Gaussian 09 GINC-KIMIK2069 CBGUSER 000290363 EM64L-G09RevD.01 12-Apr-2018 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 200.1518999999999 0 1 AuxInfo=1/0/N:16,14,15,6,7,12,13,4,5,10,8,11,9,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,12.3/rA:36ONNCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s2;s1s8;s3s9;s3;s11;s11;s12;s13;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s3;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28534.inp" -scrdir="/scratch/" chk=000290363.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 000290363 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 16 14 14 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 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 9 31 4 5 8 10 11 30 6 17 18 7 19 20 7 21 22 23 24 9 25 26 10 27 28 29 12 13 14 32 15 33 16 34 16 35 36 1.4464 0.9746 1.5012 1.5019 1.4951 1.4823 1.4227 1.0293 1.5444 1.111 1.1066 1.5453 1.1043 1.111 1.5401 1.1015 1.1026 1.1024 1.1016 1.5407 1.1117 1.1118 1.5444 1.1124 1.1175 1.1135 1.4111 1.4151 1.3938 1.0893 1.393 1.0863 1.3984 1.0896 1.3996 1.0898 1.0855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 5 10 10 11 2 2 2 6 6 17 2 2 2 7 7 19 4 4 4 7 7 21 5 5 5 6 6 23 2 2 2 9 9 25 1 1 1 8 8 10 3 3 3 9 9 28 3 3 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 2 2 2 3 3 3 4 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 31 5 8 8 11 30 30 6 17 18 17 18 18 7 19 20 19 20 20 7 21 22 21 22 22 6 23 24 23 24 24 9 25 26 25 26 26 8 10 27 10 27 27 9 28 29 28 29 29 12 13 13 14 32 32 15 33 33 16 34 34 16 35 35 15 36 36 110.6363 105.0772 112.445 112.3829 119.1052 110.5562 113.6209 108.107 106.4563 112.0973 110.7532 112.4976 106.7767 108.1434 112.131 106.493 112.2431 110.6651 107.0256 105.8278 111.1472 111.0244 111.5498 110.9737 106.4041 105.8624 111.1026 111.0964 110.958 111.4842 106.4225 106.8312 114.27 111.3484 109.1383 110.0373 105.2071 103.414 109.307 108.5542 113.8178 111.2499 110.1741 113.6237 111.1555 106.6916 108.8066 110.1378 106.1518 122.0494 118.2495 119.4814 119.8049 119.9259 120.2682 119.7029 120.3203 119.9716 120.7513 119.4883 119.7604 120.7658 119.5219 119.7121 119.4842 120.3007 120.2149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 31 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 11 11 11 30 30 30 10 10 30 30 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 2 2 2 25 25 25 26 26 26 1 1 1 8 8 8 27 27 27 3 3 13 13 3 3 12 12 11 11 32 32 11 11 33 33 12 12 34 34 13 13 35 35 1 1 1 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 8 10 27 6 17 18 6 17 18 7 19 20 7 19 20 9 25 26 9 25 26 9 28 29 9 28 29 12 13 12 13 7 21 22 7 21 22 7 21 22 6 23 24 6 23 24 6 23 24 5 23 24 5 23 24 5 23 24 1 10 27 1 10 27 1 10 27 3 28 29 3 28 29 3 28 29 14 32 14 32 15 33 15 33 16 34 16 34 16 35 16 35 15 36 15 36 14 36 14 36 169.9938 -68.4425 51.7594 26.1132 -92.92 150.6722 -96.4328 144.534 28.1262 -25.6754 -149.9592 93.293 96.9107 -27.3731 -144.1208 -143.128 96.0663 -22.9573 98.5458 -22.2599 -141.2835 -92.2833 30.8472 146.1527 42.027 165.1575 -79.537 -28.1712 157.2461 -161.1779 24.2394 -16.5896 -137.8556 103.9106 99.6821 -21.5839 -139.8177 -140.9092 97.8248 -20.409 15.4672 -105.0789 136.6466 139.6838 19.1378 -99.1368 -100.8214 138.6326 20.358 0.6636 121.3037 -120.2648 121.6691 -117.6908 0.7407 -119.8695 0.7705 119.202 -165.6138 75.9082 -49.2713 -41.5899 -160.0679 74.7525 73.3778 -45.1002 -170.2797 -46.7129 -171.1208 72.9101 68.3327 -56.0752 -172.0443 -165.9168 69.6754 -46.2938 -173.4343 6.2022 1.0836 -179.2799 173.6091 -5.5613 -1.1167 179.7129 -0.6036 179.3515 179.7612 -0.2837 0.6703 -179.4929 179.8437 -0.3195 0.1464 179.9513 -179.8085 -0.0036 -0.1813 -179.9864 179.9822 0.1771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46756 LenC2= 8644 LenP2D= 28534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 8.18D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00241 0.00363 0.00417 0.00531 0.00722 0.00776 0.01031 0.01227 0.01831 0.01947 0.01976 0.02055 0.02086 0.02106 0.02121 0.02130 0.02139 0.02147 0.02228 0.03678 0.04290 0.04402 0.04610 0.04787 0.04995 0.05024 0.05130 0.05376 0.05598 0.05731 0.05830 0.05995 0.06119 0.06815 0.07004 0.07369 0.08221 0.08564 0.08753 0.08891 0.09114 0.09605 0.11487 0.12467 0.12851 0.14292 0.15543 0.15873 0.15992 0.16000 0.16004 0.16034 0.16127 0.16694 0.18460 0.20677 0.20924 0.21603 0.21997 0.22048 0.22599 0.23586 0.23959 0.25753 0.26602 0.27755 0.28525 0.29563 0.29969 0.30038 0.31159 0.31957 0.32272 0.32373 0.32393 0.32504 0.32537 0.32619 0.32929 0.33124 0.33233 0.33404 0.33466 0.33511 0.33522 0.34836 0.34852 0.35111 0.35188 0.35339 0.36346 0.39548 0.40801 0.41717 0.44057 0.44695 0.45352 0.46057 0.46676 0.47569 0.52372 RFO step: Lambda=-4.86720127D-08. 1 2 0.00087079 0.00000060 0.00000048 0.00000040 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 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 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 2.80381 1.87269 2.81788 2.82540 2.80926 2.75975 2.63777 1.93348 2.94977 2.09339 2.08329 2.97893 2.08658 2.09045 2.95403 2.08645 2.08886 2.08601 2.08720 2.91463 2.10335 2.08747 2.91620 2.09801 2.09253 2.10975 2.69779 2.70122 2.66741 2.06862 2.65960 2.07469 2.67135 2.07257 2.67813 2.07229 2.06910 1.90441 1.80594 2.00100 1.98467 2.16772 2.00318 2.07061 1.84533 1.89212 1.93381 1.91573 1.99143 1.88349 1.86875 1.92663 1.90013 1.96735 1.91963 1.88075 1.80720 1.96181 1.91897 1.96549 1.92990 1.88052 1.82555 1.94862 1.92907 1.94196 1.94621 1.87370 1.92068 1.98232 1.90349 1.88368 1.89228 1.87909 1.84257 1.93697 1.92403 1.96471 1.90382 1.89148 1.91491 1.93745 1.95121 1.85966 1.91992 1.87822 2.13037 2.08819 2.06458 2.09945 2.09779 2.08594 2.10665 2.08184 2.09468 2.11521 2.07697 2.09099 2.10910 2.08062 2.09346 2.07135 2.10655 2.10528 2.97994 -1.16963 0.92614 0.70743 -1.34585 2.87356 -1.46372 2.76618 0.70241 -0.57609 -2.72349 1.49859 1.60565 -0.54175 -2.60286 -2.63485 1.53448 -0.56117 1.57513 -0.53873 -2.63438 -2.97320 -0.92241 1.17507 0.47991 2.53070 -1.65500 0.10968 -3.04140 2.92862 -0.22246 -0.55812 -2.68414 1.50424 1.47925 -0.64676 -2.74157 -2.68767 1.46950 -0.62530 0.22684 -1.87518 2.32364 2.34880 0.24678 -1.83759 -1.83518 2.34599 0.26162 0.19450 2.30094 -1.89081 2.31805 -1.85868 0.23275 -1.86026 0.24619 2.33762 -2.96356 1.20392 -0.89623 -0.79163 -2.90733 1.27570 1.23909 -0.87661 -2.97676 -0.83356 -2.93233 1.31985 1.22734 -0.87142 -2.90242 -2.94860 1.23582 -0.79518 3.12372 -0.01962 -0.00850 3.13134 -3.12771 0.00806 0.00475 3.14052 0.00638 -3.13954 -3.13348 0.00379 0.00128 3.14111 -3.13445 0.00537 -0.00025 3.13896 -3.13748 0.00173 -0.00358 3.14039 3.13979 0.00058 -0.00001 0.00000 0.00001 0.00004 0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00013 0.00009 0.00018 0.00005 0.00004 0.00002 -0.00009 -0.00002 0.00000 -0.00012 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00007 0.00000 0.00007 -0.00001 0.00002 -0.00005 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00004 -0.00002 -0.00005 -0.00017 -0.00002 0.00017 0.00000 0.00005 -0.00009 -0.00008 0.00004 0.00007 0.00000 0.00000 -0.00011 -0.00008 0.00006 0.00009 0.00003 0.00004 -0.00005 0.00009 -0.00009 0.00004 -0.00002 0.00006 -0.00005 0.00006 -0.00003 -0.00001 -0.00002 -0.00029 -0.00011 0.00010 0.00006 0.00021 0.00005 0.00013 -0.00007 0.00007 -0.00004 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0.00005 0.00004 0.00004 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00016 0.00011 -0.00009 -0.00005 -0.00004 0.00003 -0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00006 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00003 -0.00001 0.00006 0.00000 0.00001 0.00000 0.00003 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00003 -0.00006 -0.00025 -0.00007 0.00010 0.00008 0.00021 0.00012 -0.00017 0.00002 -0.00008 0.00008 0.00001 0.00010 0.00010 -0.00008 -0.00004 -0.00005 -0.00003 0.00003 0.00005 -0.00001 0.00001 -0.00006 -0.00003 -0.00002 0.00004 0.00001 0.00002 0.00001 -0.00005 0.00002 0.00000 -0.00013 0.00006 0.00005 0.00000 -0.00001 0.00012 -0.00010 0.00012 -0.00015 0.00001 0.00001 -0.00006 -0.00004 0.00012 -0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00055 0.00077 0.00079 -0.00023 -0.00011 -0.00003 0.00006 0.00017 0.00025 0.00010 0.00003 0.00005 -0.00030 -0.00037 -0.00035 -0.00067 -0.00077 -0.00068 -0.00035 -0.00044 -0.00035 0.00089 0.00102 0.00092 -0.00056 -0.00044 -0.00053 -0.00065 -0.00096 0.00084 0.00052 0.00022 0.00016 0.00017 0.00005 -0.00001 0.00000 0.00005 -0.00001 0.00000 0.00007 0.00004 0.00007 0.00024 0.00021 0.00024 0.00014 0.00011 0.00015 -0.00019 -0.00015 -0.00020 -0.00011 -0.00006 -0.00011 -0.00017 -0.00013 -0.00018 0.00077 0.00056 0.00057 0.00083 0.00061 0.00063 0.00089 0.00067 0.00069 0.00014 0.00012 0.00008 0.00029 0.00028 0.00024 0.00018 0.00017 0.00013 -0.00013 -0.00013 0.00018 0.00017 0.00007 0.00009 -0.00023 -0.00021 0.00000 -0.00002 0.00001 -0.00001 0.00010 0.00005 0.00008 0.00004 -0.00014 -0.00003 -0.00012 -0.00001 0.00009 -0.00002 0.00013 0.00003 -0.00004 0.00001 0.00015 0.00024 0.00028 -0.00004 -0.00002 -0.00002 -0.00006 -0.00004 0.00001 -0.00015 -0.00001 -0.00003 0.00004 0.00002 -0.00002 0.00002 0.00000 -0.00006 -0.00004 -0.00001 0.00013 -0.00002 0.00003 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00007 -0.00009 -0.00029 -0.00024 0.00008 0.00026 0.00022 0.00017 -0.00026 -0.00005 -0.00004 0.00015 0.00001 0.00009 -0.00001 -0.00016 0.00002 0.00004 0.00000 0.00007 0.00000 0.00008 -0.00008 -0.00002 -0.00005 0.00004 -0.00002 0.00007 -0.00001 0.00000 -0.00007 -0.00027 -0.00010 -0.00004 0.00012 0.00026 0.00006 0.00012 0.00005 -0.00003 0.00008 -0.00021 -0.00001 0.00010 0.00005 -0.00028 0.00017 0.00003 -0.00005 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00055 0.00075 0.00075 -0.00039 -0.00030 -0.00013 0.00015 0.00024 0.00042 0.00012 0.00004 0.00014 -0.00045 -0.00053 -0.00043 -0.00068 -0.00056 -0.00054 -0.00016 -0.00004 -0.00002 0.00131 0.00161 0.00139 -0.00074 -0.00045 -0.00066 -0.00083 -0.00096 0.00131 0.00117 0.00045 0.00050 0.00051 0.00022 0.00027 0.00028 0.00031 0.00036 0.00037 0.00022 0.00022 0.00028 0.00029 0.00029 0.00034 0.00034 0.00034 0.00039 -0.00041 -0.00041 -0.00051 -0.00040 -0.00041 -0.00051 -0.00054 -0.00054 -0.00064 0.00122 0.00104 0.00115 0.00100 0.00082 0.00092 0.00127 0.00108 0.00119 0.00015 -0.00006 -0.00011 0.00039 0.00018 0.00012 0.00016 -0.00005 -0.00010 0.00004 0.00015 0.00017 0.00029 -0.00002 0.00006 -0.00015 -0.00008 -0.00006 -0.00006 -0.00017 -0.00018 0.00001 0.00001 -0.00007 -0.00006 -0.00008 0.00002 -0.00008 0.00002 0.00011 0.00000 0.00010 0.00000 2.80378 1.87270 2.81803 2.82564 2.80954 2.75971 2.63775 1.93346 2.94972 2.09336 2.08330 2.97878 2.08657 2.09042 2.95407 2.08647 2.08884 2.08603 2.08720 2.91458 2.10331 2.08746 2.91632 2.09799 2.09256 2.10970 2.69779 2.70121 2.66741 2.06862 2.65959 2.07470 2.67133 2.07257 2.67814 2.07229 2.06909 1.90434 1.80586 2.00070 1.98443 2.16781 2.00344 2.07082 1.84550 1.89186 1.93375 1.91569 1.99158 1.88350 1.86885 1.92662 1.89998 1.96737 1.91967 1.88075 1.80728 1.96181 1.91905 1.96541 1.92989 1.88047 1.82558 1.94860 1.92914 1.94194 1.94621 1.87363 1.92041 1.98222 1.90345 1.88380 1.89254 1.87915 1.84269 1.93702 1.92400 1.96479 1.90361 1.89147 1.91501 1.93750 1.95093 1.85983 1.91995 1.87817 2.13035 2.08821 2.06458 2.09945 2.09779 2.08594 2.10664 2.08187 2.09466 2.11521 2.07696 2.09100 2.10911 2.08060 2.09348 2.07134 2.10655 2.10529 2.98049 -1.16888 0.92690 0.70704 -1.34616 2.87343 -1.46357 2.76642 0.70282 -0.57597 -2.72345 1.49873 1.60520 -0.54228 -2.60329 -2.63553 1.53392 -0.56171 1.57497 -0.53877 -2.63440 -2.97189 -0.92080 1.17646 0.47917 2.53026 -1.65567 0.10886 -3.04236 2.92993 -0.22129 -0.55767 -2.68364 1.50475 1.47948 -0.64649 -2.74128 -2.68736 1.46985 -0.62494 0.22706 -1.87495 2.32391 2.34909 0.24707 -1.83724 -1.83484 2.34633 0.26201 0.19409 2.30054 -1.89132 2.31765 -1.85909 0.23224 -1.86080 0.24565 2.33698 -2.96234 1.20496 -0.89508 -0.79063 -2.90651 1.27663 1.24035 -0.87553 -2.97557 -0.83341 -2.93239 1.31974 1.22773 -0.87125 -2.90230 -2.94843 1.23578 -0.79528 3.12376 -0.01947 -0.00833 3.13163 -3.12773 0.00812 0.00460 3.14045 0.00632 -3.13960 -3.13365 0.00361 0.00129 3.14112 -3.13452 0.00531 -0.00033 3.13898 -3.13756 0.00175 -0.00347 3.14040 3.13990 0.00058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000009 0.002857 0.000871 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.177627e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 9 31 4 5 8 10 11 30 6 17 18 7 19 20 7 21 22 23 24 9 25 26 10 27 28 29 12 13 14 32 15 33 16 34 16 35 36 1.4837 0.991 1.4912 1.4951 1.4866 1.4604 1.3958 1.0232 1.561 1.1078 1.1024 1.5764 1.1042 1.1062 1.5632 1.1041 1.1054 1.1039 1.1045 1.5424 1.113 1.1046 1.5432 1.1102 1.1073 1.1164 1.4276 1.4294 1.4115 1.0947 1.4074 1.0979 1.4136 1.0968 1.4172 1.0966 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 4 4 5 10 10 11 2 2 2 6 6 17 2 2 2 7 7 19 4 4 4 7 7 21 5 5 5 6 6 23 2 2 2 9 9 25 1 1 1 8 8 10 3 3 3 9 9 28 3 3 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 2 2 2 3 3 3 4 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 31 5 8 8 11 30 30 6 17 18 17 18 18 7 19 20 19 20 20 7 21 22 21 22 22 6 23 24 23 24 24 9 25 26 25 26 26 8 10 27 10 27 27 9 28 29 28 29 29 12 13 13 14 32 32 15 33 33 16 34 34 16 35 35 15 36 36 109.1149 103.473 114.6487 113.7134 124.2014 114.774 118.6372 105.7298 108.4102 110.799 109.7633 114.1005 107.9159 107.0717 110.3875 108.8697 112.7209 109.9867 107.7589 103.5451 112.4037 109.9488 112.6143 110.5753 107.7458 104.596 111.6475 110.5277 111.2659 111.5097 107.3549 110.0466 113.5784 109.062 107.9271 108.4198 107.6639 105.5713 110.98 110.2388 112.5697 109.081 108.3738 109.7164 111.0076 111.7962 106.5509 110.0034 107.6139 122.0614 119.6446 118.2919 120.2895 120.1947 119.5157 120.702 119.2807 120.0165 121.1928 119.0018 119.8049 120.8425 119.2108 119.9466 118.6795 120.6967 120.6237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 31 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 11 11 11 30 30 30 10 10 30 30 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 2 2 2 25 25 25 26 26 26 1 1 1 8 8 8 27 27 27 3 3 13 13 3 3 12 12 11 11 32 32 11 11 33 33 12 12 34 34 13 13 35 1 1 1 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 8 10 27 6 17 18 6 17 18 7 19 20 7 19 20 9 25 26 9 25 26 9 28 29 9 28 29 12 13 12 13 7 21 22 7 21 22 7 21 22 6 23 24 6 23 24 6 23 24 5 23 24 5 23 24 5 23 24 1 10 27 1 10 27 1 10 27 3 28 29 3 28 29 3 28 29 14 32 14 32 15 33 15 33 16 34 16 34 16 35 16 35 15 36 15 36 14 36 14 170.7378 -67.0148 53.0642 40.533 -77.1117 164.6429 -83.8648 158.4905 40.2451 -33.0075 -156.0445 85.8627 91.9969 -31.0401 -149.133 -150.9657 87.9193 -32.1527 90.2483 -30.8667 -150.9387 -170.3519 -52.8502 67.3265 27.4969 144.9986 -94.8246 6.2844 -174.2594 167.7975 -12.7463 -31.9782 -153.7902 86.1866 84.7551 -37.0569 -157.0801 -153.9921 84.1959 -35.8273 12.9969 -107.4397 133.1347 134.5762 14.1397 -105.2859 -105.1479 134.4156 14.9899 11.1438 131.8344 -108.3353 132.8147 -106.4947 13.3355 -106.585 14.1055 133.9358 -169.7997 68.9798 -51.3501 -45.3573 -166.5779 73.0923 70.9944 -50.2262 -170.5561 -47.7597 -168.0101 75.6221 70.3215 -49.9289 -166.2967 -168.9421 70.8075 -45.5603 178.976 -1.1243 -0.4873 179.4124 -179.2046 0.4621 0.272 179.9387 0.3654 -179.8824 -179.535 0.2172 0.0734 179.9721 -179.5908 0.3079 -0.0143 179.8494 -179.7645 0.0991 -0.2051 179.9312 179.8969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.1518999999999 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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 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|35 H 1S|2S|36 H 1S|2S 1.13230 0.85952 0.94110 0.91034 1.34327 0.98160 1.13546 0.53417 0.20191 0.40711 1.15953 0.83074 0.84187 0.76151 0.93749 0.90501 1.13052 0.10840 0.08606 0.35198 1.15925 0.83100 0.82534 0.78700 1.07243 0.96913 1.03236 0.33740 0.14279 0.20283 1.17437 0.81414 0.73497 0.62718 0.91470 0.79120 0.91653 0.13692 0.09491 0.20501 1.17438 0.81417 0.73635 0.62468 0.77663 0.91990 0.92436 0.08429 0.17109 0.19746 1.17429 0.81424 0.72699 0.60546 0.84463 0.90631 0.91578 0.07074 0.18123 0.21935 1.17430 0.81425 0.72809 0.59893 0.89403 0.86945 0.90221 0.14944 0.12714 0.19414 1.17434 0.81411 0.73232 0.65140 0.93362 0.83901 0.85680 0.19746 0.04654 0.11905 1.17451 0.81397 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2.496628 3.173636 3.286068 0.000000 1.483714 2.482086 2.456580 3.784803 3.291948 4.625111 4.474238 1.542357 0.000000 2.494474 3.089528 1.460397 4.165146 4.187892 5.378549 5.463545 2.566576 1.543184 0.000000 4.166324 4.861627 1.395847 5.340643 6.250600 6.693582 7.268782 4.311826 3.794546 2.524448 0.000000 5.146869 5.211955 2.470233 5.652152 6.531787 7.142666 7.662545 5.032409 4.468358 2.977509 1.427611 0.000000 4.932874 5.949093 2.442423 6.247236 7.384582 7.501289 8.243550 5.245595 4.877086 3.812700 1.429425 2.452698 0.000000 6.488463 6.478572 3.750391 6.738973 7.817853 8.250450 8.888253 6.362223 5.872063 4.388087 2.462363 1.411533 2.817342 0.000000 6.319037 7.081116 3.732102 7.243125 8.537847 8.561534 9.390234 6.530451 6.185074 4.987640 2.465428 2.825036 1.407398 2.435092 0.000000 7.005510 7.326293 4.259355 7.474929 8.745124 8.914089 9.695624 7.026843 6.621953 5.237580 2.863824 2.461223 2.456501 1.413617 1.417205 0.000000 5.733597 2.119931 5.142010 1.107776 2.707472 2.198440 2.899028 3.410192 4.471690 4.612718 5.711973 5.754004 6.694971 6.736830 7.552530 7.584506 0.000000 4.871339 2.146247 4.142721 1.102429 3.323152 2.248843 3.423811 2.650482 3.908983 4.071861 4.735973 5.155335 5.467316 6.147383 6.411401 6.726399 1.787142 0.000000 3.960031 2.145893 5.243990 3.298146 1.104170 3.351579 2.246945 2.578470 3.003284 4.147404 6.443270 6.810625 7.589294 8.165715 8.819930 9.091103 3.769045 4.158082 0.000000 5.219546 2.128141 5.677450 2.796603 1.106218 3.115473 2.213772 3.376441 3.933123 4.556923 6.616733 6.663815 7.846683 7.890979 8.905301 8.940642 2.711019 3.830223 1.785505 0.000000 6.596012 3.379963 6.706475 2.229202 3.341807 1.104104 2.233830 4.239632 5.680809 6.322355 7.467422 7.824990 8.227820 8.831793 9.189523 9.479027 2.445945 2.785887 4.279701 3.730816 0.000000 5.259269 2.903095 5.754630 2.199047 3.133182 1.105376 2.209070 3.118693 4.650204 5.522995 6.690155 7.342730 7.337796 8.454918 8.451474 8.973029 3.083882 2.469921 3.768105 3.974537 1.784622 0.000000 5.315227 3.137367 6.593149 3.296757 2.233238 2.216722 1.103868 3.520920 4.672332 5.881495 7.751597 8.295176 8.656359 9.568615 9.880703 10.309178 3.920154 4.121873 2.423185 3.033822 2.897512 2.365662 0.000000 6.403216 3.302547 7.152761 3.128327 2.219455 2.220281 1.104499 4.314402 5.413525 6.315604 8.138285 8.399872 9.161037 9.582977 10.252196 10.458440 3.223077 4.158138 2.894060 2.357374 2.404525 3.025948 1.779271 0.000000 2.500063 2.184623 3.955519 3.049347 2.633222 3.167932 3.070188 1.113047 2.162075 3.496367 5.247984 6.077452 6.059716 7.408264 7.392895 8.001239 4.044642 3.294944 2.466026 3.685511 4.264681 2.872733 2.947981 4.155807 0.000000 2.721798 2.121988 2.684133 2.574514 3.385032 3.361745 3.924254 1.104642 2.162358 2.717864 3.769871 4.649734 4.497054 5.881507 5.762662 6.372709 3.528757 2.241357 3.637948 4.219726 4.327999 3.116851 4.188409 4.956870 1.790324 0.000000 2.138614 2.655652 3.396398 4.126000 2.983503 4.852437 4.348509 2.175088 1.110219 2.166588 4.652540 5.105330 5.837746 6.514078 7.096784 7.403699 4.675363 4.508886 2.442155 3.468177 5.894582 5.033779 4.533538 5.164726 2.574702 3.074207 0.000000 3.410868 2.641984 2.125644 3.576823 3.781193 4.945708 5.082275 2.685919 2.140357 1.107317 2.817800 2.852453 4.192041 4.211092 5.205985 5.231265 3.801156 3.565796 3.981442 3.949348 5.785350 5.284791 5.688635 5.816883 3.747233 2.867746 2.525726 0.000000 2.886434 3.978053 2.142419 5.157569 4.867298 6.354155 6.268082 3.516788 2.192382 1.116432 2.925390 3.129118 4.212967 4.471044 5.279483 5.402990 5.510680 5.145698 4.668052 5.106073 7.303461 6.544668 6.658416 7.061458 4.335113 3.791917 2.416343 1.794645 0.000000 2.317331 4.204769 1.023152 4.936424 5.452614 5.955949 6.364594 3.099362 2.527074 2.105199 2.089057 3.374143 2.626474 4.545717 4.025233 4.823415 5.651869 4.453521 5.403510 6.105620 6.900945 5.717220 6.575782 7.373883 3.737142 2.617858 3.561098 2.954846 2.721491 0.000000 0.990984 4.470376 3.133570 5.731878 5.073201 6.396995 6.152475 3.281563 2.036276 2.733557 4.396752 5.289346 5.178859 6.605993 6.515627 7.150611 6.490473 5.743371 4.481565 5.750816 7.487636 6.206722 6.077602 7.121851 3.399505 3.647583 2.365527 3.744739 2.726054 2.708250 0.000000 5.074230 4.767114 2.729489 5.335917 5.953571 6.849662 7.200251 4.805347 4.161955 2.654476 2.192787 1.094667 3.451610 2.170991 3.919576 3.445558 5.318409 5.041005 6.222488 5.945914 7.535059 7.189481 7.888237 7.856260 5.881247 4.647742 4.592580 2.271727 2.672789 3.731855 5.178356 0.000000 4.663163 6.094049 2.669072 6.389973 7.502236 7.480715 8.243723 5.174954 4.893653 4.125909 2.187164 3.448243 1.097880 3.915210 2.175324 3.449220 6.992321 5.576576 7.641271 8.100521 8.243883 7.159385 8.530284 9.227573 5.827587 4.350727 5.929852 4.672200 4.605685 2.418870 4.961105 4.362664 0.000000 7.295393 6.981318 4.633212 7.219474 8.237837 8.767650 9.353077 7.052262 6.545942 5.031446 3.449341 2.167132 3.914070 1.096757 3.432467 2.177712 7.058673 6.716100 8.624393 8.167743 9.285670 9.086692 10.109447 9.953961 8.133418 6.664578 7.061919 4.692521 5.007828 5.501804 7.374696 2.482593 5.011943 0.000000 7.024361 7.955769 4.606080 8.041800 9.425892 9.282751 10.189131 7.320198 7.040680 5.944526 3.452719 3.921609 2.165576 3.432702 1.096609 2.182346 8.401979 7.141150 9.704841 9.853126 9.883727 9.079120 10.630022 11.078317 8.107114 6.475234 8.000609 6.223008 6.256185 4.722676 7.229474 5.016169 2.491797 4.344774 0.000000 8.095661 8.336035 5.354244 8.406004 9.752342 9.850872 10.680534 8.091885 7.709990 6.310092 3.958743 3.453643 3.449070 2.185735 2.188197 1.094919 8.448162 7.635240 10.134321 9.903821 10.354339 9.925510 11.325580 11.410615 9.071892 7.418715 8.475197 6.255009 6.435482 5.901474 8.223475 4.347958 4.353564 2.517728 2.522386 0.000000 0.9848527 0.2214227 0.2019624 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= 198 198 199 199 199 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46756 LenC2= 8321 LenP2D= 26953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.04D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -690.843812265149 -690.929386286052 -0.085574020903 -691.126016258292 -0.196629972240 -691.132051964756 -0.006035706464 -691.139777040030 -0.007725075274 -691.140590101081 -0.000813061050 -691.140633016592 -0.000042915512 -691.140636510193 -0.000003493601 -691.140778760232 -0.000142250039 -691.140778965748 -0.000000205516 -691.140779129554 -0.000000163806 -691.140779196697 -0.000000067143 -691.140779200427 -0.000000003730 -691.140779200630 -0.000000000203 -691.140779200672 -0.000000000043 -691.140779200736 -0.000000000063 -691.140779201 16 6.880088380268e+02 -3.872039676258e+03 1.361416456723e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 402653184 MDV= 200497113 LenX= 200497113 LenY= 200456672 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.92912474e-01 -3.12450604e-01 1.85625670e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002273483 -0.011435187 -0.021545147 -0.001841725 0.000548346 -0.022844205 0.014389222 0.012573208 -0.001628606 -0.005469377 0.003630619 0.013100701 -0.003187045 -0.000669972 0.017614058 -0.001687298 0.008620855 -0.006372186 0.010081009 0.000547835 -0.003892418 -0.001007564 0.000573061 0.008468090 0.000636784 0.004514418 -0.004538311 -0.006576110 0.000352004 0.014972026 -0.001422268 -0.019791085 0.004405342 0.002934872 -0.003224163 0.005880825 0.000486379 -0.001159793 0.000998707 0.000676905 0.008714299 0.004192565 -0.004669327 0.000211997 -0.009950513 -0.005268648 0.010048446 -0.003166592 0.001094158 0.002820778 -0.002676391 0.002264033 -0.003050942 0.003449283 -0.003620240 -0.001571512 0.000088513 0.002849651 0.000396977 -0.002347593 -0.000192835 0.002179547 0.000549273 -0.000367152 -0.001003788 -0.001519937 0.000066908 -0.001118906 -0.001561178 0.001749454 0.000325814 0.001431082 0.002334515 -0.001205237 0.002977138 0.002116014 -0.001574719 0.006074782 -0.000784397 0.007115329 0.001773797 0.000290356 -0.009779923 -0.006401205 0.004447692 0.000640980 -0.000956607 -0.002127473 -0.000019986 0.001066140 -0.001145600 -0.013458239 0.006310139 -0.000133873 0.002564844 0.002259844 -0.000297514 -0.006726333 -0.002732581 0.000819193 0.003816410 0.002604771 -0.002219450 -0.000099571 -0.004005549 -0.002945767 0.005693589 -0.002078056 0.022844205 0.006244167 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -691.155832674472 -691.155853083087 -0.000020408615 -691.155852721561 0.000000361526 -691.155853251871 -0.000000530310 -691.155853256859 -0.000000004988 -691.155853258763 -0.000000001904 -691.155853258901 -0.000000000138 -691.155853258927 -0.000000000025 -691.155853259 8 6.875665643510e+02 -3.760547555455e+03 1.305837684816e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 402653184 MDV= 200497113 LenX= 200497113 LenY= 200456672 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.771654 -13.996826 -13.988701 -9.957119 -9.933064 -9.925315 -9.917339 -9.917160 -9.914698 -9.893736 -9.892119 -9.889879 -9.889351 -9.885498 -9.883485 -9.879588 -0.937631 -0.846211 -0.841312 -0.748587 -0.713164 -0.678378 -0.657414 -0.650419 -0.642845 -0.608766 -0.555125 -0.535775 -0.523723 -0.518539 -0.499923 -0.473179 -0.464152 -0.434172 -0.429254 -0.425390 -0.409721 -0.405391 -0.395154 -0.380904 -0.368809 -0.362754 -0.358861 -0.355570 -0.344523 -0.336311 -0.314239 -0.309679 -0.306369 -0.301576 -0.299396 -0.297051 -0.287149 -0.280134 -0.276842 -0.245874 -0.234344 -0.208016 -0.167157 -0.154059 -0.020072 -0.002881 0.026332 0.066308 0.078903 0.092542 0.097559 0.101275 0.103990 0.109506 0.114169 0.118350 0.121926 0.127534 0.133741 0.146888 0.149877 0.152752 0.154499 0.158201 0.163669 0.173362 0.177035 0.191357 0.193795 0.203061 0.204361 0.214241 0.216894 0.227855 0.237643 0.240789 0.252985 0.257398 0.263363 0.266067 0.278488 0.286042 0.289525 0.290256 0.297936 0.303618 0.313731 0.321402 0.330645 0.338733 0.348167 0.353790 0.366004 0.368809 0.374365 0.381840 0.385233 0.393526 0.406064 0.410008 0.412566 0.417398 0.420479 0.432005 0.433652 0.436096 0.444708 0.451679 0.458342 0.464864 0.470837 0.489854 0.498677 0.505126 0.523891 0.542306 0.559758 0.588311 0.610894 0.633156 0.639405 0.657621 0.661406 0.672094 0.687188 0.724379 0.735890 0.763030 0.793061 0.800185 0.851248 0.875255 0.889472 0.906949 0.915438 0.925634 0.943295 0.946073 0.967567 0.968457 0.989624 0.993912 1.005466 1.009501 1.040426 1.048247 1.056175 1.097179 1.108095 1.116257 1.126294 1.136109 1.152194 1.158714 1.171596 1.198409 1.205942 1.242547 1.250406 1.300902 1.316552 1.346250 1.381742 1.487906 1.507301 1.515049 1.581955 1.695309 22.301677 22.476057 22.512062 22.565650 22.573215 22.592083 22.606151 22.632383 22.653121 22.657073 22.678490 22.693618 22.788225 31.535146 31.565122 41.497573 29.118725 22.045992 22.049595 15.959286 15.957455 15.957724 15.957253 15.958339 15.958157 15.958621 15.958287 15.956460 15.956184 15.955308 15.955297 15.956422 2.500148 1.718518 1.815611 1.528971 1.509421 1.604093 1.592279 1.436367 1.657984 1.522599 1.523641 1.474105 1.434326 1.385154 1.480368 1.231006 1.403793 1.014261 1.207558 1.176111 1.237690 1.218763 1.293287 1.224888 1.250904 1.454482 1.315860 1.238644 1.257235 1.311428 1.229909 1.299785 1.355685 1.291945 1.400922 1.326575 1.627826 1.562036 1.181927 1.262269 2.181375 1.124655 1.748283 1.511491 1.350480 1.520481 1.532180 1.086013 1.291313 1.178555 1.248853 1.185985 1.374187 1.464101 1.262771 1.323611 1.574182 1.330577 1.473541 1.182225 1.344351 1.397955 1.346302 1.266010 1.358553 1.258919 1.327179 1.422665 1.509677 1.557279 1.662062 1.567155 1.214205 1.347083 1.494196 1.172353 1.179637 1.276205 1.264298 1.319990 1.193797 1.569930 1.306043 1.199977 1.483749 1.523067 1.839982 1.545773 1.567467 1.694267 1.362757 1.716561 1.813597 1.527798 1.732821 1.992754 1.901557 1.940533 1.673148 1.985450 1.842348 1.815895 1.892806 2.229607 2.032294 2.183638 2.121813 2.345577 2.311915 2.164964 1.900765 1.840344 1.746295 2.131734 1.938263 1.555738 2.165220 1.968436 2.133389 2.267660 3.316594 1.812009 2.251905 1.952373 2.412962 3.017215 2.267665 2.682451 2.420457 2.575642 2.784823 2.978304 2.853299 2.916144 2.964330 2.942217 2.924061 2.939056 2.984024 2.841739 2.920022 2.974410 2.753283 2.973032 2.883593 2.807746 2.719402 2.731767 2.601728 2.733493 2.623500 2.591870 2.611045 2.713368 2.623508 2.553846 2.726640 2.773096 2.812977 2.811695 2.704524 2.891751 2.971153 2.911533 4.136023 3.007045 3.832982 4.776226 57.410927 57.411703 57.414111 57.408806 57.405704 57.411750 57.390034 57.392152 57.390719 57.382055 57.374522 57.395983 57.380532 80.072682 80.071031 105.849257 6.875665643510D+02 PT4579.600S 2018-04-12T11:49:29.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.446776 -0.113120 -0.359548 -0.409932 -0.423314 -0.459019 -0.451976 -0.364648 -0.086460 -0.489335 0.424465 -0.315402 -0.443516 -0.247871 -0.205726 -0.279100 0.209514 0.248934 0.218853 0.221783 0.224920 0.226795 0.226294 0.225911 0.219274 0.236544 0.208816 0.234929 0.222050 0.274070 0.340711 0.227002 0.229077 0.224971 0.222945 0.227886 0.00000 -9.92532 -9.91734 -9.91716 -9.91470 -9.89374 -9.89212 -9.88988 -9.88935 -9.88550 -9.88349 -9.87959 -0.93763 -0.84621 -0.84131 -0.74859 -0.71316 -0.67838 -0.65741 -0.65042 -0.64284 -0.60877 -0.55512 -0.53578 -0.52372 -0.51854 -0.49992 -0.47318 -0.46415 -0.43417 -0.42925 -0.42539 -0.40972 -0.40539 -0.39515 -0.38090 -0.36881 -0.36275 -0.35886 -0.35557 -0.34452 -0.33631 -0.31424 -0.30968 -0.30637 -0.30158 -0.29940 -0.29705 -0.28715 -0.28013 -0.27684 -0.24587 -0.23434 -0.20802 -0.16716 -0.15406 -0.02007 -0.00288 0.02633 0.06631 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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 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 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|35 H 1S|2S|36 H 1S|2S 1.13236 0.85947 0.94349 0.92658 1.29682 0.99900 1.13713 0.50210 0.25206 0.41260 1.15946 0.83084 0.83672 0.74095 1.05836 0.89417 1.04104 0.24818 0.04696 0.23495 1.15905 0.83124 0.80956 0.74512 1.01713 1.11572 0.99737 0.20495 0.33793 0.19901 1.17438 0.81417 0.73619 0.62524 0.89403 0.82561 0.89799 0.16193 0.11771 0.18992 1.17438 0.81417 0.73507 0.63317 0.78302 0.93598 0.89676 0.07667 0.20562 0.17378 1.17433 0.81427 0.72746 0.60923 0.84904 0.90561 0.89316 0.08771 0.21424 0.16510 1.17434 0.81427 0.72670 0.61171 0.88827 0.88930 0.86719 0.14888 0.18872 0.12953 1.17433 0.81415 0.73302 0.63260 0.91872 0.84657 0.86928 0.16671 0.07029 0.13290 1.17450 0.81392 0.74280 0.58474 0.90161 0.75867 0.86372 0.09703 0.06463 0.14901 1.17428 0.81425 0.73031 0.63085 0.85067 0.95611 0.84090 0.07804 0.20502 0.09630 1.17442 0.81414 0.77014 0.28531 0.82540 0.81257 0.92774 -0.03005 0.10125 -0.14393 1.17431 0.81418 0.74584 0.52282 0.89702 0.83942 0.89921 0.11167 0.18841 0.17125 1.17433 0.81417 0.74494 0.53496 0.89164 0.84798 0.89104 0.14098 0.24622 0.14773 1.17443 0.81412 0.75488 0.52956 0.87996 0.80878 0.90935 0.05434 0.20624 0.09233 1.17443 0.81417 0.75708 0.50977 0.88353 0.80485 0.91016 0.07404 0.14906 0.11905 1.17437 0.81423 0.74910 0.52366 0.89842 0.83267 0.88617 0.17575 0.20792 0.01718 0.51654 0.27086 0.51662 0.24331 0.51734 0.27283 0.51750 0.24941 0.51399 0.26888 0.51589 0.25970 0.51584 0.25880 0.51523 0.26392 0.51257 0.26517 0.51347 0.26180 0.51719 0.27672 0.50708 0.24612 0.51347 0.28206 0.49170 0.20662 0.48824 0.16545 0.51798 0.25057 0.51584 0.26850 0.51717 0.26797 0.51699 0.26663 0.51642 0.26179 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 O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.461613 -0.091620 -0.417077 -0.437179 -0.428614 -0.440146 -0.438900 -0.358568 -0.150628 -0.376723 0.463002 -0.364135 -0.433986 -0.223987 -0.196143 -0.279477 0.212603 0.240073 0.209829 0.233091 0.217132 0.224404 0.225366 0.220842 0.222261 0.224725 0.206084 0.246795 0.204467 0.301681 0.346315 0.231449 0.215658 0.214858 0.216375 0.221786 0.00000 1.10501174e+00 -4.14750118e-01 4.30162417e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8087 -1.0542 1.0934 3.1930 -97.4111 -92.6039 -93.3608 1.6832 2.9280 -2.2135 -2.9525 1.8547 1.0977 1.6832 2.9280 -2.2135 10.2728 -26.0754 -2.6951 -3.3599 27.0104 -1.9827 -17.8393 -2.6896 18.2651 -12.6714 -5846.1203 -925.5266 -551.8674 -167.1884 -135.5931 -15.3810 -32.0829 -200.9336 20.4840 -1160.7344 -1030.3303 -267.7164 29.9082 -64.7569 -17.9242 0 -691.1558533 9.711E-9 1.75E-5 -2.1950865,1.3789375,0.816149,1.251442,2.1768809,-1.6456946 C01 [X(C13H20N2O1)] 1.1050117 -0.4147501 0.4301624 @ 0.000012568 -0.000000356 0.000001029 -0.000048915 0.000031052 0.000074746 -0.000037022 -0.000048822 0.000021455 0.000017734 0.000003069 -0.000056316 0.000067627 -0.000010018 -0.000014280 -0.000020234 0.000012779 0.000001823 -0.000011208 -0.000010480 0.000027451 -0.000012652 -0.000054268 -0.000054146 0.000003594 -0.000005609 -0.000001344 -0.000004479 0.000014001 0.000004913 0.000001163 -0.000000715 -0.000001246 0.000001132 0.000001883 0.000002659 0.000002340 0.000011591 0.000004793 -0.000003021 0.000001243 -0.000002504 0.000000054 0.000000803 -0.000000354 0.000001542 0.000000389 0.000011658 0.000002970 -0.000016773 0.000002242 -0.000008332 0.000000108 0.000002441 0.000001463 0.000000129 0.000000763 -0.000006475 -0.000001934 -0.000007917 0.000006983 -0.000000474 -0.000002497 0.000003722 0.000002268 0.000001558 0.000005311 -0.000004162 -0.000003972 0.000005980 -0.000004745 -0.000008570 -0.000002223 0.000010817 0.000006488 0.000007586 0.000009388 -0.000005577 0.000011895 0.000005567 -0.000008988 -0.000010358 0.000017950 0.000015158 -0.000012308 0.000010171 -0.000018411 0.000013472 0.000010308 -0.000006932 -0.000001795 0.000004752 -0.000000029 0.000010163 0.000002357 -0.000000513 -0.000002204 0.000000863 0.000000450 0.000001613 0.000002304 0.000005403 0.000000526 0.000001668 0.000003462 0.000001788 0.000002898 0.000005108 200.1518999999999 AuxInfo=1/0/N:16,14,15,6,7,12,13,4,5,10,8,11,9,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,12.3/rA:36ONNCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s2;s1s8;s3s9;s3;s11;s11;s12;s13;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s3;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000290363 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1518999999999 0 1 AuxInfo=1/0/N:16,14,15,6,7,12,13,4,5,10,8,11,9,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,12.3/rA:36ONNCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s2;s1s8;s3s9;s3;s11;s11;s12;s13;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s3;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29473.inp" -scrdir="/scratch/" chk=000290363-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 000290363 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 16 14 14 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 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000222 0.000065 0.113453 0.028834 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.489365e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1075.9874321622 200 464 200 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:16,14,15,6,7,12,13,4,5,10,8,11,9,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,12.3/rA:36ONNCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s2;s1s8;s3s9;s3;s11;s11;s12;s13;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s3;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.731698 0.000000 2.799748 3.867994 0.000000 4.896928 1.491161 4.592819 0.000000 4.434053 1.495138 5.181354 2.344756 0.000000 5.508508 2.433555 5.810664 1.560954 2.484064 0.000000 5.385103 2.470677 6.220743 2.454217 1.576383 1.563206 0.000000 2.410158 1.486597 3.083067 2.506500 2.496628 3.173636 3.286068 0.000000 1.483713 2.482086 2.456580 3.784803 3.291948 4.625110 4.474238 1.542357 0.000000 2.494474 3.089527 1.460397 4.165147 4.187893 5.378550 5.463545 2.566576 1.543185 0.000000 4.166324 4.861627 1.395847 5.340643 6.250600 6.693582 7.268782 4.311825 3.794546 2.524448 0.000000 5.146868 5.211954 2.470233 5.652152 6.531788 7.142666 7.662545 5.032409 4.468358 2.977509 1.427611 0.000000 4.932874 5.949092 2.442422 6.247235 7.384582 7.501288 8.243549 5.245595 4.877086 3.812700 1.429425 2.452698 0.000000 6.488463 6.478571 3.750391 6.738972 7.817853 8.250450 8.888252 6.362223 5.872063 4.388087 2.462362 1.411532 2.817342 0.000000 6.319036 7.081116 3.732101 7.243125 8.537847 8.561534 9.390234 6.530451 6.185074 4.987640 2.465428 2.825036 1.407398 2.435092 0.000000 7.005510 7.326292 4.259355 7.474929 8.745125 8.914089 9.695623 7.026843 6.621952 5.237579 2.863824 2.461223 2.456501 1.413617 1.417205 0.000000 5.733597 2.119931 5.142009 1.107775 2.707473 2.198440 2.899027 3.410191 4.471690 4.612718 5.711973 5.754004 6.694970 6.736830 7.552530 7.584505 0.000000 4.871339 2.146247 4.142721 1.102428 3.323152 2.248844 3.423811 2.650482 3.908983 4.071861 4.735973 5.155335 5.467316 6.147383 6.411401 6.726399 1.787141 0.000000 3.960031 2.145893 5.243990 3.298147 1.104170 3.351579 2.246945 2.578470 3.003284 4.147404 6.443270 6.810625 7.589294 8.165715 8.819930 9.091103 3.769045 4.158082 0.000000 5.219546 2.128141 5.677450 2.796603 1.106218 3.115473 2.213771 3.376441 3.933123 4.556923 6.616733 6.663815 7.846682 7.890979 8.905301 8.940641 2.711019 3.830223 1.785505 0.000000 6.596012 3.379964 6.706476 2.229203 3.341808 1.104105 2.233831 4.239633 5.680809 6.322356 7.467422 7.824991 8.227820 8.831793 9.189524 9.479027 2.445946 2.785887 4.279702 3.730816 0.000000 5.259270 2.903096 5.754630 2.199047 3.133183 1.105376 2.209071 3.118693 4.650205 5.522996 6.690155 7.342730 7.337796 8.454918 8.451475 8.973029 3.083883 2.469922 3.768106 3.974538 1.784622 0.000000 5.315227 3.137368 6.593149 3.296757 2.233238 2.216722 1.103869 3.520920 4.672332 5.881495 7.751597 8.295176 8.656358 9.568615 9.880703 10.309178 3.920154 4.121873 2.423185 3.033822 2.897513 2.365662 0.000000 6.403216 3.302548 7.152761 3.128327 2.219455 2.220281 1.104499 4.314402 5.413525 6.315604 8.138285 8.399871 9.161036 9.582977 10.252196 10.458440 3.223077 4.158138 2.894060 2.357373 2.404526 3.025948 1.779272 0.000000 2.500064 2.184623 3.955519 3.049347 2.633222 3.167931 3.070188 1.113047 2.162075 3.496367 5.247984 6.077453 6.059716 7.408264 7.392895 8.001239 4.044641 3.294944 2.466026 3.685511 4.264681 2.872733 2.947981 4.155806 0.000000 2.721798 2.121988 2.684132 2.574514 3.385032 3.361746 3.924254 1.104642 2.162357 2.717864 3.769871 4.649734 4.497054 5.881507 5.762662 6.372709 3.528757 2.241358 3.637948 4.219726 4.328000 3.116852 4.188410 4.956870 1.790324 0.000000 2.138614 2.655651 3.396398 4.126001 2.983503 4.852437 4.348508 2.175087 1.110220 2.166588 4.652540 5.105330 5.837746 6.514078 7.096785 7.403699 4.675362 4.508886 2.442155 3.468177 5.894582 5.033779 4.533538 5.164726 2.574702 3.074207 0.000000 3.410868 2.641983 2.125645 3.576823 3.781193 4.945708 5.082274 2.685918 2.140357 1.107318 2.817800 2.852454 4.192042 4.211092 5.205986 5.231266 3.801156 3.565796 3.981441 3.949348 5.785350 5.284791 5.688635 5.816883 3.747233 2.867746 2.525726 0.000000 2.886433 3.978052 2.142420 5.157569 4.867298 6.354155 6.268082 3.516787 2.192382 1.116432 2.925391 3.129118 4.212967 4.471044 5.279483 5.402990 5.510680 5.145698 4.668051 5.106073 7.303461 6.544668 6.658415 7.061457 4.335112 3.791916 2.416343 1.794645 0.000000 2.317331 4.204769 1.023152 4.936424 5.452615 5.955949 6.364594 3.099362 2.527074 2.105200 2.089057 3.374143 2.626474 4.545717 4.025233 4.823415 5.651869 4.453521 5.403510 6.105620 6.900945 5.717221 6.575781 7.373883 3.737143 2.617857 3.561098 2.954847 2.721491 0.000000 0.990984 4.470376 3.133570 5.731879 5.073201 6.396995 6.152476 3.281563 2.036276 2.733557 4.396752 5.289346 5.178859 6.605992 6.515626 7.150610 6.490473 5.743371 4.481565 5.750816 7.487637 6.206723 6.077602 7.121851 3.399506 3.647583 2.365527 3.744739 2.726054 2.708250 0.000000 5.074230 4.767114 2.729489 5.335917 5.953571 6.849663 7.200251 4.805347 4.161956 2.654476 2.192788 1.094667 3.451610 2.170990 3.919576 3.445558 5.318409 5.041005 6.222488 5.945914 7.535060 7.189481 7.888238 7.856260 5.881247 4.647741 4.592580 2.271728 2.672790 3.731856 5.178356 0.000000 4.663163 6.094049 2.669072 6.389973 7.502236 7.480716 8.243723 5.174954 4.893652 4.125909 2.187164 3.448243 1.097880 3.915210 2.175324 3.449220 6.992321 5.576576 7.641271 8.100521 8.243884 7.159385 8.530284 9.227573 5.827587 4.350727 5.929852 4.672201 4.605685 2.418869 4.961104 4.362664 0.000000 7.295393 6.981317 4.633212 7.219473 8.237837 8.767650 9.353076 7.052262 6.545942 5.031446 3.449341 2.167132 3.914070 1.096757 3.432467 2.177713 7.058672 6.716100 8.624392 8.167742 9.285670 9.086693 10.109446 9.953960 8.133418 6.664578 7.061920 4.692521 5.007829 5.501804 7.374696 2.482593 5.011943 0.000000 7.024361 7.955768 4.606080 8.041800 9.425892 9.282751 10.189131 7.320198 7.040679 5.944526 3.452719 3.921609 2.165576 3.432702 1.096609 2.182346 8.401979 7.141150 9.704841 9.853125 9.883727 9.079120 10.630022 11.078317 8.107114 6.475233 8.000609 6.223009 6.256185 4.722675 7.229473 5.016170 2.491797 4.344775 0.000000 8.095661 8.336035 5.354243 8.406003 9.752342 9.850872 10.680534 8.091885 7.709990 6.310091 3.958743 3.453643 3.449070 2.185735 2.188197 1.094919 8.448162 7.635240 10.134321 9.903820 10.354339 9.925511 11.325580 11.410614 9.071892 7.418715 8.475197 6.255009 6.435482 5.901474 8.223474 4.347958 4.353564 2.517728 2.522386 0.000000 C13H20N2O 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 0 200.1518999999999 AuxInfo=1/0/N:16,14,15,6,7,12,13,4,5,10,8,11,9,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,12.3/rA:36ONNCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s2;s1s8;s3s9;s3;s11;s11;s12;s13;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s3;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9848527 0.2214227 0.2019624 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= 9316 NPrTT= 46756 LenC2= 8321 LenP2D= 26953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.04D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -690.867660837168 -690.949609657400 -0.081948820232 -691.138464506989 -0.188854849589 -691.145385271922 -0.006920764933 -691.154835458347 -0.009450186425 -691.155787724872 -0.000952266525 -691.155829292290 -0.000041567418 -691.155833713123 -0.000004420833 -691.155850328242 -0.000016615119 -691.155850847625 -0.000000519383 -691.155850823474 0.000000024151 -691.155851034523 -0.000000211048 -691.155851043266 -0.000000008743 -691.155851043795 -0.000000000529 -691.155851043821 -0.000000000027 -691.155851043855 -0.000000000034 -691.155851044 16 6.875664267520e+02 -3.760547141406e+03 1.305837431448e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 402653184 MDV= 200496777 LenX= 200496777 LenY= 200456336 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085792. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.40D-15 1.00D-09 XBig12= 2.77D+02 1.12D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.40D-15 1.00D-09 XBig12= 6.38D+01 1.66D+00. 108 vectors produced by pass 2 Test12= 8.40D-15 1.00D-09 XBig12= 2.56D-01 8.08D-02. 108 vectors produced by pass 3 Test12= 8.40D-15 1.00D-09 XBig12= 5.99D-05 6.32D-04. 53 vectors produced by pass 4 Test12= 8.40D-15 1.00D-09 XBig12= 9.71D-09 1.41D-05. 3 vectors produced by pass 5 Test12= 8.40D-15 1.00D-09 XBig12= 1.07D-12 1.14D-07. 1 vectors produced by pass 6 Test12= 8.40D-15 1.00D-09 XBig12= 6.15D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 489 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.611 -22.686 133.555 -9.432 -8.457 137.773 301.088 -59.767 224.954 -20.864 -34.111 263.823 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2046.900S 2018-04-12T11:58:10.000+02:00 -18.77164 -13.99684 -13.98870 -9.95711 -9.93308 -9.92531 -9.91734 -9.91716 -9.91470 -9.89373 -9.89212 -9.88989 -9.88936 -9.88551 -9.88350 -9.87960 -0.93762 -0.84621 -0.84132 -0.74860 -0.71316 -0.67838 -0.65742 -0.65042 -0.64284 -0.60877 -0.55512 -0.53578 -0.52373 -0.51854 -0.49992 -0.47319 -0.46416 -0.43417 -0.42926 -0.42539 -0.40972 -0.40539 -0.39516 -0.38090 -0.36881 -0.36276 -0.35886 -0.35557 -0.34453 -0.33631 -0.31424 -0.30968 -0.30637 -0.30158 -0.29940 -0.29705 -0.28715 -0.28014 -0.27684 -0.24588 -0.23434 -0.20802 -0.16716 -0.15406 -0.02008 -0.00288 0.02634 0.06630 0.07890 0.09253 0.09756 0.10127 0.10398 0.10950 0.11416 0.11835 0.12192 0.12752 0.13374 0.14688 0.14987 0.15274 0.15450 0.15820 0.16367 0.17336 0.17703 0.19136 0.19379 0.20306 0.20436 0.21424 0.21688 0.22784 0.23763 0.24078 0.25297 0.25739 0.26336 0.26605 0.27848 0.28603 0.28949 0.29023 0.29791 0.30361 0.31371 0.32137 0.33062 0.33872 0.34817 0.35379 0.36598 0.36880 0.37435 0.38184 0.38520 0.39353 0.40604 0.40998 0.41254 0.41736 0.42047 0.43199 0.43364 0.43608 0.44463 0.45167 0.45833 0.46485 0.47083 0.48985 0.49868 0.50512 0.52385 0.54230 0.55972 0.58831 0.61089 0.63316 0.63940 0.65759 0.66140 0.67211 0.68720 0.72437 0.73590 0.76304 0.79305 0.80017 0.85126 0.87525 0.88946 0.90695 0.91545 0.92563 0.94330 0.94608 0.96756 0.96845 0.98962 0.99391 1.00545 1.00950 1.04043 1.04825 1.05617 1.09717 1.10808 1.11623 1.12628 1.13610 1.15219 1.15871 1.17160 1.19840 1.20593 1.24253 1.25040 1.30089 1.31654 1.34623 1.38174 1.48790 1.50729 1.51505 1.58192 1.69529 22.30166 22.47606 22.51207 22.56564 22.57320 22.59208 22.60615 22.63239 22.65311 22.65707 22.67849 22.69361 22.78821 31.53514 31.56511 41.49758 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 O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.461600 -0.091575 -0.417161 -0.437182 -0.428759 -0.440099 -0.438870 -0.358699 -0.150677 -0.376503 0.462945 -0.364136 -0.433997 -0.224036 -0.196128 -0.279428 0.212609 0.240066 0.209850 0.233153 0.217130 0.224379 0.225374 0.220837 0.222297 0.224753 0.206096 0.246748 0.204444 0.301697 0.346308 0.231451 0.215682 0.214882 0.216373 0.221775 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 O N N C C C C C C C C C C C C C -0.115291 -0.091575 -0.115465 0.015493 0.014244 0.001410 0.007341 0.088352 0.055419 0.074688 0.462945 -0.132685 -0.218315 -0.009153 0.020245 -0.057654 0.00000 -1.12634898e+00 4.50020135e-01 3.26382867e-01 1.96611231e+02 -2.26861282e+01 1.33554788e+02 -9.43197002e+00 -8.45736962e+00 1.37773204e+02 -12.4075 -0.0004 0.0004 0.0005 5.2675 8.6817 13.1199 33.3370 40.9864 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.3573 33.1967 40.8316 42.5916 70.3154 108.9405 115.1273 142.3304 184.5594 223.3839 237.9914 313.6123 326.1435 393.3691 409.3087 413.0127 421.2176 426.2909 506.9904 523.3011 582.1831 608.1835 614.0278 638.8274 661.7270 690.8807 753.0247 765.6274 814.1703 825.1560 831.2708 845.2822 857.2034 867.5170 877.7514 906.3426 914.9405 936.9822 952.8643 970.3068 972.3821 977.7483 1019.2992 1023.3726 1039.0310 1051.7411 1058.2015 1077.5854 1082.5436 1103.7637 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