890 1.54190 1.56721 1.59768 1.72382 1.79661 22.30452 22.49103 22.51774 22.52584 22.55240 22.56466 22.58655 22.59578 22.60687 22.64703 22.66568 22.67886 22.68562 22.69864 22.79069 31.54661 31.58848 41.53763 41.56664 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.277306 -0.295815 -0.087445 -0.162215 -0.368624 -0.371597 -0.387189 -0.420001 -0.341925 -0.449131 0.322962 -0.248911 0.210999 -0.349976 -0.345941 -0.262025 -0.262828 -0.498748 -0.537560 0.192556 0.203259 0.211115 0.190870 0.198902 0.251924 0.222488 0.198361 0.191263 0.202243 0.221207 0.223239 0.214483 0.179689 0.245856 0.233936 0.220109 0.222178 0.230330 0.198486 0.198041 0.224790 0.239695 0.218255 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C C C C C C C C C -0.277306 -0.295815 -0.087445 -0.162215 0.027191 0.030387 0.063637 0.000848 0.051581 -0.004685 0.322962 0.145261 0.210999 -0.104119 -0.112006 -0.041916 -0.040650 0.128109 0.145180 0.00000 -5.33639202e-01 -5.34214727e-01 -4.70727537e-01 2.49133873e+02 -9.46136153e+00 1.93666333e+02 4.51038320e+00 5.36299644e+00 1.23557507e+02 -9.3886 -0.0011 -0.0003 0.0001 2.5006 10.0488 20.6445 25.1886 53.0748 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.4705 24.5993 53.0114 64.1811 68.5194 85.5972 96.9725 108.0281 140.1366 176.4716 204.3616 208.1664 228.2648 240.6897 249.7327 273.4258 279.7430 288.4160 325.4308 327.6624 355.8014 398.6958 405.9030 468.2397 478.7453 488.5105 522.6607 537.5174 559.2326 572.7358 620.4380 701.8856 726.2674 738.0100 743.8019 769.6491 810.3776 829.9479 853.9143 867.6342 901.7760 907.5884 916.2918 952.4614 958.4316 961.8023 985.4265 1028.4097 1053.5674 1055.4927 1061.3572 1064.8227 1087.0943 1097.5469 1103.1712 1110.9102 1114.0797 1119.3064 1140.8392 1150.5591 1152.7466 1159.4393 1167.4402 1174.6234 1199.3804 1202.5551 1214.7108 1237.3756 1250.0966 1267.0791 1281.2104 1287.6230 1298.8958 1322.3460 1337.8499 1348.4027 1358.3263 1366.8098 1379.1412 1381.8067 1387.5032 1393.3678 1429.4100 1438.1657 1442.4255 1453.2588 1457.3179 1458.0449 1461.9032 1465.2372 1466.1263 1468.9631 1475.0787 1475.5195 1480.2042 1490.9530 1502.9093 1581.9217 1604.5773 2839.1081 2853.3017 2866.5906 2891.5170 2913.5799 2915.1612 2923.5417 2957.5647 2982.4581 2990.2901 2998.3941 3006.5030 3025.0154 3039.8184 3044.8632 3047.5757 3061.2983 3098.1329 3103.9069 3118.4192 3129.4416 3145.4250 3159.7562 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