Gaussian 09 GINC-KIMIK2019 CBGUSER 000013785 EM64L-G09RevD.01 20-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 282.2307999999998 0 1 AuxInfo=1/0/N:22,23,7,18,20,19,21,5,6,14,16,15,17,3,4,10,8,12,13,11,9,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,23.1/rA:48O1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;;s9;s1s8s10;s9;s9;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9887.inp" -scrdir="/scratch/" chk=000013785.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 000013785 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 16 14 12 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 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 0 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 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 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 R50 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 11 3 4 8 5 24 25 6 26 27 7 28 29 7 30 31 32 33 11 34 35 10 12 13 36 11 37 38 14 16 15 17 18 39 19 40 20 41 21 42 22 43 23 44 22 45 23 46 47 48 1.2302 1.4696 1.4696 1.4627 1.5296 1.0939 1.0985 1.5294 1.0981 1.0968 1.5244 1.0975 1.096 1.5246 1.0958 1.0975 1.097 1.0955 1.5177 1.0958 1.0964 1.547 1.5251 1.5254 1.1017 1.5268 1.0986 1.0941 1.3784 1.3784 1.3783 1.3783 1.3949 1.085 1.3948 1.085 1.3949 1.0829 1.3949 1.083 1.3947 1.086 1.3948 1.0861 1.3949 1.0861 1.3949 1.0862 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|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 A88 A89 A90 3 3 4 2 2 2 5 5 24 2 2 2 6 6 26 3 3 3 7 7 28 4 4 4 7 7 30 5 5 5 6 6 32 2 2 2 11 11 34 10 10 10 12 12 13 9 9 9 11 11 37 1 1 8 9 9 14 9 9 15 12 12 18 13 13 19 12 12 20 13 13 21 14 14 22 15 15 23 16 16 22 17 17 23 18 18 20 19 19 21 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 4 8 8 5 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 7 30 31 30 31 31 6 32 33 32 33 33 11 34 35 34 35 35 12 13 36 13 36 36 11 37 38 37 38 38 8 10 10 14 16 16 15 17 17 18 39 39 19 40 40 20 41 41 21 42 42 22 43 43 23 44 44 22 45 45 23 46 46 20 47 47 21 48 48 111.1979 110.4749 110.4692 111.1554 112.4506 110.6133 106.2572 109.313 106.8516 111.145 110.8629 109.7634 109.5564 108.1334 107.2629 111.3238 109.5789 109.7575 109.5006 109.6229 106.956 111.3461 109.7448 109.5523 109.7033 109.4425 106.9492 110.4536 109.5011 110.0987 109.4971 110.1067 107.1192 109.4065 111.1983 111.0568 106.9959 109.5688 108.5181 113.816 112.6714 104.81 111.1399 106.9367 106.8441 113.9153 108.9897 113.4391 106.0285 106.9323 107.0726 122.6656 122.1676 115.1484 118.7863 118.7949 122.4188 118.7745 118.7862 122.4393 118.7944 122.0779 119.1216 118.7862 122.093 119.1147 118.7812 123.7959 117.4053 118.7709 123.7651 117.4493 119.9961 120.0103 119.9933 119.9956 120.0146 119.9896 120.0068 120.024 119.9685 120.0025 120.041 119.9558 120.0027 119.9964 120.0009 120.0056 119.9944 119.9999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D134 D135 4 4 4 8 8 8 3 3 3 8 8 8 3 3 3 4 4 4 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 2 2 34 34 35 35 12 12 12 13 13 13 36 36 36 10 10 13 13 36 36 10 10 12 12 36 36 9 9 37 37 38 38 9 9 16 16 9 9 14 14 9 9 17 17 9 9 15 15 12 12 39 39 13 13 40 40 12 12 41 41 13 13 42 42 14 14 43 43 15 15 44 44 16 16 45 45 17 17 46 46 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 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 24 25 5 24 25 6 26 27 6 26 27 11 34 35 11 34 35 7 28 29 7 28 29 7 28 29 7 30 31 7 30 31 7 30 31 6 32 33 6 32 33 6 32 33 5 32 33 5 32 33 5 32 33 1 10 1 10 1 10 11 37 38 11 37 38 11 37 38 14 16 14 16 14 16 15 17 15 17 15 17 1 8 1 8 1 8 18 39 18 39 20 41 20 41 19 40 19 40 21 42 21 42 22 43 22 43 23 44 23 44 22 45 22 45 23 46 23 46 20 47 20 47 21 48 21 48 18 47 18 47 19 48 19 48 -58.9593 -177.952 62.6716 178.0033 59.0105 -60.3659 58.9436 -63.1624 178.5178 -178.0157 59.8784 -58.4414 -59.9943 -177.9658 61.0803 176.5453 58.5738 -62.3801 55.8059 -65.4714 177.3577 178.4478 57.1706 -60.0004 -66.5806 172.1421 54.9712 -55.7915 -177.4509 65.4094 67.0699 -54.5895 -171.7292 -176.3327 62.0078 -55.1318 -52.3097 68.3525 -174.1241 69.0133 -170.3246 -52.8011 -173.9398 -53.2777 64.2458 52.3128 -68.3517 174.1224 173.9964 53.3318 -64.194 -68.9522 170.3833 52.8575 -32.2164 149.3126 88.3518 -90.1192 -154.189 27.34 60.9455 179.1123 -61.7047 -171.349 -53.1823 66.0008 -55.5465 62.6202 -178.1968 -149.9759 30.0105 81.5331 -98.4805 -34.7311 145.2553 150.0244 -30.0021 -80.8731 99.1004 35.448 -144.5785 2.3367 -179.1838 -117.5149 60.9645 128.4836 -53.037 179.9937 0.8966 0.0078 -179.0893 -179.9782 1.5881 0.0077 -178.426 179.993 -0.9171 0.0206 179.1104 -179.9814 -1.4121 -0.009 178.5603 -0.0194 -179.8157 179.1048 -0.6914 -0.0198 179.8094 -179.1372 0.692 -0.0116 -179.7018 178.5222 -1.168 -0.0034 179.6897 -178.6632 1.03 0.0156 179.9844 179.8119 -0.2194 0.008 -179.95 -179.8213 0.2207 0.0001 -179.9687 179.6905 -0.2783 0.0037 179.9618 -179.6897 0.2684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 285 288 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 15262 LenP2D= 47546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 7.96D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 285 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00148 0.00363 0.00490 0.00634 0.00639 0.00660 0.00971 0.01094 0.01603 0.01648 0.01749 0.02116 0.02155 0.02156 0.02157 0.02157 0.02159 0.02161 0.02165 0.02200 0.02204 0.02246 0.02260 0.02279 0.02298 0.02320 0.02328 0.02504 0.02929 0.03100 0.03933 0.04134 0.04428 0.04561 0.04598 0.04872 0.05000 0.05097 0.05207 0.05628 0.05682 0.05951 0.06146 0.06323 0.06439 0.06757 0.07935 0.08037 0.08091 0.08546 0.08984 0.09084 0.09244 0.09282 0.10545 0.11975 0.12408 0.12695 0.13840 0.15266 0.15459 0.15835 0.15964 0.15996 0.15999 0.16001 0.16002 0.16020 0.16041 0.16050 0.16109 0.17961 0.18650 0.20193 0.21294 0.21986 0.22004 0.22006 0.22045 0.22800 0.23508 0.24010 0.24790 0.24920 0.25392 0.26786 0.28082 0.28226 0.28717 0.29161 0.29489 0.29662 0.30168 0.31263 0.31875 0.32427 0.33526 0.33711 0.33816 0.33922 0.33960 0.33983 0.33989 0.34034 0.34089 0.34118 0.34159 0.34172 0.34241 0.34432 0.34607 0.35038 0.35234 0.35261 0.35264 0.35269 0.35272 0.35287 0.35393 0.35488 0.35730 0.35972 0.36712 0.39181 0.42445 0.42449 0.43469 0.43564 0.46199 0.46345 0.46496 0.46655 0.48357 0.49005 0.49613 0.50935 0.91081 RFO step: Lambda=-1.68115677D-08. 1 2 0.00159564 0.00000079 0.00000037 0.00000001 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 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 2.37706 2.81180 2.80764 2.76516 2.91246 2.08155 2.12352 2.91375 2.12373 2.09204 2.92060 2.09146 2.09207 2.92118 2.09241 2.09205 2.09804 2.09097 2.89491 2.09766 2.13272 2.94093 2.91011 2.89851 2.09327 2.90274 2.09861 2.09046 2.68063 2.68192 2.68405 2.67890 2.67205 2.07212 2.66540 2.07325 2.66898 2.07236 2.67387 2.07030 2.67114 2.07123 2.67497 2.07105 2.67379 2.07152 2.66841 2.07140 2.07096 2.07064 1.95189 1.97663 1.95599 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0.00002 -0.00001 0.00002 -0.00005 -0.00004 -0.00006 -0.00005 2.37710 2.81183 2.80768 2.76520 2.91244 2.08156 2.12351 2.91374 2.12371 2.09204 2.92060 2.09146 2.09208 2.92118 2.09241 2.09205 2.09804 2.09097 2.89485 2.09767 2.13269 2.94100 2.91012 2.89850 2.09327 2.90273 2.09857 2.09045 2.68067 2.68187 2.68403 2.67891 2.67203 2.07213 2.66541 2.07325 2.66901 2.07235 2.67386 2.07030 2.67116 2.07123 2.67496 2.07105 2.67377 2.07152 2.66842 2.07140 2.07096 2.07064 1.95184 1.97662 1.95596 1.93530 1.88701 1.92657 1.92063 1.90672 1.88695 1.93617 1.94105 1.89297 1.90037 1.91868 1.87358 1.93756 1.89453 1.90567 1.91438 1.93152 1.87886 1.93233 1.90834 1.89617 1.93399 1.91057 1.88134 1.91917 1.90863 1.93130 1.90835 1.92809 1.86746 2.03192 1.90600 1.98040 1.86267 1.83670 1.83238 1.91985 1.97855 1.84466 1.95548 1.87338 1.88517 1.96299 1.90477 1.94200 1.85779 1.91846 1.87372 2.16290 2.11590 2.00439 2.09838 2.11346 2.07082 2.07014 2.15038 2.06247 2.10721 2.08108 2.09488 2.11445 2.07858 2.09014 2.10681 2.08623 2.08988 2.11053 2.09735 2.07530 2.09768 2.09004 2.09547 2.09646 2.09182 2.09490 2.09857 2.09139 2.09319 2.09929 2.08973 2.09417 2.08527 2.09925 2.09864 2.08317 2.09975 2.10026 -1.01845 -3.12539 1.09706 3.03451 0.92757 -1.13316 1.02470 -1.09317 3.13358 -3.01727 1.14805 -0.90838 -1.20415 2.96919 0.93187 2.85097 0.74112 -1.29620 0.97771 -1.12772 3.11184 3.06463 0.95919 -1.08443 -1.14945 3.02830 0.98468 -0.98726 -3.12286 1.11131 1.15435 -0.98126 -3.03027 -3.08088 1.06670 -0.98231 -0.94396 1.15163 -3.07875 1.14970 -3.03789 -0.98509 -3.06300 -0.96741 1.08539 0.94654 -1.14922 3.08323 3.06710 0.97134 -1.07940 -1.14341 3.04401 0.99328 0.14315 -2.99575 2.27589 -0.86301 -2.06641 1.07788 1.21699 -3.00864 -0.94414 -2.86157 -0.80402 1.26048 -0.80010 1.25745 -2.96124 -1.67191 1.43409 2.39370 -0.78348 0.32696 -2.85022 2.82611 -0.33700 -1.27146 1.84861 0.78828 -2.37483 0.70072 -2.44349 -1.38439 1.75459 2.87487 -0.26934 3.10463 -0.03164 -0.00224 -3.13851 -3.10210 0.06483 0.00446 -3.11180 3.12472 -0.01293 0.00355 -3.13410 -3.12325 0.02331 -0.00309 -3.13971 -0.00149 3.13743 3.13474 -0.00953 -0.00258 3.13702 3.13504 -0.00855 -0.00296 -3.13500 3.11325 -0.01880 0.00168 -3.13908 3.13836 -0.00240 0.00303 3.13763 -3.13587 -0.00127 0.00106 3.14034 -3.13854 0.00074 -0.00083 -3.13543 3.13120 -0.00340 -0.00062 -3.13989 3.14014 0.00086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000006 0.005411 0.001596 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.712704e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 11 3 4 8 5 24 25 6 26 27 7 28 29 7 30 31 32 33 11 34 35 10 12 13 36 11 37 38 14 16 15 17 18 39 19 40 20 41 21 42 22 43 23 44 22 45 23 46 47 48 1.2579 1.4879 1.4857 1.4633 1.5412 1.1015 1.1237 1.5419 1.1238 1.1071 1.5455 1.1068 1.1071 1.5458 1.1073 1.1071 1.1102 1.1065 1.5319 1.11 1.1286 1.5563 1.54 1.5338 1.1077 1.5361 1.1105 1.1062 1.4185 1.4192 1.4203 1.4176 1.414 1.0965 1.4105 1.0971 1.4124 1.0966 1.415 1.0956 1.4135 1.096 1.4155 1.096 1.4149 1.0962 1.4121 1.0961 1.0959 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A88 A89 A90 3 3 4 2 2 2 5 5 24 2 2 2 6 6 26 3 3 3 7 7 28 4 4 4 7 7 30 5 5 5 6 6 32 2 2 2 11 11 34 10 10 10 12 12 13 9 9 9 11 11 37 1 1 8 9 9 14 9 9 15 12 12 18 13 13 19 12 12 20 13 13 21 14 14 22 15 15 23 16 16 22 17 17 23 18 18 20 19 19 21 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 4 8 8 5 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 7 30 31 30 31 31 6 32 33 32 33 33 11 34 35 34 35 35 12 13 36 13 36 36 11 37 38 37 38 38 8 10 10 14 16 16 15 17 17 18 39 39 19 40 40 20 41 41 21 42 42 22 43 43 23 44 44 22 45 45 23 46 46 20 47 47 21 48 48 111.835 113.2528 112.07 110.8862 108.1185 110.3847 110.0449 109.244 108.1141 110.9361 111.2142 108.4599 108.8823 109.9319 107.3466 111.0124 108.5495 109.1863 109.6854 110.6687 107.6519 110.7135 109.3377 108.6433 110.8111 109.4671 107.7942 109.9586 109.3561 110.6559 109.3402 110.4719 106.9983 116.4222 109.2072 113.468 106.7222 105.2328 104.9878 109.9958 113.3643 105.6938 112.0438 107.3337 108.0113 112.4827 109.1418 111.2669 106.4366 109.9171 107.3477 123.9244 121.2398 114.8355 120.2323 121.087 118.6501 118.6088 123.212 118.1682 120.7336 119.2366 120.029 121.1508 119.0933 119.7556 120.711 119.5297 119.7435 120.9258 120.1707 118.9029 120.1887 119.7496 120.0615 120.1188 119.8513 120.0299 120.238 119.8296 119.9301 120.2808 119.7312 119.988 119.4781 120.2782 120.2425 119.3553 120.308 120.3365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D133 D134 4 4 4 8 8 8 3 3 3 8 8 8 3 3 3 4 4 4 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 2 2 34 34 35 35 12 12 12 13 13 13 36 36 36 10 10 13 13 36 36 10 10 12 12 36 36 9 9 37 37 38 38 9 9 16 16 9 9 14 14 9 9 17 17 9 9 15 15 12 12 39 39 13 13 40 40 12 12 41 41 13 13 42 42 14 14 43 43 15 15 44 44 16 16 45 45 17 17 46 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 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 24 25 5 24 25 6 26 27 6 26 27 11 34 35 11 34 35 7 28 29 7 28 29 7 28 29 7 30 31 7 30 31 7 30 31 6 32 33 6 32 33 6 32 33 5 32 33 5 32 33 5 32 33 1 10 1 10 1 10 11 37 38 11 37 38 11 37 38 14 16 14 16 14 16 15 17 15 17 15 17 1 8 1 8 1 8 18 39 18 39 20 41 20 41 19 40 19 40 21 42 21 42 22 43 22 43 23 44 23 44 22 45 22 45 23 46 23 46 20 47 20 47 21 48 21 48 18 47 18 47 19 48 19 -58.346 -179.0672 62.8613 173.8665 53.1453 -64.9263 58.7036 -62.6416 179.535 -172.8791 65.7757 -52.0477 -68.9917 170.1218 53.3908 163.3432 42.4567 -74.2743 56.0178 -64.6137 178.2941 175.5916 54.9601 -62.1321 -65.859 173.5094 56.4173 -56.5648 -178.9258 63.6739 66.141 -56.22 -173.6203 -176.5225 61.1165 -56.2838 -54.0903 65.9771 -176.4047 65.8673 -174.0653 -56.4471 -175.5013 -55.4339 62.1844 54.2381 -65.8389 176.6614 175.735 55.658 -61.8417 -65.5076 174.4154 56.9157 8.2169 -171.6255 130.4161 -49.4263 -118.3806 61.777 69.7352 -172.373 -54.093 -163.9469 -46.0552 72.2248 -45.8318 72.0599 -169.6601 -95.7791 82.1813 137.1615 -44.8781 18.7475 -163.2921 161.9867 -19.2381 -72.7878 105.9874 45.2238 -136.001 40.0462 -140.1067 -79.4321 100.4149 164.6207 -15.5323 177.8808 -1.8087 -0.1288 -179.8183 -177.7353 3.7157 0.2566 -178.2924 179.0472 -0.7253 0.2096 -179.5629 -178.9637 1.3177 -0.1834 -179.902 -0.0856 179.7608 179.6015 -0.5522 -0.1494 179.738 179.6217 -0.4909 -0.1709 -179.6235 178.3751 -1.0776 0.0979 -179.8549 179.82 -0.1328 0.174 179.7751 -179.6718 -0.0707 0.0575 179.9257 -179.8297 0.0385 -0.047 -179.6482 179.4051 -0.1961 -0.0322 -179.9003 179.9204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.2307999999998 AuxInfo=1/0/N:22,23,7,18,20,19,21,5,6,14,16,15,17,3,4,10,8,12,13,11,9,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,23.1/rA:48O1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;;s9;s1s8s10;s9;s9;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.770364 0.000000 3.052269 1.469646 0.000000 4.194992 1.469559 2.425147 0.000000 4.145446 2.474271 1.529575 2.900781 0.000000 5.073095 2.473931 2.900313 1.529439 2.504500 0.000000 5.259201 2.922688 2.521775 2.522095 1.524442 1.524560 0.000000 2.415031 1.462696 2.408988 2.408831 3.773234 3.772898 4.291561 0.000000 2.834024 4.952579 4.959412 6.266305 6.308993 7.412986 7.460226 3.950582 0.000000 2.417591 3.758876 3.966552 4.932789 5.443897 6.205978 6.388046 2.569874 1.547034 0.000000 1.230216 2.432728 2.851172 3.746192 4.237375 4.904260 5.170744 1.517712 2.576758 1.526845 0.000000 3.001672 5.159513 4.764303 6.567033 5.908193 7.483367 7.242720 4.526154 1.525113 2.573857 3.121214 0.000000 4.336594 6.272136 6.278316 7.487169 7.679558 8.726866 8.781041 5.123376 1.525410 2.557222 3.924039 2.516123 0.000000 3.682757 6.133044 5.730348 7.588120 6.685681 8.381490 8.106548 5.627902 2.500140 3.786757 4.153002 1.378429 3.237250 0.000000 5.181881 7.408072 7.448644 8.669054 8.791439 9.879326 9.955605 6.286935 2.500178 3.773930 4.993610 3.231030 1.378346 3.401966 0.000000 3.336570 4.824108 4.090526 6.152665 5.164829 6.963297 6.498978 4.401170 2.500254 2.901493 3.280458 1.378433 3.390224 2.416075 4.333382 0.000000 5.095006 6.520194 6.486316 7.576244 7.947750 8.887767 8.921251 5.296988 2.500260 2.875544 4.393825 3.395429 1.378265 4.345908 2.416092 3.819952 0.000000 4.514692 6.741937 6.085027 8.187505 6.793044 8.782594 8.289578 6.485478 3.782006 4.912787 5.100028 2.387077 4.479701 1.394912 4.618423 2.789918 5.444298 0.000000 6.529049 8.622598 8.657981 9.820029 10.037223 11.086847 11.164930 7.428496 3.781943 4.894801 6.234586 4.474992 2.386796 4.622064 1.394787 5.431029 2.789932 5.702899 0.000000 4.236707 5.577505 4.573918 6.878064 5.302803 7.440991 6.725661 5.454907 3.781935 4.267705 4.418376 2.386877 4.591434 2.789619 5.341756 1.394865 5.034476 2.415941 6.376214 0.000000 6.460403 7.873043 7.845518 8.870337 9.307248 10.213357 10.253427 6.611892 3.782000 4.240997 5.765492 4.595038 2.386663 5.354999 2.789643 5.030835 1.394931 6.389998 2.416003 6.120993 0.000000 4.751267 6.496097 5.573893 7.867499 6.152624 8.348139 7.646875 6.411035 4.281252 5.106031 5.210218 2.756138 5.036686 2.415851 5.459862 2.416109 5.733231 1.394728 6.493802 1.394923 6.725155 0.000000 7.076037 8.826177 8.831472 9.909485 10.267071 11.237150 11.298864 7.568227 4.281220 5.082366 6.559114 5.036080 2.755809 5.469345 2.415772 5.723696 2.416104 6.501757 1.394769 6.717217 1.394912 7.062357 0.000000 2.451088 2.141117 1.093908 3.393884 2.114962 3.889881 3.437134 2.688612 4.227945 3.520266 2.498072 3.815185 5.597723 4.698580 6.692423 3.157265 5.950981 4.996587 7.938540 3.585443 7.324414 4.511567 8.212726 0.000000 3.756115 2.122127 1.098540 2.709689 2.158201 3.315439 2.812489 2.673801 5.119925 4.024266 3.251714 4.962864 6.266394 6.075519 7.531965 4.098023 6.243982 6.433499 8.636736 4.611954 7.539987 5.793801 8.640200 1.760726 0.000000 4.771565 2.124824 2.717121 1.098116 3.324229 2.160883 2.820324 2.673297 6.445279 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1.101510 3.400650 2.180001 3.924056 3.499245 2.648461 4.712666 4.178625 2.740615 4.552237 6.237576 3.917803 7.091310 5.532103 7.050829 4.453981 8.480120 5.922991 8.449658 5.452760 9.089555 0.000000 3.804578 2.154420 1.123721 2.756936 2.186251 3.365050 2.834606 2.784549 5.579785 4.875038 3.622123 5.130448 7.057978 4.615366 8.048962 5.712729 7.679944 4.759032 9.397753 5.827904 9.086361 5.384299 9.867101 1.801598 0.000000 4.932208 2.163056 2.767195 1.123831 3.362396 2.182198 2.826925 2.781185 6.513818 5.294237 4.276559 6.412249 7.778461 6.412807 9.030573 6.749933 7.959335 6.749129 10.240185 7.067556 9.310132 7.069601 10.370996 3.761682 2.584853 0.000000 4.645297 2.115331 3.409067 1.107061 3.930282 2.183306 3.501316 2.623630 6.355102 4.920757 3.976148 6.677939 7.485658 6.888855 8.791379 7.168000 7.517378 7.547010 9.924468 7.799811 8.816103 7.980192 9.941334 4.211972 3.755035 1.797352 0.000000 4.042939 2.767206 2.164600 3.350207 1.106755 2.818122 2.183098 4.086231 6.845043 6.056091 4.521213 6.939477 8.307311 6.346501 9.192882 7.936098 9.002574 6.865401 10.549749 8.355906 10.387597 7.870035 11.098410 2.466104 3.092375 4.051909 4.163296 0.000000 4.767998 3.444314 2.173111 3.928720 1.107076 3.500827 2.195925 4.626820 7.228933 6.635007 5.157108 6.932903 8.756884 6.113518 9.581483 7.780605 9.544786 6.259921 10.979350 7.895551 10.950953 7.188958 11.610378 2.522447 2.483768 4.170690 4.972882 1.787066 0.000000 6.258411 3.444861 3.935952 2.175799 3.502181 1.107253 2.198137 4.611268 8.428581 7.139785 5.927668 8.532801 9.714473 8.404905 10.940583 9.063092 9.904903 8.814936 12.165387 9.442272 11.244288 9.326322 12.309532 4.969917 4.178196 2.479909 2.519881 3.840956 4.358733 0.000000 5.126187 2.761096 3.345277 2.166649 2.812023 1.107064 2.180781 4.069635 7.628144 6.390146 5.057232 7.943918 8.925787 7.772390 10.067658 8.718587 9.231057 8.393461 11.307886 9.274533 10.571602 9.126371 11.542427 4.144793 4.047015 3.090858 2.477684 2.646274 3.835393 1.789080 0.000000 5.881462 3.371770 2.832288 2.826067 2.181437 2.181498 1.110236 4.596781 8.044635 7.093909 5.751788 7.753276 9.493373 7.269150 10.562987 8.284973 9.969831 7.357427 11.894813 8.360930 11.373696 7.916176 12.270343 3.843175 2.665378 2.653800 3.839086 3.095438 2.499707 2.503423 3.094025 0.000000 6.214788 3.941374 3.508232 3.504408 2.195322 2.193247 1.106492 5.378560 8.781010 7.804934 6.341972 8.709614 10.236973 8.172869 11.258903 9.447993 10.760018 8.431963 12.601907 9.671642 12.160929 9.191495 13.021914 4.346412 3.849649 3.839778 4.347984 2.509006 2.560678 2.558208 2.506168 1.781913 0.000000 3.190288 2.107611 3.409943 2.561486 4.601335 3.995455 4.870656 1.110036 4.200533 2.716253 2.134836 4.666513 5.251085 5.155566 6.583990 5.171862 5.284925 6.018395 7.690055 6.029335 6.612110 6.414932 7.708137 3.702513 3.726145 2.941756 2.252069 4.791495 5.515489 4.632941 4.179769 5.150376 5.869346 0.000000 3.123941 2.174889 2.739209 2.881049 4.207816 4.306206 4.671342 1.128588 3.845666 2.795011 2.128144 3.700076 5.105477 3.957704 6.331645 4.076419 5.409706 4.532630 7.545833 4.633700 6.791873 4.845141 7.750137 2.957018 2.589536 2.761552 3.180219 4.714138 4.856577 5.005150 4.801897 4.659541 5.764910 1.775911 0.000000 2.505705 5.109300 5.295863 6.466469 6.570187 7.569494 7.739247 4.122379 1.107712 2.140475 2.648057 2.148249 2.151823 2.616111 2.710997 3.439704 3.369180 4.022911 4.078711 4.600450 4.546088 4.837747 4.835321 4.483114 5.666786 6.834028 6.608985 6.495642 6.968140 8.537398 7.543372 8.088228 8.637183 4.597639 4.328791 0.000000 2.852081 4.352166 5.230531 5.351099 6.518499 6.616328 7.280606 3.133908 2.188316 1.110537 2.134981 3.491760 2.725316 4.408579 3.992629 4.247771 2.821191 5.686348 4.985722 5.560166 4.107838 6.175863 5.038698 4.861849 5.672428 5.801417 5.084871 6.432410 7.258283 7.409310 6.531315 7.680037 8.220144 2.956008 3.596151 2.545065 0.000000 3.313018 4.057094 4.818874 4.895879 6.288453 6.349233 6.921907 2.600597 2.212373 1.106222 2.177369 2.752794 2.956751 3.804717 4.338646 3.051211 2.969761 4.797409 5.369802 4.221487 4.338884 4.973406 5.376005 4.614071 4.906987 5.000172 4.751452 6.508520 6.954611 7.050388 6.565545 7.066155 7.970896 2.524510 2.475202 3.075337 1.785951 0.000000 2.807805 4.902739 4.416193 6.299937 5.601593 7.219925 6.926436 4.299103 2.755159 3.542122 3.234999 2.175772 4.045209 1.096520 4.361263 3.433778 5.297467 2.180261 5.750356 3.917321 6.493428 3.444041 6.690287 3.455465 4.541975 6.474720 6.817753 5.747838 5.649524 8.225324 7.394449 7.101567 7.785882 5.198934 4.202554 2.360622 4.387195 4.176892 0.000000 5.025801 7.588578 7.672992 8.909272 8.965258 10.070784 10.178736 6.501993 2.716105 4.207828 5.117085 3.134755 2.176327 3.707494 1.097118 3.833534 3.428863 4.739146 2.174647 4.838658 3.912648 5.230580 3.441286 6.811381 7.885710 9.159169 9.026162 8.930626 9.230076 11.019843 10.083612 10.439974 11.085977 6.894917 6.484914 2.544537 4.461543 4.809813 3.782477 0.000000 5.244196 6.397488 6.664690 7.278172 8.199582 8.720305 8.975968 5.041870 2.779836 3.363536 4.472643 2.179672 2.753753 3.435620 3.535100 1.096644 2.959467 3.918143 4.310640 2.175828 3.852180 3.442551 4.449973 6.268612 6.408844 7.087224 7.341125 8.588294 8.569355 9.414898 9.105059 8.886928 10.052967 5.256137 4.427874 3.802405 4.112338 2.900380 4.341007 3.982425 0.000000 4.983621 6.243583 7.074016 7.032716 8.505949 8.469673 9.163561 4.821325 2.828507 2.608918 4.117011 3.773291 2.184248 5.130022 3.435039 3.779188 1.095554 6.187269 3.914883 5.120187 2.168130 6.188473 3.435508 6.757381 7.222660 7.193411 6.683659 8.597194 9.183177 9.126166 8.555400 9.363828 10.184280 4.498044 4.794094 3.704573 2.399327 2.328694 5.535287 4.343984 3.051479 0.000000 4.944677 6.085370 5.189305 7.236653 6.240101 8.069796 7.435817 5.659622 4.741707 5.468859 5.131934 3.451102 5.859109 2.176862 6.061017 3.917777 7.000405 1.096048 7.309909 3.438487 8.110120 2.179788 8.251900 4.465610 4.804804 7.062504 7.964583 6.727558 5.932633 8.961502 8.519794 7.268566 8.267945 6.647928 5.136034 4.702924 6.491572 5.711641 2.506615 5.450008 5.014122 7.202050 0.000000 7.273715 9.736155 10.000091 10.957027 11.334440 12.208331 12.470781 8.518965 4.715453 5.997338 7.201373 5.235025 3.454242 6.052031 2.174715 5.450518 3.915416 6.930299 1.095953 6.411793 3.436006 7.095986 2.181192 9.204401 10.193461 11.189391 10.909971 11.278587 11.667680 13.098354 12.190989 12.728239 13.404263 8.689118 8.480848 4.787830 5.973130 6.393260 6.262464 2.500494 5.165217 5.010830 7.704269 0.000000 6.628224 7.322154 7.181865 8.077642 8.630503 9.412081 9.352873 6.221339 4.752299 5.342177 5.975056 3.450978 5.055374 3.916979 5.505699 2.176390 5.446342 3.437507 6.252576 1.096201 6.201181 2.179761 6.575244 6.863035 6.577373 7.600790 8.391222 9.256498 8.742819 10.038532 10.018192 8.997774 10.409699 6.669826 5.298118 5.567311 6.297252 4.839100 5.013495 5.602917 2.501767 5.516531 4.346415 6.858053 0.000000 7.236636 8.718081 9.537079 9.483243 10.964140 10.914679 11.645863 7.306286 4.772264 4.997369 6.519334 5.629300 3.452596 7.003264 3.911662 5.399156 2.177605 7.978611 3.436453 6.612917 1.096138 7.815490 2.177772 9.154015 9.677176 9.634328 9.057713 11.007173 11.619652 11.539938 10.951553 11.849371 12.657976 6.931759 7.257442 5.486284 4.633224 4.801050 7.443774 5.008768 4.472980 2.488083 9.017202 4.345485 6.773210 0.000000 6.524307 7.200249 6.555676 8.071083 7.777827 9.128916 8.661016 6.494464 5.484987 6.163843 6.247264 3.945603 6.249446 3.445242 6.522073 3.444997 7.066389 2.181994 7.525144 2.182872 8.004437 1.095906 8.216331 6.128244 5.863803 7.600579 8.683633 8.462442 7.579382 9.840201 9.769510 8.248515 9.601938 7.277615 5.620952 5.912071 7.242744 5.972655 4.350830 6.196943 4.347649 7.202428 2.515107 7.966277 2.513817 8.757493 0.000000 8.167092 10.211680 10.786569 11.208041 12.196298 12.579229 13.111185 8.851589 5.484017 6.305294 7.760679 6.203650 3.951252 7.380348 3.442960 6.086815 3.446064 8.296355 2.183996 7.168858 2.181173 8.208572 1.095736 10.184368 10.951587 11.399267 10.934997 12.176963 12.705505 13.333344 12.573613 13.344769 14.097818 8.715437 8.800194 5.907756 6.050031 6.400572 7.745282 4.347379 5.369607 4.339306 9.240913 2.516967 7.373583 2.513366 9.098362 0.000000 0.4535337 0.1228856 0.1070603 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= 266 266 266 266 267 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 15041 LenP2D= 46632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.70D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 267 267 267 267 269 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -943.432687326119 -943.497147363842 -0.064460037723 -943.769138593329 -0.271991229487 -943.686231750395 0.082906842934 -943.873652350063 -0.187420599667 -943.880488592391 -0.006836242329 -943.880888587328 -0.000399994937 -943.880965381312 -0.000076793984 -943.880970358233 -0.000004976921 -943.880984711570 -0.000014353338 -943.880985179637 -0.000000468067 -943.880985075867 0.000000103770 -943.880985475520 -0.000000399652 -943.880985491197 -0.000000015677 -943.880985493172 -0.000000001975 -943.880985493296 -0.000000000125 -943.880985493335 -0.000000000039 -943.880985493 17 9.404279616873e+02 -5.919572471820e+03 2.172928429915e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188556. IVT= 257206 IEndB= 257206 NGot= 939524096 MDV= 165429421 LenX= 165429421 LenY= 165350580 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.09219728e-02 7.86972404e-01 -8.44662864e-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 47 48 8 7 6 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 1 -0.003251056 -0.024146944 0.025823894 -0.000441106 0.004311296 0.005974687 -0.007313634 -0.014171342 0.003610953 -0.007997861 -0.003188894 0.010429508 -0.001900300 -0.001785506 -0.000889997 -0.003441200 0.001356388 0.000591902 -0.002999819 -0.001645547 -0.000790235 -0.004520485 -0.014059946 0.005766454 -0.007275996 0.007626012 0.008334181 0.001813885 -0.006807971 0.008170496 0.017789314 0.018460226 -0.014246040 0.000548547 0.046264855 0.008454001 -0.046381279 -0.011412873 0.010675306 0.006379077 -0.018791553 0.009109279 0.020952401 -0.001052973 0.009905824 -0.007833646 -0.014701445 -0.019413006 0.011185684 0.012122685 -0.021540738 0.006038313 -0.008584089 0.007736172 0.010759523 -0.003419028 0.007641324 -0.005526785 -0.004302735 -0.010131059 0.002918059 0.006188751 -0.010858656 -0.002389284 -0.013339123 -0.004276096 0.012343234 0.005054618 -0.005111419 0.006981321 0.002058521 0.005468480 0.001241427 0.005670489 -0.015913787 0.000568444 0.006170034 -0.014861582 0.003265989 0.005137783 0.004595640 0.001475161 -0.001150092 0.005935971 0.002609992 -0.005612777 -0.004713167 -0.005112727 0.005987275 -0.001376710 0.000961927 -0.001259631 0.006204051 -0.000079720 0.002397168 -0.008062829 -0.006432535 -0.003622062 -0.000267083 -0.003447367 0.007097809 0.004194430 0.005401403 0.008982250 -0.012755723 0.000019569 -0.001935237 0.004622151 0.002990056 0.008158283 -0.001763239 0.000800573 0.002291718 -0.007394400 0.002369803 0.004237929 0.005273217 -0.003341281 -0.003599298 0.005251209 -0.001998739 0.008338543 -0.001543436 -0.008271775 -0.000245239 -0.000354005 0.002423095 -0.005288568 0.003818619 0.005821506 -0.001125163 0.003492579 -0.003733868 -0.002205013 -0.005620697 0.001027662 0.003779453 -0.005745777 -0.001082497 -0.006575212 -0.001518604 0.006086995 0.002336178 -0.001932042 0.046381279 0.009634861 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -943.910744948164 -943.910777585555 -0.000032637392 -943.910777445938 0.000000139617 -943.910777720810 -0.000000274872 -943.910777756524 -0.000000035714 -943.910777761428 -0.000000004904 -943.910777761884 -0.000000000457 -943.910777761879 0.000000000005 -943.910777761885 -0.000000000006 -943.910777762 9 9.389014529769e+02 -5.831544043008e+03 2.129771564078e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188556. IVT= 257206 IEndB= 257206 NGot= 939524096 MDV= 165429421 LenX= 165429421 LenY= 165350580 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= 39340 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.757630 -13.986441 -9.990913 -9.932124 -9.918182 -9.916438 -9.915454 -9.914133 -9.911333 -9.907247 -9.906223 -9.905682 -9.905389 -9.905046 -9.904553 -9.904252 -9.904218 -9.902792 -9.901868 -9.900830 -9.886374 -9.885472 -9.881740 -0.954455 -0.840483 -0.787094 -0.771246 -0.734534 -0.718296 -0.682128 -0.674351 -0.672325 -0.671854 -0.669651 -0.641197 -0.593024 -0.556112 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2.439916 2.102540 3.073851 2.336321 2.437917 2.032627 2.105142 2.006316 2.262146 2.336910 2.759517 2.281779 2.340839 2.341144 2.386646 2.495402 2.743053 2.556227 2.832796 2.613714 2.662608 2.872595 2.916292 2.836711 2.918558 2.872064 2.960252 2.949821 2.922089 2.976212 2.793536 2.945740 2.974013 2.934859 2.922040 3.030760 2.936458 2.964842 2.793808 2.852516 2.902335 2.625836 2.688670 2.637155 2.687847 2.680120 2.646873 2.659852 2.680691 2.659416 2.721923 2.668067 2.794679 2.669889 2.721881 2.723070 2.725863 2.796842 2.850125 2.835047 2.819710 2.909873 2.888819 2.922050 3.041797 4.022656 5.210543 57.410549 57.405692 57.413364 57.413314 57.412192 57.406796 57.406023 57.406022 57.412757 57.393766 57.401681 57.386115 57.398207 57.397829 57.379075 57.380210 57.396917 57.398815 57.388406 57.380385 57.385041 80.072497 105.843175 9.389014529769D+02 PT11563.900S 2017-04-20T17:46:06.000+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 48 O N C 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 H -0.143528 -0.019765 -0.373725 -0.381610 -0.421305 -0.401975 -0.412740 -0.487245 -0.339271 -0.662367 0.173359 0.567421 0.500785 -0.406210 -0.413645 -0.387397 -0.368302 -0.249151 -0.248607 -0.266599 -0.271241 -0.251996 -0.249056 0.263866 0.163922 0.170225 0.217764 0.222856 0.192769 0.194139 0.215535 0.191281 0.219334 0.248788 0.205315 0.234124 0.256795 0.223727 0.230305 0.236411 0.225150 0.225262 0.228206 0.230278 0.227101 0.228383 0.230148 0.232488 0.00000 -9.91644 -9.91545 -9.91413 -9.91133 -9.90725 -9.90622 -9.90568 -9.90539 -9.90505 -9.90455 -9.90425 -9.90422 -9.90279 -9.90187 -9.90083 -9.88637 -9.88547 -9.88174 -0.95445 -0.84048 -0.78709 -0.77125 -0.73453 -0.71830 -0.68213 -0.67435 -0.67232 -0.67185 -0.66965 -0.64120 -0.59302 -0.55611 -0.55481 -0.54775 -0.54098 -0.53713 -0.51119 -0.48607 -0.47493 -0.46378 -0.45521 -0.43592 -0.43162 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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 48 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 C 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|48 H 1S|2S 1.13253 0.85913 0.97571 0.87447 1.33944 0.97081 1.05836 0.43268 0.34096 0.22183 1.15937 0.83088 0.82904 0.75755 0.88769 1.00504 1.12472 0.04485 0.13689 0.28272 1.17433 0.81420 0.73043 0.63793 0.92258 0.78761 0.92137 0.10938 0.08508 0.18083 1.17436 0.81420 0.73162 0.62610 0.84499 0.91629 0.86082 0.05732 0.19681 0.14713 1.17429 0.81423 0.72380 0.62554 0.85215 0.91694 0.89177 0.05198 0.18541 0.16664 1.17429 0.81422 0.72415 0.62430 0.86969 0.87989 0.90937 0.09464 0.12820 0.16944 1.17431 0.81428 0.72412 0.61354 0.89174 0.86564 0.89567 0.16972 0.09295 0.15678 1.17430 0.81409 0.73116 0.66487 0.82760 0.93361 0.89396 0.04499 0.20804 0.17468 1.17426 0.81394 0.71569 0.69584 0.85532 0.85800 0.93073 0.04264 0.05165 0.21736 1.17426 0.81405 0.72127 0.70172 0.86375 0.89866 0.91844 0.09674 0.19796 0.18904 1.17470 0.81369 0.79244 0.37250 0.92969 0.65990 0.83727 0.05452 0.13421 0.01942 1.17443 0.81391 0.75441 0.40999 0.80024 0.88414 0.88716 0.11794 -0.10987 -0.20759 1.17441 0.81388 0.75200 0.44295 0.89742 0.84761 0.82908 -0.13428 -0.06059 -0.00988 1.17439 0.81402 0.75237 0.56369 0.79708 0.89882 0.91667 0.22019 0.07098 0.23626 1.17439 0.81402 0.75163 0.56018 0.91344 0.86122 0.83850 0.04219 0.21683 0.22977 1.17438 0.81400 0.75066 0.55839 0.80667 0.91331 0.89486 0.22285 0.13574 0.12060 1.17437 0.81401 0.74867 0.56638 0.92691 0.85574 0.83616 0.08035 0.17359 0.22616 1.17442 0.81414 0.75505 0.52459 0.79562 0.91157 0.89599 0.22579 0.10868 0.02277 1.17442 0.81413 0.75517 0.52793 0.92516 0.84719 0.83088 0.08585 0.10935 0.16170 1.17442 0.81413 0.75506 0.52614 0.79443 0.89779 0.91134 0.20079 -0.00785 0.16377 1.17441 0.81410 0.75307 0.53637 0.91098 0.85790 0.83531 -0.01052 0.19401 0.18710 1.17442 0.81417 0.75461 0.53730 0.79336 0.91584 0.89349 0.18691 0.13367 0.04322 1.17442 0.81416 0.75470 0.53781 0.93041 0.84674 0.82614 0.12841 0.11080 0.11915 0.51452 0.23330 0.51040 0.32598 0.51045 0.32215 0.51749 0.27474 0.51165 0.27583 0.51390 0.29522 0.51393 0.29610 0.51196 0.28032 0.51313 0.29983 0.51563 0.27072 0.50938 0.25243 0.50036 0.28395 0.50952 0.22677 0.50451 0.24689 0.51300 0.25855 0.51432 0.22892 0.51575 0.24616 0.51579 0.23660 0.51965 0.23923 0.51616 0.25724 0.51612 0.25856 0.51626 0.26033 0.51650 0.26003 0.51603 0.25647 0.51593 0.25594 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 48 O N C 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 H -0.205923 -0.058764 -0.363726 -0.369649 -0.402747 -0.388192 -0.398765 -0.467305 -0.355431 -0.575880 0.211652 0.475248 0.447396 -0.444481 -0.402161 -0.391448 -0.402341 -0.228613 -0.231772 -0.230007 -0.252729 -0.246985 -0.242746 0.252176 0.163621 0.167398 0.207764 0.212521 0.190882 0.189968 0.207713 0.187037 0.213643 0.238191 0.215694 0.263709 0.248594 0.228444 0.256761 0.238083 0.247611 0.241118 0.226599 0.225324 0.223413 0.223476 0.227497 0.228131 0.00000 1.63684698e-02 1.22424779e-01 -1.14394725e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0416 0.3112 -2.9076 2.9245 -129.3562 -129.9329 -138.4424 3.5948 3.9807 -6.1988 3.2210 2.6442 -5.8652 3.5948 3.9807 -6.1988 57.9495 -41.9414 9.3700 7.2862 11.8928 7.6001 26.6871 -22.8195 -12.8096 -2.6539 -10011.5001 -2327.2612 -914.9166 -17.7830 254.3342 -120.9793 -131.7503 159.2976 -116.3038 -2181.9552 -1920.2566 -525.6345 -136.0821 -2.0315 -75.6215 0 -943.9107778 6.143E-9 1.245E-5 2.3947297,1.965933,-4.3606627,2.6726426,2.9595739,-4.6086711 C01 [X(C21H25N1O1)] 0.0163685 0.1224248 -1.1439473 @ -0.000007717 -0.000009927 0.000038412 0.000000530 0.000013759 0.000035808 -0.000007699 -0.000037602 -0.000015106 -0.000018182 0.000004384 -0.000030785 0.000003973 0.000006761 -0.000003451 0.000003486 -0.000001468 -0.000003012 0.000001844 -0.000003847 -0.000000565 0.000036032 -0.000006075 -0.000005054 -0.000009172 -0.000021478 0.000013199 -0.000004866 0.000053951 0.000010911 -0.000007916 -0.000009522 -0.000056728 0.000024069 0.000007794 -0.000041052 0.000020398 -0.000001549 0.000002193 -0.000009863 -0.000014654 0.000009851 -0.000011349 -0.000002259 0.000006007 -0.000006645 0.000026041 0.000029239 -0.000012406 0.000003176 -0.000002656 0.000004246 0.000008053 0.000006296 0.000002084 0.000002847 -0.000000917 -0.000002453 -0.000018941 -0.000005693 0.000001205 0.000006193 0.000002314 0.000005960 0.000005521 -0.000017889 -0.000004118 0.000002620 0.000006515 0.000002953 -0.000001001 0.000001851 0.000003281 0.000009171 0.000003132 -0.000001023 -0.000000090 0.000010949 -0.000000748 -0.000004156 0.000004707 0.000002188 -0.000008217 -0.000001031 -0.000002114 -0.000007852 -0.000002057 -0.000005923 -0.000003248 0.000003742 0.000000179 -0.000003109 -0.000000756 0.000000198 -0.000004107 -0.000001649 -0.000000984 -0.000006516 -0.000000444 -0.000005960 -0.000001466 -0.000002504 -0.000004936 0.000006698 0.000009314 -0.000004075 0.000001982 0.000001139 0.000003333 -0.000016837 0.000003106 -0.000002454 -0.000001867 -0.000003622 0.000003464 -0.000001654 -0.000003116 -0.000001153 0.000003048 0.000000314 0.000001623 0.000001943 -0.000003817 -0.000000817 0.000003357 0.000005775 0.000000815 -0.000002243 -0.000006453 0.000002703 0.000005140 0.000001867 0.000002461 0.000008504 -0.000003560 0.000001290 0.000004213 0.000005460 0.000004015 0.000002375 -0.000003436 0.000000240 0.000002154 0.000003250 282.2307999999998 AuxInfo=1/0/N:22,23,7,18,20,19,21,5,6,14,16,15,17,3,4,10,8,12,13,11,9,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,23.1/rA:48O1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;;s9;s1s8s10;s9;s9;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000013785 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C21H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2307999999998 0 1 AuxInfo=1/0/N:22,23,7,18,20,19,21,5,6,14,16,15,17,3,4,10,8,12,13,11,9,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,23.1/rA:48O1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;;s9;s1s8s10;s9;s9;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6174.inp" -scrdir="/scratch/" chk=000013785-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 000013785 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 16 14 12 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 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 0 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 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 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| 0.000244 0.000059 0.072916 0.024992 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.377920e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1818.9602797598 280 652 280 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 48 48 48 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 0 282.2307999999998 AuxInfo=1/0/N:22,23,7,18,20,19,21,5,6,14,16,15,17,3,4,10,8,12,13,11,9,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,23.1/rA:48O1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;;s9;s1s8s10;s9;s9;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.902205 0.000000 3.105564 1.487941 0.000000 4.353082 1.485739 2.462896 0.000000 4.217069 2.494878 1.541207 2.932443 0.000000 5.227732 2.494394 2.936626 1.541888 2.531635 0.000000 5.376845 2.943997 2.544040 2.540282 1.545517 1.545822 0.000000 2.465753 1.463257 2.464587 2.445869 3.816934 3.805023 4.343497 0.000000 2.933401 5.053486 5.369996 6.281427 6.778503 7.539930 7.805609 3.842754 0.000000 2.438426 3.908152 4.583075 4.993967 5.990171 6.317797 6.811217 2.585142 1.556274 0.000000 1.257885 2.546140 3.141979 3.834631 4.485671 5.007832 5.382504 1.531918 2.570950 1.536064 0.000000 3.497381 5.215862 5.203935 6.406404 6.662531 7.664636 7.703072 4.081943 1.539963 2.536242 3.133075 0.000000 4.327695 6.423459 6.865336 7.559160 8.276640 8.875178 9.254685 5.125051 1.533825 2.582228 3.925734 2.548945 0.000000 3.389271 5.122044 4.716122 6.404341 6.044134 7.472629 7.235144 4.316598 2.565834 3.430115 3.421550 1.418527 3.753240 0.000000 5.185456 7.570738 7.848692 8.796766 9.208425 10.049305 10.310854 6.356800 2.540920 3.872891 5.045402 3.214587 1.420338 4.146825 0.000000 4.736174 5.962507 6.007345 6.946436 7.516454 8.307991 8.392001 4.731261 2.577323 3.316619 4.119371 1.419209 3.027059 2.440667 3.686589 0.000000 5.152492 6.836373 7.515000 7.774691 8.949687 9.173675 9.751379 5.442036 2.596963 2.969560 4.492057 3.566349 1.417612 4.912318 2.434741 3.643020 0.000000 4.562819 5.789927 5.137546 6.936144 6.383897 7.943888 7.511003 5.122506 3.871117 4.641643 4.543095 2.462045 4.922347 1.413986 5.216593 2.821755 5.995451 0.000000 6.519281 8.849765 9.209132 10.017329 10.580017 11.308132 11.645249 7.583502 3.852328 5.030954 6.320729 4.498748 2.465644 5.485405 1.410468 4.694517 2.819487 6.450598 0.000000 5.634728 6.543069 6.342158 7.437092 7.791200 8.732189 8.629423 5.473887 3.877125 4.555903 5.087350 2.460951 4.392231 2.820809 4.858239 1.412362 5.006210 2.443011 5.792494 0.000000 6.496116 8.232169 8.929258 9.134015 10.358724 10.539247 11.155385 6.836169 3.891610 4.374507 5.890406 4.759078 2.464433 6.088508 2.815545 4.661683 1.414950 7.099033 2.440776 5.918837 0.000000 5.568055 6.468775 5.950446 7.435368 7.270507 8.563639 8.215172 5.651804 4.389106 5.108276 5.270219 2.849703 5.186170 2.451005 5.521349 2.451418 6.039859 1.413507 6.589399 1.414906 7.032459 0.000000 7.090420 9.147530 9.696768 10.173706 11.107228 11.535861 12.035701 7.796137 4.388374 5.239633 6.683864 5.145926 2.855519 6.335321 2.448853 5.116449 2.451721 7.302205 1.415532 6.272794 1.412062 7.280843 0.000000 2.369886 2.108717 1.101511 3.400650 2.180001 3.924057 3.499245 2.648461 4.712665 4.178625 2.740615 4.552237 6.237575 3.917803 7.091309 5.532103 7.050829 4.453980 8.480120 5.922990 8.449658 5.452759 9.089555 0.000000 3.804578 2.154420 1.123721 2.756936 2.186252 3.365050 2.834606 2.784550 5.579785 4.875038 3.622123 5.130448 7.057978 4.615366 8.048961 5.712729 7.679944 4.759031 9.397752 5.827904 9.086361 5.384299 9.867101 1.801598 0.000000 4.932208 2.163056 2.767194 1.123831 3.362396 2.182197 2.826924 2.781186 6.513819 5.294238 4.276559 6.412250 7.778461 6.412808 9.030572 6.749934 7.959336 6.749128 10.240185 7.067556 9.310133 7.069602 10.370996 3.761682 2.584852 0.000000 4.645297 2.115332 3.409067 1.107062 3.930282 2.183305 3.501316 2.623631 6.355103 4.920757 3.976148 6.677940 7.485658 6.888856 8.791379 7.168000 7.517379 7.547010 9.924468 7.799812 8.816103 7.980192 9.941335 4.211972 3.755035 1.797352 0.000000 4.042940 2.767207 2.164601 3.350207 1.106755 2.818123 2.183098 4.086232 6.845044 6.056091 4.521213 6.939477 8.307311 6.346501 9.192882 7.936099 9.002575 6.865401 10.549749 8.355906 10.387598 7.870035 11.098411 2.466105 3.092376 4.051909 4.163297 0.000000 4.767998 3.444314 2.173111 3.928720 1.107077 3.500827 2.195925 4.626820 7.228933 6.635007 5.157107 6.932903 8.756883 6.113518 9.581482 7.780605 9.544786 6.259920 10.979349 7.895551 10.950953 7.188957 11.610378 2.522447 2.483768 4.170689 4.972883 1.787066 0.000000 6.258411 3.444861 3.935951 2.175798 3.502180 1.107253 2.198137 4.611268 8.428580 7.139784 5.927668 8.532801 9.714473 8.404905 10.940582 9.063092 9.904903 8.814936 12.165386 9.442272 11.244287 9.326322 12.309532 4.969916 4.178196 2.479909 2.519880 3.840956 4.358733 0.000000 5.126187 2.761096 3.345277 2.166648 2.812022 1.107063 2.180780 4.069635 7.628144 6.390146 5.057231 7.943918 8.925786 7.772390 10.067658 8.718587 9.231057 8.393460 11.307885 9.274533 10.571602 9.126370 11.542427 4.144793 4.047015 3.090857 2.477683 2.646274 3.835393 1.789079 0.000000 5.881462 3.371771 2.832288 2.826067 2.181437 2.181498 1.110236 4.596781 8.044635 7.093910 5.751787 7.753276 9.493373 7.269151 10.562986 8.284974 9.969832 7.357427 11.894813 8.360931 11.373696 7.916176 12.270344 3.843175 2.665378 2.653800 3.839086 3.095438 2.499707 2.503423 3.094025 0.000000 6.214788 3.941374 3.508232 3.504408 2.195322 2.193248 1.106492 5.378560 8.781010 7.804934 6.341971 8.709615 10.236973 8.172869 11.258903 9.447994 10.760018 8.431963 12.601907 9.671643 12.160929 9.191495 13.021914 4.346412 3.849649 3.839777 4.347984 2.509006 2.560678 2.558208 2.506168 1.781913 0.000000 3.190288 2.107611 3.409942 2.561486 4.601334 3.995454 4.870656 1.110036 4.200533 2.716253 2.134836 4.666514 5.251085 5.155566 6.583990 5.171862 5.284925 6.018394 7.690055 6.029335 6.612110 6.414932 7.708137 3.702513 3.726144 2.941756 2.252070 4.791495 5.515489 4.632940 4.179769 5.150376 5.869345 0.000000 3.123941 2.174889 2.739209 2.881050 4.207816 4.306205 4.671342 1.128589 3.845666 2.795011 2.128145 3.700076 5.105477 3.957705 6.331644 4.076419 5.409706 4.532630 7.545832 4.633701 6.791873 4.845141 7.750137 2.957019 2.589537 2.761553 3.180219 4.714139 4.856577 5.005149 4.801896 4.659541 5.764911 1.775911 0.000000 2.505705 5.109300 5.295864 6.466469 6.570188 7.569494 7.739248 4.122379 1.107712 2.140475 2.648058 2.148249 2.151822 2.616111 2.710996 3.439705 3.369181 4.022911 4.078710 4.600450 4.546088 4.837747 4.835321 4.483115 5.666786 6.834029 6.608986 6.495642 6.968140 8.537398 7.543372 8.088228 8.637183 4.597639 4.328792 0.000000 2.852081 4.352165 5.230531 5.351099 6.518498 6.616328 7.280606 3.133907 2.188316 1.110537 2.134981 3.491760 2.725316 4.408579 3.992629 4.247770 2.821191 5.686348 4.985722 5.560166 4.107838 6.175862 5.038699 4.861849 5.672427 5.801417 5.084871 6.432410 7.258282 7.409310 6.531314 7.680036 8.220144 2.956008 3.596150 2.545065 0.000000 3.313017 4.057093 4.818873 4.895880 6.288453 6.349233 6.921906 2.600597 2.212373 1.106221 2.177369 2.752794 2.956751 3.804716 4.338645 3.051211 2.969761 4.797408 5.369802 4.221487 4.338884 4.973406 5.376005 4.614071 4.906987 5.000172 4.751452 6.508520 6.954610 7.050388 6.565544 7.066155 7.970896 2.524510 2.475202 3.075337 1.785951 0.000000 2.807805 4.902739 4.416193 6.299937 5.601593 7.219924 6.926436 4.299103 2.755159 3.542122 3.234999 2.175772 4.045208 1.096520 4.361262 3.433778 5.297467 2.180261 5.750355 3.917320 6.493428 3.444041 6.690288 3.455465 4.541975 6.474720 6.817753 5.747838 5.649524 8.225323 7.394449 7.101567 7.785882 5.198934 4.202554 2.360622 4.387194 4.176892 0.000000 5.025801 7.588577 7.672992 8.909272 8.965257 10.070783 10.178736 6.501993 2.716104 4.207828 5.117085 3.134754 2.176326 3.707493 1.097117 3.833534 3.428863 4.739146 2.174647 4.838658 3.912648 5.230579 3.441285 6.811381 7.885710 9.159169 9.026162 8.930626 9.230076 11.019842 10.083611 10.439974 11.085976 6.894917 6.484914 2.544536 4.461542 4.809813 3.782477 0.000000 5.244196 6.397487 6.664690 7.278172 8.199582 8.720305 8.975968 5.041870 2.779836 3.363536 4.472644 2.179672 2.753753 3.435620 3.535099 1.096643 2.959467 3.918143 4.310639 2.175828 3.852181 3.442551 4.449973 6.268611 6.408844 7.087225 7.341126 8.588294 8.569355 9.414897 9.105059 8.886929 10.052967 5.256137 4.427874 3.802405 4.112337 2.900380 4.341006 3.982424 0.000000 4.983621 6.243583 7.074017 7.032717 8.505949 8.469673 9.163561 4.821325 2.828507 2.608919 4.117012 3.773291 2.184248 5.130023 3.435039 3.779188 1.095554 6.187269 3.914883 5.120188 2.168130 6.188473 3.435508 6.757382 7.222660 7.193412 6.683660 8.597195 9.183177 9.126166 8.555401 9.363829 10.184281 4.498044 4.794094 3.704573 2.399328 2.328695 5.535287 4.343983 3.051479 0.000000 4.944677 6.085369 5.189305 7.236653 6.240100 8.069795 7.435817 5.659622 4.741707 5.468859 5.131934 3.451102 5.859109 2.176862 6.061016 3.917778 7.000405 1.096048 7.309909 3.438486 8.110120 2.179788 8.251900 4.465609 4.804804 7.062504 7.964583 6.727558 5.932632 8.961501 8.519793 7.268566 8.267945 6.647927 5.136034 4.702924 6.491571 5.711640 2.506615 5.450007 5.014122 7.202050 0.000000 7.273715 9.736155 10.000092 10.957028 11.334441 12.208331 12.470781 8.518965 4.715453 5.997338 7.201373 5.235025 3.454243 6.052031 2.174716 5.450518 3.915416 6.930299 1.095953 6.411793 3.436006 7.095986 2.181192 9.204401 10.193461 11.189391 10.909972 11.278588 11.667681 13.098354 12.190989 12.728239 13.404263 8.689119 8.480848 4.787830 5.973130 6.393260 6.262465 2.500495 5.165217 5.010830 7.704269 0.000000 6.628224 7.322153 7.181864 8.077642 8.630503 9.412081 9.352872 6.221339 4.752298 5.342176 5.975056 3.450977 5.055374 3.916978 5.505698 2.176390 5.446342 3.437507 6.252575 1.096201 6.201181 2.179761 6.575244 6.863034 6.577372 7.600790 8.391222 9.256498 8.742818 10.038531 10.018192 8.997774 10.409699 6.669825 5.298117 5.567311 6.297251 4.839099 5.013494 5.602917 2.501766 5.516530 4.346415 6.858053 0.000000 7.236636 8.718081 9.537079 9.483244 10.964141 10.914679 11.645863 7.306286 4.772265 4.997370 6.519335 5.629300 3.452597 7.003265 3.911662 5.399156 2.177605 7.978612 3.436453 6.612917 1.096139 7.815491 2.177772 9.154016 9.677176 9.634329 9.057714 11.007174 11.619652 11.539938 10.951553 11.849372 12.657977 6.931759 7.257443 5.486285 4.633224 4.801051 7.443774 5.008769 4.472981 2.488083 9.017202 4.345485 6.773210 0.000000 6.524307 7.200249 6.555676 8.071084 7.777827 9.128916 8.661017 6.494464 5.484987 6.163843 6.247265 3.945603 6.249446 3.445242 6.522073 3.444998 7.066390 2.181994 7.525144 2.182871 8.004438 1.095907 8.216331 6.128244 5.863803 7.600580 8.683634 8.462442 7.579381 9.840201 9.769510 8.248515 9.601938 7.277615 5.620952 5.912071 7.242744 5.972655 4.350830 6.196943 4.347649 7.202428 2.515108 7.966277 2.513817 8.757494 0.000000 8.167091 10.211679 10.786568 11.208041 12.196298 12.579228 13.111184 8.851588 5.484016 6.305293 7.760679 6.203650 3.951252 7.380348 3.442960 6.086814 3.446063 8.296355 2.183996 7.168857 2.181173 8.208572 1.095736 10.184368 10.951587 11.399267 10.934997 12.176963 12.705505 13.333343 12.573612 13.344769 14.097817 8.715437 8.800193 5.907755 6.050031 6.400571 7.745282 4.347378 5.369607 4.339305 9.240912 2.516966 7.373583 2.513366 9.098361 0.000000 C21H25NO 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 0 282.2307999999998 AuxInfo=1/0/N:22,23,7,18,20,19,21,5,6,14,16,15,17,3,4,10,8,12,13,11,9,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,23.1/rA:48O1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;;s9;s1s8s10;s9;s9;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4535337 0.1228856 0.1070603 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= 17766 NPrTT= 89811 LenC2= 15041 LenP2D= 46632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.70D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 263 263 265 266 266 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -943.507271129411 -943.552670130149 -0.045399000738 -943.791141622354 -0.238471492205 -942.876488590832 0.914653031522 -943.817472940241 -0.940984349409 -943.910728291027 -0.093255350786 -943.910701416930 0.000026874097 -943.910817871488 -0.000116454558 -943.910828403197 -0.000010531709 -943.910679242342 0.000149160855 -943.910678761116 0.000000481227 -943.910679720524 -0.000000959409 -943.910679834044 -0.000000113520 -943.910679882194 -0.000000048150 -943.910679885156 -0.000000002962 -943.910679885298 -0.000000000142 -943.910679885314 -0.000000000016 -943.910679885 17 9.389019968654e+02 -5.831544962090e+03 2.129772005579e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189024. IVT= 257674 IEndB= 257674 NGot= 939524096 MDV= 165428953 LenX= 165428953 LenY= 165350112 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= 39340 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523332 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784945460. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 3.23D+02 7.21D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 8.56D+01 1.88D+00. 144 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 2.23D-01 4.12D-02. 144 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 5.91D-05 5.86D-04. 82 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 1.73D-08 1.62D-05. 3 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 2.49D-12 1.01D-07. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 1.12D-15 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 664 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.255 -25.946 215.767 9.442 -15.181 191.022 393.505 -48.772 383.412 35.406 -43.367 407.667 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5371S 2017-04-20T18:08:46.000+02:00 -18.75763 -13.98644 -9.99091 -9.93212 -9.91817 -9.91643 -9.91545 -9.91412 -9.91133 -9.90725 -9.90622 -9.90568 -9.90539 -9.90504 -9.90454 -9.90425 -9.90421 -9.90279 -9.90186 -9.90082 -9.88637 -9.88547 -9.88174 -0.95445 -0.84048 -0.78709 -0.77124 -0.73453 -0.71829 -0.68213 -0.67435 -0.67232 -0.67185 -0.66965 -0.64120 -0.59302 -0.55611 -0.55481 -0.54774 -0.54098 -0.53712 -0.51119 -0.48607 -0.47492 -0.46378 -0.45520 -0.43591 -0.43162 -0.42071 -0.41116 -0.40645 -0.40231 -0.39927 -0.39356 -0.38825 -0.38157 -0.37266 -0.37195 -0.36755 -0.36361 -0.35754 -0.34870 -0.34245 -0.34175 -0.32800 -0.32314 -0.32050 -0.31416 -0.31028 -0.30384 -0.29539 -0.29436 -0.29039 -0.28704 -0.27578 -0.26873 -0.26567 -0.22738 -0.22599 -0.22358 -0.21208 -0.20185 -0.16168 -0.06586 -0.04189 -0.03873 -0.03703 -0.02918 0.07345 0.08017 0.08760 0.08910 0.09632 0.09958 0.10285 0.10533 0.10894 0.11146 0.11947 0.12787 0.13024 0.13093 0.13586 0.13749 0.14034 0.14329 0.14675 0.15489 0.15829 0.15937 0.16299 0.16573 0.16858 0.17796 0.18128 0.19169 0.19515 0.19968 0.20384 0.20552 0.20663 0.21186 0.21397 0.21582 0.22085 0.23170 0.23423 0.23852 0.24124 0.25084 0.25486 0.25731 0.26485 0.26717 0.27775 0.28231 0.28628 0.29074 0.29583 0.30156 0.31001 0.31230 0.32075 0.32610 0.32963 0.34119 0.34236 0.34657 0.35102 0.35579 0.35669 0.36038 0.36179 0.36687 0.36997 0.37617 0.38234 0.38423 0.39127 0.39454 0.39861 0.40558 0.40921 0.41718 0.42375 0.42737 0.42803 0.42962 0.43746 0.44067 0.44241 0.45281 0.45610 0.46956 0.47489 0.47592 0.48587 0.49030 0.49274 0.49859 0.51199 0.52370 0.52696 0.53339 0.55797 0.56237 0.57707 0.58113 0.59673 0.60669 0.61565 0.62370 0.62660 0.63040 0.65072 0.65678 0.66560 0.67757 0.68837 0.69914 0.72569 0.74448 0.75010 0.77854 0.80963 0.82825 0.84013 0.84834 0.85399 0.88297 0.88866 0.90670 0.91457 0.91758 0.93030 0.93768 0.94678 0.95261 0.96788 0.97630 0.98353 1.00166 1.00930 1.02105 1.02176 1.03706 1.04255 1.04995 1.06843 1.07193 1.10432 1.11433 1.11713 1.12792 1.14011 1.14466 1.15483 1.15889 1.16917 1.18972 1.19531 1.20925 1.21453 1.23272 1.27246 1.28003 1.31055 1.35231 1.36364 1.40391 1.41606 1.45302 1.46745 1.49771 1.53907 1.59050 1.71177 22.29563 22.38744 22.47210 22.51022 22.54612 22.55753 22.56159 22.57275 22.59306 22.60055 22.63564 22.64105 22.65149 22.67430 22.67629 22.68220 22.68635 22.69688 22.73060 22.77789 22.78990 31.55940 41.55731 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 48 O N C 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 H -0.205926 -0.058720 -0.363957 -0.369470 -0.402750 -0.388419 -0.398485 -0.467433 -0.355707 -0.575861 0.211759 0.475745 0.447677 -0.444694 -0.402255 -0.391663 -0.402372 -0.228580 -0.231767 -0.229982 -0.252767 -0.246989 -0.242735 0.252256 0.163665 0.167358 0.207761 0.212498 0.190875 0.189970 0.207753 0.186975 0.213601 0.238216 0.215713 0.263733 0.248556 0.228417 0.256866 0.238077 0.247576 0.241088 0.226604 0.225314 0.223386 0.223488 0.227488 0.228120 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 C C C C C C C C C C C C C C C C C C C C C -0.205926 -0.058720 0.051965 0.005649 0.000622 0.009304 0.002091 -0.013504 -0.091974 -0.098889 0.211759 0.475745 0.447677 -0.187828 -0.164178 -0.144087 -0.161285 -0.001977 -0.006453 -0.006596 -0.029280 -0.019501 -0.014615 0.00000 6.38365645e-02 7.14796053e-02 1.14680359e+00 2.68255021e+02 -2.59459987e+01 2.15766766e+02 9.44218343e+00 -1.51812815e+01 1.91022093e+02 -10.5532 -8.4992 -5.3272 -1.3111 -0.0007 -0.0006 0.0005 18.1772 24.2750 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.7035 18.0251 23.9049 35.8231 40.9582 55.7614 65.4285 94.1685 112.5718 140.9758 172.1358 207.7269 217.8798 231.6030 242.1017 281.0522 293.2348 302.6514 313.9522 375.4297 397.5293 400.9587 405.4182 443.9841 451.1225 467.4663 480.2278 538.6916 556.3569 580.5745 610.4355 615.9148 624.4676 682.8785 704.5241 707.9242 735.2050 761.6357 767.4748 777.7088 804.6153 818.0735 845.0505 852.5049 855.2843 857.0616 858.5891 892.9827 919.7656 924.8326 941.8989 957.5128 976.1436 978.9657 985.8167 987.9769 991.4687 994.2911 994.9240 996.1045 1017.5090 1027.9755 1033.4257 1051.2379 1067.4353 1078.3629 1081.4770 1099.7331 1117.1073 1127.9739 1150.9374 1156.7288 1170.8369 1171.5265 1172.4353 1188.8547 1192.6279 1192.8868 1206.2667 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