Gaussian 09 GINC-KIMIK2034 CBGUSER 000227138 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 274.2087999999998 0 1 AuxInfo=1/0/N:12,22,19,20,21,17,18,15,16,13,14,6,8,7,11,10,4,9,5,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3/rA:45OONCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s3s4;s3s6;s2s4;s5;s9;s3;s10;s10;s11;s11;s13;s14;s17s18;s15;s16;s20s21;s4;s6;s6;s7;s7;s8;s8;s9;s1;s12;s12;s12;s13;s14;s2;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25549.inp" -scrdir="/scratch/" chk=000227138.chk nprocshared=4 mem=7500MB #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 000227138 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 16 16 14 12 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 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 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 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 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 R45 R46 R47 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 5 31 9 37 7 8 12 5 7 9 23 6 10 8 24 25 26 27 28 29 11 30 13 14 15 16 32 33 34 17 35 18 36 20 38 21 39 19 40 19 41 42 22 43 22 44 45 1.4368 0.9688 1.4226 0.9713 1.4691 1.4672 1.4629 1.5578 1.5455 1.5359 1.1004 1.5471 1.5319 1.5317 1.0972 1.098 1.0936 1.0971 1.097 1.0974 1.5065 1.0966 1.3926 1.3925 1.3875 1.3875 1.0958 1.0961 1.0957 1.3949 1.086 1.3949 1.0855 1.3948 1.0862 1.395 1.085 1.3947 1.0861 1.395 1.0861 1.0861 1.3946 1.0861 1.395 1.0861 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|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 A78 A79 A80 A81 A82 A83 5 9 7 7 8 5 5 5 7 7 9 1 1 1 4 4 6 5 5 5 8 8 24 3 3 3 4 4 26 3 3 3 6 6 28 2 2 2 4 4 11 5 5 13 9 9 15 3 3 3 32 32 33 10 10 17 10 10 18 11 11 20 11 11 21 13 13 19 14 14 19 17 17 18 15 15 22 16 16 22 20 20 21 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 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 21 21 21 22 22 22 31 37 8 12 12 7 9 23 9 23 23 4 6 10 6 10 10 8 24 25 24 25 25 4 26 27 26 27 27 6 28 29 28 29 29 4 11 30 11 30 30 13 14 14 15 16 16 32 33 34 33 34 34 17 35 35 18 36 36 20 38 38 21 39 39 19 40 40 19 41 41 18 42 42 22 43 43 22 44 44 21 45 45 110.4024 109.1936 111.1763 110.4837 110.4369 110.9976 112.8072 108.2084 108.8857 107.2413 108.5185 107.174 107.0439 110.5975 109.1012 112.2771 110.4558 112.1525 111.2931 109.7697 108.4141 108.1961 106.8236 111.5823 105.0754 111.1946 109.3087 111.7648 107.6024 110.7686 111.5619 109.3381 111.0184 107.536 106.4297 109.1715 109.6347 106.1894 111.6782 111.0473 108.9652 119.8208 119.8374 120.3418 119.4624 119.4678 121.0698 110.5516 112.2099 110.6714 108.3293 106.5191 108.3547 119.828 121.5857 118.5854 119.8269 122.2508 117.9221 119.4634 121.4139 119.1159 119.4586 122.7231 117.8109 120.0014 120.0104 119.9881 119.9973 120.0259 119.9768 120.0046 120.0006 119.9948 120.0082 120.0034 119.9882 119.9967 120.0271 119.9758 120.0035 120.0047 119.9918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 31 31 31 37 37 37 8 8 8 12 12 12 7 7 7 12 12 12 7 7 7 8 8 8 7 7 7 9 9 9 23 23 23 5 5 5 9 9 9 23 23 23 5 5 5 7 7 7 23 23 23 1 1 1 4 4 4 10 10 10 1 1 4 4 6 6 5 5 5 24 24 24 25 25 25 2 2 4 4 30 30 5 5 14 14 5 5 13 13 9 9 16 16 9 9 15 15 10 10 35 35 10 10 36 36 11 11 38 38 11 11 39 39 13 13 40 40 14 14 41 41 15 15 43 43 16 16 44 44 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 5 5 5 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 4 6 10 4 11 30 4 26 27 4 26 27 6 28 29 6 28 29 32 33 34 32 33 34 1 6 10 1 6 10 1 6 10 3 26 27 3 26 27 3 26 27 2 11 30 2 11 30 2 11 30 8 24 25 8 24 25 8 24 25 13 14 13 14 13 14 3 28 29 3 28 29 3 28 29 15 16 15 16 15 16 17 35 17 35 18 36 18 36 20 38 20 38 21 39 21 39 19 40 19 40 19 41 19 41 22 43 22 43 22 44 22 44 18 42 18 42 17 42 17 42 21 45 21 45 20 45 20 45 -56.6076 60.3281 -179.2929 -48.8647 73.7691 -168.6576 -59.9993 -178.3465 65.5267 177.0134 58.6662 -57.4606 60.0435 -64.1726 178.3769 -176.9424 58.8415 -58.6089 -177.4297 61.5165 -59.654 59.1538 -61.9001 176.9294 64.4373 -51.1373 -173.9264 -58.0769 -173.6515 63.5595 -178.1454 66.28 -56.5091 55.8222 171.6052 -69.3877 -179.4186 -63.6356 55.3714 -62.1835 53.5995 172.6065 -58.0602 -179.4618 58.6884 178.2503 56.8486 -65.0011 61.8299 -59.5717 178.5785 -63.393 174.9575 56.9121 52.265 -69.3845 172.5702 176.1376 54.4881 -63.5573 -178.322 1.6499 62.0186 -118.0095 -60.003 119.9689 -57.0286 67.4972 -176.4514 66.255 -169.2193 -53.1678 -178.2433 -53.7175 62.334 148.8942 -31.1309 -89.9728 90.002 33.0695 -146.9556 179.9929 -0.3546 0.0212 179.6736 -179.9857 0.1547 -0.0139 -179.8736 179.9933 -0.964 0.0188 179.0616 -179.9865 -0.997 -0.012 178.9774 -0.0165 179.8869 -179.6794 0.224 0.0021 -179.9381 179.8678 -0.0724 -0.0164 179.8013 -179.0813 0.7364 0.0028 179.7817 -179.036 0.7429 0.0048 179.9647 -179.8986 0.0613 0.0025 -179.9574 179.9427 -0.0172 0.0074 -179.9873 -179.8103 0.195 -0.0006 179.9942 -179.7796 0.2152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 269 270 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 14341 LenP2D= 45750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 8.06D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 269 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00339 0.00416 0.00459 0.00503 0.00569 0.00622 0.00859 0.00970 0.01701 0.01756 0.01854 0.02113 0.02141 0.02153 0.02157 0.02158 0.02159 0.02161 0.02162 0.02169 0.02176 0.02179 0.02192 0.02202 0.02230 0.02278 0.02341 0.02728 0.03431 0.04118 0.04162 0.04786 0.04925 0.05115 0.05208 0.05647 0.05768 0.05889 0.06194 0.07100 0.07504 0.07767 0.07928 0.08212 0.08475 0.08582 0.09068 0.09423 0.09575 0.11022 0.13427 0.15015 0.15322 0.15677 0.15837 0.15954 0.15984 0.15989 0.15998 0.16000 0.16004 0.16007 0.16009 0.16014 0.16049 0.16125 0.16407 0.17197 0.17946 0.18746 0.19680 0.21635 0.21939 0.22000 0.22027 0.22126 0.23287 0.23668 0.24064 0.25299 0.26249 0.26791 0.27360 0.28811 0.29047 0.29994 0.31920 0.33417 0.33786 0.33843 0.33893 0.33930 0.34022 0.34030 0.34069 0.34148 0.34190 0.34464 0.34694 0.34933 0.35238 0.35262 0.35268 0.35269 0.35269 0.35276 0.35314 0.35353 0.35443 0.35921 0.36131 0.38058 0.38998 0.42126 0.42393 0.42791 0.43094 0.43261 0.46305 0.46383 0.46430 0.46612 0.46863 0.47101 0.47471 0.49928 0.52985 0.53268 RFO step: Lambda=-2.38012237D-08. 1 2 0.00094962 0.00000052 0.00000023 0.00000006 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 R45 R46 R47 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 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 2.80451 1.87240 2.78743 1.87505 2.79509 2.78680 2.78890 2.97780 2.92663 2.96425 2.09271 2.94294 2.90245 2.90776 2.08681 2.08984 2.08391 2.13077 2.13415 2.08919 2.87735 2.09878 2.68686 2.67956 2.67541 2.67863 2.08750 2.11610 2.08632 2.66716 2.07170 2.67322 2.06471 2.67210 2.07373 2.66854 2.06857 2.67451 2.07046 2.67003 2.07091 2.07048 2.67187 2.07128 2.67495 2.07150 2.07120 1.88712 1.89406 1.94530 1.95831 1.96711 1.91642 1.95032 1.88894 1.96042 1.87024 1.87389 1.90341 1.90518 1.85081 1.91383 1.98493 1.90362 1.96316 1.90584 1.88918 1.89042 1.92864 1.88504 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0.00007 0.00008 0.00008 0.00010 0.00005 0.00005 0.00007 -0.00011 -0.00011 -0.00014 -0.00008 -0.00008 -0.00011 0.00004 0.00006 0.00006 -0.00002 0.00000 0.00001 -0.00010 -0.00010 0.00005 -0.00012 -0.00012 0.00003 -0.00014 -0.00015 0.00000 0.00003 0.00002 -0.00001 0.00005 0.00004 0.00001 0.00010 0.00009 0.00006 -0.00004 0.00004 -0.00003 -0.00004 0.00004 -0.00004 -0.00006 0.00002 -0.00006 0.00006 0.00003 0.00006 0.00008 0.00005 0.00008 0.00007 0.00004 0.00006 0.00004 -0.00028 -0.00009 -0.00041 0.00001 -0.00031 0.00003 0.00003 0.00007 0.00000 0.00001 0.00005 0.00003 0.00003 0.00007 -0.00003 -0.00003 -0.00014 -0.00014 -0.00011 -0.00011 -0.00029 -0.00021 0.00002 0.00010 0.00024 0.00025 -0.00007 -0.00006 0.00002 0.00004 0.00003 0.00005 0.00000 0.00002 -0.00001 0.00001 0.00004 0.00007 -0.00005 -0.00002 0.00007 0.00000 0.00007 -0.00001 -0.00004 -0.00002 -0.00006 -0.00004 0.00000 -0.00005 -0.00002 -0.00007 -0.00003 0.00007 -0.00006 0.00004 -0.00002 -0.00013 0.00005 -0.00006 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00004 0.00005 0.00001 0.00000 0.00006 0.00007 -0.00002 0.00002 -0.00002 -0.00007 0.00006 0.00002 0.00000 0.00004 0.00013 -0.00002 0.00001 -0.00001 -0.00001 0.00004 -0.00005 0.00001 -0.00006 0.00002 0.00002 0.00004 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00005 0.00001 0.00001 -0.00007 0.00003 0.00006 -0.00012 0.00002 0.00009 -0.00003 -0.00003 0.00009 -0.00003 0.00021 -0.00022 0.00002 -0.00007 -0.00004 0.00008 -0.00001 0.00002 0.00003 0.00003 0.00002 -0.00004 -0.00004 -0.00001 -0.00002 0.00003 -0.00006 -0.00002 0.00000 0.00007 0.00003 -0.00006 0.00013 -0.00005 -0.00008 0.00005 -0.00001 0.00003 -0.00003 0.00003 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00003 -0.00004 0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00003 0.00002 0.00000 0.00005 -0.00005 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00135 0.00129 0.00106 -0.00051 -0.00060 -0.00051 0.00006 0.00006 0.00005 0.00000 0.00000 -0.00001 -0.00013 -0.00011 -0.00018 -0.00007 -0.00005 -0.00012 0.00004 0.00005 0.00005 -0.00004 -0.00003 -0.00003 -0.00019 -0.00012 0.00003 0.00000 0.00006 0.00022 -0.00017 -0.00010 0.00005 0.00006 0.00009 0.00003 -0.00004 0.00000 -0.00006 0.00001 0.00005 -0.00001 0.00078 0.00087 0.00090 0.00093 0.00103 0.00105 0.00092 0.00102 0.00104 0.00021 0.00014 0.00018 0.00014 0.00007 0.00011 0.00024 0.00017 0.00021 -0.00035 -0.00076 -0.00049 -0.00090 -0.00044 -0.00085 0.00004 0.00005 0.00012 0.00002 0.00003 0.00010 0.00008 0.00009 0.00016 -0.00094 -0.00094 -0.00098 -0.00097 -0.00108 -0.00108 -0.00040 -0.00047 0.00000 -0.00008 0.00040 0.00046 0.00000 0.00006 0.00002 0.00008 0.00001 0.00008 -0.00002 0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00006 0.00006 0.00003 0.00001 -0.00004 -0.00006 0.00001 0.00002 -0.00006 -0.00005 0.00000 0.00000 -0.00004 -0.00003 0.00004 0.00005 0.00004 0.00005 -0.00005 -0.00006 -0.00003 -0.00004 -0.00001 -0.00004 -0.00003 -0.00005 0.00001 0.00003 0.00001 0.00003 2.80452 1.87240 2.78749 1.87511 2.79507 2.78682 2.78888 2.97773 2.92670 2.96427 2.09271 2.94299 2.90258 2.90774 2.08682 2.08983 2.08390 2.13081 2.13410 2.08920 2.87729 2.09880 2.68688 2.67961 2.67539 2.67864 2.08750 2.11612 2.08633 2.66717 2.07170 2.67321 2.06470 2.67212 2.07373 2.66854 2.06858 2.67450 2.07046 2.67003 2.07091 2.07048 2.67185 2.07128 2.67498 2.07150 2.07120 1.88714 1.89406 1.94535 1.95832 1.96712 1.91635 1.95035 1.88899 1.96030 1.87026 1.87398 1.90338 1.90515 1.85090 1.91380 1.98514 1.90341 1.96319 1.90578 1.88914 1.89049 1.92862 1.88505 1.95698 1.89078 1.94094 1.89969 1.91992 1.85183 1.92490 1.94424 1.90500 1.92681 1.91030 1.85090 1.93070 1.84954 1.92181 1.97811 1.87488 1.90905 2.09617 2.11404 2.07196 2.10514 2.10014 2.07777 1.91443 1.97636 1.91368 1.88573 1.88693 1.88439 2.10708 2.09657 2.07945 2.10322 2.06862 2.11134 2.10602 2.08710 2.08996 2.10155 2.07378 2.10731 2.09811 2.08925 2.09581 2.10194 2.08686 2.09439 2.08406 2.09816 2.10096 2.09476 2.09315 2.09522 2.09940 2.09160 2.09217 2.08677 2.09774 2.09861 -1.20534 0.88522 2.93356 0.99391 -3.13857 -1.07580 -1.06368 3.12273 1.09412 2.99459 0.89782 -1.13079 1.04110 -1.10485 3.14036 -3.02194 1.11529 -0.92268 -3.07016 1.10509 -1.00059 0.99977 -1.10816 3.06934 1.19531 -0.88989 -3.02617 -0.99190 -3.07710 1.06981 -3.05178 1.14620 -0.99007 0.97850 3.07008 -1.19103 -3.12319 -1.03162 0.99046 -1.06933 1.02225 3.04433 -1.35795 2.85091 0.74006 2.76254 0.68822 -1.42263 0.71089 -1.36344 2.80890 -1.17217 3.01175 0.96370 0.91193 -1.18733 3.04781 3.09612 0.99686 -1.05118 3.13819 -0.05258 1.04652 -2.14426 -1.09548 1.99693 -0.98268 1.17342 -3.07875 1.12539 -3.00170 -0.97068 -3.09610 -0.94000 1.09101 2.42034 -0.73900 -1.74235 1.38150 0.34911 -2.81023 3.09524 -0.06072 0.00165 3.12888 -3.09619 0.03942 -0.00311 3.13250 3.11066 -0.04589 -0.01341 3.11323 -3.11291 0.06386 0.01121 -3.09521 -0.00092 3.13453 -3.12829 0.00717 0.00387 -3.13835 -3.13159 0.00937 0.00388 3.13545 -3.12274 0.00883 0.00050 -3.13341 3.10624 -0.02767 0.00161 3.13987 -3.13382 0.00444 -0.00308 -3.14133 3.13914 0.00090 0.00796 3.13677 -3.12360 0.00521 -0.01014 -3.13894 3.12376 -0.00503 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.003597 0.000950 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.977187e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 5 31 9 37 7 8 12 5 7 9 23 6 10 8 24 25 26 27 28 29 11 30 13 14 15 16 32 33 34 17 35 18 36 20 38 21 39 19 40 19 41 42 22 43 22 44 45 1.4841 0.9908 1.475 0.9922 1.4791 1.4747 1.4758 1.5758 1.5487 1.5686 1.1074 1.5573 1.5359 1.5387 1.1043 1.1059 1.1028 1.1276 1.1293 1.1056 1.5226 1.1106 1.4218 1.418 1.4158 1.4175 1.1047 1.1198 1.104 1.4114 1.0963 1.4146 1.0926 1.414 1.0974 1.4121 1.0946 1.4153 1.0956 1.4129 1.0959 1.0956 1.4139 1.0961 1.4155 1.0962 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A78 A79 A80 A81 A82 A83 5 9 7 7 8 5 5 5 7 7 9 1 1 1 4 4 6 5 5 5 8 8 24 3 3 3 4 4 26 3 3 3 6 6 28 2 2 2 4 4 11 5 5 13 9 9 15 3 3 3 32 32 33 10 10 17 10 10 18 11 11 20 11 11 21 13 13 19 14 14 19 17 17 18 15 15 22 16 16 22 20 20 21 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 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 21 21 21 22 22 22 31 37 8 12 12 7 9 23 9 23 23 4 6 10 6 10 10 8 24 25 24 25 25 4 26 27 26 27 27 6 28 29 28 29 29 4 11 30 11 30 30 13 14 14 15 16 16 32 33 34 33 34 34 17 35 35 18 36 36 20 38 38 21 39 39 19 40 40 19 41 41 18 42 42 22 43 43 22 44 44 21 45 45 108.1241 108.5214 111.4576 112.2027 112.7072 109.8025 111.745 108.228 112.3239 107.157 107.3659 109.0574 109.1587 106.0435 109.6543 113.728 109.0697 112.481 109.1969 108.2418 108.313 110.5027 108.0046 112.1248 108.3317 111.2063 108.8465 110.0058 106.1031 110.2901 111.395 109.1517 110.3995 109.4521 106.0449 110.619 105.9742 110.1041 113.3404 107.4274 109.3775 120.1024 121.124 118.7161 120.6142 120.3305 119.0476 109.688 113.2362 109.6453 108.046 108.1133 107.9686 120.7255 120.1265 119.143 120.5053 118.5246 120.9691 120.6655 119.584 119.7449 120.4096 118.816 120.7433 120.2134 119.7052 120.0804 120.4315 119.5683 120.0002 119.4078 120.216 120.3759 120.022 119.9288 120.0466 120.287 119.839 119.8725 119.5622 120.1915 120.2422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 31 31 31 37 37 37 8 8 8 12 12 12 7 7 7 12 12 12 7 7 7 8 8 8 7 7 7 9 9 9 23 23 23 5 5 5 9 9 9 23 23 23 5 5 5 7 7 7 23 23 23 1 1 1 4 4 4 10 10 10 1 1 4 4 6 6 5 5 5 24 24 24 25 25 25 2 2 4 4 30 30 5 5 14 14 5 5 13 13 9 9 16 16 9 9 15 15 10 10 35 35 10 10 36 36 11 11 38 38 11 11 39 39 13 13 40 40 14 14 41 41 15 15 43 43 16 16 44 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 5 5 5 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 4 6 10 4 11 30 4 26 27 4 26 27 6 28 29 6 28 29 32 33 34 32 33 34 1 6 10 1 6 10 1 6 10 3 26 27 3 26 27 3 26 27 2 11 30 2 11 30 2 11 30 8 24 25 8 24 25 8 24 25 13 14 13 14 13 14 3 28 29 3 28 29 3 28 29 15 16 15 16 15 16 17 35 17 35 18 36 18 36 20 38 20 38 21 39 21 39 19 40 19 40 19 41 19 41 22 43 22 43 22 44 22 44 18 42 18 42 17 42 17 42 21 45 21 45 20 45 20 -69.1385 50.6455 168.0197 56.9763 -179.7927 -61.6097 -60.9478 178.9158 62.6858 171.5774 51.441 -64.789 59.6579 -63.2972 179.9395 -173.1406 63.9043 -52.859 -175.9095 63.3143 -57.3325 57.285 -63.4911 175.862 68.4969 -50.9801 -173.3887 -56.8315 -176.3085 61.2829 -174.8444 65.6786 -56.73 56.0607 175.8971 -68.243 -178.9436 -59.1072 56.7528 -61.2688 58.5676 174.4276 -77.8495 163.295 42.3511 158.2286 39.3731 -81.5708 40.6779 -78.1775 160.8785 -67.1726 172.5521 55.2058 52.2422 -68.033 174.6207 177.3813 57.1061 -60.2403 179.8251 -2.9695 59.989 -122.8055 -62.7412 114.4643 -56.3052 67.2296 -176.406 64.4789 -171.9862 -55.6218 -177.3982 -53.8634 62.501 138.7291 -42.2882 -99.7732 79.2095 20.0644 -160.9529 177.3671 -3.4518 0.0949 179.2759 -177.4215 2.232 -0.1782 179.4754 178.2267 -2.6337 -0.7688 178.3707 -178.3555 3.6576 0.643 -177.3439 -0.0518 179.5963 -179.2409 0.4073 0.2202 -179.8146 -179.4248 0.5404 0.2217 179.6468 -178.9164 0.5087 0.0285 -179.5314 177.9763 -1.5836 0.0898 179.8982 -179.557 0.2513 -0.1736 -179.9816 179.8614 0.0534 0.457 179.7255 -178.9675 0.3011 -0.5817 -179.8499 178.978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:12,22,19,20,21,17,18,15,16,13,14,6,8,7,11,10,4,9,5,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3/rA:45OONCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s3s4;s3s6;s2s4;s5;s9;s3;s10;s10;s11;s11;s13;s14;s17s18;s15;s16;s20s21;s4;s6;s6;s7;s7;s8;s8;s9;s1;s12;s12;s12;s13;s14;s2;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.418729 0.000000 3.509920 4.902074 0.000000 2.411045 2.412001 2.493448 0.000000 1.436819 2.936345 2.956442 1.557835 0.000000 2.400195 4.387530 2.468309 2.529350 1.547070 0.000000 2.947480 3.760078 1.469147 1.545481 2.557496 2.902635 0.000000 2.938547 5.195147 1.467168 2.926359 2.554744 1.531730 2.422450 0.000000 2.911483 1.422596 3.823675 1.535877 2.576954 3.915144 2.506802 4.327434 0.000000 2.441281 2.710256 4.342681 2.565720 1.531904 2.529167 3.925273 3.900205 3.114634 0.000000 4.301144 2.394476 4.290926 2.517492 3.913072 5.044090 2.929291 5.189348 1.506477 4.486171 0.000000 4.614037 6.140833 1.462922 3.791741 4.329910 3.769289 2.408890 2.406582 4.914409 5.772338 5.112987 0.000000 3.737570 3.183265 4.771237 3.134885 2.531343 3.074963 4.526791 4.486707 3.776208 1.392569 4.881449 6.232859 0.000000 2.733885 3.067095 5.486615 3.619174 2.531494 3.599562 4.933942 4.913773 3.730037 1.392499 5.175001 6.853347 2.416083 0.000000 4.819298 3.624795 4.472054 3.330439 4.714290 5.710914 3.100631 5.504455 2.500161 5.560344 1.387499 4.918628 6.100838 6.203322 0.000000 5.363026 2.756251 5.115013 3.330809 4.707682 5.774053 3.941202 6.074129 2.500270 4.968500 1.387548 5.983210 5.001264 5.713715 2.416110 0.000000 4.850973 3.871252 6.163817 4.430245 3.815702 4.372075 5.880557 5.835503 4.802306 2.411931 5.850437 7.624406 1.394907 2.789837 7.152058 5.772908 0.000000 4.127564 3.776404 6.732800 4.785206 3.815791 4.755620 6.199443 6.169860 4.766161 2.411866 6.097597 8.139479 2.789784 1.394918 7.239760 6.400108 2.416002 0.000000 5.006533 4.129227 7.019550 5.114844 4.316857 5.068950 6.599280 6.558970 5.223988 2.784954 6.395556 8.475322 2.415899 2.416091 7.664743 6.426520 1.394713 1.394981 0.000000 6.201328 4.746047 5.427662 4.552599 6.016952 6.923107 4.206005 6.621441 3.781910 6.820577 2.403040 5.655615 7.213209 7.506399 1.394842 2.789785 8.212227 8.470995 8.792246 0.000000 6.632772 4.121201 5.968498 4.552925 6.011853 6.975323 4.858937 7.102056 3.782083 6.347488 2.403141 6.602303 6.310692 7.107295 2.789775 1.394978 7.044006 7.765828 7.736846 2.415908 0.000000 6.988502 4.944487 6.104896 5.054130 6.569771 7.479879 4.968585 7.342460 4.281265 7.155896 2.774788 6.456193 7.302967 7.896979 2.415841 2.416138 8.165477 8.700888 8.823842 1.394617 1.394985 0.000000 3.354934 2.665524 2.729266 1.100421 2.170047 2.792594 2.146529 3.313580 2.154864 2.762101 2.744387 4.056600 2.801104 4.006762 3.736964 3.101653 4.064477 4.972724 4.995981 4.752823 4.271450 4.972867 0.000000 3.366119 4.633839 2.751103 2.860185 2.197715 1.097158 3.351265 2.147479 4.307229 2.748680 5.289230 4.069824 2.755580 3.997476 6.081926 5.779629 4.011086 4.947184 4.952595 7.187836 6.933972 7.563687 2.681488 0.000000 2.622737 5.057156 3.400893 3.485372 2.179055 1.098039 3.879938 2.145297 4.730576 2.797916 5.981554 4.546590 3.433835 3.556495 6.643573 6.742924 4.539840 4.633229 5.044504 7.905350 7.989075 8.505138 3.813242 1.762612 0.000000 3.962359 4.052789 2.046962 2.168440 3.496856 3.862341 1.093583 3.330088 2.761368 4.714626 2.578920 2.573050 5.133772 5.757158 2.536084 3.448399 6.440200 6.947358 7.240857 3.388162 4.115668 4.090475 2.422754 4.116757 4.892269 0.000000 2.726688 4.066710 2.127770 2.202152 2.900443 3.368111 1.097078 2.738296 2.732535 4.333476 3.223245 2.658929 5.187359 5.101569 3.072654 4.459881 6.508728 6.440593 7.046203 4.254100 5.342861 5.258142 3.075341 4.068217 4.160315 1.767805 0.000000 2.691613 5.486684 2.130452 3.371807 2.875979 2.180549 2.732151 1.096952 4.545164 4.286744 5.471602 2.672552 5.130849 5.056066 5.615790 6.530828 6.445272 6.385867 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4.898734 1.104034 6.684666 7.521180 5.035025 5.163364 8.074879 8.781334 9.031204 5.406750 5.527064 5.640102 4.163545 4.712549 5.515551 2.373246 3.126470 3.793931 3.650499 5.594176 4.896624 1.788151 1.798781 0.000000 4.182411 3.468112 4.316148 3.004545 2.769503 3.006785 4.234403 4.248261 3.850693 2.188186 4.984161 5.728027 1.096298 3.441514 6.240230 5.129337 2.168174 3.915487 3.437563 7.371304 6.454546 7.465959 2.344037 2.350903 3.561763 4.749440 5.068242 5.087893 4.755033 4.497726 4.786151 6.058385 6.475817 6.043532 0.000000 2.250212 4.012961 5.618304 3.942271 2.756900 3.808196 5.025207 4.939349 3.949943 2.164268 5.414949 6.934566 3.427806 1.092600 6.014029 6.454253 3.916900 2.187591 3.448752 7.425435 7.783956 8.211919 4.582178 4.450996 3.587630 5.920812 4.910859 4.827440 5.782496 3.384305 3.175657 7.532067 7.010603 7.568469 4.338200 0.000000 3.488974 0.992233 5.118710 2.650083 2.848192 4.239143 4.149859 5.269913 2.022406 2.251104 3.265473 6.476577 2.528992 2.717517 4.421605 3.769799 3.170665 3.320802 3.523833 5.650015 5.151685 5.956417 2.738077 4.341656 4.791330 4.531051 4.538102 5.642264 6.208816 2.399447 4.286011 7.223765 6.885414 6.660725 2.976541 3.260439 0.000000 4.157647 3.962027 4.857336 3.654648 4.584949 5.717955 3.445155 5.521608 2.756524 5.519154 2.177765 5.349067 6.436102 5.926821 1.097370 3.436644 7.533713 7.104348 7.835131 2.177928 3.916981 3.441762 4.485439 6.351870 6.440323 3.327366 2.851269 5.277009 6.571505 2.404409 4.004690 6.441766 5.113659 5.276989 6.501796 5.565339 4.594757 0.000000 5.558016 2.526340 5.031537 3.324338 4.719553 5.688130 3.983752 6.025181 2.738066 4.985950 2.168691 5.906316 4.854011 5.937480 3.428310 1.094642 5.703625 6.648995 6.553228 3.919432 2.184658 3.448205 2.898284 5.538426 6.668954 3.464968 4.660059 6.585621 6.865095 3.769421 5.869534 6.732292 6.486812 5.503690 4.446165 6.366217 3.389652 4.333205 0.000000 5.861528 4.657571 6.779219 5.212546 4.736095 5.101482 6.608382 6.530415 5.591229 3.451428 6.775298 8.204703 2.173723 3.920010 8.083085 6.816157 1.095642 3.437125 2.181258 9.227413 8.136508 9.254622 4.654597 4.514318 5.256273 7.108616 7.332600 7.266134 6.964024 6.083543 6.675176 8.492124 8.920419 8.528069 2.488236 5.012486 3.916328 8.326869 5.971737 0.000000 4.701086 5.076729 7.697417 5.819148 4.746782 5.634310 7.160395 7.025004 5.668370 3.447677 7.106171 9.112951 3.915193 2.175323 7.919062 7.868013 3.437191 1.095876 2.178457 9.279730 9.233078 9.874017 6.110426 5.909033 5.298066 7.957044 7.244511 7.112136 7.729087 5.321583 5.654386 9.625502 9.341277 9.691989 5.011351 2.517676 4.134900 7.628467 7.516052 4.346256 0.000000 6.071302 5.356659 8.158123 6.308173 5.480685 6.129655 7.785557 7.652576 6.332763 3.945701 7.678799 9.632553 3.443765 3.447912 8.803624 8.029777 2.182718 2.182293 1.095648 10.067499 9.394421 10.336096 6.145793 5.936930 5.958068 8.438201 8.213562 8.089038 8.205883 6.422714 7.023776 10.022345 10.130034 10.089489 4.340600 4.357729 4.422272 8.808386 7.362217 2.515841 2.514900 0.000000 6.576221 5.714197 6.313220 5.570994 6.804291 7.775995 5.045263 7.328613 4.730620 7.768745 3.449211 6.358826 8.472996 8.311959 2.178839 3.921338 9.568264 9.426638 10.011266 1.096074 3.439984 2.179996 6.117821 8.261054 8.626939 4.408512 4.637317 7.168314 8.259101 4.739297 6.314751 7.437783 6.116201 5.885223 8.337039 8.036664 6.560147 2.505335 5.015290 10.217962 9.984071 10.947790 0.000000 7.548230 4.837193 6.445937 5.362632 6.900918 7.756776 5.427271 7.715990 4.725876 7.405973 3.446618 6.829614 7.347600 8.329046 3.915899 2.176274 8.210105 9.098288 9.051079 3.438655 1.096190 2.179687 5.069459 7.653746 8.803202 4.509488 5.926633 8.182703 8.493982 5.566800 7.642028 7.685162 7.300836 6.081400 6.856459 8.621561 5.787738 5.013036 2.517284 8.413124 9.909935 9.829898 4.346729 0.000000 7.950432 6.050517 6.989597 6.229422 7.726539 8.618867 5.855166 8.263223 5.461849 8.525282 3.939547 7.030946 8.843059 9.294240 3.443632 3.445811 9.850499 10.257507 10.520733 2.181515 2.183529 1.096032 6.346349 8.799706 9.619663 4.907097 5.919989 8.425973 9.095580 5.930386 7.820246 8.004720 7.139469 6.258371 8.483633 9.297523 7.025330 4.347952 4.355975 10.260543 10.950750 11.383805 2.513892 2.513536 0.000000 0.3992428 0.2038275 0.1567002 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= 260 260 260 260 260 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 14265 LenP2D= 45271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 8.85D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 259 259 259 259 259 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -941.328390690533 -941.452115549150 -0.123724858617 -941.695337157523 -0.243221608373 -941.709369636243 -0.014032478721 -941.716449498600 -0.007079862357 -941.717082574726 -0.000633076126 -941.717114614073 -0.000032039347 -941.717118411674 -0.000003797601 -941.717024941275 0.000093470399 -941.717025376626 -0.000000435351 -941.717025356049 0.000000020577 -941.717025669041 -0.000000312992 -941.717025675891 -0.000000006850 -941.717025676423 -0.000000000532 -941.717025676450 -0.000000000027 -941.717025676488 -0.000000000039 -941.717025676 16 9.383015329895e+02 -5.916539024638e+03 2.174910914557e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284364. IVT= 234100 IEndB= 234100 NGot= 983040000 MDV= 352272585 LenX= 352272585 LenY= 352201388 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.49063237e-01 9.84625184e-01 -5.59951625e-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 42 43 44 45 8 8 7 6 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 1 1 1 0.021729517 -0.017950875 0.025012239 0.012566202 -0.022928522 0.021003633 0.003237421 0.003899736 -0.002040580 -0.008845574 0.011241974 0.000961588 -0.004686281 0.004061274 -0.015984360 0.000787845 0.003614030 -0.004268167 0.006537965 -0.000786396 -0.025762349 0.005855988 -0.005377346 -0.015909079 -0.003074778 0.003618455 -0.003343754 -0.015849234 0.022163145 0.016130347 0.017945369 0.007639683 0.008353333 -0.003564767 0.000962148 -0.011213220 -0.001282558 0.000614963 -0.011654864 0.009331099 -0.002099573 0.012749272 -0.013228524 0.002709416 0.006863618 -0.004789333 -0.007374400 -0.013033380 0.001401238 -0.004220542 -0.009942357 0.004711497 -0.002574021 0.005467830 0.009739884 -0.011080836 -0.002636379 -0.009742888 0.005984127 0.006006552 -0.002015226 -0.006837073 -0.008467197 -0.013018424 -0.003690299 -0.004116028 -0.001125777 -0.001096009 -0.005399671 -0.001043948 -0.002282772 -0.004672608 0.005588835 -0.002368387 0.003570147 -0.005857743 -0.004863478 0.002177595 -0.002087696 0.002057000 0.017589927 0.000084157 0.005467594 0.016633350 -0.000431085 0.005482204 -0.002509831 0.004061918 0.002260589 0.004249134 -0.011007838 0.013261717 0.002219497 0.003449169 0.004411980 -0.002532314 -0.002856738 0.006014293 0.013496210 -0.005377970 -0.003308743 -0.000984436 -0.003954625 0.004752210 -0.004750575 -0.005940967 0.005646238 0.002278379 0.007112517 -0.003850121 -0.014556735 0.003139050 0.003744538 0.005276283 0.006947051 -0.003010966 0.000042676 0.001030532 -0.002024129 -0.006495138 0.003173744 -0.002776639 0.005108424 0.004518227 -0.005151932 -0.001564357 -0.005611886 0.002611987 0.003036628 -0.001231328 -0.004676012 -0.004740794 -0.006324035 -0.001890230 -0.001648491 0.025762349 0.008517875 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -941.744492322222 -941.744524007440 -0.000031685217 -941.744523803103 0.000000204337 -941.744524138547 -0.000000335444 -941.744524159552 -0.000000021005 -941.744524162039 -0.000000002487 -941.744524162066 -0.000000000027 -941.744524162076 -0.000000000010 -941.744524162097 -0.000000000021 -941.744524162 9 9.368950381269e+02 -5.848280310829e+03 2.141661870613e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284364. IVT= 234100 IEndB= 234100 NGot= 983040000 MDV= 352272585 LenX= 352272585 LenY= 352201388 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= 35511 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 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 V V V V V V -18.765798 -18.740646 -13.996769 -9.971063 -9.944686 -9.930533 -9.923011 -9.919242 -9.915757 -9.910675 -9.910339 -9.909304 -9.908610 -9.907973 -9.905338 -9.903592 -9.902219 -9.901624 -9.900684 -9.899812 -9.899567 -9.894234 -0.938041 -0.911219 -0.850357 -0.782353 -0.770744 -0.732050 -0.707596 -0.683968 -0.677028 -0.672492 -0.667233 -0.627951 -0.608017 -0.574948 -0.560213 -0.548948 -0.540834 -0.528972 -0.512045 -0.499089 -0.470210 -0.456860 -0.451803 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22.719419 22.778065 22.787766 31.544250 41.546239 41.582161 29.117298 29.117639 22.048950 15.959740 15.958641 15.957840 15.956793 15.953673 15.957325 15.954916 15.954852 15.955992 15.955893 15.956166 15.953986 15.954387 15.955393 15.955841 15.956197 15.955885 15.954701 15.954400 2.446126 2.505861 1.746450 1.510715 1.507544 1.598338 1.499740 1.542278 1.607533 1.603046 1.607023 1.557052 1.615581 1.498704 1.481312 1.470403 1.423190 1.479655 1.513917 1.451793 1.030716 1.182157 1.180422 1.377966 1.304259 1.229159 1.244223 1.317240 1.344969 1.316502 1.293161 1.425417 1.379319 1.242501 1.192961 1.210200 1.336587 1.215852 1.093240 1.431270 1.319354 1.236281 1.146789 1.475296 1.283155 1.337203 1.527110 1.449398 1.607279 1.787828 1.873932 1.856943 1.385521 1.503779 1.148604 1.324097 2.053067 1.670994 1.421518 1.419188 1.450691 1.376802 1.473098 1.469887 1.523322 1.433251 1.482011 1.546644 1.203504 1.495497 1.344227 1.492158 1.490511 1.343198 1.251901 1.187990 1.183368 1.179582 1.282319 1.206798 1.359785 1.435119 1.403914 1.269686 1.320254 1.582786 1.360758 1.334366 1.355178 1.388960 1.472672 1.681840 1.596333 1.267742 1.346647 1.085984 1.519810 1.292354 1.440522 1.389834 1.315421 1.529318 1.549456 1.665668 1.359913 1.521903 1.472968 1.395017 1.603427 1.548692 1.457197 1.626643 1.658264 1.710707 1.476718 1.773496 1.699075 1.993043 1.666692 1.930133 1.755716 1.846938 1.859005 1.946663 1.709923 1.775858 1.576167 1.788479 1.907704 1.885264 1.703859 1.786000 1.910768 1.987609 1.790961 2.370552 1.877573 1.998800 2.016704 2.058136 2.039513 2.209407 2.016130 2.021100 2.027753 1.914194 1.871893 1.999280 2.007111 2.124593 2.086430 2.206025 2.228120 2.231785 2.409293 2.581672 2.538295 2.450548 2.491651 2.443182 2.247293 2.003064 2.033680 2.200500 2.236099 2.231467 2.789606 2.495284 2.468905 2.470020 2.544594 2.416815 2.684921 2.968183 2.941740 2.711766 2.390627 2.652342 2.915729 2.911561 2.902690 2.855539 3.053725 2.914008 2.927245 3.006786 2.940816 2.912164 2.654520 2.970603 2.797210 3.053565 2.980762 2.883716 2.836958 2.762177 2.820949 2.727767 2.637902 2.758083 2.816597 2.649680 2.808945 2.645259 2.805039 2.678613 2.775856 2.761313 2.796229 3.050363 2.838856 2.866461 2.829571 2.808202 3.342837 2.954616 3.044820 2.946374 3.653204 3.645609 4.950057 5.069201 57.407921 57.406252 57.409425 57.410411 57.406134 57.402479 57.403795 57.408682 57.407535 57.396021 57.399968 57.396400 57.397346 57.394213 57.396560 57.380558 57.398071 57.382376 57.382428 80.071920 105.846803 105.843383 9.368950381269D+02 PT14994S Mon Jan 8 07:41:32 2018 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 42 43 44 45 O O N C 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 H H H -0.460275 -0.403973 -0.011046 -0.245217 0.178974 -0.489194 -0.531336 -0.465655 -0.299021 0.455339 0.547464 -0.644140 -0.456669 -0.392403 -0.424268 -0.418986 -0.268327 -0.226569 -0.248139 -0.256510 -0.253541 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174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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|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|V|V|V|V|V|V -18.76580 -18.74065 -13.99677 -9.97106 -9.94469 -9.93053 -9.92301 -9.91924 -9.91576 -9.91068 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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 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13234 0.85942 0.94013 0.94018 1.25834 1.15535 1.02570 0.46319 0.37145 0.33234 1.13234 0.85944 0.94266 0.92949 1.02926 1.11661 1.29304 0.24503 0.40229 0.50192 1.15939 0.83088 0.83164 0.73858 0.91246 0.92172 1.18066 0.05105 0.06043 0.34012 1.17434 0.81392 0.72296 0.59613 0.84298 0.86250 0.90935 0.05107 0.02787 0.14047 1.17450 0.81372 0.73412 0.58359 0.89805 0.89563 0.70136 0.06317 0.03426 -0.03852 1.17428 0.81407 0.72288 0.64223 0.89511 0.84942 0.92536 0.13962 0.08111 0.22309 1.17432 0.81405 0.72509 0.69012 0.91581 0.82414 0.89263 0.17903 0.05704 0.24797 1.17434 0.81416 0.72920 0.64370 0.82305 0.90849 0.89674 0.05196 0.16055 0.22609 1.17442 0.81389 0.73227 0.67950 0.85698 0.76762 0.92723 0.08893 0.05011 0.17483 1.17439 0.81381 0.74815 0.47264 0.84271 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0.01708 0.51200 0.23791 0.51278 0.25984 0.50989 0.25967 0.51443 0.21730 0.50980 0.31979 0.51035 0.32960 0.51536 0.24903 0.51300 0.25963 0.48618 0.18351 0.51321 0.26091 0.50891 0.30389 0.51277 0.25318 0.51647 0.24613 0.51057 0.19462 0.48257 0.15997 0.51666 0.24922 0.51272 0.22425 0.51586 0.25586 0.51576 0.25741 0.51558 0.25563 0.51650 0.26071 0.51629 0.26155 0.51614 0.25874 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 42 43 44 45 O O N C 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 H H H -0.478448 -0.452070 -0.026916 -0.141597 0.140133 -0.467158 -0.520208 -0.428295 -0.265758 0.298603 0.494530 -0.624486 -0.380324 -0.385445 -0.448610 -0.375942 -0.252126 -0.220383 -0.238628 -0.237544 -0.234684 -0.242501 0.250087 0.227382 0.230434 0.268270 0.170405 0.160052 0.235611 0.227372 0.330308 0.225874 0.187204 0.234053 0.237405 0.294811 0.357461 0.234117 0.263034 0.228278 0.226826 0.228797 0.222793 0.222160 0.225119 0.00000 1.36914495e-01 1.30698733e+00 -8.88440799e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3480 3.3220 -0.2258 3.3478 -121.3246 -129.2227 -126.1052 -7.4872 -2.2759 4.1893 4.2262 -3.6719 -0.5544 -7.4872 -2.2759 4.1893 -14.0047 33.8103 8.8978 29.8855 -47.9948 -0.7027 4.8396 -19.4695 -2.4117 -11.2752 -5769.4127 -2801.2450 -813.1534 -66.4789 -6.6228 -24.3030 41.7404 -41.2241 83.7031 -1431.5458 -1073.5305 -597.6951 52.4667 23.0195 -3.8887 0 -941.7445242 3.698E-9 9.525E-6 3.1421073,-2.7299392,-0.412168,-5.5665754,-1.6920915,3.1146422 C01 [X(C19H23N1O2)] 0.1369145 1.3069873 -0.0888441 @ -0.000004172 0.000028251 0.000003404 0.000005119 -0.000028726 -0.000018491 -0.000001467 0.000000168 -0.000004670 -0.000009640 -0.000010748 -0.000007137 -0.000023654 0.000001724 0.000008602 -0.000003408 0.000011133 0.000003797 -0.000008703 0.000012858 -0.000013878 0.000003182 0.000014068 0.000030462 -0.000031295 0.000018937 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-0.000004328 0.000003499 -0.000005673 0.000010896 -0.000005351 -0.000004779 0.000001130 -0.000001087 -0.000005903 -0.000003428 -0.000005509 0.000003612 0.000001958 0.000007644 0.000003125 0.000000124 0.000003413 -0.000000502 0.000002702 0.000007418 0.000000446 0.000002720 -0.000005666 -0.000000852 0.000004900 -0.000002960 -0.000001897 0.000004026 -0.000009692 -0.000002539 274.2087999999998 AuxInfo=1/0/N:12,22,19,20,21,17,18,15,16,13,14,6,8,7,11,10,4,9,5,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3/rA:45OONCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s3s4;s3s6;s2s4;s5;s9;s3;s10;s10;s11;s11;s13;s14;s17s18;s15;s16;s20s21;s4;s6;s6;s7;s7;s8;s8;s9;s1;s12;s12;s12;s13;s14;s2;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000227138 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2087999999998 0 1 AuxInfo=1/0/N:12,22,19,20,21,17,18,15,16,13,14,6,8,7,11,10,4,9,5,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3/rA:45OONCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s3s4;s3s6;s2s4;s5;s9;s3;s10;s10;s11;s11;s13;s14;s17s18;s15;s16;s20s21;s4;s6;s6;s7;s7;s8;s8;s9;s1;s12;s12;s12;s13;s14;s2;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26971.inp" -scrdir="/scratch/" chk=000227138-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 000227138 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 16 16 14 12 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 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 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 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 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| 0.000113 0.000037 0.065322 0.015830 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.599908e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1827.9788850324 266 620 266 80 80 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 45 45 45 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 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:12,22,19,20,21,17,18,15,16,13,14,6,8,7,11,10,4,9,5,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3/rA:45OONCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s3s4;s3s6;s2s4;s5;s9;s3;s10;s10;s11;s11;s13;s14;s17s18;s15;s16;s20s21;s4;s6;s6;s7;s7;s8;s8;s9;s1;s12;s12;s12;s13;s14;s2;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.818571 0.000000 3.627867 4.984463 0.000000 2.492540 2.503179 2.512307 0.000000 1.484081 3.215021 2.962215 1.575783 0.000000 2.478875 4.602954 2.473097 2.561092 1.557339 0.000000 3.045459 3.846370 1.479097 1.548707 2.556387 2.910319 0.000000 3.061318 5.398121 1.474711 2.966351 2.574016 1.538721 2.440973 0.000000 2.971814 1.475044 3.906062 1.568615 2.602908 3.965456 2.589317 4.415185 0.000000 2.412762 3.028392 4.354778 2.605745 1.535909 2.519384 3.944727 3.906601 3.135538 0.000000 4.248101 2.393813 4.339567 2.582924 3.950970 5.119486 2.920395 5.225600 1.522628 4.624340 0.000000 4.810037 6.228590 1.475821 3.829939 4.378634 3.805801 2.452659 2.456237 5.036634 5.814973 5.132356 0.000000 3.758636 3.282480 4.808956 3.182977 2.563426 3.102685 4.567445 4.525902 3.783296 1.421826 5.115266 6.275564 0.000000 2.688267 3.614173 5.529410 3.725436 2.573144 3.582595 5.010958 4.922886 3.845364 1.417964 5.359504 6.941957 2.443269 0.000000 4.649617 3.621183 4.802400 3.516162 4.740597 5.854710 3.363454 5.690121 2.553112 5.609193 1.415767 5.297011 6.311218 6.190635 0.000000 5.416560 2.816657 4.899872 3.330231 4.819033 5.840229 3.682611 5.970322 2.550965 5.327389 1.417469 5.615650 5.462567 6.204737 2.441797 0.000000 4.868760 4.028980 6.214678 4.517795 3.865970 4.389633 5.954090 5.869003 4.859690 2.462571 6.171161 7.677876 1.411400 2.824400 7.401086 6.420739 0.000000 4.100673 4.301932 6.788872 4.915380 3.873054 4.742159 6.301798 6.181991 4.907921 2.459302 6.374948 8.233170 2.819334 1.414610 7.298943 7.062341 2.441958 0.000000 5.011826 4.489904 7.086371 5.244980 4.385108 5.076937 6.707062 6.588720 5.346299 2.850055 6.739252 8.560787 2.450614 2.454018 7.849124 7.165554 1.415288 1.412919 0.000000 6.023392 4.762384 5.681774 4.728660 6.062801 7.069965 4.359746 6.747114 3.855434 6.953113 2.458838 5.897456 7.549051 7.582355 1.414014 2.825323 8.627019 8.656578 9.139358 0.000000 6.631926 4.178664 5.763876 4.589607 6.122255 7.056508 4.609424 6.984502 3.850571 6.724959 2.455548 6.185739 6.851932 7.591066 2.819770 1.412131 7.798440 8.454794 8.555751 2.444924 0.000000 6.893583 4.990606 6.113068 5.171415 6.656603 7.601395 4.898022 7.331313 4.365835 7.435795 2.843518 6.314463 7.784999 8.199166 2.449310 2.452355 8.804486 9.172750 9.456077 1.413893 1.415524 0.000000 3.435917 2.580582 2.742260 1.107415 2.191154 2.823023 2.153303 3.346590 2.173448 2.813089 2.954342 4.056225 2.854982 4.116969 4.119173 3.222573 4.159825 5.108842 5.134348 5.173034 4.488810 5.327055 0.000000 3.427577 4.709862 2.740223 2.852486 2.185344 1.104291 3.333432 2.157527 4.309834 2.723565 5.399923 4.065304 2.755479 3.969992 6.316315 5.870562 4.002431 4.918674 4.938919 7.461923 7.086723 7.802296 2.667024 0.000000 2.665118 5.310181 3.433658 3.511545 2.174061 1.105896 3.901469 2.186936 4.762696 2.735395 6.026380 4.630790 3.413761 3.449484 6.702725 6.830090 4.488660 4.517305 4.958788 7.972053 8.078079 8.588805 3.836034 1.788131 0.000000 4.042316 4.007341 2.104712 2.172084 3.510210 3.907814 1.102758 3.383427 2.809531 4.757529 2.557759 2.619421 5.208302 5.855132 2.949047 3.033916 6.555411 7.081052 7.389157 3.666731 3.734273 4.009213 2.457059 4.148675 4.945676 0.000000 2.770975 4.244631 2.160014 2.205609 2.872050 3.355576 1.127555 2.748137 2.818632 4.322424 3.101738 2.779345 5.212290 5.139858 3.105265 4.158901 6.564357 6.508436 7.127257 4.148847 4.986308 4.984473 3.096222 4.048535 4.155028 1.782475 0.000000 2.799626 5.767143 2.159929 3.417400 2.898649 2.203296 2.755683 1.129344 4.639298 4.295112 5.432973 2.780938 5.182249 5.058656 5.651933 6.378552 6.491191 6.395043 7.018420 6.727926 7.348819 7.504852 4.071104 3.100435 2.506252 3.742953 2.580796 0.000000 4.057685 6.375089 2.113474 3.963194 3.523288 2.173231 3.393839 1.105554 5.464859 4.688264 6.234534 2.649796 5.128453 5.709867 6.709215 6.871111 6.402913 6.879191 7.184160 7.693526 7.834797 8.209151 4.157569 2.455913 2.534956 4.204828 3.749418 1.785452 0.000000 2.454229 2.129658 4.303370 2.176596 2.673597 4.133243 2.987954 4.566269 1.110624 3.226278 2.161954 5.385282 4.205162 3.575352 2.647114 3.437136 5.214517 4.721480 5.437936 4.052028 4.604569 4.854770 3.055676 4.712188 4.747134 3.404249 2.805532 4.531727 5.663265 0.000000 0.990833 4.461100 3.188545 2.725366 2.024626 2.568976 2.729219 2.614582 3.361912 3.270953 4.392294 4.162047 4.526928 3.660809 4.574809 5.598165 5.726015 5.070904 5.956627 5.865028 6.693197 6.810491 3.725140 3.615420 2.812356 3.752267 2.213236 2.072014 3.609673 2.865107 0.000000 5.487621 7.059596 2.120564 4.622035 4.969051 4.074448 3.404653 2.691864 5.959216 6.326726 6.147567 1.104657 6.671416 7.484511 6.387453 6.548687 8.036917 8.725392 8.974616 6.975785 7.124283 7.322757 4.711746 4.187618 4.777534 3.625164 3.792460 3.126048 2.408076 6.330553 4.853006 0.000000 4.786576 6.630720 2.176231 4.265355 4.702519 4.244854 2.793150 2.800795 5.303406 6.218119 5.362303 1.119795 6.885606 7.189837 5.253017 6.042543 8.292209 8.548490 9.040754 5.830441 6.551765 6.453885 4.732042 4.741140 4.934197 3.034798 2.650784 2.656379 3.073230 5.443414 3.975886 1.800166 0.000000 5.477376 6.264997 2.119553 4.077702 4.956905 4.585280 2.684732 3.404672 5.107930 6.337556 4.898734 1.104034 6.684665 7.521180 5.035025 5.163364 8.074878 8.781334 9.031205 5.406750 5.527064 5.640103 4.163545 4.712549 5.515551 2.373245 3.126471 3.793931 3.650499 5.594175 4.896624 1.788151 1.798781 0.000000 4.182411 3.468113 4.316149 3.004545 2.769503 3.006785 4.234403 4.248261 3.850693 2.188187 4.984162 5.728027 1.096298 3.441515 6.240230 5.129338 2.168174 3.915487 3.437563 7.371305 6.454546 7.465960 2.344037 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2.851268 5.277010 6.571505 2.404409 4.004690 6.441766 5.113659 5.276989 6.501796 5.565339 4.594757 0.000000 5.558016 2.526339 5.031537 3.324338 4.719552 5.688130 3.983753 6.025180 2.738067 4.985951 2.168691 5.906316 4.854011 5.937480 3.428310 1.094642 5.703624 6.648995 6.553229 3.919432 2.184659 3.448205 2.898284 5.538427 6.668954 3.464969 4.660059 6.585622 6.865095 3.769421 5.869534 6.732293 6.486812 5.503691 4.446165 6.366216 3.389652 4.333205 0.000000 5.861528 4.657572 6.779219 5.212546 4.736095 5.101482 6.608382 6.530415 5.591229 3.451428 6.775297 8.204703 2.173724 3.920011 8.083085 6.816157 1.095642 3.437125 2.181258 9.227414 8.136508 9.254622 4.654597 4.514318 5.256274 7.108616 7.332600 7.266134 6.964024 6.083543 6.675176 8.492125 8.920419 8.528068 2.488236 5.012485 3.916328 8.326868 5.971736 0.000000 4.701086 5.076729 7.697417 5.819147 4.746781 5.634309 7.160395 7.025003 5.668370 3.447676 7.106171 9.112951 3.915192 2.175322 7.919062 7.868013 3.437190 1.095876 2.178456 9.279730 9.233077 9.874018 6.110425 5.909032 5.298066 7.957044 7.244511 7.112136 7.729086 5.321583 5.654385 9.625502 9.341277 9.691988 5.011350 2.517676 4.134900 7.628467 7.516051 4.346255 0.000000 6.071303 5.356659 8.158123 6.308173 5.480685 6.129655 7.785557 7.652577 6.332763 3.945701 7.678799 9.632553 3.443766 3.447912 8.803624 8.029777 2.182719 2.182294 1.095648 10.067499 9.394422 10.336096 6.145792 5.936930 5.958069 8.438202 8.213562 8.089038 8.205883 6.422714 7.023776 10.022346 10.130034 10.089489 4.340600 4.357729 4.422272 8.808385 7.362217 2.515842 2.514900 0.000000 6.576221 5.714196 6.313220 5.570995 6.804292 7.775995 5.045263 7.328613 4.730620 7.768746 3.449211 6.358826 8.472996 8.311959 2.178839 3.921338 9.568264 9.426638 10.011267 1.096073 3.439984 2.179996 6.117821 8.261054 8.626939 4.408512 4.637316 7.168315 8.259102 4.739297 6.314752 7.437783 6.116201 5.885223 8.337039 8.036663 6.560147 2.505336 5.015290 10.217962 9.984072 10.947790 0.000000 7.548230 4.837193 6.445937 5.362632 6.900918 7.756775 5.427272 7.715990 4.725877 7.405974 3.446618 6.829614 7.347599 8.329046 3.915899 2.176274 8.210104 9.098288 9.051079 3.438656 1.096190 2.179687 5.069459 7.653747 8.803202 4.509488 5.926633 8.182703 8.493982 5.566800 7.642028 7.685162 7.300837 6.081400 6.856459 8.621561 5.787738 5.013035 2.517284 8.413123 9.909935 9.829898 4.346729 0.000000 7.950432 6.050516 6.989596 6.229422 7.726539 8.618866 5.855165 8.263222 5.461849 8.525282 3.939546 7.030945 8.843058 9.294240 3.443632 3.445810 9.850498 10.257507 10.520733 2.181515 2.183529 1.096031 6.346349 8.799705 9.619663 4.907096 5.919988 8.425973 9.095580 5.930386 7.820246 8.004719 7.139469 6.258370 8.483633 9.297522 7.025330 4.347952 4.355975 10.260542 10.950750 11.383805 2.513892 2.513536 0.000000 C19H23NO2 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 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:12,22,19,20,21,17,18,15,16,13,14,6,8,7,11,10,4,9,5,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3/rA:45OONCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s3s4;s3s6;s2s4;s5;s9;s3;s10;s10;s11;s11;s13;s14;s17s18;s15;s16;s20s21;s4;s6;s6;s7;s7;s8;s8;s9;s1;s12;s12;s12;s13;s14;s2;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3992428 0.2038275 0.1567002 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= 15931 NPrTT= 80731 LenC2= 14265 LenP2D= 45271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 8.85D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 259 259 259 259 259 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -941.395347700388 -941.500896230343 -0.105548529955 -941.721311294739 -0.220415064395 -941.735527224573 -0.014215929834 -941.743896402073 -0.008369177500 -941.744545487605 -0.000649085533 -941.744585405805 -0.000039918200 -941.744590990152 -0.000005584347 -941.744567094444 0.000023895708 -941.744567335236 -0.000000240791 -941.744567455486 -0.000000120251 -941.744567730554 -0.000000275068 -941.744567737291 -0.000000006737 -941.744567737634 -0.000000000343 -941.744567737717 -0.000000000082 -941.744567737736 -0.000000000020 -941.744567738 16 9.368947542621e+02 -5.848279894755e+03 2.141661687722e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284808. IVT= 234544 IEndB= 234544 NGot= 939524096 MDV= 308756237 LenX= 308756237 LenY= 308685040 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= 35511 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640063452. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 3.64D+02 5.85D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 6.81D+01 1.46D+00. 135 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 2.67D-01 4.58D-02. 135 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 5.91D-05 8.03D-04. 78 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 1.69D-08 9.19D-06. 3 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 2.23D-12 7.69D-08. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 1.10D-15 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 624 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.338 -22.050 182.872 -0.236 12.031 187.275 415.312 -47.913 285.640 0.368 38.632 412.112 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5408.500S Mon Jan 8 08:04:21 2018 -18.76580 -18.74064 -13.99677 -9.97107 -9.94469 -9.93054 -9.92301 -9.91925 -9.91576 -9.91068 -9.91034 -9.90930 -9.90861 -9.90798 -9.90534 -9.90360 -9.90222 -9.90163 -9.90069 -9.89982 -9.89957 -9.89424 -0.93804 -0.91122 -0.85036 -0.78235 -0.77075 -0.73205 -0.70760 -0.68397 -0.67703 -0.67249 -0.66723 -0.62795 -0.60802 -0.57495 -0.56021 -0.54895 -0.54084 -0.52897 -0.51205 -0.49909 -0.47021 -0.45686 -0.45181 -0.44528 -0.43175 -0.42213 -0.41388 -0.40648 -0.40124 -0.39339 -0.39080 -0.38876 -0.37633 -0.37431 -0.36628 -0.36306 -0.36052 -0.35350 -0.34190 -0.32989 -0.32419 -0.32091 -0.31641 -0.31073 -0.30727 -0.30652 -0.29912 -0.29343 -0.28794 -0.27327 -0.26564 -0.23452 -0.22986 -0.22175 -0.21997 -0.21567 -0.19957 -0.17180 -0.04480 -0.03993 -0.03326 -0.03183 0.02424 0.06648 0.07437 0.08658 0.08915 0.09074 0.09655 0.10222 0.10343 0.10628 0.12071 0.12484 0.12710 0.13277 0.13404 0.13649 0.13927 0.14418 0.14555 0.14995 0.15245 0.16223 0.16351 0.16907 0.17059 0.17984 0.18519 0.18907 0.19875 0.20198 0.20544 0.21008 0.21675 0.22155 0.22546 0.22990 0.23772 0.24235 0.24406 0.25606 0.26068 0.26997 0.27398 0.27799 0.28196 0.28860 0.29735 0.29927 0.30219 0.31377 0.32154 0.32441 0.32973 0.33317 0.34115 0.34637 0.35322 0.35693 0.36026 0.36427 0.36830 0.37019 0.37430 0.38577 0.38900 0.39370 0.39506 0.40429 0.41067 0.41377 0.41978 0.42170 0.42357 0.43308 0.43838 0.44398 0.44948 0.45482 0.47081 0.47650 0.48768 0.49711 0.50352 0.51419 0.52449 0.54599 0.55430 0.55691 0.56563 0.57276 0.58560 0.60606 0.61004 0.61822 0.62136 0.62385 0.63272 0.64134 0.64648 0.66112 0.66597 0.69337 0.70072 0.71164 0.72601 0.73636 0.77322 0.78361 0.80106 0.81047 0.83224 0.84511 0.86464 0.86852 0.88074 0.88960 0.91697 0.91909 0.92516 0.93571 0.94206 0.94721 0.95754 0.98248 0.99648 1.00444 1.02884 1.03741 1.04642 1.04795 1.06028 1.07485 1.08377 1.09268 1.11860 1.12928 1.14374 1.15724 1.16440 1.17835 1.18190 1.18439 1.19136 1.22442 1.23252 1.24492 1.26661 1.28056 1.29356 1.32309 1.35750 1.36792 1.39074 1.45949 1.50066 1.50669 1.53942 1.58630 1.75454 1.84581 22.32557 22.36604 22.50562 22.54946 22.55643 22.56029 22.56576 22.58907 22.61069 22.64208 22.64835 22.68066 22.68221 22.68647 22.68956 22.71330 22.71941 22.77806 22.78776 31.54425 41.54624 41.58216 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 42 43 44 45 O O N C 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 H H H -0.478402 -0.452063 -0.026903 -0.141599 0.139859 -0.467185 -0.520168 -0.428287 -0.265725 0.298526 0.494479 -0.624476 -0.380160 -0.385556 -0.448610 -0.375935 -0.252074 -0.220408 -0.238626 -0.237508 -0.234688 -0.242523 0.250127 0.227420 0.230464 0.268272 0.170404 0.160067 0.235615 0.227364 0.330324 0.225866 0.187209 0.234049 0.237402 0.294852 0.357467 0.234118 0.263043 0.228267 0.226825 0.228799 0.222784 0.222165 0.225130 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 O N C C C C C C C C C C C C C C C C C C C -0.148078 -0.094595 -0.026903 0.108527 0.139859 -0.009301 -0.081492 -0.032605 -0.038361 0.298526 0.494479 0.022648 -0.142759 -0.090704 -0.214493 -0.112892 -0.023807 0.006417 -0.009827 -0.014723 -0.012523 -0.017393 0.00000 9.37163480e-02 1.31331763e+00 -3.52444216e-02 2.61337652e+02 -2.20500889e+01 1.82871610e+02 -2.35760255e-01 1.20309417e+01 1.87275047e+02 -11.7528 -2.1655 -0.0007 -0.0005 0.0002 12.5982 18.3731 39.0987 45.3662 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0902 39.0027 45.3285 57.1231 69.6676 81.7964 126.2248 165.7375 172.8037 187.0297 208.0257 221.2619 230.8063 243.4880 256.1977 278.9236 299.8705 311.0780 351.4150 354.0090 368.7751 393.1332 404.3174 404.9607 410.4611 448.6148 490.9457 533.4162 539.1746 552.9515 558.4580 615.2781 616.5185 620.3819 650.8985 703.8273 708.0829 715.4953 766.3894 771.2832 775.6149 819.0500 855.1441 856.7121 862.0532 884.4982 920.7696 929.3121 956.4894 964.5016 977.5660 984.9298 988.1475 989.6462 990.6380 995.0507 1000.4693 1003.0991 1023.5219 1028.0614 1033.7426 1063.1644 1066.4997 1080.3676 1088.3791 1099.7215 1112.1323 1124.2181 1145.3186 1156.6938 1167.4863 1171.1099 1173.3218 1182.1338 1184.3279 1192.6023 1201.3056 1232.2377 1237.4879 1262.3601 1287.3392 1295.7615 1301.1502 1317.0496 1320.9688 1327.6493 1351.1681 1356.5657 1373.6601 1375.9518 1377.9142 1395.5145 1432.9645 1434.4313 1436.9653 1441.7262 1464.1821 1466.0291 1479.1773 1480.3976 1482.2102 1484.2404 1586.3643 1594.3566 1609.7590 1614.3998 2754.5044 2777.4807 2859.8315 2970.7581 3006.1573 3013.3341 3023.7252 3030.0170 3056.6573 3074.2160 3083.0659 3113.1155 3123.2547 3124.2762 3131.3113 3137.6120 3144.7323 3152.9830 3161.9728 3164.7385 3182.3211 3530.1167 3547.4212 4.9304 4.1213 3.9306 4.1494 4.0414 4.1668 3.0856 3.4860 1.5842 2.1147 4.0810 2.8709 1.7020 3.3455 2.4814 3.6146 3.6499 4.1130 1.8303 1.3782 2.0939 4.2004 2.8612 2.8333 3.4962 3.2084 4.2563 3.2463 3.6941 3.4958 3.4913 5.9430 6.3933 4.8234 3.7641 1.9940 1.8339 2.7302 1.8373 2.1576 2.3042 3.4152 2.2105 1.3478 1.2520 3.6239 1.4872 1.4619 3.0773 2.5765 1.3881 1.4123 3.6737 4.2769 3.6954 1.6701 1.6918 1.3468 2.6739 2.2439 2.7596 1.7094 1.9711 1.6642 1.8137 2.4732 2.7675 1.7072 2.4234 1.8161 1.4565 1.0762 1.0638 1.1396 1.1341 1.1754 1.4323 2.0427 1.3585 1.5264 1.5825 1.3256 1.6463 1.3299 1.3154 1.3269 1.3647 1.5044 1.9554 2.7417 4.2328 2.2661 2.1778 1.1863 1.1080 2.0742 1.0734 1.0541 1.1378 2.1446 1.0638 2.2940 6.1231 6.1246 6.0493 6.1436 1.0711 1.0695 1.0565 1.0838 1.0622 1.0826 1.0729 1.0842 1.0871 1.1022 1.1012 1.0865 1.0853 1.0868 1.0881 1.0925 1.0939 1.0959 1.0992 1.0999 1.0949 1.0651 1.0654 0.0008 0.0037 0.0048 0.0080 0.0116 0.0164 0.0290 0.0564 0.0279 0.0436 0.1041 0.0828 0.0534 0.1169 0.0960 0.1657 0.1934 0.2345 0.1332 0.1018 0.1678 0.3825 0.2756 0.2738 0.3470 0.3804 0.6044 0.5442 0.6327 0.6298 0.6415 1.3256 1.4318 1.0938 0.9396 0.5820 0.5418 0.8235 0.6358 0.7562 0.8167 1.3498 0.9524 0.5828 0.5482 1.6704 0.7429 0.7439 1.6588 1.4121 0.7816 0.8072 2.1135 2.4679 2.1367 0.9743 0.9977 0.7984 1.6504 1.3973 1.7375 1.1384 1.3209 1.1444 1.2659 1.7623 2.0167 1.2713 1.8729 1.4316 1.1697 0.8697 0.8628 0.9383 0.9373 0.9849 1.2179 1.8275 1.2258 1.4332 1.5451 1.3113 1.6422 1.3592 1.3523 1.3780 1.4679 1.6312 2.1739 3.0582 4.7350 2.6002 2.6348 1.4381 1.3480 2.5402 1.3559 1.3348 1.4667 2.7692 1.3770 2.9775 9.0789 9.1728 9.2358 9.4340 4.7879 4.8609 5.0909 5.6354 5.6554 5.7919 5.7793 5.8650 5.9842 6.1372 6.1674 6.2040 6.2375 6.2505 6.2861 6.3369 6.3737 6.4191 6.4749 6.4904 6.5331 7.8203 7.8997 0.3565 0.1229 0.2669 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