Gaussian 09 GINC-KIMIK2067 CBGUSER 000253068 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 158.13509999999997 0 1 AuxInfo=1/0/N:11,8,9,12,13,10,5,7,4,3,6,2,1/E:(2,3)(4,5)/CRV:6.3,8.3/rA:34NCCCCCC3CCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3s4;s1s3;s4;s2;s2;s6s7;s7;s1;s1;s3;s4;s5;s5;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-657.inp" -scrdir="/scratch/" chk=000253068.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000253068 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 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 1 1 1 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 1.0078250 1.0078250 1.0078250 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 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 (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 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 6 12 13 3 4 8 9 5 6 14 5 7 15 16 17 10 18 10 11 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 1.4976 1.4913 1.4956 1.582 1.5837 1.5305 1.5202 1.5583 1.5569 1.0922 1.5611 1.5167 1.09 1.0972 1.0931 1.525 1.1257 1.3469 1.4888 1.0953 1.0951 1.0958 1.0959 1.0963 1.0959 1.0799 1.0975 1.0993 1.0993 1.1067 1.0997 1.101 1.1017 1.0993 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 12 3 3 3 4 4 8 2 2 2 5 5 6 2 2 2 5 5 7 3 3 3 4 4 16 1 1 1 3 3 10 4 4 10 2 2 2 19 19 20 2 2 2 22 22 23 6 6 7 7 7 7 26 26 27 1 1 1 29 29 30 1 1 1 32 32 33 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 13 13 4 8 9 8 9 9 5 6 14 6 14 14 5 7 15 7 15 15 4 16 17 16 17 17 3 10 18 10 18 18 10 11 11 19 20 21 20 21 21 22 23 24 23 24 24 7 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 113.7779 110.9782 109.6934 84.8909 112.1287 119.232 112.4766 117.9357 108.6309 87.5462 109.1525 117.6503 109.8859 117.3847 112.6573 87.3882 109.6393 117.0578 105.8691 118.0701 115.2532 86.4523 116.0234 114.5419 116.4511 114.6239 107.8317 109.7687 115.8996 106.8017 109.4036 106.9658 107.592 117.6822 117.7064 124.6041 112.6612 111.1873 110.8715 107.1585 107.0386 107.6729 110.921 111.0413 113.28 107.6158 107.3428 106.3487 119.6849 116.3807 123.9195 112.7168 111.1108 111.0282 107.2251 107.2748 107.2163 109.3876 114.7537 108.5033 107.6704 107.5535 108.7452 108.9311 114.8532 109.0587 108.2486 106.9324 108.5301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 13 13 13 6 6 6 13 13 13 6 6 6 12 12 12 4 4 4 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 8 8 8 2 2 2 6 6 6 14 14 14 2 2 2 5 5 5 14 14 14 2 2 2 7 7 7 15 15 15 2 2 5 5 15 15 1 1 3 3 18 18 4 4 11 11 4 4 4 10 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 3 10 18 3 10 18 29 30 31 29 30 31 32 33 34 32 33 34 5 6 14 5 6 14 5 6 14 5 7 15 5 7 15 5 7 15 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 4 16 17 4 16 17 4 16 17 1 10 18 1 10 18 1 10 18 3 16 17 3 16 17 3 16 17 10 11 10 11 10 11 7 25 7 25 7 25 6 25 6 25 26 27 28 26 27 28 -83.2499 41.2884 161.1286 152.4642 -82.9974 36.8427 50.0919 -71.013 167.1521 175.0672 53.9623 -67.8726 -176.3113 62.1078 -59.9362 57.1135 -64.4674 173.4886 27.3307 -82.8832 147.1515 -84.8789 164.9072 34.9419 146.6027 36.3888 -93.5765 -27.2804 78.6431 -147.6537 84.5765 -169.4999 -35.7968 -147.7814 -41.8579 91.8453 44.859 165.1711 -75.0764 -48.8222 71.4899 -168.7577 178.7611 -60.9268 58.8256 61.8833 -178.4997 -58.9066 162.3253 -78.0577 41.5354 -68.2224 51.3947 170.9878 -27.6965 -145.4955 87.8098 81.7974 -36.0016 -162.6963 -147.7577 94.4433 -32.2513 -179.2389 52.5404 -63.7215 86.3202 -41.9005 -158.1624 -46.6036 -174.8244 68.9138 27.668 145.0637 -87.7596 -82.0146 35.3811 162.5578 147.123 -95.4813 31.6954 -46.6072 134.3309 46.3245 -132.7374 178.777 -0.2849 -130.9569 50.3906 -6.2304 175.117 109.6331 -69.0195 3.6955 -177.7592 -177.3136 1.2318 179.8006 59.4188 -59.8123 0.8099 -119.572 121.197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 7260 NPrTT= 35847 LenC2= 7014 LenP2D= 24004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.38D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00303 0.00393 0.00452 0.00477 0.00540 0.00848 0.00872 0.01159 0.01544 0.01674 0.01850 0.02161 0.02862 0.02954 0.03138 0.03568 0.03966 0.04422 0.04948 0.05081 0.05313 0.05401 0.05491 0.05637 0.05733 0.05913 0.06196 0.06564 0.06665 0.06824 0.07010 0.07150 0.07293 0.07349 0.07401 0.07572 0.09008 0.09547 0.10714 0.12860 0.14718 0.15363 0.15827 0.15911 0.15990 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16031 0.16063 0.16179 0.16279 0.16336 0.18977 0.19335 0.20923 0.21612 0.22329 0.24121 0.24906 0.25777 0.26941 0.28189 0.29625 0.29890 0.30342 0.31018 0.31361 0.32660 0.33065 0.33310 0.33496 0.33550 0.33565 0.33675 0.33683 0.33734 0.33753 0.33818 0.33948 0.34037 0.34123 0.34146 0.34216 0.34244 0.34321 0.34524 0.34613 0.34770 0.35330 0.36078 0.52031 RFO step: Lambda=-1.01099061D-07. 1 2 0.00108954 0.00000083 0.00000074 0.00000008 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 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 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 2.82399 2.78698 2.78900 3.01761 3.01927 2.92329 2.90823 2.97718 2.93955 2.08521 2.97185 2.89349 2.08612 2.07804 2.08212 2.90924 2.10351 2.57861 2.85679 2.08487 2.09205 2.09193 2.09282 2.09233 2.08332 2.07551 2.08684 2.09483 2.09502 2.08366 2.11376 2.08938 2.09004 2.11484 2.08942 2.03465 1.97075 1.96199 1.47860 1.95422 2.08156 1.96067 2.07489 1.88842 1.51832 1.91362 2.05288 1.94652 2.07228 1.92626 1.51947 1.92992 2.05594 1.85270 2.08030 1.97376 1.50570 2.06402 1.95861 2.01592 1.98040 1.91248 1.97816 2.02857 1.80854 1.89986 1.86086 1.87557 2.04037 2.07211 2.17060 1.97665 1.92622 1.92251 1.87966 1.87798 1.87737 1.92663 1.92468 1.96589 1.87383 1.89022 1.87955 2.09763 2.07000 2.11381 1.95230 1.94037 1.93701 1.88766 1.88614 1.85665 1.92324 1.98974 1.89647 1.88909 1.87823 1.88365 1.90989 1.99846 1.91168 1.87460 1.88405 1.88168 -1.06998 1.15052 -3.07983 2.90233 -1.16035 0.89248 1.05762 -1.07036 3.11151 -2.91070 1.24451 -0.85681 -2.92459 1.25333 -0.86242 1.01271 -1.09255 3.07488 0.49625 -1.45507 2.60902 -1.45817 2.87369 0.65460 2.59554 0.64421 -1.57488 -0.49719 1.35557 -2.62071 1.45066 -2.97976 -0.67287 -2.60278 -0.75002 1.55688 0.79864 2.90742 -1.30532 -0.83061 1.27817 -2.93457 3.12746 -1.04694 1.02351 1.12092 -3.09458 -0.99434 2.88143 -1.33406 0.76617 -1.13870 0.92899 3.02922 -0.50373 -2.54671 1.48346 1.41519 -0.62778 -2.88080 -2.59890 1.64132 -0.61170 -3.04606 0.95084 -1.06759 1.58531 -0.70097 -2.71940 -0.75763 -3.04391 1.22084 0.50340 2.59156 -1.46244 -1.42657 0.66159 2.89078 2.60495 -1.59007 0.63912 -0.80716 2.34998 0.81533 -2.31072 3.12771 0.00167 -2.40281 0.80152 -0.14407 3.06026 1.86486 -1.21400 0.08162 -3.12431 -3.07649 0.00076 3.11591 1.00359 -1.05926 -0.00889 -2.12120 2.09913 -0.00009 -0.00002 -0.00001 0.00001 0.00006 0.00002 -0.00002 0.00003 -0.00007 -0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00000 0.00004 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00002 -0.00005 -0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00004 -0.00003 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00011 -0.00001 -0.00004 0.00003 -0.00003 -0.00002 -0.00001 -0.00002 0.00004 0.00000 -0.00004 -0.00007 -0.00001 0.00002 0.00007 0.00000 -0.00004 -0.00002 0.00004 -0.00002 0.00002 0.00000 -0.00007 0.00006 -0.00008 0.00008 0.00001 0.00006 0.00006 -0.00003 0.00000 0.00002 -0.00011 -0.00002 0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00001 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-0.00001 0.00007 -0.00006 0.00003 0.00004 -0.00005 0.00009 0.00000 -0.00013 -0.00015 -0.00016 -0.00018 -0.00020 -0.00021 -0.00038 -0.00010 -0.00008 0.00003 0.00022 0.00005 -0.00012 0.00016 -0.00032 -0.00003 -0.00007 -0.00007 -0.00001 0.00005 -0.00013 0.00007 0.00013 0.00000 -0.00005 -0.00009 -0.00004 0.00000 -0.00002 -0.00005 -0.00007 -0.00004 -0.00005 -0.00007 0.00001 -0.00010 0.00001 0.00002 -0.00002 -0.00005 -0.00004 0.00002 0.00009 0.00004 -0.00007 -0.00009 0.00025 -0.00003 0.00008 -0.00012 0.00007 0.00014 -0.00008 -0.00012 -0.00002 0.00002 0.00008 0.00022 -0.00004 -0.00030 0.00006 -0.00001 -0.00003 -0.00002 0.00020 -0.00027 0.00008 0.00004 -0.00010 0.00003 0.00001 -0.00006 0.00027 -0.00013 -0.00007 0.00003 0.00004 0.00001 0.00005 0.00004 -0.00006 0.00002 -0.00007 -0.00004 -0.00007 0.00004 0.00001 0.00009 -0.00004 0.00002 -0.00011 0.00005 -0.00008 0.00004 -0.00003 0.00008 -0.00002 0.00001 -0.00013 0.00005 0.00024 -0.00010 -0.00002 -0.00005 -0.00014 -0.00002 -0.00005 0.00000 0.00010 0.00012 0.00065 0.00050 0.00037 0.00047 0.00032 0.00019 -0.00066 -0.00047 -0.00061 -0.00046 -0.00027 -0.00041 0.00026 0.00038 0.00027 0.00010 0.00022 0.00011 -0.00007 0.00002 -0.00007 0.00000 0.00009 0.00000 0.00003 0.00012 0.00003 0.00003 -0.00025 -0.00008 -0.00010 -0.00038 -0.00021 -0.00024 -0.00051 -0.00035 0.00191 0.00189 0.00185 0.00205 0.00202 0.00199 0.00207 0.00205 0.00202 0.00130 0.00125 0.00119 0.00143 0.00138 0.00131 0.00133 0.00128 0.00122 0.00002 0.00036 0.00011 0.00019 0.00052 0.00028 0.00007 0.00041 0.00017 0.00035 0.00044 0.00048 0.00026 0.00035 0.00039 0.00038 0.00047 0.00050 -0.00006 -0.00015 -0.00027 -0.00029 -0.00038 -0.00050 -0.00004 -0.00013 -0.00025 -0.00004 -0.00045 0.00000 -0.00041 -0.00018 -0.00058 -0.00037 0.00021 -0.00053 0.00004 -0.00032 0.00026 0.00039 -0.00021 0.00082 0.00022 -0.00089 -0.00097 -0.00098 -0.00133 -0.00140 -0.00142 -0.00041 -0.00013 -0.00006 -0.00003 0.00021 0.00003 -0.00014 0.00019 -0.00034 -0.00003 -0.00008 -0.00008 -0.00001 0.00007 -0.00013 0.00012 0.00010 -0.00004 -0.00007 -0.00008 -0.00004 -0.00001 -0.00002 -0.00004 -0.00006 -0.00003 -0.00005 -0.00007 0.00001 -0.00008 0.00001 0.00003 -0.00002 -0.00006 -0.00004 0.00013 0.00008 0.00000 -0.00005 -0.00012 0.00023 -0.00004 0.00006 -0.00008 0.00007 0.00010 -0.00014 -0.00013 0.00000 0.00009 0.00008 0.00018 -0.00006 -0.00025 0.00004 0.00001 -0.00003 -0.00009 0.00026 -0.00035 0.00015 0.00005 -0.00004 0.00009 -0.00002 -0.00006 0.00028 -0.00024 -0.00009 0.00004 0.00006 -0.00001 0.00008 0.00004 -0.00006 0.00001 -0.00007 -0.00004 -0.00005 0.00004 0.00002 0.00008 -0.00004 0.00004 -0.00017 0.00010 -0.00007 0.00006 -0.00007 0.00008 -0.00002 0.00002 -0.00015 0.00008 0.00018 -0.00007 -0.00002 -0.00003 -0.00013 -0.00005 -0.00003 0.00002 0.00008 0.00013 0.00099 0.00095 0.00069 0.00077 0.00073 0.00046 -0.00078 -0.00063 -0.00078 -0.00053 -0.00037 -0.00052 0.00025 0.00036 0.00025 -0.00003 0.00009 -0.00002 -0.00009 0.00001 -0.00009 -0.00002 0.00008 -0.00001 0.00000 0.00010 0.00001 0.00005 -0.00019 -0.00004 -0.00011 -0.00034 -0.00019 -0.00021 -0.00045 -0.00029 0.00212 0.00209 0.00208 0.00225 0.00222 0.00221 0.00227 0.00224 0.00223 0.00156 0.00153 0.00147 0.00169 0.00166 0.00160 0.00161 0.00157 0.00151 0.00004 0.00048 0.00023 0.00017 0.00060 0.00035 0.00017 0.00061 0.00035 0.00046 0.00042 0.00059 0.00039 0.00035 0.00051 0.00042 0.00038 0.00054 -0.00009 -0.00027 -0.00038 -0.00029 -0.00047 -0.00058 -0.00009 -0.00028 -0.00038 -0.00007 -0.00053 -0.00003 -0.00048 -0.00018 -0.00063 -0.00051 0.00015 -0.00055 0.00011 -0.00037 0.00029 0.00043 -0.00026 0.00091 0.00023 -0.00102 -0.00112 -0.00114 -0.00151 -0.00161 -0.00163 2.82358 2.78685 2.78894 3.01759 3.01948 2.92333 2.90809 2.97737 2.93922 2.08518 2.97177 2.89341 2.08611 2.07811 2.08199 2.90936 2.10361 2.57857 2.85672 2.08479 2.09201 2.09192 2.09280 2.09229 2.08326 2.07549 2.08679 2.09476 2.09503 2.08358 2.11377 2.08941 2.09003 2.11478 2.08938 2.03478 1.97083 1.96199 1.47855 1.95410 2.08179 1.96063 2.07495 1.88835 1.51839 1.91372 2.05274 1.94640 2.07228 1.92635 1.51954 1.93010 2.05588 1.85244 2.08034 1.97377 1.50567 2.06393 1.95887 2.01557 1.98055 1.91253 1.97812 2.02865 1.80852 1.89980 1.86114 1.87533 2.04028 2.07214 2.17066 1.97664 1.92630 1.92255 1.87959 1.87799 1.87730 1.92659 1.92463 1.96593 1.87386 1.89030 1.87951 2.09767 2.06983 2.11390 1.95223 1.94044 1.93694 1.88774 1.88612 1.85668 1.92309 1.98982 1.89665 1.88901 1.87821 1.88362 1.90975 1.99840 1.91165 1.87462 1.88413 1.88181 -1.06898 1.15147 -3.07914 2.90310 -1.15962 0.89295 1.05684 -1.07099 3.11073 -2.91123 1.24413 -0.85733 -2.92434 1.25370 -0.86217 1.01268 -1.09247 3.07485 0.49616 -1.45507 2.60893 -1.45819 2.87377 0.65459 2.59553 0.64431 -1.57488 -0.49714 1.35539 -2.62075 1.45055 -2.98011 -0.67306 -2.60299 -0.75046 1.55659 0.80076 2.90951 -1.30323 -0.82837 1.28038 -2.93236 3.12973 -1.04470 1.02574 1.12248 -3.09305 -0.99288 2.88312 -1.33240 0.76777 -1.13710 0.93056 3.03074 -0.50369 -2.54623 1.48369 1.41536 -0.62718 -2.88044 -2.59873 1.64192 -0.61135 -3.04560 0.95127 -1.06701 1.58570 -0.70062 -2.71889 -0.75722 -3.04353 1.22138 0.50331 2.59129 -1.46281 -1.42686 0.66113 2.89021 2.60485 -1.59035 0.63873 -0.80723 2.34946 0.81530 -2.31120 3.12754 0.00104 -2.40332 0.80167 -0.14462 3.06037 1.86449 -1.21371 0.08205 -3.12457 -3.07558 0.00099 3.11489 1.00248 -1.06040 -0.01040 -2.12281 2.09750 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000013 0.004698 0.001090 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.710976e-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 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 6 12 13 3 4 8 9 5 6 14 5 7 15 16 17 10 18 10 11 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 1.4944 1.4748 1.4759 1.5969 1.5977 1.5469 1.539 1.5755 1.5555 1.1034 1.5726 1.5312 1.1039 1.0997 1.1018 1.5395 1.1131 1.3645 1.5117 1.1033 1.1071 1.107 1.1075 1.1072 1.1024 1.0983 1.1043 1.1085 1.1086 1.1026 1.1186 1.1057 1.106 1.1191 1.1057 -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 = -0.0001|-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 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 6 6 12 3 3 3 4 4 8 2 2 2 5 5 6 2 2 2 5 5 7 3 3 3 4 4 16 1 1 1 3 3 10 4 4 10 2 2 2 19 19 20 2 2 2 22 22 23 6 6 7 7 7 7 26 26 27 1 1 1 29 29 30 1 1 1 32 32 33 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 13 13 4 8 9 8 9 9 5 6 14 6 14 14 5 7 15 7 15 15 4 16 17 16 17 17 3 10 18 10 18 18 10 11 11 19 20 21 20 21 21 22 23 24 23 24 24 7 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 116.5767 112.9155 112.4137 84.7174 111.9685 119.2645 112.3384 118.8824 108.1986 86.9934 109.6426 117.6215 111.5275 118.7329 110.3667 87.059 110.576 117.7967 106.1518 119.1924 113.0882 86.2701 118.2594 112.2202 115.5037 113.4683 109.5772 113.3403 116.2284 103.6218 108.8542 106.6192 107.4621 116.9046 118.7229 124.3659 113.2536 110.3642 110.1518 107.6963 107.6001 107.5654 110.3878 110.276 112.6374 107.3627 108.3017 107.6902 120.1854 118.6024 121.1123 111.8585 111.1753 110.9826 108.155 108.068 106.3785 110.1937 114.0038 108.6596 108.2368 107.6145 107.9252 109.4285 114.5033 109.5314 107.4068 107.9483 107.8121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 13 13 13 6 6 6 13 13 13 6 6 6 12 12 12 4 4 4 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 8 8 8 2 2 2 6 6 6 14 14 14 2 2 2 5 5 5 14 14 14 2 2 2 7 7 7 15 15 15 2 2 5 5 15 15 1 1 3 3 18 18 4 4 11 11 4 4 4 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 3 10 18 3 10 18 29 30 31 29 30 31 32 33 34 32 33 34 5 6 14 5 6 14 5 6 14 5 7 15 5 7 15 5 7 15 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 4 16 17 4 16 17 4 16 17 1 10 18 1 10 18 1 10 18 3 16 17 3 16 17 3 16 17 10 11 10 11 10 11 7 25 7 25 7 25 6 25 6 25 26 27 28 26 27 -61.3053 65.92 -176.4611 166.2913 -66.4833 51.1356 60.597 -61.3269 178.2765 -166.7711 71.3049 -49.0916 -167.5667 71.8108 -49.4132 58.0239 -62.5986 176.1774 28.4331 -83.3696 149.4858 -83.547 164.6504 37.5058 148.7132 36.9106 -90.234 -28.4868 77.6686 -150.1558 83.1166 -170.7279 -38.5524 -149.1282 -42.9728 89.2028 45.7587 166.583 -74.7891 -47.5907 73.2336 -168.1385 179.1904 -59.9854 58.6425 64.2238 -177.3062 -56.9717 165.0938 -76.4363 43.8983 -65.2428 53.2271 173.5616 -28.8617 -145.9155 84.9962 81.0846 -35.9692 -165.0574 -148.9058 94.0404 -35.0478 -174.5266 54.4793 -61.1684 90.8316 -40.1625 -155.8102 -43.4092 -174.4033 69.949 28.8425 148.4854 -83.7914 -81.7364 37.9066 165.6297 149.2526 -91.1045 36.6187 -46.2467 134.6442 46.7148 -132.3943 179.2048 0.0956 -137.6707 45.9237 -8.2546 175.3399 106.8484 -69.5571 4.6764 -179.0097 -176.2701 0.0438 178.5282 57.5017 -60.6911 -0.5093 -121.5358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.13509999999997 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.15951 0.83073 0.83714 0.78826 0.88346 1.15396 0.93757 0.06953 0.35151 0.09351 1.17439 0.81396 0.72607 0.47383 0.85764 0.83878 0.86533 -0.04951 -0.04005 -0.04755 1.17438 0.81395 0.72337 0.62740 0.85500 0.90508 0.84079 0.00449 0.29100 0.04464 1.17432 0.81394 0.72167 0.66963 0.89512 0.87282 0.85808 0.23738 0.05523 0.09574 1.17429 0.81409 0.72401 0.64457 0.89231 0.88172 0.88286 0.22975 0.19130 0.11977 1.17439 0.81399 0.72849 0.60891 0.80386 0.88433 0.89633 -0.03705 0.08671 0.11970 1.17441 0.81394 0.75722 0.35033 0.88600 0.88411 0.80405 -0.12105 -0.14468 0.06786 1.17422 0.81422 0.72533 0.70799 0.90019 0.90646 0.92006 0.19908 0.20869 0.23748 1.17419 0.81422 0.72401 0.71108 0.92453 0.92768 0.88357 0.24338 0.24959 0.15382 1.17433 0.81399 0.73994 0.55880 0.90348 0.88556 0.83981 0.18401 0.15942 0.25494 1.17417 0.81427 0.72559 0.73100 0.92866 0.89425 0.92535 0.25751 0.17267 0.24314 1.17428 0.81426 0.73298 0.70168 0.93632 0.87916 0.86629 0.21371 0.16581 0.14785 1.17430 0.81426 0.73587 0.68759 0.87882 0.93849 0.86069 0.17866 0.22264 0.16077 0.52274 0.20925 0.52503 0.22029 0.52328 0.25259 0.51984 0.24786 0.51069 0.27136 0.51777 0.25037 0.51541 0.27136 0.51464 0.26667 0.51432 0.27031 0.51461 0.27385 0.51414 0.23811 0.52418 0.22861 0.51350 0.25709 0.51129 0.26084 0.51098 0.26206 0.51644 0.26052 0.51662 0.27890 0.51536 0.26605 0.51487 0.26098 0.51774 0.28480 0.51550 0.25540 0.3390 0.9502 0.3498 1.0678 -79.1320 -82.2667 -81.0645 -1.4465 -2.0130 -0.8166 1.6891 -1.4457 -0.2435 -1.4465 -2.0130 -0.8166 -4.8947 25.1333 -18.9587 6.6000 12.8376 -2.1917 -2.3103 5.6598 -0.2135 2.1782 -1811.6958 -940.0416 -587.5275 24.9331 27.4562 0.7835 -21.0398 14.7153 -15.2581 -486.3361 -406.0433 -249.2137 -9.5955 -1.5465 4.4742 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:11,8,9,12,13,10,5,7,4,3,6,2,1/E:(2,3)(4,5)/CRV:6.3,8.3/rA:34NCCCCCC3CCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3s4;s1s3;s4;s2;s2;s6s7;s7;s1;s1;s3;s4;s5;s5;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.931754 0.000000 2.548507 1.596851 0.000000 4.097562 1.597729 2.152411 0.000000 3.393878 2.183594 1.575454 1.572634 0.000000 1.494390 2.576749 1.555544 2.833813 2.588497 0.000000 3.722280 2.572311 2.750475 1.531168 2.481404 2.518833 0.000000 5.123570 1.546941 2.605988 2.612383 2.899370 3.942034 3.945885 0.000000 4.436632 1.538968 2.705739 2.701200 3.609010 3.008684 3.055129 2.499698 0.000000 2.576197 2.923285 2.517455 2.469277 2.816015 1.539503 1.364541 4.438559 3.210235 0.000000 5.045890 3.837946 4.247055 2.618141 3.742143 3.948925 1.511746 5.056704 4.085911 2.544838 0.000000 1.474807 4.600392 3.105847 4.371220 3.308368 2.525930 4.084828 5.653680 5.446044 3.193023 5.282723 0.000000 1.475876 5.030137 3.856356 5.197282 4.743906 2.475674 4.473589 6.337192 5.173910 3.133109 5.582387 2.452168 0.000000 2.701794 2.324089 1.103445 3.164467 2.317555 2.198194 3.850852 2.830088 3.309524 3.483084 5.349947 3.250012 4.039537 0.000000 5.182455 2.327320 3.168418 1.103927 2.320636 3.934918 2.211069 2.847476 3.299832 3.412839 2.708403 5.343641 6.273403 4.092280 0.000000 3.244425 3.176329 2.309069 2.274122 1.099654 2.806375 2.637370 3.998660 4.476927 2.814243 3.729459 2.745345 4.523277 2.984164 2.937779 0.000000 4.233085 2.634657 2.238062 2.251058 1.101810 3.543296 3.464835 2.724323 4.170455 3.909641 4.601142 4.017750 5.657146 2.593078 2.624585 1.798663 0.000000 2.062957 2.768358 2.156211 3.456202 3.485661 1.113131 3.129920 4.089659 2.643235 2.153506 4.467129 3.405467 2.570463 2.559198 4.515603 3.870673 4.354996 0.000000 5.292988 2.226616 2.789584 2.810301 2.640361 4.297311 4.285063 1.103264 3.492214 4.823742 5.389615 5.547459 6.640275 2.885002 2.932499 3.678134 2.063145 4.668391 0.000000 6.054601 2.193289 3.557951 2.970692 3.653750 4.760932 4.277990 1.107065 2.741948 4.996929 5.121371 6.598127 7.199494 3.911647 2.836641 4.720908 3.468063 4.849992 1.784746 0.000000 5.302931 2.190522 2.973986 3.563582 3.667738 4.241174 4.755635 1.107000 2.727488 5.012892 5.955939 5.980641 6.457972 2.837137 3.925829 4.747747 3.481506 4.169918 1.783597 1.786267 0.000000 4.549412 2.186877 3.013247 3.621160 4.224155 3.306912 4.010234 2.785242 1.107473 3.897233 5.133066 5.702240 5.216864 3.267751 4.280998 5.116431 4.691762 2.666896 3.800133 3.158296 2.551229 0.000000 5.508670 2.185255 3.635578 3.100658 4.265837 4.050839 3.555683 2.683047 1.107213 4.013911 4.267923 6.451935 6.230797 4.249866 3.345694 5.173394 4.699351 3.726683 3.727196 2.455678 2.983731 1.784452 0.000000 4.133353 2.211303 2.993287 2.901964 3.878115 2.719987 2.662199 3.485924 1.102444 2.598409 3.576229 5.221552 4.616049 3.739265 3.594708 4.538171 4.659766 2.264340 4.385341 3.737362 3.779436 1.791276 1.784134 0.000000 2.891048 3.968994 3.538507 3.493765 3.846360 2.279318 2.148738 5.503087 4.012368 1.098315 2.802332 3.503009 2.924545 4.417423 4.343744 3.659658 4.947825 2.664360 5.920770 6.020145 6.035781 4.638673 4.772121 3.183613 0.000000 5.148030 4.643158 4.869312 3.560039 4.522680 4.227322 2.178987 5.982836 4.703736 2.695076 1.104307 5.413115 5.400542 5.949717 3.790975 4.353279 5.473415 4.673476 6.361222 6.103009 6.807140 5.677000 4.961159 3.976115 2.493437 0.000000 5.569753 4.369358 4.694781 2.896901 3.820602 4.596631 2.173688 5.406006 4.895140 3.278801 1.108536 5.527718 6.226307 5.772759 2.713933 3.645372 4.532798 5.280102 5.536925 5.442874 6.400836 5.957556 5.033406 4.537120 3.583512 1.791987 0.000000 5.813087 3.926884 4.711913 2.916757 4.318983 4.556027 2.171346 4.997446 3.912829 3.269954 1.108639 6.203507 6.342703 5.799160 2.750272 4.529485 5.068087 4.884944 5.460977 4.835867 5.888945 4.996968 3.810967 3.468868 3.570944 1.791085 1.775112 0.000000 2.124507 4.312230 2.783504 4.103876 2.757507 2.805303 4.203573 5.118462 5.401571 3.596087 5.471973 1.102628 3.395424 2.771137 4.999463 2.255433 3.222287 3.747429 4.832583 6.098996 5.457133 5.654714 6.359072 5.393116 4.165781 5.805178 5.597065 6.339217 0.000000 2.183657 4.857033 3.554632 4.268487 3.384286 2.876033 3.736251 6.014024 5.702468 2.966569 4.694004 1.118552 2.867893 3.978597 5.142527 2.567387 4.190621 3.851949 5.901086 6.849523 6.509217 6.143536 6.626269 5.359220 3.112106 4.724152 4.825959 5.710437 1.799691 0.000000 2.107356 5.621706 4.082024 5.472860 4.357623 3.452247 5.155805 6.618074 6.407780 4.180136 6.306164 1.105654 2.608693 4.031066 6.443453 3.768243 4.969233 4.168480 6.481527 7.603418 6.847093 6.555944 7.447524 6.161625 4.324992 6.341520 6.540070 7.250066 1.782162 1.798583 0.000000 2.118342 5.938052 4.629630 6.133863 5.485376 3.416178 5.492674 7.143737 6.156859 4.178711 6.604263 2.688848 1.106004 4.613418 7.212767 5.182178 6.305379 3.523587 7.360855 8.071206 7.188556 6.103698 7.236273 5.665795 3.962365 6.404198 7.177764 7.407657 3.626879 3.233660 2.367189 0.000000 2.191052 5.418449 4.382437 5.306427 5.021013 2.901126 4.304355 6.839338 5.521911 2.982235 5.162223 2.807082 1.119125 4.787282 6.315330 4.652730 6.023419 3.117286 7.150707 7.610843 7.101511 5.741919 6.501777 4.804270 2.418029 4.788638 5.787159 5.984143 3.853979 2.776674 3.014662 1.793389 0.000000 2.119397 4.986179 4.037128 5.411715 5.175261 2.646965 4.704937 6.284357 4.819428 3.373126 5.814191 3.402590 1.105673 4.181485 6.490128 5.161432 6.085149 2.253659 6.749540 7.095196 6.281294 4.707848 5.859298 4.216825 3.163589 5.630049 6.602986 6.419272 4.217730 3.868154 3.621408 1.788697 1.797770 0.000000 1.0881623 0.6306986 0.5390943 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= 171 171 171 171 171 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 7260 NPrTT= 35847 LenC2= 7003 LenP2D= 23902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.37D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 171 171 171 171 171 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -523.493898524220 -523.597245036087 -0.103346511866 -523.807619165044 -0.210374128958 -523.808588893470 -0.000969728426 -523.811227066909 -0.002638173439 -523.811295281090 -0.000068214181 -523.811320199098 -0.000024918008 -523.811564758385 -0.000244559287 -523.811564994871 -0.000000236487 -523.811565162333 -0.000000167461 -523.811565252101 -0.000000089768 -523.811565260363 -0.000000008262 -523.811565261021 -0.000000000658 -523.811565261065 -0.000000000045 -523.811565261052 0.000000000014 -523.811565261 15 5.214604800584e+02 -2.976045036954e+03 1.050612425335e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383087. IVT= 109434 IEndB= 109434 NGot= 402653184 MDV= 291858870 LenX= 291858870 LenY= 291828845 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.33378027e-01 3.73826173e-01 1.37611651e-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 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 1 1 1 -0.010353385 0.010170839 0.010995479 0.001687975 -0.000510425 -0.001245683 0.002021453 0.002783950 0.005114681 -0.003477965 -0.003360033 -0.001636605 -0.002238262 0.002638832 -0.005952084 0.005230527 -0.013135918 -0.002454428 0.008777935 0.006755646 -0.004169794 -0.000641644 -0.000506590 -0.004744140 -0.000622181 0.001152377 0.006745092 -0.008950618 -0.014126312 0.000475391 -0.000449011 0.009119152 0.003157681 0.004154532 -0.012551454 -0.008147666 0.002937940 -0.012636603 -0.010138879 -0.004619591 -0.005844899 0.002031573 0.006614485 0.006624498 -0.000883407 0.006287530 0.003349414 -0.001515120 0.004545879 -0.004976491 -0.002459671 -0.003948383 0.002028001 -0.008211101 -0.000847160 -0.000165692 -0.005988999 0.006915071 0.002730055 0.002377003 -0.000699023 -0.006393428 0.003361692 -0.000496839 -0.007366680 0.002258318 0.007492004 0.000007523 0.000388834 -0.003545653 0.002764947 0.001163892 -0.004512617 0.010017844 0.007302355 -0.003750848 0.001805032 0.002962353 0.002574443 0.002728898 -0.005012619 0.005931483 0.000321673 0.001232442 -0.009336195 -0.000928341 0.003460759 -0.001691474 0.008352131 0.004711397 -0.003389252 -0.000329374 -0.000438978 -0.002548418 0.000629974 -0.001281892 -0.000450812 0.009887377 0.004463490 0.001398072 -0.001035926 0.002078632 0.014126312 0.005417364 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -523.821903521283 -523.821929062576 -0.000025541293 -523.821972460954 -0.000043398377 -523.821972432586 0.000000028368 -523.821973023682 -0.000000591096 -523.821973040178 -0.000000016496 -523.821973046168 -0.000000005990 -523.821973046577 -0.000000000409 -523.821973046612 -0.000000000035 -523.821973046597 0.000000000015 -523.821973047 10 5.209618553498e+02 -2.958490543571e+03 1.042127011274e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383087. IVT= 109434 IEndB= 109434 NGot= 402653184 MDV= 291858870 LenX= 291858870 LenY= 291828845 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= 14878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.976661 -9.918836 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0.478188 0.481047 0.507819 0.530594 0.537083 0.541373 0.555150 0.584074 0.590757 0.621024 0.636452 0.672792 0.696386 0.704216 0.754145 0.784166 0.791263 0.845643 0.883369 0.901172 0.917740 0.922573 0.955185 0.961555 1.000721 1.019564 1.028790 1.041497 1.062554 1.075742 1.084313 1.100068 1.104271 1.124555 1.133401 1.136247 1.149348 1.169446 1.170804 1.178969 1.209610 1.224529 1.244453 1.269983 1.289216 1.301344 1.324578 1.342836 1.369453 1.409232 1.527432 1.598219 22.423958 22.537456 22.576446 22.608198 22.621719 22.639992 22.646437 22.668659 22.674984 22.704494 22.729559 22.776202 31.568715 22.049447 15.959055 15.960003 15.957663 15.956105 15.957487 15.957108 15.957695 15.956060 15.956726 15.954590 15.956206 15.955928 1.664966 1.383483 1.467363 1.411699 1.403472 1.421029 1.369222 1.458188 1.467555 1.361519 1.441459 1.329948 1.015747 1.274082 1.050389 1.150675 1.012013 1.021274 1.130762 1.050304 1.050612 1.041383 1.204145 1.055361 1.040924 1.109431 1.257867 1.188635 1.218093 1.272867 1.164648 1.248776 1.412104 1.399164 1.426479 1.252339 1.718879 1.417772 1.110405 1.053934 1.179810 1.210457 1.224743 1.188014 1.159046 1.178164 1.185845 1.182967 1.176341 1.291764 1.014241 1.091090 1.179661 1.120591 1.003744 1.116408 0.966745 1.138372 1.177473 1.299149 1.058098 1.280908 1.153799 1.415796 1.211265 1.259355 1.590169 1.346620 1.366451 1.445455 1.741834 1.570526 1.744568 1.441134 1.564889 1.411999 1.397490 1.293741 1.691827 1.572445 1.437305 1.260624 1.877712 2.348753 2.166694 2.178128 1.905490 2.035941 1.968226 2.025840 1.910895 2.062423 2.114002 1.719518 2.214378 2.016192 2.272099 2.070549 2.078204 2.253048 2.306891 2.032378 1.823390 2.381597 2.154270 1.936059 2.164667 2.152269 1.981975 2.086965 2.381063 2.769700 2.781646 3.110597 2.818233 3.063800 3.118387 2.922402 2.850998 2.923433 2.785981 2.727847 2.781177 2.682625 2.732217 2.815180 2.661599 2.986731 2.686390 2.622584 2.625523 2.682824 2.711584 2.824048 2.789473 2.762250 2.627893 2.694951 2.714637 2.810658 2.914958 2.761992 2.802230 3.208996 3.589052 3.592984 57.411296 57.397744 57.403040 57.399278 57.408931 57.391730 57.400845 57.401107 57.391126 57.399327 57.377491 57.392710 80.070582 5.209618553498D+02 PT1855.600S 2018-02-15T11:00:50.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 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 H H H -0.105177 0.387096 -0.280103 -0.393938 -0.554679 -0.079650 0.527797 -0.793710 -0.806077 -0.514293 -0.866614 -0.632346 -0.652088 0.268008 0.254676 0.224129 0.232299 0.217957 0.231860 0.213226 0.218693 0.215372 0.211536 0.247743 0.247209 0.229409 0.227867 0.226959 0.223037 0.204485 0.218596 0.224154 0.197465 0.229103 0.00000 -9.89774 -9.89552 -9.89201 -9.88593 -9.88368 -9.87772 -9.87711 -9.87137 -0.82563 -0.78652 -0.70373 -0.66614 -0.65484 -0.62577 -0.60745 -0.59951 -0.56203 -0.53997 -0.50032 -0.48819 -0.43628 -0.42156 -0.41636 -0.40201 -0.39172 -0.37762 -0.37207 -0.36459 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1.36945 1.40923 1.52743 1.59822 22.42396 22.53746 22.57645 22.60820 22.62172 22.63999 22.64644 22.66866 22.67498 22.70449 22.72956 22.77620 31.56872 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -13.97666 -9.91884 -9.90746 -9.90205 -9.89972 -9.89774 -9.89552 -9.89201 -9.88593 -9.88368 -9.87772 -9.87711 -9.87137 -0.82563 -0.78652 -0.70373 -0.66614 -0.65484 -0.62577 -0.60745 -0.59951 -0.56203 -0.53997 -0.50032 -0.48819 -0.43628 -0.42156 -0.41636 -0.40201 -0.39172 -0.37762 -0.37207 -0.36459 -0.35733 -0.35264 -0.35082 -0.33528 -0.32878 -0.32283 -0.31889 -0.31384 -0.31194 -0.30405 -0.29961 -0.27565 -0.25143 -0.24986 -0.23755 -0.19255 -0.14676 -0.01345 0.07801 0.08475 0.09147 0.10082 0.10383 0.11050 0.11500 0.11654 0.12273 0.13438 0.13886 0.14191 0.14786 0.15067 0.15418 0.15965 0.16478 0.17158 0.17669 0.18260 0.18796 0.19369 0.19859 0.20344 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 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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 1.15937 0.83092 0.82619 0.75156 0.88828 1.22872 0.89804 0.07501 0.42477 0.01738 1.17445 0.81396 0.72522 0.50101 0.84511 0.83196 0.85923 -0.04006 -0.02939 -0.04634 1.17440 0.81399 0.72047 0.65390 0.85309 0.89688 0.83890 0.02580 0.26910 0.05887 1.17437 0.81396 0.72033 0.68229 0.88914 0.86501 0.85053 0.23651 0.05392 0.08835 1.17433 0.81412 0.72430 0.65360 0.88636 0.87888 0.87511 0.23025 0.20551 0.11599 1.17439 0.81399 0.72935 0.60727 0.79746 0.88168 0.90408 -0.03017 0.05825 0.11786 1.17446 0.81395 0.75587 0.38104 0.87999 0.86993 0.79911 -0.11107 -0.13044 0.06491 1.17425 0.81424 0.72394 0.71637 0.89323 0.89978 0.91291 0.19808 0.20693 0.23105 1.17423 0.81424 0.72268 0.72308 0.91850 0.91980 0.87641 0.23914 0.24208 0.15729 1.17438 0.81401 0.73951 0.58380 0.89331 0.87861 0.83003 0.15719 0.14732 0.25463 1.17421 0.81429 0.72412 0.74000 0.92359 0.88462 0.91882 0.25662 0.17478 0.24023 1.17428 0.81432 0.73208 0.70504 0.93058 0.91373 0.83468 0.20848 0.20501 0.12426 1.17429 0.81431 0.73396 0.68805 0.88140 0.92984 0.86264 0.17958 0.21602 0.15704 0.51808 0.22427 0.51941 0.24133 0.51840 0.22950 0.51630 0.26340 0.51576 0.25893 0.51457 0.25869 0.51064 0.27935 0.51022 0.27521 0.50965 0.27928 0.51015 0.28255 0.51132 0.24516 0.51610 0.25819 0.51046 0.26253 0.50779 0.26711 0.50740 0.26832 0.51621 0.24078 0.50931 0.29512 0.51341 0.27987 0.51324 0.26626 0.51115 0.29957 0.51390 0.26355 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 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 H H H -0.100254 0.364840 -0.305399 -0.374421 -0.558446 -0.054176 0.502241 -0.770795 -0.787452 -0.472799 -0.851289 -0.642454 -0.637143 0.257655 0.239252 0.252102 0.220301 0.225305 0.226742 0.210014 0.214567 0.211075 0.207294 0.243522 0.225705 0.227003 0.225093 0.224284 0.243013 0.195570 0.206721 0.220498 0.189280 0.222549 0.00000 1.75685133e-01 2.98349106e-01 3.81257020e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4465 0.7583 0.0969 0.8854 -79.1957 -82.6420 -80.9268 -1.2531 -1.1450 0.2246 1.7258 -1.7205 -0.0053 -1.2531 -1.1450 0.2246 -4.4933 24.7076 -20.0517 8.7078 11.5551 -3.9347 -3.1080 4.2352 -2.5553 0.0326 -1836.7424 -945.3774 -627.9286 20.5689 32.2869 -7.8905 -47.1348 13.6432 -43.2400 -495.9738 -417.9918 -257.1570 -16.0839 4.0151 4.8358 0 -523.821973 4.286E-9 2.312E-5 1.2831246,-1.2791821,-0.0039425,-0.9316143,-0.8512557,0.1669867 C01 [X(C12H21N1)] 0.1756851 0.2983491 0.0381257 @ 0.000082675 0.000034061 0.000019379 0.000006032 -0.000037430 0.000074384 -0.000053241 0.000019348 0.000050201 -0.000025057 0.000026400 -0.000018360 0.000020424 -0.000006202 -0.000036686 -0.000015968 -0.000063548 -0.000082235 -0.000014715 0.000037623 -0.000064975 -0.000005702 -0.000015257 -0.000023531 0.000014648 0.000004221 0.000005159 -0.000014731 0.000006726 -0.000015237 -0.000003984 0.000014802 -0.000005208 0.000011557 -0.000045335 0.000011734 0.000001632 -0.000000918 0.000032707 0.000002284 0.000008073 0.000004464 0.000000624 0.000003248 0.000003941 -0.000002188 0.000019858 0.000004638 -0.000013526 0.000022548 0.000022428 -0.000002320 -0.000004343 0.000041346 0.000011975 0.000006287 0.000022866 -0.000008389 -0.000011021 0.000004774 0.000002576 -0.000005664 -0.000000686 0.000012943 -0.000001040 -0.000004215 -0.000013435 0.000008244 -0.000006426 0.000009791 -0.000014814 -0.000012454 0.000001207 -0.000006420 -0.000000174 0.000001337 -0.000010290 -0.000014048 0.000008031 -0.000016058 0.000009245 0.000000578 0.000003409 0.000005833 -0.000014546 0.000012799 0.000022305 -0.000000134 0.000000404 -0.000002688 -0.000005569 0.000004948 -0.000014968 0.000004726 0.000005121 -0.000009198 -0.000001970 -0.000005139 -0.000010844 0.000002436 0.000005363 -0.000013471 158.13509999999997 AuxInfo=1/0/N:11,8,9,12,13,10,5,7,4,3,6,2,1/E:(2,3)(4,5)/CRV:6.3,8.3/rA:34NCCCCCC3CCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3s4;s1s3;s4;s2;s2;s6s7;s7;s1;s1;s3;s4;s5;s5;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000253068 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H21N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.13509999999997 0 1 AuxInfo=1/0/N:11,8,9,12,13,10,5,7,4,3,6,2,1/E:(2,3)(4,5)/CRV:6.3,8.3/rA:34NCCCCCC3CCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3s4;s1s3;s4;s2;s2;s6s7;s7;s1;s1;s3;s4;s5;s5;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1290.inp" -scrdir="/scratch/" chk=000253068-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000253068 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 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 1 1 1 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 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000341 0.000089 0.044679 0.010683 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.080685e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 871.5796931929 172 396 172 50 50 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 34 34 34 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 0 158.13509999999997 AuxInfo=1/0/N:11,8,9,12,13,10,5,7,4,3,6,2,1/E:(2,3)(4,5)/CRV:6.3,8.3/rA:34NCCCCCC3CCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3s4;s1s3;s4;s2;s2;s6s7;s7;s1;s1;s3;s4;s5;s5;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.931754 0.000000 2.548507 1.596850 0.000000 4.097562 1.597728 2.152411 0.000000 3.393878 2.183594 1.575453 1.572634 0.000000 1.494391 2.576749 1.555545 2.833813 2.588497 0.000000 3.722280 2.572311 2.750475 1.531168 2.481404 2.518833 0.000000 5.123570 1.546940 2.605987 2.612382 2.899370 3.942034 3.945884 0.000000 4.436633 1.538969 2.705739 2.701200 3.609010 3.008683 3.055129 2.499698 0.000000 2.576197 2.923285 2.517455 2.469277 2.816015 1.539503 1.364541 4.438559 3.210235 0.000000 5.045890 3.837947 4.247055 2.618141 3.742143 3.948924 1.511747 5.056704 4.085912 2.544838 0.000000 1.474806 4.600392 3.105847 4.371220 3.308368 2.525930 4.084828 5.653679 5.446044 3.193023 5.282723 0.000000 1.475876 5.030137 3.856357 5.197283 4.743906 2.475675 4.473590 6.337192 5.173910 3.133110 5.582388 2.452168 0.000000 2.701794 2.324088 1.103445 3.164467 2.317554 2.198194 3.850852 2.830088 3.309524 3.483085 5.349947 3.250012 4.039537 0.000000 5.182455 2.327321 3.168419 1.103928 2.320636 3.934918 2.211069 2.847476 3.299833 3.412839 2.708403 5.343641 6.273404 4.092280 0.000000 3.244425 3.176329 2.309069 2.274123 1.099654 2.806376 2.637371 3.998660 4.476928 2.814243 3.729460 2.745344 4.523277 2.984164 2.937780 0.000000 4.233085 2.634656 2.238062 2.251058 1.101810 3.543296 3.464835 2.724322 4.170455 3.909640 4.601142 4.017750 5.657146 2.593077 2.624585 1.798663 0.000000 2.062957 2.768358 2.156211 3.456201 3.485661 1.113131 3.129920 4.089659 2.643235 2.153507 4.467130 3.405467 2.570463 2.559198 4.515604 3.870674 4.354995 0.000000 5.292988 2.226616 2.789584 2.810301 2.640361 4.297311 4.285063 1.103263 3.492214 4.823742 5.389615 5.547459 6.640276 2.885002 2.932499 3.678135 2.063145 4.668391 0.000000 6.054601 2.193288 3.557950 2.970691 3.653750 4.760931 4.277989 1.107064 2.741948 4.996929 5.121371 6.598126 7.199494 3.911647 2.836641 4.720908 3.468062 4.849991 1.784745 0.000000 5.302931 2.190522 2.973986 3.563581 3.667738 4.241174 4.755635 1.107000 2.727488 5.012892 5.955940 5.980641 6.457972 2.837137 3.925830 4.747747 3.481506 4.169918 1.783597 1.786266 0.000000 4.549412 2.186877 3.013247 3.621160 4.224155 3.306912 4.010233 2.785243 1.107472 3.897233 5.133066 5.702239 5.216864 3.267752 4.280999 5.116432 4.691762 2.666896 3.800133 3.158296 2.551229 0.000000 5.508671 2.185256 3.635578 3.100657 4.265837 4.050839 3.555682 2.683046 1.107214 4.013911 4.267924 6.451935 6.230797 4.249866 3.345694 5.173394 4.699351 3.726684 3.727195 2.455678 2.983731 1.784452 0.000000 4.133354 2.211304 2.993288 2.901964 3.878115 2.719986 2.662199 3.485924 1.102444 2.598409 3.576229 5.221552 4.616049 3.739265 3.594709 4.538172 4.659766 2.264340 4.385341 3.737362 3.779436 1.791276 1.784135 0.000000 2.891049 3.968994 3.538507 3.493765 3.846361 2.279318 2.148738 5.503087 4.012368 1.098315 2.802331 3.503010 2.924546 4.417423 4.343744 3.659658 4.947825 2.664361 5.920771 6.020145 6.035781 4.638673 4.772121 3.183613 0.000000 5.148030 4.643159 4.869312 3.560040 4.522681 4.227322 2.178987 5.982836 4.703737 2.695075 1.104307 5.413115 5.400542 5.949718 3.790976 4.353280 5.473415 4.673477 6.361223 6.103010 6.807141 5.677001 4.961159 3.976116 2.493437 0.000000 5.569753 4.369358 4.694781 2.896901 3.820602 4.596631 2.173688 5.406006 4.895140 3.278800 1.108535 5.527719 6.226308 5.772759 2.713933 3.645372 4.532798 5.280103 5.536925 5.442873 6.400836 5.957556 5.033406 4.537121 3.583512 1.791987 0.000000 5.813087 3.926885 4.711914 2.916758 4.318983 4.556026 2.171346 4.997446 3.912830 3.269953 1.108639 6.203507 6.342704 5.799161 2.750273 4.529486 5.068087 4.884945 5.460978 4.835868 5.888945 4.996968 3.810968 3.468869 3.570943 1.791085 1.775111 0.000000 2.124506 4.312230 2.783504 4.103876 2.757507 2.805304 4.203573 5.118462 5.401571 3.596087 5.471973 1.102627 3.395424 2.771137 4.999464 2.255433 3.222288 3.747429 4.832584 6.098996 5.457133 5.654714 6.359072 5.393116 4.165782 5.805178 5.597065 6.339217 0.000000 2.183656 4.857032 3.554632 4.268487 3.384286 2.876032 3.736251 6.014023 5.702468 2.966568 4.694004 1.118552 2.867893 3.978596 5.142527 2.567387 4.190621 3.851949 5.901087 6.849522 6.509216 6.143535 6.626269 5.359220 3.112106 4.724152 4.825960 5.710437 1.799690 0.000000 2.107356 5.621706 4.082024 5.472861 4.357623 3.452248 5.155806 6.618074 6.407780 4.180136 6.306164 1.105655 2.608694 4.031066 6.443453 3.768243 4.969233 4.168480 6.481527 7.603417 6.847093 6.555944 7.447524 6.161625 4.324993 6.341521 6.540070 7.250066 1.782161 1.798583 0.000000 2.118342 5.938052 4.629630 6.133863 5.485375 3.416178 5.492674 7.143737 6.156859 4.178711 6.604263 2.688848 1.106004 4.613418 7.212768 5.182178 6.305379 3.523587 7.360855 8.071206 7.188557 6.103698 7.236273 5.665795 3.962366 6.404198 7.177764 7.407657 3.626878 3.233659 2.367189 0.000000 2.191053 5.418449 4.382437 5.306427 5.021013 2.901126 4.304355 6.839338 5.521911 2.982236 5.162224 2.807083 1.119125 4.787282 6.315330 4.652731 6.023419 3.117286 7.150707 7.610843 7.101511 5.741918 6.501777 4.804270 2.418029 4.788638 5.787160 5.984143 3.853979 2.776674 3.014663 1.793388 0.000000 2.119397 4.986178 4.037128 5.411714 5.175260 2.646965 4.704937 6.284357 4.819427 3.373126 5.814191 3.402590 1.105672 4.181485 6.490129 5.161432 6.085148 2.253659 6.749540 7.095196 6.281294 4.707848 5.859298 4.216824 3.163589 5.630049 6.602986 6.419272 4.217730 3.868154 3.621409 1.788697 1.797769 0.000000 C12H21N 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 0 158.13509999999997 AuxInfo=1/0/N:11,8,9,12,13,10,5,7,4,3,6,2,1/E:(2,3)(4,5)/CRV:6.3,8.3/rA:34NCCCCCC3CCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3s4;s1s3;s4;s2;s2;s6s7;s7;s1;s1;s3;s4;s5;s5;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0881622 0.6306986 0.5390943 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= 7260 NPrTT= 35847 LenC2= 7003 LenP2D= 23902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.37D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 171 171 171 171 171 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -523.519646555923 -523.616887692139 -0.097241136216 -523.818614216855 -0.201726524716 -523.819271513308 -0.000657296453 -523.821893879332 -0.002622366023 -523.821923822075 -0.000029942744 -523.821946489273 -0.000022667198 -523.821918860368 0.000027628905 -523.821919116249 -0.000000255881 -523.821919189968 -0.000000073719 -523.821919274770 -0.000000084802 -523.821919287071 -0.000000012301 -523.821919287922 -0.000000000851 -523.821919287958 -0.000000000036 -523.821919287972 -0.000000000014 -523.821919288 15 5.209620530933e+02 -2.958490725186e+03 1.042127059612e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383379. IVT= 109726 IEndB= 109726 NGot= 402653184 MDV= 291858578 LenX= 291858578 LenY= 291828553 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= 14878 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113283487. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.10D-15 1.00D-09 XBig12= 1.70D+02 7.39D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.10D-15 1.00D-09 XBig12= 4.76D+01 2.66D+00. 102 vectors produced by pass 2 Test12= 6.10D-15 1.00D-09 XBig12= 7.62D-02 2.90D-02. 102 vectors produced by pass 3 Test12= 6.10D-15 1.00D-09 XBig12= 1.28D-05 3.10D-04. 42 vectors produced by pass 4 Test12= 6.10D-15 1.00D-09 XBig12= 7.16D-10 2.56D-06. 3 vectors produced by pass 5 Test12= 6.10D-15 1.00D-09 XBig12= 4.51D-14 1.60D-08. 1 vectors produced by pass 6 Test12= 6.10D-15 1.00D-09 XBig12= 9.43D-17 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 454 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.097 1.932 125.798 -3.523 -0.872 116.416 241.808 12.127 202.759 -16.173 -5.633 197.807 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1856.300S 2018-02-15T11:08:41.000+01:00 -13.97667 -9.91883 -9.90746 -9.90205 -9.89971 -9.89774 -9.89551 -9.89200 -9.88592 -9.88367 -9.87771 -9.87711 -9.87138 -0.82563 -0.78651 -0.70372 -0.66614 -0.65484 -0.62577 -0.60745 -0.59951 -0.56203 -0.53997 -0.50032 -0.48819 -0.43626 -0.42156 -0.41637 -0.40201 -0.39172 -0.37762 -0.37207 -0.36459 -0.35732 -0.35264 -0.35082 -0.33528 -0.32879 -0.32283 -0.31889 -0.31384 -0.31194 -0.30406 -0.29962 -0.27565 -0.25142 -0.24986 -0.23755 -0.19254 -0.14676 -0.01344 0.07801 0.08475 0.09147 0.10083 0.10383 0.11050 0.11500 0.11655 0.12272 0.13438 0.13885 0.14191 0.14786 0.15068 0.15418 0.15965 0.16477 0.17158 0.17669 0.18261 0.18796 0.19369 0.19859 0.20343 0.20689 0.21122 0.21976 0.22555 0.23702 0.24422 0.25043 0.25552 0.26428 0.26699 0.27601 0.28241 0.29307 0.30930 0.31098 0.32137 0.32969 0.33406 0.34371 0.35519 0.37014 0.37924 0.39083 0.39556 0.40164 0.40655 0.41254 0.42667 0.43445 0.44357 0.45965 0.46780 0.47820 0.48105 0.50783 0.53057 0.53708 0.54136 0.55518 0.58408 0.59077 0.62106 0.63645 0.67279 0.69637 0.70420 0.75421 0.78419 0.79132 0.84566 0.88338 0.90118 0.91776 0.92258 0.95518 0.96156 1.00073 1.01959 1.02879 1.04150 1.06255 1.07574 1.08431 1.10007 1.10427 1.12456 1.13340 1.13625 1.14935 1.16946 1.17079 1.17896 1.20961 1.22455 1.24446 1.26999 1.28922 1.30134 1.32457 1.34284 1.36948 1.40922 1.52745 1.59821 22.42396 22.53745 22.57644 22.60819 22.62172 22.63999 22.64644 22.66865 22.67498 22.70450 22.72956 22.77621 31.56870 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 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 H H H -0.100195 0.364306 -0.304523 -0.374225 -0.558692 -0.054707 0.502115 -0.770861 -0.787305 -0.472620 -0.851295 -0.642393 -0.637079 0.257489 0.239303 0.252092 0.220317 0.225334 0.226769 0.210043 0.214598 0.211058 0.207296 0.243486 0.225749 0.226992 0.225090 0.224267 0.242991 0.195591 0.206706 0.220484 0.189287 0.222531 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C C C C C C C C C C -0.100195 0.364306 -0.047033 -0.134923 -0.086282 0.170627 0.502115 -0.119451 -0.125465 -0.246871 -0.174946 0.002895 -0.004777 0.00000 1.73168080e-01 3.00254719e-01 -3.32864334e-02 1.50096671e+02 1.93200252e+00 1.25798256e+02 -3.52327853e+00 -8.71635319e-01 1.16415791e+02 -16.4715 -11.0622 -0.0007 -0.0006 -0.0003 9.4240 63.3906 115.1709 130.6599 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 63.2561 115.1277 130.6292 153.9669 180.3001 184.5115 196.1011 213.2767 231.9191 248.3700 263.4638 290.9750 299.4796 325.5402 370.4982 385.5015 400.8912 452.5842 457.1875 492.5228 509.0480 563.7631 609.6464 717.2138 764.5377 802.2385 819.2736 850.5110 859.4897 898.5317 927.1037 936.7582 940.6536 966.6273 997.3382 1005.9054 1023.5116 1033.7786 1038.8231 1047.7335 1077.0587 1082.8031 1091.8431 1108.3858 1136.6863 1140.0092 1164.4542 1187.6564 1202.7217 1222.5385 1225.0051 1244.4160 1252.5379 1259.3548 1285.5953 1308.0976 1333.2998 1363.8276 1375.7814 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