Gaussian 09 GINC-KIMIK2080 CBGUSER 000290063 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 210.1665999999999 0 1 AuxInfo=1/0/N:14,17,15,16,12,13,10,9,6,8,4,3,11,7,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,13.3/rA:38ONCCCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s4;s1s3s5;s4s5;s3;s4s9;s5;s11;s11;s2;s12;s13;s15s16;s3;s4;s6;s6;s7;s8;s8;s9;s9;s10;s10;s2;s1;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22626.inp" -scrdir="/scratch/" chk=000290063.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 000290063 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 7 30 5 14 29 6 7 9 18 6 8 10 19 7 8 11 20 21 22 23 24 10 25 26 27 28 12 13 15 31 16 32 33 34 35 17 36 17 37 38 1.441 0.9769 1.5054 1.4895 1.0275 1.5425 1.5467 1.5468 1.108 1.5441 1.5421 1.55 1.1077 1.5816 1.5532 1.5428 1.102 1.0993 1.1127 1.1087 1.111 1.547 1.1009 1.1014 1.1028 1.0999 1.4004 1.4074 1.3985 1.0943 1.3961 1.0892 1.1019 1.101 1.1051 1.3966 1.0891 1.3989 1.089 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 7 5 5 14 6 6 6 7 7 9 6 6 6 8 8 10 2 2 2 7 7 8 3 3 3 4 4 20 1 1 1 3 3 5 4 4 4 5 5 23 3 3 3 10 10 25 4 4 4 9 9 27 5 5 12 11 11 15 11 11 16 2 2 2 33 33 34 12 12 17 13 13 17 15 15 16 1 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 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 14 14 14 15 15 15 16 16 16 17 17 17 30 14 29 29 7 9 18 9 18 18 8 10 19 10 19 19 7 8 11 8 11 11 4 20 21 20 21 21 3 5 22 5 22 22 5 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 12 13 13 15 31 31 16 32 32 33 34 35 34 35 35 17 36 36 17 37 37 16 38 38 111.7737 114.3603 109.9996 108.5145 108.2647 103.7929 112.2163 111.2471 108.7368 112.472 108.1325 103.6004 112.198 112.5358 109.1866 111.0966 106.147 108.5569 110.0185 112.4493 107.4387 112.059 100.1028 111.9432 111.8571 113.5767 112.1707 107.2267 102.3458 111.2823 107.1855 115.1869 110.6624 109.7201 114.7268 109.3711 107.5798 109.3979 109.4062 105.9876 105.176 110.474 112.1611 111.1634 111.1229 106.8229 105.5006 111.3964 110.8027 110.9002 111.1576 107.1476 122.5068 119.1681 118.3194 120.9725 119.7817 119.2431 120.8416 120.3119 118.8466 108.2497 114.7176 109.674 108.7683 107.2776 107.907 120.1953 119.7407 120.0639 120.2155 119.8657 119.9187 119.4486 120.33 120.2211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 30 30 30 14 14 14 29 29 29 5 5 5 29 29 29 7 7 7 9 9 9 18 18 18 6 6 6 9 9 9 18 18 18 6 6 6 7 7 7 18 18 18 8 8 8 10 10 10 19 19 19 6 6 6 10 10 10 19 19 19 6 6 6 8 8 8 19 19 19 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 7 7 8 8 3 3 3 25 25 25 26 26 26 5 5 13 13 5 5 12 12 11 11 31 31 11 11 32 32 12 12 36 36 13 13 37 37 1 1 1 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 15 15 15 15 16 16 16 16 7 7 7 5 5 5 5 5 5 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 3 5 22 7 8 11 7 8 11 33 34 35 33 34 35 4 20 21 4 20 21 4 20 21 1 5 22 1 5 22 1 5 22 10 25 26 10 25 26 10 25 26 3 20 21 3 20 21 3 20 21 5 23 24 5 23 24 5 23 24 9 27 28 9 27 28 9 27 28 1 3 22 1 3 22 1 3 22 4 23 24 4 23 24 4 23 24 12 13 12 13 12 13 4 27 28 4 27 28 4 27 28 15 31 15 31 16 32 16 32 17 36 17 36 17 37 17 37 16 38 16 38 15 38 15 38 -179.5767 -56.0182 63.9497 -174.5804 64.3188 -58.6334 -52.1859 -173.2867 63.7611 -174.3582 63.991 -57.6135 62.442 -59.2087 179.1867 73.6875 -46.9624 -167.3347 -44.6047 -165.2546 74.3731 -166.3004 73.0497 -47.3226 66.9932 -53.9057 -179.0659 -179.5725 59.5286 -65.6316 -55.174 -176.0729 58.7669 28.2278 -91.8101 149.1352 -87.9847 151.9774 32.9228 149.7527 29.7148 -89.3398 -75.5101 43.9556 165.7421 44.1037 163.5693 -74.6441 164.0171 -76.5173 45.2693 57.0269 -179.64 -64.9535 -56.7877 66.5454 -178.7681 179.3631 -57.3038 57.3827 -27.2528 -147.669 93.1478 89.302 -31.1141 -150.2973 -147.9147 91.6692 -27.514 156.667 -87.4358 38.2119 -84.7711 31.126 156.7738 38.9893 154.8864 -79.4658 84.6846 -38.6341 -154.3326 -32.452 -155.7707 88.5308 -153.6032 83.078 -32.6204 133.9774 -46.9079 -110.8915 68.2233 13.1068 -167.7784 -0.5556 120.1855 -120.7232 119.0248 -120.2342 -1.1428 -122.142 -1.4009 117.6904 -179.9455 0.6483 0.9326 -178.4736 179.9342 -0.0643 -0.9139 179.0876 -0.3527 179.8138 179.0567 -0.7767 0.3149 -179.7686 -179.6866 0.2299 -0.268 179.9178 179.5649 -0.2493 0.2854 -179.9002 -179.6311 0.1832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 228 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 52423 LenC2= 9873 LenP2D= 33080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.97D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00323 0.00474 0.00570 0.00673 0.00980 0.01156 0.01344 0.01646 0.01867 0.02065 0.02106 0.02109 0.02120 0.02123 0.02131 0.02180 0.02202 0.02238 0.02620 0.03250 0.03524 0.03926 0.04438 0.04525 0.04718 0.04857 0.04909 0.04962 0.05208 0.05467 0.05582 0.06226 0.06480 0.06523 0.06656 0.06973 0.07000 0.07018 0.07056 0.07378 0.07616 0.08063 0.08450 0.08619 0.09183 0.09646 0.09933 0.12026 0.12407 0.15100 0.15691 0.15889 0.15992 0.15999 0.16002 0.16006 0.16072 0.16125 0.16270 0.16555 0.17415 0.19367 0.21973 0.22014 0.23504 0.23642 0.24185 0.24965 0.25279 0.25577 0.25984 0.26510 0.27710 0.27856 0.28749 0.29813 0.31839 0.32317 0.32689 0.32811 0.32855 0.32993 0.33129 0.33243 0.33397 0.33473 0.33505 0.33524 0.33576 0.33651 0.33757 0.33878 0.34821 0.34914 0.34926 0.35047 0.35365 0.36819 0.39966 0.41890 0.42132 0.43497 0.45815 0.45947 0.46156 0.47161 0.51628 RFO step: Lambda=-9.86970830D-08. 1 2 0.00064326 0.00000040 0.00000037 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.78179 1.87607 2.83934 2.79294 1.94652 2.92527 2.92629 2.94366 2.08786 2.92839 2.93582 2.94972 2.09138 2.99506 2.94570 2.95145 2.08413 2.09162 2.10957 2.09130 2.09215 2.96450 2.09086 2.08352 2.08315 2.09136 2.68113 2.69455 2.67366 2.06752 2.66711 2.07578 2.08723 2.10562 2.08736 2.66787 2.07150 2.67363 2.07123 2.07022 1.89722 2.06352 1.91234 1.93468 1.90660 1.78711 1.96829 1.98050 1.86276 1.96026 1.88711 1.78604 1.96510 1.99552 1.88432 1.94555 1.85103 1.93244 1.88946 1.92190 1.91467 1.95140 1.74402 1.96562 1.92485 1.98726 1.93959 1.89902 1.83039 1.95042 1.90603 2.00441 1.89400 1.87661 2.01041 1.92298 1.86384 1.91373 1.88514 1.86090 1.83149 1.90609 1.96279 1.93631 1.94046 1.88690 1.83084 1.95700 1.91391 1.94291 1.93323 1.88622 2.14875 2.08064 2.04916 2.11695 2.09338 2.07285 2.12150 2.09159 2.07007 1.89215 1.99821 1.92972 1.88779 1.86818 1.88318 2.10263 2.08718 2.09338 2.09658 2.09053 2.09607 2.07936 2.10244 2.10138 -3.04835 -0.86616 1.20787 3.14002 1.05540 -1.08944 -0.90416 -2.98879 1.14956 2.98666 0.87762 -1.25365 0.75819 -1.35085 2.80107 1.26672 -0.84837 -2.97347 -0.83772 -2.95281 1.20528 -2.94823 1.21986 -0.90523 1.15103 -0.99675 -3.09690 3.13270 0.98493 -1.11522 -0.98195 -3.12972 1.05331 0.52062 -1.55619 2.63231 -1.53185 2.67453 0.57984 2.63666 0.55986 -1.53483 -1.27836 0.82111 2.97289 0.83390 2.93336 -1.19804 2.92461 -1.25911 0.89267 1.04129 -3.06615 -1.05173 -0.93523 1.24052 -3.02824 -3.11126 -0.93551 1.07891 -0.51244 -2.62347 1.56432 1.52327 -0.58776 -2.68317 -2.61675 1.55540 -0.54000 2.74797 -1.45315 0.65656 -1.44369 0.63838 2.74809 0.71113 2.79319 -1.38028 1.37866 -0.80192 -2.82327 -0.66280 -2.84338 1.41846 -2.79606 1.30656 -0.71480 1.84710 -1.18841 -2.42356 0.82411 -0.28617 2.96150 -0.00452 2.11577 -2.06823 2.05187 -2.11103 -0.01185 -2.13085 -0.01055 2.08862 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0.00015 -0.00006 0.00000 0.00054 0.00060 0.00053 0.00060 0.00034 0.00041 0.00043 0.00047 0.00056 0.00041 0.00045 0.00054 0.00042 0.00046 0.00055 0.00000 0.00007 -0.00009 -0.00001 0.00004 0.00005 0.00009 0.00010 0.00003 0.00003 -0.00004 -0.00004 -0.00003 0.00012 -0.00004 0.00011 0.00002 -0.00002 0.00003 -0.00002 -0.00002 0.00002 -0.00018 -0.00013 2.78186 1.87610 2.83953 2.79302 1.94647 2.92529 2.92610 2.94369 2.08785 2.92847 2.93590 2.94970 2.09137 2.99510 2.94560 2.95116 2.08412 2.09168 2.10960 2.09129 2.09217 2.96454 2.09088 2.08351 2.08312 2.09135 2.68110 2.69461 2.67371 2.06752 2.66711 2.07582 2.08723 2.10559 2.08735 2.66789 2.07151 2.67367 2.07124 2.07023 1.89709 2.06361 1.91241 1.93462 1.90658 1.78720 1.96823 1.98060 1.86270 1.96023 1.88696 1.78598 1.96513 1.99574 1.88430 1.94554 1.85101 1.93250 1.88969 1.92189 1.91447 1.95134 1.74397 1.96565 1.92477 1.98729 1.93967 1.89899 1.83014 1.95030 1.90624 2.00428 1.89418 1.87674 2.01044 1.92316 1.86369 1.91367 1.88520 1.86084 1.83146 1.90609 1.96279 1.93630 1.94049 1.88689 1.83085 1.95704 1.91381 1.94289 1.93318 1.88633 2.14897 2.08036 2.04922 2.11689 2.09344 2.07285 2.12151 2.09149 2.07017 1.89217 1.99810 1.92980 1.88768 1.86817 1.88331 2.10264 2.08717 2.09338 2.09652 2.09054 2.09612 2.07940 2.10239 2.10139 -3.04801 -0.86622 1.20803 3.13990 1.05526 -1.08969 -0.90421 -2.98886 1.14938 2.98485 0.87600 -1.25541 0.75625 -1.35260 2.79918 1.26696 -0.84816 -2.97319 -0.83763 -2.95275 1.20540 -2.94812 1.21995 -0.90509 1.15036 -0.99700 -3.09737 3.13219 0.98482 -1.11554 -0.98249 -3.12985 1.05297 0.52031 -1.55647 2.63203 -1.53224 2.67417 0.57948 2.63631 0.55953 -1.53515 -1.27835 0.82114 2.97298 0.83405 2.93354 -1.19781 2.92472 -1.25897 0.89287 1.04132 -3.06603 -1.05168 -0.93515 1.24069 -3.02814 -3.11129 -0.93545 1.07890 -0.51280 -2.62384 1.56385 1.52279 -0.58825 -2.68375 -2.61711 1.55504 -0.54046 2.74863 -1.45300 0.65695 -1.44297 0.63859 2.74854 0.71163 2.79318 -1.38005 1.37851 -0.80227 -2.82356 -0.66296 -2.84374 1.41816 -2.79591 1.30650 -0.71479 1.84764 -1.18780 -2.42303 0.82471 -0.28583 2.96191 -0.00409 2.11624 -2.06767 2.05227 -2.11058 -0.01131 -2.13043 -0.01010 2.08917 -3.04658 0.09847 -0.00936 3.13569 3.06217 -0.07260 0.02070 -3.11408 -0.00531 3.13795 3.13287 -0.00706 -0.01737 3.12652 3.11749 -0.02180 0.00908 -3.13482 -3.13419 0.00510 0.00207 -3.13722 3.14136 0.00206 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000013 0.003266 0.000643 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.868340e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 7 30 5 14 29 6 7 9 18 6 8 10 19 7 8 11 20 21 22 23 24 10 25 26 27 28 12 13 15 31 16 32 33 34 35 17 36 17 37 38 1.4721 0.9928 1.5025 1.478 1.0301 1.548 1.5485 1.5577 1.1048 1.5496 1.5536 1.5609 1.1067 1.5849 1.5588 1.5618 1.1029 1.1068 1.1163 1.1067 1.1071 1.5687 1.1064 1.1026 1.1024 1.1067 1.4188 1.4259 1.4148 1.0941 1.4114 1.0985 1.1045 1.1142 1.1046 1.4118 1.0962 1.4148 1.096 1.0955 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 7 5 5 14 6 6 6 7 7 9 6 6 6 8 8 10 2 2 2 7 7 8 3 3 3 4 4 20 1 1 1 3 3 5 4 4 4 5 5 23 3 3 3 10 10 25 4 4 4 9 9 27 5 5 12 11 11 15 11 11 16 2 2 2 33 33 34 12 12 17 13 13 17 15 15 16 1 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 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 14 14 14 15 15 15 16 16 16 17 17 17 30 14 29 29 7 9 18 9 18 18 8 10 19 10 19 19 7 8 11 8 11 11 4 20 21 20 21 21 3 5 22 5 22 22 5 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 12 13 13 15 31 31 16 32 32 33 34 35 34 35 35 17 36 36 17 37 37 16 38 38 108.7027 118.2309 109.5691 110.8491 109.2399 102.3941 112.7749 113.4744 106.7285 112.3148 108.1233 102.3328 112.5921 114.3352 107.9638 111.4717 106.0563 110.7206 108.2584 110.1166 109.7026 111.807 99.9249 112.6219 110.2859 113.8614 111.1306 108.8056 104.8738 111.751 109.2077 114.8444 108.5179 107.5221 115.188 110.1788 106.7904 109.6486 108.0106 106.6216 104.9366 109.2108 112.4593 110.9421 111.18 108.1113 104.8994 112.1279 109.6588 111.3203 110.766 108.0723 123.1143 119.212 117.4082 121.2922 119.942 118.7656 121.5532 119.8395 118.6062 108.412 114.489 110.5649 108.1621 107.0387 107.8985 120.4718 119.5864 119.9417 120.1253 119.7786 120.096 119.1387 120.4607 120.4004 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 30 30 30 14 14 14 29 29 29 5 5 5 29 29 29 7 7 7 9 9 9 18 18 18 6 6 6 9 9 9 18 18 18 6 6 6 7 7 7 18 18 18 8 8 8 10 10 10 19 19 19 6 6 6 10 10 10 19 19 19 6 6 6 8 8 8 19 19 19 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 7 7 8 8 3 3 3 25 25 25 26 26 26 5 5 13 13 5 5 12 12 11 11 31 31 11 11 32 32 12 12 36 36 13 13 37 1 1 1 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 15 15 15 15 16 16 16 7 7 7 5 5 5 5 5 5 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 3 5 22 7 8 11 7 8 11 33 34 35 33 34 35 4 20 21 4 20 21 4 20 21 1 5 22 1 5 22 1 5 22 10 25 26 10 25 26 10 25 26 3 20 21 3 20 21 3 20 21 5 23 24 5 23 24 5 23 24 9 27 28 9 27 28 9 27 28 1 3 22 1 3 22 1 3 22 4 23 24 4 23 24 4 23 24 12 13 12 13 12 13 4 27 28 4 27 28 4 27 28 15 31 15 31 16 32 16 32 17 36 17 36 17 37 17 37 16 38 16 38 15 38 15 -174.6577 -49.6274 69.2058 179.9101 60.4697 -62.4202 -51.8048 -171.2451 65.8649 171.1229 50.2838 -71.829 43.4413 -77.3978 160.4894 72.5776 -48.6083 -170.3672 -47.9978 -169.1836 69.0574 -168.9212 69.893 -51.866 65.9489 -57.1096 -177.4393 179.4906 56.4322 -63.8976 -56.2615 -179.32 60.3503 29.8294 -89.1629 150.8202 -87.7687 153.239 33.2221 151.0697 32.0774 -87.9395 -73.2444 47.0462 170.3343 47.7788 168.0694 -68.6425 167.5676 -72.1418 51.1463 59.6613 -175.6775 -60.2597 -53.5845 71.0766 -173.5056 -178.2619 -53.6007 61.8171 -29.3605 -150.3135 89.6287 87.2767 -33.6763 -153.7341 -149.929 89.118 -30.9398 157.4473 -83.2592 37.6182 -82.7171 36.5764 157.4538 40.7447 160.0382 -79.0844 78.9912 -45.9464 -161.7614 -37.9758 -162.9134 81.2716 -160.2022 74.8602 -40.9548 105.8313 -68.0907 -138.8597 47.2183 -16.3965 169.6815 -0.2591 121.2248 -118.5011 117.5632 -120.9528 -0.6788 -122.0886 -0.6047 119.6693 -174.5557 5.6379 -0.5311 179.6625 175.4474 -4.1627 1.1808 -178.4294 -0.3063 179.7896 179.5023 -0.4018 -0.9932 179.1298 178.6216 -1.2554 0.5187 -179.6106 -179.5775 0.2932 0.1201 -179.7507 179.9967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:14,17,15,16,12,13,10,9,6,8,4,3,11,7,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,13.3/rA:38ONCCCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s4;s1s3s5;s4s5;s3;s4s9;s5;s11;s11;s2;s12;s13;s15s16;s3;s4;s6;s6;s7;s8;s8;s9;s9;s10;s10;s2;s1;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.718364 0.000000 2.328445 3.307015 0.000000 3.655613 3.285741 2.366238 0.000000 2.496423 1.505421 2.641156 2.606509 0.000000 2.825344 3.978166 1.542507 1.544075 3.005192 0.000000 1.440960 2.468192 1.546688 2.914640 1.581577 2.503400 0.000000 3.284748 2.483302 2.933447 1.542058 1.553154 2.498830 2.605711 0.000000 3.735286 3.110445 1.546826 2.465271 3.124787 2.430989 2.553218 3.274850 0.000000 4.371374 3.084181 2.457397 1.550043 3.096451 2.431543 3.235377 2.571528 1.547011 0.000000 2.736111 2.497336 3.893312 3.912723 1.542806 4.165052 2.518757 2.567565 4.614018 4.616430 0.000000 3.363159 3.689948 4.737153 4.318484 2.581409 4.588886 3.551326 2.905563 5.590950 5.357675 1.400433 0.000000 3.300752 2.943764 4.646306 5.120556 2.545073 5.255995 3.116995 3.866194 5.305185 5.574650 1.407367 2.410778 0.000000 4.946501 1.489494 4.681247 4.060108 2.516878 5.081910 3.847739 3.018428 4.365479 3.926619 2.984360 3.870036 3.379031 0.000000 4.310253 4.823456 5.998478 5.711302 3.866355 5.902192 4.710103 4.296795 6.913242 6.745453 2.435707 1.398465 2.788112 4.834925 0.000000 4.259850 4.276879 5.924710 6.338376 3.840145 6.433236 4.389306 4.995858 6.681652 6.917119 2.438066 2.787698 1.396051 4.449523 2.414193 0.000000 4.696815 5.065293 6.511335 6.592365 4.363962 6.714584 5.057580 5.174882 7.387602 7.426839 2.821577 2.422935 2.423135 5.082095 1.396553 1.398915 0.000000 2.506529 4.229001 1.108043 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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 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 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1.15945 0.83082 0.83527 0.82616 1.20264 0.89594 0.91633 0.45713 0.07525 0.13814 1.17434 0.81402 0.72648 0.57899 0.84511 0.90536 0.86571 0.04527 0.14121 0.02746 1.17434 0.81409 0.72266 0.57671 0.85418 0.85957 0.89829 0.04015 0.01985 0.14599 1.17442 0.81373 0.72232 0.61779 0.86701 0.82862 0.84620 -0.04710 -0.05422 0.00470 1.17428 0.81416 0.72234 0.65572 0.92891 0.87359 0.86556 0.23848 0.10339 0.11412 1.17449 0.81388 0.74054 0.61223 0.87726 0.76079 0.89103 0.11417 0.06384 0.19460 1.17426 0.81404 0.71889 0.67894 0.88116 0.91473 0.87248 0.10988 0.23701 0.16495 1.17429 0.81419 0.72407 0.62428 0.90591 0.85829 0.90000 0.20945 0.08341 0.17397 1.17429 0.81417 0.72490 0.62698 0.90729 0.90268 0.85204 0.18481 0.17860 0.07706 1.17438 0.81378 0.74811 0.43982 0.91281 0.75782 0.92275 -0.15357 0.25953 -0.26249 1.17435 0.81395 0.75139 0.54550 0.92919 0.76328 0.93955 0.06768 0.21637 0.16161 1.17433 0.81399 0.74827 0.52174 0.92544 0.77562 0.93742 0.05646 0.24925 0.18666 1.17426 0.81438 0.73126 0.70228 0.92332 0.82140 0.94157 0.20721 0.11874 0.22625 1.17438 0.81406 0.75401 0.53199 0.92456 0.75571 0.94191 0.03550 0.24074 0.09726 1.17438 0.81409 0.75423 0.52604 0.92577 0.75891 0.93802 0.05256 0.23879 0.07918 1.17438 0.81412 0.75482 0.53124 0.94097 0.76352 0.91842 0.14044 0.23908 -0.03291 0.51576 0.24829 0.51929 0.27067 0.51286 0.24438 0.51824 0.27094 0.52030 0.27713 0.51614 0.27243 0.51783 0.29282 0.51911 0.26463 0.51502 0.26871 0.51408 0.25931 0.52009 0.26342 0.51154 0.24325 0.49083 0.15812 0.51810 0.26616 0.52136 0.24941 0.51425 0.26127 0.51518 0.26219 0.51479 0.26196 0.51917 0.25026 0.51939 0.24951 0.51910 0.24664 2.2227 1.3631 -0.5453 2.6638 -98.0664 -109.0357 -95.6686 -2.1571 -1.6241 0.5397 2.8572 -8.1122 5.2550 -2.1571 -1.6241 0.5397 55.8134 12.2288 -3.7447 7.5037 -21.2898 4.5978 21.4511 -2.7436 -3.1478 -3.4640 -3243.7785 -992.6020 -706.9371 6.9642 -9.6297 22.8041 37.8093 -1.1322 36.0721 -775.6516 -669.9716 -288.9156 20.4062 -5.7273 6.2336 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:14,17,15,16,12,13,10,9,6,8,4,3,11,7,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,13.3/rA:38ONCCCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s4;s1s3s5;s4s5;s3;s4s9;s5;s11;s11;s2;s12;s13;s15s16;s3;s4;s6;s6;s7;s8;s8;s9;s9;s10;s10;s2;s1;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.752691 0.000000 2.394816 3.257531 0.000000 3.691066 3.281465 2.371611 0.000000 2.531417 1.502512 2.640500 2.627682 0.000000 2.898587 3.976578 1.547984 1.549637 3.056915 0.000000 1.472057 2.467140 1.548525 2.922060 1.584915 2.524676 0.000000 3.258045 2.518873 2.914725 1.553567 1.558797 2.512507 2.577055 0.000000 3.823314 3.068696 1.557719 2.481265 3.142354 2.420300 2.597333 3.298686 0.000000 4.453569 3.080654 2.479348 1.560923 3.132299 2.423044 3.286033 2.616984 1.568747 0.000000 2.836320 2.483412 3.956012 3.969418 1.561840 4.296376 2.573012 2.584183 4.662715 4.667652 0.000000 3.860075 3.500909 5.039854 4.484752 2.621732 5.014513 3.814920 2.951270 5.729205 5.413127 1.418791 0.000000 3.089174 3.115156 4.550563 5.143151 2.578037 5.225692 3.008055 3.903198 5.307584 5.651512 1.425895 2.430775 0.000000 5.031193 1.477959 4.609515 4.017486 2.557882 5.068060 3.866718 3.087007 4.234302 3.809346 3.057509 3.578161 3.777111 0.000000 4.803721 4.661098 6.306760 5.891667 3.919632 6.339383 4.967978 4.363811 7.058093 6.814426 2.469818 1.414841 2.810638 4.592326 0.000000 4.200722 4.382403 5.917977 6.406063 3.890900 6.503096 4.374150 5.057280 6.717938 7.005192 2.476157 2.818246 1.411372 4.757045 2.437216 0.000000 4.951501 5.031462 6.685955 6.729795 4.425896 6.990558 5.202448 5.250782 7.491008 7.514466 2.867707 2.453722 2.449100 5.110826 1.411778 1.414822 0.000000 2.551253 4.157149 1.104847 3.383767 3.555943 2.222855 2.145583 3.960498 2.225785 3.424308 4.693683 5.842178 5.049880 5.576562 7.016445 6.364674 7.248075 0.000000 4.577173 4.198598 3.381849 1.106709 3.551278 2.223482 3.978229 2.167699 3.416917 2.219448 4.731682 4.972761 6.011299 4.679138 6.348382 7.190497 7.342056 4.309648 0.000000 2.513038 4.467589 2.219448 2.236161 3.248305 1.102873 2.714474 2.704335 3.422549 3.431803 4.147212 4.714444 5.059705 5.536191 5.935457 6.207324 6.593016 2.668449 2.700037 0.000000 3.813787 4.893031 2.193036 2.205244 4.120486 1.106837 3.488795 3.487907 2.720013 2.729877 5.401315 6.098331 6.303601 5.957050 7.425218 7.589607 8.090743 2.525142 2.534035 1.796780 0.000000 2.120010 2.498534 2.177659 3.847859 2.196257 3.488702 1.116338 3.491611 2.863483 3.852187 2.948407 4.339383 2.907790 3.944052 5.342020 4.256853 5.318254 2.462754 4.941402 3.768601 4.337400 0.000000 4.284748 2.662390 3.886771 2.196455 2.194235 3.484608 3.520929 1.106667 3.950965 2.965187 2.950455 2.977657 4.317987 2.652612 4.329421 5.344532 5.356487 4.968680 2.464251 3.735791 4.350994 4.292465 0.000000 3.133196 3.436881 3.396688 2.152437 2.173189 2.700315 2.971826 1.107117 4.128630 3.531997 2.657452 2.685443 3.995303 3.971223 4.005794 4.979137 4.991106 4.304765 2.466306 2.435974 3.668470 3.993723 1.775207 0.000000 4.553726 4.141348 2.187446 3.222056 4.225211 2.900353 3.493404 4.287629 1.106436 2.219447 5.728574 6.801228 6.313821 5.268994 8.129961 7.723450 8.541302 2.410028 3.984177 3.929190 2.776501 3.675266 4.941339 5.044663 0.000000 4.106006 2.611621 2.225838 3.254158 3.141048 3.369814 2.715187 3.691218 1.102553 2.219554 4.563416 5.737357 5.010020 3.772904 6.988558 6.403642 7.282498 2.785765 4.237176 4.275112 3.798982 2.579290 4.207836 4.622512 1.788371 0.000000 4.965482 2.625958 3.247178 2.224401 3.116684 3.368013 3.665603 2.736038 2.221183 1.102357 4.561311 5.243483 5.539921 3.006529 6.603262 6.843286 7.309017 4.237552 2.782350 4.279933 3.807489 4.077802 2.713947 3.794295 2.967695 2.367920 0.000000 5.351513 4.152692 3.225601 2.196262 4.216429 2.912772 4.280447 3.515432 2.217395 1.106698 5.737608 6.404220 6.749589 4.753287 7.815105 8.100237 8.575345 4.002458 2.402797 3.951042 2.800857 4.847350 3.767468 4.317569 2.356629 2.957720 1.787984 0.000000 3.819190 1.030051 3.538657 4.122199 2.086937 4.555952 2.580485 3.408833 3.410038 3.814526 2.724981 3.926344 2.850109 2.080630 4.899149 4.090633 4.977463 4.235125 5.111973 5.012512 5.456303 2.158916 3.656204 4.224849 4.399668 2.709569 3.422750 4.870638 0.000000 0.992774 3.848512 3.273157 4.313452 2.628975 3.751377 2.022321 3.539061 4.583746 5.120915 2.353678 3.314340 2.355604 4.987969 4.048179 3.300058 4.049024 3.491381 5.165607 3.291669 4.728429 2.438698 4.438232 3.312950 5.402037 4.715471 5.478107 6.089494 3.825828 0.000000 4.272879 3.743838 5.117813 4.058008 2.843149 4.794435 4.152280 2.563770 5.711853 5.115946 2.181636 1.094083 3.431070 3.662602 2.165324 3.912097 3.434436 6.017441 4.326858 4.510855 5.814131 4.857371 2.369001 2.180513 6.759351 5.861892 4.951980 6.003926 4.401631 3.924493 0.000000 2.956274 3.059946 4.218508 5.271732 2.766559 5.184958 2.719579 4.270154 4.922968 5.551256 2.190540 3.433251 1.098458 3.988567 3.908744 2.164056 3.434490 4.559638 6.254623 5.143648 6.196011 2.239050 4.802587 4.521384 5.846741 4.503382 5.488967 6.640018 2.496671 2.397727 4.351716 0.000000 5.822085 2.106066 5.232544 4.854209 3.468595 5.868477 4.563930 4.108377 4.625646 4.338660 3.964386 4.563327 4.417337 1.104515 5.444810 5.331802 5.794967 6.125021 5.535448 6.437218 6.685682 4.413016 3.688624 5.043055 5.565274 3.950866 3.421171 5.200732 2.317550 5.789932 4.725312 4.451434 0.000000 5.215411 2.188876 5.270779 4.637457 2.844406 5.645513 4.285721 3.412099 5.145171 4.719982 2.742389 2.944614 3.402171 1.114247 3.730823 4.112285 4.258853 6.216802 5.232176 5.926395 6.619661 4.388598 2.902338 4.056407 6.218817 4.729845 3.997752 5.687574 2.616975 4.967471 3.137045 3.863792 1.796868 0.000000 5.451606 2.133396 4.757917 3.629978 2.933841 4.925562 4.292938 2.877442 4.247276 3.427229 3.635816 3.916084 4.613057 1.104583 5.033939 5.600970 5.786490 5.809537 4.075512 5.452607 5.720278 4.583012 2.156209 3.797059 5.229261 3.988591 2.526338 4.225932 2.976111 5.521404 3.679830 4.903804 1.776242 1.793923 0.000000 5.712293 5.533273 7.171588 6.489752 4.794762 7.030055 5.917853 4.973196 7.902001 7.499940 3.455759 2.175984 3.906770 5.285217 1.096190 3.433360 2.177062 7.919612 6.789389 6.574121 8.083143 6.373241 4.792608 4.505838 8.972169 7.891890 7.265426 8.441864 5.866099 4.990698 2.482587 5.004856 6.145609 4.362682 5.575446 0.000000 4.786728 5.112241 6.551916 7.305433 4.752046 7.288884 5.010911 6.030282 7.353317 7.806192 3.463118 3.914243 2.174826 5.541309 3.433786 1.096050 2.181343 6.865249 8.148127 7.003785 8.347856 4.694150 6.361758 5.988905 8.305893 6.950818 7.651348 8.907221 4.633400 3.882517 5.008130 2.481775 5.969724 4.939270 6.470007 4.344284 0.000000 5.927821 6.081618 7.754749 7.804168 5.521113 8.050490 6.262187 6.315643 8.578598 8.605756 3.963214 3.448030 3.443721 6.073646 2.182058 2.184158 1.095513 8.277739 8.382906 7.604038 9.145717 6.333602 6.377048 6.004715 9.624532 8.348291 8.380498 9.664068 5.980230 4.987134 4.337808 4.338099 6.691585 5.153050 6.751522 2.514285 2.518812 0.000000 0.9338845 0.3408639 0.3147027 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= 209 209 209 209 209 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 52423 LenC2= 9848 LenP2D= 32939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.67D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 209 209 209 209 209 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -712.829590287357 -712.914869476796 -0.085279189439 -713.161381516195 -0.246512039399 -713.167900000202 -0.006518484007 -713.172213282958 -0.004313282756 -713.172512652728 -0.000299369770 -713.172547997502 -0.000035344774 -713.172553009125 -0.000005011623 -713.172610638009 -0.000057628883 -713.172611081929 -0.000000443920 -713.172611037109 0.000000044819 -713.172611243446 -0.000000206337 -713.172611254538 -0.000000011092 -713.172611254776 -0.000000000238 -713.172611254836 -0.000000000060 -713.172611254806 0.000000000030 -713.172611255 16 7.099774149732e+02 -4.268583291372e+03 1.540771649226e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 402653184 MDV= 147602852 LenX= 147602852 LenY= 147557467 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.74495001e-01 5.36289137e-01 -2.14542609e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000413779 -0.020034550 0.010833389 0.004324452 0.006971728 0.006705499 -0.001780781 0.001012280 -0.006388884 -0.002134865 0.000223120 0.004642420 -0.003865938 0.004689031 -0.007638583 0.000937807 -0.000280582 0.002063118 -0.006269592 -0.004121478 0.001589752 -0.000142627 -0.001324091 0.007805718 -0.003452322 -0.001532619 -0.006197963 -0.001759166 0.008805651 0.001134339 -0.010077042 0.000910983 0.001035194 -0.002189605 0.000280880 0.010721730 -0.001415884 0.000224319 -0.004766355 -0.009985971 0.001482070 -0.002674024 0.004122988 -0.000498775 0.009167482 0.005819481 -0.001471605 -0.009004620 0.010837232 -0.001532462 0.001062526 0.003857747 0.002016209 -0.000681256 0.001979434 0.000440797 -0.000040016 0.001097687 -0.000032299 0.000374179 -0.005515820 0.000226482 -0.001261956 -0.002287770 0.007391366 -0.002363493 0.000480500 -0.003646255 0.000922876 -0.007197267 0.001778325 -0.003818790 -0.003260509 -0.002167209 0.000350567 0.001553986 0.000240515 -0.000965665 0.000518886 0.000061528 0.000240777 -0.004099526 -0.000614349 0.002235740 -0.002423511 -0.002780105 -0.003695578 0.011994150 0.002156282 -0.002130791 0.004479428 -0.000235544 -0.000546111 -0.002253725 0.000709731 -0.005060787 0.000211959 0.001794603 -0.001332425 0.007136208 -0.000723975 0.000670872 0.001234599 0.001401308 -0.003599423 0.002137174 -0.000452669 0.004160118 0.002650125 -0.000580493 -0.003968454 0.005151855 -0.000788148 0.000418879 0.020034550 0.004570064 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -713.183004433560 -713.183024787325 -0.000020353765 -713.183024286938 0.000000500388 -713.183024962330 -0.000000675393 -713.183024969969 -0.000000007639 -713.183024973482 -0.000000003513 -713.183024973662 -0.000000000180 -713.183024973714 -0.000000000051 -713.183024974 8 7.094059101821e+02 -4.242932286051e+03 1.528270988095e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 402653184 MDV= 147602852 LenX= 147602852 LenY= 147557467 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|37 H 1S|2S|38 H 1S|2S 1.13234 0.85943 0.94360 0.92134 1.03887 1.09776 1.30372 0.25233 0.38417 0.49929 1.15938 0.83092 0.82824 0.81022 1.21715 0.89514 0.92000 0.47377 0.06396 0.14848 1.17435 0.81402 0.72541 0.58685 0.84207 0.89946 0.87099 0.05403 0.11566 0.05681 1.17436 0.81406 0.72192 0.58874 0.84804 0.85467 0.89933 0.04619 0.02685 0.14191 1.17445 0.81376 0.72216 0.61677 0.85816 0.81797 0.85281 -0.03825 -0.05206 0.00855 1.17430 0.81416 0.72247 0.65428 0.91972 0.87717 0.86133 0.22784 0.12616 0.11081 1.17451 0.81391 0.73730 0.61976 0.88326 0.74071 0.89460 0.12988 0.06067 0.16750 1.17427 0.81408 0.71901 0.68344 0.87591 0.92012 0.86950 0.11700 0.22055 0.16213 1.17432 0.81419 0.72394 0.63420 0.90299 0.85301 0.89126 0.20553 0.08274 0.17101 1.17433 0.81418 0.72435 0.63769 0.90393 0.89882 0.84303 0.17765 0.17813 0.07741 1.17444 0.81383 0.74874 0.45720 0.90738 0.76532 0.89261 -0.12919 0.21808 -0.20525 1.17438 0.81399 0.75061 0.56898 0.92105 0.78182 0.91372 0.02552 0.24643 0.20315 1.17436 0.81401 0.74668 0.54910 0.92176 0.79009 0.90974 0.03438 0.26631 0.19411 1.17426 0.81440 0.73101 0.70481 0.92857 0.81528 0.93829 0.22262 0.11111 0.22286 1.17442 0.81408 0.75393 0.54158 0.91995 0.77204 0.91081 0.03477 0.21695 0.10748 1.17441 0.81411 0.75349 0.54220 0.91811 0.77611 0.90987 0.03635 0.22961 0.10345 1.17441 0.81415 0.75463 0.54082 0.93663 0.77686 0.89090 0.13996 0.21172 -0.00003 0.51721 0.25075 0.51927 0.27431 0.51276 0.24142 0.51558 0.27890 0.51972 0.29928 0.51692 0.26932 0.51368 0.27845 0.51671 0.27326 0.51360 0.27060 0.51500 0.26944 0.51702 0.27460 0.50719 0.23806 0.48339 0.16383 0.51890 0.22599 0.51716 0.22943 0.51255 0.26891 0.51043 0.26682 0.51467 0.26012 0.51608 0.25816 0.51612 0.25599 0.51567 0.25321 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.432863 -0.347262 -0.139657 -0.116065 0.225684 -0.488245 -0.222083 -0.556019 -0.453199 -0.429513 0.356858 -0.399639 -0.400544 -0.663209 -0.246008 -0.257698 -0.240047 0.232043 0.206418 0.245818 0.205520 0.181002 0.213759 0.207862 0.210031 0.215799 0.215556 0.208378 0.254759 0.352776 0.255106 0.253407 0.218534 0.222749 0.225217 0.225766 0.227886 0.231124 0.00000 7.79193861e-01 7.44620869e-01 -1.79967697e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9805 1.8926 -0.4574 2.7774 -97.5506 -109.1466 -96.5409 -1.9043 -1.1432 2.2641 3.5288 -8.0672 4.5384 -1.9043 -1.1432 2.2641 53.4134 18.5442 -3.2632 9.4565 -17.0313 6.3607 17.7244 0.5727 -2.0701 5.1851 -3356.0203 -1039.2087 -682.1633 5.3327 -4.8612 1.6719 -31.7266 -11.4593 -9.1621 -806.4055 -695.7612 -280.7216 33.6088 -13.2812 8.0161 0 -713.183025 9.114E-9 2.238E-5 2.6235476,-5.9977739,3.3742263,-1.4158027,-0.849956,1.6832747 C01 [X(C15H21N1O1)] 0.7791939 0.7446209 -0.1799677 @ -0.000031278 -0.000016365 0.000033900 0.000006682 0.000009879 -0.000017893 0.000060253 0.000026602 0.000009870 -0.000017372 0.000050510 0.000003686 0.000076794 0.000010951 0.000007304 0.000031482 -0.000037139 0.000005084 -0.000026378 -0.000024570 -0.000052996 0.000024908 -0.000037436 -0.000010460 0.000006545 0.000009514 -0.000002152 -0.000008264 0.000016969 0.000033694 -0.000079378 -0.000005763 0.000092228 -0.000036575 0.000004975 -0.000016736 0.000023874 -0.000009504 -0.000049280 -0.000017164 0.000022867 0.000005422 0.000027903 -0.000008092 -0.000004718 -0.000002956 -0.000017826 -0.000034642 -0.000002790 0.000000443 0.000000242 -0.000006467 0.000009667 0.000002369 0.000010053 -0.000003213 0.000002845 -0.000003115 -0.000001672 -0.000001682 -0.000018670 -0.000019972 -0.000000059 -0.000008763 0.000013137 -0.000014484 0.000018451 -0.000012190 0.000009875 0.000007695 -0.000006382 0.000010757 -0.000013910 0.000007938 -0.000001258 -0.000008039 0.000004705 0.000003642 0.000001317 -0.000011615 0.000007875 0.000003728 -0.000014229 0.000015571 -0.000020932 0.000032783 0.000018356 -0.000004782 0.000001185 -0.000008489 0.000008078 -0.000015750 0.000000393 -0.000022465 0.000012270 -0.000013398 0.000010151 0.000011797 0.000012162 -0.000002612 -0.000004692 -0.000003428 0.000003296 0.000006517 -0.000006261 0.000009593 -0.000008983 -0.000006058 -0.000003774 0.000007640 -0.000019633 0.000004880 -0.000004954 -0.000011648 210.1665999999999 AuxInfo=1/0/N:14,17,15,16,12,13,10,9,6,8,4,3,11,7,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,13.3/rA:38ONCCCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s4;s1s3s5;s4s5;s3;s4s9;s5;s11;s11;s2;s12;s13;s15s16;s3;s4;s6;s6;s7;s8;s8;s9;s9;s10;s10;s2;s1;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000290063 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:14,17,15,16,12,13,10,9,6,8,4,3,11,7,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,13.3/rA:38ONCCCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s4;s1s3s5;s4s5;s3;s4s9;s5;s11;s11;s2;s12;s13;s15s16;s3;s4;s6;s6;s7;s8;s8;s9;s9;s10;s10;s2;s1;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23394.inp" -scrdir="/scratch/" chk=000290063-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 000290063 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000572 0.000116 0.063210 0.015579 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.139030e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1292.0723397133 212 492 212 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:14,17,15,16,12,13,10,9,6,8,4,3,11,7,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,13.3/rA:38ONCCCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s4;s1s3s5;s4s5;s3;s4s9;s5;s11;s11;s2;s12;s13;s15s16;s3;s4;s6;s6;s7;s8;s8;s9;s9;s10;s10;s2;s1;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.752691 0.000000 2.394816 3.257531 0.000000 3.691066 3.281465 2.371611 0.000000 2.531416 1.502513 2.640500 2.627681 0.000000 2.898587 3.976578 1.547984 1.549638 3.056914 0.000000 1.472057 2.467140 1.548525 2.922060 1.584915 2.524676 0.000000 3.258045 2.518874 2.914726 1.553567 1.558796 2.512508 2.577055 0.000000 3.823314 3.068696 1.557719 2.481265 3.142354 2.420300 2.597333 3.298686 0.000000 4.453568 3.080654 2.479349 1.560922 3.132298 2.423044 3.286032 2.616983 1.568747 0.000000 2.836319 2.483412 3.956012 3.969418 1.561840 4.296376 2.573012 2.584183 4.662715 4.667652 0.000000 3.860075 3.500910 5.039854 4.484752 2.621732 5.014513 3.814920 2.951270 5.729205 5.413127 1.418791 0.000000 3.089174 3.115157 4.550563 5.143151 2.578038 5.225693 3.008055 3.903199 5.307585 5.651512 1.425895 2.430776 0.000000 5.031193 1.477959 4.609516 4.017486 2.557883 5.068061 3.866718 3.087007 4.234302 3.809347 3.057509 3.578161 3.777112 0.000000 4.803721 4.661099 6.306760 5.891667 3.919633 6.339384 4.967978 4.363812 7.058093 6.814426 2.469818 1.414841 2.810638 4.592327 0.000000 4.200722 4.382404 5.917978 6.406063 3.890901 6.503096 4.374150 5.057281 6.717939 7.005192 2.476157 2.818246 1.411372 4.757045 2.437216 0.000000 4.951501 5.031463 6.685955 6.729796 4.425897 6.990559 5.202448 5.250782 7.491008 7.514466 2.867707 2.453722 2.449099 5.110826 1.411778 1.414821 0.000000 2.551253 4.157149 1.104847 3.383766 3.555942 2.222855 2.145583 3.960497 2.225785 3.424308 4.693682 5.842177 5.049880 5.576562 7.016445 6.364674 7.248074 0.000000 4.577173 4.198598 3.381850 1.106709 3.551277 2.223482 3.978229 2.167699 3.416917 2.219448 4.731682 4.972761 6.011300 4.679138 6.348382 7.190497 7.342056 4.309647 0.000000 2.513038 4.467590 2.219448 2.236162 3.248306 1.102873 2.714474 2.704336 3.422549 3.431803 4.147212 4.714445 5.059706 5.536192 5.935458 6.207325 6.593017 2.668449 2.700037 0.000000 3.813786 4.893030 2.193036 2.205244 4.120485 1.106836 3.488795 3.487907 2.720013 2.729876 5.401315 6.098331 6.303601 5.957050 7.425218 7.589607 8.090743 2.525141 2.534035 1.796780 0.000000 2.120010 2.498534 2.177659 3.847859 2.196257 3.488702 1.116338 3.491611 2.863482 3.852187 2.948407 4.339383 2.907791 3.944053 5.342021 4.256854 5.318254 2.462753 4.941401 3.768601 4.337399 0.000000 4.284748 2.662390 3.886772 2.196455 2.194235 3.484608 3.520929 1.106667 3.950965 2.965186 2.950455 2.977657 4.317988 2.652613 4.329422 5.344533 5.356487 4.968680 2.464251 3.735792 4.350994 4.292465 0.000000 3.133196 3.436882 3.396689 2.152437 2.173189 2.700315 2.971826 1.107118 4.128630 3.531997 2.657452 2.685443 3.995304 3.971224 4.005794 4.979137 4.991106 4.304765 2.466306 2.435975 3.668469 3.993724 1.775208 0.000000 4.553726 4.141347 2.187445 3.222056 4.225210 2.900353 3.493404 4.287629 1.106436 2.219448 5.728574 6.801228 6.313821 5.268994 8.129961 7.723450 8.541301 2.410028 3.984177 3.929189 2.776501 3.675265 4.941339 5.044663 0.000000 4.106007 2.611621 2.225838 3.254157 3.141049 3.369815 2.715187 3.691218 1.102554 2.219554 4.563416 5.737358 5.010021 3.772904 6.988559 6.403643 7.282499 2.785766 4.237176 4.275113 3.798982 2.579290 4.207836 4.622513 1.788371 0.000000 4.965481 2.625958 3.247178 2.224400 3.116683 3.368013 3.665602 2.736037 2.221183 1.102357 4.561310 5.243482 5.539921 3.006529 6.603262 6.843285 7.309016 4.237552 2.782350 4.279933 3.807489 4.077802 2.713947 3.794294 2.967695 2.367920 0.000000 5.351513 4.152692 3.225602 2.196262 4.216430 2.912772 4.280447 3.515432 2.217395 1.106698 5.737608 6.404220 6.749590 4.753288 7.815105 8.100238 8.575346 4.002458 2.402797 3.951043 2.800857 4.847350 3.767468 4.317570 2.356629 2.957720 1.787984 0.000000 3.819190 1.030051 3.538656 4.122199 2.086938 4.555951 2.580485 3.408833 3.410038 3.814526 2.724982 3.926344 2.850110 2.080630 4.899150 4.090634 4.977463 4.235124 5.111972 5.012513 5.456302 2.158917 3.656203 4.224849 4.399668 2.709569 3.422749 4.870637 0.000000 0.992774 3.848513 3.273157 4.313452 2.628974 3.751378 2.022321 3.539061 4.583746 5.120915 2.353678 3.314340 2.355604 4.987969 4.048178 3.300058 4.049024 3.491380 5.165607 3.291670 4.728429 2.438698 4.438233 3.312950 5.402037 4.715472 5.478107 6.089495 3.825828 0.000000 4.272879 3.743839 5.117813 4.058008 2.843149 4.794435 4.152280 2.563771 5.711853 5.115946 2.181637 1.094083 3.431070 3.662602 2.165324 3.912097 3.434436 6.017441 4.326858 4.510856 5.814131 4.857372 2.369001 2.180513 6.759351 5.861892 4.951979 6.003926 4.401631 3.924493 0.000000 2.956274 3.059946 4.218507 5.271731 2.766559 5.184957 2.719579 4.270154 4.922968 5.551256 2.190540 3.433252 1.098458 3.988567 3.908744 2.164056 3.434490 4.559638 6.254623 5.143649 6.196010 2.239051 4.802587 4.521384 5.846741 4.503382 5.488966 6.640018 2.496671 2.397726 4.351716 0.000000 5.822084 2.106065 5.232544 4.854208 3.468595 5.868477 4.563929 4.108376 4.625647 4.338661 3.964385 4.563327 4.417337 1.104514 5.444810 5.331801 5.794966 6.125020 5.535447 6.437218 6.685682 4.413016 3.688623 5.043055 5.565274 3.950866 3.421171 5.200733 2.317550 5.789931 4.725312 4.451433 0.000000 5.215411 2.188875 5.270779 4.637456 2.844406 5.645513 4.285720 3.412098 5.145171 4.719981 2.742389 2.944614 3.402172 1.114246 3.730824 4.112285 4.258853 6.216802 5.232175 5.926396 6.619660 4.388598 2.902338 4.056406 6.218816 4.729844 3.997751 5.687574 2.616975 4.967470 3.137045 3.863792 1.796867 0.000000 5.451606 2.133396 4.757917 3.629978 2.933841 4.925562 4.292938 2.877441 4.247276 3.427229 3.635816 3.916084 4.613058 1.104584 5.033940 5.600971 5.786491 5.809537 4.075512 5.452607 5.720278 4.583012 2.156208 3.797059 5.229261 3.988591 2.526337 4.225932 2.976111 5.521404 3.679831 4.903804 1.776243 1.793924 0.000000 5.712293 5.533274 7.171589 6.489752 4.794763 7.030056 5.917853 4.973196 7.902002 7.499940 3.455759 2.175984 3.906770 5.285217 1.096189 3.433360 2.177062 7.919612 6.789389 6.574122 8.083143 6.373241 4.792608 4.505838 8.972169 7.891891 7.265426 8.441865 5.866099 4.990698 2.482587 5.004857 6.145609 4.362682 5.575447 0.000000 4.786728 5.112241 6.551916 7.305433 4.752047 7.288884 5.010912 6.030282 7.353317 7.806192 3.463118 3.914244 2.174825 5.541309 3.433786 1.096050 2.181343 6.865249 8.148127 7.003786 8.347856 4.694151 6.361759 5.988905 8.305892 6.950818 7.651348 8.907221 4.633400 3.882517 5.008130 2.481776 5.969724 4.939270 6.470007 4.344284 0.000000 5.927821 6.081619 7.754749 7.804168 5.521113 8.050490 6.262187 6.315643 8.578598 8.605756 3.963214 3.448029 3.443720 6.073646 2.182057 2.184158 1.095512 8.277739 8.382906 7.604038 9.145716 6.333602 6.377047 6.004714 9.624532 8.348292 8.380497 9.664068 5.980231 4.987134 4.337807 4.338099 6.691584 5.153050 6.751523 2.514285 2.518813 0.000000 C15H21NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:14,17,15,16,12,13,10,9,6,8,4,3,11,7,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,13.3/rA:38ONCCCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s4;s1s3s5;s4s5;s3;s4s9;s5;s11;s11;s2;s12;s13;s15s16;s3;s4;s6;s6;s7;s8;s8;s9;s9;s10;s10;s2;s1;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9338845 0.3408639 0.3147026 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 52423 LenC2= 9848 LenP2D= 32939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.67D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 209 209 209 209 209 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -712.854882476215 -712.975611178290 -0.120728702075 -713.170956024420 -0.195344846130 -713.178036006270 -0.007079981850 -713.182809266765 -0.004773260495 -713.183178671141 -0.000369404376 -713.183217843451 -0.000039172309 -713.183224273595 -0.000006430145 -713.183133959074 0.000090314521 -713.183134518916 -0.000000559842 -713.183134429501 0.000000089415 -713.183134731236 -0.000000301735 -713.183134742041 -0.000000010804 -713.183134742572 -0.000000000531 -713.183134742679 -0.000000000107 -713.183134742651 0.000000000028 -713.183134742659 -0.000000000007 -713.183134743 17 7.094054121044e+02 -4.242931965753e+03 1.528271079193e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882381. IVT= 156358 IEndB= 156358 NGot= 402653184 MDV= 147602496 LenX= 147602496 LenY= 147557111 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259737080. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 9.39D-15 1.00D-09 XBig12= 2.89D+02 6.69D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 9.39D-15 1.00D-09 XBig12= 5.22D+01 1.43D+00. 114 vectors produced by pass 2 Test12= 9.39D-15 1.00D-09 XBig12= 1.76D-01 6.15D-02. 114 vectors produced by pass 3 Test12= 9.39D-15 1.00D-09 XBig12= 3.65D-05 9.14D-04. 57 vectors produced by pass 4 Test12= 9.39D-15 1.00D-09 XBig12= 7.59D-09 7.80D-06. 3 vectors produced by pass 5 Test12= 9.39D-15 1.00D-09 XBig12= 6.69D-13 4.93D-08. 1 vectors produced by pass 6 Test12= 9.39D-15 1.00D-09 XBig12= 7.24D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 517 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.253 -5.882 134.036 4.452 9.568 144.993 334.780 -14.214 230.051 13.481 32.589 285.232 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3105.500S 2018-04-12T19:35:36.000+02:00 -18.74473 -13.98426 -9.94341 -9.94287 -9.91809 -9.91386 -9.91236 -9.91222 -9.91146 -9.91033 -9.90804 -9.88725 -9.88602 -9.88587 -9.87222 -9.87093 -9.86972 -0.91617 -0.82833 -0.77857 -0.75667 -0.69956 -0.68147 -0.66493 -0.65716 -0.62142 -0.59637 -0.56635 -0.55870 -0.54472 -0.51586 -0.48558 -0.47202 -0.46381 -0.44396 -0.43429 -0.42585 -0.40649 -0.40266 -0.39429 -0.38969 -0.37922 -0.37467 -0.36628 -0.35178 -0.34515 -0.33971 -0.32849 -0.32477 -0.32092 -0.30838 -0.30231 -0.28494 -0.27602 -0.27413 -0.26454 -0.25913 -0.25529 -0.24822 -0.23349 -0.22900 -0.20735 -0.16924 -0.04869 -0.04401 0.05609 0.06991 0.07954 0.08376 0.09355 0.10324 0.11247 0.11436 0.11767 0.12474 0.12682 0.13112 0.13205 0.13667 0.14334 0.15174 0.15555 0.16278 0.16538 0.17421 0.18269 0.18672 0.18846 0.19438 0.19869 0.20818 0.21042 0.21522 0.22040 0.22823 0.23887 0.24116 0.25357 0.25993 0.26408 0.26854 0.27175 0.28421 0.28907 0.30227 0.31011 0.31516 0.31629 0.32574 0.33423 0.34601 0.34833 0.35846 0.36033 0.36319 0.37110 0.37910 0.38492 0.39227 0.40744 0.41439 0.41872 0.42437 0.44109 0.44419 0.45662 0.46037 0.46337 0.47747 0.48213 0.48325 0.49503 0.49620 0.49992 0.51864 0.52518 0.54284 0.54720 0.56920 0.58868 0.59487 0.60646 0.60928 0.62548 0.63880 0.65052 0.65784 0.66779 0.67748 0.72130 0.74647 0.76025 0.81512 0.82601 0.84474 0.87836 0.90039 0.90762 0.91971 0.93601 0.95359 0.95545 0.96508 0.99479 1.00528 1.00845 1.03095 1.04664 1.05818 1.06802 1.07983 1.09563 1.10325 1.11252 1.13568 1.14074 1.16710 1.17303 1.18921 1.20539 1.21154 1.23603 1.23628 1.26552 1.30060 1.31066 1.32522 1.37276 1.40362 1.41810 1.46666 1.51364 1.53791 1.60051 1.81095 22.33323 22.50868 22.55091 22.55799 22.57359 22.60915 22.62642 22.64966 22.68143 22.68285 22.70283 22.70764 22.71610 22.74505 22.77814 31.55033 41.57307 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.432912 -0.347351 -0.139851 -0.116025 0.226115 -0.488589 -0.221973 -0.556439 -0.452999 -0.429400 0.356620 -0.399573 -0.400504 -0.663133 -0.246017 -0.257771 -0.240017 0.232062 0.206461 0.245986 0.205627 0.180951 0.213818 0.207971 0.210018 0.215764 0.215529 0.208384 0.254764 0.352774 0.255083 0.253401 0.218533 0.222728 0.225199 0.225758 0.227905 0.231103 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N C C C C C C C C C C C C C C C -0.080138 -0.092588 0.092211 0.090437 0.226115 -0.036976 -0.041022 -0.134650 -0.027217 -0.005487 0.356620 -0.144490 -0.147102 0.003328 -0.020259 -0.029866 -0.008914 0.00000 7.67655569e-01 7.33511701e-01 -2.57470130e-01 2.08253012e+02 -5.88223810e+00 1.34036342e+02 4.45243868e+00 9.56818111e+00 1.44992610e+02 -11.4357 0.0006 0.0007 0.0009 11.5622 15.0967 58.4618 79.9368 84.5507 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 58.4237 79.8921 84.5441 119.2926 139.2746 171.7452 192.9789 222.6456 238.5038 256.5215 296.7648 308.9251 337.8835 372.1194 379.5588 395.5385 409.0451 422.7832 451.8256 463.2870 528.2144 563.1816 616.3982 623.2666 656.0997 687.6076 715.6535 722.5024 758.4065 772.4784 805.8376 835.6324 854.4250 862.9349 879.7377 889.4518 916.5521 933.0293 944.0670 975.1581 985.8246 988.6991 995.5979 998.9623 1001.5292 1012.8722 1029.2857 1046.0527 1053.0574 1071.9015 1085.1223 1093.2721 1116.9264 1125.0847 1142.0687 1156.6847 1163.5159 1173.5348 1181.6737 1193.9597 1197.5282 1213.4224 1219.9281 1246.2718 1275.1059 1281.7475 1296.0581 1311.6368 1313.4744 1318.2577 1322.4183 1351.8748 1353.8193 1369.5328 1375.1893 1430.5704 1432.6738 1446.8973 1451.8903 1459.0534 1462.0997 1471.5564 1478.7277 1485.6975 1498.1351 1585.0034 1605.0359 2893.7692 2909.8343 2983.5579 2988.7208 2996.2626 3003.1371 3018.5510 3024.3901 3037.7887 3040.1492 3066.4303 3074.5688 3079.6903 3085.4529 3104.4077 3125.1832 3137.3156 3154.0093 3165.5128 3422.8010 3515.6290 3.6500 3.2811 2.6821 3.6903 2.4993 1.7877 3.2946 2.7882 2.2721 3.3901 2.7532 3.1628 3.4118 1.3396 1.6690 3.5885 2.6990 3.1202 2.3154 3.1598 3.2171 3.1093 6.2154 4.5994 1.8069 4.5051 1.6844 4.3557 1.3900 1.9516 3.3882 2.4636 2.3560 1.2728 2.8458 2.6189 1.9640 1.7862 2.4545 1.9742 1.3999 5.4606 1.9672 1.4214 2.6810 2.4500 2.2975 1.8029 1.8470 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