Gaussian 09 GINC-KIMIK2026 CBGUSER 000259658 EM64L-G09RevD.01 20-Feb-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 254.17609999999985 0 1 AuxInfo=1/0/N:18,20,16,15,19,8,6,13,14,10,11,5,9,12,7,17,4,1,3,2/E:(8,9)(10,11)/CRV:1.3,4.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:41O1OO1NCCC3CC3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s1s4;s7;s7;;s10s12;s11s12;s8;s9;s2s3s12;s15;s2;s19;s5;s5;s6;s6;s8;s8;s10;s11;s13;s14;s15;s16;s16;s16;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1329.inp" -scrdir="/scratch/" chk=000259658.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259658 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 16 16 16 14 12 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 15.9949146 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 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 0 0 2 0 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 12 13 14 15 15 16 16 16 18 18 19 19 19 20 20 20 9 17 19 17 5 7 9 6 21 22 8 23 24 10 11 15 25 26 16 13 27 14 28 13 14 17 29 30 18 31 32 33 34 35 36 20 37 38 39 40 41 1.2155 1.3796 1.4627 1.2124 1.4934 1.439 1.4254 1.5366 1.1111 1.1178 1.5337 1.1071 1.1103 1.4099 1.414 1.5018 1.1097 1.1109 1.502 1.3917 1.0955 1.3901 1.0907 1.4041 1.4053 1.4759 1.0949 1.0947 1.3312 1.0918 1.1046 1.0984 1.0982 1.0808 1.0801 1.5146 1.1051 1.1048 1.0976 1.1008 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 5 5 7 4 4 4 6 6 21 5 5 5 8 8 23 4 4 10 6 6 6 15 15 25 1 1 4 7 7 13 7 7 14 13 13 14 10 10 12 11 11 12 8 8 18 9 9 9 32 32 33 2 2 3 15 15 35 2 2 2 20 20 37 19 19 19 39 39 40 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 7 9 9 6 21 22 21 22 22 8 23 24 23 24 24 10 11 11 15 25 26 25 26 26 4 16 16 13 27 27 14 28 28 14 17 17 12 29 29 12 30 30 18 31 31 32 33 34 33 34 34 3 12 12 35 36 36 20 37 38 37 38 38 39 40 41 40 41 41 117.7056 117.2457 120.2319 122.3292 110.8958 109.9764 109.3714 111.1485 110.1555 105.1304 110.9684 110.4418 109.8144 110.3851 109.8389 105.2397 121.2843 119.3653 119.3499 111.3355 109.9566 110.4152 110.7885 108.6729 105.5073 120.6349 121.8688 117.4877 120.0744 120.6401 119.274 120.193 120.4236 119.3805 119.6147 121.9863 118.3985 120.469 120.1007 119.4301 120.2978 120.3608 119.3412 123.542 114.9158 121.5376 109.2817 112.6252 112.7033 106.7129 106.9467 108.2477 121.3093 110.6459 128.0408 123.1294 124.1052 112.7653 109.7762 100.7492 108.6144 113.3264 112.633 111.0094 111.5328 111.0324 111.5503 107.0699 107.9069 107.5352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 17 17 17 7 7 7 9 9 9 5 5 9 9 5 5 7 7 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 4 4 11 11 4 4 10 10 6 6 25 25 26 26 1 1 1 4 4 4 7 7 27 27 7 7 28 28 14 14 17 17 13 13 17 17 13 13 14 14 8 8 31 31 2 2 2 37 37 37 38 38 38 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 19 19 19 19 19 19 19 19 19 17 17 19 19 19 5 5 5 5 5 5 7 7 7 7 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 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 3 12 20 37 38 6 21 22 6 21 22 10 11 10 11 1 16 1 16 8 23 24 8 23 24 8 23 24 15 25 26 15 25 26 15 25 26 13 27 13 27 14 28 14 28 18 31 18 31 18 31 32 33 34 32 33 34 12 29 12 29 12 30 12 30 10 29 10 29 11 30 11 30 2 3 2 3 35 36 35 36 39 40 41 39 40 41 39 40 41 2.2911 -178.385 78.4018 -161.8255 -45.1453 83.8716 -152.7828 -37.8094 -91.1939 32.1517 147.1251 -152.351 27.3685 22.6032 -157.6773 178.6351 -2.4131 3.8276 -177.2206 177.6317 54.8839 -60.7407 54.9631 -67.7847 176.5907 -61.1479 176.1043 60.4798 179.1566 55.981 -60.0371 -58.0629 178.7616 62.7435 57.5433 -65.6323 178.3496 179.766 -1.4778 0.0465 178.8026 -179.7149 0.8991 0.0102 -179.3759 -136.6305 44.1428 -13.9317 166.8416 101.5465 -77.6802 -1.23 117.1861 -119.9876 179.832 -61.752 61.0744 -0.2643 179.8614 -179.0375 1.0882 0.1504 -179.7156 179.5428 -0.3232 0.4229 -179.7019 -179.8551 0.02 -0.3652 179.5022 179.9028 -0.2298 2.2673 -178.4662 -178.0075 1.259 -179.0234 1.1198 0.1537 -179.7031 50.3387 -68.9889 171.0831 -61.4316 179.2407 59.3127 171.4978 52.1702 -67.7578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 246 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 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66913 LenC2= 10944 LenP2D= 34143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.24D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00194 0.00227 0.00306 0.00466 0.00687 0.00781 0.00918 0.01083 0.01193 0.01675 0.01741 0.01797 0.01948 0.01971 0.02007 0.02065 0.02082 0.02109 0.02129 0.02150 0.02351 0.02984 0.03005 0.03552 0.04123 0.04337 0.04562 0.04806 0.05102 0.05409 0.05511 0.05632 0.05714 0.05850 0.06207 0.07065 0.07623 0.08173 0.09305 0.09450 0.11631 0.12113 0.12747 0.12950 0.13795 0.14622 0.15333 0.15907 0.15982 0.16000 0.16002 0.16004 0.16011 0.16018 0.16040 0.16074 0.16241 0.16631 0.21426 0.21931 0.21972 0.22013 0.22440 0.22572 0.23031 0.23497 0.24009 0.24728 0.24917 0.25051 0.25343 0.25854 0.27193 0.29055 0.29209 0.30835 0.31683 0.31781 0.32419 0.32482 0.32527 0.32569 0.32636 0.32966 0.33108 0.33158 0.33168 0.33245 0.33665 0.33800 0.33904 0.34044 0.34132 0.34211 0.34284 0.34315 0.34515 0.34621 0.35213 0.35355 0.35947 0.36963 0.37231 0.40139 0.40298 0.41614 0.44076 0.45539 0.45727 0.49038 0.49673 0.54240 0.60666 0.66774 0.83312 0.98871 RFO step: Lambda=-6.63660085D-09. 1 2 0.00103509 0.00000047 0.00000030 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 2.39225 2.64557 2.82258 2.37794 2.81323 2.73152 2.66928 2.92374 2.08334 2.08544 2.93288 2.09438 2.09011 2.68487 2.68548 2.86264 2.09291 2.10057 2.89157 2.65764 2.06179 2.65631 2.06854 2.68109 2.67940 2.81324 2.06577 2.06888 2.56339 2.08227 2.07832 2.08977 2.08659 2.07069 2.07360 2.89437 2.08236 2.08661 2.08565 2.08395 2.09010 2.02958 2.05263 2.12001 2.10760 1.96813 1.90912 1.90318 1.92227 1.90149 1.85619 1.94929 1.91308 1.91043 1.91456 1.91150 1.86297 2.11230 2.09240 2.07844 1.96031 1.91589 1.89642 1.91560 1.90854 1.86449 2.13290 2.10351 2.04643 2.09882 2.08829 2.09598 2.10324 2.09949 2.08003 2.07953 2.13953 2.06410 2.10495 2.09880 2.07942 2.10132 2.11069 2.07109 2.18675 2.01913 2.07728 1.86650 1.94562 1.97102 1.88921 1.90159 1.88796 2.14543 1.95500 2.18274 2.12311 2.12228 2.03779 1.93230 1.80831 1.89499 1.95613 1.94167 1.92533 1.93572 1.93289 1.91489 1.90130 1.88940 1.88848 0.03130 -3.11568 1.49785 -2.68517 -0.63844 1.43600 -2.70185 -0.67858 -1.62393 0.52142 2.54468 -2.33424 0.79665 0.72629 -2.42600 3.10180 -0.06763 0.04443 -3.12500 -3.10471 1.05293 -0.98485 1.04048 -1.08506 -3.12283 -0.98917 -3.11472 1.13070 -3.08654 1.06035 -0.97280 -0.96185 -3.09814 1.15189 1.07740 -1.05889 -3.09205 3.12310 -0.03347 -0.00788 3.11873 -3.11944 0.05363 0.01167 -3.09845 -2.11004 1.02343 0.02642 -3.12330 2.06639 -1.08333 -0.13811 1.92372 -2.22967 3.03082 -1.19054 0.93926 -0.00165 -3.13735 -3.12819 0.01929 -0.00592 -3.13364 3.10455 -0.02318 0.00746 -3.13996 -3.14121 -0.00544 -0.00367 3.12436 -3.13850 -0.01046 -0.00322 3.13285 3.13136 -0.01576 3.13555 -0.00369 0.00233 -3.13690 0.96838 -1.14482 3.05484 -1.04117 3.12881 1.04528 3.07721 0.96401 -1.11953 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00002 -0.00008 -0.00007 0.00003 0.00003 -0.00031 -0.00027 -0.00027 -0.00023 -0.00029 -0.00025 0.00002 0.00002 -0.00001 0.00011 0.00012 0.00009 -0.00001 0.00002 0.00000 0.00003 -0.00002 0.00000 -0.00003 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00002 0.00029 0.00021 0.00028 0.00020 0.00005 0.00005 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 2.39223 2.64559 2.82257 2.37793 2.81321 2.73149 2.66926 2.92374 2.08336 2.08547 2.93288 2.09438 2.09011 2.68485 2.68542 2.86264 2.09291 2.10058 2.89157 2.65763 2.06181 2.65633 2.06855 2.68111 2.67939 2.81321 2.06577 2.06887 2.56339 2.08227 2.07832 2.08976 2.08657 2.07068 2.07359 2.89437 2.08237 2.08661 2.08565 2.08395 2.09009 2.02959 2.05268 2.12009 2.10749 1.96815 1.90919 1.90313 1.92228 1.90140 1.85621 1.94926 1.91313 1.91042 1.91453 1.91153 1.86296 2.11223 2.09243 2.07848 1.96033 1.91591 1.89640 1.91561 1.90853 1.86448 2.13287 2.10356 2.04642 2.09882 2.08826 2.09600 2.10322 2.09948 2.08006 2.07955 2.13951 2.06410 2.10492 2.09882 2.07943 2.10132 2.11069 2.07110 2.18675 2.01913 2.07728 1.86653 1.94557 1.97103 1.88923 1.90159 1.88796 2.14542 1.95500 2.18275 2.12309 2.12227 2.03782 1.93227 1.80832 1.89499 1.95613 1.94168 1.92535 1.93573 1.93291 1.91486 1.90130 1.88940 1.88848 0.03126 -3.11579 1.49787 -2.68517 -0.63842 1.43658 -2.70118 -0.67787 -1.62349 0.52194 2.54524 -2.33345 0.79755 0.72724 -2.42495 3.10171 -0.06780 0.04419 -3.12533 -3.10472 1.05293 -0.98485 1.04035 -1.08518 -3.12296 -0.98930 -3.11482 1.13058 -3.08645 1.06040 -0.97274 -0.96173 -3.09806 1.15199 1.07750 -1.05883 -3.09197 3.12320 -0.03339 -0.00789 3.11872 -3.11951 0.05356 0.01169 -3.09842 -2.11034 1.02316 0.02615 -3.12353 2.06610 -1.08358 -0.13810 1.92374 -2.22968 3.03093 -1.19042 0.93935 -0.00166 -3.13732 -3.12820 0.01933 -0.00594 -3.13364 3.10452 -0.02318 0.00747 -3.13998 -3.14120 -0.00547 -0.00367 3.12434 -3.13849 -0.01048 -0.00293 3.13306 3.13164 -0.01555 3.13560 -0.00364 0.00234 -3.13690 0.96839 -1.14483 3.05483 -1.04116 3.12880 1.04527 3.07720 0.96398 -1.11955 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.003654 0.001035 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.785683e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 12 13 14 15 15 16 16 16 18 18 19 19 19 20 20 20 9 17 19 17 5 7 9 6 21 22 8 23 24 10 11 15 25 26 16 13 27 14 28 13 14 17 29 30 18 31 32 33 34 35 36 20 37 38 39 40 41 1.2659 1.4 1.4936 1.2584 1.4887 1.4455 1.4125 1.5472 1.1025 1.1036 1.552 1.1083 1.106 1.4208 1.4211 1.5148 1.1075 1.1116 1.5302 1.4064 1.0911 1.4057 1.0946 1.4188 1.4179 1.4887 1.0932 1.0948 1.3565 1.1019 1.0998 1.1059 1.1042 1.0958 1.0973 1.5316 1.1019 1.1042 1.1037 1.1028 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 5 5 7 4 4 4 6 6 21 5 5 5 8 8 23 4 4 10 6 6 6 15 15 25 1 1 4 7 7 13 7 7 14 13 13 14 10 10 12 11 11 12 8 8 18 9 9 9 32 32 33 2 2 3 15 15 35 2 2 2 20 20 37 19 19 19 39 39 40 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 7 9 9 6 21 22 21 22 22 8 23 24 23 24 24 10 11 11 15 25 26 25 26 26 4 16 16 13 27 27 14 28 28 14 17 17 12 29 29 12 30 30 18 31 31 32 33 34 33 34 34 3 12 12 35 36 36 20 37 38 37 38 38 39 40 41 40 41 41 116.2862 117.6072 121.4679 120.7568 112.7654 109.3843 109.0442 110.1378 108.9472 106.3516 111.686 109.6114 109.4593 109.6961 109.5211 106.7404 121.0258 119.8859 119.0856 112.3176 109.7722 108.6567 109.7559 109.3515 106.8274 122.2064 120.5223 117.252 120.2537 119.65 120.0908 120.507 120.2921 119.1767 119.1486 122.5861 118.2641 120.6046 120.2523 119.1423 120.3969 120.9338 118.6647 125.2915 115.6877 119.0192 106.9427 111.4761 112.931 108.2439 108.9529 108.1723 122.9244 112.0132 125.0616 121.645 121.5978 116.7571 110.7124 103.6088 108.5751 112.0778 111.2498 110.3135 110.9086 110.7465 109.715 108.9366 108.2548 108.2018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 17 17 17 7 7 7 9 9 9 5 5 9 9 5 5 7 7 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 4 4 11 11 4 4 10 10 6 6 25 25 26 26 1 1 1 4 4 4 7 7 27 27 7 7 28 28 14 14 17 17 13 13 17 17 13 13 14 14 8 8 31 31 2 2 2 37 37 37 38 38 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 19 19 19 19 19 19 19 19 17 17 19 19 19 5 5 5 5 5 5 7 7 7 7 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 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 3 12 20 37 38 6 21 22 6 21 22 10 11 10 11 1 16 1 16 8 23 24 8 23 24 8 23 24 15 25 26 15 25 26 15 25 26 13 27 13 27 14 28 14 28 18 31 18 31 18 31 32 33 34 32 33 34 12 29 12 29 12 30 12 30 10 29 10 29 11 30 11 30 2 3 2 3 35 36 35 36 39 40 41 39 40 41 39 40 1.7936 -178.5151 85.8207 -153.8492 -36.5801 82.2765 -154.8043 -38.88 -93.0441 29.875 145.7994 -133.7424 45.6447 41.6133 -138.9996 177.7199 -3.8747 2.5455 -179.0491 -177.887 60.3283 -56.4275 59.6154 -62.1694 -178.9251 -56.6753 -178.46 64.7842 -176.8458 60.7537 -55.7375 -55.1099 -177.5105 65.9983 61.7305 -60.6701 -177.1613 178.9405 -1.9178 -0.4514 178.6903 -178.7306 3.0727 0.6684 -177.5284 -120.8961 58.6383 1.5136 -178.952 118.3953 -62.0703 -7.9133 110.2208 -127.7506 173.6529 -68.2129 53.8157 -0.0944 -179.7567 -179.2322 1.1054 -0.3391 -179.5445 177.8776 -1.3278 0.4273 -179.9066 -179.9779 -0.3118 -0.2105 179.0128 -179.8228 -0.5996 -0.1845 179.4989 179.4137 -0.9029 179.6539 -0.2112 0.1337 -179.7314 55.4844 -65.5932 175.0292 -59.6549 179.2675 59.8899 176.311 55.2334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 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4.514111 4.464129 2.810874 4.355780 6.173134 3.610144 8.202988 9.234247 3.096006 2.533861 1.777021 0.000000 6.433619 8.676582 8.112074 4.188176 2.816187 2.190496 4.706504 1.107519 5.279229 5.745868 4.673988 6.554066 6.579123 5.666658 2.157671 5.360998 7.748349 2.673834 9.973139 10.961213 3.170868 2.563873 3.104662 2.526130 0.000000 6.083282 9.691487 9.367228 4.164951 2.760112 2.179015 5.153807 1.111576 4.841773 6.180687 5.486438 7.517447 7.279793 6.699828 2.155528 4.426491 8.856885 3.246915 11.081530 11.997280 2.546598 3.047827 2.550985 3.094275 1.781847 0.000000 2.416868 4.824789 5.850201 2.721327 3.988269 4.237260 2.177772 5.773992 2.790825 1.091052 3.438806 3.441948 2.169531 3.916493 6.481122 4.168127 4.716780 7.367029 6.286491 6.959604 4.747367 4.529801 4.140220 3.840082 6.143283 6.322836 0.000000 4.554583 5.814754 4.945061 2.711654 2.804222 3.879674 2.187918 4.664245 3.948457 3.446173 1.094625 3.435601 3.914416 2.162012 5.964204 4.959282 4.656460 6.592674 7.106037 7.657349 3.510133 2.052889 4.735393 3.760824 4.257102 5.081654 4.350138 0.000000 4.608059 2.418008 4.025618 4.664754 5.791663 6.000261 3.443861 7.388450 5.090512 2.173000 3.913421 2.172201 1.093158 3.433423 8.002758 6.567405 2.769140 8.575486 3.823192 4.585019 6.725135 5.943070 6.176485 5.264071 7.477506 8.137794 2.504192 5.007467 0.000000 6.008622 4.044445 2.552664 4.659677 5.051805 5.749705 3.451915 6.556027 5.804835 3.920143 2.180969 2.167529 3.431736 1.094802 7.584602 7.094179 2.671124 7.914635 5.057206 5.589745 5.920051 4.367958 6.583776 5.200985 6.026153 7.215501 5.011047 2.502225 4.327836 0.000000 6.889088 9.877893 9.981764 5.300218 4.293874 2.868684 6.058507 2.226209 5.846239 6.606439 6.659488 8.087828 7.605235 7.648900 1.101892 5.556346 9.321636 2.122357 11.212769 12.338998 4.474450 4.810271 2.634235 3.216962 3.121556 2.585309 6.506050 6.623701 8.212008 8.297723 0.000000 2.498254 9.115953 9.626426 3.398088 3.968017 4.595362 4.609154 5.685841 2.128791 5.010895 5.766030 7.263565 6.378791 6.988064 6.600920 1.099798 8.710358 7.922905 10.588553 11.036523 3.544894 4.930296 4.021851 5.267538 6.415815 5.399238 4.491503 5.890256 6.926003 7.902003 6.304429 0.000000 3.109631 9.175301 9.243039 2.888326 2.994284 3.997550 4.251450 4.829494 2.191647 5.127458 5.070042 7.037734 6.467647 6.423614 6.019010 1.105857 8.509674 7.298363 10.648158 11.100197 2.241820 3.759054 3.794659 4.840289 5.370989 4.385302 4.973685 4.875853 7.242771 7.177763 5.970971 1.787170 0.000000 3.218434 8.999253 9.322739 2.810780 2.761286 3.040928 4.194535 3.970246 2.208427 4.825694 5.263084 6.992825 6.225928 6.570526 4.837521 1.104174 8.474589 6.173123 10.492661 11.149251 2.311714 3.819712 2.415677 3.880390 4.793574 3.673110 4.459392 5.277693 6.887420 7.439700 4.561486 1.793762 1.789904 0.000000 8.873923 10.417159 10.288003 7.019751 5.939700 4.528306 7.424465 3.547196 7.860822 7.934642 7.683096 8.839060 8.621640 8.387858 2.144863 7.809020 9.824713 1.095763 11.572962 12.852285 6.318741 6.075940 4.716232 4.432653 3.766575 4.166816 8.036839 7.613782 9.198015 8.823197 2.466109 8.639388 8.156804 6.895254 0.000000 8.423054 9.607170 9.113144 6.287239 5.089166 3.963292 6.567805 2.822792 7.357802 7.296421 6.521596 7.857448 7.900931 7.189619 2.145675 7.462624 8.813686 1.097302 10.746588 11.952873 5.538397 4.910467 4.573351 3.836459 2.486469 3.561533 7.634879 6.291442 8.628261 7.462796 3.111914 8.434236 7.641735 6.715276 1.867461 0.000000 8.519011 2.054212 3.749058 8.396851 9.320461 9.419475 7.014250 10.571398 9.004502 6.015140 6.866912 4.423735 4.640873 5.701909 11.010659 10.501310 3.281271 11.204155 1.101940 2.197481 10.338062 9.182319 9.766615 8.489686 10.408948 11.473707 6.472824 7.830662 3.976888 5.930137 11.369065 10.892689 11.100455 10.796513 11.700748 11.032110 0.000000 8.785891 2.121545 2.429806 8.270702 9.021307 9.217181 6.832938 10.212737 9.093897 6.151696 6.325238 4.015730 4.767327 4.990635 10.748858 10.587939 2.576646 10.840242 1.104188 2.188845 10.045932 8.673275 9.756522 8.296257 9.867293 11.115897 6.865844 7.136148 4.496037 4.899528 11.270711 11.126486 11.041727 10.885706 11.417877 10.499071 1.810610 0.000000 8.117420 2.720947 4.024439 8.425646 9.565621 10.043542 7.076708 11.321054 8.819043 6.158332 6.901067 4.631507 4.875384 5.787516 12.038345 10.340415 3.625202 12.445714 2.184164 1.103680 10.446905 9.424919 10.378889 9.301059 11.169729 12.064369 6.622019 7.805048 4.328010 5.983429 12.390365 10.612665 10.819190 10.880693 13.092022 12.277814 2.552665 3.106221 0.000000 8.453041 2.798196 2.879046 8.353476 9.324874 9.895450 6.950175 11.026175 8.965446 6.339187 6.418419 4.293561 5.040385 5.143384 11.831277 10.483243 3.046778 12.145409 2.181439 1.102781 10.211297 8.981158 10.409672 9.161422 10.706040 11.767836 7.050309 7.165762 4.844695 5.018956 12.331500 10.907293 10.817623 11.019584 12.861651 11.827212 3.109865 2.511196 1.795604 0.000000 9.651218 3.442958 4.146827 9.667246 10.660167 11.059874 8.253099 12.210529 10.232337 7.439780 7.862316 5.537574 6.068867 6.582145 12.862671 11.762468 4.203738 13.102905 2.170749 1.106032 11.598223 10.388840 11.500107 10.234032 11.938114 13.025205 8.014425 8.691995 5.596464 6.531712 13.306783 12.129393 12.205982 12.238992 13.715410 12.823433 2.537221 2.553690 1.790579 1.789252 0.000000 0.4843075 0.1362860 0.1154867 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= 229 229 229 229 229 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66913 LenC2= 10911 LenP2D= 33925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.00D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 228 228 228 228 228 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -901.072032453031 -901.008982934921 0.063049518109 -901.357159230304 -0.348176295383 -901.394355884839 -0.037196654534 -901.529239898709 -0.134884013870 -901.534369241427 -0.005129342719 -901.535108731556 -0.000739490129 -901.535372534799 -0.000263803243 -901.535393888640 -0.000021353841 -901.535333292054 0.000060596587 -901.535332406603 0.000000885450 -901.535333749126 -0.000001342523 -901.535333806849 -0.000000057723 -901.535333857203 -0.000000050354 -901.535333860267 -0.000000003063 -901.535333860306 -0.000000000039 -901.535333860350 -0.000000000045 -901.535333860333 0.000000000017 -901.535333860 18 8.979576188011e+02 -5.053859899954e+03 1.778393110351e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.45683186e+00 2.54933547e-01 3.76173539e-02 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 8 8 8 7 6 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 0.044603357 -0.048046102 -0.031733686 -0.006780328 -0.012425833 -0.015374575 0.017640130 0.044822869 0.051467583 -0.008129618 0.003282744 0.006084221 0.003334224 -0.005076392 0.004724706 0.003354513 0.000770319 0.000920353 -0.014251842 -0.006155734 0.001269844 -0.001717638 -0.001035238 0.004599169 -0.027654890 0.042740642 0.029322661 -0.000050116 -0.009190652 -0.013006655 -0.005198133 0.000742947 0.003170968 0.005560250 0.004090342 0.004180163 0.006618489 -0.002220086 -0.007039836 0.003053292 0.006958375 0.006986691 0.003591591 -0.016332172 0.002807457 -0.015398645 -0.008752537 -0.002571506 -0.018193707 -0.032383662 -0.036396393 -0.006284316 0.023593873 -0.002375675 0.000966633 0.002033668 -0.009618293 0.004773382 -0.002378739 0.009302424 0.003488379 0.002751195 -0.004007696 -0.006465547 -0.004455795 -0.008742902 -0.001597103 -0.001844180 0.000818499 -0.000929101 -0.001051158 0.002417651 -0.000530312 0.001056321 -0.001842224 0.000818006 -0.003255694 -0.000740064 0.000742459 0.004233098 0.004485462 0.002670931 0.001012708 0.001654727 -0.001018122 0.001115512 0.001171503 0.001209055 0.000178811 -0.000239315 -0.002173144 0.000515657 -0.006385814 0.004477374 0.002157048 0.000390393 -0.001646278 0.000712546 0.004231406 -0.002422191 0.004437718 -0.000150742 -0.003637994 0.004891134 -0.010728958 0.003355002 -0.000568325 0.013073124 0.006379934 0.003118154 0.002434390 0.003006126 0.000009832 -0.000068744 -0.000861995 -0.004008253 -0.003510919 -0.000713509 0.002091164 0.001033518 0.006011402 0.001863876 -0.002012916 0.051467583 0.012802289 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -901.550321399255 -901.551309959611 -0.000988560357 -901.551305772618 0.000004186993 -901.551313791320 -0.000008018702 -901.551309862952 0.000003928368 -901.551306843704 0.000003019248 -901.551310561421 -0.000003717717 -901.551310555527 0.000000005894 -901.551310608033 -0.000000052506 -901.551310612913 -0.000000004880 -901.551310613200 -0.000000000286 -901.551310613247 -0.000000000047 -901.551310613250 -0.000000000003 -901.551310613 13 8.970431410554e+02 -5.019698182194e+03 1.761863776230e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13252 0.85919 0.97298 0.86638 1.18715 1.15410 1.03516 0.32507 0.35455 0.36769 1.13240 0.85929 0.94904 0.90262 1.02883 1.23844 1.14780 0.23648 0.45598 0.33718 1.13252 0.85917 0.97367 0.85895 1.24721 1.03397 1.09613 0.40982 0.34802 0.30414 1.15920 0.83103 0.81526 0.75638 0.94649 0.99038 1.13841 0.09858 0.13050 0.37592 1.17432 0.81416 0.73049 0.67282 0.85509 0.87361 0.90522 0.11904 0.10732 0.14941 1.17431 0.81424 0.72724 0.60682 0.89679 0.87712 0.87964 0.16034 0.10311 0.12525 1.17441 0.81405 0.76525 0.33097 0.81739 0.81679 0.92458 -0.11191 0.13197 -0.16244 1.17428 0.81423 0.72547 0.65253 0.88684 0.89521 0.88886 0.13547 0.13610 0.12874 1.17459 0.81416 0.79324 0.24982 0.90447 0.81152 0.74952 0.05484 0.10829 0.15160 1.17437 0.81402 0.75456 0.53759 0.90297 0.80789 0.90719 0.04859 0.19861 0.17287 1.17434 0.81405 0.74904 0.54612 0.91312 0.81691 0.89780 0.12946 0.20590 0.13912 1.17433 0.81391 0.75247 0.47171 0.87576 0.82665 0.91462 -0.03209 0.13406 -0.17209 1.17440 0.81397 0.75331 0.57992 0.91542 0.77579 0.91535 0.09852 0.17717 0.14116 1.17439 0.81399 0.75318 0.57071 0.89977 0.78715 0.92014 0.07814 0.21034 0.15318 1.17451 0.81414 0.76187 0.44539 0.76926 0.92558 0.86828 0.20671 -0.01325 0.08361 1.17419 0.81426 0.72530 0.72198 0.86877 0.93720 0.93074 0.15768 0.23915 0.23082 1.17461 0.81383 0.80346 0.24232 0.88576 0.77106 0.79231 0.07519 0.15705 0.10179 1.17446 0.81429 0.75553 0.58761 0.78388 0.92755 0.89560 0.27859 0.10993 0.25979 1.17445 0.81419 0.75094 0.60331 0.67952 0.92115 0.97173 0.03790 0.13020 0.17413 1.17423 0.81440 0.72799 0.67377 0.89519 0.89415 0.92807 0.17094 0.16531 0.22121 0.51720 0.24974 0.51614 0.26093 0.51338 0.28284 0.51137 0.25052 0.51241 0.27963 0.50996 0.29369 0.51156 0.21430 0.51631 0.25106 0.51159 0.21748 0.51040 0.22053 0.51527 0.26755 0.50543 0.22381 0.50541 0.25396 0.50836 0.25714 0.51277 0.26861 0.51270 0.26773 0.51620 0.26311 0.51018 0.25606 0.50854 0.26353 0.50825 0.24090 0.50727 0.27700 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O N C 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 -0.254786 -0.288049 -0.263605 -0.242148 -0.401488 -0.364871 0.498939 -0.437719 0.187961 -0.318665 -0.385863 0.240666 -0.345011 -0.360968 -0.036092 -0.800097 0.182612 -0.587232 -0.257517 -0.665253 0.233059 0.222931 0.203785 0.238109 0.207960 0.196354 0.274136 0.232634 0.270934 0.269069 0.217184 0.270763 0.240623 0.234501 0.218615 0.219573 0.220689 0.233761 0.227932 0.250851 0.215725 0.00000 -1.28796872e+00 5.97414981e-01 -9.57180673e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2737 1.5185 -0.2433 3.6169 -95.6625 -132.8506 -117.6236 3.1790 -10.2582 -5.0799 19.7164 -17.4717 -2.2447 3.1790 -10.2582 -5.0799 93.7442 67.9510 12.8660 -9.9307 -30.8020 -51.8282 -15.2843 3.9592 12.4370 -8.0863 -8623.4085 -2487.2863 -621.4952 306.1067 -326.2183 12.3952 -95.4220 -179.0584 -30.6508 -1928.7856 -1680.3485 -509.1492 -119.9852 -70.7389 -24.2069 0 -901.5513106 3.644E-9 7.49E-6 14.6586634,-12.989757,-1.6689064,2.3634993,-7.626709,-3.7768044 C01 [X(C16H21N1O3)] -1.2879687 0.597415 -0.0957181 @ -0.000010040 0.000015251 0.000002135 0.000014039 0.000007323 -0.000011612 0.000002010 -0.000004935 -0.000005785 0.000010411 0.000014407 -0.000009065 0.000001173 -0.000019125 -0.000011030 0.000003029 -0.000005165 0.000001955 -0.000006769 0.000000617 0.000017610 -0.000001517 -0.000000322 0.000005077 0.000012670 -0.000008497 -0.000011779 0.000007555 0.000006862 -0.000002854 -0.000008124 -0.000017786 -0.000016470 0.000015558 0.000011683 0.000009557 -0.000008382 -0.000006095 -0.000005188 0.000008305 -0.000002297 -0.000006181 -0.000001654 -0.000001867 0.000006020 -0.000004411 0.000001292 -0.000009633 -0.000026765 -0.000010494 0.000016583 -0.000001435 0.000010334 0.000014667 -0.000002975 0.000004870 0.000001331 -0.000001147 -0.000002616 0.000002073 -0.000002996 -0.000001400 0.000002665 0.000000023 0.000003034 0.000004699 -0.000001167 0.000006935 0.000000857 -0.000000178 0.000000466 0.000002467 -0.000000301 -0.000003022 0.000007543 0.000000398 -0.000001905 0.000005014 -0.000002681 0.000003048 -0.000005904 0.000004660 -0.000004665 0.000001883 -0.000000745 0.000005907 -0.000004043 -0.000001750 -0.000006945 0.000001037 0.000001105 0.000005773 0.000008595 0.000000477 0.000001915 -0.000010110 0.000004693 -0.000001419 -0.000007635 0.000002433 -0.000002355 -0.000003606 -0.000000725 -0.000003564 0.000016649 -0.000002447 -0.000006800 0.000009034 -0.000000350 0.000005096 -0.000002090 -0.000001634 -0.000000218 0.000001989 0.000000795 0.000005030 -0.000005286 0.000001696 -0.000000871 -0.000005951 -0.000002838 0.000002520 -0.000005218 254.17609999999985 AuxInfo=1/0/N:18,20,16,15,19,8,6,13,14,10,11,5,9,12,7,17,4,1,3,2/E:(8,9)(10,11)/CRV:1.3,4.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:41O1OO1NCCC3CC3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s1s4;s7;s7;;s10s12;s11s12;s8;s9;s2s3s12;s15;s2;s19;s5;s5;s6;s6;s8;s8;s10;s11;s13;s14;s15;s16;s16;s16;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000259658 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:18,20,16,15,19,8,6,13,14,10,11,5,9,12,7,17,4,1,3,2/E:(8,9)(10,11)/CRV:1.3,4.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:41O1OO1NCCC3CC3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s1s4;s7;s7;;s10s12;s11s12;s8;s9;s2s3s12;s15;s2;s19;s5;s5;s6;s6;s8;s8;s10;s11;s13;s14;s15;s16;s16;s16;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2397.inp" -scrdir="/scratch/" chk=000259658-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000259658 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 16 16 16 14 12 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 15.9949146 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 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 0 0 2 0 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 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| 0.000102 0.000026 0.075103 0.026995 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.531803e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1459.2399757512 242 564 242 74 74 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:18,20,16,15,19,8,6,13,14,10,11,5,9,12,7,17,4,1,3,2/E:(8,9)(10,11)/CRV:1.3,4.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:41O1OO1NCCC3CC3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s1s4;s7;s7;;s10s12;s11s12;s8;s9;s2s3s12;s15;s2;s19;s5;s5;s6;s6;s8;s8;s10;s11;s13;s14;s15;s16;s16;s16;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.739874 0.000000 7.396194 2.336324 0.000000 2.346027 6.469357 6.553894 0.000000 3.698945 7.406553 7.193115 1.488700 0.000000 4.507759 7.670436 7.641484 2.528345 1.547175 0.000000 2.832055 5.054473 5.138203 1.445458 2.509969 3.284377 0.000000 5.954858 8.855636 8.566539 3.897862 2.564586 1.552012 4.641173 0.000000 1.265923 7.143044 7.519949 1.412523 2.531181 3.413011 2.484521 4.781293 0.000000 2.861457 4.185794 4.892162 2.494986 3.696887 4.107003 1.420771 5.569984 3.025983 0.000000 4.070996 4.845530 4.296289 2.481106 3.011778 3.890264 1.421093 4.937058 3.676935 2.449709 0.000000 5.043280 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10.213817 8.626250 5.678349 6.202225 3.775604 4.272158 4.948526 10.777724 10.141552 2.458250 10.990648 0.000000 8.561249 2.488999 3.341229 8.574621 9.590410 10.028521 7.166628 11.208416 9.132093 6.364009 6.806132 4.489740 5.006877 5.560463 11.905053 10.662046 3.227494 12.206432 1.531635 0.000000 3.910696 8.399218 8.154836 2.126286 1.102456 2.187150 3.392003 2.809319 2.660543 4.575250 3.887184 6.109201 5.803603 5.279273 4.200718 2.451801 7.559265 5.353171 9.850339 10.516117 0.000000 4.424043 7.234266 6.683290 2.122787 1.103569 2.172647 2.644243 2.767810 3.362565 3.983994 2.574561 4.885741 4.919199 3.869104 4.197710 3.853010 6.240190 5.028969 8.616025 9.340817 1.765875 0.000000 4.264269 8.085381 8.333350 2.789554 2.184752 1.108300 3.721077 2.190097 3.230174 4.297824 4.619699 6.148063 5.505695 5.758963 2.762925 3.202069 7.539150 4.004787 9.529202 10.462307 2.537007 3.089499 0.000000 4.702636 6.821706 6.862170 2.756308 2.181105 1.106036 3.011800 2.186153 3.800283 3.611893 3.551132 4.889589 4.514111 4.464129 2.810874 4.355780 6.173133 3.610144 8.202988 9.234247 3.096006 2.533861 1.777021 0.000000 6.433618 8.676582 8.112075 4.188175 2.816187 2.190496 4.706504 1.107519 5.279228 5.745869 4.673988 6.554066 6.579123 5.666659 2.157672 5.360997 7.748349 2.673834 9.973140 10.961212 3.170867 2.563873 3.104662 2.526131 0.000000 6.083282 9.691486 9.367228 4.164951 2.760112 2.179014 5.153807 1.111576 4.841772 6.180688 5.486438 7.517446 7.279793 6.699828 2.155527 4.426491 8.856885 3.246914 11.081530 11.997280 2.546598 3.047826 2.550984 3.094275 1.781846 0.000000 2.416868 4.824789 5.850201 2.721328 3.988270 4.237261 2.177772 5.773992 2.790825 1.091052 3.438805 3.441947 2.169531 3.916493 6.481121 4.168127 4.716780 7.367029 6.286491 6.959604 4.747368 4.529802 4.140220 3.840082 6.143283 6.322836 0.000000 4.554583 5.814754 4.945060 2.711653 2.804222 3.879675 2.187919 4.664244 3.948458 3.446173 1.094624 3.435601 3.914415 2.162012 5.964204 4.959282 4.656459 6.592674 7.106037 7.657349 3.510134 2.052890 4.735393 3.760824 4.257102 5.081654 4.350138 0.000000 4.608059 2.418007 4.025618 4.664754 5.791664 6.000262 3.443860 7.388450 5.090512 2.173000 3.913421 2.172201 1.093159 3.433423 8.002758 6.567405 2.769140 8.575486 3.823193 4.585018 6.725135 5.943070 6.176485 5.264070 7.477506 8.137794 2.504192 5.007467 0.000000 6.008622 4.044445 2.552665 4.659676 5.051805 5.749706 3.451914 6.556027 5.804836 3.920143 2.180969 2.167530 3.431737 1.094803 7.584602 7.094178 2.671124 7.914635 5.057206 5.589745 5.920052 4.367959 6.583777 5.200985 6.026153 7.215501 5.011047 2.502224 4.327836 0.000000 6.889089 9.877893 9.981765 5.300219 4.293874 2.868684 6.058508 2.226210 5.846239 6.606440 6.659489 8.087828 7.605235 7.648901 1.101892 5.556346 9.321636 2.122357 11.212770 12.338998 4.474451 4.810271 2.634235 3.216963 3.121557 2.585309 6.506050 6.623702 8.212009 8.297724 0.000000 2.498254 9.115953 9.626427 3.398089 3.968017 4.595362 4.609154 5.685842 2.128791 5.010895 5.766030 7.263565 6.378791 6.988064 6.600919 1.099798 8.710358 7.922904 10.588554 11.036524 3.544895 4.930297 4.021851 5.267538 6.415815 5.399238 4.491503 5.890256 6.926003 7.902003 6.304429 0.000000 3.109630 9.175301 9.243039 2.888326 2.994284 3.997549 4.251450 4.829494 2.191647 5.127458 5.070041 7.037734 6.467647 6.423614 6.019009 1.105857 8.509673 7.298363 10.648158 11.100197 2.241820 3.759054 3.794659 4.840288 5.370988 4.385301 4.973685 4.875853 7.242771 7.177763 5.970971 1.787171 0.000000 3.218434 8.999252 9.322739 2.810780 2.761286 3.040928 4.194535 3.970247 2.208426 4.825694 5.263084 6.992824 6.225927 6.570526 4.837520 1.104173 8.474589 6.173123 10.492661 11.149251 2.311715 3.819712 2.415677 3.880390 4.793574 3.673111 4.459392 5.277693 6.887420 7.439700 4.561487 1.793762 1.789904 0.000000 8.873923 10.417159 10.288003 7.019752 5.939700 4.528306 7.424465 3.547197 7.860822 7.934643 7.683096 8.839060 8.621640 8.387858 2.144864 7.809020 9.824713 1.095763 11.572962 12.852285 6.318741 6.075940 4.716233 4.432654 3.766575 4.166816 8.036840 7.613782 9.198016 8.823197 2.466109 8.639388 8.156804 6.895255 0.000000 8.423054 9.607170 9.113145 6.287239 5.089166 3.963292 6.567806 2.822792 7.357802 7.296422 6.521597 7.857448 7.900932 7.189619 2.145676 7.462624 8.813686 1.097302 10.746588 11.952873 5.538397 4.910467 4.573351 3.836459 2.486469 3.561533 7.634880 6.291443 8.628262 7.462796 3.111914 8.434237 7.641735 6.715277 1.867461 0.000000 8.519011 2.054212 3.749058 8.396851 9.320461 9.419476 7.014250 10.571398 9.004502 6.015140 6.866912 4.423735 4.640874 5.701909 11.010659 10.501310 3.281271 11.204155 1.101940 2.197481 10.338062 9.182320 9.766616 8.489686 10.408949 11.473706 6.472824 7.830662 3.976888 5.930137 11.369066 10.892690 11.100455 10.796513 11.700749 11.032110 0.000000 8.785890 2.121545 2.429806 8.270701 9.021307 9.217180 6.832937 10.212736 9.093897 6.151696 6.325238 4.015730 4.767328 4.990634 10.748858 10.587939 2.576646 10.840241 1.104188 2.188846 10.045932 8.673275 9.756522 8.296257 9.867293 11.115896 6.865844 7.136147 4.496037 4.899528 11.270711 11.126487 11.041726 10.885706 11.417877 10.499071 1.810609 0.000000 8.117421 2.720947 4.024438 8.425646 9.565621 10.043542 7.076708 11.321054 8.819043 6.158332 6.901067 4.631507 4.875385 5.787516 12.038345 10.340415 3.625202 12.445714 2.184164 1.103680 10.446906 9.424920 10.378890 9.301059 11.169729 12.064369 6.622020 7.805047 4.328010 5.983429 12.390366 10.612665 10.819190 10.880693 13.092023 12.277815 2.552666 3.106221 0.000000 8.453041 2.798196 2.879046 8.353476 9.324874 9.895451 6.950174 11.026175 8.965446 6.339187 6.418418 4.293561 5.040385 5.143384 11.831276 10.483243 3.046778 12.145409 2.181439 1.102781 10.211297 8.981158 10.409672 9.161422 10.706039 11.767836 7.050309 7.165761 4.844695 5.018955 12.331500 10.907293 10.817622 11.019584 12.861651 11.827212 3.109865 2.511196 1.795605 0.000000 9.651218 3.442958 4.146827 9.667246 10.660167 11.059874 8.253098 12.210529 10.232337 7.439780 7.862316 5.537574 6.068867 6.582145 12.862671 11.762468 4.203738 13.102904 2.170749 1.106033 11.598223 10.388841 11.500108 10.234031 11.938114 13.025205 8.014425 8.691994 5.596464 6.531712 13.306784 12.129393 12.205981 12.238992 13.715410 12.823433 2.537221 2.553690 1.790579 1.789253 0.000000 C16H21NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:18,20,16,15,19,8,6,13,14,10,11,5,9,12,7,17,4,1,3,2/E:(8,9)(10,11)/CRV:1.3,4.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:41O1OO1NCCC3CC3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s1s4;s7;s7;;s10s12;s11s12;s8;s9;s2s3s12;s15;s2;s19;s5;s5;s6;s6;s8;s8;s10;s11;s13;s14;s15;s16;s16;s16;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4843076 0.1362860 0.1154867 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66913 LenC2= 10911 LenP2D= 33925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.00D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 228 228 228 228 228 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -901.093917011113 -900.929518290066 0.164398721046 -901.349657740300 -0.420139450233 -901.414137171686 -0.064479431386 -901.539394286491 -0.125257114805 -901.549111781086 -0.009717494595 -901.550910081176 -0.001798300090 -901.551324571072 -0.000414489896 -901.551361534771 -0.000036963700 -901.551364639570 -0.000003104798 -901.551297221005 0.000067418565 -901.551297501449 -0.000000280445 -901.551297538705 -0.000000037256 -901.551297666100 -0.000000127395 -901.551297690216 -0.000000024116 -901.551297691666 -0.000000001449 -901.551297691690 -0.000000000025 -901.551297691721 -0.000000000031 -901.551297692 18 8.970432231361e+02 -5.019698254841e+03 1.761863758262e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654870. IVT= 197632 IEndB= 197632 NGot= 939524096 MDV= 507043559 LenX= 507043559 LenY= 506984554 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= 29403 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439469347. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 4.48D+02 1.17D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.35D+02 2.09D+00. 123 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 4.30D-01 4.91D-02. 123 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 1.45D-04 9.27D-04. 70 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 1.34D-08 1.26D-05. 4 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 1.32D-12 9.35D-08. 2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 6.70D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 568 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.198 27.104 185.268 -6.207 16.465 152.327 404.898 66.749 331.580 -13.451 72.322 311.945 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3104.600S 2018-02-20T20:37:55.000+01:00 -18.79855 -18.75207 -18.73709 -14.04883 -10.02286 -10.00843 -9.96148 -9.95243 -9.95177 -9.92416 -9.91815 -9.91673 -9.91440 -9.91438 -9.91362 -9.91272 -9.91137 -9.90890 -9.89879 -9.88995 -0.99831 -0.95299 -0.92122 -0.87128 -0.78643 -0.74321 -0.71499 -0.69609 -0.69054 -0.68532 -0.66756 -0.63021 -0.60442 -0.57015 -0.56822 -0.54948 -0.51663 -0.50705 -0.50262 -0.47258 -0.46072 -0.44640 -0.43082 -0.42785 -0.41713 -0.40925 -0.40385 -0.40240 -0.39406 -0.39043 -0.38557 -0.38154 -0.37252 -0.36559 -0.35773 -0.34951 -0.34538 -0.34488 -0.34216 -0.33225 -0.32684 -0.31874 -0.31623 -0.31251 -0.30673 -0.30490 -0.28773 -0.25461 -0.25050 -0.23647 -0.23309 -0.22369 -0.20645 -0.20019 -0.08483 -0.04480 -0.03429 -0.02825 0.00926 0.05563 0.06175 0.07516 0.07612 0.08946 0.09445 0.09766 0.10204 0.10854 0.11332 0.11485 0.12250 0.12656 0.13726 0.14376 0.15067 0.15576 0.15666 0.15900 0.16153 0.16349 0.17102 0.17385 0.17675 0.18210 0.18834 0.19561 0.20037 0.20062 0.20389 0.20742 0.21288 0.22951 0.23399 0.24211 0.24697 0.25070 0.25512 0.26135 0.26698 0.27596 0.27995 0.28449 0.29314 0.29516 0.29802 0.30433 0.30998 0.31374 0.31754 0.32278 0.32872 0.33902 0.34312 0.34999 0.35617 0.35941 0.36315 0.37226 0.37569 0.38277 0.39090 0.39924 0.40472 0.41014 0.41608 0.42103 0.42719 0.43616 0.44266 0.44437 0.45319 0.46038 0.47263 0.49096 0.49882 0.50138 0.51078 0.52008 0.53244 0.54361 0.55044 0.58511 0.59708 0.60513 0.62044 0.63265 0.65027 0.65663 0.67676 0.69883 0.71159 0.72737 0.74729 0.77728 0.78617 0.80738 0.82216 0.82799 0.84140 0.84709 0.86455 0.87655 0.89533 0.90447 0.91170 0.92389 0.93254 0.94302 0.95924 0.96181 0.97820 0.98968 0.99374 1.02969 1.03450 1.04501 1.04915 1.06561 1.08198 1.09104 1.09557 1.10122 1.11788 1.12409 1.14122 1.15935 1.16407 1.19233 1.20650 1.23769 1.24899 1.27527 1.28886 1.30320 1.35707 1.38028 1.44349 1.47316 1.54066 1.65842 1.68348 1.76254 22.28434 22.40114 22.41940 22.48627 22.49423 22.52237 22.57177 22.57965 22.60638 22.61674 22.62069 22.65513 22.66058 22.68210 22.72306 22.77646 31.52715 41.52123 41.55126 41.56439 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O N C 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 -0.254782 -0.288044 -0.263583 -0.242129 -0.401636 -0.364813 0.498898 -0.437693 0.188013 -0.318486 -0.385948 0.240534 -0.344953 -0.360893 -0.036086 -0.800093 0.182588 -0.587233 -0.257539 -0.665238 0.233093 0.222949 0.203766 0.238102 0.207949 0.196337 0.274103 0.232657 0.270912 0.269059 0.217175 0.270745 0.240614 0.234497 0.218617 0.219571 0.220701 0.233767 0.227928 0.250851 0.215722 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N C C C C C C C C C C C C C C C C -0.254782 -0.288044 -0.263583 -0.242129 0.054406 0.077055 0.498898 -0.033407 0.188013 -0.044383 -0.153291 0.240534 -0.074041 -0.091834 0.181090 -0.054237 0.182588 -0.149045 0.196929 0.029263 0.00000 -1.28776871e+00 6.00328881e-01 -7.91642139e-02 2.70198115e+02 2.71037382e+01 1.85268360e+02 -6.20732777e+00 1.64648893e+01 1.52326663e+02 -9.0158 -5.5527 -0.0009 -0.0007 -0.0004 2.6509 16.3412 18.3945 40.1993 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8586 18.2482 40.1948 44.4529 56.0401 66.2412 73.0315 79.8500 86.9441 99.9330 112.6530 135.6595 168.6852 187.1290 200.7665 225.7537 230.0618 277.8614 312.9760 330.0757 349.1169 377.5570 397.0713 409.6269 413.0034 441.5390 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