Gaussian 09 GINC-KIMIK2125 CBGUSER 000045603 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.2059999999999 0 1 AuxInfo=1/0/N:11,20,18,19,16,17,14,15,12,13,3,4,10,6,9,5,7,8,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3/rA:40NNCCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s1;s5;s2s7;s6;s2s5;s6;s7;s8;s9;s9;s12;s13s16;s14;s15;s18s19;s3;s3;s4;s4;s6;s1;s10;s2;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26392.inp" -scrdir="/scratch/" chk=000045603.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000045603 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 14 14 12 12 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 8 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 4 6 26 8 10 28 4 5 21 22 23 24 7 10 9 11 25 8 12 13 14 15 27 29 30 31 16 32 17 33 18 34 19 35 17 36 37 20 38 20 39 40 1.459 1.4558 1.0196 1.3767 1.3691 1.0106 1.5397 1.4769 1.0977 1.0984 1.0939 1.0987 1.423 1.376 1.5158 1.5304 1.0992 1.3966 1.4089 1.3993 1.3829 1.383 1.0812 1.0959 1.0959 1.0964 1.3998 1.0864 1.3979 1.0848 1.3948 1.0859 1.3949 1.0859 1.3934 1.0867 1.0871 1.3947 1.0862 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 8 8 10 4 4 4 5 5 21 1 1 1 3 3 23 3 3 7 1 1 1 9 9 11 5 5 8 2 2 7 6 6 14 2 2 5 6 6 6 29 29 30 7 7 16 8 8 17 9 9 18 9 9 19 12 12 17 13 13 16 14 14 20 15 15 20 18 18 19 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 26 26 10 28 28 5 21 22 21 22 22 3 23 24 23 24 24 7 10 10 9 11 25 11 25 25 8 12 12 7 13 13 14 15 15 5 27 27 29 30 31 30 31 31 16 32 32 17 33 33 18 34 34 19 35 35 17 36 36 16 37 37 20 38 38 20 39 39 19 40 40 110.872 109.6384 110.0913 110.1749 124.8675 124.9575 112.9568 109.3671 109.2727 109.8279 109.2658 105.9056 111.8969 113.7372 109.2834 106.9695 108.3522 106.3273 126.5354 125.7481 107.7165 111.464 109.7556 108.0133 111.746 108.674 107.0099 107.0628 134.1586 118.7785 107.1187 130.2213 122.66 119.1324 119.1308 121.7368 107.9271 120.4655 131.6074 110.9261 111.0775 111.6172 107.6158 107.4495 107.9755 119.1911 120.9843 119.8246 117.5498 121.4668 120.9834 119.1338 122.7372 118.106 119.1234 121.3933 119.4832 120.783 119.5111 119.7059 121.0376 119.4026 119.5598 120.0004 120.014 119.9845 120.0004 120.003 119.9966 120.0052 120.0019 119.9928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 26 26 26 4 4 4 26 26 26 10 10 28 28 8 8 28 28 5 5 5 21 21 21 22 22 22 4 4 21 21 22 22 3 3 10 10 3 3 7 7 1 1 11 11 25 25 1 1 1 9 9 9 25 25 25 5 5 12 12 5 5 8 8 2 2 7 7 6 6 15 15 6 6 14 14 7 7 32 32 8 8 33 33 9 9 34 34 9 9 35 35 12 12 36 36 14 14 38 38 15 15 39 39 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 3 23 24 3 23 24 9 11 25 9 11 25 7 13 7 13 5 27 5 27 1 23 24 1 23 24 1 23 24 7 10 7 10 7 10 8 12 8 12 2 27 2 27 14 15 14 15 14 15 29 30 31 29 30 31 29 30 31 2 13 2 13 16 32 16 32 17 33 17 33 18 34 18 34 19 35 19 35 17 36 17 36 16 37 16 37 20 38 20 38 20 39 20 39 13 37 13 37 19 40 19 40 18 40 18 40 -179.5528 -58.1955 60.4384 58.6838 -179.9589 -61.325 59.6911 -175.9615 -59.6252 -178.8113 -54.4639 61.8725 0.0036 -179.9927 -179.9854 0.0183 -0.0064 -179.9529 179.9825 0.036 -178.7683 56.0453 -58.216 58.5915 -66.595 179.1438 -56.9171 177.8965 63.6352 -89.9666 90.0054 32.4162 -147.6118 148.1783 -31.8497 179.9718 -0.0323 -0.0044 179.9915 -179.9698 -0.0315 0.0066 179.9449 33.2461 -146.7809 -89.974 89.999 152.1691 -27.8579 177.9623 58.3181 -62.2453 -57.8543 -177.4984 61.9381 60.9951 -58.649 -179.2124 0.0005 179.9972 -179.9962 0.0005 -179.9935 0.1326 0.0021 -179.8718 179.9956 -0.0118 -0.0003 179.9923 179.9871 1.765 0.0149 -178.2072 -179.9789 -0.1025 -0.0066 179.8698 -0.0051 -179.9665 179.8703 -0.0911 -0.0027 179.9951 -179.9953 0.0024 -0.0167 -179.6328 178.2879 -1.3282 0.0003 179.9491 -179.8785 0.0703 0.0054 -179.9923 179.9668 -0.0309 0.0107 -179.9019 179.6269 -0.2856 -0.0024 179.9102 -179.9512 -0.0387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 240 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 11339 LenP2D= 36183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.04D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.00285 0.00350 0.00519 0.00598 0.00927 0.01597 0.01651 0.01709 0.01949 0.02015 0.02034 0.02057 0.02075 0.02095 0.02108 0.02128 0.02136 0.02150 0.02157 0.02158 0.02162 0.02163 0.02185 0.02231 0.02249 0.02276 0.02309 0.02697 0.04125 0.04425 0.05120 0.05417 0.05523 0.05560 0.05650 0.05661 0.06322 0.08982 0.09523 0.12195 0.12774 0.13027 0.15056 0.15945 0.15992 0.15998 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16009 0.16018 0.16046 0.16063 0.17623 0.18633 0.21461 0.22000 0.22003 0.22017 0.22212 0.22561 0.22989 0.23358 0.23546 0.24447 0.24643 0.25073 0.25168 0.28473 0.29390 0.30778 0.33805 0.33850 0.33941 0.33998 0.34096 0.34154 0.34230 0.34270 0.34942 0.35161 0.35204 0.35229 0.35235 0.35261 0.35270 0.35278 0.35297 0.35426 0.35854 0.36741 0.38239 0.38982 0.39994 0.41437 0.42400 0.43078 0.44067 0.44231 0.45256 0.45795 0.45869 0.46014 0.46562 0.46747 0.46975 0.48080 0.48581 0.50206 0.51975 RFO step: Lambda=-1.34763500D-07. 1 2 3 0.00206774 0.00000181 0.00000000 0.00000117 0.00000051 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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 2.79289 2.79833 1.94482 2.64524 2.65543 1.92200 2.92913 2.85108 2.09323 2.09592 2.08870 2.11277 2.75139 2.63521 2.90088 2.92732 2.11746 2.72293 2.68547 2.66964 2.67834 2.67617 2.05784 2.08489 2.09298 2.08744 2.66105 2.07142 2.66423 2.07123 2.66909 2.07135 2.67220 2.07489 2.69689 2.07055 2.07093 2.67463 2.07202 2.67219 2.07153 2.07127 2.02137 1.95141 1.94417 1.90420 2.19002 2.18888 1.97511 1.87634 1.90208 1.93244 1.91462 1.85922 1.92955 1.88659 1.97241 1.91079 1.90415 1.85834 2.20924 2.21688 1.85703 1.94187 1.89846 1.94686 1.92342 1.87333 1.87895 1.87753 2.33132 2.07431 1.86841 2.27765 2.13711 2.10464 2.10242 2.07506 1.91760 2.11124 2.25435 1.93262 1.93600 1.91942 1.88821 1.89093 1.89552 2.07688 2.10606 2.10024 2.04897 2.12457 2.10964 2.10421 2.06196 2.11690 2.10703 2.08546 2.09068 2.11399 2.08975 2.07943 2.11510 2.08444 2.08364 2.09853 2.09247 2.09219 2.09536 2.09328 2.09452 2.08616 2.09918 2.09783 -3.04627 -0.95511 1.09695 0.98456 3.07572 -1.15540 1.24281 -2.91843 -0.84854 -2.78450 -0.66256 1.40733 0.00215 -3.13376 3.13025 -0.00566 -0.00341 3.13620 -3.13152 0.00809 3.08834 1.01179 -1.01553 0.94890 -1.12766 3.12821 -1.05965 -3.13620 1.11967 -1.23432 1.89656 0.87361 -2.27869 2.92067 -0.23163 3.13087 -0.01947 -0.00181 3.13104 -3.12945 0.01433 0.00318 -3.13622 0.64573 -2.54611 -1.46160 1.62973 2.78019 -0.41166 -3.10912 1.07737 -1.01981 -0.97595 -3.07265 1.11335 1.06195 -1.03475 -3.13193 -0.00020 3.13627 -3.13456 0.00191 -3.13294 0.00910 -0.00086 3.14118 3.13431 -0.00631 -0.00085 -3.14147 3.08777 -0.07017 -0.00435 3.12089 -3.08513 0.06205 0.00705 -3.12895 -0.00117 -3.14040 3.13998 0.00075 -0.00124 3.14073 3.13940 -0.00182 -0.00148 3.13908 -3.12620 0.01436 -0.00393 -3.13830 3.13205 -0.00232 0.00229 -3.13968 3.14153 -0.00044 0.00465 3.13952 -3.13590 -0.00104 -0.00197 -3.13684 3.13239 -0.00247 0.00010 0.00013 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 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0.00094 0.00116 0.00074 0.00096 0.00076 0.00072 0.00070 0.00068 0.00064 0.00062 0.00096 0.00093 0.00090 0.00009 -0.00009 0.00024 0.00005 0.00011 0.00023 -0.00008 0.00005 -0.00024 -0.00011 -0.00001 0.00013 0.00017 0.00007 -0.00005 -0.00015 -0.00021 -0.00031 0.00000 -0.00009 0.00007 0.00009 -0.00006 -0.00003 -0.00001 0.00005 -0.00014 -0.00008 0.00008 0.00014 0.00017 0.00024 0.00002 0.00018 0.00012 0.00027 -0.00002 -0.00008 -0.00005 -0.00011 -0.00005 0.00001 -0.00012 -0.00006 0.00001 -0.00006 -0.00015 -0.00022 0.00050 0.00048 0.00012 -0.00001 -0.00001 0.00000 -0.00012 -0.00001 0.00001 -0.00001 -0.00003 -0.00014 -0.00003 -0.00001 -0.00013 -0.00002 -0.00011 0.00000 0.00000 -0.00001 0.00011 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00007 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00048 -0.00030 -0.00036 -0.00001 0.00001 0.00001 0.00007 -0.00020 0.00007 0.00009 -0.00007 0.00004 -0.00015 -0.00025 -0.00023 0.00014 0.00028 0.00022 0.00005 -0.00007 0.00001 -0.00020 -0.00015 -0.00007 0.00017 0.00017 0.00009 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00013 0.00017 -0.00004 0.00000 0.00006 -0.00006 -0.00004 -0.00005 -0.00006 0.00005 0.00005 0.00004 0.00000 -0.00005 0.00005 0.00000 0.00000 -0.00001 0.00001 -0.00015 0.00013 0.00001 -0.00008 0.00007 0.00000 0.00005 -0.00005 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00004 -0.00003 -0.00005 0.00128 0.00121 0.00118 0.00047 0.00046 0.00043 -0.00073 -0.00075 -0.00077 -0.00097 -0.00057 0.00021 0.00061 0.00133 0.00027 0.00015 -0.00091 -0.00020 0.00011 -0.00039 -0.00022 0.00009 -0.00042 -0.00019 0.00012 -0.00039 0.00127 0.00093 0.00113 0.00079 0.00119 0.00085 0.00021 0.00017 0.00050 0.00045 -0.00082 0.00035 -0.00111 0.00006 0.00166 0.00166 0.00186 0.00186 0.00157 0.00157 0.00052 0.00051 0.00052 0.00028 0.00027 0.00029 0.00063 0.00062 0.00064 0.00029 -0.00007 0.00032 -0.00004 0.00001 0.00010 -0.00004 0.00005 -0.00038 -0.00022 0.00007 0.00023 -0.00007 -0.00045 -0.00007 -0.00045 0.00003 0.00005 0.00003 0.00005 0.00007 0.00004 -0.00001 -0.00005 -0.00003 0.00010 -0.00019 -0.00007 0.00004 0.00006 0.00044 0.00046 0.00005 0.00009 0.00002 0.00007 -0.00004 -0.00017 0.00000 -0.00013 0.00004 0.00010 0.00001 0.00008 -0.00008 -0.00015 -0.00012 -0.00019 2.79339 2.79881 1.94494 2.64524 2.65542 1.92200 2.92901 2.85107 2.09324 2.09590 2.08867 2.11263 2.75135 2.63520 2.90075 2.92730 2.11736 2.72294 2.68547 2.66964 2.67844 2.67619 2.05784 2.08489 2.09296 2.08743 2.66102 2.07142 2.66421 2.07123 2.66902 2.07135 2.67219 2.07490 2.69690 2.07054 2.07092 2.67464 2.07202 2.67217 2.07153 2.07126 2.02089 1.95111 1.94381 1.90419 2.19003 2.18889 1.97518 1.87614 1.90215 1.93253 1.91455 1.85926 1.92941 1.88634 1.97219 1.91093 1.90443 1.85856 2.20929 2.21681 1.85704 1.94167 1.89831 1.94680 1.92359 1.87351 1.87903 1.87752 2.33132 2.07432 1.86842 2.27765 2.13710 2.10451 2.10258 2.07502 1.91760 2.11130 2.25428 1.93258 1.93595 1.91936 1.88826 1.89098 1.89556 2.07688 2.10601 2.10029 2.04898 2.12457 2.10964 2.10422 2.06181 2.11703 2.10704 2.08538 2.09075 2.11399 2.08980 2.07939 2.11510 2.08447 2.08361 2.09852 2.09248 2.09219 2.09537 2.09330 2.09449 2.08617 2.09919 2.09781 -3.04623 -0.95514 1.09690 0.98584 3.07693 -1.15421 1.24328 -2.91797 -0.84811 -2.78524 -0.66330 1.40656 0.00118 -3.13433 3.13046 -0.00505 -0.00208 3.13647 -3.13137 0.00719 3.08814 1.01190 -1.01592 0.94867 -1.12756 3.12780 -1.05984 -3.13608 1.11929 -1.23305 1.89749 0.87474 -2.27790 2.92186 -0.23078 3.13108 -0.01930 -0.00132 3.13149 -3.13027 0.01468 0.00207 -3.13616 0.64740 -2.54445 -1.45974 1.63160 2.78176 -0.41009 -3.10860 1.07788 -1.01929 -0.97567 -3.07238 1.11364 1.06258 -1.03413 -3.13130 0.00009 3.13620 -3.13424 0.00188 -3.13293 0.00920 -0.00090 3.14123 3.13393 -0.00653 -0.00078 -3.14124 3.08770 -0.07062 -0.00442 3.12044 -3.08510 0.06211 0.00708 -3.12890 -0.00109 -3.14036 3.13996 0.00070 -0.00127 3.14083 3.13920 -0.00188 -0.00143 3.13915 -3.12576 0.01482 -0.00389 -3.13821 3.13208 -0.00225 0.00225 -3.13985 3.14153 -0.00057 0.00469 3.13962 -3.13589 -0.00096 -0.00205 -3.13698 3.13227 -0.00266 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000015 0.009539 0.002068 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.082151e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 8 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 4 6 26 8 10 28 4 5 21 22 23 24 7 10 9 11 25 8 12 13 14 15 27 29 30 31 16 32 17 33 18 34 19 35 17 36 37 20 38 20 39 40 1.4779 1.4808 1.0292 1.3998 1.4052 1.0171 1.55 1.5087 1.1077 1.1091 1.1053 1.118 1.456 1.3945 1.5351 1.5491 1.1205 1.4409 1.4211 1.4127 1.4173 1.4162 1.089 1.1033 1.1076 1.1046 1.4082 1.0961 1.4098 1.096 1.4124 1.0961 1.4141 1.098 1.4271 1.0957 1.0959 1.4154 1.0965 1.4141 1.0962 1.0961 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 4 6 8 8 10 4 4 4 5 5 21 1 1 1 3 3 23 3 3 7 1 1 1 9 9 11 5 5 8 2 2 7 6 6 14 2 2 5 6 6 6 29 29 30 7 7 16 8 8 17 9 9 18 9 9 19 12 12 17 13 13 16 14 14 20 15 15 20 18 18 19 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 26 26 10 28 28 5 21 22 21 22 22 3 23 24 23 24 24 7 10 10 9 11 25 11 25 25 8 12 12 7 13 13 14 15 15 5 27 27 29 30 31 30 31 31 16 32 32 17 33 33 18 34 34 19 35 35 17 36 36 16 37 37 20 38 38 20 39 39 19 40 40 115.8161 111.8076 111.3929 109.1026 125.4789 125.4136 113.1652 107.5063 108.9814 110.7207 109.6996 106.5255 110.5552 108.0937 113.0109 109.4799 109.0998 106.475 126.5801 127.0177 106.4 111.261 108.7739 111.547 110.2036 107.3342 107.6557 107.5743 133.5746 118.8493 107.0523 130.4997 122.4472 120.5867 120.4595 118.8925 109.8704 120.9649 129.1646 110.7309 110.9246 109.9747 108.1864 108.3423 108.6054 118.9965 120.6684 120.3351 117.3975 121.7288 120.8737 120.5621 118.1417 121.2893 120.7242 119.4879 119.7871 121.123 119.7341 119.1428 121.1864 119.4295 119.3841 120.2367 119.8898 119.8735 120.0553 119.936 120.0074 119.5279 120.2744 120.1966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 26 26 26 4 4 4 26 26 26 10 10 28 28 8 8 28 28 5 5 5 21 21 21 22 22 22 4 4 21 21 22 22 3 3 10 10 3 3 7 7 1 1 11 11 25 25 1 1 1 9 9 9 25 25 25 5 5 12 12 5 5 8 8 2 2 7 7 6 6 15 15 6 6 14 14 7 7 32 32 8 8 33 33 9 9 34 34 9 9 35 35 12 12 36 36 14 14 38 38 15 15 39 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 3 23 24 3 23 24 9 11 25 9 11 25 7 13 7 13 5 27 5 27 1 23 24 1 23 24 1 23 24 7 10 7 10 7 10 8 12 8 12 2 27 2 27 14 15 14 15 14 15 29 30 31 29 30 31 29 30 31 2 13 2 13 16 32 16 32 17 33 17 33 18 34 18 34 19 35 19 35 17 36 17 36 16 37 16 37 20 38 20 38 20 39 20 39 13 37 13 37 19 40 19 40 18 40 18 -174.5384 -54.7237 62.8509 56.4113 176.226 -66.1994 71.2079 -167.2137 -48.6178 -159.5402 -37.9618 80.6341 0.1234 -179.5513 179.3502 -0.3245 -0.1953 179.6912 -179.4227 0.4638 176.9489 57.9713 -58.1853 54.3678 -64.6099 179.2335 -60.7132 -179.6909 64.1525 -70.7215 108.6649 50.0542 -130.5594 167.3419 -13.2716 179.3855 -1.1155 -0.1038 179.3952 -179.3044 0.8212 0.1821 -179.6924 36.9979 -145.8815 -83.7438 93.3769 159.2931 -23.5863 -178.1392 61.7288 -58.4309 -55.9178 -176.0498 63.7905 60.8453 -59.2867 -179.4464 -0.0115 179.6953 -179.5972 0.1097 -179.5042 0.5216 -0.0495 179.9764 179.5829 -0.3617 -0.0485 -179.9931 176.916 -4.0207 -0.2491 178.8141 -176.7647 3.5554 0.4042 -179.2756 -0.0668 -179.9315 179.9075 0.0428 -0.0709 179.9507 179.8742 -0.1041 -0.0845 179.8561 -179.1179 0.8227 -0.2254 -179.8116 179.4534 -0.1327 0.131 -179.8907 179.9964 -0.0252 0.2667 179.881 -179.6739 -0.0596 -0.1129 -179.7275 179.4729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.2059999999999 AuxInfo=1/0/N:11,20,18,19,16,17,14,15,12,13,3,4,10,6,9,5,7,8,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3/rA:40NNCCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s1;s5;s2s7;s6;s2s5;s6;s7;s8;s9;s9;s12;s13s16;s14;s15;s18s19;s3;s3;s4;s4;s6;s1;s10;s2;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.850265 0.000000 2.484919 3.651507 0.000000 1.458955 4.472975 1.539724 0.000000 3.799741 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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 1 N 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 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 1.15934 0.83092 0.83307 0.79712 0.91075 0.98483 1.16416 0.06224 0.15459 0.40157 1.15907 0.83116 0.82865 0.69640 1.05056 1.01528 1.08666 0.22458 0.16673 0.31556 1.17418 0.81413 0.72045 0.66587 0.87402 0.92202 0.91263 0.10020 0.20797 0.19031 1.17428 0.81416 0.73236 0.63198 0.81898 0.94888 0.88539 0.00978 0.24329 0.14675 1.17422 0.81392 0.74656 0.33770 0.89686 0.88801 0.86718 -0.05602 -0.12249 0.04371 1.17429 0.81401 0.72933 0.60487 0.83196 0.89248 0.90023 0.00295 0.13310 0.12504 1.17423 0.81377 0.75247 0.43100 0.88216 0.91707 0.86872 -0.02151 -0.01190 0.07393 1.17425 0.81388 0.76117 0.26649 0.92936 0.85074 0.85279 0.02692 -0.00850 0.11659 1.17434 0.81389 0.75975 0.34755 0.80372 0.91113 0.90411 0.14989 -0.18952 -0.17254 1.17428 0.81411 0.75069 0.51925 0.82651 0.92079 0.88402 0.15319 0.22585 0.19935 1.17422 0.81421 0.72738 0.68662 0.89049 0.91140 0.92119 0.18331 0.20479 0.23224 1.17434 0.81400 0.74975 0.54793 0.88991 0.89321 0.84591 0.20345 0.08925 0.21323 1.17430 0.81413 0.74577 0.51977 0.88920 0.89596 0.86361 0.18742 0.07305 0.20825 1.17432 0.81398 0.75110 0.52707 0.80012 0.93113 0.91641 0.23400 0.01588 0.23364 1.17432 0.81402 0.75053 0.53698 0.80649 0.93453 0.90659 0.23299 0.12973 0.18554 1.17435 0.81413 0.75215 0.50638 0.87323 0.90934 0.85021 0.05188 0.14836 0.17895 1.17437 0.81415 0.75382 0.50871 0.88398 0.90498 0.83941 0.11536 0.11102 0.11476 1.17438 0.81409 0.75496 0.51414 0.78796 0.93626 0.90115 0.21037 0.04141 0.10297 1.17438 0.81411 0.75558 0.50777 0.79296 0.92756 0.90498 0.22129 -0.00139 0.13670 1.17438 0.81413 0.75490 0.51970 0.79411 0.94349 0.88990 0.19617 0.14418 0.02144 0.51546 0.25381 0.51878 0.28709 0.51917 0.22166 0.52219 0.27374 0.52465 0.27729 0.51354 0.24389 0.51875 0.21205 0.49885 0.19924 0.51402 0.26092 0.51587 0.27861 0.51182 0.24724 0.52055 0.24444 0.52054 0.25114 0.51673 0.19459 0.52128 0.23442 0.52054 0.25443 0.52041 0.25402 0.52161 0.24993 0.52149 0.25116 0.52093 0.24909 -0.9809 2.1162 2.2608 3.2484 -111.3995 -104.9468 -114.9152 -1.9312 -6.0231 7.1605 -0.9790 5.4737 -4.4947 -1.9312 -6.0231 7.1605 -96.8107 -5.0178 13.7267 -9.8906 14.5454 80.2440 -12.6478 -5.2566 5.3374 -21.0727 -6914.0877 -1933.5525 -635.3040 -35.6833 -182.1775 -76.0320 34.1854 -5.3917 19.9867 -1406.7334 -1194.7115 -440.3800 44.4025 -3.6288 -74.1311 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 0 244.2059999999999 AuxInfo=1/0/N:11,20,18,19,16,17,14,15,12,13,3,4,10,6,9,5,7,8,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3/rA:40NNCCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s1;s5;s2s7;s6;s2s5;s6;s7;s8;s9;s9;s12;s13s16;s14;s15;s18s19;s3;s3;s4;s4;s6;s1;s10;s2;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.029871 0.000000 2.489086 3.756629 0.000000 1.477935 4.648703 1.550027 0.000000 3.842038 2.291558 1.508728 2.553185 0.000000 1.480811 7.133520 3.853335 2.506639 5.051811 0.000000 4.680277 2.284432 2.648451 3.348843 1.455970 5.707675 0.000000 5.957091 1.399803 3.803698 4.553219 2.337305 6.967659 1.440914 0.000000 2.489546 7.508284 4.450781 3.127069 5.461962 1.535079 5.742131 7.055202 0.000000 4.884950 1.405192 2.598891 3.610567 1.394493 6.083028 2.282752 2.285050 6.657843 0.000000 2.463518 8.435155 4.939257 3.821896 6.295174 1.549071 7.074854 8.357426 2.529539 7.276184 0.000000 4.861244 3.620572 3.339681 3.714064 2.644193 5.697139 1.421091 2.464096 5.358780 3.688987 7.077191 0.000000 7.118779 2.554170 5.094905 5.722537 3.690381 8.019309 2.501256 1.412714 7.898954 3.671828 9.460848 2.885033 0.000000 2.916465 7.565044 4.453322 3.496391 5.450791 2.565037 5.556423 6.952780 1.417316 6.779016 3.317616 4.932337 7.708552 0.000000 3.737345 8.228831 5.570358 4.136637 6.385274 2.562434 6.503841 7.706782 1.416171 7.513935 3.403727 6.033652 8.409605 2.440064 0.000000 6.204823 4.177016 4.728068 5.050961 3.857874 6.919918 2.437734 2.799126 6.402836 4.650239 8.330166 1.408165 2.471465 5.921487 6.884439 0.000000 7.202342 3.766785 5.447640 5.906157 4.261448 7.977055 2.834778 2.411731 7.592492 4.643411 9.427873 2.469230 1.409848 7.239970 8.022321 1.427131 0.000000 4.300165 8.327988 5.566321 4.683281 6.360958 3.865465 6.173744 7.518830 2.457536 7.720238 4.548559 5.264219 8.053047 1.412421 2.819845 5.973346 7.351516 0.000000 4.897958 8.940135 6.499481 5.183146 7.182898 3.866281 7.043750 8.226113 2.459953 8.377731 4.613111 6.313199 8.731436 2.823553 1.414067 6.934241 8.128106 2.444500 0.000000 5.128624 8.989824 6.502114 5.415678 7.176213 4.379800 6.897047 8.142029 2.845823 8.475285 5.087283 5.961650 8.564428 2.451841 2.449916 6.499957 7.806423 1.415354 1.414064 0.000000 2.664203 4.381739 1.107690 2.159286 2.164676 4.042513 2.923779 4.209247 4.430962 3.364826 4.994084 3.256202 5.375752 4.095124 5.667323 4.634970 5.525753 5.131253 6.460931 6.236666 0.000000 2.738330 4.085187 1.109112 2.179693 2.152795 4.159510 3.521892 4.463951 5.056046 2.734428 5.001617 4.382344 5.834004 5.171059 6.220670 5.746645 6.352976 6.395063 7.274565 7.354337 1.776516 0.000000 2.102529 4.765087 2.183323 1.105292 2.790609 2.710102 3.077999 4.353145 2.747123 3.994431 4.179638 3.064330 5.326618 2.975408 3.599742 4.303048 5.282044 3.944847 4.439435 4.588476 2.515647 3.093063 0.000000 2.173966 4.506674 2.187848 1.118029 2.791421 2.852516 3.660864 4.611795 3.647282 3.491867 4.164700 4.248821 5.800336 4.323960 4.393869 5.490153 6.152026 5.476729 5.535849 6.004475 3.085824 2.536325 1.781169 0.000000 2.160354 7.092511 4.206231 2.730204 5.219747 1.120513 5.893829 7.016875 2.153367 6.087344 2.169808 6.010547 8.061918 3.432635 2.632996 7.180704 8.113701 4.597556 4.037545 4.843436 4.647779 4.463046 2.956423 2.619226 0.000000 1.029155 6.252787 2.695654 2.091302 4.126434 2.088958 5.194502 6.387462 3.369791 4.977727 2.529435 5.572235 7.646116 3.811479 4.585843 6.956237 7.870614 5.217750 5.810950 6.076545 2.937066 2.509025 2.979225 2.540856 2.611894 0.000000 5.118181 2.176012 3.012240 4.004449 2.246895 6.336372 3.352437 3.311411 7.126785 1.088964 7.391170 4.740380 4.654316 7.358985 8.017770 5.738059 5.703077 8.416435 9.002681 9.187392 3.852690 2.728907 4.614768 3.739103 6.278627 4.998308 0.000000 6.944290 1.017081 4.687514 5.570760 3.267236 8.035031 3.269000 2.155587 8.460224 2.159949 9.320626 4.549689 2.917991 8.564946 9.139300 4.935465 4.281353 9.327507 9.862280 9.953919 5.340243 4.888164 5.727122 5.321164 7.925023 7.104826 2.557011 0.000000 3.429307 9.296476 5.915592 4.672768 7.204800 2.196995 7.892864 9.164426 2.752053 8.191096 1.103279 7.803340 10.204321 3.676423 3.189620 8.981559 10.101794 4.686455 4.315143 4.955722 5.990088 6.038272 4.881795 4.915066 2.515396 3.591523 8.330645 10.177179 0.000000 2.743014 8.481097 5.041535 4.058724 6.416794 2.202675 7.379647 8.584893 3.499106 7.235048 1.107557 7.580891 9.781190 4.314482 4.341170 8.893165 9.898441 5.604751 5.626665 6.164627 5.221446 4.865524 4.657565 4.231326 2.510131 2.392120 7.185314 9.304840 1.790717 0.000000 2.700708 8.705645 5.040151 4.150613 6.469611 2.188354 7.209407 8.561616 2.804789 7.538479 1.104627 7.111262 9.648497 3.105882 3.868684 8.366296 9.540706 4.292887 4.875093 5.053469 4.855442 5.115689 4.465847 4.729367 3.093656 2.750711 7.695035 9.628001 1.790101 1.796539 0.000000 4.221356 4.477617 3.160071 3.323099 2.985914 4.980996 2.193201 3.466947 4.509058 4.256846 6.291926 1.096148 3.981108 3.922047 5.268589 2.177989 3.462110 4.236603 5.512216 5.050275 2.845177 4.249703 2.568149 4.073400 5.442587 5.012754 5.222511 5.456812 6.995541 6.889635 6.235850 0.000000 8.084534 2.901238 5.998741 6.659604 4.531299 8.989832 3.499225 2.196744 8.920549 4.223724 10.435556 3.981067 1.096046 8.782404 9.388408 3.467521 2.185150 9.128028 9.717331 9.595205 6.343825 6.639679 6.322504 6.631559 8.965180 8.561383 5.076855 2.878243 11.178994 10.705847 10.661146 5.077116 0.000000 2.578408 7.236800 3.902059 3.262996 5.026481 2.739661 5.260827 6.697267 2.162336 6.365640 3.350480 4.738088 7.544331 1.096109 3.424120 5.845323 7.156402 2.191917 3.919380 3.452978 3.350838 4.543111 2.962427 4.255017 3.761887 3.344775 6.902639 8.244845 3.969981 4.208727 2.902405 3.709030 8.625064 0.000000 4.063216 8.441840 5.942275 4.416754 6.717582 2.760279 6.938528 8.043355 2.177595 7.710630 3.519435 6.633704 8.784633 3.435451 1.097987 7.493279 8.516987 3.917797 2.178941 3.443166 6.216518 6.489543 4.025911 4.405639 2.389038 4.788672 8.121519 9.292383 3.152490 4.278289 4.239555 5.984475 9.703704 4.327794 0.000000 6.651543 5.271685 5.468580 5.645525 4.791339 7.226235 3.433284 3.894589 6.490588 5.691987 8.595744 2.171161 3.452419 5.867471 6.874178 1.095686 2.181794 5.662118 6.704752 6.112859 5.237937 6.530150 4.775663 6.171646 7.553092 7.480157 6.774739 6.026575 9.168755 9.267649 8.566935 2.505221 4.358091 5.878280 7.573953 0.000000 8.224631 4.698549 6.535460 6.947433 5.355726 8.931889 3.930458 3.410298 8.442300 5.681095 10.392292 3.452215 2.169552 8.050209 8.772098 2.184591 1.095887 8.013334 8.743055 8.372381 6.578061 7.447814 6.263368 7.181093 9.056517 8.925863 6.721542 5.074903 11.021798 10.906105 10.497450 4.353942 2.510786 8.024513 9.276665 2.498428 0.000000 4.950928 8.613571 5.933086 5.296885 6.675616 4.740740 6.380540 7.721985 3.448636 8.064256 5.339961 5.344785 8.171596 2.177311 3.916300 5.946224 7.365612 1.096466 3.438694 2.179774 5.321489 6.781040 4.563807 6.196433 5.561906 5.821590 8.808345 9.619915 5.553735 6.370217 4.905418 4.287257 9.254243 2.528177 5.014241 5.512882 7.967224 0.000000 5.853444 9.639507 7.428291 6.065574 8.019145 4.740041 7.817219 8.908964 3.450315 9.153611 5.436549 7.079682 9.325203 3.919738 2.179075 7.574367 8.693448 3.439555 1.096207 2.179841 7.462567 8.204465 5.307618 6.285855 4.723720 6.744948 9.781412 10.521976 4.989637 6.403182 5.792090 6.360999 10.262435 5.015491 2.506569 7.299779 9.228569 4.346751 0.000000 6.193753 9.721916 7.432061 6.416249 8.008670 5.475781 7.581809 8.771494 3.941888 9.312089 6.141059 6.516456 9.047028 3.445762 3.444177 6.857192 8.154184 2.183750 2.181755 1.096068 7.114875 8.329325 5.528451 7.008784 5.918391 7.147739 10.082074 10.674933 5.952595 7.228608 6.055907 5.638962 10.057492 4.362801 4.349304 6.310616 8.597766 2.514066 2.513581 0.000000 0.5409749 0.1767714 0.1426322 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= 236 236 236 236 236 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 11260 LenP2D= 35778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.58D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 236 236 236 236 236 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -805.934704706249 -806.041078110230 -0.106373403981 -806.237907772339 -0.196829662109 -805.830161907480 0.407745864859 -806.252725124326 -0.422563216846 -806.298992533903 -0.046267409577 -806.299249378099 -0.000256844196 -806.299274229869 -0.000024851770 -806.299282385048 -0.000008155179 -806.299181891232 0.000100493817 -806.299181970188 -0.000000078956 -806.299182177122 -0.000000206934 -806.299182279151 -0.000000102029 -806.299182289489 -0.000000010338 -806.299182290009 -0.000000000521 -806.299182290110 -0.000000000100 -806.299182290084 0.000000000026 -806.299182290 17 8.034543501852e+02 -4.740495797158e+03 1.697497515947e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391090. IVT= 194790 IEndB= 194790 NGot= 4160749568 MDV= 3742357119 LenX= 3742357119 LenY= 3742299078 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.85925282e-01 8.32592397e-01 8.89460679e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 7 7 6 6 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 -0.005348986 -0.012250811 -0.012844241 -0.027400422 0.001304089 0.022139540 0.009175564 0.005973772 -0.006728893 -0.018763489 0.007259428 -0.002149289 0.016125928 0.011418412 -0.008187058 0.010426596 0.005558695 -0.001984390 0.014417437 -0.009990996 -0.015263418 -0.022505910 -0.008753854 0.012861813 -0.003112038 0.036059825 -0.003579432 0.005883866 0.011818178 0.002302755 0.006091464 -0.000876289 -0.001890725 0.004812981 -0.003046816 -0.005384615 -0.005866896 -0.001161630 0.003589326 -0.002118197 -0.017159133 -0.017837182 0.006933164 -0.007004951 0.012657649 0.017250463 -0.000445645 -0.013551306 -0.017909887 -0.004142736 0.011347180 -0.002569587 -0.006795096 -0.008119226 0.006520873 -0.005719890 0.010354856 0.001090472 -0.014415829 0.001869039 0.003471513 -0.002472346 -0.005340174 0.001601982 0.007378851 -0.001299868 0.007315777 -0.005074810 -0.001807099 -0.004712946 0.001980844 0.014021500 0.003761779 0.000841766 0.015906756 -0.000098251 0.008673981 -0.005529219 0.003152719 0.004857377 -0.000389296 -0.004630955 0.001053518 0.003978398 0.004487480 -0.001207911 0.003515473 -0.000940512 0.007658016 -0.000357481 -0.001562601 -0.002607121 -0.004797380 0.005550513 0.000503485 -0.003823370 -0.006305648 -0.000367606 0.004588206 -0.003043221 0.008984668 -0.001458839 0.000980735 0.006103779 0.004342575 0.001056086 -0.004891688 -0.003478938 -0.003997250 -0.004585426 0.000583498 -0.002350672 -0.004329595 -0.004840111 0.002806182 -0.003209567 0.005633233 0.000323893 -0.006918939 0.000949753 0.036059825 0.008897717 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -806.320019830409 -806.320145025831 -0.000125195423 -806.320144682235 0.000000343596 -806.320118627973 0.000026054262 -806.320118638656 -0.000000010683 -806.320118909771 -0.000000271115 -806.320119007386 -0.000000097615 -806.320119019106 -0.000000011720 -806.320119019422 -0.000000000316 -806.320119019528 -0.000000000106 -806.320119019524 0.000000000003 -806.320119020 11 8.020493837066e+02 -4.687027017150e+03 1.671638648501e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391090. IVT= 194790 IEndB= 194790 NGot= 4160749568 MDV= 3742357119 LenX= 3742357119 LenY= 3742299078 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= 28920 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 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 O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.037182 -13.974587 -9.931068 -9.929260 -9.925609 -9.908648 -9.902223 -9.899608 -9.898731 -9.897539 -9.897237 -9.896293 -9.894882 -9.894459 -9.894236 -9.893343 -9.892852 -9.890730 -9.889272 -9.884357 -0.890246 -0.821750 -0.764906 -0.754646 -0.723380 -0.695662 -0.664471 -0.662074 -0.659117 -0.646247 -0.629065 -0.563062 -0.558485 -0.551104 -0.536562 -0.528906 -0.506306 -0.494252 -0.478033 -0.449634 -0.431081 -0.428571 -0.416792 -0.412317 -0.403321 -0.392357 -0.381096 -0.376184 -0.374186 -0.369945 -0.366769 -0.362163 -0.352435 -0.339182 -0.337937 -0.321913 -0.318673 -0.315402 -0.309295 -0.299541 -0.294012 -0.287409 -0.286717 -0.283589 -0.280188 -0.234780 -0.216904 -0.210511 -0.193727 -0.172490 -0.166501 -0.037679 -0.029266 -0.028925 -0.003882 0.030443 0.053509 0.072443 0.090008 0.099420 0.100809 0.108373 0.112818 0.115721 0.118355 0.127707 0.130237 0.137199 0.140757 0.144115 0.149774 0.153065 0.157717 0.158813 0.164281 0.169521 0.175221 0.175644 0.182339 0.188945 0.197901 0.201601 0.202535 0.215467 0.223243 0.224454 0.229526 0.231699 0.234879 0.250483 0.256733 0.265960 0.268962 0.277921 0.280190 0.285228 0.291121 0.293186 0.298945 0.306396 0.309005 0.328699 0.337203 0.346854 0.348950 0.351108 0.357893 0.361849 0.365041 0.367422 0.373530 0.376949 0.381299 0.382958 0.387045 0.393168 0.397567 0.403124 0.406476 0.410707 0.414942 0.423921 0.426645 0.432312 0.435561 0.440469 0.453946 0.461906 0.468885 0.474351 0.484860 0.491415 0.501973 0.515271 0.530774 0.534264 0.535635 0.549748 0.568574 0.576653 0.581574 0.589004 0.594190 0.609822 0.625516 0.626940 0.638064 0.644078 0.653443 0.673579 0.680568 0.701428 0.718405 0.729927 0.752127 0.767164 0.796997 0.817498 0.833896 0.853357 0.867579 0.887198 0.912115 0.916652 0.924647 0.933931 0.945251 0.950245 0.964314 0.980305 0.990332 1.003063 1.014269 1.032345 1.047129 1.076111 1.082229 1.092501 1.100029 1.106059 1.114765 1.122137 1.146926 1.151887 1.172553 1.179275 1.197798 1.207360 1.251591 1.266086 1.273138 1.293517 1.315095 1.341275 1.370489 1.402183 1.460036 1.482793 1.518032 1.559552 22.317815 22.331818 22.516069 22.537630 22.566473 22.581017 22.583730 22.589880 22.619807 22.651527 22.660059 22.676206 22.681587 22.693417 22.704920 22.756405 22.789809 22.804094 31.502095 31.533008 22.045434 22.048592 15.954197 15.959298 15.955643 15.958567 15.954990 15.955413 15.956026 15.955959 15.956280 15.954927 15.952974 15.954133 15.956768 15.956766 15.954957 15.954539 15.956286 15.956204 1.821629 1.703493 1.506770 1.554077 1.530684 1.542588 1.596512 1.619138 1.652595 1.585168 1.571284 1.464108 1.458549 1.508255 1.427080 1.539745 1.398663 1.367642 1.380052 1.036370 1.335399 1.279520 1.191542 1.273440 1.227310 1.240339 1.231048 1.260638 1.366526 1.277368 1.116258 1.196911 1.334455 1.279262 1.245667 1.204481 1.241531 1.118012 1.379863 1.230311 1.361903 1.221111 1.294991 1.425835 1.324233 1.179297 1.130260 1.208578 1.269537 1.377061 1.639652 1.419657 1.360377 1.424516 1.563279 1.595713 1.235781 1.163962 1.113329 1.508261 1.105996 1.158276 1.158838 1.237466 1.254295 1.602847 1.217550 1.217283 1.147560 1.175110 1.168932 1.369980 1.240835 1.149881 1.309007 1.227564 1.186212 1.205236 1.201963 1.261635 1.280562 1.202309 1.486668 1.288356 1.466161 1.091734 1.169527 1.418789 1.274432 1.228134 1.491094 1.227498 1.373685 1.459497 1.492382 1.417393 1.350156 1.531202 1.337201 1.501337 1.344509 1.724171 1.432127 1.515802 1.578311 1.889754 1.744044 1.959042 1.716258 1.814863 1.929397 1.697069 1.753978 1.797969 1.626763 1.863748 1.856608 1.706007 1.732622 1.927735 1.867554 2.086545 1.922115 1.945195 1.911396 1.866692 2.087378 2.141516 2.257857 2.402045 2.111809 2.099707 1.937738 2.046624 1.911151 1.864315 1.705815 1.939111 1.997170 1.839744 2.012403 2.079733 2.178507 2.271299 2.262174 2.990257 2.630955 2.655661 2.497505 2.009637 2.409411 2.522659 2.742622 2.859689 2.035782 2.379513 2.591600 2.479902 3.003661 2.574548 2.379342 2.924469 2.910156 2.877552 2.934654 2.938287 2.875768 2.938700 2.957973 2.860861 2.886816 2.948976 2.901245 2.905397 2.987308 2.970092 2.767811 2.654354 2.755133 2.760696 2.603112 2.726219 2.663546 2.662394 2.688650 2.545308 2.854106 2.602049 2.664929 2.745940 2.794746 2.789131 2.806027 2.974972 2.765120 2.887116 3.463418 3.266276 2.976654 3.520889 57.409176 57.408583 57.407579 57.411529 57.405977 57.406647 57.405920 57.402709 57.398209 57.396583 57.397230 57.394953 57.390123 57.397861 57.395823 57.390832 57.382526 57.381696 80.072538 80.072272 8.020493837066D+02 PT3179.300S 2017-05-14T18:54:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 N N C C 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 -0.298591 -0.374635 -0.581784 -0.405850 0.410345 -0.208276 0.120045 0.216316 0.497667 -0.468059 -0.745858 -0.420992 -0.371472 -0.397648 -0.471712 -0.258984 -0.220552 -0.237690 -0.233950 -0.252394 0.230732 0.194128 0.259173 0.204069 0.198061 0.242566 0.269201 0.301908 0.225060 0.205519 0.240941 0.235009 0.228317 0.288680 0.244308 0.225031 0.225577 0.228468 0.227347 0.229979 0.00000 -9.90865 -9.90222 -9.89961 -9.89873 -9.89754 -9.89724 -9.89629 -9.89488 -9.89446 -9.89424 -9.89334 -9.89285 -9.89073 -9.88927 -9.88436 -0.89025 -0.82175 -0.76491 -0.75465 -0.72338 -0.69566 -0.66447 -0.66207 -0.65912 -0.64625 -0.62907 -0.56306 -0.55849 -0.55110 -0.53656 -0.52891 -0.50631 -0.49425 -0.47803 -0.44963 -0.43108 -0.42857 -0.41679 -0.41232 -0.40332 -0.39236 -0.38110 -0.37618 -0.37419 -0.36995 -0.36677 -0.36216 -0.35244 -0.33918 -0.33794 -0.32191 -0.31867 -0.31540 -0.30929 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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 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 1 N 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 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 1.15935 0.83100 0.82809 0.79491 0.89844 1.00322 1.14531 0.07732 0.19336 0.40858 1.15912 0.83117 0.82525 0.72322 1.01714 0.97471 1.13099 0.19786 0.13499 0.41387 1.17424 0.81416 0.72002 0.67910 0.86151 0.91762 0.90192 0.10852 0.20503 0.17923 1.17434 0.81422 0.73149 0.63689 0.79931 0.94160 0.88414 0.01458 0.23034 0.15338 1.17430 0.81400 0.74457 0.38212 0.89232 0.88424 0.83623 -0.09653 -0.19032 0.15635 1.17436 0.81406 0.72802 0.61964 0.81777 0.87203 0.89907 0.00976 0.11132 0.15822 1.17431 0.81383 0.74855 0.48756 0.87868 0.92201 0.82469 -0.07164 -0.05153 0.16435 1.17433 0.81396 0.75965 0.31123 0.91917 0.83306 0.84015 -0.00300 -0.04429 0.17062 1.17443 0.81394 0.75883 0.39089 0.78048 0.89636 0.89751 0.16544 -0.15831 -0.20323 1.17435 0.81415 0.75051 0.53183 0.82443 0.93400 0.83825 0.12312 0.21723 0.24436 1.17426 0.81426 0.72576 0.69957 0.88476 0.90031 0.91939 0.18723 0.19442 0.23266 1.17437 0.81401 0.74968 0.56132 0.91256 0.90885 0.79353 0.19466 0.05423 0.24061 1.17433 0.81416 0.74564 0.52938 0.90613 0.90590 0.81903 0.17429 0.03857 0.24594 1.17438 0.81402 0.75152 0.55190 0.78490 0.91888 0.90962 0.23465 0.04924 0.19042 1.17439 0.81406 0.75046 0.55689 0.78779 0.91560 0.91037 0.23852 0.10140 0.19947 1.17440 0.81416 0.75152 0.52496 0.88312 0.92814 0.79687 0.02992 0.13682 0.22109 1.17441 0.81419 0.75361 0.52557 0.89062 0.91929 0.79131 0.06470 0.07493 0.20918 1.17442 0.81414 0.75459 0.52681 0.77792 0.91635 0.90866 0.21645 0.02015 0.12307 1.17442 0.81415 0.75539 0.52033 0.78177 0.91365 0.90724 0.23274 0.03245 0.08960 1.17442 0.81418 0.75478 0.53435 0.78147 0.93020 0.89055 0.21320 0.14527 0.00739 0.50972 0.26313 0.51406 0.29394 0.51623 0.24171 0.51347 0.28138 0.51512 0.28827 0.50726 0.24549 0.51544 0.21831 0.49454 0.20357 0.51027 0.25810 0.51106 0.28384 0.50867 0.25534 0.51545 0.24660 0.51518 0.26018 0.51133 0.21779 0.51624 0.25370 0.51635 0.26412 0.51633 0.26424 0.51651 0.26122 0.51652 0.26174 0.51623 0.25881 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 N N C C 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 -0.339581 -0.408319 -0.561347 -0.380287 0.402724 -0.204261 0.109218 0.225127 0.483644 -0.452242 -0.732606 -0.403806 -0.353381 -0.379552 -0.448938 -0.260997 -0.217803 -0.232567 -0.221757 -0.245808 0.227151 0.191998 0.242060 0.205143 0.196608 0.247250 0.266251 0.301894 0.231637 0.205102 0.235989 0.237950 0.224645 0.270877 0.230059 0.219528 0.219430 0.222266 0.221741 0.224961 0.00000 -4.57117168e-01 9.76472183e-01 5.31559936e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1619 2.4819 1.3511 3.0554 -106.3893 -102.4844 -119.3501 -5.8521 -4.0162 3.7813 3.0186 6.9236 -9.9422 -5.8521 -4.0162 3.7813 -145.5464 -4.3619 8.1744 -16.3405 35.4983 71.5971 8.8590 -7.8153 3.3552 -12.8789 -7005.0717 -2121.1122 -493.1070 18.7983 -64.8141 75.9467 34.5598 122.9315 22.3351 -1424.4633 -1308.3745 -480.7956 29.4150 4.9799 14.2190 0 -806.320119 5.511E-9 3.439E-5 2.244275,5.1475059,-7.391781,-4.3508586,-2.9859155,2.8113113 C01 [X(C18H20N2)] -0.4571172 0.9764722 0.5315599 @ -0.000006639 0.000045245 -0.000128693 -0.000044972 0.000001869 -0.000098794 0.000002866 -0.000001206 -0.000004025 -0.000157076 -0.000032948 0.000095668 -0.000011631 0.000014665 -0.000048906 0.000134141 -0.000074651 0.000069627 -0.000003558 0.000007445 0.000009395 0.000021051 0.000005413 0.000047257 0.000018552 0.000037343 0.000089202 0.000038927 -0.000010078 0.000109928 -0.000025360 0.000033954 0.000004237 0.000001471 -0.000012158 -0.000006716 0.000005058 -0.000011315 0.000011760 0.000016259 -0.000039881 -0.000068286 -0.000023986 0.000007993 -0.000010507 0.000015273 0.000002777 -0.000005621 -0.000010871 0.000009336 0.000011491 -0.000016848 0.000032415 -0.000010220 0.000004011 -0.000021610 -0.000014843 0.000005171 0.000000112 0.000033104 0.000018245 -0.000005670 -0.000007252 -0.000006498 -0.000006681 0.000000781 0.000015207 0.000015435 -0.000015923 0.000031373 0.000000750 -0.000028774 -0.000005592 0.000009844 -0.000030852 -0.000003398 0.000017013 0.000004274 -0.000004023 -0.000002125 -0.000015512 0.000002154 -0.000001651 0.000006149 0.000001290 -0.000006717 -0.000007948 -0.000003630 -0.000010053 0.000000878 0.000000910 -0.000001349 -0.000002450 0.000003287 0.000004147 0.000002726 -0.000001970 -0.000002159 -0.000003087 -0.000014739 0.000001369 0.000013902 0.000002424 0.000004271 -0.000005945 -0.000003443 -0.000001901 0.000004397 -0.000000360 -0.000001691 -0.000003800 0.000007442 -0.000003907 0.000002584 -0.000005861 -0.000004014 -0.000000226 0.000005342 0.000000370 0.000001022 244.2059999999999 AuxInfo=1/0/N:11,20,18,19,16,17,14,15,12,13,3,4,10,6,9,5,7,8,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3/rA:40NNCCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s1;s5;s2s7;s6;s2s5;s6;s7;s8;s9;s9;s12;s13s16;s14;s15;s18s19;s3;s3;s4;s4;s6;s1;s10;s2;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000045603 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H20N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.2059999999999 0 1 AuxInfo=1/0/N:11,20,18,19,16,17,14,15,12,13,3,4,10,6,9,5,7,8,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3/rA:40NNCCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s1;s5;s2s7;s6;s2s5;s6;s7;s8;s9;s9;s12;s13s16;s14;s15;s18s19;s3;s3;s4;s4;s6;s1;s10;s2;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27551.inp" -scrdir="/scratch/" chk=000045603-Freq.chk nprocshared=8 mem=31GB #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 000045603 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 14 14 12 12 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000195 0.000047 0.096271 0.027374 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.790422e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1407.0188858222 240 560 240 71 71 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 40 40 40 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 0 244.2059999999999 AuxInfo=1/0/N:11,20,18,19,16,17,14,15,12,13,3,4,10,6,9,5,7,8,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3/rA:40NNCCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s1;s5;s2s7;s6;s2s5;s6;s7;s8;s9;s9;s12;s13s16;s14;s15;s18s19;s3;s3;s4;s4;s6;s1;s10;s2;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.029871 0.000000 2.489085 3.756630 0.000000 1.477935 4.648704 1.550027 0.000000 3.842038 2.291558 1.508728 2.553185 0.000000 1.480811 7.133519 3.853334 2.506639 5.051811 0.000000 4.680277 2.284431 2.648452 3.348843 1.455971 5.707675 0.000000 5.957091 1.399803 3.803698 4.553219 2.337304 6.967659 1.440914 0.000000 2.489546 7.508284 4.450780 3.127069 5.461962 1.535079 5.742131 7.055202 0.000000 4.884949 1.405192 2.598892 3.610567 1.394492 6.083028 2.282752 2.285050 6.657842 0.000000 2.463517 8.435155 4.939256 3.821896 6.295174 1.549070 7.074853 8.357426 2.529538 7.276183 0.000000 4.861243 3.620572 3.339681 3.714064 2.644194 5.697138 1.421091 2.464096 5.358780 3.688987 7.077191 0.000000 7.118779 2.554170 5.094905 5.722537 3.690381 8.019309 2.501256 1.412714 7.898954 3.671827 9.460848 2.885034 0.000000 2.916465 7.565044 4.453322 3.496391 5.450791 2.565037 5.556423 6.952780 1.417316 6.779016 3.317615 4.932337 7.708552 0.000000 3.737345 8.228831 5.570358 4.136637 6.385275 2.562434 6.503841 7.706782 1.416171 7.513935 3.403727 6.033652 8.409605 2.440064 0.000000 6.204823 4.177016 4.728068 5.050961 3.857874 6.919918 2.437734 2.799125 6.402836 4.650239 8.330165 1.408165 2.471466 5.921487 6.884439 0.000000 7.202342 3.766784 5.447640 5.906157 4.261449 7.977056 2.834778 2.411731 7.592492 4.643410 9.427873 2.469231 1.409848 7.239971 8.022321 1.427132 0.000000 4.300165 8.327987 5.566321 4.683280 6.360958 3.865465 6.173744 7.518829 2.457537 7.720238 4.548559 5.264218 8.053047 1.412421 2.819844 5.973345 7.351516 0.000000 4.897958 8.940135 6.499481 5.183146 7.182899 3.866282 7.043751 8.226113 2.459953 8.377731 4.613110 6.313200 8.731437 2.823554 1.414067 6.934241 8.128107 2.444500 0.000000 5.128624 8.989825 6.502115 5.415679 7.176214 4.379801 6.897048 8.142029 2.845824 8.475285 5.087283 5.961650 8.564429 2.451841 2.449916 6.499957 7.806423 1.415355 1.414065 0.000000 2.664203 4.381739 1.107690 2.159286 2.164676 4.042512 2.923779 4.209246 4.430962 3.364825 4.994083 3.256202 5.375753 4.095124 5.667323 4.634971 5.525753 5.131252 6.460932 6.236667 0.000000 2.738330 4.085187 1.109112 2.179693 2.152794 4.159510 3.521892 4.463951 5.056046 2.734428 5.001617 4.382344 5.834003 5.171059 6.220671 5.746644 6.352976 6.395062 7.274565 7.354338 1.776515 0.000000 2.102528 4.765087 2.183323 1.105291 2.790610 2.710102 3.077999 4.353146 2.747123 3.994431 4.179637 3.064330 5.326619 2.975408 3.599742 4.303048 5.282045 3.944846 4.439435 4.588476 2.515647 3.093063 0.000000 2.173966 4.506674 2.187848 1.118029 2.791421 2.852516 3.660865 4.611795 3.647282 3.491867 4.164700 4.248822 5.800336 4.323961 4.393870 5.490153 6.152026 5.476730 5.535849 6.004476 3.085824 2.536325 1.781170 0.000000 2.160354 7.092512 4.206231 2.730204 5.219747 1.120513 5.893830 7.016875 2.153366 6.087345 2.169808 6.010547 8.061918 3.432635 2.632996 7.180704 8.113702 4.597555 4.037545 4.843436 4.647779 4.463047 2.956423 2.619226 0.000000 1.029156 6.252787 2.695654 2.091302 4.126434 2.088958 5.194502 6.387461 3.369790 4.977727 2.529435 5.572235 7.646116 3.811479 4.585844 6.956237 7.870614 5.217750 5.810950 6.076546 2.937066 2.509025 2.979225 2.540856 2.611894 0.000000 5.118181 2.176012 3.012240 4.004449 2.246894 6.336371 3.352437 3.311411 7.126785 1.088964 7.391169 4.740380 4.654316 7.358985 8.017770 5.738059 5.703077 8.416434 9.002681 9.187392 3.852690 2.728907 4.614768 3.739102 6.278627 4.998308 0.000000 6.944290 1.017081 4.687515 5.570761 3.267235 8.035031 3.269000 2.155587 8.460223 2.159949 9.320626 4.549690 2.917991 8.564947 9.139300 4.935465 4.281353 9.327506 9.862280 9.953920 5.340243 4.888164 5.727122 5.321164 7.925023 7.104826 2.557011 0.000000 3.429307 9.296476 5.915592 4.672768 7.204800 2.196995 7.892864 9.164426 2.752053 8.191096 1.103279 7.803339 10.204321 3.676423 3.189620 8.981558 10.101794 4.686455 4.315143 4.955722 5.990088 6.038272 4.881795 4.915066 2.515396 3.591523 8.330645 10.177179 0.000000 2.743014 8.481098 5.041535 4.058725 6.416794 2.202675 7.379648 8.584893 3.499106 7.235048 1.107557 7.580891 9.781190 4.314482 4.341170 8.893165 9.898442 5.604751 5.626664 6.164627 5.221446 4.865524 4.657565 4.231326 2.510131 2.392120 7.185314 9.304840 1.790716 0.000000 2.700709 8.705645 5.040151 4.150613 6.469611 2.188354 7.209407 8.561616 2.804789 7.538479 1.104627 7.111262 9.648498 3.105882 3.868684 8.366296 9.540706 4.292886 4.875092 5.053469 4.855442 5.115690 4.465847 4.729368 3.093656 2.750712 7.695036 9.628001 1.790101 1.796539 0.000000 4.221357 4.477617 3.160072 3.323099 2.985914 4.980997 2.193201 3.466946 4.509059 4.256846 6.291926 1.096147 3.981108 3.922047 5.268589 2.177989 3.462109 4.236603 5.512217 5.050275 2.845178 4.249703 2.568149 4.073401 5.442588 5.012755 5.222511 5.456812 6.995541 6.889635 6.235851 0.000000 8.084534 2.901238 5.998741 6.659603 4.531299 8.989831 3.499225 2.196744 8.920548 4.223724 10.435556 3.981067 1.096046 8.782404 9.388408 3.467520 2.185149 9.128027 9.717332 9.595205 6.343825 6.639679 6.322504 6.631559 8.965180 8.561382 5.076855 2.878243 11.178993 10.705848 10.661146 5.077116 0.000000 2.578409 7.236800 3.902060 3.262996 5.026482 2.739662 5.260827 6.697267 2.162336 6.365640 3.350479 4.738088 7.544331 1.096108 3.424120 5.845322 7.156402 2.191916 3.919380 3.452978 3.350839 4.543111 2.962427 4.255017 3.761887 3.344776 6.902639 8.244845 3.969981 4.208727 2.902405 3.709030 8.625064 0.000000 4.063216 8.441840 5.942274 4.416754 6.717582 2.760279 6.938528 8.043355 2.177595 7.710630 3.519435 6.633704 8.784633 3.435451 1.097987 7.493279 8.516987 3.917797 2.178941 3.443167 6.216518 6.489543 4.025911 4.405639 2.389037 4.788672 8.121519 9.292384 3.152490 4.278289 4.239555 5.984475 9.703704 4.327794 0.000000 6.651543 5.271684 5.468580 5.645525 4.791339 7.226235 3.433284 3.894589 6.490587 5.691986 8.595744 2.171161 3.452420 5.867471 6.874178 1.095686 2.181795 5.662117 6.704752 6.112859 5.237937 6.530149 4.775663 6.171646 7.553092 7.480156 6.774738 6.026575 9.168755 9.267649 8.566935 2.505220 4.358091 5.878280 7.573953 0.000000 8.224631 4.698549 6.535460 6.947432 5.355726 8.931889 3.930458 3.410297 8.442300 5.681094 10.392291 3.452215 2.169552 8.050209 8.772098 2.184591 1.095887 8.013333 8.743055 8.372381 6.578061 7.447813 6.263369 7.181093 9.056517 8.925863 6.721541 5.074903 11.021798 10.906105 10.497450 4.353941 2.510786 8.024512 9.276665 2.498428 0.000000 4.950929 8.613571 5.933086 5.296886 6.675616 4.740741 6.380540 7.721984 3.448637 8.064256 5.339961 5.344785 8.171596 2.177311 3.916300 5.946224 7.365612 1.096467 3.438695 2.179774 5.321490 6.781040 4.563807 6.196433 5.561906 5.821591 8.808345 9.619915 5.553735 6.370218 4.905419 4.287257 9.254243 2.528177 5.014241 5.512882 7.967223 0.000000 5.853443 9.639507 7.428291 6.065574 8.019146 4.740041 7.817219 8.908964 3.450315 9.153610 5.436549 7.079682 9.325204 3.919738 2.179074 7.574367 8.693449 3.439555 1.096207 2.179840 7.462567 8.204465 5.307618 6.285855 4.723719 6.744948 9.781412 10.521976 4.989637 6.403182 5.792090 6.360999 10.262435 5.015490 2.506569 7.299779 9.228569 4.346751 0.000000 6.193753 9.721916 7.432061 6.416248 8.008671 5.475781 7.581809 8.771493 3.941888 9.312089 6.141058 6.516456 9.047028 3.445762 3.444176 6.857191 8.154185 2.183750 2.181755 1.096067 7.114875 8.329325 5.528451 7.008784 5.918390 7.147739 10.082074 10.674933 5.952595 7.228608 6.055906 5.638962 10.057491 4.362800 4.349303 6.310616 8.597765 2.514066 2.513580 0.000000 C18H20N2 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 0 244.2059999999999 AuxInfo=1/0/N:11,20,18,19,16,17,14,15,12,13,3,4,10,6,9,5,7,8,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3/rA:40NNCCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s1;s5;s2s7;s6;s2s5;s6;s7;s8;s9;s9;s12;s13s16;s14;s15;s18s19;s3;s3;s4;s4;s6;s1;s10;s2;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5409750 0.1767714 0.1426322 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= 12880 NPrTT= 65460 LenC2= 11260 LenP2D= 35778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.58D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 236 236 236 236 236 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -805.990948205811 -806.083125602304 -0.092177396493 -806.254854718428 -0.171729116124 -805.797975356491 0.456879361937 -806.266728208126 -0.468752851635 -806.319521382280 -0.052793174154 -806.319995999721 -0.000474617440 -806.320062298134 -0.000066298413 -806.320067245967 -0.000004947833 -806.320097830832 -0.000030584866 -806.320097944375 -0.000000113542 -806.320098098443 -0.000000154068 -806.320098276344 -0.000000177901 -806.320098285479 -0.000000009135 -806.320098286143 -0.000000000664 -806.320098286295 -0.000000000153 -806.320098286269 0.000000000027 -806.320098286 17 8.020495438131e+02 -4.687027556155e+03 1.671639028233e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391490. IVT= 195190 IEndB= 195190 NGot= 4160749568 MDV= 3742356719 LenX= 3742356719 LenY= 3742298678 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= 28920 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 4160748924 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425208093. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 5.23D+02 1.19D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 9.50D+01 2.23D+00. 120 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 6.34D-01 7.13D-02. 120 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 1.57D-04 9.28D-04. 69 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 2.55D-08 1.47D-05. 5 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 2.09D-12 9.72D-08. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 1.17D-15 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 556 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.371 -2.906 247.470 6.606 -7.255 144.274 330.758 -26.501 493.671 22.901 -28.930 287.128 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2456.500S 2017-05-14T19:00:12.000+02:00 -14.03718 -13.97459 -9.93107 -9.92926 -9.92560 -9.90864 -9.90222 -9.89961 -9.89872 -9.89753 -9.89723 -9.89629 -9.89487 -9.89445 -9.89423 -9.89334 -9.89285 -9.89073 -9.88927 -9.88436 -0.89024 -0.82175 -0.76491 -0.75464 -0.72338 -0.69566 -0.66447 -0.66207 -0.65911 -0.64625 -0.62906 -0.56306 -0.55848 -0.55110 -0.53656 -0.52890 -0.50630 -0.49425 -0.47803 -0.44964 -0.43108 -0.42857 -0.41679 -0.41232 -0.40332 -0.39235 -0.38109 -0.37618 -0.37418 -0.36994 -0.36676 -0.36216 -0.35243 -0.33918 -0.33794 -0.32191 -0.31867 -0.31540 -0.30929 -0.29954 -0.29401 -0.28741 -0.28671 -0.28359 -0.28019 -0.23478 -0.21690 -0.21051 -0.19373 -0.17249 -0.16650 -0.03768 -0.02926 -0.02892 -0.00388 0.03045 0.05351 0.07244 0.09001 0.09942 0.10081 0.10837 0.11282 0.11572 0.11836 0.12771 0.13024 0.13720 0.14076 0.14412 0.14977 0.15307 0.15772 0.15882 0.16428 0.16953 0.17522 0.17565 0.18234 0.18895 0.19791 0.20161 0.20255 0.21548 0.22324 0.22447 0.22954 0.23171 0.23488 0.25049 0.25674 0.26598 0.26898 0.27793 0.28021 0.28527 0.29113 0.29319 0.29896 0.30641 0.30904 0.32872 0.33721 0.34686 0.34897 0.35111 0.35790 0.36186 0.36505 0.36743 0.37353 0.37694 0.38130 0.38298 0.38705 0.39318 0.39761 0.40313 0.40650 0.41070 0.41497 0.42394 0.42663 0.43231 0.43558 0.44048 0.45395 0.46191 0.46889 0.47435 0.48487 0.49143 0.50197 0.51528 0.53079 0.53428 0.53565 0.54976 0.56858 0.57665 0.58157 0.58900 0.59420 0.60983 0.62552 0.62694 0.63807 0.64408 0.65344 0.67359 0.68058 0.70144 0.71841 0.72993 0.75213 0.76717 0.79700 0.81750 0.83389 0.85336 0.86759 0.88720 0.91212 0.91666 0.92465 0.93395 0.94525 0.95026 0.96433 0.98031 0.99034 1.00306 1.01428 1.03236 1.04713 1.07614 1.08224 1.09250 1.10003 1.10607 1.11477 1.12217 1.14694 1.15189 1.17255 1.17927 1.19783 1.20735 1.25160 1.26609 1.27315 1.29352 1.31510 1.34127 1.37049 1.40219 1.46005 1.48279 1.51803 1.55954 22.31782 22.33182 22.51608 22.53763 22.56648 22.58102 22.58374 22.58989 22.61981 22.65153 22.66006 22.67621 22.68159 22.69342 22.70492 22.75641 22.78981 22.80410 31.50210 31.53301 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 N N C C 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 -0.339597 -0.408411 -0.561350 -0.380227 0.402761 -0.204371 0.109283 0.225193 0.483632 -0.452175 -0.732504 -0.403872 -0.353396 -0.379604 -0.448873 -0.260994 -0.217820 -0.232528 -0.221785 -0.245842 0.227138 0.191998 0.242054 0.205126 0.196634 0.247251 0.266221 0.301899 0.231636 0.205095 0.235978 0.237937 0.224645 0.270876 0.230045 0.219523 0.219442 0.222247 0.221757 0.224980 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 N N C C C C C C C C C C C C C C C C C C -0.092346 -0.106511 -0.142214 0.066953 0.402761 -0.007738 0.109283 0.225193 0.483632 -0.185954 -0.059796 -0.165935 -0.128751 -0.108728 -0.218828 -0.041471 0.001622 -0.010280 -0.000028 -0.020862 0.00000 5.34089573e-01 -9.35085554e-01 5.34184336e-01 2.06370654e+02 -2.90556628e+00 2.47469609e+02 6.60589410e+00 -7.25545605e+00 1.44274063e+02 -8.2230 -2.7712 -0.0007 -0.0006 -0.0005 4.6319 11.8285 18.2544 34.8347 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.6560 18.0734 34.8168 54.4901 60.4705 110.6405 133.4184 158.8241 187.1798 209.4330 218.2414 238.0746 243.8678 257.0110 307.8436 358.1931 405.8993 422.7160 439.4052 464.3411 473.9226 496.6563 535.8232 545.9895 572.8182 575.5706 591.4984 616.1263 633.3428 663.7807 708.7824 731.2051 747.8231 748.5657 756.5287 770.6139 771.4545 791.3482 804.3491 850.8918 859.9674 867.2608 922.8086 928.5892 931.3827 970.4022 982.4892 987.2988 992.2660 999.3377 1011.1911 1018.7384 1023.9035 1032.2430 1068.3611 1071.3479 1083.1873 1094.3821 1119.1040 1134.2286 1145.4543 1164.4991 1168.5133 1174.4093 1181.1340 1222.6562 1234.2578 1248.1308 1271.3890 1278.5502 1292.4634 1301.5456 1312.2717 1342.9156 1349.8801 1368.6468 1380.7252 1388.3059 1390.5193 1420.6379 1440.4912 1450.9522 1459.4710 1468.5610 1470.7003 1472.4848 1481.9398 1485.4052 1494.6445 1565.4146 1587.2764 1594.5824 1612.6255 1631.5824 2842.1858 2875.7272 2969.7289 2975.2850 3018.7345 3041.3241 3070.5848 3096.9017 3107.5643 3119.6374 3121.2355 3128.5956 3132.6876 3142.5532 3143.7597 3159.0020 3160.8969 3217.1463 3436.1451 3614.6659 4.8730 4.8633 3.8271 3.9120 4.4223 2.4106 3.1888 2.9668 3.6204 1.8411 3.9099 2.4704 1.7141 3.5509 3.4953 4.7228 2.8637 2.8598 3.7240 3.3770 3.5017 1.2310 4.7229 3.1140 3.0940 3.0168 3.1732 6.2095 3.2363 1.8595 1.7574 3.8111 1.7146 2.2835 3.4656 3.0439 1.9403 1.4227 1.4509 1.4801 1.2531 5.0009 1.7564 1.4418 1.3833 1.2994 1.4161 2.8406 3.1468 1.3369 2.0635 2.0423 2.0998 2.9540 2.3068 1.9108 2.4438 1.5664 1.9463 1.6772 2.9385 1.1770 1.0699 1.1542 1.2553 1.9338 2.0936 1.4823 1.3118 1.4307 1.5218 1.4427 1.5971 1.4484 1.7738 1.4598 1.2139 4.8551 5.1547 2.3864 2.1143 1.1969 4.1013 1.1150 1.3230 1.0750 3.0441 1.6475 1.0848 6.3065 6.2110 6.1568 6.1583 6.8680 1.0815 1.0718 1.0604 1.0371 1.0933 1.0949 1.0976 1.0999 1.0873 1.0858 1.0848 1.0891 1.0911 1.0953 1.0953 1.1013 1.1001 1.0982 1.0744 1.0808 0.0003 0.0009 0.0027 0.0068 0.0095 0.0174 0.0334 0.0441 0.0747 0.0476 0.1097 0.0825 0.0601 0.1382 0.1952 0.3570 0.2780 0.3011 0.4236 0.4290 0.4634 0.1789 0.7989 0.5469 0.5981 0.5888 0.6541 1.3888 0.7648 0.4827 0.5202 1.2005 0.5650 0.7539 1.1686 1.0650 0.6804 0.5249 0.5531 0.6314 0.5460 2.2162 0.8813 0.7325 0.7070 0.7210 0.8054 1.6314 1.8255 0.7866 1.2431 1.2488 1.2970 1.8545 1.5513 1.2922 1.6894 1.1053 1.4361 1.2712 2.2716 0.9404 0.8608 0.9379 1.0318 1.7032 1.8791 1.3606 1.2493 1.3779 1.4978 1.4400 1.6204 1.5390 1.9043 1.6111 1.3634 5.5134 5.8723 2.8376 2.5849 1.4846 5.1472 1.4168 1.6860 1.3733 3.9389 2.1417 1.4278 9.1054 9.2197 9.2236 9.4358 10.7720 5.1473 5.2222 5.5100 5.4091 5.8701 5.9669 6.0971 6.2153 6.1863 6.2260 6.2265 6.2806 6.3087 6.3729 6.3781 6.4753 6.4761 6.6969 7.4738 8.3204 0.1819 0.1366 0.1841 0.7340 0.2433 2.2618 1.0119 0.2515 1.6227 1.4400 7.5008 1.1912 2.4028 1.5655 0.9657 0.4815 0.1104 10.2508 7.2493 2.0962 0.6644 103.2829 9.7162 24.7695 13.6467 12.9160 7.7119 0.3027 2.7997 39.7795 62.1185 0.6974 77.2514 39.6320 2.5297 13.1358 43.6305 9.6670 11.8680 0.3865 0.6837 1.0866 0.5871 8.8211 3.0586 0.0185 1.2301 2.6633 3.0876 2.9976 7.9448 7.9454 8.1522 5.2949 5.6814 9.7016 9.4406 37.9149 1.0739 11.8074 45.2457 14.3776 0.6873 14.4070 13.6909 9.6788 9.2675 3.7812 17.3864 5.4651 5.0893 8.1203 13.0728 19.4912 21.5022 0.6427 19.7916 8.0548 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