Gaussian 09 GINC-KIMIK2022 CBGUSER 000218495 EM64L-G09RevD.01 29-Nov-2017 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 274.21209999999985 0 1 AuxInfo=1/0/N:13,22,20,16,19,15,21,8,14,18,6,12,17,10,7,11,5,9,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.3,19.2/rA:41ONNN2CCC3CC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;;s6s7;s3s5s7;s7;s3s10;s5;s6;s10;s11;s12;s1s14;s4s12;s15s17;s16;s4s20;s1;s5;s6;s8;s8;s2;s3;s13;s13;s13;s14;s15;s16;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20727.inp" -scrdir="/scratch/" chk=000218495.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 000218495 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 14 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 15.9949146 14.0030740 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R43 R44 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 12 12 13 13 13 14 14 15 15 16 16 17 18 19 20 20 21 22 22 22 17 22 5 6 27 9 11 28 18 21 9 12 23 8 13 24 8 9 10 25 26 11 14 15 16 18 29 30 31 17 32 19 33 20 34 19 35 36 21 37 38 39 40 41 1.3823 1.4466 1.5003 1.4999 1.0266 1.4002 1.4096 1.0001 1.3566 1.3586 1.5051 1.5134 1.1295 1.555 1.5306 1.1221 1.4824 1.3954 1.4352 1.1077 1.1089 1.4387 1.4104 1.4123 1.4016 1.4102 1.0993 1.0951 1.0952 1.3841 1.0822 1.3767 1.0867 1.3966 1.0921 1.4325 1.0975 1.0885 1.4047 1.0874 1.0961 1.0937 1.0975 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 17 5 5 6 9 9 11 18 2 2 2 9 9 12 2 2 2 8 8 13 8 8 9 6 6 6 7 7 25 3 3 5 7 7 11 3 3 10 5 5 16 6 6 6 29 29 30 10 10 17 11 11 19 12 12 20 1 1 14 4 4 12 15 15 17 16 16 21 4 4 20 1 1 1 39 39 40 1 2 2 2 3 3 3 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 6 27 27 11 28 28 21 9 12 23 12 23 23 8 13 24 13 24 24 9 10 10 7 25 26 25 26 26 5 7 7 11 14 14 10 15 15 16 18 18 29 30 31 30 31 31 17 32 32 19 33 33 20 34 34 14 19 19 12 35 35 17 36 36 21 37 37 20 38 38 39 40 41 40 41 41 117.606 113.0295 109.9353 110.063 107.8183 126.061 126.1082 118.1836 111.3685 108.676 106.2339 112.7556 107.8289 109.7667 113.1807 108.1788 106.8865 110.728 108.4007 109.3482 122.7279 129.758 107.514 109.9759 109.7166 110.8144 110.8003 109.865 105.5952 125.8543 109.8974 124.1996 106.761 133.5896 119.6494 108.0067 129.9965 121.9968 121.901 119.825 118.2555 110.7263 111.0976 112.5852 107.5551 106.9785 107.6629 117.0701 119.6994 123.2305 117.7899 120.724 121.4861 119.4432 120.2159 120.3407 125.7162 110.8211 123.4627 122.7618 116.0015 121.2354 120.0311 121.9158 118.0531 118.7587 120.7286 120.5123 122.5875 115.9909 121.4214 110.3314 101.8509 110.3337 111.0235 111.8655 111.0114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 22 22 17 17 17 6 6 6 27 27 27 5 5 5 27 27 27 11 11 28 28 9 9 28 28 21 21 18 18 2 2 12 12 23 23 2 2 9 9 23 23 2 2 2 13 13 13 24 24 24 2 2 2 8 8 8 24 24 24 9 9 9 10 10 10 8 8 10 10 8 8 9 9 7 7 14 14 7 7 11 11 3 3 10 10 5 5 18 18 5 5 16 16 10 10 32 32 11 11 33 33 12 12 34 34 1 1 14 14 16 16 37 37 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 17 17 22 22 22 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 18 18 21 21 9 9 9 9 9 9 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 21 21 21 21 14 19 39 40 41 9 12 23 9 12 23 8 13 24 8 13 24 5 7 5 7 10 15 10 15 12 35 20 38 3 7 3 7 3 7 16 18 16 18 16 18 7 25 26 7 25 26 7 25 26 29 30 31 29 30 31 29 30 31 6 25 26 6 25 26 3 5 3 5 11 14 11 14 3 15 3 15 17 32 17 32 19 33 19 33 20 34 20 34 4 35 4 35 1 19 1 19 17 36 17 36 21 37 21 37 15 36 15 36 4 38 4 38 0.466 -179.6001 -62.238 179.8138 61.8787 -41.2044 -166.003 75.9476 82.2103 -42.5883 -160.6377 60.0087 -176.9084 -59.2558 -63.3354 59.7475 177.4001 -178.0705 -0.5312 3.159 -179.3017 0.3825 -179.7463 179.1522 -0.9765 -0.6545 178.922 -0.0827 -179.9273 -169.5799 13.2179 -47.1007 135.6971 74.241 -102.9612 85.322 -93.0842 -38.6552 142.9386 -158.8899 22.704 -45.6286 -167.7452 76.0386 -167.2911 70.5923 -45.6239 72.7608 -49.3558 -165.572 53.3257 172.7752 -66.3801 177.8845 -62.6661 58.1787 -62.7362 56.7133 177.558 17.5375 139.0088 -104.694 -162.5408 -41.0695 75.2277 -179.5979 -2.0092 0.4652 178.0539 179.8506 -0.1501 -0.2184 179.7808 -0.1015 -179.9851 179.8991 0.0155 179.9947 0.0421 -0.006 -179.9587 -179.8885 0.0534 -0.033 179.909 -179.4314 0.7281 -1.0012 179.1583 179.6653 0.1105 1.2015 -178.3534 179.9412 0.0152 -0.1079 179.9661 0.0409 179.9773 -179.9006 0.0358 0.3242 -179.9159 -179.8355 -0.0756 -179.9696 0.0915 -0.0339 -179.9728 0.2406 -179.923 -179.5198 0.3165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 246 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= 14535 NPrTT= 74439 LenC2= 12580 LenP2D= 40025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.27D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00293 0.00563 0.00609 0.01075 0.01146 0.01216 0.01436 0.01603 0.01711 0.01741 0.01815 0.01912 0.01925 0.01981 0.02017 0.02036 0.02050 0.02072 0.02087 0.02091 0.02117 0.02137 0.02152 0.02208 0.02215 0.02364 0.02682 0.03437 0.03949 0.04624 0.04946 0.05508 0.05589 0.05736 0.06016 0.06383 0.07024 0.09001 0.09047 0.09977 0.10093 0.10574 0.14596 0.14860 0.15881 0.15968 0.15982 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16045 0.16072 0.16151 0.16889 0.18375 0.20187 0.22007 0.22524 0.22886 0.23190 0.23474 0.23607 0.23724 0.24031 0.24491 0.24938 0.25855 0.26711 0.29385 0.29898 0.30613 0.30751 0.31370 0.31399 0.31635 0.32410 0.32733 0.32890 0.33801 0.33923 0.33985 0.34032 0.34113 0.34231 0.34325 0.34387 0.34450 0.34603 0.35043 0.35111 0.35169 0.35447 0.35969 0.37681 0.39409 0.40083 0.40947 0.41425 0.42112 0.42973 0.43280 0.43581 0.43748 0.44599 0.45057 0.45266 0.47663 0.47845 0.49839 0.51399 0.51856 0.52811 RFO step: Lambda=-7.78091416D-08. 1 2 0.00113408 0.00000071 0.00000043 0.00000011 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 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2.66760 2.76054 2.83123 2.82088 1.95090 2.65333 2.65357 1.92351 2.57939 2.58376 2.86733 2.88856 2.10272 2.95470 2.90546 2.09619 2.85324 2.63926 2.73923 2.09577 2.10045 2.71906 2.68886 2.66893 2.67811 2.68028 2.08461 2.08864 2.09337 2.66456 2.06723 2.65504 2.07023 2.67005 2.07144 2.70053 2.07313 2.06731 2.67171 2.06861 2.07118 2.09466 2.07921 2.09469 2.04376 2.00023 1.92727 1.93851 1.90107 2.18607 2.19518 2.04460 1.92584 1.90082 1.86263 1.99418 1.89856 1.87670 1.97088 1.90250 1.85253 1.95278 1.87764 1.90372 2.13288 2.27984 1.86997 1.91471 1.90750 1.90737 1.93385 1.94387 1.85542 2.19183 1.90956 2.18045 1.86964 2.32474 2.08878 1.87442 2.28287 2.12590 2.13560 2.09362 2.05257 1.93009 1.93449 1.93358 1.89856 1.88634 1.87921 2.06194 2.09623 2.12501 2.05854 2.12578 2.09886 2.08071 2.09382 2.10865 2.17224 1.98945 2.12150 2.16606 2.02298 2.09413 2.10971 2.11580 2.05768 2.07238 2.11440 2.09641 2.15004 2.02140 2.11175 1.94476 1.83861 1.94518 1.91336 1.90769 1.91307 -0.00028 3.14062 -1.06752 -3.14110 1.06863 -0.71726 -2.91934 1.34269 1.48761 -0.71447 -2.73562 1.05616 -3.04519 -0.99693 -1.14288 1.03895 3.08721 -3.10182 -0.01378 0.08225 -3.11289 0.00784 -3.13420 3.10668 -0.03536 -0.00663 3.12930 0.00214 -3.14105 -2.99827 0.20493 -0.84968 2.35352 1.24717 -1.83282 1.59545 -1.48802 -0.56662 2.63309 -2.67564 0.52407 -0.78437 -2.90791 1.35149 -2.93863 1.22101 -0.80278 1.25392 -0.86962 -2.89341 1.01866 3.12570 -1.07244 -3.07217 -0.96512 1.11992 -0.99690 1.11014 -3.08800 0.28786 2.39554 -1.82614 -2.81518 -0.70750 1.35400 -3.09706 -0.00859 0.01391 3.10239 3.09855 -0.03615 -0.00890 3.13958 0.00068 -3.14052 3.13649 -0.00470 3.13794 -0.00624 0.00392 -3.14025 -3.13848 0.00064 0.00261 -3.14145 -3.08734 0.05895 -0.00257 -3.13946 3.09310 -0.04261 0.00691 -3.12880 3.13953 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0.00006 0.00005 -0.00001 -0.00003 -0.00003 -0.00014 -0.00004 0.00011 -0.00002 0.00013 -0.00011 0.00002 -0.00001 -0.00004 -0.00009 -0.00014 -0.00028 -0.00016 -0.00069 -0.00082 -0.00071 0.00061 0.00068 0.00064 0.00119 0.00125 0.00122 0.00113 0.00016 0.00083 -0.00014 -0.00053 -0.00015 -0.00022 0.00015 -0.00004 0.00006 -0.00001 0.00001 -0.00087 0.00025 -0.00079 0.00033 -0.00082 0.00030 0.00150 0.00153 0.00137 0.00141 0.00138 0.00142 -0.00114 -0.00131 -0.00143 -0.00105 -0.00123 -0.00134 -0.00122 -0.00140 -0.00151 -0.00104 -0.00119 -0.00115 -0.00126 -0.00141 -0.00137 -0.00102 -0.00117 -0.00113 0.00122 0.00154 0.00164 0.00108 0.00140 0.00150 0.00015 -0.00081 0.00027 -0.00070 -0.00046 -0.00003 -0.00059 -0.00016 0.00068 0.00035 0.00033 -0.00001 -0.00049 -0.00036 -0.00002 0.00010 -0.00038 -0.00025 0.00004 0.00017 0.00004 0.00005 0.00000 0.00001 0.00002 -0.00008 0.00005 -0.00006 0.00016 0.00001 0.00003 -0.00011 -0.00004 0.00003 -0.00017 -0.00009 -0.00005 -0.00013 -0.00006 -0.00014 -0.00011 -0.00019 0.00002 -0.00006 0.00006 0.00004 0.00014 0.00012 2.66753 2.76063 2.83129 2.82108 1.95100 2.65332 2.65355 1.92356 2.57930 2.58386 2.86732 2.88853 2.10264 2.95464 2.90541 2.09617 2.85332 2.63934 2.73923 2.09575 2.10045 2.71898 2.68889 2.66896 2.67809 2.68035 2.08460 2.08867 2.09337 2.66460 2.06727 2.65492 2.07024 2.67013 2.07145 2.70057 2.07315 2.06736 2.67165 2.06862 2.07118 2.09470 2.07918 2.09473 2.04359 2.00000 1.92707 1.93837 1.90106 2.18611 2.19517 2.04453 1.92590 1.90080 1.86257 1.99427 1.89854 1.87663 1.97061 1.90246 1.85254 1.95300 1.87774 1.90370 2.13276 2.28001 1.86992 1.91458 1.90780 1.90713 1.93391 1.94382 1.85549 2.19181 1.90956 2.18042 1.86966 2.32479 2.08871 1.87445 2.28274 2.12599 2.13576 2.09349 2.05254 1.92975 1.93445 1.93369 1.89864 1.88654 1.87920 2.06197 2.09619 2.12502 2.05848 2.12574 2.09896 2.08070 2.09388 2.10860 2.17235 1.98940 2.12144 2.16614 2.02307 2.09396 2.10977 2.11594 2.05747 2.07237 2.11435 2.09647 2.15008 2.02139 2.11171 1.94473 1.83847 1.94513 1.91347 1.90767 1.91320 -0.00039 3.14064 -1.06753 -3.14114 1.06855 -0.71740 -2.91962 1.34253 1.48692 -0.71529 -2.73633 1.05677 -3.04451 -0.99629 -1.14170 1.04020 3.08843 -3.10069 -0.01362 0.08308 -3.11303 0.00732 -3.13435 3.10646 -0.03521 -0.00667 3.12936 0.00213 -3.14104 -2.99914 0.20518 -0.85047 2.35386 1.24634 -1.83252 1.59695 -1.48649 -0.56525 2.63450 -2.67426 0.52549 -0.78551 -2.90923 1.35006 -2.93969 1.21978 -0.80412 1.25270 -0.87102 -2.89492 1.01762 3.12451 -1.07359 -3.07343 -0.96654 1.11855 -0.99792 1.10897 -3.08913 0.28908 2.39708 -1.82450 -2.81410 -0.70611 1.35550 -3.09691 -0.00940 0.01418 3.10169 3.09809 -0.03619 -0.00949 3.13942 0.00136 -3.14017 3.13681 -0.00471 3.13745 -0.00660 0.00390 -3.14015 -3.13886 0.00039 0.00265 -3.14128 -3.08730 0.05900 -0.00257 -3.13945 3.09312 -0.04269 0.00695 -3.12886 3.13969 -0.00130 0.00060 -3.14039 0.00005 3.13984 -3.13924 0.00055 -0.00148 3.14100 3.13536 -0.00534 3.14142 0.00158 -0.00071 -3.14056 0.00181 -3.13812 -3.14066 0.00259 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000012 0.005725 0.001134 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.940726e-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 R43 R44 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 12 12 13 13 13 14 14 15 15 16 16 17 18 19 20 20 21 22 22 22 17 22 5 6 27 9 11 28 18 21 9 12 23 8 13 24 8 9 10 25 26 11 14 15 16 18 29 30 31 17 32 19 33 20 34 19 35 36 21 37 38 39 40 41 1.4116 1.4608 1.4982 1.4927 1.0324 1.4041 1.4042 1.0179 1.365 1.3673 1.5173 1.5286 1.1127 1.5636 1.5375 1.1093 1.5099 1.3966 1.4495 1.109 1.1115 1.4389 1.4229 1.4123 1.4172 1.4183 1.1031 1.1053 1.1078 1.41 1.0939 1.405 1.0955 1.4129 1.0962 1.4291 1.0971 1.094 1.4138 1.0947 1.096 1.1084 1.1003 1.1085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 17 5 5 6 9 9 11 18 2 2 2 9 9 12 2 2 2 8 8 13 8 8 9 6 6 6 7 7 25 3 3 5 7 7 11 3 3 10 5 5 16 6 6 6 29 29 30 10 10 17 11 11 19 12 12 20 1 1 14 4 4 12 15 15 17 16 16 21 4 4 20 1 1 1 39 39 40 1 2 2 2 3 3 3 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 6 27 27 11 28 28 21 9 12 23 12 23 23 8 13 24 13 24 24 9 10 10 7 25 26 25 26 26 5 7 7 11 14 14 10 15 15 16 18 18 29 30 31 30 31 31 17 32 32 19 33 33 20 34 34 14 19 19 12 35 35 17 36 36 21 37 37 20 38 38 39 40 41 40 41 41 117.0987 114.605 110.4242 111.0684 108.9236 125.2528 125.7744 117.147 110.3426 108.9092 106.7208 114.2583 108.7794 107.5268 112.9232 109.005 106.1424 111.8862 107.581 109.0753 122.2048 130.6254 107.1412 109.7047 109.292 109.2841 110.8015 111.3753 106.3075 125.5825 109.4098 124.9308 107.1227 133.1977 119.6785 107.3964 130.7988 121.8049 122.361 119.9555 117.6036 110.5858 110.8382 110.7857 108.7794 108.0791 107.6707 118.1403 120.1052 121.7544 117.9456 121.7985 120.2558 119.2158 119.9669 120.8167 124.4599 113.9873 121.5528 124.1061 115.9085 119.9846 120.8775 121.2261 117.8962 118.7384 121.1463 120.1154 123.1879 115.8178 120.9942 111.4263 105.3446 111.4506 109.6273 109.3028 109.6109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 22 22 17 17 17 6 6 6 27 27 27 5 5 5 27 27 27 11 11 28 28 9 9 28 28 21 21 18 18 2 2 12 12 23 23 2 2 9 9 23 23 2 2 2 13 13 13 24 24 24 2 2 2 8 8 8 24 24 24 9 9 9 10 10 10 8 8 10 10 8 8 9 9 7 7 14 14 7 7 11 11 3 3 10 10 5 5 18 18 5 5 16 16 10 10 32 32 11 11 33 33 12 12 34 34 1 1 14 14 16 16 37 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 17 17 22 22 22 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 18 18 21 21 9 9 9 9 9 9 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 21 21 21 14 19 39 40 41 9 12 23 9 12 23 8 13 24 8 13 24 5 7 5 7 10 15 10 15 12 35 20 38 3 7 3 7 3 7 16 18 16 18 16 18 7 25 26 7 25 26 7 25 26 29 30 31 29 30 31 29 30 31 6 25 26 6 25 26 3 5 3 5 11 14 11 14 3 15 3 15 17 32 17 32 19 33 19 33 20 34 20 34 4 35 4 35 1 19 1 19 17 36 17 36 21 37 21 37 15 36 15 36 4 38 4 -0.0159 179.9442 -61.1645 -179.9716 61.2282 -41.0959 -167.2658 76.9303 85.234 -40.9359 -156.7397 60.5137 -174.4766 -57.1199 -65.4824 59.5274 176.8841 -177.7213 -0.7893 4.7127 -178.3554 0.4494 -179.5763 177.9995 -2.0261 -0.3798 179.2956 0.1229 -179.9687 -171.7883 11.7418 -48.6831 134.847 71.4573 -105.0126 91.4128 -85.2571 -32.465 150.8652 -153.3029 30.0272 -44.9412 -166.6112 77.4345 -168.3713 69.9587 -45.9956 71.8443 -49.8257 -165.78 58.3646 179.0893 -61.4464 -176.0221 -55.2974 64.1669 -57.1182 63.6065 -176.9293 16.4933 137.2543 -104.6303 -161.2978 -40.5368 77.5787 -177.4486 -0.492 0.7971 177.7537 177.534 -2.0714 -0.5102 179.8844 0.0387 -179.9385 179.7076 -0.2695 179.7907 -0.3574 0.2248 -179.9234 -179.8215 0.0368 0.1497 -179.992 -176.8914 3.3778 -0.1472 -179.878 177.2215 -2.4413 0.3956 -179.2672 179.8817 -0.0754 0.0324 -179.9248 0.0054 179.8976 -179.8552 0.037 -0.0818 179.9737 179.6466 -0.2978 179.9968 0.101 -0.0419 -179.9376 0.1005 -179.8034 -179.9545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.21209999999985 AuxInfo=1/0/N:13,22,20,16,19,15,21,8,14,18,6,12,17,10,7,11,5,9,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.3,19.2/rA:41ONNN2CCC3CC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;;s6s7;s3s5s7;s7;s3s10;s5;s6;s10;s11;s12;s1s14;s4s12;s15s17;s16;s4s20;s1;s5;s6;s8;s8;s2;s3;s13;s13;s13;s14;s15;s16;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.896926 0.000000 5.519691 3.821781 0.000000 10.510140 4.502485 5.120224 0.000000 7.431014 1.500258 2.587355 3.796463 0.000000 7.246988 1.499935 4.189372 5.963317 2.502245 0.000000 5.047636 2.861436 2.288585 6.140498 2.563899 2.488068 0.000000 5.785197 2.550324 3.703935 6.683518 3.043176 1.555024 1.482368 0.000000 5.950209 2.482249 1.400157 4.869260 1.505090 2.811452 1.395442 2.526144 0.000000 3.698907 4.270932 2.304481 7.036641 3.738308 3.875939 1.435173 2.641656 2.283060 0.000000 4.123072 4.703493 1.409574 6.485126 3.731204 4.695410 2.306632 3.763722 2.270505 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6.099252 6.674466 4.217946 5.436273 4.609772 2.816520 2.388095 6.735343 7.959838 2.480811 1.376708 6.534006 1.432502 7.905659 0.000000 9.198060 4.478334 4.423603 2.423790 3.820283 5.824131 5.376072 6.040016 4.322056 6.040089 5.517847 2.416476 6.710285 7.285744 6.388670 1.396587 7.910565 2.755903 7.536278 0.000000 10.331894 4.955972 5.200906 1.358603 4.273666 6.410942 6.279512 6.895145 5.082977 7.042864 6.449934 2.761426 7.257301 8.364653 7.327848 2.410686 9.004513 2.329604 8.564730 1.404714 0.000000 1.446599 8.155994 6.392279 11.250610 7.944820 7.298637 5.413646 5.793825 6.542892 4.271193 5.069093 8.924517 8.072502 2.865078 4.842034 8.762229 2.420086 10.244978 3.664972 9.938130 11.101621 0.000000 7.864906 2.115150 2.985876 3.985682 1.129458 2.850953 3.160593 3.608954 2.140543 4.247957 4.150977 2.173039 4.163912 5.585380 5.423787 3.442969 6.525516 2.640109 6.480577 4.572571 4.750860 8.402640 0.000000 7.399804 2.118213 4.293034 6.214795 2.713874 1.122140 2.833868 2.186075 3.035214 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5.824115 8.183867 9.320552 8.044591 10.094605 8.227417 4.359491 4.176688 10.415264 2.527455 0.000000 2.132055 7.822354 6.405072 11.113831 7.770579 7.009073 5.212591 5.455567 6.413072 4.223225 5.180508 8.719500 7.696768 2.861551 5.149081 8.466501 2.772556 10.107049 4.095000 9.659261 10.891925 1.108446 8.367426 7.337978 5.059690 5.286772 7.836635 7.298167 8.769537 7.404293 7.686540 2.371613 6.146105 7.482541 10.516832 4.497069 9.742412 11.838510 0.000000 2.048227 9.266387 7.438443 12.460377 9.075551 8.408076 6.527203 6.896951 7.649375 5.366799 6.097678 10.070139 9.168059 3.953046 5.729112 9.871900 3.332847 11.428598 4.430085 11.066262 12.275473 1.100271 9.540368 8.565991 6.378035 6.899161 9.394740 8.258074 10.206231 8.800115 9.280602 3.675412 6.603836 8.912998 11.785909 4.458490 11.156918 13.223671 1.805152 0.000000 2.132366 7.866472 6.405281 11.356668 7.762007 6.878959 5.213452 5.440130 6.416235 4.225393 5.181672 8.916288 7.627295 2.862517 5.150427 8.929088 2.773387 10.224413 4.096258 10.226887 11.335001 1.108462 8.135890 6.938042 4.783167 5.600550 8.109335 7.305079 8.627013 7.204072 7.868303 2.372793 6.146884 8.063281 10.464477 4.497673 10.476943 12.345108 1.808215 1.804982 0.000000 0.4971463 0.1538752 0.1251569 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= 249 249 249 249 249 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 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= 14535 NPrTT= 74439 LenC2= 12529 LenP2D= 39777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.44D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 248 249 249 249 249 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -935.221854435675 -935.334357969070 -0.112503533395 -935.476553699811 -0.142195730741 -935.479700847734 -0.003147147922 -935.528917423884 -0.049216576151 -935.531031914199 -0.002114490315 -935.531124758389 -0.000092844190 -935.531164756650 -0.000039998261 -935.531169033992 -0.000004277343 -935.531266575209 -0.000097541217 -935.531267054761 -0.000000479552 -935.531266963956 0.000000090805 -935.531267248577 -0.000000284621 -935.531267260479 -0.000000011902 -935.531267260901 -0.000000000422 -935.531267261007 -0.000000000106 -935.531267261023 -0.000000000016 -935.531267261 17 9.315651063826e+02 -5.587576049249e+03 2.015169128866e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.06624547e-01 -3.70604965e-01 -6.62826907e-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 41 8 7 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 -0.012472794 0.003140422 -0.001962585 -0.008405014 0.000282744 0.008338367 -0.016547504 -0.015942339 -0.006269472 0.011189362 0.001372379 0.005430340 0.002110246 -0.004636185 0.010220590 0.003025012 -0.003904140 0.000299875 0.001910449 0.010466667 0.003230320 -0.002078524 -0.008442149 -0.000714236 -0.002894493 -0.003110164 -0.001214552 0.010132623 0.010351412 0.003675113 0.003230732 0.001825894 0.001749487 0.000296607 -0.005383275 0.013538733 0.004801931 -0.003984108 0.007105424 0.006173038 -0.007260410 -0.000134898 0.020574062 0.000408305 0.004453765 -0.008227445 -0.001056622 -0.005225904 -0.005977151 0.022146225 0.003656361 0.001835788 0.000800901 0.000096883 -0.009740627 -0.006771552 -0.003668218 0.003694093 0.004580335 -0.007156980 0.004883366 0.002869110 -0.000374909 -0.008223431 0.011324313 0.000754625 0.002303235 0.002057883 -0.009785237 0.001476827 0.001486363 -0.008026923 -0.000122269 -0.001452513 0.001126427 0.002451749 -0.003223585 -0.001563923 0.001829252 0.000124800 -0.005613233 0.009391005 0.012248812 0.004286885 0.002823260 -0.000214751 0.002344260 -0.005849727 -0.003765091 0.000894055 -0.000568926 0.002623534 -0.007813312 -0.004228151 -0.006662948 -0.002481326 0.000962614 0.006088120 0.001591997 -0.003213007 0.000055712 -0.000380349 -0.001501229 0.000139247 -0.000289565 -0.002951041 0.001437183 -0.000267343 0.000279509 0.002656651 -0.004275344 -0.000290911 0.000231863 -0.000044229 0.001915130 -0.006671493 -0.006905303 -0.003641068 -0.007268981 -0.002380018 -0.000356573 -0.008968569 0.003754352 0.022146225 0.006136162 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -935.539188041458 -935.539204242951 -0.000016201493 -935.539204191505 0.000000051446 -935.539204381320 -0.000000189815 -935.539204403731 -0.000000022411 -935.539204407374 -0.000000003642 -935.539204407506 -0.000000000133 -935.539204407485 0.000000000021 -935.539204407544 -0.000000000059 -935.539204408 9 9.308847311871e+02 -5.557860230334e+03 2.000700226183e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 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 V V V V V V V V V V V -18.781873 -14.039783 -14.004500 -13.988443 -9.953874 -9.952860 -9.944436 -9.942437 -9.940831 -9.932989 -9.932962 -9.932880 -9.932156 -9.930358 -9.924841 -9.906468 -9.902853 -9.899690 -9.897797 -9.896258 -9.896175 -9.886246 -0.956527 -0.896379 -0.870090 -0.838420 -0.763228 -0.748186 -0.723372 -0.714570 -0.686900 -0.676074 -0.664177 -0.635253 -0.622422 -0.605223 -0.579052 -0.565331 -0.544522 -0.534955 -0.527199 -0.502615 -0.484959 -0.475025 -0.459822 -0.450702 -0.434341 -0.427274 -0.417603 -0.411592 -0.405017 -0.401813 -0.397435 -0.388143 -0.380011 -0.369808 -0.364360 -0.361759 -0.360237 -0.352761 -0.349624 -0.347938 -0.339570 -0.332163 -0.319089 -0.312701 -0.308122 -0.299151 -0.294612 -0.272861 -0.266094 -0.250298 -0.243091 -0.239980 -0.205807 -0.181661 -0.176589 -0.171233 -0.069147 -0.059085 -0.041069 -0.000517 0.025973 0.048528 0.056110 0.066172 0.071308 0.088553 0.092778 0.098784 0.100168 0.106425 0.117391 0.119985 0.122551 0.126528 0.130114 0.134499 0.140185 0.146319 0.148165 0.153288 0.156468 0.169305 0.172121 0.177847 0.180801 0.185884 0.188101 0.195233 0.201138 0.206058 0.208515 0.210871 0.213756 0.229995 0.236488 0.238918 0.240667 0.254046 0.258736 0.266726 0.269968 0.271164 0.276763 0.282859 0.284311 0.294234 0.300223 0.301997 0.307103 0.313641 0.319571 0.330432 0.331363 0.336311 0.342119 0.343506 0.349677 0.354745 0.362590 0.366146 0.367995 0.372108 0.381144 0.382587 0.390201 0.395246 0.398665 0.404148 0.411206 0.411807 0.414432 0.424919 0.427845 0.430898 0.443630 0.453404 0.469488 0.473342 0.484506 0.490963 0.502897 0.508735 0.520864 0.528402 0.535642 0.541789 0.555246 0.577206 0.587327 0.597427 0.602960 0.608066 0.622179 0.635944 0.641280 0.651566 0.653223 0.655326 0.675476 0.693220 0.712270 0.724887 0.735201 0.747790 0.776901 0.793331 0.797343 0.814493 0.824580 0.833332 0.852027 0.862658 0.873998 0.888890 0.911042 0.920689 0.926481 0.946976 0.956780 0.968622 0.979569 0.989272 0.997056 1.005852 1.015512 1.038769 1.055444 1.056197 1.070783 1.078438 1.098913 1.104653 1.118531 1.124006 1.137022 1.147204 1.151344 1.181386 1.198233 1.210383 1.226113 1.241087 1.269970 1.277460 1.300739 1.344434 1.365191 1.405537 1.452257 1.469445 1.498152 1.533083 1.633780 1.808666 22.310958 22.378169 22.494281 22.519137 22.524140 22.554371 22.576567 22.581551 22.614900 22.639375 22.643581 22.665074 22.675731 22.705820 22.723470 22.736784 22.774026 22.835008 31.511735 31.533022 31.540659 41.571787 29.116585 22.044803 22.046625 22.048195 15.957396 15.957055 15.958377 15.955838 15.954264 15.953877 15.960017 15.953585 15.953694 15.954462 15.955038 15.955247 15.952362 15.956542 15.953637 15.955125 15.953147 15.956300 2.534038 1.790743 1.818026 1.699021 1.586126 1.652632 1.620871 1.632712 1.612268 1.708454 1.655257 1.590312 1.473706 1.641495 1.532537 1.570341 1.489070 1.617721 1.533091 1.425067 1.252768 1.133639 1.643966 1.425299 1.332287 1.434753 1.339286 1.321248 1.144716 1.269331 1.228152 1.175862 1.260199 1.304135 1.248979 1.371427 1.192939 1.348465 1.413739 1.247160 1.247411 1.399588 1.372001 1.362879 1.421560 1.202002 1.583407 2.068995 1.317419 1.513098 1.347072 1.191106 1.873605 1.584236 1.573330 1.660650 1.620175 1.480129 1.489532 1.733394 1.580827 1.699629 1.528516 1.792415 1.167710 1.119905 1.157482 1.149636 1.303526 1.274617 1.290817 1.316639 1.453080 1.430028 1.421233 1.291943 1.409445 1.228657 1.552890 1.156651 1.573977 1.405647 1.211921 1.403050 1.243093 1.606192 1.360122 1.495742 1.885503 1.380324 1.431650 1.692412 1.393821 1.531129 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6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85936 0.94475 0.90363 1.04146 1.10195 1.28494 0.26424 0.28551 0.45295 1.15944 0.83084 0.83944 0.78143 1.09778 0.92596 0.99668 0.36031 0.15007 0.15285 1.15910 0.83111 0.81940 0.75876 0.98313 0.99339 1.14817 0.16999 0.17184 0.43853 1.15981 0.83030 0.89433 0.74458 1.10936 0.85460 0.94446 0.23654 0.13639 0.08771 1.17429 0.81392 0.72047 0.70612 0.87623 0.81313 0.92857 0.05441 0.04421 0.19150 1.17439 0.81414 0.73111 0.55391 0.80823 0.84441 0.92280 0.04187 0.00520 0.21118 1.17425 0.81388 0.73642 0.43240 0.88737 0.89672 0.84244 -0.08064 -0.04560 0.20114 1.17426 0.81413 0.72014 0.65801 0.89228 0.87501 0.90977 0.16376 0.13121 0.18084 1.17432 0.81385 0.74699 0.39610 0.92938 0.80783 0.84188 -0.06741 0.00850 0.20487 1.17429 0.81377 0.74542 0.48088 0.91811 0.89098 0.81829 -0.06654 -0.14868 0.18943 1.17428 0.81394 0.75510 0.31621 0.81276 0.94448 0.84708 0.01853 -0.04625 0.18644 1.17439 0.81389 0.75312 0.41360 0.89818 0.82346 0.86610 -0.12372 0.06863 -0.10487 1.17424 0.81428 0.72493 0.70053 0.92500 0.87422 0.91114 0.23060 0.16133 0.21489 1.17425 0.81400 0.73713 0.57461 0.90250 0.91855 0.83058 0.12872 0.20802 0.29109 1.17433 0.81414 0.74482 0.53352 0.90831 0.91984 0.80383 0.03678 0.15187 0.25348 1.17441 0.81400 0.75539 0.55247 0.93543 0.80478 0.86712 0.15324 0.14416 0.12816 1.17446 0.81398 0.77129 0.33066 0.75833 0.94591 0.82403 0.00064 -0.10581 0.17775 1.17442 0.81402 0.76285 0.56273 0.87610 0.80911 0.89765 0.17279 0.20370 0.22423 1.17434 0.81413 0.74757 0.55905 0.91912 0.90305 0.80266 0.07547 0.12083 0.23419 1.17440 0.81413 0.75584 0.51531 0.90104 0.82342 0.88836 -0.05389 0.19863 0.18019 1.17444 0.81419 0.76919 0.50393 0.93468 0.80902 0.83269 0.17678 0.18639 0.13710 1.17435 0.81432 0.74779 0.68435 0.93289 0.76405 0.93849 0.20892 0.09361 0.17806 0.51203 0.25923 0.51749 0.25086 0.51144 0.27453 0.51139 0.28106 0.50321 0.23890 0.49210 0.19904 0.50938 0.24678 0.51016 0.27853 0.51005 0.28894 0.51516 0.23774 0.51515 0.25184 0.51270 0.21358 0.51594 0.22799 0.51164 0.24100 0.51345 0.25382 0.51609 0.23943 0.51202 0.27100 0.51338 0.24457 0.51200 0.27081 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 N 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 -0.271132 -0.294799 -0.473433 0.001926 -0.322859 -0.107249 0.141629 -0.519423 0.143695 0.184045 0.177432 0.417220 -0.731164 -0.579455 -0.340927 -0.329137 0.308758 -0.497610 -0.350422 -0.197435 -0.338419 -0.536823 0.228736 0.231651 0.214027 0.207554 0.257890 0.308867 0.243844 0.211313 0.201014 0.247094 0.233015 0.273723 0.256072 0.247360 0.232722 0.244481 0.216974 0.242052 0.217191 0.00000 -5.86106151e-01 -3.21171078e-01 -5.95400334e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4897 -0.8163 -1.5134 2.2751 -148.1106 -118.6865 -125.7486 13.3591 -3.0082 1.0803 -17.2621 12.1621 5.0999 13.3591 -3.0082 1.0803 -161.5817 49.1488 7.3288 -7.0118 -37.0896 -58.1697 21.8448 12.3468 3.2335 -26.7878 -8836.4363 -2502.0411 -504.1337 386.5798 -109.6852 46.4991 62.2946 -33.0541 34.0272 -1776.0034 -1431.9175 -497.2268 -30.4422 -78.8682 49.7538 0 -935.5392044 3.88E-9 2.232E-5 -12.8339208,9.0422341,3.7916867,9.9321872,-2.236538,0.8031497 C01 [X(C18H19N3O1)] -0.5861062 -0.3211711 -0.5954003 @ -0.000041631 0.000042867 0.000006364 0.000065100 -0.000001451 -0.000000144 -0.000021149 0.000004115 -0.000019203 0.000013720 -0.000033216 0.000055782 -0.000012910 0.000002070 0.000035721 -0.000062769 -0.000036563 0.000019782 -0.000060196 -0.000009596 0.000018557 0.000004488 -0.000039257 0.000018491 0.000028493 0.000029042 -0.000046233 0.000007002 0.000014892 -0.000014230 -0.000015087 -0.000034520 0.000028954 -0.000011318 -0.000024561 0.000042471 0.000038759 -0.000023731 -0.000008658 0.000053595 -0.000007093 0.000009094 -0.000006705 0.000002580 0.000006477 -0.000008530 -0.000003579 -0.000008385 -0.000013302 0.000022043 0.000000082 0.000024804 0.000029788 -0.000046856 0.000047685 -0.000036963 0.000005984 0.000029439 0.000015107 0.000001234 -0.000043359 0.000012167 -0.000034789 -0.000017458 -0.000010956 -0.000004325 0.000001785 -0.000003158 -0.000024749 0.000005912 0.000002312 -0.000001672 -0.000003962 0.000012014 -0.000016818 0.000027904 0.000008619 -0.000003275 -0.000003593 0.000014087 -0.000036555 0.000012263 0.000009575 0.000004925 -0.000006647 0.000031222 0.000009786 -0.000014544 0.000004228 -0.000007371 -0.000014108 0.000000300 -0.000008973 -0.000003475 -0.000006122 -0.000004251 -0.000005032 0.000001488 0.000000637 -0.000006153 0.000011043 0.000002176 -0.000010486 -0.000007198 0.000011252 -0.000017476 0.000007536 0.000000519 -0.000001917 -0.000002834 -0.000001233 -0.000000348 0.000000702 -0.000001055 0.000014258 -0.000006570 -0.000008270 0.000013332 0.000021653 0.000008876 0.000013612 -0.000012080 0.000009877 274.21209999999985 AuxInfo=1/0/N:13,22,20,16,19,15,21,8,14,18,6,12,17,10,7,11,5,9,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.3,19.2/rA:41ONNN2CCC3CC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;;s6s7;s3s5s7;s7;s3s10;s5;s6;s10;s11;s12;s1s14;s4s12;s15s17;s16;s4s20;s1;s5;s6;s8;s8;s2;s3;s13;s13;s13;s14;s15;s16;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000218495 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H19N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.21209999999985 0 1 AuxInfo=1/0/N:13,22,20,16,19,15,21,8,14,18,6,12,17,10,7,11,5,9,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.3,19.2/rA:41ONNN2CCC3CC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;;s6s7;s3s5s7;s7;s3s10;s5;s6;s10;s11;s12;s1s14;s4s12;s15s17;s16;s4s20;s1;s5;s6;s8;s8;s2;s3;s13;s13;s13;s14;s15;s16;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29727.inp" -scrdir="/scratch/" chk=000218495-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 000218495 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 14 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 15.9949146 14.0030740 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000120 0.000028 0.021825 0.006509 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.384008e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1690.7361200237 258 604 258 78 78 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 0 274.21209999999985 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4.883349 7.283261 3.135718 4.929490 5.344838 5.223262 4.661516 0.000000 9.338112 2.710116 6.263635 6.568181 4.096251 2.184836 4.687677 3.528733 4.873850 6.081048 6.901587 5.054302 1.103128 6.912680 8.295927 5.950109 8.287693 5.461003 8.896522 6.999312 7.231390 9.156635 4.239627 2.494873 3.860961 3.758672 3.018731 6.866058 0.000000 8.192466 3.437338 6.254309 7.807915 4.686012 2.189641 4.232944 2.789862 4.919660 5.420621 6.527227 5.890653 1.105259 5.923769 7.835611 6.602398 7.323000 6.622125 8.166344 7.813605 8.311903 7.801364 4.944892 2.542046 2.678394 2.940246 3.708480 7.053651 1.795411 0.000000 8.516212 2.740043 5.994794 6.769062 4.176229 2.190864 4.157681 2.861041 4.616786 5.464952 6.438356 5.016352 1.107762 6.150099 7.796688 5.511371 7.542526 5.756711 8.264398 6.574084 7.103312 8.248893 4.738549 3.098135 3.348009 2.554654 2.519751 6.709330 1.789547 1.786627 0.000000 2.794274 5.603902 4.478088 9.107996 5.550153 4.752813 2.965882 3.232350 4.248402 2.186954 3.468205 6.659473 5.617999 1.093932 3.981874 6.660074 2.192804 7.995419 3.476495 7.978585 9.075919 2.582238 6.071482 5.001478 2.855277 3.355173 5.773230 5.459952 6.640952 5.424905 5.780895 0.000000 4.555960 6.696370 2.910111 7.621468 5.505539 6.866579 4.518319 6.005309 4.228225 3.491473 2.196690 5.834222 8.340464 3.983407 1.095516 5.589509 3.458208 6.891731 2.173757 6.470992 7.413397 5.867464 5.764197 6.853443 6.355886 6.477287 6.978445 2.897230 9.018819 8.710323 8.603254 5.077338 0.000000 7.280814 3.485401 2.904904 3.939309 2.804534 4.489091 3.481765 4.292495 2.691603 4.052980 3.746814 2.182185 5.568679 5.250311 4.750876 1.096161 5.982196 3.426830 5.775278 2.187421 3.435410 7.900016 3.788287 5.116526 5.338972 4.250924 3.103181 2.999402 6.061586 6.419626 5.362234 5.810798 5.015809 0.000000 10.146503 3.328977 4.750263 2.091692 2.755797 4.619196 5.334523 5.660869 4.148501 6.433995 6.117807 2.184143 5.470096 7.835416 7.281687 3.427573 8.753362 1.097052 8.516710 3.860726 3.308580 10.703554 2.432966 4.581451 6.522242 6.175385 3.725831 4.484924 5.161356 6.448172 5.796314 8.297062 7.376104 4.346890 0.000000 2.535419 8.051893 4.717167 9.826322 7.173378 7.815363 5.342317 6.577555 5.690376 3.922102 3.421110 7.776128 9.127942 3.446400 2.182751 7.476825 2.168385 8.994143 1.093974 8.467868 9.570159 3.993738 7.520556 7.847838 6.596057 6.902573 8.280675 5.103648 9.987076 9.232019 9.346993 4.353360 2.524134 6.670079 9.455017 0.000000 9.487721 5.393125 5.061644 3.424171 4.765269 6.670726 6.011456 6.731083 5.075776 6.525595 5.985353 3.443653 7.542642 7.678148 6.714071 2.189660 8.237847 3.858103 7.812734 1.094663 2.179489 10.202399 5.544517 7.293879 7.811585 6.588926 4.866504 4.728069 7.817927 8.518585 7.197663 8.276534 6.658651 2.540679 4.954244 8.543001 0.000000 11.486471 6.014105 6.359752 2.091879 5.404866 7.486002 7.429685 8.019357 6.253572 8.183698 7.577551 3.879877 8.246769 9.497106 8.399981 3.436291 10.146174 3.306560 9.658221 2.189978 1.096020 12.217301 5.809708 7.915678 9.096391 8.065259 5.676015 5.824116 8.183867 9.320552 8.044591 10.094605 8.227417 4.359491 4.176689 10.415263 2.527455 0.000000 2.132055 7.822354 6.405072 11.113831 7.770579 7.009073 5.212592 5.455567 6.413072 4.223225 5.180507 8.719500 7.696768 2.861550 5.149082 8.466501 2.772555 10.107049 4.095000 9.659261 10.891925 1.108445 8.367426 7.337978 5.059689 5.286771 7.836635 7.298167 8.769537 7.404293 7.686539 2.371612 6.146104 7.482540 10.516832 4.497069 9.742412 11.838509 0.000000 2.048227 9.266387 7.438443 12.460378 9.075551 8.408077 6.527203 6.896952 7.649375 5.366799 6.097678 10.070139 9.168060 3.953045 5.729112 9.871900 3.332847 11.428598 4.430086 11.066263 12.275473 1.100271 9.540368 8.565991 6.378035 6.899161 9.394740 8.258074 10.206231 8.800115 9.280602 3.675412 6.603836 8.912998 11.785909 4.458490 11.156917 13.223671 1.805152 0.000000 2.132366 7.866472 6.405281 11.356668 7.762007 6.878960 5.213452 5.440130 6.416235 4.225393 5.181672 8.916288 7.627295 2.862517 5.150428 8.929088 2.773386 10.224413 4.096258 10.226888 11.335001 1.108462 8.135890 6.938042 4.783167 5.600550 8.109335 7.305079 8.627013 7.204072 7.868303 2.372793 6.146883 8.063281 10.464477 4.497673 10.476943 12.345108 1.808215 1.804983 0.000000 C18H19N3O 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 0 274.21209999999985 AuxInfo=1/0/N:13,22,20,16,19,15,21,8,14,18,6,12,17,10,7,11,5,9,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.3,19.2/rA:41ONNN2CCC3CC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;;s6s7;s3s5s7;s7;s3s10;s5;s6;s10;s11;s12;s1s14;s4s12;s15s17;s16;s4s20;s1;s5;s6;s8;s8;s2;s3;s13;s13;s13;s14;s15;s16;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4971463 0.1538752 0.1251569 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= 14535 NPrTT= 74439 LenC2= 12529 LenP2D= 39777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.44D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 246 246 247 248 248 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -935.247863952548 -935.353579319491 -0.105715366943 -935.486366949482 -0.132787629991 -935.488983475593 -0.002616526112 -935.536638462008 -0.047654986415 -935.538945747651 -0.002307285643 -935.539039169355 -0.000093421703 -935.539075701879 -0.000036532525 -935.539080077073 -0.000004375194 -935.539209306699 -0.000129229626 -935.539209701748 -0.000000395049 -935.539209687390 0.000000014357 -935.539209920758 -0.000000233368 -935.539209936215 -0.000000015457 -935.539209936695 -0.000000000480 -935.539209936808 -0.000000000113 -935.539209936809 -0.000000000001 -935.539209937 17 9.308846905530e+02 -5.557860212212e+03 2.000700191698e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072874. IVT= 221848 IEndB= 221848 NGot= 939524096 MDV= 381138083 LenX= 381138083 LenY= 381071078 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= 33411 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566863181. 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= 33411 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= 1.40D-14 1.00D-09 XBig12= 6.11D+02 1.30D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 1.88D+02 2.01D+00. 123 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 1.10D+00 6.37D-02. 123 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 7.16D-04 2.11D-03. 86 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 1.31D-07 2.36D-05. 10 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 1.15D-11 3.14D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 2.90D-15 5.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.17D-14 Solved reduced A of dimension 591 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.120 -6.792 215.340 -13.683 -1.859 141.539 537.406 -11.285 393.146 -51.498 -5.759 272.100 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4160.899S 2017-11-29T03:34:56.000+01:00 -18.78188 -14.03978 -14.00450 -13.98845 -9.95387 -9.95286 -9.94444 -9.94243 -9.94083 -9.93299 -9.93296 -9.93289 -9.93216 -9.93035 -9.92484 -9.90647 -9.90286 -9.89969 -9.89780 -9.89626 -9.89618 -9.88625 -0.95653 -0.89638 -0.87009 -0.83842 -0.76323 -0.74818 -0.72337 -0.71457 -0.68690 -0.67608 -0.66418 -0.63525 -0.62242 -0.60522 -0.57905 -0.56533 -0.54452 -0.53496 -0.52720 -0.50262 -0.48496 -0.47502 -0.45982 -0.45070 -0.43434 -0.42727 -0.41760 -0.41159 -0.40502 -0.40181 -0.39744 -0.38815 -0.38001 -0.36981 -0.36436 -0.36176 -0.36024 -0.35276 -0.34963 -0.34794 -0.33957 -0.33216 -0.31909 -0.31270 -0.30812 -0.29915 -0.29461 -0.27286 -0.26609 -0.25030 -0.24309 -0.23998 -0.20580 -0.18166 -0.17659 -0.17123 -0.06915 -0.05908 -0.04107 -0.00052 0.02597 0.04853 0.05611 0.06617 0.07131 0.08855 0.09278 0.09879 0.10017 0.10642 0.11739 0.11998 0.12255 0.12653 0.13012 0.13449 0.14019 0.14632 0.14816 0.15329 0.15647 0.16930 0.17212 0.17784 0.18080 0.18588 0.18810 0.19523 0.20114 0.20605 0.20851 0.21087 0.21375 0.22999 0.23649 0.23891 0.24067 0.25404 0.25874 0.26672 0.26997 0.27117 0.27676 0.28284 0.28431 0.29424 0.30022 0.30200 0.30711 0.31364 0.31957 0.33043 0.33136 0.33629 0.34212 0.34351 0.34967 0.35476 0.36258 0.36615 0.36799 0.37211 0.38114 0.38258 0.39020 0.39525 0.39868 0.40413 0.41120 0.41178 0.41443 0.42491 0.42785 0.43089 0.44363 0.45341 0.46948 0.47333 0.48450 0.49096 0.50289 0.50873 0.52086 0.52839 0.53563 0.54179 0.55524 0.57721 0.58733 0.59742 0.60296 0.60806 0.62218 0.63595 0.64127 0.65157 0.65322 0.65533 0.67547 0.69321 0.71227 0.72489 0.73519 0.74778 0.77689 0.79333 0.79734 0.81449 0.82458 0.83333 0.85202 0.86267 0.87399 0.88889 0.91103 0.92069 0.92649 0.94698 0.95678 0.96862 0.97958 0.98927 0.99705 1.00585 1.01551 1.03876 1.05544 1.05620 1.07078 1.07843 1.09892 1.10466 1.11853 1.12401 1.13702 1.14720 1.15135 1.18138 1.19823 1.21037 1.22611 1.24108 1.26997 1.27745 1.30074 1.34442 1.36519 1.40552 1.45225 1.46945 1.49815 1.53309 1.63378 1.80867 22.31096 22.37817 22.49428 22.51914 22.52414 22.55437 22.57657 22.58155 22.61490 22.63938 22.64358 22.66507 22.67573 22.70582 22.72347 22.73678 22.77402 22.83500 31.51174 31.53302 31.54066 41.57178 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 N 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 -0.271139 -0.294826 -0.473367 0.001924 -0.322833 -0.107219 0.141738 -0.519529 0.143657 0.183949 0.177372 0.417222 -0.731181 -0.579465 -0.340893 -0.329117 0.308809 -0.497620 -0.350413 -0.197439 -0.338407 -0.536804 0.228708 0.231634 0.214046 0.207572 0.257893 0.308863 0.243857 0.211320 0.201034 0.247090 0.233017 0.273720 0.256072 0.247364 0.232710 0.244476 0.216967 0.242053 0.217183 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 21 22 O N N N C C C C C C C C C C C C C C C C C C -0.271139 -0.036933 -0.164504 0.001924 -0.094124 0.124416 0.141738 -0.097911 0.143657 0.183949 0.177372 0.417222 -0.074971 -0.332374 -0.107876 -0.055397 0.308809 -0.241548 -0.103049 0.035271 -0.093931 0.139399 0.00000 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