Gaussian 09 GINC-KIMIK2072 CBGUSER 000001633 EM64L-G09RevD.01 11-Apr-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 314.2328999999998 0 1 AuxInfo=1/0/N:24,25,21,22,19,20,17,18,10,11,7,8,9,23,14,13,12,6,16,15,5,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,19.3,20.3,24.1,25.1/rA:46O1O1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s6;s4s7;s4s8;s6;s3;s9;s1s5s6;s5s12;s13;s13;s14s17;s14s18;s12;s16;s2s4;s21;s22s24;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s17;s18;s5;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21926.inp" -scrdir="/scratch/" chk=000001633.chk nprocshared=4 mem=3GB #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 000001633 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 16 16 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 16 17 17 18 18 19 20 21 21 22 22 23 24 24 25 15 23 7 8 13 10 11 23 15 16 39 9 12 15 26 10 27 28 11 29 30 14 31 32 33 34 35 36 16 21 17 18 19 20 22 19 37 20 38 40 41 24 42 25 43 44 25 45 46 1.2218 1.2258 1.4671 1.4671 1.3933 1.4563 1.4567 1.3842 1.3992 1.39 1.0131 1.5189 1.5021 1.5412 1.0971 1.5271 1.0968 1.0968 1.5271 1.0968 1.0969 1.5069 1.099 1.0983 1.0955 1.097 1.0955 1.0969 1.3933 1.3826 1.395 1.395 1.387 1.3872 1.3805 1.3949 1.0864 1.3949 1.0864 1.0856 1.0863 1.3986 1.0844 1.3958 1.0839 1.1027 1.407 1.087 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 10 10 11 15 15 16 9 9 9 12 12 15 3 3 3 10 10 27 3 3 3 11 11 29 6 6 6 14 14 31 4 4 4 7 7 33 4 4 4 8 8 35 6 6 16 3 3 17 9 9 19 1 1 5 5 5 12 13 13 19 13 13 20 14 14 17 14 14 18 12 12 24 16 16 25 2 2 4 21 21 25 22 22 24 3 3 3 4 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 8 13 13 11 23 23 16 39 39 12 15 26 15 26 26 10 27 28 27 28 28 11 29 30 29 30 30 14 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 16 21 21 17 18 18 19 20 20 5 6 6 12 22 22 19 37 37 20 38 38 17 40 40 18 41 41 24 42 42 25 43 43 4 44 44 25 45 45 24 46 46 118.4004 120.8006 120.7989 117.6142 121.1876 121.1969 111.2596 125.0497 123.6879 113.5462 110.9926 112.7768 102.2576 108.7336 107.8962 110.7526 110.9986 109.1958 107.8886 109.8081 108.1494 110.7659 111.0037 109.1875 107.8786 109.8036 108.1535 111.914 111.1138 110.8324 109.4876 108.2035 105.0235 112.0224 109.5971 106.7202 110.7203 110.2786 107.3177 112.0316 109.58 106.6869 110.7394 110.2783 107.3386 109.4823 130.107 120.4041 120.0005 119.9989 120.0006 119.4419 119.4341 121.124 127.1772 125.6473 107.1755 109.8085 127.5234 122.6674 119.998 121.8401 118.1473 119.9923 121.857 118.1437 119.4421 121.5268 118.9902 119.443 121.0953 119.4607 118.0872 121.389 120.5235 117.2197 121.8646 120.9157 127.2994 120.8616 111.8382 120.8833 119.6525 119.4641 120.7374 119.7562 119.5065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 13 13 13 7 7 7 13 13 13 7 7 8 8 11 11 11 23 23 23 10 10 10 23 23 23 10 10 11 11 16 16 39 39 15 15 39 39 12 12 12 15 15 15 26 26 26 9 9 15 15 26 26 9 9 12 12 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 6 6 31 31 32 32 6 6 21 21 6 6 16 16 3 3 18 18 3 3 17 17 9 9 20 20 9 9 19 19 5 5 12 12 13 13 37 37 13 13 38 38 12 12 42 42 16 16 43 43 21 21 45 45 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 23 23 23 23 15 15 15 15 16 16 16 16 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 21 21 21 21 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 19 19 19 19 20 20 20 20 24 24 24 24 25 25 25 25 25 25 25 25 10 27 28 10 27 28 11 29 30 11 29 30 17 18 17 18 7 33 34 7 33 34 8 35 36 8 35 36 2 44 2 44 1 6 1 6 12 22 12 22 14 31 32 14 31 32 14 31 32 16 21 16 21 16 21 1 5 1 5 1 5 4 33 34 4 33 34 4 33 34 4 35 36 4 35 36 4 35 36 19 20 19 20 19 20 5 22 5 22 24 42 24 42 19 37 19 37 20 38 20 38 17 40 17 40 18 41 18 41 25 43 25 43 14 40 14 40 14 41 14 41 25 45 25 45 24 46 24 46 22 46 22 46 -26.549 -146.3697 94.4912 153.5199 33.6991 -85.4399 -26.441 -146.2613 94.5967 153.4902 33.6699 -85.4721 29.9988 -150.0177 -149.9307 30.0528 -27.0858 -150.3928 93.7028 153.3322 30.0252 -85.8792 -27.0645 -150.3901 93.7076 152.5175 29.1919 -86.7104 0.0044 -179.6592 -179.5626 0.7738 179.1625 -0.8573 -0.2424 179.7378 0.0721 -179.6251 179.4866 -0.2106 -164.7683 72.4935 -43.8811 80.6956 -42.0425 -158.4172 -40.5088 -163.2469 80.3784 -120.8521 60.1004 -1.2102 179.7423 112.727 -66.3205 -57.3773 122.6421 -178.7926 1.2268 66.6547 -113.3259 54.8692 177.541 -63.8356 176.5361 -60.7921 57.8312 -65.808 56.8638 175.4871 54.8052 177.4752 -63.8636 176.48 -60.8499 57.8112 -65.8674 56.8027 175.4638 -89.9483 89.999 33.7093 -146.3435 147.6522 -32.4006 0.7762 -179.5091 179.9315 -0.3538 179.3153 -0.4898 0.3564 -179.4486 179.9869 1.4042 0.0034 -178.5793 -179.9876 0.9984 -0.0041 -179.0181 179.9472 -2.4043 0.0008 177.6493 -179.9479 -0.3158 -0.0016 179.6306 179.8001 -0.1712 0.1386 -179.8328 -0.0017 -177.7102 178.6327 0.9243 0.0032 -179.635 179.0534 -0.5848 -0.1683 179.9471 179.6385 -0.2461 0.0551 179.9891 -179.9733 -0.0393 -0.0383 -179.9724 179.8465 -0.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 18528 NPrTT= 94983 LenC2= 14275 LenP2D= 44586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.52D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00224 0.00376 0.00617 0.00642 0.00747 0.00805 0.00882 0.01278 0.01508 0.01663 0.01743 0.01791 0.01885 0.02046 0.02056 0.02072 0.02087 0.02106 0.02129 0.02140 0.02189 0.02211 0.02230 0.02238 0.02252 0.02258 0.02374 0.02470 0.02936 0.03057 0.03829 0.04369 0.04428 0.04732 0.05207 0.05400 0.05574 0.05696 0.05773 0.06032 0.06142 0.06610 0.07861 0.08590 0.09025 0.09174 0.09193 0.09344 0.09558 0.09866 0.10859 0.12656 0.13255 0.14274 0.15452 0.15840 0.15983 0.15998 0.16000 0.16008 0.16011 0.16060 0.16077 0.16153 0.19655 0.20140 0.21473 0.21685 0.21916 0.21997 0.22024 0.22227 0.22648 0.23159 0.23472 0.23938 0.24571 0.24734 0.24813 0.25034 0.26707 0.27615 0.28078 0.29172 0.30019 0.31150 0.33141 0.33409 0.33751 0.33800 0.33855 0.33976 0.33982 0.34016 0.34027 0.34129 0.34149 0.34204 0.34242 0.34804 0.35079 0.35177 0.35190 0.35215 0.35252 0.35442 0.35504 0.35597 0.36594 0.36829 0.38270 0.38498 0.40117 0.42790 0.43046 0.43486 0.43914 0.44683 0.45470 0.45541 0.46142 0.46497 0.47018 0.47354 0.47727 0.47883 0.48128 0.48555 0.52211 0.86524 0.93860 RFO step: Lambda=-3.02573813D-08. 1 2 0.00044151 0.00000019 0.00000055 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 2.38103 2.38966 2.78978 2.78664 2.65786 2.80028 2.79131 2.60804 2.65200 2.67841 1.92792 2.96723 2.87861 2.93880 2.09489 2.90885 2.08792 2.10197 2.91068 2.09230 2.10297 2.88179 2.09335 2.08889 2.08710 2.09371 2.08825 2.09627 2.68728 2.65112 2.70185 2.69868 2.68346 2.67679 2.65717 2.65958 2.06860 2.66472 2.06824 2.07260 2.07502 2.68456 2.07140 2.67988 2.06970 2.10799 2.67340 2.06936 2.07047 2.05177 2.12296 2.10843 2.04918 2.09611 2.13785 1.96158 2.13183 2.18909 2.01022 1.98487 1.87853 1.79326 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2.08825 2.09629 2.68728 2.65113 2.70190 2.69870 2.68350 2.67682 2.65719 2.65957 2.06860 2.66471 2.06825 2.07260 2.07504 2.68457 2.07141 2.67989 2.06970 2.10798 2.67340 2.06936 2.07048 2.05174 2.12308 2.10833 2.04924 2.09613 2.13775 1.96160 2.13179 2.18911 2.01027 1.98503 1.87846 1.79324 1.92005 1.87197 1.94062 1.90475 1.95246 1.87597 1.91665 1.87041 1.92546 1.90747 1.95419 1.88712 1.91368 1.87404 2.01063 1.88870 1.87503 1.92844 1.89926 1.85487 1.93190 1.89195 1.91510 1.93417 1.91847 1.87108 1.92752 1.90755 1.93253 1.91412 1.90017 1.88133 1.90809 2.28818 2.08687 2.12023 2.11353 2.04943 2.13049 2.10352 2.04905 2.17475 2.24190 1.86649 1.89462 2.25366 2.13489 2.11480 2.10043 2.06742 2.10583 2.10324 2.07368 2.11911 2.07862 2.08538 2.12814 2.08405 2.07094 2.07949 2.10646 2.09722 2.04999 2.12540 2.10780 2.17426 2.14626 1.96266 2.10225 2.09156 2.08937 2.11287 2.08187 2.08844 -0.54860 -2.61503 1.60140 2.60183 0.53540 -1.53136 -0.42566 -2.49833 1.71077 2.70718 0.63451 -1.43958 0.23345 -2.91046 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3.13985 -0.00116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.001833 0.000441 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.123568e-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 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 16 17 17 18 18 19 20 21 21 22 22 23 24 24 25 15 23 7 8 13 10 11 23 15 16 39 9 12 15 26 10 27 28 11 29 30 14 31 32 33 34 35 36 16 21 17 18 19 20 22 19 37 20 38 40 41 24 42 25 43 44 25 45 46 1.26 1.2646 1.4763 1.4746 1.4065 1.4818 1.4771 1.3801 1.4034 1.4174 1.0202 1.5702 1.5233 1.5551 1.1086 1.5393 1.1049 1.1123 1.5403 1.1072 1.1128 1.525 1.1078 1.1054 1.1044 1.1079 1.1051 1.1093 1.422 1.4029 1.4298 1.4281 1.42 1.4165 1.4061 1.4074 1.0947 1.4101 1.0945 1.0968 1.0981 1.4206 1.0961 1.4181 1.0952 1.1155 1.4147 1.0951 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 10 10 11 15 15 16 9 9 9 12 12 15 3 3 3 10 10 27 3 3 3 11 11 29 6 6 6 14 14 31 4 4 4 7 7 33 4 4 4 8 8 35 6 6 16 3 3 17 9 9 19 1 1 5 5 5 12 13 13 19 13 13 20 14 14 17 14 14 18 12 12 24 16 16 25 2 2 4 21 21 25 22 22 24 3 3 3 4 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 8 13 13 11 23 23 16 39 39 12 15 26 15 26 26 10 27 28 27 28 28 11 29 30 29 30 30 14 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 16 21 21 17 18 18 19 20 20 5 6 6 12 22 22 19 37 37 20 38 38 17 40 40 18 41 41 24 42 42 25 43 43 4 44 44 25 45 45 24 46 46 117.5576 121.6367 120.8042 117.4093 120.0984 122.49 112.3903 122.1448 125.4256 115.1768 113.7247 107.6319 102.7461 110.0168 107.2577 111.1935 109.1386 111.8619 107.4785 109.819 107.1672 110.3171 109.292 111.9709 108.1172 109.6496 107.3744 115.1975 108.2184 107.4341 110.4862 108.8246 106.2731 110.6947 108.4008 109.7254 110.8132 109.9246 107.2034 110.4398 109.2931 110.7233 109.6715 108.871 107.7957 109.3241 131.1034 119.5696 121.4748 121.0991 117.426 122.0605 120.5274 117.4049 124.6089 128.4454 106.9427 108.5556 129.1247 122.3195 121.1669 120.3474 118.4553 120.6551 120.5085 118.8114 121.4155 119.0975 119.4827 121.9302 119.4092 118.6577 119.1457 120.6906 120.1631 117.4565 121.7765 120.767 124.5763 122.9698 112.4537 120.45 119.8379 119.712 121.0586 119.2822 119.6592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 13 13 13 7 7 7 13 13 13 7 7 8 8 11 11 11 23 23 23 10 10 10 23 23 23 10 10 11 11 16 16 39 39 15 15 39 39 12 12 12 15 15 15 26 26 26 9 9 15 15 26 26 9 9 12 12 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 6 6 31 31 32 32 6 6 21 21 6 6 16 16 3 3 18 18 3 3 17 17 9 9 20 20 9 9 19 19 5 5 12 12 13 13 37 37 13 13 38 38 12 12 42 42 16 16 43 43 21 21 45 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 23 23 23 23 15 15 15 15 16 16 16 16 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 21 21 21 21 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 19 19 19 19 20 20 20 20 24 24 24 24 25 25 25 25 25 25 25 10 27 28 10 27 28 11 29 30 11 29 30 17 18 17 18 7 33 34 7 33 34 8 35 36 8 35 36 2 44 2 44 1 6 1 6 12 22 12 22 14 31 32 14 31 32 14 31 32 16 21 16 21 16 21 1 5 1 5 1 5 4 33 34 4 33 34 4 33 34 4 35 36 4 35 36 4 35 36 19 20 19 20 19 20 5 22 5 22 24 42 24 42 19 37 19 37 20 38 20 38 17 40 17 40 18 41 18 41 25 43 25 43 14 40 14 40 14 41 14 41 25 45 25 45 24 46 24 46 22 46 22 -31.3667 -149.7615 91.8218 149.067 30.6723 -87.7444 -24.4545 -143.2001 97.9592 155.1156 36.3699 -82.4707 13.413 -166.7286 -166.1393 13.7191 -21.7519 -143.4854 99.7445 157.7179 35.9845 -80.7857 -33.8874 -154.6234 86.7795 146.6563 25.9204 -92.6767 -0.5215 179.3376 178.9205 -1.2203 177.6486 -1.7781 -0.1886 -179.6153 0.7383 -179.0732 178.4909 -1.3205 -147.3952 88.4063 -25.9601 94.3832 -29.8153 -144.1817 -24.2833 -148.4818 97.1518 -125.8313 54.8041 -1.6273 179.0081 112.3345 -67.0301 -52.2252 127.1723 -177.3835 2.014 66.6554 -113.947 55.7681 176.0723 -65.6108 175.1583 -64.5375 53.7794 -68.5836 51.7206 170.0375 58.3074 178.8172 -63.4599 177.7676 -61.7225 56.0004 -65.4603 55.0496 172.7725 -56.6436 124.3646 66.3559 -112.6359 -177.3226 3.6855 0.6672 -179.5059 -179.8832 -0.0563 179.3824 -0.363 0.0717 -179.6737 -179.9391 2.0992 0.1975 -177.7641 -179.7076 2.1312 0.1563 -178.0049 -178.9306 0.3091 0.0912 179.3309 179.3062 -1.3268 0.2686 179.6356 179.7943 -0.2135 0.0058 -180.002 -0.3264 -179.5632 177.6729 -1.5639 -0.3972 -179.7688 177.7948 -1.5769 -0.0392 -179.9525 179.7075 -0.2057 0.0279 179.9967 -179.9644 0.0044 -0.0115 -179.9802 179.9019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.2328999999998 AuxInfo=1/0/N:24,25,21,22,19,20,17,18,10,11,7,8,9,23,14,13,12,6,16,15,5,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,19.3,20.3,24.1,25.1/rA:46O1O1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s6;s4s7;s4s8;s6;s3;s9;s1s5s6;s5s12;s13;s13;s14s17;s14s18;s12;s16;s2s4;s21;s22s24;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s17;s18;s5;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.465912 0.000000 6.052264 5.101465 0.000000 8.668428 2.339922 2.880456 0.000000 2.348734 12.708607 8.096251 10.831918 0.000000 2.462299 11.270749 6.397616 9.229235 2.367822 0.000000 6.270125 4.308411 1.467127 2.474009 8.502386 7.119010 0.000000 7.349324 4.769406 1.467088 2.474419 9.262677 7.364690 2.520379 0.000000 3.050275 10.726102 5.674305 8.554761 3.476451 1.518926 6.547914 6.547950 0.000000 7.600009 2.893889 2.464202 1.456305 9.822282 8.394892 1.527115 2.780316 7.899317 0.000000 8.500064 3.638248 2.464353 1.456659 10.533830 8.752434 2.780041 1.527097 7.899268 2.491832 0.000000 3.559532 12.745742 7.844625 10.685461 2.277247 1.502067 8.613315 8.736387 2.527100 9.878403 10.153904 0.000000 4.894476 6.474559 1.393301 4.273757 6.815956 5.047914 2.487403 2.487348 4.281003 3.733443 3.733439 6.483156 0.000000 3.206921 9.226489 4.167360 7.047815 4.473012 2.507300 5.077516 5.077379 1.506946 6.415760 6.415468 3.841305 2.774058 0.000000 1.221796 11.336940 6.698390 9.437063 1.399182 1.541198 7.123896 7.875025 2.521848 8.446325 9.139455 2.369488 5.426641 3.210871 0.000000 3.482111 13.473658 8.684866 11.497149 1.389995 2.365028 9.281059 9.710855 3.487579 10.582057 11.070679 1.393270 7.343595 4.763156 2.302212 0.000000 3.921802 7.188682 2.414733 5.115740 5.970016 4.545828 2.913394 3.709382 3.781629 4.395867 4.718249 6.004728 1.394985 2.402327 4.605894 6.665372 0.000000 5.067462 7.342536 2.414706 5.116117 6.632932 4.546241 3.709722 2.913548 3.781729 4.718643 4.396019 5.857667 1.394976 2.402523 5.299164 6.909586 2.416184 0.000000 2.920376 8.568849 3.689059 6.479558 4.729064 3.321866 4.285129 4.861363 2.499850 5.747537 5.997523 4.729026 2.416049 1.386960 3.407801 5.361033 1.394857 2.789870 0.000000 4.338880 8.698290 3.688994 6.479828 5.542342 3.322373 4.861650 4.285119 2.499935 5.997955 5.747464 4.540812 2.415972 1.387175 4.298716 5.661727 2.789746 1.394856 2.415961 0.000000 4.903969 13.500426 8.549805 11.378851 3.581271 2.616041 9.473422 9.264979 3.253708 10.685109 10.730932 1.382625 7.196169 4.572783 3.737659 2.408881 6.906157 6.353829 5.673805 4.986834 0.000000 4.773471 14.850452 10.052113 12.871206 2.485014 3.689593 10.661448 11.050404 4.720974 11.959659 12.423926 2.433772 8.702993 6.076766 3.640304 1.380477 8.028514 8.217732 6.705371 6.930757 2.838309 0.000000 9.978233 1.225813 4.264682 1.384245 12.170563 10.598770 3.733876 3.731385 9.938983 2.474828 2.475252 12.056571 5.657982 8.432039 10.779644 12.859048 6.470448 6.468089 7.844880 7.842911 12.745297 14.234322 0.000000 5.893946 14.884614 9.939170 12.772526 4.122581 3.837930 10.837007 10.662029 4.535691 12.059224 12.126127 2.385057 8.580049 5.921706 4.677003 2.746421 8.232971 7.751714 6.958385 6.381748 1.398575 2.436291 14.139645 0.000000 5.840907 15.508889 10.613310 13.456536 3.701870 4.253277 11.371019 11.474382 5.135829 12.638585 12.902583 2.771789 9.246390 6.558182 4.639249 2.369938 8.723126 8.576495 7.399442 7.225989 2.440483 1.395779 14.827165 1.407046 0.000000 2.822116 10.821123 6.092639 8.841488 3.038624 1.097109 6.827308 7.001583 2.191135 7.976383 8.433152 2.125648 4.818712 2.666040 2.148982 3.039323 4.556862 4.194648 3.561608 3.084643 2.975065 4.293961 10.186978 4.232723 4.761729 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0.83801 0.92956 0.84057 -0.09346 -0.05755 0.06228 1.17429 0.81393 0.75287 0.35500 0.89778 0.89584 0.83755 -0.14603 -0.17680 0.06356 1.17452 0.81397 0.79161 0.25128 0.84437 0.91663 0.73692 0.09950 0.16044 0.15636 1.17429 0.81385 0.76603 0.28554 0.94609 0.85963 0.81767 -0.10838 0.01158 0.19681 1.17427 0.81402 0.74613 0.53555 0.93461 0.90271 0.82262 0.07342 0.19310 0.21559 1.17427 0.81404 0.74592 0.52225 0.92708 0.90254 0.83063 0.05574 0.17784 0.23508 1.17436 0.81392 0.75558 0.53671 0.92990 0.89078 0.81109 0.06664 0.13327 0.23612 1.17434 0.81397 0.74874 0.54703 0.92922 0.89556 0.81583 0.12455 0.18914 0.22158 1.17433 0.81402 0.75129 0.53248 0.93403 0.94085 0.76953 0.09835 0.15777 0.23617 1.17427 0.81409 0.74608 0.50911 0.91784 0.94000 0.80563 0.06611 0.14270 0.25290 1.17447 0.81434 0.79394 0.34121 0.86252 0.88986 0.79395 0.11940 0.13168 0.14347 1.17436 0.81415 0.75192 0.51580 0.91735 0.93217 0.77794 0.00704 0.12329 0.24986 1.17439 0.81413 0.75608 0.52202 0.94548 0.91136 0.76041 0.13102 -0.03596 0.23550 0.51084 0.19252 0.51521 0.23787 0.52065 0.26529 0.51573 0.24569 0.52028 0.26525 0.51625 0.24902 0.51796 0.25214 0.51130 0.22718 0.51737 0.24589 0.51658 0.25195 0.51834 0.24976 0.52172 0.23748 0.52221 0.24174 0.49196 0.19404 0.51911 0.23659 0.52233 0.24265 0.52083 0.23200 0.51936 0.23766 0.51991 0.32555 0.51985 0.24937 0.51978 0.24801 4.9363 -2.9937 1.3720 5.9340 -163.4208 -137.1544 -149.4152 23.4453 -13.6538 5.1715 -13.4240 12.8424 0.5816 23.4453 -13.6538 5.1715 660.3255 -1.9309 1.2002 40.3428 -111.7871 124.5675 2.9438 7.8681 -2.4708 -6.6337 -22570.8408 -1298.0867 -461.3567 1622.5108 -1116.8522 62.5055 12.4952 20.3611 -2.8699 -3087.0054 -3499.0170 -307.6350 155.9887 -25.6738 23.1871 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:24,25,21,22,19,20,17,18,10,11,7,8,9,23,14,13,12,6,16,15,5,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,19.3,20.3,24.1,25.1/rA:46O1O1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s6;s4s7;s4s8;s6;s3;s9;s1s5s6;s5s12;s13;s13;s14s17;s14s18;s12;s16;s2s4;s21;s22s24;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s17;s18;s5;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.434257 0.000000 6.919267 5.093047 0.000000 9.609213 2.341933 2.900374 0.000000 2.359160 13.329823 8.663095 11.459510 0.000000 2.538247 11.461197 6.659571 9.502094 2.379063 0.000000 7.198324 4.300278 1.476290 2.485446 9.144285 7.357393 0.000000 8.198669 4.759950 1.474628 2.478564 9.806767 7.674525 2.523545 0.000000 3.181997 10.834914 5.818742 8.716592 3.597099 1.570192 6.718343 6.688177 0.000000 8.605855 2.851085 2.488359 1.481842 10.483233 8.634994 1.539296 2.817087 8.047326 0.000000 9.304759 3.686369 2.474715 1.477099 11.080029 9.044409 2.758029 1.540263 8.059608 2.528419 0.000000 3.642022 12.799470 8.007814 10.841179 2.305189 1.523293 8.782160 8.916686 2.611701 10.003685 10.345794 0.000000 5.700604 6.466674 1.406479 4.305531 7.333634 5.290937 2.517114 2.505387 4.412307 3.757358 3.763371 6.636578 0.000000 3.653659 9.318273 4.294015 7.192020 4.748450 2.613411 5.223070 5.204430 1.524975 6.542483 6.561372 3.902794 2.887538 0.000000 1.259985 11.964215 7.289339 10.078774 1.403376 1.555145 7.755030 8.464329 2.617043 9.114718 9.706051 2.405040 5.974837 3.510852 0.000000 3.546596 13.809789 9.059570 11.892812 1.417352 2.403388 9.705641 10.070839 3.624654 10.980842 11.445876 1.422047 7.692146 4.956109 2.343861 0.000000 4.453064 7.212196 2.474326 5.211387 6.311126 4.537370 2.941836 3.814125 3.872570 4.388871 4.864823 6.008237 1.429756 2.465896 4.914221 6.875439 0.000000 5.927028 7.386267 2.468303 5.174225 7.175414 4.931974 3.818958 2.914805 3.863537 4.849712 4.393398 6.081245 1.428080 2.471369 5.919475 7.285845 2.442240 0.000000 3.244997 8.599584 3.760939 6.582705 4.962434 3.205126 4.344438 4.967664 2.577012 5.766007 6.143462 4.695371 2.471380 1.420028 3.574514 5.514258 1.407387 2.816616 0.000000 5.066750 8.746593 3.755108 6.553773 6.012689 3.734951 4.975278 4.319398 2.554696 6.122366 5.778844 4.784475 2.466031 1.416495 4.852484 6.011465 2.806160 1.410108 2.423755 0.000000 5.012789 13.254525 8.502795 11.284102 3.626935 2.664295 9.418352 9.234467 3.331595 10.538723 10.728972 1.402915 7.161554 4.534565 3.794951 2.441186 6.781945 6.370782 5.567081 5.059552 0.000000 4.859474 15.145647 10.402207 13.233637 2.549743 3.750402 11.080111 11.365919 4.879283 12.329602 12.770314 2.477390 9.031084 6.267373 3.710133 1.406113 8.263358 8.538751 6.904535 7.226782 2.866301 0.000000 10.934606 1.264553 4.277822 1.380114 12.802638 10.853539 3.750770 3.720576 10.089556 2.480274 2.505310 12.182779 5.681165 8.565564 11.423945 13.238815 6.569037 6.505259 7.948389 7.896947 12.600157 14.575105 0.000000 6.017993 14.643346 9.920147 12.690159 4.196791 3.910475 10.831834 10.628727 4.654312 11.939361 12.131170 2.434665 8.581371 5.932684 4.759909 2.796553 8.186664 7.765145 6.946353 6.446028 1.420607 2.466289 13.998693 0.000000 5.950365 15.518366 10.772553 13.584146 3.779948 4.322980 11.577780 11.599945 5.280956 12.753884 13.066959 2.820830 9.407769 6.661739 4.721477 2.413933 8.828601 8.728590 7.511050 7.391877 2.461001 1.418133 14.911148 1.414703 0.000000 2.895149 10.783383 6.185628 8.934662 3.055241 1.108569 6.806714 7.235698 2.179202 7.983161 8.610298 2.169193 4.890594 2.625201 2.161091 3.095273 4.179540 4.628134 3.027417 3.615447 3.053521 4.374962 10.253220 4.334237 4.856573 0.000000 6.529753 4.921746 2.114176 3.417420 8.479193 6.810776 1.104881 3.392742 6.388869 2.147515 3.829462 8.243477 2.647740 4.964798 7.113275 9.091703 2.631351 3.995984 3.941435 4.950943 8.953915 10.463102 4.586744 10.346835 11.019370 6.178081 0.000000 7.302863 4.530042 2.153976 2.812710 9.393977 7.757147 1.112313 3.078865 7.050370 2.183506 2.965519 9.231547 3.051208 5.595206 7.993738 10.068200 3.229623 4.392858 4.601721 5.473281 9.964346 11.464318 3.960777 11.377859 12.050545 7.321743 1.784235 0.000000 8.183753 5.710046 2.116423 3.419905 9.697598 7.541166 3.370910 1.107195 6.381976 3.877371 2.158450 8.724234 2.659994 4.978087 8.386178 9.901471 3.993615 2.663448 4.956343 3.968385 8.985247 11.166727 4.582579 10.358500 11.354187 7.243203 4.208363 3.732690 0.000000 8.628365 4.786236 2.154271 2.777697 10.070556 7.846790 3.126887 1.112843 6.952501 3.070965 2.182567 8.990338 3.002725 5.512571 8.772868 10.214699 4.363524 3.125871 5.425075 4.497924 9.174322 11.460593 3.842087 10.538280 11.587233 7.310465 3.824020 3.909235 1.788901 0.000000 3.028400 11.336365 6.287873 9.174945 3.536806 2.186370 7.139471 7.169449 1.107751 8.554968 8.448206 3.082835 4.906994 2.176030 2.645274 3.762721 4.248608 4.467865 2.938252 3.235511 3.927530 4.975729 10.554839 5.094357 5.523484 3.031756 6.858679 7.310053 6.779587 7.571184 0.000000 4.205254 11.270637 6.252644 9.112704 4.172908 2.174267 7.310363 6.923036 1.105391 8.555652 8.360368 2.626370 4.873375 2.152973 3.458368 3.827417 4.618751 4.017130 3.464673 2.607981 2.863379 4.884288 10.468758 4.151788 4.992783 2.740566 7.070924 7.713190 6.513809 7.080088 1.770664 0.000000 9.023663 2.551844 3.445879 2.109238 10.996905 9.295974 2.190290 3.878160 8.805470 1.104443 3.365848 10.698591 4.636799 7.327003 9.635015 11.591314 5.032172 5.833055 6.404834 7.048011 11.316693 12.951452 2.619601 12.710153 13.454347 8.624322 2.522841 2.480554 4.906179 4.165353 9.272284 9.396196 0.000000 8.691958 3.133132 2.792992 2.128767 10.410843 8.494202 2.181594 3.056459 8.016459 1.107944 3.114511 9.783669 3.900132 6.545526 9.084917 10.808922 4.599886 4.823740 5.883745 6.061123 10.225748 12.115891 2.933661 11.598575 12.461008 7.741505 2.440295 3.096692 4.158754 2.916958 8.650190 8.458941 1.780777 0.000000 10.250439 3.885922 3.427762 2.116973 11.938973 9.829991 3.840232 2.177035 8.779473 3.416154 1.105054 11.065806 4.623254 7.315083 10.584854 12.223203 5.829563 5.007378 7.045075 6.385525 11.343978 13.515753 2.633180 12.723929 13.727744 9.412061 4.890380 4.058970 2.498929 2.481853 9.180697 8.970516 4.204681 3.843320 0.000000 9.153542 4.198816 2.744126 2.138218 11.037969 9.117741 2.899984 2.169842 8.064888 3.027416 1.109298 10.469626 3.905703 6.594974 9.652295 11.496912 4.822803 4.643086 6.085319 5.942417 10.948623 12.843917 3.059662 12.356622 13.222729 8.786454 3.998356 2.687275 2.450804 3.090411 8.312129 8.434770 3.678517 3.851105 1.789127 0.000000 4.641121 6.875231 2.729386 5.062122 6.723990 5.223617 2.616003 4.176873 4.731577 4.094766 4.940178 6.733125 2.196355 3.442359 5.328782 7.456688 1.094656 3.444551 2.155718 3.899951 7.621704 8.859521 6.354794 9.003048 9.541303 4.837277 2.128481 2.684045 4.522812 4.813820 4.998595 5.577216 4.522702 4.446840 5.993086 4.795197 0.000000 6.988987 7.191265 2.723042 4.995401 8.116353 5.812463 4.175688 2.585701 4.716405 4.927742 4.092427 6.830295 2.196410 3.447806 6.909482 8.107903 3.445722 1.094466 3.910298 2.161895 6.934689 9.297546 6.236929 8.284646 9.354441 5.492594 4.537940 4.814565 2.187361 2.555770 5.340199 4.667180 5.992052 4.827668 4.489967 4.498269 4.369867 0.000000 2.667458 13.964830 9.385976 12.140512 1.020210 3.359519 9.765991 10.584702 4.501211 11.125904 11.799802 3.287398 8.089196 5.598531 2.129281 2.173948 6.971433 8.034640 5.658153 6.913916 4.552122 2.907669 13.473529 4.945613 4.284916 3.981159 9.065513 9.942029 10.495072 10.899891 4.295078 5.124306 11.569927 11.098380 12.693886 11.702165 7.265629 9.008913 0.000000 2.295331 9.258021 4.640538 7.348443 4.304768 3.025924 4.978444 5.935238 2.782991 6.424332 7.010013 4.540493 3.459019 2.175810 2.906994 5.095779 2.168646 3.913342 1.096772 3.420217 5.627035 6.500883 8.689302 6.927855 7.290739 2.958702 4.429673 5.111197 5.967768 6.430795 2.921870 3.839038 6.926189 6.580218 7.963033 6.874150 2.468899 5.007068 4.868819 0.000000 5.690854 9.494562 4.629070 7.297433 6.259401 3.967749 5.937423 4.942943 2.753666 6.983025 6.429682 4.704972 3.450574 2.177088 5.266834 6.019964 3.904119 2.163159 3.424094 1.098056 4.692106 7.101551 8.599835 6.000982 7.070555 3.963947 5.967676 6.466203 4.455456 4.984163 3.449608 2.340582 7.959179 6.853451 6.895103 6.647539 4.997980 2.464308 7.210162 4.334980 0.000000 5.489809 12.635417 7.939559 10.656009 4.482090 2.970934 8.953483 8.541434 3.263506 9.994458 10.063037 2.177034 6.645864 4.222643 4.364933 3.442032 6.475443 5.715175 5.390629 4.454126 1.096140 3.962404 11.947770 2.187351 3.453152 3.155476 8.569788 9.565782 8.270224 8.401192 4.035104 2.570578 10.834882 9.637501 10.608395 10.351088 7.400251 6.152708 5.459719 5.662093 3.944287 0.000000 5.233752 15.946373 11.237918 14.062835 2.882166 4.590874 11.838602 12.260742 5.745792 13.116273 13.630096 3.474737 9.873638 7.126466 4.227681 2.190588 9.008960 9.466675 7.642304 8.170336 3.961536 1.095236 15.404998 3.459771 2.190823 5.219147 11.182127 12.168969 12.077118 12.398894 5.716369 5.846958 13.684692 12.934288 14.410903 13.659017 9.521103 10.269159 2.848896 7.118313 8.101875 5.057632 0.000000 11.632933 2.092543 4.824315 2.079677 13.472157 11.463808 4.537119 3.981022 10.583612 3.442170 2.608579 12.766749 6.207740 9.069614 12.091845 13.864405 7.207373 6.884262 8.558507 8.290601 13.125481 15.190517 1.115501 14.519587 15.477974 10.922889 5.476390 4.659488 4.643849 4.109179 11.012835 10.889923 3.687305 3.892938 2.293700 3.085575 7.079722 6.487046 14.167080 9.354585 8.908638 12.427175 16.045828 0.000000 7.055732 15.108924 10.453447 13.162324 5.290613 4.830610 11.439421 11.044848 5.417143 12.476112 12.570580 3.427404 9.151260 6.613463 5.803179 3.891568 8.897685 8.219190 7.721594 6.933510 2.182957 3.452889 14.443973 1.095060 2.176287 5.168846 11.002917 12.038832 10.743309 10.871233 5.908474 4.753541 13.292934 12.081036 13.089603 12.854676 9.769298 8.615164 6.036296 7.809322 6.349867 2.516226 4.357539 14.922485 0.000000 6.954534 16.581344 11.851480 14.655106 4.703574 5.417019 12.665627 12.655044 6.352356 13.828079 14.131589 3.916422 10.489396 7.744096 5.748298 3.409852 9.923906 9.779757 8.605881 8.438498 3.450167 2.175196 15.976946 2.176200 1.095647 5.933817 12.102744 13.145401 12.394768 12.617735 6.554846 6.015688 14.530439 13.514391 14.773999 14.297045 10.634573 10.371745 5.066544 8.373534 8.064083 4.353103 2.514334 16.537883 2.499630 0.000000 0.7481554 0.0645416 0.0618121 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= 268 269 269 270 270 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 18528 NPrTT= 94983 LenC2= 14070 LenP2D= 43775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.07D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 268 268 268 268 268 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1087.55145729872 -1087.43108358558 0.120373713139 -1087.84558724369 -0.414503658109 -1087.89333339216 -0.047746148473 -1087.99403719121 -0.100703799045 -1088.00024330128 -0.006206110074 -1088.00145477203 -0.001211470747 -1088.00168761697 -0.000232844942 -1088.00171040202 -0.000022785055 -1088.00177573869 -0.000065336670 -1088.00178381309 -0.000008074399 -1088.00177971110 0.000004101987 -1088.00178522769 -0.000005516590 -1088.00178536509 -0.000000137392 -1088.00178537032 -0.000000005229 -1088.00178537048 -0.000000000160 -1088.00178537050 -0.000000000023 -1088.00178537050 -0.000000000006 -1088.00178537 18 1.084269260704e+03 -6.541682910783e+03 2.365861614125e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277938 IEndB= 277938 NGot= 402653184 MDV= 402477443 LenX= 402477443 LenY= 402391738 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.94210017e+00 -1.17780663e+00 5.39780084e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 7 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 -0.034163727 0.038830489 0.005698329 -0.020644289 0.042617406 -0.026403553 -0.007275037 -0.000378430 -0.000366154 -0.015091482 0.002698929 -0.004165491 -0.006020393 0.009748858 0.001798793 0.019957661 0.006364341 -0.003875106 -0.004239773 -0.006229396 0.005062626 -0.001029617 0.006558277 -0.005675329 -0.013253606 -0.011028277 0.009504134 0.001802148 0.002508276 -0.008039577 -0.002982092 0.000866134 0.008870701 -0.011790525 -0.007116828 -0.002836322 -0.022035422 0.001593625 -0.003526113 0.030456029 -0.002476365 0.009181927 0.020515035 -0.023177640 -0.009678285 0.005232943 0.006196112 0.001525520 0.009568895 0.016815477 0.008763256 0.007301236 -0.019268348 -0.007584886 -0.014841422 0.008544230 0.006837207 -0.009767790 -0.006230450 -0.005139794 -0.001789847 -0.006134293 -0.000492658 0.013210975 0.006450058 0.000676358 0.022401923 -0.034044619 0.022431706 0.013199200 -0.007754477 -0.001207066 0.007616951 -0.009629991 -0.001321901 -0.008450517 -0.002694939 -0.002237158 0.005640846 0.001884109 -0.001465473 -0.004112764 0.009109595 0.007496150 0.004993779 -0.002872512 0.002994671 -0.003451008 -0.008543766 -0.008689467 0.004624918 0.004094940 0.002168993 0.005243819 -0.004613582 -0.003547621 -0.003641420 0.004363638 0.000531648 0.006130370 0.003472081 -0.008629377 -0.001968948 -0.006192826 -0.001564641 0.005396243 -0.004342501 0.010405926 -0.005709190 0.003058289 0.001129001 -0.005891605 -0.002445825 -0.002692676 -0.001909089 0.006639085 0.001141008 0.004441981 0.003089715 0.000720902 0.004641453 -0.005227327 -0.001846968 -0.004489443 -0.006240319 -0.000602924 0.004488642 0.006492104 0.000693678 -0.001579030 -0.009894847 0.004774419 0.003238799 -0.004867520 -0.000697757 0.006024192 -0.000590690 -0.000120658 0.042617406 0.010703692 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1088.02812921261 -1088.02815580515 -0.000026592545 -1088.02815581897 -0.000000013821 -1088.02815591992 -0.000000100954 -1088.02815596866 -0.000000048735 -1088.02815597551 -0.000000006854 -1088.02815597594 -0.000000000423 -1088.02815597598 -0.000000000046 -1088.02815597600 -0.000000000015 -1088.02815598 9 1.082637744091e+03 -6.454625490816e+03 2.323163921762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277938 IEndB= 277938 NGot= 402653184 MDV= 402477443 LenX= 402477443 LenY= 402391738 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V -18.748987 -18.734605 -14.048425 -14.040145 -14.021745 -10.012239 -9.990819 -9.959795 -9.958066 -9.950362 -9.946670 -9.944743 -9.942919 -9.928549 -9.922082 -9.919459 -9.917202 -9.917183 -9.911621 -9.908248 -9.898388 -9.898020 -9.895372 -9.893112 -9.888295 -0.961877 -0.944882 -0.887100 -0.886552 -0.851558 -0.779933 -0.767023 -0.737438 -0.724827 -0.701575 -0.681944 -0.670935 -0.667026 -0.646299 -0.623003 -0.609799 -0.572367 -0.565133 -0.546186 -0.539775 -0.535800 -0.524591 -0.494987 -0.492183 -0.484632 -0.473726 -0.462208 -0.447066 -0.435464 -0.431872 -0.414513 -0.412606 -0.401749 -0.399044 -0.398096 -0.392515 -0.391353 -0.386984 -0.378008 -0.374741 -0.366301 -0.360969 -0.352813 -0.350268 -0.341138 -0.340432 -0.337860 -0.333649 -0.331266 -0.325699 -0.321075 -0.318096 -0.309374 -0.295866 -0.284599 -0.277551 -0.244218 -0.233173 -0.217114 -0.214830 -0.210652 -0.203331 -0.199617 -0.162329 -0.056859 -0.047453 -0.030571 -0.028397 -0.015655 -0.014274 0.054746 0.057329 0.072744 0.081997 0.085148 0.087585 0.091068 0.093859 0.097441 0.101182 0.106499 0.110025 0.110879 0.118540 0.120961 0.128493 0.128973 0.132557 0.138127 0.144607 0.148022 0.155884 0.159219 0.162368 0.163973 0.166304 0.168834 0.177603 0.182772 0.190279 0.197730 0.200747 0.204332 0.210391 0.215774 0.220839 0.225523 0.232280 0.237263 0.244010 0.250886 0.252070 0.258321 0.261934 0.272890 0.276011 0.281750 0.292536 0.296583 0.304119 0.304960 0.309757 0.312705 0.319103 0.323825 0.330738 0.331334 0.335152 0.340214 0.346727 0.349121 0.356251 0.356640 0.359770 0.363140 0.367459 0.371741 0.379220 0.385307 0.390130 0.397092 0.398828 0.402055 0.405029 0.410324 0.415026 0.417524 0.420031 0.425684 0.430667 0.439753 0.443695 0.448484 0.453737 0.458220 0.466436 0.473038 0.483708 0.489500 0.496790 0.506225 0.507366 0.510471 0.520538 0.529074 0.541886 0.547431 0.583119 0.590617 0.603404 0.607543 0.611266 0.613579 0.621831 0.637416 0.642470 0.648489 0.654230 0.670435 0.679761 0.682802 0.701773 0.723612 0.747223 0.762065 0.775162 0.782898 0.791250 0.797926 0.806769 0.809541 0.825203 0.829530 0.840772 0.854359 0.866691 0.871053 0.887200 0.898646 0.908204 0.924372 0.939362 0.946849 0.960007 0.962120 0.972503 0.981411 0.985338 0.992042 1.010518 1.018407 1.032683 1.055644 1.063435 1.067921 1.085190 1.108707 1.114394 1.116301 1.128076 1.139732 1.146297 1.161687 1.174167 1.189628 1.200420 1.242522 1.259176 1.261488 1.282899 1.319924 1.336228 1.368186 1.401468 1.429150 1.450182 1.475100 1.493906 1.514359 1.619812 1.647184 1.745238 22.283594 22.358094 22.397510 22.468496 22.479807 22.522222 22.552604 22.572739 22.577548 22.590085 22.594284 22.625601 22.634760 22.650938 22.662382 22.697174 22.703029 22.750641 22.776442 22.807426 31.459657 31.496751 31.564124 41.538236 41.562935 29.117141 29.118207 22.043932 22.046346 22.046894 15.957122 15.957909 15.954275 15.957929 15.958096 15.958080 15.957829 15.957086 15.955917 15.952982 15.955154 15.956547 15.954978 15.956264 15.956704 15.954687 15.955485 15.954640 15.954408 15.953821 2.439207 2.422292 1.862384 2.063304 2.048481 1.579820 1.504274 1.501032 1.474142 1.622139 1.683802 1.665624 1.577730 1.700326 1.469351 1.611164 1.602177 1.657817 1.440438 1.502940 1.592456 1.431171 1.362447 1.308676 1.183428 1.094625 1.284983 1.360469 1.240778 1.420862 1.363395 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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 1.13251 0.85918 0.97336 0.85350 1.20121 1.13817 1.04097 0.35718 0.32427 0.35572 1.13254 0.85920 0.97382 0.86354 1.24200 1.09277 1.03555 0.41283 0.33578 0.32402 1.15906 0.83122 0.80357 0.71064 0.94111 0.92334 1.23702 0.10723 0.04329 0.42217 1.15922 0.83112 0.82926 0.63687 0.97380 1.03487 1.06928 0.08055 0.19701 0.25562 1.15915 0.83107 0.82714 0.73617 0.97824 1.01304 1.12875 0.11385 0.21110 0.42234 1.17427 0.81396 0.72051 0.65650 0.89809 0.84762 0.89970 0.02676 0.06998 0.18597 1.17428 0.81424 0.72942 0.65356 0.88844 0.82793 0.92937 0.09422 0.10274 0.18328 1.17429 0.81425 0.73072 0.64274 0.85266 0.83744 0.95289 0.05397 0.10790 0.20427 1.17427 0.81409 0.72111 0.71414 0.86870 0.90332 0.89618 0.08167 0.21860 0.19263 1.17429 0.81424 0.73179 0.64414 0.85748 0.87959 0.90686 0.07927 0.14504 0.14468 1.17430 0.81423 0.73048 0.65673 0.88402 0.87940 0.87866 0.10449 0.14588 0.14828 1.17432 0.81390 0.74869 0.42281 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0.15334 0.23857 1.17443 0.81417 0.75605 0.53339 0.93761 0.88247 0.77821 0.11623 0.01060 0.20215 0.50370 0.22193 0.51268 0.25067 0.51329 0.26782 0.51245 0.25828 0.51261 0.26879 0.51016 0.25127 0.51517 0.25662 0.50733 0.23443 0.51154 0.24971 0.51228 0.25662 0.51228 0.25915 0.51817 0.25211 0.51904 0.25035 0.48811 0.19297 0.50843 0.19818 0.51755 0.26135 0.51535 0.24291 0.51380 0.24882 0.51194 0.32824 0.51555 0.25664 0.51552 0.25677 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 O O N 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 -0.236058 -0.272049 -0.178637 -0.067601 -0.420864 -0.293353 -0.397487 -0.371135 -0.584713 -0.377383 -0.416463 0.279968 0.430664 0.501693 0.086788 0.232734 -0.389890 -0.366736 -0.391300 -0.497432 -0.404688 -0.345413 -0.049520 -0.255238 -0.205309 0.274368 0.236652 0.218891 0.229272 0.218597 0.238565 0.228206 0.258231 0.238751 0.231105 0.228570 0.229719 0.230612 0.318926 0.293394 0.221097 0.241743 0.237376 0.159822 0.227812 0.227708 0.00000 1.72061131e+00 -1.28786776e+00 4.68898561e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3734 -3.2734 1.1918 5.5912 -155.5717 -138.9079 -154.9328 18.0432 -21.6330 0.9966 -5.7675 10.8962 -5.1287 18.0432 -21.6330 0.9966 679.4454 -20.3110 -7.5541 3.7250 -83.4082 180.7260 22.5522 -3.6210 -15.3343 7.9429 -22810.0224 -1441.8453 -662.5170 1176.9799 -1723.9495 -230.4880 -91.3299 -82.8079 -88.5113 -3162.5605 -3773.5584 -362.6668 206.0589 -66.6272 -83.7516 0 -1088.028156 4.765E-9 1.265E-5 -4.2880171,8.1010671,-3.81305,13.4146591,-16.0835784,0.7409162 C01 [X(C20H21N3O2)] 1.7206113 -1.2878678 0.4688986 @ -0.000008763 0.000020827 0.000015226 0.000002267 0.000005296 0.000004686 0.000028787 0.000044123 -0.000048586 0.000033009 -0.000037678 -0.000038806 0.000005770 -0.000009306 -0.000002020 0.000006438 -0.000014296 0.000031390 0.000020595 -0.000006087 0.000010316 -0.000017893 -0.000027617 0.000026974 -0.000022324 -0.000001305 -0.000003462 -0.000012418 0.000025509 -0.000010774 -0.000019861 0.000014475 0.000001286 -0.000006165 0.000013085 -0.000000176 -0.000020572 -0.000003840 0.000003473 0.000019217 0.000017373 0.000009742 0.000005491 -0.000027695 -0.000013528 -0.000000477 0.000005262 -0.000002596 0.000023212 -0.000002184 -0.000001005 0.000010499 -0.000011042 0.000000019 -0.000023152 -0.000000772 -0.000002514 -0.000011212 0.000000895 -0.000007693 -0.000001008 -0.000002721 0.000004214 0.000005531 -0.000003177 0.000001096 -0.000021245 0.000000010 0.000007777 -0.000002954 -0.000003017 0.000000893 0.000001404 -0.000003878 0.000006766 0.000006621 -0.000001134 -0.000012665 -0.000000710 -0.000011707 0.000014187 -0.000013035 0.000004475 -0.000002306 0.000004357 0.000008640 -0.000001306 0.000002091 0.000001334 0.000000049 0.000006090 0.000002767 -0.000007255 -0.000001485 -0.000005104 0.000000444 -0.000003883 -0.000001150 -0.000005919 0.000004383 -0.000002831 0.000006091 0.000003733 0.000005517 0.000000580 -0.000004944 0.000000337 0.000001833 -0.000005049 0.000000041 0.000003370 -0.000006626 0.000001965 0.000000322 -0.000003464 0.000003753 -0.000001070 0.000014728 0.000008624 -0.000005524 0.000000987 -0.000003367 0.000005085 0.000000955 -0.000004971 0.000004422 -0.000001300 -0.000001882 0.000002073 0.000002960 0.000006500 -0.000001758 -0.000000643 -0.000001834 0.000004399 0.000000057 -0.000002211 0.000002250 314.2328999999998 AuxInfo=1/0/N:24,25,21,22,19,20,17,18,10,11,7,8,9,23,14,13,12,6,16,15,5,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,19.3,20.3,24.1,25.1/rA:46O1O1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s6;s4s7;s4s8;s6;s3;s9;s1s5s6;s5s12;s13;s13;s14s17;s14s18;s12;s16;s2s4;s21;s22s24;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s17;s18;s5;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000001633 EM64L-G09RevD.01 11-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H21N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.2328999999998 0 1 AuxInfo=1/0/N:24,25,21,22,19,20,17,18,10,11,7,8,9,23,14,13,12,6,16,15,5,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,19.3,20.3,24.1,25.1/rA:46O1O1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s6;s4s7;s4s8;s6;s3;s9;s1s5s6;s5s12;s13;s13;s14s17;s14s18;s12;s16;s2s4;s21;s22s24;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s17;s18;s5;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23418.inp" -scrdir="/scratch/" chk=000001633-Freq.chk nprocshared=4 mem=3GB #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 000001633 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 16 16 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000188 0.000046 0.069495 0.025285 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.202136e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1960.7956399605 292 684 292 89 89 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 46 46 46 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 0 314.2328999999998 AuxInfo=1/0/N:24,25,21,22,19,20,17,18,10,11,7,8,9,23,14,13,12,6,16,15,5,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,19.3,20.3,24.1,25.1/rA:46O1O1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s6;s4s7;s4s8;s6;s3;s9;s1s5s6;s5s12;s13;s13;s14s17;s14s18;s12;s16;s2s4;s21;s22s24;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s17;s18;s5;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.434256 0.000000 6.919267 5.093047 0.000000 9.609212 2.341933 2.900375 0.000000 2.359161 13.329822 8.663095 11.459510 0.000000 2.538247 11.461197 6.659571 9.502095 2.379063 0.000000 7.198323 4.300278 1.476291 2.485447 9.144284 7.357393 0.000000 8.198669 4.759950 1.474628 2.478564 9.806766 7.674526 2.523545 0.000000 3.181997 10.834913 5.818741 8.716592 3.597099 1.570193 6.718343 6.688177 0.000000 8.605854 2.851085 2.488359 1.481842 10.483233 8.634994 1.539296 2.817086 8.047325 0.000000 9.304759 3.686369 2.474715 1.477099 11.080029 9.044410 2.758030 1.540264 8.059608 2.528419 0.000000 3.642021 12.799470 8.007813 10.841179 2.305188 1.523292 8.782159 8.916686 2.611701 10.003685 10.345795 0.000000 5.700603 6.466674 1.406479 4.305532 7.333634 5.290937 2.517114 2.505387 4.412306 3.757358 3.763371 6.636577 0.000000 3.653659 9.318273 4.294015 7.192020 4.748450 2.613412 5.223070 5.204430 1.524975 6.542482 6.561372 3.902794 2.887538 0.000000 1.259985 11.964215 7.289339 10.078775 1.403375 1.555146 7.755030 8.464329 2.617044 9.114718 9.706052 2.405040 5.974837 3.510853 0.000000 3.546596 13.809788 9.059569 11.892813 1.417352 2.403388 9.705641 10.070839 3.624655 10.980842 11.445877 1.422047 7.692146 4.956109 2.343861 0.000000 4.453063 7.212196 2.474326 5.211388 6.311125 4.537370 2.941836 3.814125 3.872570 4.388871 4.864824 6.008236 1.429757 2.465896 4.914221 6.875439 0.000000 5.927027 7.386267 2.468303 5.174225 7.175414 4.931974 3.818958 2.914805 3.863536 4.849712 4.393399 6.081245 1.428080 2.471369 5.919475 7.285845 2.442241 0.000000 3.244996 8.599584 3.760939 6.582706 4.962434 3.205126 4.344438 4.967664 2.577012 5.766006 6.143462 4.695371 2.471379 1.420028 3.574514 5.514257 1.407386 2.816616 0.000000 5.066750 8.746592 3.755107 6.553773 6.012689 3.734952 4.975278 4.319397 2.554696 6.122365 5.778844 4.784475 2.466030 1.416495 4.852485 6.011466 2.806160 1.410107 2.423755 0.000000 5.012789 13.254525 8.502795 11.284102 3.626935 2.664295 9.418352 9.234466 3.331595 10.538723 10.728973 1.402915 7.161554 4.534565 3.794951 2.441187 6.781945 6.370782 5.567081 5.059552 0.000000 4.859474 15.145646 10.402206 13.233637 2.549743 3.750401 11.080111 11.365919 4.879284 12.329602 12.770314 2.477389 9.031083 6.267373 3.710133 1.406113 8.263357 8.538750 6.904535 7.226782 2.866301 0.000000 10.934605 1.264553 4.277822 1.380113 12.802637 10.853539 3.750771 3.720576 10.089555 2.480274 2.505309 12.182778 5.681166 8.565564 11.423946 13.238815 6.569038 6.505259 7.948389 7.896946 12.600157 14.575104 0.000000 6.017993 14.643346 9.920147 12.690159 4.196791 3.910475 10.831834 10.628726 4.654313 11.939361 12.131170 2.434666 8.581370 5.932683 4.759909 2.796553 8.186664 7.765144 6.946353 6.446028 1.420607 2.466289 13.998692 0.000000 5.950366 15.518366 10.772553 13.584146 3.779948 4.322980 11.577780 11.599945 5.280956 12.753884 13.066959 2.820830 9.407768 6.661738 4.721477 2.413933 8.828601 8.728589 7.511050 7.391878 2.461001 1.418133 14.911148 1.414704 0.000000 2.895149 10.783383 6.185628 8.934663 3.055241 1.108569 6.806714 7.235699 2.179203 7.983161 8.610299 2.169193 4.890594 2.625202 2.161091 3.095273 4.179541 4.628134 3.027417 3.615448 3.053520 4.374962 10.253220 4.334237 4.856572 0.000000 6.529753 4.921745 2.114176 3.417421 8.479193 6.810776 1.104880 3.392742 6.388869 2.147515 3.829463 8.243477 2.647740 4.964799 7.113276 9.091704 2.631352 3.995984 3.941435 4.950943 8.953915 10.463102 4.586744 10.346835 11.019370 6.178082 0.000000 7.302864 4.530041 2.153977 2.812710 9.393978 7.757148 1.112313 3.078866 7.050370 2.183506 2.965519 9.231548 3.051209 5.595207 7.993739 10.068200 3.229624 4.392858 4.601722 5.473281 9.964346 11.464318 3.960777 11.377859 12.050546 7.321744 1.784235 0.000000 8.183752 5.710046 2.116423 3.419905 9.697598 7.541166 3.370910 1.107195 6.381975 3.877371 2.158450 8.724234 2.659994 4.978087 8.386178 9.901472 3.993615 2.663448 4.956343 3.968384 8.985247 11.166727 4.582579 10.358499 11.354186 7.243203 4.208363 3.732691 0.000000 8.628365 4.786237 2.154271 2.777697 10.070556 7.846790 3.126888 1.112843 6.952500 3.070965 2.182568 8.990338 3.002726 5.512571 8.772869 10.214699 4.363525 3.125871 5.425075 4.497923 9.174322 11.460592 3.842087 10.538280 11.587233 7.310465 3.824021 3.909236 1.788901 0.000000 3.028401 11.336365 6.287872 9.174944 3.536807 2.186371 7.139470 7.169449 1.107751 8.554967 8.448206 3.082835 4.906993 2.176029 2.645275 3.762721 4.248607 4.467865 2.938251 3.235511 3.927530 4.975729 10.554838 5.094357 5.523484 3.031757 6.858679 7.310053 6.779586 7.571183 0.000000 4.205254 11.270637 6.252643 9.112704 4.172908 2.174268 7.310362 6.923036 1.105391 8.555652 8.360368 2.626370 4.873374 2.152972 3.458369 3.827418 4.618751 4.017129 3.464673 2.607981 2.863379 4.884288 10.468757 4.151788 4.992783 2.740566 7.070924 7.713190 6.513808 7.080088 1.770664 0.000000 9.023663 2.551844 3.445879 2.109238 10.996905 9.295974 2.190290 3.878160 8.805469 1.104443 3.365849 10.698590 4.636799 7.327003 9.635015 11.591314 5.032172 5.833055 6.404834 7.048010 11.316693 12.951452 2.619601 12.710153 13.454347 8.624322 2.522841 2.480554 4.906180 4.165353 9.272283 9.396196 0.000000 8.691957 3.133132 2.792991 2.128767 10.410843 8.494202 2.181594 3.056459 8.016459 1.107943 3.114511 9.783669 3.900132 6.545526 9.084917 10.808922 4.599886 4.823740 5.883744 6.061122 10.225748 12.115890 2.933660 11.598575 12.461008 7.741505 2.440295 3.096693 4.158754 2.916958 8.650189 8.458940 1.780777 0.000000 10.250439 3.885921 3.427762 2.116972 11.938973 9.829991 3.840233 2.177036 8.779473 3.416154 1.105054 11.065806 4.623255 7.315084 10.584854 12.223204 5.829564 5.007379 7.045076 6.385525 11.343978 13.515753 2.633180 12.723929 13.727744 9.412061 4.890380 4.058969 2.498930 2.481854 9.180696 8.970517 4.204680 3.843320 0.000000 9.153542 4.198816 2.744127 2.138218 11.037970 9.117742 2.899984 2.169843 8.064888 3.027415 1.109298 10.469626 3.905703 6.594975 9.652296 11.496913 4.822804 4.643087 6.085320 5.942417 10.948623 12.843917 3.059662 12.356623 13.222730 8.786454 3.998356 2.687275 2.450805 3.090412 8.312129 8.434770 3.678517 3.851104 1.789126 0.000000 4.641121 6.875230 2.729385 5.062122 6.723990 5.223617 2.616002 4.176872 4.731578 4.094765 4.940179 6.733125 2.196355 3.442360 5.328783 7.456688 1.094656 3.444552 2.155719 3.899951 7.621705 8.859521 6.354793 9.003048 9.541303 4.837278 2.128481 2.684045 4.522812 4.813820 4.998595 5.577217 4.522701 4.446840 5.993086 4.795197 0.000000 6.988987 7.191265 2.723042 4.995401 8.116353 5.812464 4.175688 2.585701 4.716404 4.927742 4.092427 6.830295 2.196411 3.447806 6.909483 8.107904 3.445723 1.094466 3.910299 2.161895 6.934689 9.297546 6.236928 8.284646 9.354441 5.492595 4.537941 4.814566 2.187361 2.555769 5.340199 4.667180 5.992052 4.827667 4.489967 4.498269 4.369867 0.000000 2.667458 13.964829 9.385975 12.140512 1.020211 3.359519 9.765990 10.584702 4.501211 11.125903 11.799802 3.287398 8.089195 5.598531 2.129280 2.173948 6.971433 8.034640 5.658153 6.913917 4.552123 2.907669 13.473528 4.945613 4.284916 3.981158 9.065513 9.942029 10.495072 10.899891 4.295079 5.124306 11.569927 11.098379 12.693886 11.702165 7.265629 9.008913 0.000000 2.295330 9.258021 4.640538 7.348443 4.304768 3.025924 4.978444 5.935239 2.782991 6.424332 7.010014 4.540493 3.459020 2.175811 2.906994 5.095779 2.168646 3.913343 1.096772 3.420217 5.627036 6.500883 8.689302 6.927856 7.290739 2.958703 4.429674 5.111198 5.967768 6.430795 2.921870 3.839038 6.926190 6.580219 7.963033 6.874150 2.468899 5.007069 4.868818 0.000000 5.690855 9.494562 4.629070 7.297433 6.259401 3.967750 5.937423 4.942943 2.753666 6.983025 6.429682 4.704972 3.450573 2.177088 5.266835 6.019964 3.904119 2.163158 3.424095 1.098056 4.692105 7.101552 8.599834 6.000982 7.070555 3.963947 5.967676 6.466203 4.455455 4.984163 3.449608 2.340583 7.959178 6.853451 6.895104 6.647539 4.997980 2.464307 7.210162 4.334981 0.000000 5.489809 12.635417 7.939559 10.656009 4.482090 2.970935 8.953483 8.541434 3.263506 9.994458 10.063037 2.177034 6.645864 4.222643 4.364934 3.442033 6.475443 5.715175 5.390629 4.454126 1.096139 3.962404 11.947770 2.187350 3.453152 3.155476 8.569789 9.565782 8.270224 8.401192 4.035104 2.570578 10.834882 9.637501 10.608395 10.351088 7.400251 6.152709 5.459720 5.662093 3.944287 0.000000 5.233752 15.946372 11.237918 14.062835 2.882166 4.590874 11.838601 12.260742 5.745792 13.116272 13.630096 3.474736 9.873638 7.126466 4.227681 2.190587 9.008959 9.466674 7.642303 8.170336 3.961536 1.095236 15.404997 3.459771 2.190823 5.219147 11.182127 12.168969 12.077118 12.398894 5.716369 5.846958 13.684691 12.934288 14.410903 13.659017 9.521103 10.269159 2.848896 7.118313 8.101875 5.057632 0.000000 11.632932 2.092543 4.824315 2.079676 13.472156 11.463808 4.537119 3.981022 10.583612 3.442170 2.608578 12.766749 6.207740 9.069614 12.091845 13.864405 7.207373 6.884262 8.558507 8.290601 13.125480 15.190517 1.115501 14.519587 15.477974 10.922889 5.476390 4.659488 4.643849 4.109179 11.012834 10.889923 3.687305 3.892937 2.293699 3.085575 7.079722 6.487046 14.167079 9.354585 8.908637 12.427175 16.045827 0.000000 7.055731 15.108923 10.453446 13.162324 5.290612 4.830609 11.439421 11.044848 5.417143 12.476111 12.570581 3.427405 9.151259 6.613462 5.803179 3.891568 8.897685 8.219189 7.721594 6.933510 2.182957 3.452889 14.443973 1.095060 2.176287 5.168845 11.002918 12.038832 10.743309 10.871232 5.908474 4.753541 13.292933 12.081036 13.089604 12.854677 9.769298 8.615164 6.036296 7.809322 6.349867 2.516225 4.357539 14.922485 0.000000 6.954534 16.581344 11.851480 14.655107 4.703574 5.417019 12.665627 12.655044 6.352357 13.828079 14.131590 3.916423 10.489395 7.744096 5.748298 3.409852 9.923906 9.779757 8.605881 8.438499 3.450168 2.175196 15.976946 2.176201 1.095647 5.933817 12.102744 13.145402 12.394768 12.617735 6.554847 6.015689 14.530439 13.514391 14.774000 14.297046 10.634573 10.371746 5.066545 8.373534 8.064084 4.353104 2.514334 16.537883 2.499631 0.000000 C20H21N3O2 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 0 314.2328999999998 AuxInfo=1/0/N:24,25,21,22,19,20,17,18,10,11,7,8,9,23,14,13,12,6,16,15,5,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,19.3,20.3,24.1,25.1/rA:46O1O1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s6;s4s7;s4s8;s6;s3;s9;s1s5s6;s5s12;s13;s13;s14s17;s14s18;s12;s16;s2s4;s21;s22s24;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s17;s18;s5;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7481553 0.0645416 0.0618121 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= 18528 NPrTT= 94983 LenC2= 14070 LenP2D= 43775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.07D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 265 266 267 267 267 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1087.60008193340 -1087.39144341662 0.208638516779 -1087.89325641287 -0.501812996246 -1087.95747196462 -0.064215551748 -1088.00927469831 -0.051802733691 -1088.02613608419 -0.016861385880 -1088.02788871552 -0.001752631333 -1088.02809047962 -0.000201764099 -1088.02812819941 -0.000037719789 -1088.02803419312 0.000094006292 -1088.02803843718 -0.000004244066 -1088.02803425202 0.000004185164 -1088.02804136660 -0.000007114581 -1088.02804174130 -0.000000374695 -1088.02804175272 -0.000000011426 -1088.02804175300 -0.000000000279 -1088.02804175297 0.000000000032 -1088.02804175299 -0.000000000024 -1088.02804175 18 1.082638311578e+03 -6.454625942938e+03 2.323163949647e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278422 IEndB= 278422 NGot= 402653184 MDV= 402476959 LenX= 402476959 LenY= 402391254 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652428 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 6.54D+02 1.35D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 1.90D+02 2.19D+00. 138 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 6.28D-01 6.92D-02. 138 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 3.47D-04 1.18D-03. 100 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 5.59D-08 2.22D-05. 13 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 6.19D-12 2.14D-07. 3 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 1.84D-15 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 668 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 388.430 15.879 226.327 3.660 -1.276 137.344 600.910 40.072 481.364 17.038 -7.415 236.617 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6713.900S 2017-04-11T06:28:23.000+02:00 -18.74898 -18.73460 -14.04843 -14.04015 -14.02174 -10.01224 -9.99082 -9.95979 -9.95805 -9.95036 -9.94666 -9.94474 -9.94291 -9.92855 -9.92208 -9.91945 -9.91720 -9.91717 -9.91162 -9.90824 -9.89839 -9.89802 -9.89537 -9.89312 -9.88830 -0.96188 -0.94488 -0.88709 -0.88655 -0.85156 -0.77993 -0.76702 -0.73744 -0.72483 -0.70157 -0.68194 -0.67093 -0.66703 -0.64630 -0.62300 -0.60980 -0.57237 -0.56513 -0.54618 -0.53977 -0.53580 -0.52459 -0.49499 -0.49218 -0.48463 -0.47372 -0.46221 -0.44706 -0.43546 -0.43187 -0.41451 -0.41260 -0.40175 -0.39905 -0.39810 -0.39252 -0.39135 -0.38698 -0.37801 -0.37474 -0.36630 -0.36097 -0.35281 -0.35027 -0.34114 -0.34043 -0.33785 -0.33365 -0.33126 -0.32570 -0.32107 -0.31810 -0.30938 -0.29587 -0.28460 -0.27755 -0.24422 -0.23317 -0.21712 -0.21483 -0.21066 -0.20333 -0.19962 -0.16233 -0.05686 -0.04745 -0.03058 -0.02840 -0.01565 -0.01428 0.05475 0.05733 0.07276 0.08201 0.08516 0.08759 0.09107 0.09386 0.09743 0.10118 0.10651 0.11002 0.11087 0.11854 0.12096 0.12849 0.12897 0.13256 0.13815 0.14460 0.14802 0.15588 0.15922 0.16236 0.16397 0.16630 0.16884 0.17760 0.18276 0.19027 0.19774 0.20074 0.20434 0.21040 0.21578 0.22083 0.22552 0.23229 0.23726 0.24401 0.25088 0.25208 0.25835 0.26197 0.27291 0.27601 0.28175 0.29251 0.29660 0.30409 0.30496 0.30976 0.31268 0.31912 0.32383 0.33077 0.33135 0.33514 0.34023 0.34671 0.34912 0.35626 0.35665 0.35975 0.36317 0.36748 0.37175 0.37919 0.38535 0.39017 0.39710 0.39882 0.40203 0.40503 0.41034 0.41504 0.41755 0.42003 0.42568 0.43069 0.43975 0.44371 0.44847 0.45373 0.45821 0.46643 0.47304 0.48371 0.48951 0.49679 0.50622 0.50736 0.51046 0.52053 0.52909 0.54187 0.54744 0.58313 0.59062 0.60341 0.60755 0.61126 0.61357 0.62182 0.63742 0.64248 0.64850 0.65423 0.67047 0.67975 0.68282 0.70178 0.72363 0.74722 0.76207 0.77519 0.78291 0.79126 0.79795 0.80678 0.80964 0.82521 0.82953 0.84081 0.85437 0.86669 0.87105 0.88721 0.89865 0.90821 0.92437 0.93936 0.94684 0.96000 0.96212 0.97251 0.98143 0.98533 0.99204 1.01052 1.01840 1.03268 1.05565 1.06342 1.06793 1.08520 1.10872 1.11441 1.11631 1.12807 1.13974 1.14629 1.16169 1.17418 1.18964 1.20043 1.24252 1.25919 1.26147 1.28290 1.31993 1.33623 1.36815 1.40147 1.42913 1.45019 1.47510 1.49389 1.51438 1.61982 1.64719 1.74523 22.28360 22.35809 22.39751 22.46850 22.47981 22.52223 22.55261 22.57274 22.57755 22.59008 22.59429 22.62560 22.63476 22.65094 22.66239 22.69718 22.70303 22.75064 22.77645 22.80742 31.45966 31.49675 31.56413 41.53824 41.56294 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 O O N 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 -0.236043 -0.272034 -0.178866 -0.067349 -0.420791 -0.293404 -0.397165 -0.370994 -0.584824 -0.377849 -0.416293 0.280141 0.430814 0.501896 0.086697 0.232609 -0.389735 -0.366897 -0.391440 -0.497437 -0.404679 -0.345385 -0.049588 -0.255270 -0.205340 0.274403 0.236592 0.218844 0.229214 0.218543 0.238594 0.228202 0.258271 0.238808 0.231043 0.228491 0.229713 0.230596 0.318928 0.293457 0.221088 0.241727 0.237360 0.159828 0.227821 0.227702 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 24 25 O O N N N C C C C C C C C C C C C C C C C C C C C -0.236043 -0.272034 -0.178866 -0.067349 -0.101862 -0.019001 0.058271 0.076764 -0.118028 0.119230 0.043240 0.280141 0.430814 0.501896 0.086697 0.232609 -0.160022 -0.136301 -0.097983 -0.276349 -0.162952 -0.108024 0.110239 -0.027449 0.022362 0.00000 -1.68634504e+00 -1.22508687e+00 -7.02908171e-01 3.88429706e+02 1.58794211e+01 2.26326521e+02 3.66029182e+00 -1.27593539e+00 1.37344095e+02 -14.6190 -5.4910 -0.5021 -0.0008 -0.0007 -0.0006 10.5311 16.1683 24.3131 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.9316 15.1374 24.3060 35.2234 50.0499 77.0383 84.1515 106.2404 127.2116 135.3062 164.1087 178.2058 212.5127 237.3003 247.7108 268.9389 286.0624 300.5619 322.7557 341.9074 352.8608 365.4975 416.9644 434.4742 446.9417 460.4813 480.1266 489.8912 516.5555 529.6234 556.1197 572.8684 609.7705 616.9663 636.2573 641.4413 661.8184 676.3387 699.3219 724.5839 737.2411 759.1900 789.1386 793.2346 798.5877 805.3278 826.1066 849.4069 860.0362 868.6668 886.8124 923.7194 931.1430 937.3782 956.4172 961.8074 967.8731 976.4405 988.9081 999.2021 1005.7060 1019.4901 1030.7264 1053.4531 1076.3045 1081.4726 1096.2925 1129.6621 1156.8554 1169.5860 1178.4103 1182.3838 1183.9614 1194.8268 1202.5303 1212.0676 1224.3275 1233.3554 1233.7933 1238.6919 1249.9944 1251.0633 1270.5404 1288.4417 1310.5715 1334.0067 1338.4327 1339.6606 1342.3204 1352.9119 1357.2463 1378.4745 1380.8415 1385.3614 1389.4110 1416.5922 1429.9431 1460.9581 1463.4938 1470.2069 1476.9738 1478.7089 1487.6711 1490.6922 1522.1804 1565.7047 1608.7405 1622.9891 1630.1359 1633.2090 1657.0132 2917.0178 2922.3316 2930.3712 2968.3220 2981.2052 2985.8205 2996.0992 3011.0001 3037.9197 3043.9171 3050.1117 3060.9156 3109.0951 3124.6196 3127.6558 3135.2573 3149.4533 3149.9853 3154.2967 3166.8369 3576.5195 6.6644 3.8568 5.0222 5.7304 4.7301 5.4922 3.3316 6.0953 5.9557 5.0645 3.3575 5.6609 3.7259 4.4845 2.2551 4.2023 4.5174 2.2291 3.1499 4.6659 2.3701 4.4732 3.0257 3.3626 3.7005 4.4741 8.2536 3.2967 3.1765 3.1645 3.2555 3.3296 2.2006 2.3622 5.2556 3.1092 5.7056 2.7359 3.6111 3.2751 2.8017 1.5985 3.5644 2.7089 4.5967 1.6607 1.5458 1.7825 1.5164 2.5868 3.5774 2.9701 1.6047 1.4635 1.6060 1.9571 1.9910 1.3149 1.3819 2.5884 2.4980 2.1024 4.7372 2.0121 2.0537 2.0235 2.0389 1.4580 1.3411 1.0891 2.5364 1.6450 1.6542 1.4796 1.3170 1.1740 2.3652 1.4019 1.4925 3.3113 1.4136 2.0375 1.4642 2.0379 1.5079 1.4535 1.4075 1.8192 1.5560 1.3850 1.6409 2.1095 1.9145 2.5280 1.8853 3.5345 3.1358 2.7369 1.1279 1.0924 3.1565 1.0929 1.0919 1.0994 2.6806 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