Gaussian 09 GINC-KIMIK2022 CBGUSER 000175737 EM64L-G09RevD.01 21-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 278.1974999999998 0 1 AuxInfo=1/0/N:15,13,14,7,8,19,20,17,18,22,9,10,11,21,6,16,5,12,4,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(11,12,13)(20,21,22)/CRV:6.3,7.3,8.3,9.3,10.2,14.3,16.3,19.1/rA:43OOON1CCCCCCCCCCCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s1s5;s2s5;s3s5;s1s2s3;s7;s8;s13s14;s12;s16;s16;s17;s18;s19s20;s4s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3607.inp" -scrdir="/scratch/" chk=000175737.chk nprocshared=4 mem=7500MB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000175737 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 9 12 10 12 11 12 22 6 9 10 11 7 8 23 13 24 25 14 26 27 28 29 30 31 32 33 16 15 34 35 15 36 37 38 39 17 18 19 40 20 41 21 42 21 43 22 1.4339 1.4393 1.4339 1.4415 1.4339 1.4416 1.1619 1.5276 1.5378 1.5381 1.5381 1.5348 1.5347 1.0993 1.5269 1.0944 1.0942 1.5271 1.0942 1.0944 1.0955 1.0933 1.0934 1.0955 1.093 1.0929 1.5193 1.5255 1.096 1.0971 1.5254 1.097 1.096 1.0957 1.097 1.3971 1.3972 1.3949 1.086 1.3948 1.087 1.3948 1.0874 1.395 1.0874 1.429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A84 A85 A86 A87 9 10 11 6 6 6 9 9 10 5 5 5 7 7 8 6 6 6 13 13 24 6 6 6 14 14 26 1 1 1 5 5 28 2 2 2 5 5 30 3 3 3 5 5 32 1 1 1 2 2 3 7 7 7 15 15 34 8 8 8 15 15 36 13 13 13 14 14 38 12 12 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 12 12 9 10 11 10 11 11 7 8 23 8 23 23 13 24 25 24 25 25 14 26 27 26 27 27 5 28 29 28 29 29 5 30 31 30 31 31 5 32 33 32 33 33 2 3 16 3 16 16 15 34 35 34 35 35 15 36 37 36 37 37 14 38 39 38 39 39 17 18 18 19 40 40 20 41 41 21 42 42 21 43 43 20 22 22 110.4972 110.3969 110.4013 112.2543 112.1962 112.1973 106.5716 106.5802 106.6256 110.6784 110.6761 108.7106 110.857 107.9578 107.8519 111.6599 111.7154 111.3245 107.1194 107.3632 107.4087 111.6556 111.3102 111.7132 107.0241 107.4775 107.4099 109.9648 107.9931 105.8612 111.7855 113.0353 107.9115 110.0253 106.1134 107.9239 112.961 111.7261 107.8144 110.0218 106.216 105.9142 113.2086 113.1416 107.8585 110.3856 110.3182 110.7309 111.3673 106.9146 107.0249 111.6526 109.7146 109.4226 109.6291 109.4138 106.8894 111.6554 109.4285 109.7067 109.4083 109.6332 106.8898 111.5768 109.6765 109.4308 109.6731 109.4256 106.945 120.169 120.1507 119.6803 120.1647 122.0026 117.8328 120.1542 120.6713 119.1745 119.9968 119.1679 120.8353 120.0024 119.1414 120.8562 120.0016 119.9967 120.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A88 A89 4 4 22 22 21 21 42 42 -1 -2 180.0002 estimate D2E/DX2|estimate D2E/DX2 179.9933 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 D130 D131 D132 D133 D134 D135 D136 D137 D138 12 12 12 9 9 9 12 12 12 10 10 10 12 12 12 11 11 11 9 9 9 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 6 9 9 9 11 11 11 6 6 6 9 9 9 10 10 10 5 5 5 8 8 8 23 23 23 5 5 5 7 7 7 23 23 23 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 1 1 2 2 3 3 7 7 7 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 12 12 18 18 12 12 17 17 16 16 40 40 16 16 41 41 17 17 42 42 18 18 43 43 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 9 9 9 12 12 12 10 10 10 12 12 12 11 11 11 12 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 5 28 29 2 3 16 5 30 31 1 3 16 5 32 33 1 2 16 7 8 23 7 8 23 7 8 23 1 28 29 1 28 29 1 28 29 2 30 31 2 30 31 2 30 31 3 32 33 3 32 33 3 32 33 13 24 25 13 24 25 13 24 25 14 26 27 14 26 27 14 26 27 15 34 35 15 34 35 15 34 35 15 36 37 15 36 37 15 36 37 17 18 17 18 17 18 14 38 39 14 38 39 14 38 39 13 38 39 13 38 39 13 38 39 19 40 19 40 20 41 20 41 21 42 21 42 21 43 21 43 20 22 20 22 19 22 19 22 0.0487 -122.17 122.4612 61.7086 -61.8009 179.9068 0.6336 -121.8784 122.7726 -62.115 60.7842 177.3733 -0.6835 -123.5569 121.9223 62.1813 -60.7566 -177.2784 179.9973 -56.691 61.5878 60.011 -176.6773 -58.3985 -60.0047 63.307 -178.4141 179.9743 -60.0836 61.9112 -56.8204 63.1217 -174.8834 56.7619 176.704 -61.3012 179.6501 -61.9755 59.793 56.4085 174.7829 -63.4485 -57.1427 61.2317 -176.9997 -179.6237 -60.9618 62.1396 -56.3756 62.2862 -174.6123 57.1697 175.8316 -61.067 177.8304 57.8908 -62.1873 54.6232 -65.3163 174.6056 -63.3033 176.7571 56.679 -177.8243 62.637 -57.4313 -54.6159 -174.1545 65.7771 63.3752 -56.1635 -176.2318 -54.7909 -176.5395 66.4865 67.817 -53.9317 -170.9057 -177.076 61.1753 -55.7987 54.7844 -66.4919 176.5347 176.8242 55.5479 -61.4255 -68.0586 170.6651 53.6917 0.0003 179.9521 120.2912 -59.757 -120.2768 59.6751 54.4706 176.1983 -66.7776 176.2686 -62.0037 55.0204 -66.8118 54.9159 171.94 -54.4672 -176.1969 66.7841 66.8208 -54.9089 -171.928 -176.2599 62.0104 -55.0087 179.9627 -0.0253 0.0106 -179.9774 -179.9673 0.0344 -0.0152 179.9865 -0.0035 -179.9843 179.985 0.0042 0.0127 179.9835 -179.989 -0.0182 0.0009 -179.9316 179.9814 0.0489 -0.0056 179.927 -179.9758 -0.0432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 15225 NPrTT= 77553 LenC2= 12887 LenP2D= 41190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.90D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00368 0.00436 0.00519 0.00571 0.00638 0.01033 0.01114 0.01546 0.01858 0.01914 0.01965 0.02128 0.02146 0.02153 0.02155 0.02157 0.02169 0.02207 0.03484 0.03733 0.03904 0.04054 0.04140 0.04190 0.04257 0.04578 0.04742 0.04825 0.04898 0.04983 0.05168 0.05413 0.05548 0.05637 0.05708 0.05730 0.06055 0.06252 0.06718 0.07227 0.07699 0.07847 0.08060 0.08101 0.08138 0.08215 0.08236 0.08371 0.08993 0.09418 0.09745 0.10683 0.10929 0.11292 0.11548 0.11782 0.11947 0.12040 0.12094 0.12160 0.14473 0.14732 0.15542 0.15883 0.16001 0.16010 0.16590 0.19310 0.19637 0.20973 0.21257 0.22052 0.22589 0.23080 0.23648 0.24849 0.25397 0.26677 0.27297 0.27562 0.28049 0.28336 0.28983 0.29336 0.29559 0.30088 0.30184 0.31096 0.33481 0.33785 0.33945 0.34012 0.34036 0.34069 0.34119 0.34157 0.34170 0.34182 0.34285 0.34339 0.34406 0.34424 0.34505 0.34572 0.34618 0.34790 0.35047 0.35114 0.35212 0.35293 0.35543 0.36659 0.39112 0.41150 0.41840 0.42647 0.43061 0.46137 0.46536 0.46799 0.48038 1.22571 RFO step: Lambda=-1.35594179D-07. 1 2 0.00101472 0.00000052 0.00000067 0.00000061 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 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 A84 A85 A86 A87 A88 A89 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 D130 D131 D132 D133 D134 D135 D136 D137 D138 2.82447 2.76558 2.82036 2.75633 2.82730 2.78486 2.26068 2.94946 2.93863 2.93817 2.93366 2.93903 2.93947 2.10660 2.92316 2.09702 2.09179 2.92585 2.09142 2.09781 2.08761 2.08899 2.08312 2.09272 2.08534 2.08949 2.85222 2.92181 2.09174 2.09736 2.92110 2.09758 2.09186 2.09157 2.09719 2.67284 2.67056 2.65911 2.06596 2.66013 2.06507 2.68841 2.06782 2.68798 2.06791 2.72182 1.91085 1.90942 1.91258 1.96506 1.95177 1.99327 1.84045 1.84979 1.85237 1.97135 1.97852 1.85870 1.91117 1.87328 1.86387 1.94649 1.90745 1.93505 1.89532 1.91369 1.86355 1.94703 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2.92314 2.09702 2.09177 2.92584 2.09139 2.09777 2.08758 2.08899 2.08312 2.09275 2.08531 2.08945 2.85214 2.92184 2.09173 2.09732 2.92107 2.09757 2.09186 2.09156 2.09717 2.67284 2.67054 2.65911 2.06597 2.66014 2.06506 2.68843 2.06781 2.68796 2.06791 2.72180 1.91069 1.90914 1.91238 1.96510 1.95175 1.99330 1.84038 1.84981 1.85235 1.97141 1.97855 1.85865 1.91118 1.87333 1.86377 1.94650 1.90748 1.93499 1.89529 1.91376 1.86352 1.94702 1.92964 1.91145 1.90354 1.90551 1.86469 1.89876 1.84543 1.89256 1.95378 1.95110 1.91812 1.89929 1.84044 1.90106 1.96555 1.93821 1.91579 1.89136 1.84162 1.89519 1.96333 1.95186 1.91589 1.91267 1.89832 1.91671 1.90845 1.92908 1.89826 1.94053 1.91693 1.90879 1.92515 1.90758 1.86318 1.95211 1.90314 1.91457 1.90410 1.92547 1.86209 1.93599 1.92474 1.90596 1.92288 1.90851 1.86425 2.07717 2.10865 2.09686 2.09742 2.08148 2.10423 2.09592 2.08011 2.10713 2.09252 2.10328 2.08739 2.09416 2.10226 2.08677 2.08948 2.09684 2.09686 3.14173 3.14225 -0.40783 -2.50912 1.71772 1.28777 -0.79773 -2.87321 -0.42375 -2.53642 1.69159 -0.78807 1.29119 -2.90282 -0.42024 -2.52679 1.70336 1.30073 -0.78740 -2.89544 -2.98797 -0.80105 1.24323 1.22673 -2.86953 -0.82525 -0.87719 1.30974 -2.92917 -2.87298 -0.83999 1.32069 -0.74032 1.29267 -2.82984 1.21921 -3.03098 -0.87030 -2.91998 -0.88590 1.27077 1.22197 -3.02714 -0.87047 -0.73578 1.29831 -2.82821 -2.91020 -0.88096 1.28458 -0.73660 1.29263 -2.82502 1.21456 -3.03939 -0.87385 -3.06919 1.11823 -0.93124 0.99110 -1.10466 3.12905 -1.02584 -3.12160 1.11210 3.08983 0.96834 -1.08182 -0.97448 -3.09597 1.13706 1.04855 -1.07294 -3.12309 -0.99565 -3.13139 1.11251 1.10727 -1.02846 -3.06775 3.13744 1.00171 -1.03758 0.96908 -1.13838 3.11143 3.10562 0.99817 -1.03521 -1.14592 3.02981 0.99643 0.79089 -2.38469 2.90325 -0.27233 -1.28464 1.82297 0.96100 3.09616 -1.14358 3.09198 -1.05605 0.98739 -1.14787 0.98729 3.03073 -0.95080 -3.08704 1.15228 1.15610 -0.98014 -3.02401 -3.08693 1.06001 -0.98386 3.10625 -0.04666 -0.00159 3.12868 -3.10621 0.04195 0.00101 -3.13401 -0.00088 3.14047 -3.13101 0.01035 0.00203 -3.14012 3.13695 -0.00520 0.00391 -3.14017 -3.13745 0.00165 -0.00449 3.13959 3.13766 -0.00145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000015 0.004958 0.001015 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.164808e-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 R45 R46 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 9 12 10 12 11 12 22 6 9 10 11 7 8 23 13 24 25 14 26 27 28 29 30 31 32 33 16 15 34 35 15 36 37 38 39 17 18 19 40 20 41 21 42 21 43 22 1.4946 1.4635 1.4925 1.4586 1.4961 1.4737 1.1963 1.5608 1.5551 1.5548 1.5524 1.5553 1.5555 1.1148 1.5469 1.1097 1.1069 1.5483 1.1067 1.1101 1.1047 1.1054 1.1023 1.1074 1.1035 1.1057 1.5093 1.5462 1.1069 1.1099 1.5458 1.11 1.107 1.1068 1.1098 1.4144 1.4132 1.4071 1.0933 1.4077 1.0928 1.4226 1.0942 1.4224 1.0943 1.4403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A84 A85 A86 A87 9 10 11 6 6 6 9 9 10 5 5 5 7 7 8 6 6 6 13 13 24 6 6 6 14 14 26 1 1 1 5 5 28 2 2 2 5 5 30 3 3 3 5 5 32 1 1 1 2 2 3 7 7 7 15 15 34 8 8 8 15 15 36 13 13 13 14 14 38 12 12 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 12 12 9 10 11 10 11 11 7 8 23 8 23 23 13 24 25 24 25 25 14 26 27 26 27 27 5 28 29 28 29 29 5 30 31 30 31 31 5 32 33 32 33 33 2 3 16 3 16 16 15 34 35 34 35 35 15 36 37 36 37 37 14 38 39 38 39 39 17 18 18 19 40 40 20 41 41 21 42 42 21 43 43 20 22 22 109.4835 109.4016 109.5825 112.5895 111.8281 114.2057 105.4498 105.985 106.133 112.9503 113.361 106.4959 109.5018 107.3309 106.7919 111.5256 109.2887 110.87 108.5941 109.6464 106.7735 111.5566 110.5612 109.5161 109.0682 109.176 106.8387 108.7982 105.7417 108.4298 111.9363 111.7875 109.9023 108.8232 105.448 108.9144 112.6188 111.0549 109.7696 108.3732 105.5235 108.5948 112.4821 111.8242 109.77 109.5968 108.7497 109.8186 109.349 110.5391 108.7556 111.1876 109.8286 109.368 110.3005 109.2983 106.7498 111.8448 109.0449 109.695 109.0948 110.3225 106.693 110.9208 110.2781 109.2072 110.1719 109.3524 106.8129 119.0024 120.8276 120.1397 120.1748 119.2563 120.5655 120.0881 119.1824 120.7285 119.8919 120.5075 119.6006 119.9865 120.4488 119.5647 119.7186 120.1402 120.1411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A88 4 22 21 42 -1 180.0175 -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 D129 D130 D131 D132 D133 D134 D135 D136 D137 12 12 12 9 9 9 12 12 12 10 10 10 12 12 12 11 11 11 9 9 9 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 6 9 9 9 11 11 11 6 6 6 9 9 9 10 10 10 5 5 5 8 8 8 23 23 23 5 5 5 7 7 7 23 23 23 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 1 1 2 2 3 3 7 7 7 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 12 12 18 18 12 12 17 17 16 16 40 40 16 16 41 41 17 17 42 42 18 18 43 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 9 9 9 12 12 12 10 10 10 12 12 12 11 11 11 12 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 5 28 29 2 3 16 5 30 31 1 3 16 5 32 33 1 2 16 7 8 23 7 8 23 7 8 23 1 28 29 1 28 29 1 28 29 2 30 31 2 30 31 2 30 31 3 32 33 3 32 33 3 32 33 13 24 25 13 24 25 13 24 25 14 26 27 14 26 27 14 26 27 15 34 35 15 34 35 15 34 35 15 36 37 15 36 37 15 36 37 17 18 17 18 17 18 14 38 39 14 38 39 14 38 39 13 38 39 13 38 39 13 38 39 19 40 19 40 20 41 20 41 21 42 21 42 21 43 21 43 20 22 20 22 19 22 19 -23.3125 -143.707 98.4706 73.7469 -45.742 -164.6406 -24.2337 -145.282 96.9665 -45.1775 73.9426 -166.3561 -24.0481 -144.7417 97.6233 74.5162 -45.1271 -165.9204 -171.2662 -45.9696 71.167 70.2144 -164.489 -47.3525 -50.3323 74.9643 -167.8991 -164.6423 -48.1521 75.6413 -42.4472 74.043 -162.1636 69.8279 -173.6819 -49.8885 -167.3321 -50.7879 72.7872 69.9837 -173.4721 -49.897 -42.1871 74.3571 -162.0679 -166.7582 -50.4846 73.5753 -42.2261 74.0476 -161.8925 69.5717 -174.1547 -50.0948 -175.8611 64.06 -53.3692 56.7817 -63.2973 179.2735 -58.7857 -178.8647 63.7062 177.0367 55.4797 -61.9845 -55.8371 -177.3941 65.1417 60.0734 -61.4836 -178.9478 -57.0437 -179.4093 63.7514 63.4434 -58.9222 -175.7615 179.7647 57.3991 -59.4402 55.5317 -65.2143 178.2776 177.95 57.204 -59.3041 -65.6453 173.6087 57.1007 45.2965 -136.7019 166.3435 -15.6549 -73.5985 104.4031 55.0621 177.3933 -65.5255 177.1543 -60.5145 56.5668 -65.7741 56.5571 173.6384 -54.481 -176.8739 66.0205 66.236 -56.1569 -173.2625 -176.8692 60.7379 -56.3677 177.9335 -2.7378 -0.0822 179.2465 -177.9297 2.4384 0.0493 -179.5826 -0.0529 179.9281 -179.3727 0.6082 0.1182 -179.9083 179.7444 -0.2822 0.2193 -179.9201 -179.7619 0.0987 -0.2521 179.8873 179.7742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.1974999999998 AuxInfo=1/0/N:15,13,14,7,8,19,20,17,18,22,9,10,11,21,6,16,5,12,4,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(11,12,13)(20,21,22)/CRV:6.3,7.3,8.3,9.3,10.2,14.3,16.3,19.1/rA:43OOON1CCCCCCCCCCCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s1s5;s2s5;s3s5;s1s2s3;s7;s8;s13s14;s12;s16;s16;s17;s18;s19s20;s4s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.365334 0.000000 2.364450 2.381205 0.000000 7.535209 7.453407 7.454101 0.000000 2.434475 2.435649 2.435547 9.367555 0.000000 3.796968 3.797245 3.797162 10.894477 1.527621 0.000000 4.953333 4.320603 4.320681 11.487895 2.518931 1.534780 0.000000 4.296054 4.953612 4.338466 11.547042 2.518828 1.534698 2.527466 0.000000 1.433854 2.807137 2.806877 8.948762 1.537838 2.545185 3.899751 2.979177 0.000000 2.810098 1.433920 2.816133 8.876721 1.538105 2.544541 3.011923 3.898471 2.465761 0.000000 2.809667 2.815949 1.433863 8.877262 1.538098 2.544551 3.011875 3.046026 2.465893 2.466836 0.000000 1.439303 1.441465 1.441568 6.904437 2.464845 3.992466 4.755981 4.756489 2.360682 2.361080 2.361181 0.000000 6.283277 5.798938 5.776885 13.009520 3.881717 2.533149 1.526888 2.951062 5.077738 4.434214 4.404200 6.234044 0.000000 5.780363 6.284084 5.790283 13.061844 3.881762 2.533165 2.950963 1.527067 4.411719 5.077310 4.427667 6.234569 2.523006 0.000000 6.592286 6.608642 6.144616 13.555261 4.365143 2.961150 2.525341 2.525494 5.304640 5.322718 4.711783 6.744678 1.525480 1.525435 0.000000 2.434777 2.379201 2.380978 5.385099 3.983292 5.510752 6.204928 6.229550 3.712996 3.674581 3.675757 1.519339 7.705411 7.725363 8.230152 0.000000 2.734456 3.466351 3.467885 4.836338 4.865123 6.362137 7.266651 6.919592 4.166905 4.701133 4.702436 2.528632 8.720183 8.433827 9.129648 1.397146 0.000000 3.739040 2.942007 2.943533 4.836544 4.811258 6.295195 6.701459 7.121972 4.882311 4.274253 4.275140 2.528432 8.227585 8.573107 8.871821 1.397184 2.416053 0.000000 4.128135 4.618434 4.619992 3.503059 6.219465 7.729591 8.567836 8.292139 5.561236 5.950136 5.951470 3.812694 10.044608 9.811077 10.478257 2.419948 1.394856 2.789884 0.000000 4.852215 4.238977 4.240533 3.503271 6.177368 7.674543 8.093981 8.461728 6.115596 5.618884 5.619924 3.812480 9.620037 9.931036 10.254374 2.419848 2.789679 1.394849 2.416034 0.000000 5.007444 4.930158 4.931741 2.590866 6.776926 8.304050 8.930951 8.978824 6.398880 6.335580 6.336807 4.313572 10.447288 10.488323 10.986106 2.794233 2.415870 2.416089 1.394796 1.394977 0.000000 6.395367 6.315077 6.316060 1.161897 8.205746 9.732748 10.339122 10.393905 7.801906 7.733054 7.733828 5.742541 11.858926 11.906789 12.401978 4.223202 3.722596 3.722808 2.445472 2.445688 1.428969 0.000000 4.095326 4.076274 4.579995 11.308308 2.149302 1.099301 2.145784 2.144329 2.786461 2.759778 3.483516 4.468229 2.777461 2.776419 3.328846 5.960487 6.708343 6.817048 8.081710 8.172115 8.729523 10.151074 0.000000 5.095304 4.451775 3.964626 11.232533 2.770860 2.189992 1.094358 2.837830 4.211889 3.361012 2.654653 4.707787 2.124322 3.369893 2.793131 6.072143 7.208850 6.434198 8.455279 7.805299 8.716035 10.099332 3.072846 0.000000 5.125815 4.006403 4.510654 11.288303 2.798855 2.185007 1.094210 3.486014 4.228435 2.685766 3.414794 4.754535 2.127409 3.932143 3.449205 6.122737 7.252633 6.493432 8.502236 7.864555 8.770020 10.154447 2.474214 1.763927 0.000000 3.986154 5.114340 4.546240 11.397594 2.802134 2.184735 3.485571 1.094183 2.653684 4.211661 3.472109 4.760822 3.929375 2.123101 3.446229 6.171270 6.650938 7.226171 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0.92990 0.95022 0.75531 0.03928 0.21651 0.22551 1.17434 0.81394 0.75515 0.53603 0.93451 0.93954 0.75886 0.06621 0.14088 0.20720 1.17435 0.81396 0.75295 0.55533 0.93824 0.92858 0.76259 0.11413 0.11245 0.22498 1.17435 0.81397 0.75328 0.55338 0.93137 0.93307 0.76569 0.07940 0.15193 0.23203 1.17426 0.81402 0.75846 0.35840 0.87575 0.94807 0.83195 -0.08997 -0.28149 0.18740 1.17455 0.81355 0.78559 0.30598 0.96726 0.79620 0.80061 0.15822 0.26307 0.20795 0.51980 0.25795 0.52087 0.26699 0.52220 0.26267 0.52256 0.26084 0.52068 0.26650 0.52065 0.26030 0.52265 0.24158 0.52279 0.24714 0.52078 0.26140 0.52309 0.24693 0.52336 0.24717 0.51956 0.27006 0.51899 0.27977 0.51902 0.27968 0.51953 0.27011 0.51975 0.27057 0.51854 0.28388 0.51465 0.20226 0.51552 0.22213 0.51722 0.22264 0.51696 0.22325 -9.6896 0.1442 -0.5002 9.7035 -165.3317 -122.4963 -132.0080 1.4858 -1.3555 -2.0839 -25.3863 17.4490 7.9373 1.4858 -1.3555 -2.0839 -409.9846 -1.9927 -4.6771 41.0865 17.4756 -23.5979 5.2977 2.6282 1.2455 -5.8447 -15608.8779 -860.9952 -503.5301 117.6118 -170.1079 -11.3210 -11.8584 24.3428 0.1270 -2009.4288 -2075.1668 -237.0243 -23.9173 9.3865 -6.1398 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1974999999998 AuxInfo=1/0/N:15,13,14,7,8,19,20,17,18,22,9,10,11,21,6,16,5,12,4,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(11,12,13)(20,21,22)/CRV:6.3,7.3,8.3,9.3,10.2,14.3,16.3,19.1/rA:43OOON1CCCCCCCCCCCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s1s5;s2s5;s3s5;s1s2s3;s7;s8;s13s14;s12;s16;s16;s17;s18;s19s20;s4s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.387705 0.000000 2.387466 2.392397 0.000000 7.605162 7.630722 7.539675 0.000000 2.479934 2.478373 2.472387 9.521292 0.000000 3.867890 3.864688 3.882570 11.082037 1.560787 0.000000 5.074663 4.421200 4.505521 11.780372 2.597688 1.555266 0.000000 4.461132 5.081496 4.489223 11.776596 2.604036 1.555501 2.540411 0.000000 1.494645 2.966174 2.668491 9.031361 1.555054 2.592080 3.977445 2.991771 0.000000 2.669334 1.492469 2.966248 9.070698 1.554814 2.580335 3.204969 3.960839 2.474638 0.000000 2.974084 2.680914 1.496145 8.992706 1.552424 2.614002 3.054191 3.303646 2.481499 2.483720 0.000000 1.463479 1.458585 1.473684 6.972269 2.551419 4.111725 4.938759 4.952436 2.415549 2.408569 2.426553 0.000000 6.394596 5.883447 6.001245 13.309519 3.965179 2.564590 1.546872 2.981552 5.155417 4.559004 4.534339 6.420104 0.000000 5.923478 6.400327 5.986774 13.308756 3.971546 2.566431 2.973286 1.548293 4.442030 5.126083 4.702436 6.433382 2.546933 0.000000 6.773746 6.748544 6.419965 13.896332 4.487588 3.010820 2.551908 2.562758 5.373305 5.463094 4.976114 6.993577 1.546154 1.545780 0.000000 2.432624 2.439328 2.424907 5.463715 4.060513 5.620988 6.398948 6.409610 3.738929 3.743812 3.740513 1.509331 7.901078 7.912526 8.484608 0.000000 2.876234 3.742535 3.102560 4.913139 4.896663 6.420333 7.353508 6.936576 4.201056 4.882238 4.530257 2.519669 8.818488 8.475152 9.206143 1.414406 0.000000 3.640273 2.771770 3.404730 4.913914 4.943648 6.466390 7.026976 7.452764 4.903639 4.255592 4.585554 2.541917 8.544439 8.902111 9.316462 1.413202 2.450503 0.000000 4.233558 4.876167 4.363892 3.569797 6.274585 7.810526 8.693456 8.338467 5.597412 6.141746 5.834593 3.817625 10.179220 9.879119 10.594236 2.445684 1.407142 2.831281 0.000000 4.787306 4.174307 4.584457 3.569385 6.311472 7.848696 8.418154 8.774426 6.144262 5.654219 5.877913 3.832025 9.942052 10.249433 10.690929 2.444038 2.829107 1.407678 2.460392 0.000000 5.032341 5.054505 4.980087 2.636623 6.885530 8.446294 9.171609 9.172337 6.441454 6.471732 6.414542 4.335789 10.692795 10.696085 11.278695 2.827093 2.449342 2.450777 1.422643 1.422415 0.000000 6.431320 6.455809 6.370624 1.196301 8.325321 9.886084 10.595067 10.592990 7.852340 7.888387 7.818181 5.776021 12.121232 12.122032 12.707714 4.267415 3.766296 3.767401 2.481166 2.480981 1.440323 0.000000 4.097551 4.116725 4.631255 11.452383 2.160286 1.114763 2.166676 2.159672 2.887389 2.676659 3.525111 4.536628 2.764516 2.768426 3.330642 6.016012 6.846121 6.805974 8.223041 8.189556 8.824613 10.259506 0.000000 5.278850 4.623194 4.219395 11.613826 2.872074 2.188719 1.109698 2.797462 4.247592 3.674794 2.736327 4.963890 2.172310 3.356169 2.806782 6.355080 7.250074 6.993880 8.556087 8.339519 9.046276 10.444703 3.088421 0.000000 5.160604 4.015365 4.584790 11.497615 2.811755 2.206977 1.106926 3.513973 4.307942 2.847106 3.267462 4.831546 2.183914 3.989946 3.508646 6.216459 7.326798 6.637855 8.607718 8.027211 8.922047 10.325273 2.536368 1.779239 0.000000 4.081410 5.199038 4.580375 11.511519 2.830791 2.203101 3.510917 1.106729 2.604541 4.178115 3.682143 4.871935 3.983866 2.177537 3.511092 6.253341 6.610139 7.410781 8.001057 8.676953 8.943104 10.341865 2.508521 3.818077 4.374312 0.000000 4.653836 5.259185 4.183281 11.586182 2.866657 2.192184 2.816946 1.110112 3.295862 4.356083 3.007330 4.958161 3.397673 2.181443 2.847436 6.344633 6.791279 7.412958 8.161037 8.687499 9.023996 10.419084 3.085793 2.617271 3.827776 1.780166 0.000000 2.085734 3.578018 3.744214 9.648861 2.218586 2.783397 4.292948 3.112202 1.104717 2.850483 3.471985 3.257081 5.247566 4.341406 5.431871 4.488528 4.912035 5.592926 6.260056 6.809360 7.101678 8.486263 2.660364 4.788395 4.623578 2.511214 3.718744 0.000000 2.121479 3.822553 2.790800 9.239930 2.217273 2.995882 4.347346 2.850200 1.105448 3.448272 2.651944 2.978092 5.441899 4.337917 5.371903 4.154872 4.327102 5.447552 5.703738 6.597578 6.711825 8.084225 3.496789 4.416693 4.882641 2.318920 2.884226 1.809379 0.000000 3.744072 2.078234 3.587535 9.658887 2.225072 2.796355 2.856879 4.318677 3.469747 1.102338 2.872244 3.252747 4.161805 5.281079 5.308691 4.487578 5.733979 4.751828 6.930770 6.139610 7.109215 8.495504 2.893268 3.357244 2.158820 4.767994 4.689689 3.825129 4.363853 0.000000 2.783079 2.127292 3.818185 9.347562 2.209301 2.949108 3.786606 4.258517 2.630843 1.107422 3.450853 2.965906 4.920470 5.303101 5.800244 4.169594 5.219834 4.677423 6.447735 6.015008 6.792969 8.181976 2.620242 4.463459 3.449677 4.289611 4.869970 2.570396 3.720429 1.807579 0.000000 3.589156 3.754954 2.083248 9.551175 2.222146 2.837927 3.253505 2.994412 2.865187 3.477270 1.103513 3.269910 4.551880 4.361554 4.667374 4.480745 5.019459 5.443551 6.309239 6.653141 7.031507 8.399136 3.885253 2.699037 3.765020 3.400419 2.360653 3.839547 2.603965 3.850543 4.359878 0.000000 3.828152 2.803464 2.125107 9.236382 2.215604 3.005271 2.887242 3.917116 3.453371 2.656291 1.105713 2.983312 4.393102 5.125950 5.073075 4.161103 5.136616 4.701696 6.340725 5.992557 6.712074 8.082288 3.892988 2.430843 2.838321 4.503655 3.613863 4.361170 3.741240 2.614785 3.744387 1.807146 0.000000 7.245866 6.465576 6.601503 13.854832 4.775545 3.522121 2.186240 3.986627 6.087934 5.230716 5.124704 7.100072 1.106901 3.509672 2.191658 8.535786 9.521111 9.062197 10.846252 10.444395 11.271140 12.679933 3.776405 2.498161 2.503211 5.032343 4.224918 6.261775 6.377242 4.645412 5.681268 5.143051 4.766287 0.000000 6.548815 6.043717 6.513823 13.608007 4.252917 2.833334 2.182510 3.393232 5.334220 4.612817 5.121001 6.701053 1.109873 2.831361 2.180976 8.183190 9.135506 8.791359 10.498073 10.198991 10.985462 12.417378 2.573401 3.089736 2.510780 4.215904 4.078306 5.214143 5.763192 4.215238 4.733682 5.284224 5.037796 1.779086 0.000000 6.076787 6.578840 6.507776 13.616109 4.267547 2.842803 3.396927 2.179650 4.623324 5.206846 5.284470 6.723127 2.832241 1.109990 2.178096 8.203586 8.797777 9.163837 10.202554 10.521270 10.997683 12.427073 2.586195 4.052634 4.243766 2.483610 3.092427 4.263434 4.690159 5.376308 5.156560 5.119879 5.722900 3.842416 2.664848 0.000000 6.522231 7.254113 6.575011 13.849737 4.781786 3.522462 3.974034 2.185817 5.032445 6.060290 5.373747 7.117256 3.509873 1.106964 2.191658 8.550391 8.968289 9.629652 10.357009 10.937214 11.272751 12.677444 3.780707 4.172714 5.031962 2.505796 2.494842 4.932679 4.708771 6.295353 6.240885 4.848472 5.882656 4.355517 3.844175 1.778575 0.000000 7.785803 7.763321 7.522496 14.983060 5.529606 4.008895 3.513420 3.520533 6.365249 6.426235 6.078701 8.058233 2.191305 2.189618 1.106811 9.556579 10.280102 10.375825 11.673350 11.758395 12.360440 13.792486 4.138888 3.820651 4.350867 4.345409 3.856914 6.314679 6.366970 6.220733 6.672963 5.767343 6.146189 2.539332 2.500118 2.492484 2.539194 0.000000 6.996369 6.956904 6.295962 13.834967 4.718438 3.435559 2.833492 2.852529 5.638106 5.819783 4.858992 7.085773 2.179731 2.181285 1.109786 8.528078 9.197988 9.370240 10.557419 10.708788 11.255579 12.661786 4.036150 2.634174 3.827886 3.850529 2.688678 5.885762 5.485510 5.660352 6.326513 4.364887 4.899783 2.499107 3.093091 3.092116 2.500136 1.779673 0.000000 2.605227 4.102371 3.073235 5.741334 4.686774 6.116510 7.185746 6.406370 3.744442 4.978468 4.390327 2.705932 8.580076 7.938634 8.794890 2.169603 1.093258 3.435261 2.177121 3.922200 3.445193 4.654925 6.564299 7.077376 7.318693 5.964768 6.237280 4.431468 3.648254 5.923368 5.277909 4.692165 5.183257 9.354918 8.914509 8.278096 8.326505 9.852192 8.776774 0.000000 3.947538 2.378990 3.590996 5.742689 4.772003 6.200596 6.581761 7.358019 5.031455 3.830421 4.487747 2.741329 8.074087 8.723826 8.996079 2.167331 3.434522 1.092786 3.923916 2.178940 3.446888 4.656592 6.490073 6.603819 6.045996 7.442605 7.380292 5.681359 5.713271 4.110266 4.288027 5.460680 4.390822 8.510148 8.280146 8.951563 9.540890 10.026371 9.090602 4.327189 0.000000 4.907125 5.859321 5.126095 3.545662 7.036944 8.533586 9.492393 8.908343 6.206685 7.046736 6.591337 4.695600 10.948664 10.446745 11.248074 3.440552 2.177321 3.925497 1.094241 3.449881 2.181550 2.702414 8.958221 9.327418 9.491499 8.482587 8.690783 6.828295 6.166353 7.888597 7.317110 6.937351 7.181075 11.653195 11.285319 10.784799 10.832690 12.320252 11.182743 2.518602 5.018149 0.000000 5.737302 4.806654 5.456178 3.544355 7.095450 8.595727 9.043436 9.620713 7.062712 6.284398 6.659395 4.716643 10.556741 11.060016 11.409132 3.438733 3.923369 2.177219 3.449716 1.094289 2.180995 2.701595 8.904288 8.974295 8.545254 9.586142 9.550963 7.702339 7.580972 6.629608 6.634055 7.484238 6.631725 10.985374 10.789973 11.313762 11.798432 12.462879 11.434810 5.016474 2.520617 4.350401 0.000000 1.2086333 0.1076644 0.1040768 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= 245 245 245 246 247 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15225 NPrTT= 77553 LenC2= 12784 LenP2D= 40726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 7.77D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 245 245 245 245 245 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -977.234848119661 -977.312925509748 -0.078077390087 -977.536917599318 -0.223992089570 -977.478073141665 0.058844457653 -977.598418836276 -0.120345694611 -977.601651190286 -0.003232354009 -977.601744173665 -0.000092983380 -977.601773136951 -0.000028963285 -977.601778305057 -0.000005168106 -977.601775158391 0.000003146666 -977.601775577554 -0.000000419163 -977.601775458366 0.000000119187 -977.601775677622 -0.000000219256 -977.601775704196 -0.000000026574 -977.601775705824 -0.000000001628 -977.601775705914 -0.000000000090 -977.601775705952 -0.000000000039 -977.601775706 17 9.742049859595e+02 -5.891058100882e+03 2.132762429676e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845135. IVT= 227712 IEndB= 227712 NGot= 983040000 MDV= 389290458 LenX= 389290458 LenY= 389221373 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.81216287e+00 5.67179053e-02 -1.96784341e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.030141050 0.001907722 -0.000667005 0.025115911 -0.003129321 -0.001192638 0.027113869 -0.001961148 0.002314134 0.074632075 -0.003237767 0.005465870 0.000512411 -0.000423298 0.000026791 0.002444932 -0.002342245 0.008443325 -0.010376416 -0.003486542 -0.003632882 -0.010675880 0.004876114 -0.001644765 -0.018181687 0.007620732 -0.001387323 -0.019552751 -0.005776037 -0.006493549 -0.017605954 -0.003897704 0.008910307 0.036032667 -0.000967986 0.002405976 -0.003647428 -0.001281569 -0.000574814 -0.003573018 0.000783135 0.000897159 -0.005387119 -0.000177065 0.000146620 -0.015724501 0.010639662 -0.002961488 0.001897981 0.010266390 -0.001964962 -0.004257910 -0.009801445 0.001702294 -0.001491518 0.014846623 -0.003102361 -0.005273997 -0.016531691 0.003008920 0.017163987 -0.000199280 0.001177699 -0.063500238 0.002597823 -0.004667603 -0.001719278 0.002291986 -0.007687453 0.005105799 -0.000973074 0.006773146 0.005462287 -0.004470499 -0.004271311 0.005380678 0.006188182 -0.001119064 0.004977613 -0.002702678 0.006408477 -0.004488421 0.000893440 -0.008197669 -0.006362701 0.003018860 0.005512641 -0.006177346 -0.006100424 0.002643104 -0.004619529 0.004033033 -0.007099273 -0.006472205 0.005999461 0.003571126 -0.006570526 -0.007216526 -0.000952207 -0.002396304 -0.006875921 0.000209147 -0.003042274 0.001715617 -0.007366438 -0.002949662 0.002613830 -0.007162935 -0.002644560 0.005495487 0.003971828 -0.007530444 -0.000394058 0.000728961 0.001577663 -0.002312380 0.007760670 -0.007197854 0.001273193 -0.000722878 -0.004365729 -0.002395408 0.000205256 0.004321485 0.002664605 -0.000268290 0.003904841 -0.003071831 0.000853458 0.074632075 0.011730514 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -977.621030113468 -977.624197197350 -0.003167083882 -977.624198770792 -0.000001573442 -977.624204921036 -0.000006150244 -977.624211935323 -0.000007014287 -977.624113596377 0.000098338946 -977.624113992292 -0.000000395915 -977.624113633735 0.000000358556 -977.624114048684 -0.000000414948 -977.624114057886 -0.000000009203 -977.624114058826 -0.000000000940 -977.624114058878 -0.000000000052 -977.624114058860 0.000000000018 -977.624114059 13 9.726970786255e+02 -5.831575573484e+03 2.104068022591e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845135. IVT= 227712 IEndB= 227712 NGot= 983040000 MDV= 389290458 LenX= 389290458 LenY= 389221373 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.786501 -18.784046 -18.781369 -14.013287 -10.059537 -9.963633 -9.961967 -9.960137 -9.953380 -9.946068 -9.944448 -9.933517 -9.928863 -9.927842 -9.927794 -9.921107 -9.920333 -9.909814 -9.909581 -9.904964 -9.904838 -9.902254 -1.019914 -0.925894 -0.920328 -0.835257 -0.803169 -0.788322 -0.754103 -0.719094 -0.694594 -0.684827 -0.678060 -0.635048 -0.632454 -0.628150 -0.577652 -0.567652 -0.559397 -0.551165 -0.513440 -0.505482 -0.498853 -0.481138 -0.480098 -0.450962 -0.434754 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1.17430 0.81423 0.72165 0.63539 0.85600 0.89370 0.90461 0.08337 0.14246 0.18617 1.17430 0.81423 0.72177 0.63487 0.85593 0.88808 0.91009 0.08583 0.13179 0.19428 1.17430 0.81428 0.72332 0.62205 0.90486 0.85209 0.89724 0.16173 0.05623 0.18090 1.17433 0.81377 0.75722 0.43959 0.88913 0.92228 0.79353 -0.16067 -0.19622 0.17436 1.17438 0.81396 0.75502 0.55502 0.92722 0.92694 0.75971 0.05373 0.15162 0.20919 1.17437 0.81397 0.75299 0.57250 0.92447 0.92899 0.76295 0.04458 0.19406 0.22123 1.17440 0.81400 0.75359 0.56831 0.92465 0.91321 0.76764 0.08563 0.14139 0.22990 1.17440 0.81400 0.75320 0.56959 0.92784 0.91201 0.76540 0.10319 0.12461 0.22145 1.17432 0.81408 0.75657 0.39046 0.86501 0.92919 0.82930 -0.09364 -0.24203 0.17166 1.17460 0.81362 0.78763 0.33719 0.95455 0.78372 0.78865 0.14080 0.26386 0.21652 0.51356 0.29930 0.51449 0.28029 0.51679 0.28279 0.51792 0.26341 0.51360 0.28906 0.51511 0.25953 0.51576 0.25274 0.51658 0.25840 0.51391 0.26226 0.51592 0.25751 0.51576 0.25112 0.51462 0.27939 0.51319 0.29141 0.51317 0.29177 0.51462 0.27913 0.51488 0.27943 0.51316 0.29324 0.51145 0.22591 0.51081 0.21084 0.51342 0.23037 0.51346 0.23013 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 O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.235194 -0.249173 -0.227323 -0.023247 0.166024 -0.077509 -0.456888 -0.470614 -0.355522 -0.346378 -0.353059 0.127863 -0.411885 -0.411180 -0.386999 0.392663 -0.326777 -0.390107 -0.372724 -0.365688 0.405089 -0.261139 0.187137 0.205222 0.200417 0.218667 0.197340 0.225358 0.231501 0.225020 0.223821 0.226572 0.233124 0.205988 0.195392 0.195056 0.206248 0.205691 0.193596 0.262644 0.278349 0.256203 0.256420 0.00000 -3.83960289e+00 -1.49798206e-02 -1.80661540e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.7593 -0.0381 -0.4592 9.7702 -164.8216 -123.4878 -132.3240 -0.5569 -1.8612 2.9872 -24.6105 16.7234 7.8871 -0.5569 -1.8612 2.9872 -445.9489 3.4693 -4.0131 37.4865 -3.3605 -23.8933 2.8704 0.8790 2.6886 10.9172 -16323.8093 -880.5350 -493.1736 -62.6066 -168.0153 -29.4988 -26.7667 38.1868 -46.7164 -2102.2485 -2167.1296 -237.0299 27.3112 15.5393 -10.7275 0 -977.6241141 5.113E-9 2.897E-5 -18.2973106,12.4334089,5.8639018,-0.4140541,-1.3837911,2.220946 C01 [X(C18H21N1O3)] -3.8396029 -0.0149798 -0.1806615 @ -0.000029942 0.000022223 -0.000075243 -0.000002660 -0.000139534 -0.000064133 0.000081313 -0.000016634 -0.000030551 0.000029272 0.000013938 -0.000011843 0.000050016 0.000029580 -0.000011464 -0.000031022 -0.000034229 0.000012836 -0.000008111 -0.000001077 0.000011548 -0.000004876 0.000017979 0.000016998 0.000011528 -0.000012343 0.000018299 0.000034336 0.000007816 -0.000014613 -0.000058511 -0.000039169 0.000006624 0.000014004 0.000130875 0.000144720 -0.000007882 -0.000020665 -0.000002401 -0.000005794 -0.000016286 0.000009788 0.000004159 0.000012488 0.000007216 -0.000031810 0.000010619 0.000063015 0.000003578 0.000011142 -0.000050391 -0.000013498 -0.000005443 -0.000007892 -0.000004745 0.000023757 -0.000012963 -0.000015922 0.000003122 -0.000025352 0.000023101 0.000000966 -0.000005602 -0.000035990 -0.000003771 -0.000004658 -0.000001809 0.000005735 -0.000019357 0.000000536 -0.000007356 0.000003951 0.000000258 0.000008056 0.000005501 -0.000009056 -0.000006982 -0.000002066 -0.000004995 0.000004733 -0.000010706 0.000003746 0.000007926 0.000005907 -0.000003057 -0.000000246 -0.000007317 -0.000001020 -0.000001545 -0.000005688 -0.000017311 -0.000000141 -0.000005850 0.000012102 -0.000003016 0.000000980 0.000017842 0.000008785 0.000010088 0.000000577 -0.000006627 0.000009650 0.000007647 -0.000000311 0.000022861 0.000003181 0.000003006 0.000009931 -0.000006529 -0.000005255 0.000006808 -0.000002608 -0.000003395 0.000007757 0.000004115 -0.000002999 -0.000005598 0.000000309 0.000002401 0.000021115 -0.000008790 -0.000002839 -0.000010304 0.000000117 0.000002293 -0.000009632 0.000004201 0.000002420 -0.000001969 278.1974999999998 AuxInfo=1/0/N:15,13,14,7,8,19,20,17,18,22,9,10,11,21,6,16,5,12,4,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(11,12,13)(20,21,22)/CRV:6.3,7.3,8.3,9.3,10.2,14.3,16.3,19.1/rA:43OOON1CCCCCCCCCCCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s1s5;s2s5;s3s5;s1s2s3;s7;s8;s13s14;s12;s16;s16;s17;s18;s19s20;s4s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000175737 EM64L-G09RevD.01 21-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1974999999998 0 1 AuxInfo=1/0/N:15,13,14,7,8,19,20,17,18,22,9,10,11,21,6,16,5,12,4,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(11,12,13)(20,21,22)/CRV:6.3,7.3,8.3,9.3,10.2,14.3,16.3,19.1/rA:43OOON1CCCCCCCCCCCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s1s5;s2s5;s3s5;s1s2s3;s7;s8;s13s14;s12;s16;s16;s17;s18;s19s20;s4s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5602.inp" -scrdir="/scratch/" chk=000175737-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 000175737 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000348 0.000084 0.060992 0.018245 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.386575e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1777.1863204023 262 612 262 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 43 43 43 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 0 278.1974999999998 AuxInfo=1/0/N:15,13,14,7,8,19,20,17,18,22,9,10,11,21,6,16,5,12,4,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(11,12,13)(20,21,22)/CRV:6.3,7.3,8.3,9.3,10.2,14.3,16.3,19.1/rA:43OOON1CCCCCCCCCCCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s1s5;s2s5;s3s5;s1s2s3;s7;s8;s13s14;s12;s16;s16;s17;s18;s19s20;s4s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.387705 0.000000 2.387466 2.392397 0.000000 7.605162 7.630721 7.539674 0.000000 2.479935 2.478373 2.472387 9.521291 0.000000 3.867891 3.864689 3.882570 11.082037 1.560787 0.000000 5.074664 4.421201 4.505521 11.780372 2.597688 1.555266 0.000000 4.461132 5.081496 4.489222 11.776595 2.604036 1.555501 2.540411 0.000000 1.494645 2.966175 2.668490 9.031360 1.555055 2.592081 3.977446 2.991772 0.000000 2.669333 1.492469 2.966248 9.070697 1.554814 2.580336 3.204970 3.960839 2.474638 0.000000 2.974085 2.680914 1.496145 8.992706 1.552424 2.614002 3.054191 3.303646 2.481499 2.483720 0.000000 1.463480 1.458585 1.473684 6.972269 2.551419 4.111726 4.938760 4.952437 2.415549 2.408569 2.426554 0.000000 6.394596 5.883447 6.001244 13.309518 3.965179 2.564590 1.546871 2.981552 5.155417 4.559004 4.534338 6.420104 0.000000 5.923478 6.400327 5.986773 13.308756 3.971546 2.566430 2.973286 1.548293 4.442031 5.126083 4.702436 6.433382 2.546933 0.000000 6.773747 6.748544 6.419966 13.896332 4.487589 3.010821 2.551909 2.562759 5.373306 5.463095 4.976115 6.993578 1.546155 1.545780 0.000000 2.432623 2.439328 2.424908 5.463715 4.060513 5.620988 6.398949 6.409609 3.738929 3.743812 3.740513 1.509330 7.901078 7.912526 8.484609 0.000000 2.876234 3.742535 3.102560 4.913139 4.896663 6.420334 7.353508 6.936576 4.201056 4.882238 4.530257 2.519669 8.818488 8.475152 9.206143 1.414406 0.000000 3.640273 2.771769 3.404730 4.913914 4.943648 6.466390 7.026976 7.452764 4.903639 4.255592 4.585554 2.541917 8.544438 8.902111 9.316462 1.413202 2.450503 0.000000 4.233558 4.876166 4.363892 3.569797 6.274585 7.810527 8.693457 8.338466 5.597411 6.141745 5.834594 3.817625 10.179220 9.879119 10.594236 2.445683 1.407142 2.831281 0.000000 4.787306 4.174307 4.584457 3.569385 6.311472 7.848696 8.418154 8.774426 6.144262 5.654219 5.877914 3.832025 9.942051 10.249433 10.690929 2.444038 2.829108 1.407678 2.460392 0.000000 5.032341 5.054505 4.980087 2.636623 6.885530 8.446294 9.171610 9.172337 6.441453 6.471731 6.414543 4.335789 10.692794 10.696085 11.278696 2.827093 2.449342 2.450777 1.422643 1.422415 0.000000 6.431319 6.455809 6.370624 1.196301 8.325321 9.886084 10.595067 10.592990 7.852340 7.888386 7.818181 5.776020 12.121231 12.122032 12.707714 4.267415 3.766296 3.767401 2.481167 2.480980 1.440323 0.000000 4.097550 4.116725 4.631254 11.452383 2.160286 1.114763 2.166676 2.159672 2.887388 2.676659 3.525111 4.536628 2.764517 2.768425 3.330643 6.016011 6.846120 6.805973 8.223041 8.189556 8.824613 10.259505 0.000000 5.278851 4.623194 4.219396 11.613826 2.872075 2.188719 1.109698 2.797462 4.247592 3.674794 2.736327 4.963890 2.172310 3.356169 2.806782 6.355080 7.250074 6.993880 8.556087 8.339520 9.046276 10.444704 3.088421 0.000000 5.160605 4.015365 4.584790 11.497615 2.811755 2.206977 1.106926 3.513973 4.307943 2.847107 3.267462 4.831547 2.183913 3.989946 3.508646 6.216460 7.326799 6.637855 8.607718 8.027211 8.922047 10.325273 2.536368 1.779239 0.000000 4.081410 5.199038 4.580375 11.511519 2.830791 2.203101 3.510918 1.106729 2.604541 4.178114 3.682143 4.871935 3.983866 2.177537 3.511092 6.253341 6.610139 7.410781 8.001056 8.676953 8.943104 10.341865 2.508521 3.818077 4.374311 0.000000 4.653836 5.259185 4.183281 11.586182 2.866657 2.192183 2.816947 1.110111 3.295862 4.356083 3.007331 4.958161 3.397673 2.181443 2.847437 6.344633 6.791279 7.412958 8.161037 8.687499 9.023997 10.419084 3.085793 2.617271 3.827775 1.780166 0.000000 2.085735 3.578018 3.744214 9.648861 2.218586 2.783397 4.292948 3.112202 1.104717 2.850484 3.471985 3.257082 5.247566 4.341406 5.431871 4.488528 4.912036 5.592927 6.260056 6.809361 7.101678 8.486263 2.660364 4.788395 4.623578 2.511214 3.718744 0.000000 2.121479 3.822553 2.790800 9.239930 2.217273 2.995881 4.347346 2.850200 1.105447 3.448272 2.651944 2.978093 5.441899 4.337917 5.371903 4.154872 4.327102 5.447552 5.703738 6.597579 6.711825 8.084225 3.496789 4.416693 4.882641 2.318920 2.884226 1.809379 0.000000 3.744072 2.078234 3.587534 9.658886 2.225072 2.796355 2.856879 4.318677 3.469747 1.102338 2.872244 3.252747 4.161804 5.281079 5.308692 4.487578 5.733980 4.751827 6.930770 6.139610 7.109215 8.495503 2.893268 3.357244 2.158821 4.767994 4.689689 3.825130 4.363853 0.000000 2.783079 2.127292 3.818185 9.347562 2.209301 2.949109 3.786606 4.258517 2.630844 1.107422 3.450853 2.965907 4.920469 5.303101 5.800245 4.169594 5.219835 4.677423 6.447735 6.015008 6.792969 8.181976 2.620242 4.463459 3.449677 4.289611 4.869970 2.570397 3.720430 1.807580 0.000000 3.589156 3.754954 2.083248 9.551175 2.222146 2.837927 3.253506 2.994412 2.865187 3.477270 1.103513 3.269910 4.551880 4.361554 4.667375 4.480746 5.019459 5.443551 6.309239 6.653141 7.031507 8.399136 3.885253 2.699037 3.765020 3.400419 2.360653 3.839547 2.603965 3.850542 4.359878 0.000000 3.828152 2.803464 2.125107 9.236383 2.215604 3.005271 2.887242 3.917115 3.453371 2.656292 1.105713 2.983312 4.393101 5.125950 5.073075 4.161103 5.136617 4.701696 6.340725 5.992558 6.712074 8.082288 3.892988 2.430843 2.838321 4.503655 3.613863 4.361171 3.741240 2.614785 3.744388 1.807145 0.000000 7.245867 6.465576 6.601503 13.854832 4.775545 3.522121 2.186240 3.986628 6.087935 5.230717 5.124704 7.100072 1.106901 3.509672 2.191659 8.535787 9.521111 9.062197 10.846253 10.444395 11.271141 12.679933 3.776405 2.498161 2.503211 5.032344 4.224919 6.261775 6.377242 4.645412 5.681268 5.143051 4.766287 0.000000 6.548815 6.043717 6.513823 13.608006 4.252917 2.833333 2.182509 3.393232 5.334220 4.612817 5.121000 6.701053 1.109872 2.831360 2.180976 8.183190 9.135506 8.791358 10.498072 10.198991 10.985462 12.417377 2.573401 3.089735 2.510779 4.215903 4.078306 5.214143 5.763191 4.215238 4.733681 5.284224 5.037795 1.779086 0.000000 6.076787 6.578841 6.507776 13.616109 4.267547 2.842803 3.396927 2.179650 4.623325 5.206846 5.284470 6.723128 2.832241 1.109990 2.178096 8.203586 8.797777 9.163837 10.202554 10.521270 10.997683 12.427073 2.586196 4.052634 4.243766 2.483610 3.092426 4.263434 4.690159 5.376309 5.156560 5.119879 5.722899 3.842416 2.664847 0.000000 6.522232 7.254114 6.575011 13.849737 4.781787 3.522462 3.974035 2.185817 5.032446 6.060290 5.373748 7.117257 3.509873 1.106964 2.191657 8.550391 8.968289 9.629652 10.357010 10.937215 11.272751 12.677444 3.780707 4.172714 5.031962 2.505796 2.494842 4.932679 4.708771 6.295353 6.240885 4.848473 5.882656 4.355517 3.844174 1.778575 0.000000 7.785804 7.763322 7.522496 14.983060 5.529607 4.008895 3.513420 3.520533 6.365249 6.426236 6.078701 8.058233 2.191306 2.189618 1.106811 9.556579 10.280102 10.375825 11.673350 11.758395 12.360440 13.792486 4.138889 3.820651 4.350867 4.345409 3.856914 6.314679 6.366969 6.220733 6.672963 5.767344 6.146190 2.539332 2.500118 2.492483 2.539194 0.000000 6.996369 6.956904 6.295962 13.834967 4.718438 3.435559 2.833492 2.852529 5.638106 5.819783 4.858991 7.085773 2.179732 2.181286 1.109786 8.528078 9.197987 9.370239 10.557419 10.708788 11.255578 12.661786 4.036150 2.634173 3.827885 3.850530 2.688678 5.885763 5.485510 5.660352 6.326513 4.364887 4.899782 2.499108 3.093091 3.092116 2.500137 1.779674 0.000000 2.605227 4.102370 3.073235 5.741334 4.686774 6.116509 7.185746 6.406369 3.744441 4.978468 4.390328 2.705932 8.580075 7.938634 8.794890 2.169602 1.093258 3.435261 2.177120 3.922200 3.445194 4.654925 6.564298 7.077376 7.318693 5.964768 6.237280 4.431469 3.648254 5.923368 5.277909 4.692165 5.183257 9.354918 8.914508 8.278096 8.326505 9.852192 8.776774 0.000000 3.947539 2.378989 3.590997 5.742689 4.772003 6.200596 6.581761 7.358019 5.031455 3.830420 4.487747 2.741329 8.074087 8.723826 8.996079 2.167331 3.434523 1.092786 3.923917 2.178941 3.446889 4.656592 6.490072 6.603819 6.045996 7.442604 7.380292 5.681360 5.713271 4.110266 4.288027 5.460680 4.390822 8.510148 8.280145 8.951562 9.540890 10.026371 9.090602 4.327189 0.000000 4.907124 5.859320 5.126095 3.545662 7.036943 8.533586 9.492393 8.908342 6.206684 7.046735 6.591337 4.695599 10.948664 10.446744 11.248074 3.440551 2.177320 3.925496 1.094240 3.449881 2.181550 2.702415 8.958220 9.327418 9.491499 8.482586 8.690782 6.828295 6.166352 7.888597 7.317110 6.937351 7.181075 11.653195 11.285318 10.784799 10.832690 12.320252 11.182743 2.518601 5.018150 0.000000 5.737302 4.806654 5.456178 3.544355 7.095450 8.595726 9.043436 9.620713 7.062711 6.284398 6.659395 4.716643 10.556741 11.060015 11.409132 3.438733 3.923369 2.177219 3.449716 1.094289 2.180995 2.701594 8.904287 8.974296 8.545254 9.586142 9.550962 7.702339 7.580972 6.629607 6.634055 7.484237 6.631725 10.985374 10.789972 11.313761 11.798432 12.462879 11.434810 5.016474 2.520618 4.350401 0.000000 C18H21NO3 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 0 278.1974999999998 AuxInfo=1/0/N:15,13,14,7,8,19,20,17,18,22,9,10,11,21,6,16,5,12,4,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(11,12,13)(20,21,22)/CRV:6.3,7.3,8.3,9.3,10.2,14.3,16.3,19.1/rA:43OOON1CCCCCCCCCCCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s1s5;s2s5;s3s5;s1s2s3;s7;s8;s13s14;s12;s16;s16;s17;s18;s19s20;s4s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2086332 0.1076644 0.1040768 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= 15225 NPrTT= 77553 LenC2= 12784 LenP2D= 40726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 7.77D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 244 244 244 244 244 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -977.288416786277 -977.343667117829 -0.055250331551 -977.541877103967 -0.198209986138 -976.729279461448 0.812597642518 -977.512204072407 -0.782924610958 -977.623273104887 -0.111069032480 -977.623755618811 -0.000482513924 -977.623931858351 -0.000176239540 -977.623968551295 -0.000036692945 -977.624001675679 -0.000033124384 -977.624001107612 0.000000568067 -977.624002020014 -0.000000912402 -977.624002159419 -0.000000139405 -977.624002259663 -0.000000100245 -977.624002261156 -0.000000001493 -977.624002261360 -0.000000000204 -977.624002261345 0.000000000015 -977.624002261 17 9.726975859583e+02 -5.831575959876e+03 2.104068051254e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845571. IVT= 228148 IEndB= 228148 NGot= 939524096 MDV= 345774118 LenX= 345774118 LenY= 345705033 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= 34453 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602630182. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 4.59D+02 1.18D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 3.05D+02 6.59D+00. 129 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 1.50D+00 1.05D-01. 129 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 1.41D-03 3.75D-03. 80 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 3.10D-07 8.98D-05. 8 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 3.99D-11 5.38D-07. 1 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 9.25D-15 6.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 605 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.264 0.353 174.928 -5.642 -2.962 130.298 482.205 1.092 336.290 -18.073 -11.341 232.946 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4334.500S 2017-09-21T07:59:13.000+02:00 -18.78650 -18.78404 -18.78135 -14.01329 -10.05953 -9.96363 -9.96195 -9.96012 -9.95338 -9.94607 -9.94443 -9.93353 -9.92885 -9.92785 -9.92780 -9.92111 -9.92034 -9.90981 -9.90958 -9.90496 -9.90483 -9.90225 -1.01991 -0.92590 -0.92033 -0.83526 -0.80317 -0.78832 -0.75410 -0.71910 -0.69460 -0.68482 -0.67806 -0.63505 -0.63245 -0.62815 -0.57765 -0.56766 -0.55940 -0.55116 -0.51344 -0.50548 -0.49885 -0.48114 -0.48009 -0.45096 -0.43476 -0.43222 -0.42385 -0.41466 -0.41164 -0.40253 -0.40147 -0.39936 -0.39045 -0.37825 -0.36662 -0.36318 -0.35892 -0.35605 -0.34684 -0.34573 -0.34285 -0.32651 -0.32152 -0.31417 -0.31293 -0.30877 -0.30362 -0.29916 -0.29687 -0.29096 -0.28736 -0.27476 -0.27307 -0.24379 -0.24119 -0.23647 -0.23112 -0.21699 -0.08350 -0.05168 -0.01084 0.01907 0.02863 0.04064 0.05706 0.06197 0.07092 0.08097 0.08463 0.08884 0.09361 0.09477 0.09785 0.10013 0.10553 0.10857 0.11193 0.11868 0.12456 0.13972 0.14307 0.14690 0.15131 0.15195 0.15840 0.16094 0.16388 0.16950 0.17702 0.18192 0.18381 0.18896 0.19077 0.19583 0.19864 0.20005 0.20357 0.20883 0.21632 0.22430 0.22798 0.23228 0.24591 0.25145 0.25739 0.26434 0.26577 0.28090 0.28921 0.29126 0.29452 0.29550 0.30015 0.30858 0.31283 0.32275 0.32367 0.33859 0.34261 0.34362 0.34591 0.35034 0.35883 0.36190 0.36293 0.36903 0.37799 0.38531 0.38757 0.39099 0.39529 0.39978 0.41011 0.41567 0.42050 0.42255 0.42820 0.43329 0.43712 0.44585 0.44933 0.46848 0.47506 0.48181 0.49110 0.50132 0.50576 0.51207 0.51858 0.52173 0.53624 0.59597 0.60057 0.62054 0.62901 0.63242 0.63730 0.65653 0.66386 0.68089 0.68451 0.70519 0.73972 0.75016 0.75573 0.77246 0.80594 0.81121 0.83919 0.85278 0.86082 0.88074 0.89630 0.91208 0.91815 0.91910 0.93283 0.94042 0.95649 0.95884 0.97409 0.98141 1.00303 1.01469 1.02515 1.04706 1.05232 1.06671 1.07719 1.07942 1.09640 1.10735 1.11795 1.12591 1.14787 1.15465 1.15796 1.16879 1.17447 1.18877 1.20388 1.22547 1.23231 1.23902 1.25501 1.26841 1.31427 1.32048 1.32913 1.37130 1.37610 1.39920 1.45621 1.48315 1.53240 1.73421 1.79260 2.00129 22.30154 22.45458 22.50277 22.53649 22.55667 22.56444 22.57133 22.58401 22.60390 22.60895 22.65318 22.65465 22.66111 22.66471 22.68593 22.70607 22.72108 22.77348 31.48597 41.53316 41.56389 41.64933 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 O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.235292 -0.249172 -0.227358 -0.023249 0.167007 -0.078006 -0.456628 -0.470566 -0.355588 -0.346729 -0.353368 0.127921 -0.411853 -0.411153 -0.387037 0.392577 -0.326953 -0.389870 -0.372690 -0.365658 0.405076 -0.261123 0.187199 0.205148 0.200379 0.218653 0.197318 0.225319 0.231481 0.225055 0.223835 0.226570 0.233104 0.205972 0.195381 0.195050 0.206251 0.205685 0.193608 0.262710 0.278345 0.256213 0.256437 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 O N C C C C C C C C C C C C C C C C C C -0.235292 -0.249172 -0.227358 -0.023249 0.167007 0.109193 -0.051101 -0.054595 0.101212 0.102162 0.106305 0.127921 -0.010501 -0.009852 0.012256 0.392577 -0.064244 -0.111524 -0.116477 -0.109221 0.405076 -0.261123 0.00000 3.83799949e+00 3.58356435e-02 -2.03418336e-01 3.15263600e+02 3.52563770e-01 1.74928322e+02 -5.64248957e+00 -2.96220739e+00 1.30298429e+02 -24.4007 -9.8581 -3.2592 -0.0005 0.0008 0.0011 16.9870 34.5036 50.7345 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.7660 34.4549 50.7159 58.5724 78.7902 119.3114 136.4671 161.8518 173.0869 189.5658 206.8732 220.9616 287.2763 289.5073 303.8478 320.4003 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