Gaussian 09 GINC-KIMIK2035 CBGUSER 000164917 EM64L-G09RevD.01 11-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 284.2267999999998 0 1 AuxInfo=1/0/N:17,11,22,23,18,20,19,21,13,15,14,16,8,12,6,9,10,5,7,4,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,19.3,23.1/rA:47O1NNCCCC3CC3C3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s1s2s4;s5;s4;s4;s2;s3s8;s9;s10;s9;s10;s11;s13;s14;s15;s16;s18s20;s19s21;s5;s6;s6;s8;s8;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s3;s3;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20540.inp" -scrdir="/scratch/" chk=000164917.chk nprocshared=4 mem=7GB #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 000164917 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 16 14 14 12 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 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 2 0 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 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 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 R48 R49 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 7 6 7 11 12 40 41 5 7 9 10 6 8 24 25 26 12 27 28 13 15 14 16 17 29 30 31 32 18 33 19 34 20 35 21 36 37 38 39 22 42 23 43 22 44 23 45 46 47 1.2247 1.4383 1.3957 1.4473 1.4579 1.0192 1.0193 1.5795 1.5601 1.5473 1.55 1.5235 1.5244 1.1001 1.0947 1.0938 1.5215 1.0974 1.0961 1.3924 1.3923 1.3956 1.3955 1.5148 1.0955 1.0948 1.0955 1.0938 1.3949 1.0863 1.3949 1.0856 1.3949 1.0827 1.3948 1.0827 1.0949 1.0949 1.0943 1.3948 1.0861 1.3948 1.0861 1.3949 1.0861 1.3949 1.0861 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|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 6 6 7 12 12 40 5 5 5 7 7 9 4 4 4 6 6 8 2 2 2 5 5 25 1 1 2 5 5 5 12 12 27 4 4 13 4 4 14 2 2 2 17 17 29 3 3 3 8 8 31 9 9 18 10 10 19 9 9 20 10 10 21 11 11 11 37 37 38 13 13 22 14 14 23 15 15 22 16 16 23 18 18 20 19 19 21 2 2 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 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 7 11 11 40 41 41 7 9 10 9 10 10 6 8 24 8 24 24 5 25 26 25 26 26 2 4 4 12 27 28 27 28 28 13 15 15 14 16 16 17 29 30 29 30 30 8 31 32 31 32 32 18 33 33 19 34 34 20 35 35 21 36 36 37 38 39 38 39 39 22 42 42 23 43 43 22 44 44 23 45 45 20 46 46 21 47 47 113.1009 121.3179 125.284 109.7221 109.3715 106.2337 98.8493 115.089 111.6515 108.5085 111.1928 110.9172 104.4742 118.2836 108.7455 111.4761 104.4947 108.4732 102.5107 109.1992 109.6655 111.9471 113.9226 109.3329 125.8933 125.8154 108.2357 110.8516 110.3738 110.1164 108.9169 109.8023 106.6837 119.8271 119.8221 120.3508 120.0533 120.0493 119.8973 111.4889 108.3201 108.9411 108.8931 111.0872 108.0078 109.7987 109.3583 107.7353 110.5311 111.4132 107.9294 119.829 121.6332 118.5321 120.0502 122.3221 117.5976 119.8266 123.6672 116.4969 120.0555 122.9262 117.016 111.2321 111.1329 110.3516 107.7854 108.131 108.0828 119.9947 120.0133 119.9916 119.9983 120.0215 119.9787 119.9954 120.0567 119.9474 119.9939 120.0391 119.9669 120.0036 120.0022 119.9942 120.0048 119.9989 119.9962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D130 D131 D132 D133 7 7 7 11 11 11 6 6 11 11 6 6 6 7 7 7 40 40 40 41 41 41 7 7 7 9 9 9 10 10 10 5 5 9 9 10 10 5 5 7 7 10 10 5 5 7 7 9 9 4 4 4 8 8 8 24 24 24 4 4 4 6 6 6 24 24 24 5 5 5 27 27 27 28 28 28 4 4 15 15 4 4 13 13 4 4 16 16 4 4 14 14 2 2 2 29 29 29 30 30 30 9 9 33 33 10 10 34 34 9 9 35 35 10 10 36 36 13 13 42 42 14 14 43 43 15 15 44 44 16 16 45 45 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 6 6 6 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 5 25 26 5 25 26 1 4 1 4 17 29 30 17 29 30 8 31 32 8 31 32 6 8 24 6 8 24 6 8 24 1 2 1 2 1 2 13 15 13 15 13 15 14 16 14 16 14 16 2 25 26 2 25 26 2 25 26 12 27 28 12 27 28 12 27 28 3 31 32 3 31 32 3 31 32 18 33 18 33 20 35 20 35 19 34 19 34 21 36 21 36 37 38 39 37 38 39 37 38 39 22 42 22 42 23 43 23 43 22 44 22 44 23 45 23 45 20 46 20 46 21 47 21 47 18 46 18 46 19 47 19 47 -22.1507 -141.0097 99.2077 163.7943 44.9354 -74.8472 -177.1698 0.2398 -3.3926 174.017 83.2938 -156.9094 -39.6562 -90.0039 29.7928 147.046 -60.705 60.7324 177.7933 -176.8625 -55.4251 61.6358 -33.2866 -157.9165 77.8491 -148.604 86.7661 -37.4683 83.8066 -40.8232 -165.0577 -161.8854 20.7025 -41.5767 141.0112 80.6722 -96.7399 172.0453 -7.9357 62.4203 -117.5607 -59.9962 120.0228 99.7946 -80.1719 -150.8494 29.1841 -30.0065 150.0269 34.5257 151.4351 -83.869 163.387 -79.7035 44.9923 -79.6506 37.2589 161.9547 -177.2591 61.9755 -55.5516 61.6298 -59.1356 -176.6627 -52.8903 -173.6557 68.8172 -179.2836 59.985 -60.0128 -57.6593 -178.3907 61.6116 58.8249 -61.9065 178.0958 -179.9771 0.9047 0.0039 -179.1144 179.983 -1.1681 0.0021 178.8509 -179.9683 -2.0142 -0.0017 177.9524 179.9825 -0.5749 0.0159 179.4585 -60.1796 59.9196 179.8074 -179.6372 -59.538 60.3499 61.5353 -178.3655 -58.4777 -0.0098 -179.7736 179.1356 -0.6281 -0.0079 179.5458 -178.057 1.4967 -0.002 179.7225 -178.9315 0.793 -0.0205 179.8971 -179.4953 0.4223 0.0099 -179.8789 179.7737 -0.1152 0.0033 179.9178 -179.5506 0.3639 -0.0039 179.8849 -179.7287 0.1601 0.0109 -179.9036 -179.9068 0.1787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 279 282 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 47 47 47 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= 17391 NPrTT= 88126 LenC2= 15747 LenP2D= 49921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.11D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 279 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00307 0.00445 0.00470 0.00528 0.00626 0.00811 0.00882 0.00949 0.01245 0.01398 0.01710 0.01805 0.02144 0.02149 0.02155 0.02156 0.02157 0.02157 0.02158 0.02158 0.02158 0.02161 0.02164 0.02170 0.02183 0.02211 0.02218 0.02248 0.02563 0.03410 0.03628 0.03751 0.04288 0.04429 0.04589 0.04903 0.05398 0.05573 0.05602 0.05645 0.05694 0.05796 0.06039 0.06393 0.08369 0.08444 0.08944 0.09100 0.09452 0.09744 0.12240 0.12349 0.12683 0.12866 0.15050 0.15691 0.15948 0.15981 0.15989 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16020 0.16029 0.16061 0.16138 0.16222 0.18754 0.21717 0.21962 0.21999 0.22013 0.22019 0.22040 0.22123 0.23122 0.23316 0.23642 0.24453 0.24934 0.25186 0.26242 0.26723 0.27876 0.28320 0.29278 0.29957 0.30227 0.30982 0.32494 0.33851 0.34006 0.34027 0.34142 0.34199 0.34244 0.34253 0.34269 0.34296 0.34326 0.34370 0.34619 0.35262 0.35265 0.35266 0.35268 0.35271 0.35328 0.35367 0.35530 0.35678 0.35952 0.36155 0.37823 0.38634 0.42053 0.42244 0.42365 0.42653 0.43370 0.43961 0.44502 0.45468 0.46359 0.46449 0.46492 0.46499 0.46592 0.47024 0.48726 0.86153 RFO step: Lambda=-2.35094988D-07. 1 2 0.00112882 0.00000098 0.00000079 0.00000054 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 R48 R49 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 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 2.38684 2.78096 2.62176 2.77652 2.78604 1.93682 1.93503 2.98740 2.97200 2.91060 2.93603 2.93525 2.91123 2.09571 2.09022 2.09801 2.91864 2.08803 2.09599 2.68686 2.67930 2.68232 2.68260 2.91910 2.08713 2.09416 2.11792 2.09288 2.66458 2.06672 2.66744 2.06975 2.67384 2.06876 2.66960 2.07106 2.08893 2.08676 2.08836 2.67391 2.07098 2.67147 2.07122 2.66773 2.07157 2.66959 2.07130 2.07110 2.07070 1.98454 2.15368 2.14246 1.98966 2.00565 1.95786 1.77273 1.99059 1.93731 1.92332 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2.08045 2.10130 2.10140 -0.34953 -2.44744 1.73714 2.86482 0.76691 -1.33169 -3.08724 0.02682 -0.01787 3.09619 1.22678 -2.94350 -0.91538 -1.83558 0.27733 2.30544 -1.00633 1.13116 -3.09138 2.98326 -1.16244 0.89820 -0.49362 -2.69157 1.45937 -2.56235 1.52289 -0.60935 1.52145 -0.67651 -2.80875 -2.87020 0.29986 -0.75398 2.41609 1.36949 -1.74363 2.99615 -0.16769 1.01575 -2.14809 -1.08618 2.03317 1.62403 -1.45988 -2.72359 0.47569 -0.60651 2.59276 0.51573 2.59153 -1.57501 2.75452 -1.45286 0.66378 -1.44139 0.63442 2.75106 -3.01541 1.13992 -0.90060 1.15182 -0.97603 -3.01654 -0.90644 -3.03429 1.20838 3.11774 0.92529 -1.10004 -1.01660 3.07414 1.04880 0.99422 -1.19823 3.05962 3.13221 -0.03152 0.01177 3.13122 -3.12624 0.01252 -0.00675 3.13201 -3.08177 0.07700 0.00422 -3.12019 3.08398 -0.07908 -0.00104 3.11909 -1.04097 1.07195 -3.13020 -3.11684 -1.00391 1.07712 1.08756 -3.08270 -1.00166 -0.00981 3.13028 -3.12902 0.01108 -0.00195 -3.13975 3.12246 -0.01534 -0.00026 3.14011 -3.13909 0.00128 -0.00445 3.13037 -3.12478 0.01004 0.00252 -3.13818 -3.13756 0.00492 -0.00356 -3.13643 3.13422 0.00135 0.00246 -3.14002 -3.13790 0.00280 0.00673 3.13959 -3.12807 0.00480 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000020 0.005356 0.001129 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.755448e-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 R47 R48 R49 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 7 6 7 11 12 40 41 5 7 9 10 6 8 24 25 26 12 27 28 13 15 14 16 17 29 30 31 32 18 33 19 34 20 35 21 36 37 38 39 22 42 23 43 22 44 23 45 46 47 1.2631 1.4716 1.3874 1.4693 1.4743 1.0249 1.024 1.5809 1.5727 1.5402 1.5537 1.5533 1.5406 1.109 1.1061 1.1102 1.5445 1.1049 1.1092 1.4218 1.4178 1.4194 1.4196 1.5447 1.1045 1.1082 1.1208 1.1075 1.41 1.0937 1.4115 1.0953 1.4149 1.0947 1.4127 1.096 1.1054 1.1043 1.1051 1.415 1.0959 1.4137 1.096 1.4117 1.0962 1.4127 1.0961 1.096 1.0958 -DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 6 6 7 12 12 40 5 5 5 7 7 9 4 4 4 6 6 8 2 2 2 5 5 25 1 1 2 5 5 5 12 12 27 4 4 13 4 4 14 2 2 2 17 17 29 3 3 3 8 8 31 9 9 18 10 10 19 9 9 20 10 10 21 11 11 11 37 37 38 13 13 22 14 14 23 15 15 22 16 16 23 18 18 20 19 19 21 2 2 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 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 7 11 11 40 41 41 7 9 10 9 10 10 6 8 24 8 24 24 5 25 26 25 26 26 2 4 4 12 27 28 27 28 28 13 15 15 14 16 16 17 29 30 29 30 30 8 31 32 31 32 32 18 33 33 19 34 34 20 35 35 21 36 36 37 38 39 38 39 39 22 42 42 23 43 43 22 44 44 23 45 45 20 46 46 21 47 47 113.7056 123.3965 122.7539 113.999 114.9151 112.1772 101.5702 114.0524 110.9998 110.1983 108.7529 110.8081 104.1334 117.0614 106.4524 113.316 106.1269 109.0075 103.1609 110.4494 111.6152 112.2774 111.2898 108.0557 124.6031 127.2866 108.0882 112.485 110.825 109.6319 108.7115 108.7721 106.1993 118.8045 123.0352 118.1488 120.1048 121.7263 118.0891 113.4015 106.3288 108.6736 110.048 110.0658 108.1339 110.3219 114.0427 107.6742 108.5586 109.5194 106.5956 120.9117 118.9876 120.0884 121.0334 119.488 119.4714 121.0315 120.617 118.3513 121.0039 119.9772 119.0075 111.7636 110.6569 109.9624 108.5178 107.8094 108.01 120.4297 119.5421 120.0282 120.3395 119.6125 120.0476 120.2553 119.6279 120.1168 120.3352 119.6275 120.0362 119.2199 120.4182 120.3619 119.1978 120.3965 120.4037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D129 D130 D131 D132 7 7 7 11 11 11 6 6 11 11 6 6 6 7 7 7 40 40 40 41 41 41 7 7 7 9 9 9 10 10 10 5 5 9 9 10 10 5 5 7 7 10 10 5 5 7 7 9 9 4 4 4 8 8 8 24 24 24 4 4 4 6 6 6 24 24 24 5 5 5 27 27 27 28 28 28 4 4 15 15 4 4 13 13 4 4 16 16 4 4 14 14 2 2 2 29 29 29 30 30 30 9 9 33 33 10 10 34 34 9 9 35 35 10 10 36 36 13 13 42 42 14 14 43 43 15 15 44 44 16 16 45 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 6 6 6 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 5 25 26 5 25 26 1 4 1 4 17 29 30 17 29 30 8 31 32 8 31 32 6 8 24 6 8 24 6 8 24 1 2 1 2 1 2 13 15 13 15 13 15 14 16 14 16 14 16 2 25 26 2 25 26 2 25 26 12 27 28 12 27 28 12 27 28 3 31 32 3 31 32 3 31 32 18 33 18 33 20 35 20 35 19 34 19 34 21 36 21 36 37 38 39 37 38 39 37 38 39 22 42 22 42 23 43 23 43 22 44 22 44 23 45 23 45 20 46 20 46 21 47 21 47 18 46 18 46 19 47 19 -20.0244 -140.2025 99.562 164.2364 44.0583 -76.1772 -176.8288 1.5656 -1.0586 177.3359 70.3233 -168.6111 -52.4207 -105.0371 16.0286 132.219 -57.721 64.7492 -177.1907 170.7964 -66.7333 51.3267 -28.2462 -154.1889 83.656 -146.7565 87.3008 -34.8543 87.227 -38.7157 -160.8708 -164.5207 17.1403 -43.282 138.379 78.3621 -99.9768 171.6272 -9.6336 58.1596 -123.1012 -62.2558 116.4834 93.0796 -83.6105 -155.9917 27.3182 -34.7204 148.5896 29.5232 148.4399 -90.2873 157.795 -83.2883 37.9845 -82.6143 36.3024 157.5752 -172.7494 65.3195 -51.5899 66.0007 -55.9304 -172.8398 -51.9282 -173.8593 69.2313 178.6817 53.0461 -62.973 -58.196 176.1684 60.1494 57.0317 -68.6039 175.3771 179.4743 -1.8006 0.673 179.3981 -179.1314 0.7113 -0.3844 179.4583 -176.5724 4.4107 0.2365 -178.7804 176.6909 -4.5526 -0.0634 178.6931 -59.5679 61.4955 -179.2633 -178.5171 -57.4538 61.7874 62.4036 -176.5331 -57.2918 -0.5629 179.3472 -179.274 0.6361 -0.1019 -179.8829 178.9151 -0.8659 -0.0173 179.918 -179.8635 0.0719 -0.2458 179.3702 -179.0142 0.6018 0.1455 -179.8103 -179.7641 0.2801 -0.2089 -179.7017 179.5711 0.0783 0.1416 -179.9026 -179.7934 0.1624 0.3804 179.8732 -179.234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 284.2267999999998 AuxInfo=1/0/N:17,11,22,23,18,20,19,21,13,15,14,16,8,12,6,9,10,5,7,4,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,19.3,23.1/rA:47O1NNCCCC3CC3C3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s1s2s4;s5;s4;s4;s2;s3s8;s9;s10;s9;s10;s11;s13;s14;s15;s16;s18s20;s19s21;s5;s6;s6;s8;s8;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s3;s3;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334984 0.000000 7.335450 5.708853 0.000000 2.483948 2.396787 5.099973 0.000000 3.566167 2.310689 3.789711 1.579497 0.000000 3.539557 1.438301 4.323356 2.453355 1.523547 0.000000 1.224717 1.395688 6.134087 1.560097 2.384715 2.364717 0.000000 4.972251 3.678119 2.437899 2.664615 1.524351 2.519003 3.804456 0.000000 2.936091 3.622706 5.809790 1.547310 2.638483 3.809792 2.522036 3.507494 0.000000 3.264779 3.291594 5.319909 1.550005 2.589193 3.194536 2.566083 3.034567 2.551311 0.000000 2.956467 1.447284 6.787410 3.804089 3.691386 2.515421 2.525104 4.986834 4.939998 4.571221 0.000000 6.047894 4.352159 1.457950 3.978420 2.507939 2.999987 4.841880 1.521511 4.780039 4.496194 5.430706 0.000000 2.939024 4.412590 7.136885 2.544804 3.923475 4.903111 3.077950 4.811841 1.392372 3.099745 5.562976 6.145818 0.000000 4.377459 4.638898 5.519150 2.552794 3.498017 4.403174 3.815287 3.483443 2.893412 1.395570 5.955093 4.989842 3.238407 0.000000 4.100678 4.404638 5.433708 2.544680 2.923625 4.314168 3.575103 3.482620 1.392301 3.620337 5.724380 4.497928 2.415848 3.733483 0.000000 3.502484 3.286463 5.853444 2.552698 3.320657 3.294881 2.901502 3.773846 3.797342 1.395517 4.264291 5.054285 4.197456 2.415901 4.931152 0.000000 3.642162 2.448581 7.378836 4.525430 4.561885 3.263966 3.342457 5.655271 5.826416 4.822005 1.514823 6.165598 6.317621 6.201621 6.786347 4.074902 0.000000 4.108705 5.670806 7.997173 3.830227 5.045461 6.142860 4.364480 5.820757 2.411767 4.398636 6.777482 7.080798 1.394901 4.265935 2.789747 5.548060 7.621493 0.000000 5.409378 5.670679 6.210805 3.838772 4.698868 5.404630 4.934568 4.481706 4.258347 2.417209 6.877634 5.907574 4.400739 1.394877 5.095525 2.789658 6.856503 5.335618 0.000000 5.005983 5.664634 6.522476 3.830109 4.313923 5.683825 4.728270 4.780668 2.411673 4.779755 6.910618 5.709326 2.789659 4.652865 1.394897 6.121964 8.014364 2.416004 5.921650 0.000000 4.729152 4.630064 6.509896 3.838671 4.568420 4.547379 4.267469 4.711114 4.917405 2.417166 5.479226 5.962273 5.147478 2.789709 6.028396 1.394805 5.015510 6.407024 2.415974 7.134056 0.000000 5.009204 6.202108 7.730298 4.332073 5.202326 6.470454 5.048724 5.807825 2.784763 5.095667 7.371492 6.895620 2.415870 4.876267 2.416006 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0.16338 0.51997 0.24139 0.52169 0.23220 0.52170 0.23092 0.51319 0.23980 0.51977 0.26853 0.51419 0.23410 0.51996 0.26894 0.52460 0.28539 0.52505 0.23523 0.51654 0.20913 0.51981 0.21155 0.52565 0.23287 0.52404 0.22982 0.51595 0.26666 0.51309 0.24232 0.51332 0.26196 0.51102 0.23927 0.51263 0.22700 0.52097 0.24754 0.52100 0.24727 0.52191 0.25166 0.52138 0.24811 0.52109 0.24924 0.52077 0.24719 1.6968 2.0567 2.8321 3.8897 -125.8089 -124.8795 -140.6820 5.9628 -11.0806 8.8584 4.6479 5.5773 -10.2252 5.9628 -11.0806 8.8584 -48.4622 -31.3321 28.2979 16.8781 6.4027 -38.5335 -22.2502 33.4930 23.1963 -2.5246 -3707.7534 -2473.9615 -2600.7430 -41.7321 -5.2184 -35.9157 -51.3513 -79.8880 166.2321 -1040.3274 -1113.4514 -785.5691 39.4922 -5.5193 83.5621 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.2267999999998 AuxInfo=1/0/N:17,11,22,23,18,20,19,21,13,15,14,16,8,12,6,9,10,5,7,4,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,19.3,23.1/rA:47O1NNCCCC3CC3C3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s1s2s4;s5;s4;s4;s2;s3s8;s9;s10;s9;s10;s11;s13;s14;s15;s16;s18s20;s19s21;s5;s6;s6;s8;s8;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s3;s3;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.347427 0.000000 7.488075 5.895213 0.000000 2.544706 2.398573 5.135662 0.000000 3.668377 2.370484 3.856435 1.580864 0.000000 3.600543 1.471619 4.495301 2.472032 1.553266 0.000000 1.263062 1.387378 6.253676 1.572713 2.443334 2.394191 0.000000 5.052865 3.748229 2.478025 2.662405 1.540556 2.584602 3.847994 0.000000 3.036346 3.620292 5.778321 1.540225 2.618436 3.806292 2.553123 3.484778 0.000000 3.260134 3.292536 5.312619 1.553682 2.583303 3.239787 2.541350 2.989630 2.546843 0.000000 2.906270 1.469269 7.065897 3.818970 3.781705 2.589343 2.507844 5.106161 4.935934 4.595025 0.000000 6.219118 4.537108 1.474311 4.016125 2.564889 3.155302 4.972622 1.544478 4.755445 4.502867 5.696810 0.000000 2.973521 4.391346 7.128761 2.550331 3.928070 4.913025 3.074743 4.813282 1.421825 3.112845 5.517611 6.151948 0.000000 4.447655 4.656419 5.334718 2.577017 3.449921 4.422793 3.840116 3.336721 2.930232 1.419425 6.000339 4.851738 3.346342 0.000000 4.283167 4.500235 5.412314 2.600674 2.976586 4.385100 3.696660 3.520091 1.417827 3.642864 5.823024 4.493285 2.435955 3.728301 0.000000 3.464110 3.332866 5.938699 2.597837 3.384889 3.415965 2.890145 3.792782 3.821713 1.419573 4.333254 5.159736 4.209452 2.434633 4.997923 0.000000 3.837745 2.519478 7.522237 4.683544 4.649869 3.273330 3.501089 5.720781 5.998675 5.016888 1.544721 6.299517 6.525135 6.415598 6.998040 4.316772 0.000000 4.172974 5.679918 7.992410 3.859106 5.078072 6.177404 4.395436 5.850184 2.463659 4.419843 6.754040 7.097014 1.410038 4.368589 2.815390 5.563525 7.847923 0.000000 5.490181 5.708486 5.966818 3.883187 4.661305 5.441326 4.976217 4.319200 4.316095 2.464364 6.950697 5.740139 4.538243 1.411549 5.097144 2.815861 7.104682 5.465055 0.000000 5.194724 5.771072 6.508609 3.897375 4.388352 5.771995 4.857234 4.844747 2.465896 4.810980 7.012856 5.721635 2.818318 4.668406 1.414937 6.185261 8.252008 2.438295 5.937331 0.000000 4.727165 4.691651 6.516366 3.898010 4.615436 4.661249 4.285466 4.683654 4.965768 2.465127 5.574518 6.006149 5.207491 2.815878 6.089632 1.412692 5.285261 6.460534 2.437756 7.193171 0.000000 5.156573 6.277353 7.730697 4.396609 5.273293 6.548679 5.147797 5.872214 2.857134 5.134701 7.425506 6.923013 2.451811 4.946396 2.451084 6.430345 8.633017 1.414972 6.106244 1.411702 7.361043 0.000000 5.615232 5.731495 6.531980 4.409676 5.149707 5.547910 5.164447 4.912256 5.174099 2.857402 6.778890 6.268647 5.353898 2.450897 6.139385 2.450972 6.629133 6.427869 1.413683 7.096500 1.412688 7.230634 0.000000 3.938373 2.760426 4.108455 2.173034 1.109000 2.144634 2.833518 2.171650 2.649215 3.487298 4.034534 2.739103 4.004839 4.245263 2.593048 4.400949 5.158385 4.958097 5.549777 3.912559 5.671850 4.930785 6.163262 0.000000 4.381095 2.127563 4.484110 3.410975 2.222317 1.106098 3.247638 3.062533 4.564159 4.312880 2.804178 3.093332 5.736887 5.429396 4.904048 4.505542 3.549101 6.912711 6.463747 6.244623 5.711262 7.139315 6.591617 2.371976 0.000000 4.155763 2.145218 4.395971 2.987124 2.213027 1.110221 3.010030 2.711019 4.465599 3.220455 3.032738 3.284051 5.508054 4.357131 5.136232 3.031779 3.178009 6.837025 5.130196 6.546155 4.066419 7.290577 5.016172 3.061064 1.793675 0.000000 5.259257 3.962234 2.700807 2.978336 2.191924 2.818490 4.088423 1.104939 4.028954 2.748229 5.256232 2.168233 5.207514 3.045980 4.325865 3.239543 5.582332 6.342095 3.731479 5.642848 3.894343 6.534790 4.113482 3.095864 3.453376 2.501877 0.000000 5.391892 4.500891 2.694202 2.859262 2.179840 3.531829 4.298183 1.109152 3.214753 3.104158 5.929662 2.172136 4.496177 3.012252 2.993275 4.180313 6.635080 5.349416 4.029935 4.167394 4.967436 5.222793 4.910819 2.566479 4.046693 3.738283 1.770568 0.000000 2.445336 2.071488 7.922045 4.074305 4.375166 3.448660 2.551571 5.810671 4.952592 4.896219 1.104463 6.529720 5.274303 6.281199 5.919915 4.689271 2.185342 6.420833 7.258440 6.968294 5.933257 7.193052 7.118729 4.528122 3.744144 3.976074 6.010506 6.510197 0.000000 3.763742 2.104626 7.064737 4.433997 4.066714 2.824347 3.277022 5.350723 5.458663 5.388766 1.108180 5.658639 6.174076 6.754352 6.129602 5.254165 2.188351 7.329542 7.773944 7.299387 6.512676 7.839639 7.677887 4.093488 2.589981 3.397076 5.634487 6.219387 1.791585 0.000000 6.295497 4.691939 2.185423 4.211603 2.745639 3.450335 5.097820 2.177926 4.689492 5.016242 5.811258 1.120756 6.110933 5.394088 4.174225 5.824557 6.639353 6.919967 6.441138 5.290840 6.809004 6.581289 7.086752 2.447652 3.188683 3.889378 3.087222 2.552778 6.563596 5.631270 0.000000 6.273202 4.291080 2.095617 4.353133 2.834418 2.831199 5.013431 2.180603 5.334468 4.824618 5.246246 1.107503 6.703212 5.400880 5.260253 5.211292 5.691557 7.760531 6.223921 6.557862 6.063216 7.707048 6.527646 3.098699 2.544280 2.801693 2.499138 3.088240 6.190695 5.117841 1.786531 0.000000 2.456801 4.251630 7.644031 2.722698 4.268250 4.982949 2.866041 5.230347 2.173670 2.963444 5.232322 6.642801 1.093660 3.381125 3.426063 3.750243 6.073723 2.174976 4.391587 3.911921 4.680731 3.442157 4.962195 4.536189 5.898019 5.454808 5.441516 5.063854 4.895033 6.034919 6.726800 7.068644 0.000000 4.804457 5.094326 5.246589 2.766972 3.557725 4.812266 4.204862 3.370852 2.577753 2.178277 6.506464 4.812773 3.042229 1.095263 3.036609 3.430117 7.121763 3.806726 2.171017 3.801621 3.910974 4.141767 3.438558 4.116745 5.722099 4.937424 3.377476 2.722216 6.744204 7.164152 5.185659 5.544456 3.403538 0.000000 4.819337 4.486966 4.497593 2.836631 2.592107 4.049205 3.996650 2.884429 2.188540 3.913853 5.828524 3.586295 3.438519 4.039240 1.094742 5.218150 6.983819 3.909803 5.379220 2.161403 6.315178 3.430250 6.390395 2.042799 4.398302 4.799789 3.849416 2.382483 6.103429 5.991473 3.152521 4.413358 4.344789 3.396175 0.000000 3.041440 2.673005 6.303556 2.810369 3.453360 3.022602 2.515374 4.149379 4.176573 2.184270 3.414811 5.360220 4.576354 3.433983 5.391017 1.095959 3.251872 5.977201 3.911567 6.626423 2.167578 6.881272 3.435881 4.407698 4.054588 2.636379 3.689834 4.738487 3.793410 4.388749 5.965905 5.217111 4.039935 4.345059 5.575562 0.000000 4.564203 2.812821 6.892702 4.855280 4.528469 3.039614 3.962002 5.360571 6.286566 5.083085 2.207795 5.769371 6.989630 6.418707 7.185174 4.344050 1.105416 8.346972 7.034219 8.517679 5.209712 9.039340 6.520835 5.118519 3.198514 2.669677 5.126126 6.364147 3.115107 2.568791 6.216455 5.037147 6.624837 7.149639 7.023235 3.364533 0.000000 3.567501 2.809892 7.819293 4.571117 4.846919 3.663744 3.412755 5.870776 5.883553 4.620513 2.192958 6.669120 6.236028 5.983034 7.034248 3.719206 1.104265 7.582584 6.532898 8.257912 4.548756 8.504391 5.932540 5.497405 4.209464 3.431832 5.599718 6.699465 2.517958 3.107276 7.104495 6.165226 5.634634 6.785510 7.147382 2.623836 1.793520 0.000000 4.573554 3.460634 8.486545 5.707538 5.666212 4.260728 4.419473 6.767359 6.950506 6.090042 2.184730 7.250266 7.405531 7.493558 7.934973 5.361759 1.105112 8.682294 8.167131 9.145088 6.266853 9.485347 7.638745 6.076654 4.364698 4.210065 6.656592 7.695370 2.535615 2.508820 7.531804 6.576543 6.918184 8.194282 7.930288 4.277755 1.786191 1.787537 0.000000 7.731382 6.389833 1.024921 5.260062 4.162150 5.080707 6.546776 2.723780 5.663833 5.389746 7.662553 2.110263 6.964377 5.165195 5.148052 6.185100 8.205308 7.692459 5.778650 6.096523 6.709996 7.321290 6.528998 4.351469 5.181627 5.060820 3.021309 2.503104 8.437227 7.721521 2.572694 2.987514 7.566105 4.902536 4.257733 6.689395 7.655736 8.428559 9.207095 0.000000 8.310455 6.564827 1.023971 6.041033 4.664248 5.122783 7.059762 3.402836 6.699424 6.278265 7.624466 2.119921 8.074513 6.350329 6.270084 6.831052 8.041786 8.922549 6.950466 7.330739 7.396211 8.602612 7.453890 4.814684 4.920937 5.008458 3.617934 3.685282 8.533231 7.503432 2.596066 2.403635 8.600625 6.268501 5.294126 7.118044 7.334113 8.431407 8.943142 1.700378 0.000000 4.609153 6.412382 9.033761 4.721084 6.050364 7.051628 5.071668 6.853617 3.451066 5.118776 7.370640 8.146461 2.170964 5.035674 3.911262 6.121831 8.403910 1.095917 5.969294 3.433979 6.909900 2.180640 6.852164 5.981305 7.824122 7.671860 7.268553 6.367128 6.912531 8.009896 8.000231 8.782063 2.498717 4.563014 5.005713 6.519068 8.990100 8.046143 9.182476 8.728194 9.978221 0.000000 6.436383 6.722429 6.324538 4.749221 5.473842 6.390999 5.948310 4.956877 4.939540 3.451652 8.003484 6.297925 5.090338 2.173187 5.527767 3.911862 8.194563 5.797778 1.096043 6.183946 3.433946 6.313165 2.179793 6.282077 7.374892 6.104459 4.419880 4.472310 8.298581 8.800575 6.975699 6.892706 5.052641 2.492037 5.813028 5.007568 8.104900 7.628641 9.260478 5.979723 7.295166 6.251309 0.000000 6.189721 6.556051 6.573520 4.775291 4.995595 6.409499 5.773912 5.270074 3.453049 5.709689 7.790500 5.908632 3.914500 5.489677 2.176550 7.102996 9.067658 3.435385 6.720066 1.096227 8.093927 2.178904 7.936711 4.387016 6.749022 7.203821 6.152095 4.522664 7.802075 7.962254 5.341648 6.812123 5.008106 4.550437 2.476763 7.553100 9.270603 9.154155 9.951591 6.075119 7.307824 4.345531 6.873417 0.000000 5.245184 5.133042 7.230546 4.770788 5.405633 5.178700 4.896265 5.517855 5.927649 3.452554 5.773885 6.728767 6.124627 3.911889 7.095160 2.174411 5.194307 7.398575 3.434047 8.223056 1.096086 8.363423 2.178810 6.474708 6.171571 4.455662 4.666764 5.921108 6.140099 6.733846 7.575582 6.636115 5.493114 5.006944 7.301235 2.486036 5.088577 4.359808 6.072600 7.519196 8.042527 7.786134 4.344561 9.138417 0.000000 6.130252 7.336243 8.615206 5.492509 6.338550 7.622895 6.204268 6.883971 3.953112 6.190836 8.441966 7.872431 3.445812 5.907467 3.445946 7.479549 9.676729 2.184870 6.984695 2.181322 8.357614 1.095979 8.149248 5.939500 8.176762 8.379989 7.562821 6.173775 8.154756 8.827666 7.471766 8.695002 4.348813 5.052284 4.333222 7.947149 10.110366 9.545437 10.501184 8.136323 9.461357 2.518306 7.080319 2.515727 9.361517 0.000000 6.623062 6.754820 7.250998 5.505341 6.202801 6.550222 6.225038 5.857396 6.235017 3.953163 7.734037 7.138210 6.344626 3.445086 7.168471 3.445395 7.448857 7.346944 2.183300 8.069669 2.182480 8.156725 1.095766 7.227279 7.571811 5.931726 4.986687 5.832549 8.077413 8.646522 8.012177 7.375096 5.916790 4.343757 7.413617 4.340036 7.298447 6.696174 8.416830 7.225212 8.132100 7.694643 2.516934 8.886631 2.515893 9.026960 0.000000 0.2595383 0.2163689 0.2056140 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= 271 271 271 271 271 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 17391 NPrTT= 88126 LenC2= 15696 LenP2D= 49615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.45D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 271 271 271 271 271 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -959.495551662016 -959.522766781378 -0.027215119362 -959.790397665976 -0.267630884598 -959.670093526532 0.120304139444 -959.931957036665 -0.261863510133 -959.947850981869 -0.015893945204 -959.948545049221 -0.000694067352 -959.948606624809 -0.000061575588 -959.948618239529 -0.000011614719 -959.948620819741 -0.000002580212 -959.948691242300 -0.000070422559 -959.948691633484 -0.000000391184 -959.948691529184 0.000000104300 -959.948691805890 -0.000000276706 -959.948691816952 -0.000000011062 -959.948691817564 -0.000000000613 -959.948691817683 -0.000000000119 -959.948691817754 -0.000000000071 -959.948691818 18 9.563544499370e+02 -6.183816054047e+03 2.292166105886e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114883. IVT= 253832 IEndB= 253832 NGot= 939524096 MDV= 187267894 LenX= 187267894 LenY= 187190169 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.67575168e-01 8.09155516e-01 1.11421847e+00 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 8 7 7 6 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 1 -0.016623288 -0.004852664 -0.049721444 -0.015647273 -0.000228197 -0.009940459 0.004388979 -0.002890266 0.014310858 -0.003928795 0.008208630 0.005026569 -0.004695493 -0.008063277 0.009297494 0.004525621 0.003937794 -0.001110644 0.022278313 0.001148138 0.033635235 0.000379091 -0.001480735 -0.005717178 0.038377600 0.002992543 0.008276282 -0.007340130 0.029772661 -0.010470902 -0.007929031 0.000034615 -0.008148508 -0.000900923 -0.002104058 0.001849583 -0.004532446 -0.010792750 -0.010707302 -0.006572478 -0.004096885 0.010283323 -0.008291686 0.006404601 0.008320031 0.010258040 -0.005467317 -0.003116685 0.009896454 -0.005066781 -0.002855213 -0.003925636 -0.004712476 -0.006403745 -0.004150324 -0.005402593 0.005079457 -0.007777769 0.005172328 0.005240653 0.007405833 -0.004475557 -0.002093697 -0.014241104 0.002626582 0.000522297 0.004234401 -0.014030648 0.001678307 -0.006894674 0.002781106 -0.001891157 0.004395771 0.005000267 0.004731593 0.006651701 -0.006066114 0.009334720 0.002696762 -0.004266937 0.001096777 -0.006761122 -0.001716914 0.004379881 -0.004735566 0.002435533 -0.004332513 0.002904376 0.006576716 0.002605324 -0.007723297 0.012806307 -0.010363383 0.006009224 0.000374272 -0.004720418 0.005898769 -0.001005652 -0.002072249 -0.005383365 0.005904133 -0.001346625 0.008304051 0.002070874 0.003019679 0.001150818 0.008210196 -0.004961015 0.005428066 -0.001753764 0.005007264 -0.003343568 -0.003760544 -0.003249876 0.005371660 0.001614050 -0.004762198 -0.008923565 -0.008267515 0.004508110 0.009976256 0.003706428 0.008344074 -0.003222748 -0.003186684 -0.004735895 -0.004095380 -0.003862701 0.003507281 -0.003231741 0.004014292 0.004608871 0.005701173 -0.002290656 -0.002649003 -0.007043214 0.000729960 -0.000101796 0.001681657 -0.006680343 0.000808239 0.049721444 0.009092160 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -959.968895465693 -959.968914141605 -0.000018675912 -959.968912904517 0.000001237087 -959.968914336204 -0.000001431687 -959.968914370237 -0.000000034033 -959.968914374089 -0.000000003852 -959.968914374933 -0.000000000844 -959.968914374937 -0.000000000004 -959.968914374966 -0.000000000029 -959.968914375 9 9.549624190400e+02 -6.136022721587e+03 2.269175517202e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114883. IVT= 253832 IEndB= 253832 NGot= 939524096 MDV= 187267894 LenX= 187267894 LenY= 187190169 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= 38781 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V -18.727531 -14.029151 -13.972968 -9.989972 -9.938827 -9.934505 -9.931372 -9.924562 -9.917150 -9.916019 -9.910444 -9.903478 -9.902799 -9.902429 -9.901162 -9.900402 -9.900027 -9.898895 -9.898724 -9.896265 -9.894157 -9.893256 -9.890021 -0.943159 -0.865404 -0.800136 -0.785348 -0.767066 -0.745196 -0.699086 -0.690590 -0.671921 -0.667714 -0.664430 -0.639274 -0.632334 -0.583732 -0.570316 -0.544637 -0.541092 -0.533709 -0.527706 -0.503436 -0.481751 -0.469824 -0.455902 -0.447761 -0.434367 -0.430339 -0.419471 -0.408012 -0.405196 -0.397550 -0.396491 -0.391672 -0.381188 -0.379372 -0.371169 -0.368120 -0.365711 -0.361148 -0.351880 -0.342969 -0.334017 -0.328102 -0.320537 -0.317407 -0.315304 -0.313186 -0.309906 -0.306535 -0.299012 -0.295432 -0.291742 -0.281541 -0.275841 -0.225068 -0.221636 -0.219969 -0.210590 -0.203719 -0.192770 -0.175310 -0.039180 -0.038056 -0.032522 -0.025303 -0.012285 0.059393 0.065379 0.070485 0.079457 0.087653 0.090896 0.098467 0.103607 0.106835 0.111219 0.115023 0.125010 0.127904 0.132262 0.134754 0.137202 0.137938 0.141789 0.144555 0.149184 0.150685 0.157585 0.162362 0.168491 0.175765 0.179254 0.184324 0.185898 0.194866 0.196802 0.205095 0.208015 0.208518 0.215229 0.218166 0.225703 0.233949 0.241758 0.244007 0.248990 0.255352 0.257274 0.263475 0.274559 0.276605 0.281038 0.282618 0.291459 0.296487 0.299517 0.300824 0.308046 0.316166 0.320277 0.333263 0.335495 0.339374 0.347890 0.354110 0.356974 0.361631 0.365523 0.365821 0.373894 0.377277 0.381140 0.386595 0.390809 0.395673 0.399571 0.406142 0.410597 0.416393 0.420879 0.426825 0.431526 0.437544 0.443691 0.448940 0.454993 0.463947 0.471429 0.476102 0.482020 0.486645 0.500846 0.503984 0.508338 0.509153 0.527860 0.540907 0.546787 0.552743 0.575365 0.579408 0.589655 0.598995 0.604650 0.618763 0.632348 0.634770 0.645807 0.648024 0.657649 0.666521 0.673630 0.683065 0.690902 0.712745 0.715092 0.735951 0.743529 0.769050 0.783172 0.804594 0.807473 0.849795 0.871584 0.878489 0.890929 0.904748 0.917848 0.920116 0.926900 0.938127 0.942614 0.948660 0.952891 0.976964 0.984162 0.993419 1.000282 1.012262 1.015792 1.030722 1.047185 1.054265 1.059442 1.065787 1.084694 1.095532 1.109961 1.121222 1.128819 1.134018 1.143646 1.153727 1.166630 1.186729 1.191927 1.212281 1.239337 1.240207 1.251796 1.313180 1.319428 1.335611 1.358580 1.392813 1.436234 1.451089 1.487004 1.525116 1.533830 1.552250 1.562687 1.778964 22.315016 22.406201 22.497561 22.529201 22.539188 22.567956 22.569156 22.576377 22.594744 22.601073 22.629482 22.652884 22.671684 22.694279 22.697970 22.703061 22.730752 22.790201 22.796131 22.799689 31.470130 31.526580 41.599815 29.117028 22.045243 22.049940 15.955471 15.957327 15.958753 15.955944 15.959861 15.956653 15.954634 15.954356 15.955277 15.955660 15.955905 15.953854 15.955132 15.954614 15.956052 15.953905 15.955517 15.957280 15.956440 15.953885 2.390635 2.066610 1.745618 1.473490 1.490810 1.468008 1.537455 1.479002 1.597241 1.614334 1.627547 1.601458 1.615173 1.479591 1.485395 1.440801 1.394838 1.492520 1.440099 1.377159 1.354403 1.052662 1.172533 1.103339 1.269465 1.294213 1.247275 1.323874 1.236888 1.294439 1.104651 1.364845 1.316421 1.339114 1.240626 1.225016 1.258473 1.280790 1.568586 1.289231 1.545388 1.254404 1.218395 1.305604 1.436601 1.199786 1.244530 1.280250 1.323294 1.338365 1.339606 1.414329 1.470276 1.160617 1.193847 1.223213 1.423634 1.879422 2.130730 1.615558 1.488559 1.368419 1.499163 1.424499 2.062097 1.139352 1.183596 1.267763 1.143429 1.214054 1.540876 1.567016 1.078689 1.374054 1.253416 1.316979 1.249384 1.180062 1.392936 1.191063 1.324590 1.161812 1.174047 1.182573 1.153278 1.270046 1.254607 1.357710 1.394666 1.446808 1.261284 1.436034 1.324480 1.512014 1.606018 1.444734 1.546044 1.488629 1.549902 1.035804 1.287586 1.112191 1.429095 1.240489 1.224658 1.456447 1.209930 1.423732 1.604146 1.486675 1.403674 1.556551 1.638907 1.509930 1.506702 1.507226 1.547112 1.520738 1.613048 1.713467 1.803293 1.680886 1.683633 1.710567 1.683909 1.674881 2.128858 1.810521 1.577684 1.902122 1.601659 1.712611 2.082425 1.797763 1.878990 1.857697 1.984471 2.035157 2.030735 2.052565 2.096138 1.893080 2.074798 2.107869 2.341338 2.052628 2.152740 1.878541 2.086148 2.187315 2.257837 2.149897 2.301517 2.247548 2.250357 1.949425 2.155364 2.073846 1.870393 1.920260 1.975079 2.216002 2.237075 2.715150 2.477622 2.770810 2.309988 1.943857 2.060060 2.084183 2.024978 1.967057 2.164307 2.553291 2.655864 2.520350 2.375498 2.512416 2.365697 2.404052 2.549973 2.703491 2.880838 2.722541 2.735546 2.783779 2.918426 2.877444 2.858258 3.038576 2.894629 3.124439 2.907058 2.823666 2.895025 2.940660 2.913036 2.772170 2.691693 2.990077 2.918919 2.934306 2.689453 2.928739 2.735235 2.706233 2.734898 2.823959 2.778296 2.817111 2.780041 2.637500 2.715991 2.751670 2.650524 2.786374 2.735697 2.835519 2.762633 2.755794 2.947330 2.870850 2.994471 2.958593 3.078340 3.146746 3.413658 3.017343 3.492813 3.098665 3.281868 5.239685 57.407446 57.405187 57.408627 57.412388 57.404052 57.406786 57.406516 57.403997 57.403624 57.400377 57.382841 57.393870 57.394594 57.395781 57.394965 57.398800 57.398582 57.401879 57.381840 57.388917 80.073427 80.072381 105.841636 9.549624190400D+02 PT7453.300S 2017-09-11T20:39:05.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O N N C 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 H -0.208572 -0.103821 -0.509511 -0.050674 -0.111331 -0.540202 0.114878 -0.434107 0.368677 0.420396 -0.359860 -0.479668 -0.335352 -0.409482 -0.425835 -0.375031 -0.686743 -0.266552 -0.253682 -0.276528 -0.269280 -0.246773 -0.253574 0.238648 0.246114 0.247380 0.247017 0.211703 0.251710 0.211105 0.190008 0.239715 0.274327 0.268642 0.241483 0.246143 0.217387 0.244588 0.224716 0.249711 0.260372 0.231485 0.231735 0.226428 0.230504 0.229666 0.232042 0.00000 -9.93450 -9.93137 -9.92456 -9.91715 -9.91602 -9.91044 -9.90348 -9.90280 -9.90243 -9.90116 -9.90040 -9.90003 -9.89890 -9.89872 -9.89626 -9.89416 -9.89326 -9.89002 -0.94316 -0.86540 -0.80014 -0.78535 -0.76707 -0.74520 -0.69909 -0.69059 -0.67192 -0.66771 -0.66443 -0.63927 -0.63233 -0.58373 -0.57032 -0.54464 -0.54109 -0.53371 -0.52771 -0.50344 -0.48175 -0.46982 -0.45590 -0.44776 -0.43437 -0.43034 -0.41947 -0.40801 -0.40520 -0.39755 -0.39649 -0.39167 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 46 H 1S 2S 47 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|46 H 1S|2S|47 H 1S|2S 1.13250 0.85918 0.97128 0.86113 1.20003 1.10308 1.07983 0.39352 0.39734 0.24978 1.15921 0.83103 0.82149 0.69488 1.01382 1.11589 0.94964 0.15395 0.32189 0.06442 1.15929 0.83122 0.83049 0.76619 1.03610 1.13606 0.90789 0.27910 0.44763 0.17362 1.17430 0.81362 0.70892 0.70332 0.87979 0.86336 0.85492 0.02448 -0.03074 0.05196 1.17432 0.81391 0.71727 0.62988 0.85492 0.88945 0.87095 0.03627 0.12409 0.02621 1.17431 0.81416 0.72840 0.67872 0.91822 0.95323 0.76595 0.13907 0.25426 0.05273 1.17455 0.81386 0.78343 0.27444 0.81658 0.76497 0.89408 0.11654 0.15316 0.08449 1.17427 0.81413 0.72318 0.64262 0.91986 0.89468 0.85437 0.18362 0.11702 0.09001 1.17439 0.81381 0.74857 0.46306 0.88416 0.82727 0.87054 -0.12813 0.05563 -0.07066 1.17441 0.81380 0.74990 0.44592 0.87553 0.86788 0.82848 -0.08468 -0.12812 0.05091 1.17429 0.81429 0.73345 0.62482 0.87125 0.90290 0.86778 0.07278 0.14778 0.13917 1.17435 0.81427 0.72832 0.63278 0.93287 0.88911 0.79485 0.23792 0.16271 0.04864 1.17438 0.81397 0.75462 0.55549 0.92487 0.82018 0.86838 -0.00361 0.22502 0.19124 1.17437 0.81396 0.75244 0.55214 0.89389 0.90550 0.81802 0.21863 0.05063 0.21198 1.17437 0.81399 0.74912 0.56137 0.92234 0.82526 0.87135 0.05070 0.22957 0.22889 1.17436 0.81394 0.75057 0.56634 0.87404 0.91111 0.83496 0.18073 0.04395 0.21417 1.17425 0.81439 0.72640 0.68273 0.87757 0.90882 0.92103 0.14730 0.20337 0.21541 1.17441 0.81411 0.75354 0.54074 0.92421 0.81588 0.86672 0.03991 0.18011 0.14987 1.17441 0.81411 0.75415 0.53777 0.87483 0.90677 0.82460 0.08751 0.06669 0.20607 1.17440 0.81410 0.75196 0.53675 0.91612 0.82169 0.86901 0.03443 0.20278 0.13703 1.17441 0.81409 0.75314 0.53982 0.88311 0.90250 0.82113 0.16707 0.03636 0.16112 1.17442 0.81415 0.75451 0.54166 0.93572 0.81155 0.85576 0.13839 0.15075 0.06732 1.17442 0.81415 0.75437 0.54451 0.86721 0.91921 0.81740 0.06201 0.14994 0.14656 0.51631 0.24951 0.51560 0.24872 0.51372 0.25303 0.51021 0.24222 0.51446 0.27878 0.50788 0.23540 0.51437 0.27434 0.51434 0.30880 0.51867 0.26168 0.51169 0.21562 0.51582 0.22380 0.52041 0.24874 0.51788 0.24632 0.51161 0.26958 0.50975 0.26006 0.50877 0.26724 0.50239 0.23530 0.50337 0.22216 0.51630 0.25862 0.51637 0.25883 0.51683 0.26250 0.51652 0.25990 0.51622 0.25820 0.51601 0.25659 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 46 47 O N N C 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 H -0.247672 -0.126221 -0.567593 -0.043936 -0.137252 -0.479040 0.123901 -0.413766 0.361354 0.405968 -0.348509 -0.415814 -0.324537 -0.391562 -0.426968 -0.364187 -0.671280 -0.259487 -0.246914 -0.258275 -0.252758 -0.244242 -0.249771 0.234179 0.235682 0.233260 0.247568 0.206762 0.256716 0.211290 0.176855 0.219644 0.272690 0.260376 0.230853 0.235798 0.218813 0.230186 0.223991 0.262315 0.274475 0.225075 0.224805 0.220668 0.223581 0.225589 0.227394 0.00000 8.17800524e-01 7.90240110e-01 1.26950567e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0786 2.0086 3.2268 4.3321 -124.7733 -127.3836 -137.9691 5.6168 -9.6352 6.3120 5.2687 2.6584 -7.9271 5.6168 -9.6352 6.3120 -45.9743 -36.2910 50.5620 19.6714 9.1845 -32.7390 -8.5820 27.8399 17.0171 -1.9141 -3757.5210 -2475.3305 -2632.9337 -24.6392 42.7402 -38.0060 -33.0734 12.0318 183.4641 -1062.3162 -1103.6925 -836.5974 65.3026 -4.8844 98.6702 0 -959.9689144 6.721E-9 4.768E-5 3.9171477,1.9764699,-5.8936177,4.1759703,-7.1635037,4.6928016 C01 [X(C20H24N2O1)] 0.8178005 0.7902401 1.2695057 @ -0.000082798 -0.000023917 -0.000121631 -0.000018996 -0.000093139 0.000054244 0.000005382 -0.000006695 0.000059900 -0.000152803 -0.000047082 -0.000136394 0.000075773 0.000027381 0.000048938 -0.000084203 0.000045964 -0.000013073 0.000194874 0.000077397 0.000204087 -0.000031236 0.000023771 -0.000007902 0.000042545 0.000045275 0.000061501 0.000151021 0.000000703 -0.000048396 -0.000000644 0.000102511 -0.000086249 -0.000016471 0.000041770 -0.000071870 -0.000086158 -0.000021791 -0.000048593 -0.000043272 -0.000086427 0.000050743 0.000019448 -0.000022780 -0.000024650 -0.000048540 0.000041853 -0.000003685 0.000038755 -0.000016995 0.000028054 0.000059310 -0.000008125 -0.000009006 -0.000051601 0.000068385 -0.000003294 -0.000021824 -0.000014170 -0.000021318 -0.000022656 -0.000043503 0.000034026 0.000004596 0.000025260 0.000026979 0.000048404 0.000015724 -0.000051825 0.000021883 -0.000010156 0.000001626 0.000000413 -0.000027581 -0.000001726 -0.000034568 -0.000014072 -0.000006717 -0.000001330 0.000012072 0.000009987 0.000027550 -0.000011567 0.000015407 0.000019547 -0.000009482 0.000028596 -0.000009866 -0.000028068 0.000034414 0.000034646 -0.000051153 0.000033589 -0.000012432 -0.000029492 0.000004869 0.000010142 0.000010574 0.000010626 0.000006265 0.000009927 -0.000016628 -0.000015826 -0.000008717 -0.000004821 0.000003188 0.000001454 0.000015668 -0.000027029 0.000011887 -0.000021650 0.000003413 0.000024911 0.000008060 -0.000008771 -0.000008743 0.000004967 0.000030693 -0.000001639 -0.000012568 -0.000048863 -0.000015768 0.000004113 0.000000572 0.000011588 0.000008356 0.000016469 -0.000002552 -0.000015452 0.000005478 -0.000009196 -0.000007341 -0.000013706 0.000004652 -0.000006251 0.000013687 -0.000001655 0.000000086 -0.000000462 0.000011404 -0.000007798 284.2267999999998 AuxInfo=1/0/N:17,11,22,23,18,20,19,21,13,15,14,16,8,12,6,9,10,5,7,4,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,19.3,23.1/rA:47O1NNCCCC3CC3C3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s1s2s4;s5;s4;s4;s2;s3s8;s9;s10;s9;s10;s11;s13;s14;s15;s16;s18s20;s19s21;s5;s6;s6;s8;s8;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s3;s3;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000164917 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.2267999999998 0 1 AuxInfo=1/0/N:17,11,22,23,18,20,19,21,13,15,14,16,8,12,6,9,10,5,7,4,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,19.3,23.1/rA:47O1NNCCCC3CC3C3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s1s2s4;s5;s4;s4;s2;s3s8;s9;s10;s9;s10;s11;s13;s14;s15;s16;s18s20;s19s21;s5;s6;s6;s8;s8;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s3;s3;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21371.inp" -scrdir="/scratch/" chk=000164917-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 000164917 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 16 14 14 12 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 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 2 0 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 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 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| 0.000371 0.000087 0.109739 0.025236 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.889745e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1951.9158441290 278 648 278 83 83 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 47 47 47 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 0 0 284.2267999999998 AuxInfo=1/0/N:17,11,22,23,18,20,19,21,13,15,14,16,8,12,6,9,10,5,7,4,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,19.3,23.1/rA:47O1NNCCCC3CC3C3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s1s2s4;s5;s4;s4;s2;s3s8;s9;s10;s9;s10;s11;s13;s14;s15;s16;s18s20;s19s21;s5;s6;s6;s8;s8;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s3;s3;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.347427 0.000000 7.488075 5.895212 0.000000 2.544706 2.398572 5.135662 0.000000 3.668377 2.370484 3.856435 1.580864 0.000000 3.600543 1.471619 4.495300 2.472032 1.553266 0.000000 1.263062 1.387379 6.253675 1.572713 2.443333 2.394191 0.000000 5.052866 3.748229 2.478024 2.662405 1.540556 2.584602 3.847994 0.000000 3.036346 3.620292 5.778320 1.540225 2.618435 3.806291 2.553123 3.484779 0.000000 3.260134 3.292536 5.312618 1.553682 2.583303 3.239787 2.541350 2.989630 2.546843 0.000000 2.906270 1.469269 7.065896 3.818969 3.781705 2.589343 2.507844 5.106162 4.935933 4.595025 0.000000 6.219119 4.537108 1.474310 4.016126 2.564890 3.155302 4.972623 1.544478 4.755446 4.502867 5.696810 0.000000 2.973521 4.391346 7.128761 2.550332 3.928070 4.913026 3.074743 4.813283 1.421825 3.112846 5.517610 6.151949 0.000000 4.447655 4.656419 5.334717 2.577017 3.449921 4.422794 3.840116 3.336722 2.930232 1.419426 6.000339 4.851739 3.346342 0.000000 4.283166 4.500235 5.412314 2.600674 2.976585 4.385099 3.696659 3.520090 1.417827 3.642865 5.823024 4.493285 2.435955 3.728301 0.000000 3.464111 3.332867 5.938699 2.597837 3.384889 3.415965 2.890146 3.792783 3.821713 1.419573 4.333254 5.159736 4.209452 2.434633 4.997923 0.000000 3.837746 2.519478 7.522237 4.683544 4.649869 3.273331 3.501090 5.720782 5.998676 5.016888 1.544722 6.299518 6.525136 6.415598 6.998040 4.316773 0.000000 4.172974 5.679918 7.992410 3.859106 5.078071 6.177404 4.395436 5.850184 2.463659 4.419844 6.754040 7.097015 1.410038 4.368589 2.815390 5.563526 7.847924 0.000000 5.490182 5.708486 5.966818 3.883187 4.661305 5.441327 4.976217 4.319201 4.316095 2.464364 6.950698 5.740140 4.538244 1.411549 5.097144 2.815861 7.104683 5.465055 0.000000 5.194723 5.771072 6.508609 3.897375 4.388352 5.771995 4.857233 4.844747 2.465896 4.810980 7.012855 5.721635 2.818319 4.668407 1.414937 6.185261 8.252008 2.438294 5.937331 0.000000 4.727165 4.691651 6.516366 3.898010 4.615436 4.661249 4.285465 4.683654 4.965768 2.465127 5.574518 6.006149 5.207491 2.815878 6.089632 1.412691 5.285261 6.460534 2.437757 7.193172 0.000000 5.156573 6.277353 7.730697 4.396609 5.273292 6.548679 5.147796 5.872214 2.857134 5.134701 7.425505 6.923014 2.451811 4.946396 2.451084 6.430345 8.633017 1.414971 6.106244 1.411702 7.361043 0.000000 5.615233 5.731495 6.531980 4.409676 5.149707 5.547911 5.164447 4.912256 5.174100 2.857403 6.778890 6.268647 5.353899 2.450898 6.139385 2.450972 6.629134 6.427870 1.413684 7.096501 1.412688 7.230635 0.000000 3.938373 2.760426 4.108454 2.173034 1.109000 2.144633 2.833518 2.171650 2.649216 3.487298 4.034533 2.739103 4.004840 4.245264 2.593048 4.400950 5.158385 4.958097 5.549777 3.912560 5.671850 4.930786 6.163262 0.000000 4.381095 2.127562 4.484110 3.410975 2.222318 1.106098 3.247638 3.062533 4.564159 4.312880 2.804178 3.093332 5.736888 5.429396 4.904048 4.505543 3.549101 6.912712 6.463748 6.244623 5.711262 7.139315 6.591617 2.371976 0.000000 4.155763 2.145217 4.395970 2.987123 2.213027 1.110221 3.010030 2.711019 4.465599 3.220455 3.032737 3.284051 5.508054 4.357132 5.136231 3.031779 3.178009 6.837025 5.130197 6.546154 4.066419 7.290576 5.016173 3.061063 1.793675 0.000000 5.259257 3.962234 2.700806 2.978336 2.191925 2.818490 4.088423 1.104939 4.028955 2.748229 5.256232 2.168234 5.207514 3.045981 4.325865 3.239543 5.582333 6.342095 3.731479 5.642848 3.894343 6.534790 4.113482 3.095865 3.453377 2.501877 0.000000 5.391892 4.500890 2.694202 2.859262 2.179840 3.531828 4.298183 1.109152 3.214753 3.104157 5.929661 2.172136 4.496177 3.012252 2.993274 4.180313 6.635080 5.349415 4.029935 4.167394 4.967435 5.222793 4.910819 2.566480 4.046693 3.738282 1.770568 0.000000 2.445337 2.071489 7.922044 4.074305 4.375167 3.448661 2.551572 5.810672 4.952593 4.896219 1.104463 6.529721 5.274303 6.281200 5.919915 4.689272 2.185342 6.420834 7.258441 6.968294 5.933257 7.193052 7.118729 4.528122 3.744144 3.976074 6.010507 6.510197 0.000000 3.763742 2.104625 7.064736 4.433997 4.066714 2.824347 3.277023 5.350723 5.458663 5.388765 1.108180 5.658640 6.174077 6.754352 6.129602 5.254165 2.188350 7.329543 7.773944 7.299387 6.512676 7.839639 7.677887 4.093488 2.589980 3.397075 5.634487 6.219387 1.791585 0.000000 6.295497 4.691938 2.185423 4.211603 2.745640 3.450334 5.097820 2.177926 4.689493 5.016242 5.811257 1.120757 6.110933 5.394089 4.174224 5.824557 6.639353 6.919967 6.441138 5.290840 6.809004 6.581288 7.086752 2.447652 3.188683 3.889377 3.087222 2.552778 6.563596 5.631270 0.000000 6.273203 4.291080 2.095616 4.353133 2.834418 2.831199 5.013431 2.180602 5.334468 4.824617 5.246246 1.107503 6.703213 5.400880 5.260253 5.211292 5.691557 7.760531 6.223921 6.557861 6.063216 7.707048 6.527646 3.098699 2.544281 2.801693 2.499138 3.088240 6.190695 5.117841 1.786531 0.000000 2.456801 4.251631 7.644030 2.722698 4.268250 4.982950 2.866041 5.230347 2.173670 2.963444 5.232322 6.642802 1.093660 3.381125 3.426063 3.750243 6.073723 2.174976 4.391587 3.911921 4.680730 3.442157 4.962195 4.536190 5.898019 5.454808 5.441516 5.063854 4.895034 6.034919 6.726800 7.068644 0.000000 4.804458 5.094326 5.246589 2.766973 3.557725 4.812266 4.204862 3.370852 2.577753 2.178277 6.506464 4.812774 3.042229 1.095263 3.036609 3.430117 7.121764 3.806727 2.171017 3.801622 3.910974 4.141767 3.438558 4.116745 5.722100 4.937424 3.377476 2.722216 6.744205 7.164153 5.185659 5.544456 3.403538 0.000000 4.819337 4.486966 4.497592 2.836631 2.592107 4.049205 3.996650 2.884429 2.188540 3.913853 5.828524 3.586296 3.438520 4.039241 1.094741 5.218151 6.983820 3.909803 5.379220 2.161403 6.315179 3.430250 6.390396 2.042800 4.398302 4.799789 3.849416 2.382483 6.103429 5.991474 3.152521 4.413358 4.344789 3.396176 0.000000 3.041440 2.673005 6.303555 2.810368 3.453360 3.022602 2.515374 4.149380 4.176573 2.184269 3.414811 5.360220 4.576354 3.433983 5.391017 1.095959 3.251872 5.977202 3.911567 6.626423 2.167578 6.881272 3.435881 4.407698 4.054588 2.636379 3.689834 4.738487 3.793410 4.388749 5.965905 5.217110 4.039935 4.345059 5.575562 0.000000 4.564204 2.812821 6.892702 4.855280 4.528470 3.039614 3.962003 5.360571 6.286566 5.083085 2.207796 5.769371 6.989631 6.418707 7.185174 4.344050 1.105416 8.346973 7.034220 8.517679 5.209711 9.039340 6.520835 5.118519 3.198514 2.669677 5.126127 6.364147 3.115107 2.568791 6.216455 5.037147 6.624838 7.149639 7.023236 3.364533 0.000000 3.567502 2.809892 7.819292 4.571117 4.846919 3.663744 3.412755 5.870776 5.883552 4.620513 2.192958 6.669120 6.236027 5.983034 7.034248 3.719207 1.104265 7.582584 6.532898 8.257911 4.548755 8.504391 5.932540 5.497405 4.209464 3.431832 5.599718 6.699464 2.517958 3.107275 7.104494 6.165226 5.634634 6.785510 7.147382 2.623836 1.793520 0.000000 4.573554 3.460633 8.486544 5.707538 5.666211 4.260729 4.419474 6.767359 6.950506 6.090042 2.184730 7.250266 7.405531 7.493559 7.934973 5.361760 1.105111 8.682294 8.167132 9.145087 6.266853 9.485346 7.638745 6.076654 4.364698 4.210065 6.656592 7.695370 2.535614 2.508819 7.531804 6.576543 6.918184 8.194282 7.930288 4.277756 1.786191 1.787537 0.000000 7.731382 6.389833 1.024921 5.260062 4.162150 5.080707 6.546775 2.723779 5.663833 5.389746 7.662552 2.110262 6.964377 5.165195 5.148051 6.185100 8.205308 7.692459 5.778651 6.096523 6.709997 7.321290 6.528999 4.351469 5.181627 5.060819 3.021308 2.503104 8.437227 7.721521 2.572694 2.987514 7.566105 4.902536 4.257733 6.689395 7.655736 8.428559 9.207095 0.000000 8.310455 6.564827 1.023972 6.041033 4.664249 5.122783 7.059762 3.402836 6.699425 6.278265 7.624467 2.119921 8.074513 6.350329 6.270084 6.831052 8.041786 8.922549 6.950466 7.330739 7.396211 8.602611 7.453890 4.814684 4.920938 5.008459 3.617934 3.685282 8.533231 7.503432 2.596067 2.403636 8.600625 6.268501 5.294126 7.118044 7.334114 8.431407 8.943143 1.700378 0.000000 4.609152 6.412382 9.033760 4.721084 6.050364 7.051628 5.071668 6.853617 3.451066 5.118777 7.370640 8.146462 2.170964 5.035674 3.911263 6.121832 8.403910 1.095917 5.969294 3.433980 6.909900 2.180640 6.852165 5.981306 7.824122 7.671860 7.268553 6.367128 6.912531 8.009896 8.000231 8.782063 2.498716 4.563015 5.005713 6.519068 8.990100 8.046143 9.182476 8.728194 9.978221 0.000000 6.436383 6.722428 6.324537 4.749221 5.473841 6.390999 5.948309 4.956877 4.939540 3.451651 8.003484 6.297925 5.090338 2.173186 5.527767 3.911861 8.194563 5.797778 1.096042 6.183947 3.433946 6.313165 2.179793 6.282077 7.374892 6.104458 4.419879 4.472310 8.298581 8.800574 6.975699 6.892705 5.052641 2.492037 5.813027 5.007568 8.104899 7.628641 9.260478 5.979722 7.295165 6.251310 0.000000 6.189721 6.556051 6.573520 4.775292 4.995594 6.409499 5.773912 5.270074 3.453049 5.709689 7.790499 5.908633 3.914500 5.489677 2.176550 7.102997 9.067659 3.435384 6.720067 1.096227 8.093928 2.178905 7.936711 4.387016 6.749023 7.203820 6.152095 4.522664 7.802075 7.962254 5.341648 6.812123 5.008106 4.550437 2.476762 7.553100 9.270603 9.154155 9.951591 6.075119 7.307824 4.345531 6.873418 0.000000 5.245185 5.133042 7.230546 4.770788 5.405633 5.178700 4.896265 5.517856 5.927650 3.452554 5.773884 6.728768 6.124627 3.911890 7.095160 2.174411 5.194307 7.398576 3.434048 8.223057 1.096086 8.363423 2.178811 6.474708 6.171571 4.455662 4.666764 5.921108 6.140099 6.733845 7.575583 6.636115 5.493114 5.006944 7.301235 2.486036 5.088577 4.359808 6.072600 7.519196 8.042527 7.786135 4.344561 9.138418 0.000000 6.130252 7.336243 8.615205 5.492509 6.338549 7.622895 6.204268 6.883971 3.953112 6.190836 8.441966 7.872432 3.445812 5.907466 3.445946 7.479549 9.676729 2.184870 6.984695 2.181321 8.357614 1.095979 8.149249 5.939501 8.176762 8.379989 7.562821 6.173774 8.154756 8.827667 7.471766 8.695002 4.348813 5.052284 4.333221 7.947149 10.110366 9.545437 10.501184 8.136322 9.461356 2.518307 7.080319 2.515726 9.361517 0.000000 6.623062 6.754820 7.250998 5.505340 6.202801 6.550222 6.225038 5.857396 6.235016 3.953162 7.734037 7.138210 6.344626 3.445086 7.168471 3.445394 7.448857 7.346944 2.183300 8.069669 2.182480 8.156725 1.095765 7.227279 7.571811 5.931726 4.986686 5.832548 8.077413 8.646521 8.012177 7.375095 5.916790 4.343757 7.413617 4.340035 7.298446 6.696174 8.416829 7.225212 8.132100 7.694643 2.516934 8.886631 2.515893 9.026959 0.000000 C20H24N2O 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 0 0 284.2267999999998 AuxInfo=1/0/N:17,11,22,23,18,20,19,21,13,15,14,16,8,12,6,9,10,5,7,4,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,19.3,23.1/rA:47O1NNCCCC3CC3C3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s1s2s4;s5;s4;s4;s2;s3s8;s9;s10;s9;s10;s11;s13;s14;s15;s16;s18s20;s19s21;s5;s6;s6;s8;s8;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s3;s3;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2595383 0.2163689 0.2056140 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= 17391 NPrTT= 88126 LenC2= 15696 LenP2D= 49615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.45D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 270 271 271 271 271 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -959.544405310406 -959.514217903621 0.030187406785 -959.798479700319 -0.284261796698 -959.695317710045 0.103161990274 -959.935317343673 -0.239999633628 -959.967996335115 -0.032678991442 -959.968718800713 -0.000722465598 -959.968898609576 -0.000179808863 -959.968927593640 -0.000028984064 -959.968933590197 -0.000005996557 -959.968923744508 0.000009845689 -959.968923961278 -0.000000216770 -959.968924097822 -0.000000136544 -959.968924372399 -0.000000274576 -959.968924422287 -0.000000049889 -959.968924423875 -0.000000001588 -959.968924424001 -0.000000000126 -959.968924424032 -0.000000000030 -959.968924424020 0.000000000011 -959.968924424 19 9.549624595835e+02 -6.136022254079e+03 2.269175025942e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115347. IVT= 254296 IEndB= 254296 NGot= 939524096 MDV= 187267430 LenX= 187267430 LenY= 187189705 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= 38781 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523344 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762874768. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 4.07D+02 5.77D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 1.17D+02 2.72D+00. 141 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 3.10D-01 3.94D-02. 141 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 1.01D-04 7.07D-04. 84 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 1.95D-08 1.87D-05. 4 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 2.70D-12 9.59D-08. 3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 1.65D-15 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 655 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.894 -4.341 199.080 7.630 -3.439 212.779 453.639 -10.818 359.200 15.176 -26.646 377.956 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6537.100S 2017-09-11T21:06:37.000+02:00 -18.72755 -14.02915 -13.97297 -9.98999 -9.93883 -9.93450 -9.93138 -9.92457 -9.91715 -9.91603 -9.91043 -9.90348 -9.90280 -9.90243 -9.90117 -9.90040 -9.90002 -9.89890 -9.89873 -9.89627 -9.89415 -9.89325 -9.89002 -0.94317 -0.86541 -0.80014 -0.78535 -0.76706 -0.74520 -0.69909 -0.69059 -0.67193 -0.66771 -0.66443 -0.63928 -0.63234 -0.58374 -0.57032 -0.54464 -0.54109 -0.53371 -0.52771 -0.50344 -0.48175 -0.46982 -0.45591 -0.44776 -0.43437 -0.43034 -0.41948 -0.40801 -0.40520 -0.39755 -0.39649 -0.39167 -0.38119 -0.37937 -0.37117 -0.36813 -0.36571 -0.36115 -0.35188 -0.34298 -0.33402 -0.32811 -0.32055 -0.31741 -0.31531 -0.31319 -0.30991 -0.30654 -0.29901 -0.29543 -0.29175 -0.28154 -0.27584 -0.22507 -0.22164 -0.21996 -0.21059 -0.20373 -0.19278 -0.17531 -0.03918 -0.03806 -0.03252 -0.02530 -0.01230 0.05939 0.06537 0.07048 0.07945 0.08765 0.09089 0.09847 0.10359 0.10683 0.11121 0.11502 0.12501 0.12790 0.13226 0.13475 0.13720 0.13793 0.14178 0.14455 0.14918 0.15068 0.15759 0.16235 0.16848 0.17576 0.17925 0.18432 0.18590 0.19487 0.19680 0.20509 0.20801 0.20851 0.21521 0.21813 0.22570 0.23392 0.24174 0.24396 0.24898 0.25534 0.25725 0.26344 0.27455 0.27659 0.28103 0.28261 0.29145 0.29648 0.29948 0.30080 0.30803 0.31616 0.32028 0.33326 0.33550 0.33938 0.34791 0.35414 0.35697 0.36164 0.36554 0.36583 0.37389 0.37728 0.38113 0.38660 0.39081 0.39570 0.39954 0.40614 0.41058 0.41638 0.42089 0.42682 0.43151 0.43752 0.44371 0.44892 0.45499 0.46395 0.47142 0.47612 0.48203 0.48664 0.50086 0.50398 0.50833 0.50914 0.52788 0.54091 0.54679 0.55275 0.57535 0.57940 0.58967 0.59901 0.60465 0.61876 0.63235 0.63478 0.64579 0.64801 0.65765 0.66649 0.67366 0.68305 0.69092 0.71274 0.71510 0.73595 0.74355 0.76906 0.78320 0.80457 0.80749 0.84979 0.87158 0.87852 0.89093 0.90475 0.91785 0.92012 0.92688 0.93812 0.94262 0.94866 0.95291 0.97695 0.98417 0.99340 1.00028 1.01227 1.01578 1.03070 1.04716 1.05427 1.05944 1.06576 1.08468 1.09554 1.10995 1.12120 1.12882 1.13401 1.14363 1.15371 1.16661 1.18673 1.19192 1.21227 1.23933 1.24021 1.25180 1.31318 1.31943 1.33559 1.35858 1.39279 1.43623 1.45109 1.48698 1.52511 1.53383 1.55224 1.56269 1.77893 22.31501 22.40620 22.49756 22.52920 22.53918 22.56795 22.56915 22.57637 22.59474 22.60107 22.62949 22.65288 22.67169 22.69428 22.69797 22.70306 22.73075 22.79020 22.79613 22.79969 31.47013 31.52658 41.59980 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 46 47 O N N C 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 H -0.247521 -0.126054 -0.567542 -0.044078 -0.136780 -0.479228 0.123402 -0.413938 0.361742 0.405694 -0.348526 -0.415910 -0.324650 -0.391576 -0.427148 -0.363829 -0.671170 -0.259507 -0.246880 -0.258178 -0.252801 -0.244257 -0.249691 0.234069 0.235707 0.233273 0.247609 0.206770 0.256728 0.211272 0.176872 0.219669 0.272725 0.260415 0.230843 0.235729 0.218788 0.230167 0.223975 0.262309 0.274474 0.225078 0.224790 0.220612 0.223593 0.225600 0.227361 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 23 O N N C C C C C C C C C C C C C C C C C C C C -0.247521 -0.126054 -0.030759 -0.044078 0.097289 -0.010248 0.123402 0.040441 0.361742 0.405694 0.119474 -0.019369 -0.051925 -0.131161 -0.196305 -0.128101 0.001760 -0.034430 -0.022090 -0.037567 -0.029208 -0.018657 -0.022330 0.00000 7.01413115e-01 1.33557699e+00 -7.93542059e-01 2.55894091e+02 -4.34083681e+00 1.99080040e+02 7.62986197e+00 -3.43929424e+00 2.12779473e+02 -8.4080 -0.0004 0.0007 0.0009 2.0798 9.1292 35.8627 40.4263 44.8640 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.8158 40.4204 44.8517 53.9925 58.6739 67.3511 74.2585 83.2320 98.5665 127.8665 146.6796 179.8240 202.1404 211.2905 230.5897 246.6222 250.5967 262.0455 277.8586 300.8463 316.4544 336.4097 356.6155 404.1082 405.1881 411.8010 457.7533 489.1023 525.7234 551.3652 568.9483 588.3746 616.6486 616.7473 642.0417 671.0673 698.2720 698.6836 702.5232 710.1344 755.1476 775.0088 787.7111 794.0690 837.3369 846.2165 858.1437 885.1006 905.9076 917.9477 927.4628 948.8296 963.6666 970.9189 981.9376 982.4641 990.3530 991.1697 992.6057 995.9719 1016.0720 1028.5723 1033.4333 1050.0993 1076.4177 1080.6696 1089.8170 1096.6485 1108.6492 1113.6643 1126.4363 1158.2429 1165.2163 1172.6112 1173.4079 1192.2274 1198.6551 1199.6227 1216.7182 1233.3923 1235.0711 1264.5111 1289.8534 1297.0014 1305.9755 1323.2420 1326.9503 1334.0281 1350.2185 1361.0245 1372.3043 1378.1254 1387.7347 1389.1253 1403.5956 1432.5734 1434.3455 1461.6413 1466.5400 1473.1199 1480.2501 1481.7239 1485.6461 1490.3332 1495.3196 1586.1471 1588.5896 1608.4882 1611.2951 1632.2312 1639.0202 2842.8705 2954.4557 2979.7536 2980.5226 2983.0347 2984.6439 3004.6009 3027.6300 3057.7984 3058.2282 3083.0821 3091.6939 3119.9873 3120.3279 3126.9231 3131.7031 3139.8015 3145.8572 3147.1166 3158.0277 3162.3860 3173.3901 3458.5885 3587.0820 3.8831 2.6588 4.0645 3.8496 4.0320 4.1314 4.3324 2.1265 3.6288 3.8885 3.5970 3.9049 1.5399 2.0575 1.2222 3.5237 4.0058 4.3066 3.1906 3.6979 3.0566 3.2073 6.0946 2.8589 2.9290 3.0445 2.8340 3.6611 3.1157 3.2131 2.0213 2.1121 6.3199 6.2090 5.4658 4.0383 5.2851 5.6909 1.7317 1.6048 2.0887 1.9651 1.2456 1.2372 3.1040 1.2762 1.2449 2.9724 1.9919 1.7292 1.6091 2.1972 2.2619 1.4041 1.9376 1.5216 4.7734 3.3177 1.6440 1.3565 2.8954 2.4587 2.2114 2.1885 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