Gaussian 09 GINC-KIMIK2079 CBGUSER 000219067 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 333.23130319999973 0 1 AuxInfo=1/0/N:22,18,19,23,24,12,8,13,9,7,10,21,25,20,17,14,11,26,16,15,1,6,4,5,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,26.1/rA:50FO1ONNN2CCCCC3C3CC3C3C3C3C3C3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s7;s4;s4;s8;s9s11;s10;s11;s2s13;s15;s5s16;s14;s14;s6s16;s5;s17;s18;s19;s3s21;s1s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s18;s19;s20;s21;s21;s22;s22;s22;s23;s24;s25;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30056.inp" -scrdir="/scratch/" chk=000219067.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219067 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 19 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 1 1 1 18.9984033 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 1.0078250 1.0078250 1.0078250 1 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 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 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 R51 R52 1 2 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 15 16 16 17 18 18 19 19 20 21 21 21 22 22 22 23 23 24 24 25 25 26 15 25 50 7 9 10 6 17 21 20 8 27 28 11 29 30 12 31 32 13 33 34 12 14 35 15 36 37 18 19 16 17 20 22 23 38 24 39 40 25 41 42 43 44 45 26 46 26 47 48 49 1.3353 1.2195 1.4249 0.9907 1.499 1.5021 1.4986 1.3756 1.3951 1.4772 1.3543 1.5381 1.1117 1.111 1.5029 1.1065 1.1129 1.5014 1.1164 1.1157 1.5374 1.1114 1.1145 1.3399 1.4803 1.0888 1.5119 1.1133 1.1077 1.4048 1.4046 1.4625 1.4128 1.4359 1.4705 1.3966 1.0906 1.3966 1.0901 1.0794 1.5417 1.1115 1.1209 1.0996 1.0988 1.1168 1.3978 1.0886 1.398 1.0886 1.1057 1.1079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A91 A92 25 7 7 9 6 6 17 5 4 4 4 8 8 27 7 7 7 11 11 29 4 4 4 12 12 31 4 4 4 13 13 33 8 8 12 9 9 11 10 10 10 15 15 36 11 11 18 2 2 13 15 15 17 5 5 16 14 14 23 14 14 24 6 6 16 5 5 5 25 25 41 17 17 17 43 43 44 18 18 26 19 19 26 3 3 3 21 21 48 1 1 23 3 4 4 4 5 5 5 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 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 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 50 9 10 10 17 21 21 20 8 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 12 14 14 11 35 35 15 36 37 36 37 37 18 19 19 13 16 16 17 20 20 16 22 22 23 38 38 24 39 39 16 40 40 25 41 42 41 42 42 43 44 45 44 45 45 26 46 46 26 47 47 21 48 49 48 49 49 23 24 24 110.2188 111.6735 110.8455 110.8526 111.7335 119.5553 128.7017 106.3157 109.0012 108.1116 112.9513 109.5059 109.9132 107.2896 111.1133 109.9078 109.6534 111.462 108.3913 106.1695 113.4919 106.0247 112.6803 108.9123 108.5772 106.8682 108.6572 113.8019 109.6761 110.02 108.7365 105.8287 121.4296 116.3766 122.1816 123.3521 114.5879 122.0589 111.5644 109.1511 110.6569 110.0569 110.0876 105.1247 119.8617 120.0497 120.0884 121.8119 121.9005 116.2875 125.8755 128.2863 105.838 105.7969 124.6065 129.5954 120.4692 119.6706 119.86 120.463 119.7666 119.7696 110.3141 122.3846 127.301 111.4906 109.3531 108.973 111.0859 108.6776 107.1386 112.7151 112.9309 109.6369 108.463 106.1962 106.5001 117.8992 120.8111 121.2897 117.9081 120.824 121.2679 110.5766 109.6251 103.0583 112.2824 111.1222 109.7857 118.4249 118.4033 123.1719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 50 50 50 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 17 21 6 6 21 21 6 6 6 17 17 17 5 5 4 4 4 27 27 27 28 28 28 7 7 29 29 30 30 4 4 31 31 32 32 4 4 4 33 33 33 34 34 34 8 8 14 14 8 8 12 12 10 10 36 36 37 37 11 11 19 19 11 11 18 18 2 2 13 13 15 15 20 20 15 15 17 17 5 5 5 16 16 16 14 14 38 38 14 14 39 39 5 5 5 41 41 41 42 42 42 18 18 46 46 19 19 47 47 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 6 6 17 17 17 17 21 21 21 21 21 21 20 20 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 21 48 49 8 27 28 8 27 28 12 31 32 12 31 32 13 33 34 13 33 34 20 20 16 22 16 22 25 41 42 25 41 42 16 40 11 29 30 11 29 30 11 29 30 12 14 12 14 12 14 11 35 11 35 11 35 15 36 37 15 36 37 15 36 37 9 35 9 35 18 19 18 19 2 16 2 16 2 16 23 38 23 38 24 39 24 39 17 20 17 20 5 22 5 22 6 40 6 40 43 44 45 43 44 45 26 46 26 46 26 47 26 47 3 48 49 3 48 49 3 48 49 1 24 1 24 1 23 1 23 -59.9849 64.3377 -178.8144 -62.239 178.8019 60.2416 173.6223 54.6632 -63.8971 39.9807 159.4881 -83.9456 164.1154 -76.3772 40.1891 -154.574 82.4791 -35.8367 80.8203 -42.1266 -160.4425 0.4199 179.3955 -0.3953 179.9696 -179.2535 1.1114 -64.0785 172.6853 55.8754 114.7023 -8.534 -125.3439 -0.2734 179.5496 52.6066 176.4537 -67.1974 170.6917 -65.4612 50.8878 -71.684 52.1631 168.512 -23.1093 158.132 -146.0665 35.1748 97.4429 -81.3158 -9.0939 171.271 -126.9396 53.4252 117.0367 -62.5984 170.1017 48.2571 -66.9639 -64.7018 173.4537 58.2326 50.7747 -71.0699 173.709 1.0435 -179.3479 179.7295 -0.662 108.0003 -71.8354 -70.7482 109.4162 0.2114 -179.8848 121.5312 -58.565 -123.0473 56.8565 -179.7252 0.1317 0.1104 179.9673 179.8653 -0.4748 0.03 179.6899 0.0636 -179.7638 -179.8401 0.3325 -179.6497 -0.0394 0.2094 179.8197 179.8928 0.0807 0.0382 -179.7739 62.8365 -60.5221 -179.1018 -116.7079 119.9335 1.3538 -0.1366 179.8704 -179.9933 0.0137 -0.1353 179.8253 -179.7952 0.1654 87.8419 -34.9463 -158.3455 -149.9145 87.2973 -36.1019 -32.2861 -155.0743 81.5265 -179.9541 0.027 0.0389 -179.9801 -179.9104 0.1085 0.1292 -179.8519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 284 300 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 50 50 50 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= 20910 NPrTT= 106648 LenC2= 14843 LenP2D= 45545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 7.10D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00211 0.00278 0.00329 0.00439 0.00577 0.00619 0.00755 0.00838 0.01255 0.01279 0.01292 0.01332 0.01590 0.01619 0.01698 0.01736 0.01825 0.01978 0.02029 0.02072 0.02085 0.02110 0.02120 0.02123 0.02127 0.02132 0.02481 0.03312 0.03405 0.03992 0.04077 0.04234 0.04319 0.04521 0.04583 0.05146 0.05280 0.05395 0.05422 0.05480 0.05876 0.05967 0.06221 0.06564 0.07364 0.07581 0.08518 0.08953 0.09161 0.09209 0.09261 0.09432 0.10004 0.10276 0.11667 0.12145 0.12762 0.12828 0.13140 0.14458 0.14735 0.15552 0.15716 0.15995 0.15999 0.16005 0.16016 0.16029 0.16060 0.16150 0.17817 0.19059 0.20063 0.21158 0.21881 0.21986 0.22448 0.22618 0.22777 0.23434 0.24047 0.24196 0.24768 0.24904 0.24991 0.25033 0.25256 0.25317 0.25980 0.27860 0.28485 0.28515 0.29170 0.29893 0.30762 0.31180 0.31585 0.31809 0.31924 0.31953 0.32102 0.32151 0.32193 0.32272 0.32305 0.32371 0.32422 0.32473 0.32645 0.32724 0.32841 0.32885 0.33006 0.33190 0.33536 0.33742 0.33834 0.34746 0.34810 0.34941 0.34974 0.34998 0.35153 0.36079 0.36262 0.37320 0.37920 0.40770 0.41566 0.41738 0.42511 0.43922 0.45212 0.45456 0.45760 0.46073 0.47890 0.50821 0.51663 0.53497 0.54618 0.55240 0.90459 RFO step: Lambda=-2.07932705D-08. 1 2 3 0.00361315 0.00000504 0.00000000 0.00000285 0.00000002 0.00000002 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 R51 R52 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 A91 A92 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 2.66654 2.40495 2.75146 1.89801 2.80213 2.79727 2.79961 2.66115 2.60419 2.79166 2.56051 2.90946 2.08842 2.11882 2.88067 2.09212 2.09337 2.85598 2.09553 2.12849 2.90742 2.11597 2.08627 2.58058 2.82085 2.07516 2.89702 2.09695 2.09357 2.69521 2.69084 2.78856 2.69381 2.71266 2.83549 2.66321 2.06883 2.66706 2.06797 2.05657 2.91983 2.08616 2.09080 2.08994 2.09147 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0.00008 0.00011 0.00018 0.00016 0.00019 -0.00004 -0.00004 -0.00001 0.00000 0.00005 0.00004 0.00007 0.00006 2.66650 2.40499 2.75142 1.89808 2.80219 2.79732 2.79967 2.66113 2.60420 2.79170 2.56054 2.90943 2.08842 2.11880 2.88073 2.09210 2.09336 2.85595 2.09554 2.12849 2.90737 2.11601 2.08626 2.58057 2.82086 2.07516 2.89709 2.09699 2.09349 2.69518 2.69086 2.78852 2.69385 2.71265 2.83554 2.66321 2.06882 2.66709 2.06796 2.05657 2.91988 2.08616 2.09076 2.08991 2.09148 2.07864 2.65628 2.06725 2.65312 2.06710 2.10157 2.08567 1.84427 1.93633 1.96469 1.96930 1.96350 2.06441 2.25490 1.82167 1.92914 1.88991 1.94684 1.91687 1.90667 1.87345 1.95192 1.89377 1.91490 1.93437 1.90701 1.85956 1.97420 1.90323 1.94118 1.89402 1.89903 1.84733 1.95364 1.95756 1.89192 1.90924 1.89078 1.85693 2.07859 2.08166 2.12286 2.16941 2.01447 2.09922 1.96904 1.89605 1.94715 1.89951 1.89451 1.85355 2.10679 2.12390 2.05247 2.11202 2.12850 2.04261 2.21732 2.23037 1.83549 1.85113 2.15341 2.27865 2.12455 2.08183 2.07633 2.12322 2.09512 2.06462 1.95298 2.08049 2.24971 1.94395 1.88304 1.90359 1.93444 1.89971 1.89842 1.94946 1.94825 1.89197 1.87943 1.90062 1.89291 2.06400 2.12361 2.09543 2.06528 2.12231 2.09559 1.95511 1.95240 1.85415 1.90682 1.89801 1.89517 2.07274 2.07379 2.13659 -0.91503 1.23279 -2.98518 -1.11989 3.06286 1.00511 2.93767 0.83724 -1.22051 0.75323 2.86236 -1.39007 2.97633 -1.19773 0.83303 -2.89478 1.23465 -0.81036 1.18036 -0.97340 -3.01841 -0.00587 -3.12098 0.00492 -3.13845 3.11641 -0.02696 -0.71748 -2.84423 1.37961 2.45569 0.32895 -1.73040 0.00447 -3.14106 0.86769 3.00668 -1.25130 2.95191 -1.19229 0.83292 -1.28082 0.85817 2.88337 -0.28828 2.86605 -2.40394 0.75039 1.83527 -1.29359 -0.17010 2.98536 -2.28445 0.87102 1.99643 -1.13130 2.92562 0.81789 -1.21951 -1.17681 2.99865 0.96125 0.84053 -1.26719 2.97859 -0.05921 3.06788 3.06933 -0.08676 2.59643 -0.53817 -0.53209 2.61650 -0.09192 3.06100 2.01383 -1.11644 -2.25919 0.89372 3.12450 -0.05044 -0.02380 3.08444 -3.12646 -0.00806 0.02192 3.14032 0.00063 -3.13599 3.13078 -0.00583 -3.13946 0.00409 -0.00194 -3.14158 3.13579 -0.00138 -0.00169 -3.13886 1.01190 -1.09340 3.10598 -2.13195 2.04594 -0.03787 0.01012 3.13371 -3.09823 0.02536 -0.00648 3.13113 -3.12527 0.01234 1.20239 -0.97097 -3.03679 -2.98413 1.12569 -0.94013 -0.89699 -3.07035 1.14701 3.13576 0.00647 0.01187 -3.11743 -3.13754 -0.00825 0.00797 3.13726 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.015075 0.003613 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.018922e-07 Optimization completed on the basis of negligible forces. -- 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 R51 R52 1 2 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 15 16 16 17 18 18 19 19 20 21 21 21 22 22 22 23 23 24 24 25 25 26 15 25 50 7 9 10 6 17 21 20 8 27 28 11 29 30 12 31 32 13 33 34 12 14 35 15 36 37 18 19 16 17 20 22 23 38 24 39 40 25 41 42 43 44 45 26 46 26 47 48 49 1.4111 1.2726 1.456 1.0044 1.4828 1.4803 1.4815 1.4082 1.3781 1.4773 1.355 1.5396 1.1051 1.1212 1.5244 1.1071 1.1078 1.5113 1.1089 1.1264 1.5385 1.1197 1.104 1.3656 1.4927 1.0981 1.533 1.1097 1.1079 1.4262 1.4239 1.4756 1.4255 1.4355 1.5005 1.4093 1.0948 1.4113 1.0943 1.0883 1.5451 1.1039 1.1064 1.106 1.1068 1.1 1.4056 1.0939 1.404 1.0939 1.1121 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A91 A92 25 7 7 9 6 6 17 5 4 4 4 8 8 27 7 7 7 11 11 29 4 4 4 12 12 31 4 4 4 13 13 33 8 8 12 9 9 11 10 10 10 15 15 36 11 11 18 2 2 13 15 15 17 5 5 16 14 14 23 14 14 24 6 6 16 5 5 5 25 25 41 17 17 17 43 43 44 18 18 26 19 19 26 3 3 3 21 21 48 1 1 23 3 4 4 4 5 5 5 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 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 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 50 9 10 10 17 21 21 20 8 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 12 14 14 11 35 35 15 36 37 36 37 37 18 19 19 13 16 16 17 20 20 16 22 22 23 38 38 24 39 39 16 40 40 25 41 42 41 42 42 43 44 45 44 45 45 26 46 46 26 47 47 21 48 49 48 49 49 23 24 24 105.6649 110.9425 112.5856 112.8325 112.5007 118.2845 129.1929 104.3719 110.5308 108.2872 111.5476 109.8259 109.2429 107.3407 111.8386 108.502 109.7184 110.8296 109.2645 106.5438 113.1109 109.0501 111.2183 108.5201 108.8087 105.8442 111.9271 112.1633 108.4014 109.3951 108.3367 106.3904 119.0993 119.2711 121.6253 124.2932 115.427 120.275 112.822 108.635 111.5579 108.8506 108.5366 106.1963 120.7034 121.6953 117.6001 121.011 121.9566 117.0292 127.0486 127.7862 105.1648 106.0625 123.3852 130.5523 121.7273 119.2755 118.9702 121.6494 120.0407 118.297 111.8991 119.206 128.8945 111.3804 107.8864 109.0733 110.8343 108.8479 108.7668 111.6935 111.6348 108.4022 107.6813 108.8845 108.4651 118.2568 121.674 120.0612 118.3325 121.6018 120.0653 112.0191 111.8623 106.234 109.2547 108.7494 108.5848 118.7606 118.8165 122.4193 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 50 50 50 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 17 21 6 6 21 21 6 6 6 17 17 17 5 5 4 4 4 27 27 27 28 28 28 7 7 29 29 30 30 4 4 31 31 32 32 4 4 4 33 33 33 34 34 34 8 8 14 14 8 8 12 12 10 10 36 36 37 37 11 11 19 19 11 11 18 18 2 2 13 13 15 15 20 20 15 15 17 17 5 5 5 16 16 16 14 14 38 38 14 14 39 39 5 5 5 41 41 41 42 42 42 18 18 46 46 19 19 47 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 25 25 25 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 6 6 17 17 17 17 21 21 21 21 21 21 20 20 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 21 48 49 8 27 28 8 27 28 12 31 32 12 31 32 13 33 34 13 33 34 20 20 16 22 16 22 25 41 42 25 41 42 16 40 11 29 30 11 29 30 11 29 30 12 14 12 14 12 14 11 35 11 35 11 35 15 36 37 15 36 37 15 36 37 9 35 9 35 18 19 18 19 2 16 2 16 2 16 23 38 23 38 24 39 24 39 17 20 17 20 5 22 5 22 6 40 6 40 43 44 45 43 44 45 26 46 26 46 26 47 26 47 3 48 49 3 48 49 3 48 49 1 24 1 24 1 23 1 -52.4365 70.6254 -171.0482 -64.1708 175.4851 57.5815 168.298 47.9539 -69.9497 43.1763 164.0219 -79.6245 170.5727 -68.5817 47.7718 -165.8029 70.7949 -46.3749 67.6726 -55.7296 -172.8995 -0.3373 -178.7921 0.2856 -179.8072 178.5298 -1.563 -41.1027 -162.9529 79.0595 140.7395 18.8893 -99.0983 0.2538 -179.9625 49.7008 172.2529 -71.7128 169.1199 -68.328 47.7062 -73.4004 49.1517 165.186 -16.4986 164.239 -137.7133 43.0243 105.1767 -74.0856 -9.7598 171.0312 -130.9055 49.8855 114.369 -64.84 167.6443 46.8576 -69.8687 -67.4062 171.807 55.0808 48.1783 -72.6085 170.6653 -3.3978 175.775 175.8465 -4.9807 148.7548 -30.8485 -30.4882 149.9084 -5.0639 175.5704 115.5998 -63.7659 -129.2279 51.4064 179.0161 -2.8979 -1.3647 176.7213 -179.1284 -0.4584 1.2564 179.9264 0.0302 -179.6945 179.3894 -0.3353 -179.8908 0.2112 -0.1162 -180.0143 179.6804 -0.0771 -0.092 -179.8494 58.158 -62.4681 178.1222 -121.9594 117.4145 -1.9952 0.5794 179.5499 -177.5123 1.4582 -0.37 179.4027 -179.0624 0.7102 68.891 -55.6323 -173.997 -170.9838 64.4929 -53.8718 -51.4041 -175.9274 65.7079 179.6685 0.3725 0.6807 -178.6152 -179.771 -0.4754 0.4527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.23130319999973 AuxInfo=1/0/N:22,18,19,23,24,12,8,13,9,7,10,21,25,20,17,14,11,26,16,15,1,6,4,5,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,26.1/rA:50FO1ONNN2CCCCC3C3CC3C3C3C3C3C3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s7;s4;s4;s8;s9s11;s10;s11;s2s13;s15;s5s16;s14;s14;s6s16;s5;s17;s18;s19;s3s21;s1s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s18;s19;s20;s21;s21;s22;s22;s22;s23;s24;s25;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.618445 0.000000 17.215596 7.313025 0.000000 8.423581 4.216756 9.771081 0.000000 15.202275 4.261162 3.194667 7.177306 0.000000 14.369942 4.626389 3.190311 6.706566 1.375623 0.000000 7.804064 5.035027 11.144586 1.499021 8.410395 8.039126 0.000000 6.387633 6.459317 12.076905 2.472730 9.503203 8.965575 1.538149 0.000000 7.881477 5.036997 9.945952 1.502144 7.665781 7.071826 2.483288 2.949315 0.000000 9.871055 2.748143 8.880659 1.498643 6.104029 5.865330 2.468162 3.813374 2.470840 0.000000 5.578663 7.043475 12.163085 2.855427 9.838571 9.180344 2.507996 1.502907 2.502370 4.295750 0.000000 6.395505 6.481266 11.238997 2.511733 9.066211 8.380062 2.818167 2.480797 1.501431 3.808619 1.339936 0.000000 10.730169 2.390983 7.406589 2.466529 4.724560 4.358253 3.760353 4.875483 3.133122 1.537425 5.213001 4.548302 0.000000 4.098373 8.522354 13.463607 4.330567 11.241879 10.519188 3.836520 2.535112 3.874293 5.774533 1.480298 2.469728 6.667260 0.000000 12.190929 1.219468 6.611852 3.813758 3.661741 3.708898 4.910319 6.182114 4.528090 2.521562 6.637424 5.985683 1.511921 8.107869 0.000000 13.182790 2.347560 5.178797 4.985705 2.239453 2.290502 6.197689 7.347268 5.558551 3.864919 7.718099 6.990614 2.526553 9.155092 1.462523 0.000000 14.578867 2.936904 4.509555 6.310214 1.395054 2.293413 7.440938 8.659364 6.909811 5.080823 9.086944 8.363824 3.874709 10.535645 2.560582 1.412767 0.000000 3.608423 9.336621 13.633616 5.137098 11.629751 10.769829 4.887818 3.524017 4.604682 6.623555 2.497075 3.198578 7.276787 1.404757 8.771113 9.663401 11.070270 0.000000 3.608381 9.269640 14.637396 5.213796 12.310620 11.675512 4.422069 3.225015 4.810010 6.553951 2.499327 3.474991 7.638314 1.404623 9.006029 10.160796 11.506602 2.434078 0.000000 13.095121 3.695369 4.476150 5.354102 2.184789 1.354325 6.700803 7.628355 5.740450 4.555153 7.843753 7.059519 3.030442 9.200222 2.608310 1.435936 2.272692 9.505479 10.336961 0.000000 16.659883 5.522651 2.439510 8.650743 1.477207 2.465600 9.866068 10.969958 9.130042 7.550029 11.314439 10.531318 6.195777 12.713771 5.070243 3.690379 2.589477 13.078745 13.787548 3.585366 0.000000 15.393386 2.988981 5.358609 6.988974 2.537449 3.700838 7.941101 9.290270 7.683902 5.605399 9.829884 9.164517 4.702123 11.304874 3.207496 2.608911 1.470486 11.974038 12.156578 3.720324 3.154452 0.000000 2.348105 10.719295 14.939057 6.510797 13.002787 12.114527 6.153456 4.728223 5.955264 7.995806 3.782894 4.505596 8.673364 2.431798 10.167123 11.054687 12.462719 1.396637 2.817170 10.866370 14.445467 13.370403 0.000000 2.347976 10.660380 15.869152 6.572110 13.621137 12.934182 5.787005 4.508210 6.116396 7.937599 3.784264 4.707071 8.981786 2.431547 10.372439 11.496284 12.855674 2.816938 1.396570 11.607804 15.096509 13.535729 2.458959 0.000000 17.193619 6.438049 1.424908 9.384982 2.495491 3.064351 10.695553 11.768129 9.641640 8.326595 11.938675 11.025140 6.943590 13.307536 5.927171 4.551860 3.611280 13.623130 14.399815 4.243649 1.541663 4.190394 14.969620 15.686433 0.000000 1.335252 11.283767 15.974385 7.089401 13.903128 13.098780 6.493696 5.090577 6.563513 8.536221 4.243413 5.086587 9.403059 2.763121 10.859380 11.865203 13.257824 2.394034 2.394223 11.810965 15.365415 14.060703 1.397801 1.397957 15.915735 0.000000 8.508357 4.816651 11.144462 2.125839 8.264896 7.994334 1.111748 2.178041 3.431000 2.649653 3.459726 3.880684 3.869379 4.684683 4.810256 6.098388 7.251480 5.673645 5.212536 6.702424 9.683426 7.653137 6.900549 6.523574 10.647719 7.229740 0.000000 7.915480 5.208102 11.657659 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4.205669 3.770626 4.847587 4.166115 0.000000 8.548265 5.106339 9.651736 2.160247 7.689062 7.129024 2.888402 3.637752 1.126350 2.665522 3.223715 2.156479 3.337369 4.522988 4.617201 5.631249 6.950735 5.106905 5.572468 5.835326 9.135621 7.741368 6.455127 6.834867 9.618198 7.180365 3.820702 2.714034 4.391530 4.381049 1.783356 0.000000 10.409026 2.893289 8.925644 2.167991 6.403080 6.260569 2.851917 4.296649 2.735919 1.119721 4.720022 4.099643 2.182900 6.196640 2.870610 4.218531 5.351207 7.049127 7.023674 4.988925 7.820548 5.800466 8.431042 8.411350 8.604936 9.003296 3.089200 2.772224 4.962576 4.818447 3.176058 2.448558 0.000000 10.499756 2.549687 9.019510 2.108614 6.331364 6.269109 2.598143 3.983951 3.402359 1.104007 4.840176 4.588659 2.157469 6.300243 2.696813 4.129000 5.212790 7.246587 7.016582 5.009484 7.732319 5.573492 8.610587 8.417347 8.746777 9.097140 2.253429 3.055653 4.659184 4.135762 3.788823 3.660489 1.780521 0.000000 6.283096 7.325898 10.910706 3.475315 9.394555 8.542716 3.874516 3.503085 2.217008 4.674557 2.140737 1.098129 5.150732 2.722814 6.642544 7.469338 8.876669 2.741814 4.042486 7.296621 10.831446 9.870600 4.031734 5.017985 11.182636 4.980860 4.949156 3.993762 4.224805 4.087388 2.489540 2.593217 4.860996 5.545498 0.000000 10.544560 3.125828 7.085341 2.646253 4.885102 4.360220 3.974128 4.845880 3.283189 2.165527 5.137159 4.511037 1.109657 6.493112 2.163524 2.859191 4.218891 6.984948 7.570687 3.054011 6.334668 5.208510 8.358322 8.859518 7.150451 9.176610 4.078680 4.692121 5.854585 4.721201 2.855388 3.878842 3.090240 2.562160 5.190776 0.000000 10.729042 3.193493 6.823869 2.867037 4.767110 4.196081 4.283839 5.299735 2.849530 2.201610 5.273436 4.286689 1.107869 6.654323 2.158116 2.764222 4.146710 7.065811 7.818143 2.877668 6.228954 5.187908 8.459492 9.104915 6.788230 9.355814 4.677682 4.633179 6.274827 5.519134 2.295753 2.973562 2.510356 3.090045 4.741138 1.773279 0.000000 4.582846 9.015071 12.103372 4.966912 10.826297 9.843868 5.154647 4.150322 4.083605 6.349357 2.744091 2.737452 6.733574 2.181698 8.265914 8.999604 10.423288 1.094778 3.432448 8.658510 12.234464 11.502542 2.163166 3.920198 12.577756 3.406763 6.089420 5.530908 4.727740 4.319694 4.178598 4.753657 6.782957 7.052747 2.259169 6.444045 6.445390 0.000000 4.577013 9.147367 14.438526 5.142817 12.367069 11.794630 4.077206 2.763181 5.164409 6.467273 2.774901 4.049740 7.638810 2.187530 8.967969 10.192402 11.523638 3.438019 1.094323 10.454490 13.838277 12.150558 3.922043 2.157253 14.565285 3.402671 4.600276 4.138113 2.051269 3.205645 6.039628 5.606497 6.743749 6.647243 4.560509 7.557659 7.856307 4.349453 0.000000 12.213736 4.293214 4.595184 5.018356 3.217547 2.111717 6.475922 7.280772 5.002667 4.433361 7.179555 6.207743 2.920951 8.409325 3.039758 2.281834 3.339132 8.540834 9.673019 1.088289 4.537542 4.797563 9.853387 10.860084 4.906006 10.911278 6.738405 7.018856 8.338892 7.215360 4.109454 5.322053 4.920290 5.014815 6.482583 2.740039 2.520076 7.732271 9.846387 0.000000 17.251060 5.550675 3.435964 9.090740 2.098293 3.361713 10.278634 11.491639 9.493704 7.848290 11.805494 10.934648 6.602013 13.203038 5.298108 4.044592 2.709644 13.588263 14.306793 4.268950 1.103947 2.714731 14.956678 15.620215 2.195309 15.891818 10.127284 10.625264 12.385200 11.448120 8.900704 9.483779 7.962925 7.895944 11.365587 6.827527 6.666315 12.882957 14.222596 5.302022 0.000000 16.923582 6.064260 2.673898 9.121079 2.115350 2.901661 10.373139 11.421237 9.538483 8.052247 11.700298 10.880696 6.672645 13.021471 5.571197 4.196540 3.151142 13.301244 14.162239 4.013873 1.106401 3.653740 14.623459 15.419576 2.171638 15.604565 10.223437 10.888967 12.377451 11.223969 8.835462 9.726970 8.397211 8.098113 11.297917 6.604879 6.769111 12.551125 14.156625 4.909883 1.796864 0.000000 16.261067 3.833598 5.540151 7.817842 2.872003 4.156697 8.764434 10.048754 8.580117 6.480293 10.663652 10.026449 5.548028 12.109565 4.063659 3.383883 2.168261 12.728918 13.038602 4.343253 3.119861 1.105951 14.118324 14.402305 4.596047 14.872964 8.381071 9.135594 10.823315 9.960219 8.234136 8.636721 6.661515 6.200133 10.677968 5.786613 6.024501 12.194720 12.788711 5.394823 2.627029 3.326649 0.000000 16.314457 3.783581 5.462024 7.814518 2.898285 4.172279 8.797770 10.176570 8.362753 6.401488 10.652143 9.865883 5.509071 12.122631 4.021533 3.361042 2.168152 12.722587 13.091052 4.335382 3.191407 1.106761 14.128299 14.465947 4.291369 14.915363 8.563946 8.977589 10.940110 10.275267 8.028037 8.196484 6.302168 6.324632 10.419608 6.037264 5.743254 12.162745 12.857465 5.382964 2.496267 3.907789 1.786498 0.000000 15.072227 2.285176 6.398838 6.500529 3.406686 4.430488 7.348087 8.734312 7.282114 5.070337 9.378738 8.753886 4.391932 10.858208 2.869698 2.775026 2.122131 11.577929 11.729942 4.111973 4.203065 1.099975 12.981791 13.120452 5.496753 13.667028 6.986266 7.588823 9.444494 8.786591 7.095256 7.218510 5.085361 4.787101 9.444387 4.892185 4.923063 11.120207 11.420439 5.053000 3.812060 4.683027 1.794591 1.790541 0.000000 2.648539 11.480335 14.415179 7.338057 13.290608 12.261225 7.255929 5.992860 6.523412 8.768970 4.726991 5.079062 9.232138 3.474266 10.764621 11.500069 12.922034 2.191328 3.921576 11.114471 14.679596 14.006065 1.093945 3.445100 14.975621 2.170960 8.126351 7.544350 6.220900 6.092627 6.685828 7.097446 9.171778 9.398361 4.552274 8.904286 8.958641 2.514240 5.015588 10.155796 15.360530 14.959984 14.678167 14.676137 13.610805 0.000000 2.648037 11.572451 16.405797 7.447349 14.555670 13.857961 6.526922 5.120299 7.242187 8.844500 4.737740 5.885569 9.898090 3.472481 11.298873 12.439972 13.808959 3.919785 2.192358 12.546852 16.022623 14.528217 3.445413 1.093869 16.662707 2.169446 7.069195 6.591271 4.528334 5.342048 7.972168 7.693460 9.137598 9.086104 6.032192 9.722611 10.010119 5.013775 2.503537 11.827334 16.483484 16.309631 15.158255 15.244200 13.843736 4.334651 0.000000 16.872878 6.521902 2.136040 9.265292 2.714494 3.032957 10.611664 11.719497 9.265723 8.201564 11.703520 10.625413 6.830452 13.009794 5.899399 4.540349 3.771412 13.172353 14.248178 4.118999 2.181149 4.474009 14.487852 15.483536 1.112101 15.564533 10.726578 10.889324 12.687819 11.781528 8.501792 9.162209 8.222813 8.582673 10.813826 7.105339 6.475402 12.339949 14.327444 4.847865 2.558221 3.088902 4.847327 4.129693 5.434431 14.748230 16.432776 0.000000 18.197664 7.587858 2.058292 10.560218 3.433663 3.942175 11.891510 12.976072 10.694365 9.483792 13.049875 12.044555 8.078451 14.352216 7.045647 5.620456 4.615808 14.512923 15.578491 5.221732 2.168347 5.082639 15.819357 16.813195 1.103680 16.896047 11.901288 12.260807 13.953454 12.924047 9.915518 10.694560 9.616579 9.731578 12.284449 8.203126 7.871109 13.675876 15.645435 5.998408 2.478066 2.526582 5.066043 4.794785 6.162788 16.066639 17.755776 1.799235 0.000000 15.643002 6.596099 1.004382 8.578002 2.607722 1.931508 10.005944 10.879539 8.570169 7.778007 10.790323 9.778015 6.254455 11.984167 5.660130 4.223683 3.921754 12.000417 13.272563 3.200093 2.572528 5.124587 13.252502 14.426854 1.979512 14.389188 10.153249 10.498435 11.927726 10.762329 7.657520 8.745604 8.103046 8.187407 9.942172 6.156566 5.918842 11.109137 13.464137 3.619308 3.618142 2.809424 5.342855 5.305369 6.005914 13.425860 15.412087 2.433831 2.868280 0.000000 0.5534781 0.0478208 0.0445106 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= 278 278 278 279 280 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 20910 NPrTT= 106648 LenC2= 14806 LenP2D= 45376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.51D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 280 280 280 280 280 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1189.04334185911 -1189.06896192770 -0.025620068591 -1188.83835646267 0.230605465030 -1189.28419086999 -0.445834407319 -1189.38519210638 -0.101001236396 -1189.45895842843 -0.073766322049 -1189.48409470231 -0.025136273878 -1189.48611379415 -0.002019091837 -1189.48670546431 -0.000591670166 -1189.48677136156 -0.000065897249 -1189.48678087094 -0.000009509383 -1189.48670117538 0.000079695560 -1189.48670594302 -0.000004767641 -1189.48670425456 0.000001688466 -1189.48670702341 -0.000002768852 -1189.48670707012 -0.000000046706 -1189.48670707195 -0.000000001833 -1189.48670707199 -0.000000000038 -1189.48670707198 0.000000000009 -1189.48670707 19 1.184600735963e+03 -6.962993930167e+03 2.495305179134e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 402653184 MDV= 402458059 LenX= 402458059 LenY= 402362754 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. -8.00764663e-01 -6.05232420e-01 5.21008540e-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 49 50 9 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 1 1 1 0.058067091 0.012696190 -0.009341285 -0.004391962 -0.060565011 0.047421934 0.000762054 0.022116945 -0.018589081 0.002739032 -0.009112028 0.017300312 -0.000604533 -0.019597471 0.012056606 0.001524607 0.023195616 -0.017113373 -0.002877989 0.000888684 -0.010650450 -0.005865932 -0.009821981 -0.002304330 -0.010738003 -0.001540825 -0.013167186 0.002007651 -0.000236763 -0.013457411 0.011291032 -0.006425227 -0.004202967 -0.014269678 0.008050945 0.005394007 0.008811663 0.000925532 -0.001679561 -0.009780195 0.002061109 0.000950761 0.004294051 0.052860096 -0.039367562 -0.004362680 0.005638281 -0.005304539 -0.001471369 0.011069421 -0.009710546 -0.004084127 0.003809804 -0.003115025 -0.000374854 -0.005784572 0.002560434 -0.007471261 -0.010174786 0.008572585 -0.001503654 -0.007816361 -0.001217918 0.002476472 -0.019251264 0.015576745 0.001014814 0.002899855 -0.002934007 0.001639304 -0.002768797 0.003219431 -0.007945192 -0.003230698 0.002650236 -0.036609004 -0.007427301 0.005212890 -0.000176613 0.003613254 0.001835372 0.000915247 0.000699101 0.004588801 0.001237622 0.000695989 0.001020803 -0.000360915 -0.001548668 0.002265792 0.002470819 -0.000539705 0.004528641 -0.002225633 -0.001627115 0.002949113 0.002360127 0.001110803 0.002256722 0.002308924 0.006309069 -0.000656692 0.005171055 0.004427865 0.001652421 -0.000016939 -0.001405920 0.003370418 -0.001611229 0.000358000 0.000808798 -0.002583144 0.000738697 -0.001159873 -0.001249507 -0.002148268 0.002628984 0.001554548 0.005817961 -0.004427596 0.006668003 0.002760303 -0.000110437 0.002345121 0.002173927 0.009547584 -0.004564049 -0.001411197 -0.002998948 -0.005136722 0.002352699 0.001656334 -0.005150922 0.006937412 -0.006055355 0.003829578 0.001913137 -0.001859267 0.004608008 0.000080074 0.000721939 0.000664822 -0.006857928 0.005692522 0.003772536 -0.004815575 0.002947512 0.002891926 -0.002093308 0.000035713 0.060565011 0.011986986 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1189.51300760029 -1189.51310531407 -0.000097713785 -1189.51310592765 -0.000000613577 -1189.51311740785 -0.000011480200 -1189.51312119853 -0.000003790675 -1189.51311836289 0.000002835631 -1189.51312265462 -0.000004291727 -1189.51312275478 -0.000000100156 -1189.51312275566 -0.000000000884 -1189.51312275608 -0.000000000422 -1189.51312275607 0.000000000011 -1189.51312276 11 1.183739051223e+03 -6.937655566700e+03 2.482953542339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 402653184 MDV= 402458059 LenX= 402458059 LenY= 402362754 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V -24.271217 -18.756560 -18.739612 -14.098224 -14.047411 -13.992821 -9.998903 -9.989568 -9.976540 -9.961990 -9.953955 -9.947583 -9.929100 -9.927368 -9.924716 -9.922044 -9.921785 -9.919575 -9.919560 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0.142726 0.146911 0.153246 0.156522 0.157944 0.161797 0.163256 0.169921 0.170339 0.173465 0.184082 0.186401 0.189530 0.192505 0.196930 0.201079 0.204461 0.209571 0.214692 0.219262 0.224904 0.228836 0.232678 0.243334 0.244639 0.250277 0.262041 0.269537 0.272206 0.276712 0.278272 0.279139 0.287154 0.292289 0.294451 0.297877 0.306264 0.306756 0.313936 0.316215 0.322284 0.327537 0.330787 0.332297 0.338025 0.342811 0.350091 0.354234 0.356361 0.363651 0.366377 0.371238 0.375472 0.377909 0.381506 0.384159 0.394709 0.399297 0.401104 0.405492 0.411040 0.413682 0.419657 0.430790 0.435247 0.443898 0.451817 0.457737 0.461827 0.467507 0.479323 0.487022 0.494572 0.501329 0.506043 0.512719 0.518175 0.528800 0.538364 0.548359 0.558980 0.570285 0.580035 0.591024 0.592864 0.602852 0.615183 0.617094 0.624296 0.634780 0.637650 0.643185 0.657021 0.682058 0.706598 0.722089 0.740429 0.756349 0.774641 0.784305 0.798548 0.815321 0.824656 0.831694 0.851556 0.859228 0.862830 0.879129 0.891420 0.895856 0.900451 0.910069 0.911351 0.922171 0.924486 0.926128 0.942564 0.956677 0.964747 0.974226 0.986524 0.990960 0.995391 1.003211 1.028135 1.033650 1.041484 1.048280 1.062517 1.070669 1.090521 1.096779 1.098079 1.104499 1.110241 1.125968 1.129707 1.138450 1.155167 1.159709 1.191432 1.198136 1.199923 1.208991 1.224771 1.247826 1.252471 1.272381 1.278273 1.299235 1.337619 1.356903 1.394911 1.430615 1.449879 1.480715 1.515916 1.609524 1.665265 1.671701 1.928707 22.291374 22.353209 22.462932 22.473772 22.539976 22.554741 22.557800 22.574830 22.576760 22.583976 22.596459 22.607480 22.626940 22.666219 22.678526 22.680541 22.686607 22.717987 22.743466 22.772589 31.437072 31.496777 31.551869 41.511915 41.543437 52.991240 37.168006 29.117196 29.118521 22.045308 22.047399 22.048999 15.956113 15.957607 15.955475 15.957135 15.959888 15.952966 15.957394 15.952314 15.954454 15.958220 15.957908 15.953545 15.955135 15.954651 15.954666 15.955196 15.955220 15.954812 15.954606 15.956025 3.673590 1.894207 2.609047 2.494731 1.695830 1.886837 1.539049 1.747114 1.543842 1.580591 1.564390 1.653655 1.539526 1.728325 1.586319 1.637435 1.584989 1.601937 1.498587 1.523788 1.652356 1.543153 1.487951 1.698910 1.484391 1.274210 1.484154 1.373911 1.464199 1.306591 1.407321 1.450078 1.246240 1.301320 1.176539 1.384537 1.205778 1.434566 1.236178 1.979410 1.579751 1.588391 1.193245 1.439225 1.246061 1.440374 1.219760 1.534278 1.300797 1.287170 1.859339 1.668928 1.585976 1.505389 1.563344 1.742104 1.674048 1.916819 1.598114 1.474892 1.865433 1.913147 1.458317 1.141013 1.598759 2.261672 2.300479 1.416654 1.661708 1.923072 1.526739 1.920231 1.389856 1.566549 1.804681 2.335890 1.927593 1.392946 1.473691 1.291632 1.290006 1.329305 1.625390 1.568649 1.378810 1.421031 1.398350 1.367130 1.358341 1.184707 1.417864 1.193143 1.317760 1.307134 1.327449 1.330330 1.265505 1.408138 1.456454 1.384724 1.282857 1.278968 1.383170 1.358552 1.284205 1.333884 1.330383 1.480492 1.588037 1.404639 1.655868 1.465097 1.284061 1.540585 1.380859 1.284123 1.369211 1.605497 1.572836 1.447920 1.588640 1.502265 1.503072 1.501203 1.659875 1.420230 1.834055 1.747047 1.705882 1.434068 1.383363 1.666945 1.674458 1.650083 1.986784 1.678439 1.592419 1.853011 2.016921 1.907307 1.407062 1.676201 1.669837 1.839996 1.976636 1.871605 1.811361 1.825246 1.938361 1.949577 2.028984 1.807631 2.020253 1.997029 1.927819 2.227696 2.151311 2.017946 1.964474 1.957238 1.766652 2.251161 1.871199 1.908847 2.304056 2.421179 2.037193 2.282658 2.080383 2.053121 2.406747 2.201681 2.270726 1.977424 2.558612 2.193413 2.518033 2.491988 2.310845 2.386862 2.251092 2.862312 2.725109 2.221177 1.869932 2.312438 2.337020 2.408439 2.138343 2.399661 2.089629 2.494050 2.403323 2.267899 2.397988 2.407449 2.622775 2.320654 2.595240 2.541935 2.936298 2.961352 2.869765 3.013207 3.122960 2.903823 3.002418 2.875918 2.906419 2.890309 2.919204 2.931029 3.004802 3.054946 2.790642 2.891002 2.840856 2.802959 2.921936 2.792615 2.870025 2.912994 2.697084 2.744753 2.635376 2.677925 2.761792 3.202134 2.735005 2.759644 2.866943 2.614714 2.809050 2.831069 2.750038 2.919670 2.790488 2.899253 2.817603 2.839516 2.799410 2.703695 2.918846 2.708184 2.636876 2.877997 2.854212 3.834987 2.900171 2.923956 3.256612 3.668776 3.787592 4.870597 5.100897 6.418928 57.407314 57.414957 57.407078 57.409210 57.402989 57.412402 57.408258 57.406113 57.398803 57.393185 57.400839 57.403866 57.390243 57.385699 57.394165 57.392935 57.388635 57.386230 57.396891 57.380013 80.086415 80.054605 80.072180 105.851134 105.844478 135.435064 1.183739051223D+03 PT11409.600S 2017-11-28T12:12:36.000+01:00 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 49 50 F 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 H H H -0.173735 -0.216718 -0.430282 -0.100877 -0.173598 -0.058645 -0.382260 -0.540857 -0.373273 -0.358554 0.284193 -0.395954 -0.527420 0.300848 0.160468 -0.001909 0.312368 -0.364628 -0.372276 -0.424983 -0.386287 -0.808785 -0.390217 -0.389527 -0.303857 0.323393 0.217430 0.188285 0.221408 0.232352 0.218520 0.195894 0.202386 0.229339 0.237177 0.256950 0.243963 0.254533 0.247071 0.272585 0.218694 0.262619 0.241841 0.238603 0.316455 0.255968 0.256151 0.205173 0.218585 0.361389 0.00000 -13.99282 -9.99890 -9.98957 -9.97654 -9.96199 -9.95396 -9.94758 -9.92910 -9.92737 -9.92472 -9.92204 -9.92178 -9.91958 -9.91956 -9.91844 -9.91778 -9.91589 -9.91543 -9.91065 -9.90369 -9.90203 -1.09877 -0.98714 -0.95028 -0.91401 -0.84895 -0.80225 -0.79438 -0.75877 -0.74421 -0.71173 -0.69379 -0.68797 -0.68573 -0.67210 -0.66165 -0.61660 -0.59481 -0.58834 -0.57911 -0.55777 -0.55632 -0.53519 -0.51748 -0.49581 -0.48801 -0.47426 -0.46581 -0.46301 -0.45644 -0.43959 -0.43388 -0.42551 -0.42436 -0.41687 -0.41303 -0.40585 -0.40313 -0.39527 -0.39060 -0.38870 -0.38728 -0.38203 -0.38115 -0.37425 -0.37242 -0.36431 -0.35967 -0.35219 -0.35113 -0.34878 -0.34142 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6PX 6PY 6PZ 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 49 H 1S 2S 50 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 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-7.84151770e-01 8.05369662e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9182 -1.9931 2.0470 4.0840 -166.4448 -159.3660 -161.5466 11.3912 -7.2375 7.1039 -3.9924 3.0865 0.9059 11.3912 -7.2375 7.1039 -398.8585 5.2119 23.9412 138.9416 -272.4356 171.2961 41.4460 -0.0352 12.2958 -73.9124 -27629.1223 -1957.8499 -800.1027 645.1358 -480.1739 266.4674 457.2144 -104.8805 432.6605 -5140.8450 -4893.5373 -485.8884 543.1341 -174.9707 102.8215 0 -1189.5131228 7.45E-9 9.326E-6 -2.968235,2.2947293,0.6735057,8.4690727,-5.3808696,5.2815458 C01 [X(C20H24F1N3O2)] -1.1481272 -0.7841518 0.8053697 @ -0.000008867 -0.000001954 -0.000001224 0.000000006 -0.000016975 0.000000044 0.000002460 -0.000006683 -0.000001659 0.000000057 0.000010334 -0.000008189 -0.000006961 -0.000017689 -0.000046064 -0.000002596 0.000009656 0.000001881 0.000000000 0.000000949 0.000007699 0.000006284 -0.000016195 0.000001397 0.000007499 0.000000261 0.000014116 0.000000021 0.000002234 0.000012604 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-0.000001554 -0.000013439 0.000007970 0.000005105 -0.000003183 0.000002002 0.000002805 -0.000001910 0.000000640 0.000001421 -0.000003764 0.000000157 -0.000007647 -0.000006062 0.000009665 0.000018024 0.000004325 0.000000309 0.000002628 0.000001056 0.000006959 -0.000000800 0.000003172 -0.000000830 -0.000000602 -0.000002292 0.000000553 -0.000005078 0.000000127 -0.000005828 -0.000000213 0.000002820 0.000006164 -0.000004040 -0.000010955 -0.000000726 0.000005163 -0.000007440 -0.000001924 0.000001119 -0.000009799 333.23130319999973 AuxInfo=1/0/N:22,18,19,23,24,12,8,13,9,7,10,21,25,20,17,14,11,26,16,15,1,6,4,5,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,26.1/rA:50FO1ONNN2CCCCC3C3CC3C3C3C3C3C3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s7;s4;s4;s8;s9s11;s10;s11;s2s13;s15;s5s16;s14;s14;s6s16;s5;s17;s18;s19;s3s21;s1s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s18;s19;s20;s21;s21;s22;s22;s22;s23;s24;s25;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000219067 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H24FN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 333.23130319999973 0 1 AuxInfo=1/0/N:22,18,19,23,24,12,8,13,9,7,10,21,25,20,17,14,11,26,16,15,1,6,4,5,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,26.1/rA:50FO1ONNN2CCCCC3C3CC3C3C3C3C3C3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s7;s4;s4;s8;s9s11;s10;s11;s2s13;s15;s5s16;s14;s14;s6s16;s5;s17;s18;s19;s3s21;s1s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s18;s19;s20;s21;s21;s22;s22;s22;s23;s24;s25;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31149.inp" -scrdir="/scratch/" chk=000219067-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 000219067 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 19 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 1 1 1 18.9984033 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 1.0078250 1.0078250 1.0078250 1 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 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 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| 0.000224 0.000050 0.082849 0.024417 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.798450e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2081.4498795116 308 720 308 95 95 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 50 50 50 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 0 0 333.23130319999973 AuxInfo=1/0/N:22,18,19,23,24,12,8,13,9,7,10,21,25,20,17,14,11,26,16,15,1,6,4,5,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,26.1/rA:50FO1ONNN2CCCCC3C3CC3C3C3C3C3C3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s7;s4;s4;s8;s9s11;s10;s11;s2s13;s15;s5s16;s14;s14;s6s16;s5;s17;s18;s19;s3s21;s1s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s18;s19;s20;s21;s21;s22;s22;s22;s23;s24;s25;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.840880 0.000000 16.642864 7.264186 0.000000 8.588648 4.254158 9.510212 0.000000 15.219876 4.316774 3.048173 7.258269 0.000000 14.316043 4.707834 2.763315 6.795679 1.408221 0.000000 8.053867 5.072216 10.924331 1.482821 8.541669 8.185891 0.000000 6.620128 6.475537 11.837853 2.484053 9.652043 9.144261 1.539619 0.000000 8.039124 5.122327 9.519538 1.480253 7.591496 6.941621 2.441104 2.960611 0.000000 10.057531 2.806783 8.647827 1.481489 6.150118 5.907191 2.465964 3.811782 2.467363 0.000000 5.728635 7.129148 11.770333 2.878968 9.871491 9.187382 2.537772 1.524383 2.544514 4.333572 0.000000 6.539010 6.564055 10.750398 2.496284 8.985284 8.238746 2.796509 2.492651 1.511317 3.815082 1.365587 0.000000 10.825376 2.445439 7.140165 2.502847 4.762644 4.396468 3.820145 4.944973 3.055798 1.538541 5.229495 4.484071 0.000000 4.236008 8.614603 12.976472 4.361381 11.230931 10.466700 3.913005 2.603296 3.916543 5.823930 1.492728 2.496165 6.666911 0.000000 12.328518 1.272646 6.426050 3.859532 3.678011 3.737217 4.982925 6.249479 4.518999 2.558712 6.687776 5.979557 1.533039 8.146222 0.000000 13.264929 2.405221 4.961243 5.062186 2.240136 2.312443 6.313323 7.472899 5.510496 3.911259 7.765301 6.943950 2.565900 9.172699 1.475644 0.000000 14.682252 3.008637 4.417959 6.399281 1.378075 2.316791 7.571343 8.790201 6.899984 5.152470 9.155649 8.350857 3.931219 10.576081 2.596979 1.425501 0.000000 3.703312 9.398039 12.997782 5.197335 11.554401 10.645887 5.067580 3.854777 4.479153 6.646097 2.537028 3.004074 7.241782 1.426244 8.767616 9.628527 11.052424 0.000000 3.705085 9.459275 14.261173 5.282159 12.379621 11.693292 4.473614 3.063857 5.062150 6.700465 2.547421 3.741821 7.718562 1.423933 9.135678 10.262344 11.637614 2.437942 0.000000 13.087912 3.751832 4.089614 5.441798 2.183171 1.354961 6.838424 7.801858 5.614836 4.585219 7.861799 6.933895 3.060615 9.168418 2.614173 1.435478 2.272279 9.413918 10.374675 0.000000 16.653856 5.584319 2.488816 8.731388 1.477285 2.477295 10.000088 11.117009 9.060845 7.602112 11.343685 10.449519 6.235581 12.694265 5.092868 3.694010 2.579623 12.987904 13.849371 3.578445 0.000000 15.611061 3.087867 5.422710 7.114295 2.534986 3.747604 8.098609 9.430130 7.777919 5.733610 9.968102 9.256966 4.805180 11.430428 3.290305 2.657949 1.500475 12.044319 12.384933 3.753356 3.139306 0.000000 2.423968 10.799197 14.249536 6.584429 12.909542 11.962606 6.350452 5.035068 5.878315 8.041644 3.839662 4.390192 8.645548 2.476764 10.171836 11.015265 12.439455 1.409308 2.827929 10.756090 14.331189 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2.162675 8.970921 8.677228 1.121231 2.182991 2.706903 2.837227 2.898027 3.038703 4.299164 4.181484 5.362213 6.736255 7.949655 5.378562 4.620920 7.336106 10.420687 8.388166 6.614875 6.010416 11.222306 6.849191 1.793641 0.000000 6.399415 7.188104 12.876209 3.425291 10.604403 10.162579 2.162850 1.107103 3.896094 4.617701 2.179367 3.314951 5.885295 2.794219 7.106155 8.398705 9.675866 4.195583 2.712437 8.816634 12.064511 10.211412 5.178628 4.059128 12.895574 5.091719 2.551598 2.424616 0.000000 6.740351 6.602106 11.726323 2.833465 9.584965 9.053416 2.179094 1.107763 3.513111 4.108993 2.159896 3.113440 5.053340 2.984177 6.326168 7.472087 8.771920 4.070205 3.420984 7.746267 11.025100 9.442591 5.186190 4.688983 11.868778 5.411171 2.438248 3.090973 1.775176 0.000000 8.489332 5.096654 8.622531 2.119518 6.924410 6.130572 3.381548 3.830934 1.108908 2.785672 3.296133 2.139725 2.768872 4.531924 4.251946 4.987534 6.400417 4.809075 5.807206 4.846003 8.373518 7.443939 6.192176 7.004565 8.814264 7.135617 4.205669 3.770626 4.847587 4.166116 0.000000 8.548264 5.106340 9.651736 2.160248 7.689062 7.129024 2.888402 3.637752 1.126351 2.665523 3.223715 2.156479 3.337369 4.522988 4.617201 5.631250 6.950735 5.106904 5.572468 5.835326 9.135621 7.741368 6.455126 6.834867 9.618199 7.180365 3.820703 2.714034 4.391529 4.381049 1.783356 0.000000 10.409026 2.893289 8.925644 2.167991 6.403080 6.260570 2.851917 4.296648 2.735920 1.119721 4.720022 4.099643 2.182900 6.196640 2.870611 4.218532 5.351207 7.049127 7.023673 4.988925 7.820548 5.800467 8.431042 8.411350 8.604937 9.003296 3.089200 2.772223 4.962575 4.818447 3.176058 2.448559 0.000000 10.499755 2.549687 9.019509 2.108614 6.331363 6.269109 2.598143 3.983950 3.402359 1.104006 4.840176 4.588660 2.157469 6.300243 2.696814 4.129000 5.212790 7.246587 7.016581 5.009484 7.732319 5.573492 8.610587 8.417347 8.746777 9.097140 2.253430 3.055653 4.659184 4.135762 3.788823 3.660490 1.780521 0.000000 6.283095 7.325898 10.910706 3.475316 9.394555 8.542717 3.874515 3.503085 2.217008 4.674557 2.140737 1.098128 5.150732 2.722814 6.642544 7.469338 8.876669 2.741814 4.042485 7.296621 10.831446 9.870600 4.031733 5.017985 11.182637 4.980860 4.949156 3.993762 4.224804 4.087387 2.489541 2.593216 4.860996 5.545497 0.000000 10.544560 3.125828 7.085341 2.646252 4.885102 4.360220 3.974128 4.845880 3.283190 2.165528 5.137159 4.511037 1.109658 6.493112 2.163525 2.859191 4.218891 6.984948 7.570687 3.054011 6.334668 5.208510 8.358321 8.859518 7.150451 9.176610 4.078680 4.692121 5.854585 4.721201 2.855388 3.878842 3.090240 2.562160 5.190776 0.000000 10.729042 3.193493 6.823869 2.867037 4.767110 4.196081 4.283839 5.299734 2.849531 2.201611 5.273436 4.286689 1.107868 6.654324 2.158116 2.764222 4.146710 7.065811 7.818143 2.877667 6.228953 5.187908 8.459492 9.104916 6.788230 9.355814 4.677682 4.633179 6.274827 5.519135 2.295753 2.973563 2.510357 3.090045 4.741139 1.773278 0.000000 4.582845 9.015071 12.103372 4.966913 10.826296 9.843868 5.154646 4.150322 4.083604 6.349357 2.744091 2.737452 6.733574 2.181699 8.265914 8.999604 10.423288 1.094779 3.432449 8.658510 12.234464 11.502541 2.163167 3.920198 12.577757 3.406764 6.089420 5.530909 4.727740 4.319693 4.178598 4.753657 6.782957 7.052747 2.259169 6.444045 6.445390 0.000000 4.577013 9.147366 14.438525 5.142817 12.367068 11.794630 4.077205 2.763181 5.164408 6.467272 2.774900 4.049740 7.638810 2.187530 8.967969 10.192402 11.523637 3.438019 1.094323 10.454489 13.838276 12.150558 3.922043 2.157254 14.565285 3.402671 4.600275 4.138112 2.051269 3.205645 6.039628 5.606496 6.743748 6.647243 4.560508 7.557658 7.856307 4.349453 0.000000 12.213736 4.293214 4.595183 5.018356 3.217547 2.111717 6.475921 7.280772 5.002667 4.433362 7.179556 6.207743 2.920950 8.409326 3.039758 2.281833 3.339131 8.540834 9.673019 1.088288 4.537542 4.797563 9.853388 10.860084 4.906006 10.911278 6.738405 7.018857 8.338892 7.215360 4.109453 5.322053 4.920290 5.014814 6.482584 2.740039 2.520076 7.732271 9.846387 0.000000 17.251059 5.550675 3.435963 9.090739 2.098293 3.361713 10.278634 11.491638 9.493704 7.848291 11.805495 10.934648 6.602013 13.203039 5.298108 4.044592 2.709644 13.588263 14.306793 4.268951 1.103946 2.714731 14.956678 15.620216 2.195309 15.891819 10.127285 10.625264 12.385200 11.448120 8.900704 9.483779 7.962925 7.895944 11.365587 6.827527 6.666314 12.882957 14.222595 5.302022 0.000000 16.923581 6.064260 2.673898 9.121079 2.115350 2.901660 10.373138 11.421236 9.538483 8.052247 11.700298 10.880696 6.672644 13.021471 5.571196 4.196539 3.151142 13.301244 14.162239 4.013873 1.106401 3.653740 14.623459 15.419576 2.171639 15.604565 10.223437 10.888967 12.377450 11.223969 8.835461 9.726970 8.397211 8.098113 11.297917 6.604879 6.769111 12.551124 14.156624 4.909883 1.796864 0.000000 16.261067 3.833598 5.540150 7.817842 2.872003 4.156696 8.764434 10.048754 8.580117 6.480294 10.663653 10.026450 5.548028 12.109565 4.063659 3.383884 2.168262 12.728918 13.038602 4.343253 3.119861 1.105951 14.118325 14.402305 4.596047 14.872965 8.381072 9.135594 10.823315 9.960219 8.234136 8.636722 6.661515 6.200133 10.677968 5.786613 6.024500 12.194720 12.788711 5.394822 2.627029 3.326648 0.000000 16.314456 3.783581 5.462023 7.814517 2.898284 4.172278 8.797769 10.176569 8.362753 6.401488 10.652142 9.865882 5.509071 12.122631 4.021532 3.361042 2.168152 12.722586 13.091052 4.335382 3.191407 1.106760 14.128298 14.465947 4.291370 14.915363 8.563946 8.977589 10.940110 10.275267 8.028036 8.196484 6.302168 6.324632 10.419608 6.037264 5.743253 12.162744 12.857464 5.382963 2.496267 3.907789 1.786497 0.000000 15.072227 2.285176 6.398838 6.500529 3.406686 4.430488 7.348087 8.734312 7.282114 5.070338 9.378739 8.753887 4.391932 10.858209 2.869698 2.775027 2.122132 11.577929 11.729942 4.111973 4.203065 1.099975 12.981791 13.120452 5.496754 13.667028 6.986267 7.588823 9.444494 8.786591 7.095256 7.218511 5.085361 4.787101 9.444387 4.892186 4.923063 11.120207 11.420439 5.053000 3.812061 4.683027 1.794591 1.790540 0.000000 2.648538 11.480335 14.415178 7.338056 13.290608 12.261225 7.255928 5.992860 6.523411 8.768970 4.726990 5.079061 9.232138 3.474266 10.764621 11.500068 12.922033 2.191327 3.921576 11.114470 14.679596 14.006064 1.093945 3.445099 14.975621 2.170960 8.126350 7.544349 6.220899 6.092626 6.685828 7.097445 9.171778 9.398360 4.552273 8.904286 8.958641 2.514240 5.015588 10.155796 15.360530 14.959983 14.678167 14.676135 13.610805 0.000000 2.648037 11.572450 16.405796 7.447349 14.555670 13.857961 6.526922 5.120299 7.242186 8.844499 4.737740 5.885568 9.898090 3.472480 11.298873 12.439972 13.808959 3.919785 2.192358 12.546851 16.022622 14.528216 3.445413 1.093869 16.662707 2.169445 7.069194 6.591271 4.528334 5.342047 7.972168 7.693460 9.137597 9.086104 6.032191 9.722611 10.010119 5.013775 2.503538 11.827334 16.483484 16.309630 15.158255 15.244199 13.843736 4.334651 0.000000 16.872878 6.521903 2.136040 9.265291 2.714495 3.032957 10.611664 11.719497 9.265724 8.201564 11.703520 10.625413 6.830452 13.009794 5.899399 4.540349 3.771412 13.172354 14.248178 4.118999 2.181149 4.474009 14.487852 15.483536 1.112101 15.564534 10.726579 10.889324 12.687819 11.781528 8.501792 9.162209 8.222814 8.582673 10.813827 7.105340 6.475402 12.339949 14.327444 4.847865 2.558221 3.088903 4.847327 4.129693 5.434431 14.748229 16.432776 0.000000 18.197663 7.587858 2.058293 10.560218 3.433664 3.942175 11.891510 12.976072 10.694365 9.483792 13.049876 12.044556 8.078451 14.352217 7.045647 5.620456 4.615808 14.512924 15.578491 5.221733 2.168347 5.082639 15.819357 16.813195 1.103680 16.896048 11.901289 12.260807 13.953454 12.924047 9.915518 10.694560 9.616579 9.731578 12.284449 8.203126 7.871109 13.675876 15.645435 5.998408 2.478066 2.526583 5.066043 4.794785 6.162788 16.066639 17.755776 1.799235 0.000000 15.643002 6.596100 1.004381 8.578002 2.607723 1.931508 10.005944 10.879540 8.570170 7.778008 10.790324 9.778016 6.254455 11.984168 5.660130 4.223683 3.921754 12.000417 13.272564 3.200094 2.572529 5.124587 13.252503 14.426855 1.979512 14.389189 10.153250 10.498436 11.927727 10.762329 7.657520 8.745605 8.103047 8.187408 9.942173 6.156566 5.918842 11.109137 13.464137 3.619309 3.618142 2.809424 5.342855 5.305369 6.005915 13.425860 15.412087 2.433831 2.868280 0.000000 C20H24FN3O2 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 0 0 333.23130319999973 AuxInfo=1/0/N:22,18,19,23,24,12,8,13,9,7,10,21,25,20,17,14,11,26,16,15,1,6,4,5,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,26.1/rA:50FO1ONNN2CCCCC3C3CC3C3C3C3C3C3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s7;s4;s4;s8;s9s11;s10;s11;s2s13;s15;s5s16;s14;s14;s6s16;s5;s17;s18;s19;s3s21;s1s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s18;s19;s20;s21;s21;s22;s22;s22;s23;s24;s25;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5534782 0.0478208 0.0445106 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= 20910 NPrTT= 106648 LenC2= 14806 LenP2D= 45376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.51D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 280 280 281 281 281 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1189.08205263436 -1189.08957535732 -0.007522722955 -1188.80798043277 0.281594924551 -1189.30519520769 -0.497214774921 -1189.40770130087 -0.102506093185 -1189.48144928044 -0.073747979572 -1189.51046298540 -0.029013704961 -1189.51222786440 -0.001764878999 -1189.51279936740 -0.000571502998 -1189.51285320838 -0.000053840974 -1189.51286315656 -0.000009948186 -1189.51304923745 -0.000186080893 -1189.51305304668 -0.000003809228 -1189.51305077445 0.000002272228 -1189.51305531903 -0.000004544573 -1189.51305544834 -0.000000129311 -1189.51305545398 -0.000000005641 -1189.51305545435 -0.000000000370 -1189.51305545443 -0.000000000080 -1189.51305545439 0.000000000037 -1189.51305545 20 1.183739440874e+03 -6.937656286892e+03 2.482953911051e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307450 IEndB= 307450 NGot= 402653184 MDV= 402457547 LenX= 402457547 LenY= 402362242 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652372 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= 580000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 6.15D+02 1.41D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 2.07D+02 3.12D+00. 150 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 8.95D-01 9.49D-02. 150 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 4.76D-04 2.67D-03. 95 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 6.20D-08 1.95D-05. 7 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 8.49D-12 1.77D-07. 3 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 2.06D-15 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.77D-14 Solved reduced A of dimension 705 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 378.063 0.811 241.094 -15.719 5.953 141.097 574.126 -16.518 493.118 -42.756 13.801 247.493 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7927.600S 2017-11-28T12:45:55.000+01:00 -24.27122 -18.75656 -18.73961 -14.09823 -14.04742 -13.99281 -9.99890 -9.98956 -9.97654 -9.96199 -9.95396 -9.94758 -9.92910 -9.92737 -9.92472 -9.92204 -9.92177 -9.91957 -9.91956 -9.91843 -9.91778 -9.91587 -9.91543 -9.91065 -9.90368 -9.90203 -1.09877 -0.98715 -0.95027 -0.91401 -0.84894 -0.80225 -0.79437 -0.75877 -0.74420 -0.71173 -0.69379 -0.68797 -0.68573 -0.67210 -0.66164 -0.61660 -0.59481 -0.58834 -0.57910 -0.55777 -0.55632 -0.53519 -0.51748 -0.49581 -0.48801 -0.47426 -0.46581 -0.46301 -0.45644 -0.43958 -0.43388 -0.42551 -0.42436 -0.41687 -0.41303 -0.40585 -0.40313 -0.39527 -0.39060 -0.38870 -0.38728 -0.38202 -0.38115 -0.37425 -0.37242 -0.36432 -0.35967 -0.35219 -0.35113 -0.34878 -0.34142 -0.33773 -0.33488 -0.32237 -0.31649 -0.30699 -0.30288 -0.29715 -0.29409 -0.28711 -0.25437 -0.24647 -0.24595 -0.24002 -0.23699 -0.20930 -0.20814 -0.19742 -0.16805 -0.08834 -0.06023 -0.05114 -0.05050 0.00543 0.04325 0.04755 0.06022 0.06731 0.06893 0.07231 0.08512 0.08798 0.09396 0.09589 0.10145 0.10408 0.10570 0.11023 0.11222 0.12237 0.12552 0.12849 0.13549 0.13821 0.14116 0.14273 0.14692 0.15325 0.15652 0.15797 0.16180 0.16325 0.16994 0.17035 0.17347 0.18409 0.18641 0.18954 0.19251 0.19694 0.20108 0.20446 0.20958 0.21470 0.21927 0.22492 0.22885 0.23269 0.24335 0.24465 0.25029 0.26205 0.26955 0.27221 0.27671 0.27826 0.27914 0.28715 0.29230 0.29447 0.29789 0.30627 0.30676 0.31390 0.31624 0.32227 0.32755 0.33080 0.33231 0.33803 0.34283 0.35013 0.35425 0.35639 0.36365 0.36638 0.37124 0.37545 0.37794 0.38155 0.38418 0.39471 0.39933 0.40112 0.40551 0.41106 0.41370 0.41966 0.43081 0.43525 0.44391 0.45182 0.45778 0.46183 0.46752 0.47932 0.48703 0.49458 0.50134 0.50609 0.51273 0.51821 0.52880 0.53840 0.54838 0.55898 0.57027 0.58003 0.59104 0.59288 0.60286 0.61519 0.61710 0.62432 0.63476 0.63765 0.64318 0.65707 0.68207 0.70658 0.72208 0.74041 0.75636 0.77463 0.78429 0.79858 0.81533 0.82466 0.83169 0.85158 0.85923 0.86283 0.87914 0.89142 0.89585 0.90046 0.91009 0.91135 0.92218 0.92450 0.92612 0.94257 0.95669 0.96475 0.97423 0.98652 0.99096 0.99539 1.00321 1.02815 1.03366 1.04148 1.04827 1.06252 1.07068 1.09053 1.09676 1.09808 1.10449 1.11024 1.12596 1.12970 1.13845 1.15516 1.15971 1.19143 1.19814 1.19997 1.20899 1.22477 1.24785 1.25247 1.27239 1.27828 1.29924 1.33763 1.35691 1.39490 1.43064 1.44990 1.48071 1.51591 1.60952 1.66526 1.67170 1.92872 22.29138 22.35321 22.46294 22.47377 22.53998 22.55474 22.55781 22.57483 22.57676 22.58398 22.59646 22.60749 22.62694 22.66623 22.67853 22.68055 22.68661 22.71799 22.74348 22.77260 31.43707 31.49677 31.55188 41.51191 41.54344 52.99124 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 49 50 F 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 H H H -0.207663 -0.247400 -0.445116 -0.084413 -0.162474 -0.078997 -0.380132 -0.525208 -0.383556 -0.351529 0.317832 -0.403782 -0.520265 0.353116 0.145231 0.025470 0.304238 -0.359432 -0.373763 -0.405778 -0.372880 -0.785757 -0.383011 -0.385769 -0.302980 0.318500 0.220033 0.185404 0.200962 0.240268 0.223541 0.190503 0.188344 0.241243 0.221740 0.256038 0.239059 0.243962 0.226281 0.271694 0.218405 0.258809 0.240558 0.238345 0.315212 0.253461 0.252729 0.191025 0.214654 0.363249 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 26 F 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 -0.207663 -0.247400 -0.081868 -0.084413 -0.162474 -0.078997 0.025305 -0.083979 0.030489 0.078059 0.317832 -0.182041 -0.025169 0.353116 0.145231 0.025470 0.304238 -0.115470 -0.147482 -0.134084 0.104334 0.008358 -0.129550 -0.133039 0.102699 0.318500 0.00000 -1.14704310e+00 -1.07007810e+00 3.47277725e-01 3.78062581e+02 8.10638985e-01 2.41094382e+02 -1.57192486e+01 5.95318996e+00 1.41096539e+02 -11.7323 -3.8157 0.0007 0.0009 0.0013 0.9139 10.8799 16.0098 21.8673 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.6326 15.6634 21.8381 33.8452 39.9764 50.1674 65.6602 77.7359 93.7043 106.4934 115.8744 128.5306 137.8147 143.7790 181.7956 204.8076 216.9047 223.9452 243.6718 260.1217 267.7820 290.5358 308.3496 329.3492 343.5857 367.2857 392.2190 408.4958 412.7977 425.2382 472.3109 477.7467 496.2830 509.4961 541.1462 542.4503 559.9887 617.3629 629.9071 633.6898 649.3710 687.0248 698.5894 709.6591 716.6691 727.0952 766.2882 793.8396 797.0130 807.4842 812.2807 822.7671 846.0844 859.8565 860.2309 923.0586 927.9893 933.7859 941.9109 954.3285 956.8222 960.6974 982.6497 990.9929 1003.7035 1021.5453 1041.2864 1049.0750 1051.6649 1066.8175 1076.3199 1087.2034 1089.2534 1107.8910 1133.8797 1153.4433 1156.6563 1162.3050 1191.4084 1192.7117 1196.1757 1205.7837 1211.1552 1229.8024 1236.7673 1259.7108 1263.1033 1265.0442 1292.2061 1294.0693 1303.2975 1311.1517 1335.2857 1343.1146 1350.5516 1352.0797 1359.5491 1368.2859 1375.5541 1395.0458 1399.6377 1405.3056 1408.1536 1427.7376 1435.7785 1442.7805 1451.3456 1454.2872 1459.1355 1464.5030 1465.4580 1477.1658 1480.2700 1492.0799 1495.1214 1539.0959 1577.5612 1589.9302 1608.6928 1664.3977 2786.0635 2845.3304 2865.8193 2950.8741 2971.6953 2978.1949 2978.9932 2980.8384 3005.8067 3023.9347 3030.9999 3038.2703 3054.3095 3056.6851 3068.2098 3078.4525 3115.9506 3116.6362 3146.6574 3149.2326 3172.8298 3176.3945 3224.8317 3324.1495 4.2246 5.3127 4.8396 4.9215 5.1824 4.1783 4.6105 6.4946 2.8828 2.6908 1.0350 5.6692 4.9441 3.5009 3.9152 3.9911 2.0295 4.4466 3.6503 4.1062 3.8233 5.6655 4.1846 2.5988 2.0885 5.1397 4.0909 4.2402 3.0090 3.6230 3.0000 3.3547 4.8895 3.3520 2.8321 2.9859 3.1066 5.1414 6.9789 5.0181 3.6811 2.9740 1.7239 2.0511 3.3032 4.2928 2.4061 2.3510 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