Gaussian 09 GINC-KIMIK2022 CBGUSER 000218007 EM64L-G09RevD.01 29-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 296.2374999999998 0 1 AuxInfo=1/0/N:12,24,23,21,22,19,20,11,13,14,16,17,9,7,8,5,6,15,10,18,4,3,2,1/E:(4,5)(6,7)(9,10)(11,12)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3/rA:52ONNCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s5;s3s6;s4;s4;s9;s3;s10;s10;s11;s13;s14;s1s16s17;s15;s15;s19;s20;s21s22;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s14;s16;s17;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22363.inp" -scrdir="/scratch/" chk=000218007.chk nprocshared=4 mem=7GB #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 000218007 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 16 14 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 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 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 R53 R54 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 24 24 24 18 24 4 5 6 7 8 12 9 10 25 7 26 27 8 28 29 30 31 32 33 11 34 35 13 14 15 36 37 38 39 40 16 41 17 42 19 20 18 43 18 44 21 45 22 46 23 47 23 48 49 50 51 52 1.379 1.4473 1.5125 1.503 1.5028 1.5005 1.5005 1.4936 1.5488 1.5183 1.1234 1.5411 1.1131 1.1122 1.5417 1.1118 1.1114 1.1105 1.1118 1.1117 1.1106 1.5346 1.1097 1.1082 1.4066 1.4012 1.5046 1.1082 1.1113 1.0998 1.1018 1.1018 1.3904 1.0901 1.3981 1.0929 1.4038 1.4034 1.41 1.087 1.3998 1.0839 1.397 1.0883 1.3975 1.0876 1.3987 1.0886 1.3983 1.0886 1.0873 1.0936 1.0978 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A93 A94 A95 A96 A97 18 4 4 5 7 7 8 2 2 2 9 9 10 2 2 2 7 7 26 2 2 2 8 8 28 3 3 3 5 5 30 3 3 3 6 6 32 4 4 4 11 11 34 4 4 13 9 9 9 15 15 36 3 3 3 38 38 39 10 10 16 10 10 17 11 11 19 13 13 18 14 14 18 1 1 16 15 15 21 15 15 22 19 19 23 20 20 23 21 21 22 1 1 1 50 50 51 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 24 5 6 6 8 12 12 9 10 25 10 25 25 7 26 27 26 27 27 8 28 29 28 29 29 5 30 31 30 31 31 6 32 33 32 33 33 11 34 35 34 35 35 13 14 14 15 36 37 36 37 37 38 39 40 39 40 40 16 41 41 17 42 42 19 20 20 18 43 43 18 44 44 16 17 17 21 45 45 22 46 46 23 47 47 23 48 48 22 49 49 50 51 52 51 52 52 117.8266 111.0768 111.419 108.3741 109.4369 110.3934 110.3955 108.9075 109.8608 110.7742 109.4924 108.544 109.2364 109.3522 108.6274 112.6723 109.1632 109.6066 107.3456 109.4411 112.5992 108.9056 109.7302 108.8372 107.2389 109.2173 108.2058 112.9838 109.2796 109.6431 107.4348 109.5972 112.9104 108.1263 109.5604 109.1498 107.4066 111.615 110.1481 109.7699 109.7165 110.2265 105.1698 119.7467 120.7245 119.5184 110.5731 110.2589 109.8372 110.5761 110.3574 105.1076 115.0951 108.9259 108.9005 108.3662 108.3527 106.8969 120.7078 119.9926 119.2995 120.9633 119.3002 119.7329 120.168 120.3416 119.4895 118.6483 121.804 119.5477 118.3965 119.9094 121.6941 112.5942 125.6406 121.7651 120.1435 119.8971 119.9594 120.1331 120.0262 119.8407 120.2423 119.8363 119.9213 120.2487 119.8219 119.9294 119.7426 120.1198 120.1376 110.3531 101.792 110.3576 110.9869 111.9358 110.9795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D136 D137 24 24 18 18 18 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 8 8 8 12 12 12 7 7 7 12 12 12 7 7 7 8 8 8 2 2 2 10 10 10 25 25 25 2 2 9 9 25 25 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 4 4 4 34 34 34 35 35 35 4 4 14 14 4 4 13 13 9 9 36 36 37 37 10 10 41 41 10 10 42 42 11 11 20 20 11 11 19 19 13 13 43 43 14 14 44 44 15 15 45 45 15 15 46 46 19 19 47 47 20 20 48 48 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 18 18 24 24 24 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 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 16 17 50 51 52 9 10 25 9 10 25 7 26 27 7 26 27 8 28 29 8 28 29 5 30 31 5 30 31 6 32 33 6 32 33 38 39 40 38 39 40 11 34 35 11 34 35 11 34 35 13 14 13 14 13 14 3 30 31 3 30 31 3 30 31 3 32 33 3 32 33 3 32 33 15 36 37 15 36 37 15 36 37 16 41 16 41 17 42 17 42 19 20 19 20 19 20 18 43 18 43 18 44 18 44 21 45 21 45 22 46 22 46 1 17 1 17 1 16 1 16 23 47 23 47 23 48 23 48 22 49 22 49 21 49 21 49 -179.856 0.2296 -62.2326 179.8833 62.0058 -64.4295 175.6535 54.8771 174.6353 54.7183 -66.0582 175.7541 56.7066 -62.0945 -61.5346 179.4179 60.6167 -176.5085 61.1681 -57.6393 60.9882 -61.3351 179.8575 -59.8368 -178.7009 62.476 178.4639 59.5998 -59.2233 59.4745 -62.957 178.3522 -178.8275 58.741 -59.9497 60.5682 -61.3291 -177.5715 -60.5625 177.5403 61.2978 174.5366 52.4017 -62.9435 -65.3185 172.5465 57.2013 53.8498 -68.2852 176.3696 -129.0366 52.1412 111.403 -67.4192 -7.3371 173.8408 61.2227 179.4165 -63.0744 179.9377 -61.8685 55.6407 -62.75 55.4438 172.953 -60.3112 64.0935 -178.5548 63.7116 -171.8837 -54.5319 -179.2229 -54.8181 62.5336 -178.9226 -56.3286 59.0437 -56.5397 66.0543 -178.5733 58.8195 -178.5865 -63.2142 -178.6021 1.3519 0.2343 -179.8116 178.7154 -1.9797 -0.1095 179.1954 -86.8909 92.7564 150.7005 -29.6523 34.8368 -145.516 -0.1397 179.8903 179.9059 -0.0641 -0.1043 179.8891 -179.4062 0.5871 179.8262 -0.1281 0.176 -179.7783 -179.8417 0.1531 -0.1921 179.8028 -179.9994 -0.0812 -0.0287 179.8895 -179.8911 0.2018 0.1156 -179.7914 -0.0521 179.9259 179.9021 -0.1199 0.0845 -179.8988 -179.9104 0.1063 -0.0567 179.9263 179.9653 -0.0517 0.0405 -179.9425 -179.9761 0.0409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 298 312 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 52 52 52 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= 20100 NPrTT= 101164 LenC2= 16882 LenP2D= 51515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.88D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 298 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00324 0.00356 0.00378 0.00458 0.00487 0.00607 0.00703 0.00731 0.00887 0.01066 0.01343 0.01502 0.01510 0.01969 0.02011 0.02029 0.02049 0.02069 0.02079 0.02085 0.02090 0.02096 0.02102 0.02105 0.02107 0.02110 0.02113 0.02117 0.02119 0.02132 0.02162 0.02524 0.03578 0.04068 0.04215 0.04395 0.04468 0.04689 0.04789 0.05281 0.05398 0.05502 0.05589 0.06025 0.06101 0.06560 0.06840 0.07243 0.07667 0.08415 0.08773 0.08855 0.08873 0.08999 0.09044 0.09171 0.09617 0.09921 0.10594 0.12080 0.12667 0.12741 0.14189 0.15570 0.15764 0.15906 0.15991 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16014 0.16087 0.16278 0.16528 0.18181 0.19830 0.21443 0.21728 0.21986 0.21996 0.22054 0.22945 0.23324 0.23672 0.23871 0.24738 0.25031 0.25389 0.26474 0.27192 0.27199 0.28169 0.28585 0.29474 0.30043 0.30799 0.31138 0.31470 0.31844 0.31964 0.32145 0.32268 0.32376 0.32395 0.32420 0.32431 0.32507 0.32544 0.32586 0.32684 0.32771 0.32807 0.33192 0.33454 0.33482 0.33636 0.33878 0.34100 0.34396 0.34512 0.34643 0.34829 0.34976 0.34996 0.35055 0.35113 0.35154 0.35319 0.36110 0.38917 0.40469 0.41295 0.41618 0.41646 0.42016 0.44663 0.45111 0.45247 0.45435 0.45863 0.45935 0.46568 0.49106 0.50121 RFO step: Lambda=-4.21270168D-08. 1 2 3 0.00163974 0.00000229 0.00000000 0.00000139 0.00000015 0.00000015 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 R53 R54 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 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2.67965 2.67383 2.87616 2.09470 2.08834 2.11748 2.08841 2.08825 2.66131 2.07338 2.66975 2.07063 2.68252 2.68158 2.67717 2.06791 2.68014 2.06827 2.67013 2.07385 2.67130 2.07419 2.67326 2.07160 2.67237 2.07156 2.07099 2.09345 2.07870 2.09335 2.04971 2.00594 1.93557 1.90773 1.91969 1.96343 1.96549 1.94879 1.91386 1.92117 1.92890 1.86736 1.88215 1.92922 1.91439 1.94615 1.88333 1.89925 1.88998 1.93834 1.93544 1.89868 1.89726 1.90878 1.88446 1.93908 1.89858 1.94486 1.90390 1.89289 1.88336 1.92694 1.94632 1.89829 1.89857 1.90829 1.88468 1.97918 1.91986 1.90128 1.87607 1.91284 1.87159 2.11821 2.10141 2.06295 1.94678 1.89773 1.90800 1.91973 1.92417 1.86544 1.97816 1.91517 1.91408 1.88444 1.88436 1.88511 2.11717 2.08561 2.08041 2.11960 2.06771 2.09550 2.10505 2.11318 2.06445 2.08951 2.12223 2.07144 2.08412 2.08607 2.11299 2.01391 2.17626 2.09300 2.11141 2.08090 2.09086 2.11195 2.08199 2.08923 2.09700 2.09265 2.09353 2.09635 2.09286 2.09396 2.08521 2.09890 2.09906 1.94457 1.83532 1.94429 1.91367 1.91063 1.91399 -3.14039 0.00686 -1.07693 3.13437 1.06226 -0.85258 -2.99653 1.21875 -3.02716 1.11207 -0.95583 3.09587 1.02128 -1.07218 -0.99819 -3.07277 1.11694 -3.04460 1.12701 -0.94294 1.00935 -1.10222 3.11101 -1.00177 -3.09780 1.11119 3.07517 0.97915 -1.09505 1.00031 -1.11252 3.09414 -3.07780 1.09256 -0.98397 1.08780 -1.02021 -3.08825 -1.09358 3.08159 1.01355 -3.10024 1.08161 -0.96515 -0.96489 -3.06621 1.17021 1.07984 -1.02149 -3.06825 -2.31224 0.86793 1.81525 -1.28776 -0.22033 2.95985 1.01003 3.10288 -1.13320 3.10337 -1.08695 0.96014 -1.13270 0.96016 3.00726 -1.01781 1.12321 -3.10561 1.11609 -3.02608 -0.97171 -3.11347 -0.97246 1.08191 -3.07940 -0.95941 1.07125 -0.95344 1.16655 -3.08597 1.07512 -3.08808 -1.05741 -3.09735 0.04799 0.00648 -3.13136 3.09887 -0.07201 -0.00534 3.10696 -1.50138 1.60541 2.67463 -0.50176 0.62181 -2.55458 -0.00128 -3.13934 3.13658 -0.00148 -0.00097 3.13559 -3.11282 0.02374 3.10487 -0.04329 -0.00287 3.13215 -3.10492 0.04248 0.00266 -3.13313 -3.14143 -0.00521 -0.00326 3.13296 -3.14119 0.00631 0.00552 -3.13017 0.00047 3.13694 -3.13451 0.00196 -0.00005 -3.13686 3.13571 -0.00109 0.00219 3.13812 -3.13428 0.00165 -0.00240 -3.13833 3.13440 -0.00153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000007 0.008959 0.001640 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.446352e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 24 24 24 18 24 4 5 6 7 8 12 9 10 25 7 26 27 8 28 29 30 31 32 33 11 34 35 13 14 15 36 37 38 39 40 16 41 17 42 19 20 18 43 18 44 21 45 22 46 23 47 23 48 49 50 51 52 1.4059 1.4638 1.5002 1.4869 1.4898 1.4796 1.4809 1.4742 1.5562 1.5319 1.1241 1.5385 1.1025 1.1199 1.5349 1.1194 1.1035 1.1067 1.1215 1.1211 1.1065 1.5537 1.1057 1.1077 1.418 1.4149 1.522 1.1085 1.1051 1.1205 1.1052 1.1051 1.4083 1.0972 1.4128 1.0957 1.4195 1.419 1.4167 1.0943 1.4183 1.0945 1.4129 1.0974 1.4136 1.0976 1.4146 1.0962 1.4141 1.0962 1.0959 1.1078 1.1 1.1077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A93 A94 A95 A96 A97 18 4 4 5 7 7 8 2 2 2 9 9 10 2 2 2 7 7 26 2 2 2 8 8 28 3 3 3 5 5 30 3 3 3 6 6 32 4 4 4 11 11 34 4 4 13 9 9 9 15 15 36 3 3 3 38 38 39 10 10 16 10 10 17 11 11 19 13 13 18 14 14 18 1 1 16 15 15 21 15 15 22 19 19 23 20 20 23 21 21 22 1 1 1 50 50 51 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 24 5 6 6 8 12 12 9 10 25 10 25 25 7 26 27 26 27 27 8 28 29 28 29 29 5 30 31 30 31 31 6 32 33 32 33 33 11 34 35 34 35 35 13 14 14 15 36 37 36 37 37 38 39 40 39 40 40 16 41 41 17 42 42 19 20 20 18 43 43 18 44 44 16 17 17 21 45 45 22 46 46 23 47 47 23 48 48 22 49 49 50 51 52 51 52 52 117.4487 114.9313 110.9011 109.2995 110.0024 112.5083 112.6292 111.657 109.6576 110.0738 110.5164 106.9905 107.8424 110.5323 109.6825 111.5084 107.907 108.8243 108.2882 111.0589 110.8958 108.7855 108.7044 109.3646 107.9691 111.1023 108.7824 111.4406 109.0837 108.453 107.9005 110.4111 111.5205 108.7684 108.7768 109.3343 107.9759 113.3987 110.0014 108.9342 107.492 109.5972 107.2329 121.3662 120.399 118.1993 111.5403 108.7354 109.316 109.9969 110.2492 106.878 113.3479 109.7384 109.6717 107.9638 107.9595 108.0034 121.3046 119.4971 119.1979 121.4439 118.4726 120.0621 120.6032 121.0825 118.2854 119.7187 121.5927 118.6883 119.4096 119.5253 121.0644 115.3868 124.6904 119.922 120.9747 119.2271 119.7972 121.0038 119.2907 119.7048 120.149 119.9005 119.9498 120.1135 119.9112 119.9748 119.4733 120.2588 120.2671 111.4145 105.1585 111.399 109.644 109.4733 109.6619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D135 D136 24 24 18 18 18 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 8 8 8 12 12 12 7 7 7 12 12 12 7 7 7 8 8 8 2 2 2 10 10 10 25 25 25 2 2 9 9 25 25 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 4 4 4 34 34 34 35 35 35 4 4 14 14 4 4 13 13 9 9 36 36 37 37 10 10 41 41 10 10 42 42 11 11 20 20 11 11 19 19 13 13 43 43 14 14 44 44 15 15 45 45 15 15 46 46 19 19 47 47 20 20 48 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 18 18 24 24 24 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 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 16 17 50 51 52 9 10 25 9 10 25 7 26 27 7 26 27 8 28 29 8 28 29 5 30 31 5 30 31 6 32 33 6 32 33 38 39 40 38 39 40 11 34 35 11 34 35 11 34 35 13 14 13 14 13 14 3 30 31 3 30 31 3 30 31 3 32 33 3 32 33 3 32 33 15 36 37 15 36 37 15 36 37 16 41 16 41 17 42 17 42 19 20 19 20 19 20 18 43 18 43 18 44 18 44 21 45 21 45 22 46 22 46 1 17 1 17 1 16 1 16 23 47 23 47 23 48 23 48 22 49 22 49 21 49 21 -179.9185 0.4045 -61.7107 179.5797 60.8567 -48.8585 -171.6972 69.8169 -173.4458 63.7155 -54.7705 177.3693 58.5091 -61.4366 -57.2064 -176.0666 63.9877 -174.4421 64.5718 -54.0262 57.8366 -63.1495 178.2524 -57.3844 -177.4775 63.6838 176.169 56.076 -62.7628 57.2911 -63.7676 177.2612 -176.3305 62.6108 -56.3604 62.3444 -58.4377 -176.9268 -62.6773 176.5406 58.0516 -177.6238 61.9762 -55.2931 -55.2763 -175.6763 67.0544 61.8801 -58.5199 -175.7893 -132.4916 49.7114 103.9969 -73.8001 -12.6325 169.5705 57.8741 177.7882 -64.9337 177.807 -62.279 54.9991 -64.8987 55.0153 172.2934 -58.3014 64.3769 -177.9302 63.9659 -173.3558 -55.6629 -178.3738 -55.6955 61.9974 -176.44 -54.9672 61.3761 -54.6283 66.8445 -176.8123 61.5981 -176.9291 -60.5858 -177.4712 2.7466 0.3728 -179.4094 177.5564 -4.1271 -0.3093 178.0072 -85.8585 92.1541 153.4035 -28.5838 35.7864 -146.2009 -0.072 -179.868 179.7108 -0.0852 -0.0534 179.6556 -178.3436 1.3655 177.9016 -2.4786 -0.1657 179.4541 -177.9031 2.4266 0.1545 -179.5158 -179.9944 -0.3008 -0.1925 179.5011 -179.9746 0.362 0.3209 -179.3425 0.0268 179.7336 -179.5909 0.116 -0.0044 -179.7303 179.6646 -0.0614 0.1265 179.802 -179.5802 0.0952 -0.1375 -179.813 179.5882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 296.2374999999998 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 0.7273 0.4476 -1.7689 1.9642 -144.0907 -134.3020 -137.6969 5.3350 -4.5818 -9.5430 -5.3942 4.3946 0.9996 5.3350 -4.5818 -9.5430 -28.6507 61.8115 14.7458 8.2108 -10.5156 -39.8276 -7.8293 33.1198 -54.8585 11.9998 -7881.8284 -5701.4340 -805.4426 197.1314 185.7809 192.0766 -218.0020 104.3043 9.0611 -2327.1955 -1505.5963 -1101.5847 -37.5105 -142.5911 58.3395 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:12,24,23,21,22,19,20,11,13,14,16,17,9,7,8,5,6,15,10,18,4,3,2,1/E:(4,5)(6,7)(9,10)(11,12)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3/rA:52ONNCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s5;s3s6;s4;s4;s9;s3;s10;s10;s11;s13;s14;s1s16s17;s15;s15;s19;s20;s21s22;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s14;s16;s17;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1961416 0.1524198 0.0937357 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= 278 279 279 279 280 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 20100 NPrTT= 101164 LenC2= 16784 LenP2D= 51196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 6.20D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 279 279 280 280 280 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -999.970682629006 -1000.10718928047 -0.136506651462 -1000.32700789770 -0.219818617235 -1000.32758849241 -0.000580594703 -1000.35022488537 -0.022636392966 -1000.35092765742 -0.000702772049 -1000.35096101160 -0.000033354178 -1000.35097155819 -0.000010546591 -1000.35091075349 0.000060804698 -1000.35091675542 -0.000006001927 -1000.35091502542 0.000001729994 -1000.35091738582 -0.000002360392 -1000.35091742403 -0.000000038218 -1000.35091742453 -0.000000000493 -1000.35091742461 -0.000000000084 -1000.35091742460 0.000000000010 -1000.35091742 16 9.957795943397e+02 -6.311911085031e+03 2.322927182643e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285054 IEndB= 285054 NGot= 939524096 MDV= 939343595 LenX= 939343595 LenY= 939255538 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. 2.86124958e-01 1.76085273e-01 -6.95933403e-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 51 52 8 7 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 1 1 1 0.001920350 0.010821182 0.003757987 0.001877551 -0.002483137 0.014437421 0.000333944 0.000361026 -0.018132499 0.003129816 -0.006252460 -0.012030588 -0.003740029 0.000920184 -0.013782349 0.000769029 0.003827727 -0.011712760 0.002527513 -0.001984172 0.013219359 0.000811519 -0.003166623 0.013537967 0.003019332 -0.004722236 0.000499974 -0.001758041 -0.011172026 0.007077595 0.000554932 0.007441159 0.003958748 -0.000573673 -0.000592638 0.017589636 -0.000966977 -0.002349312 0.004902849 -0.002342219 -0.006468708 -0.006185764 0.006973949 0.005279715 0.007886843 -0.000319902 -0.000875351 -0.000586716 0.000451391 0.000795686 -0.004092335 0.000008219 0.004805648 0.013152786 0.001825173 0.002415957 -0.002454016 0.000408341 -0.002486831 0.001896260 -0.003676874 0.005285892 -0.008917572 -0.005578589 -0.008712950 0.004109098 -0.008892988 -0.002092929 -0.003565049 0.001044860 0.008851337 0.010213938 0.000550742 0.000409402 -0.001431851 0.007947609 -0.000909889 0.000325816 0.002522917 0.001289300 0.003125657 -0.000988823 -0.002788961 0.002816691 -0.001660232 -0.005008057 0.000548127 0.001037707 0.001792946 0.000200325 0.000767329 0.002876542 -0.003275686 -0.002657205 -0.000866657 -0.003843494 -0.001913945 -0.001060466 -0.000092824 -0.003172138 0.004541911 0.002599961 0.001413820 0.001742070 0.001551475 0.000468213 -0.002944090 -0.000355144 0.000222193 -0.003007472 -0.002024212 -0.002583443 0.003082418 -0.010187513 -0.001203487 -0.002478657 -0.000264924 0.002299629 0.001373863 -0.000021573 -0.000520994 -0.002746279 0.003600212 0.000294651 -0.002091261 -0.000717324 0.000694895 0.004074770 0.002049395 0.001111990 0.002913627 -0.006311018 0.003530768 0.004629901 -0.001359247 0.002855059 -0.002357047 0.005247232 -0.002262869 0.002701856 -0.003979620 -0.003180516 -0.003823383 0.002058236 -0.005462177 -0.001189930 -0.002020529 0.005706126 -0.001517890 -0.007454558 0.001194606 0.003432531 -0.007484223 -0.004819052 0.000482766 -0.008080199 0.018132499 0.005138903 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1000.36084663093 -1000.36091381748 -0.000067186548 -1000.36105309634 -0.000139278860 -1000.36105603168 -0.000002935342 -1000.36105705023 -0.000001018553 -1000.36105907118 -0.000002020943 -1000.36105942875 -0.000000357571 -1000.36105943390 -0.000000005156 -1000.36105943395 -0.000000000045 -1000.36105943399 -0.000000000043 -1000.36105943 10 9.951226165722e+02 -6.279638839153e+03 2.307128050090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285054 IEndB= 285054 NGot= 939524096 MDV= 939343595 LenX= 939343595 LenY= 939255538 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.789259 -13.983934 -13.981737 -9.960486 -9.949466 -9.927773 -9.911399 -9.910142 -9.909539 -9.908057 -9.905519 -9.905357 -9.903510 -9.901864 -9.901299 -9.900813 -9.900600 -9.899488 -9.899208 -9.899036 -9.897955 -9.897218 -9.892169 -9.891580 -0.964323 -0.851374 -0.816750 -0.772297 -0.770399 -0.719530 -0.692908 -0.681637 -0.675309 -0.666965 -0.664361 -0.642364 -0.629393 -0.594777 -0.573514 -0.558179 -0.551736 -0.539043 -0.536359 -0.515818 -0.503541 -0.481981 -0.474627 -0.454760 -0.441947 -0.435793 -0.416295 -0.411467 -0.409996 -0.405728 -0.403913 -0.398235 -0.397111 -0.395182 -0.383909 -0.376360 -0.371185 -0.370241 -0.366253 -0.363752 -0.351970 -0.345112 -0.341114 -0.333549 -0.329628 -0.321793 -0.319892 -0.306682 -0.304533 -0.302099 -0.298787 -0.293776 -0.291842 -0.283626 -0.279549 -0.275531 -0.274021 -0.263855 -0.224155 -0.219413 -0.211103 -0.186703 -0.162130 -0.157152 -0.036347 -0.031795 -0.029629 -0.023175 0.045891 0.077868 0.086050 0.091465 0.092082 0.094021 0.095454 0.098184 0.105124 0.108030 0.112990 0.118398 0.121491 0.130352 0.131323 0.135546 0.140749 0.142654 0.145730 0.149141 0.154503 0.157416 0.160848 0.162784 0.165781 0.168320 0.169417 0.173249 0.176760 0.183786 0.184679 0.187399 0.192177 0.194064 0.197107 0.197233 0.201963 0.202679 0.212419 0.213463 0.222026 0.227559 0.229623 0.233274 0.235688 0.243443 0.246911 0.249627 0.262098 0.268453 0.272156 0.290312 0.293427 0.294844 0.296123 0.301290 0.304949 0.307160 0.319322 0.321685 0.322813 0.328095 0.332815 0.339839 0.344504 0.348538 0.354364 0.357544 0.363081 0.364932 0.366441 0.369248 0.372911 0.379457 0.381568 0.386746 0.394882 0.399746 0.403896 0.405253 0.411068 0.414976 0.419371 0.423642 0.432587 0.437107 0.444443 0.446987 0.447398 0.451302 0.466082 0.474679 0.481597 0.490443 0.496375 0.497834 0.519874 0.520563 0.535729 0.537555 0.552895 0.564813 0.580167 0.582016 0.593948 0.598560 0.617899 0.621883 0.630475 0.635039 0.636874 0.654863 0.663189 0.673779 0.681982 0.690086 0.704697 0.741009 0.755108 0.760018 0.785880 0.792266 0.798506 0.814757 0.830878 0.849315 0.859096 0.876485 0.885154 0.898766 0.918858 0.922163 0.925633 0.927405 0.937985 0.945020 0.947756 0.964319 0.980446 0.985050 1.009910 1.031663 1.035089 1.038940 1.044152 1.049697 1.050605 1.063912 1.072701 1.076083 1.080406 1.083119 1.116976 1.119009 1.134122 1.142400 1.152393 1.157674 1.159375 1.165426 1.177504 1.199907 1.214127 1.229455 1.236825 1.246772 1.267601 1.283473 1.308587 1.322267 1.351506 1.389958 1.413955 1.440843 1.505130 1.512325 1.538496 1.554318 1.675599 1.795976 22.315820 22.361862 22.509765 22.513954 22.538895 22.551261 22.560141 22.583784 22.587936 22.591142 22.614846 22.639291 22.648515 22.675841 22.681505 22.691500 22.699710 22.705559 22.735265 22.784588 22.796579 31.537136 31.578571 41.564289 29.116518 22.048869 22.049513 15.957157 15.958371 15.958423 15.957647 15.957164 15.957614 15.955464 15.956909 15.957639 15.954455 15.954555 15.954331 15.956000 15.955889 15.956366 15.954463 15.954213 15.954969 15.954895 15.956367 15.956588 2.538703 1.649993 1.772081 1.517628 1.508668 1.460277 1.585708 1.465633 1.589817 1.602489 1.611353 1.542129 1.634571 1.596997 1.444204 1.535763 1.421066 1.429148 1.578832 1.452893 1.362663 1.275450 1.420273 1.014203 1.165309 1.276276 1.284193 1.165811 1.170963 1.191104 1.188243 1.210461 1.242957 1.196162 1.375666 1.229494 1.158219 1.282848 1.181891 1.251717 1.343493 1.192428 1.208790 1.163234 1.148301 1.192852 1.191158 1.410376 1.349248 1.209189 1.178863 1.342741 1.434480 1.366186 1.557289 1.701108 1.653621 1.562237 1.130809 1.131473 1.221649 1.692181 1.664943 1.638422 1.357322 1.366261 1.440646 1.632817 1.885363 1.224737 1.270734 1.110244 1.437181 1.202523 1.179391 1.543543 1.370632 1.308245 1.235555 1.323021 1.235695 1.247430 1.085689 1.143900 1.174740 1.159772 1.285510 1.359189 1.451742 1.262204 1.376249 1.331865 1.313442 1.339130 1.225889 1.280493 1.450693 1.323004 1.421299 1.398223 1.373318 1.346555 1.496727 1.315417 1.155440 1.441350 1.572929 1.260485 1.094119 1.421792 1.327325 1.132173 1.344890 1.468263 1.513595 1.193668 1.321150 1.339073 1.397301 1.568495 1.260747 1.326939 1.721034 1.705671 1.545789 1.746235 1.686355 1.443012 1.528392 1.703999 1.585618 1.773355 1.865994 1.832585 1.795256 1.851794 2.031115 1.828887 1.979110 1.571058 1.694771 1.486213 1.753010 1.714903 1.627627 1.972639 1.944683 1.690300 1.982583 2.159019 1.858480 1.954018 2.134516 1.978931 1.917773 1.773821 2.193826 2.220338 2.071946 2.026356 2.069279 1.923644 1.910875 2.070478 1.988257 2.138200 1.932704 2.055910 2.114556 2.076343 1.835193 2.132536 2.378930 2.114059 2.203216 2.227942 2.669008 2.769200 2.991712 2.268001 2.137506 2.150024 2.010028 2.250717 2.013522 2.612826 2.540320 2.281902 2.626939 2.390707 2.565417 2.309179 2.752133 2.833164 2.737178 2.755214 2.548897 2.673322 2.904370 2.855855 2.872813 2.841275 2.903125 2.873621 2.739203 2.848758 2.893056 3.008600 2.860486 2.847466 2.773887 2.825639 2.800143 2.599554 2.966437 2.887680 2.823848 2.711672 2.855749 2.787530 2.809466 2.803639 2.619185 2.706254 2.754315 2.667355 2.668936 2.687024 2.642099 2.699690 2.758469 2.653633 2.721533 2.929630 2.731183 2.735999 2.856521 2.846743 2.870367 2.928708 2.889047 2.877286 2.968219 3.143943 3.497819 3.338720 3.931678 5.380024 57.407897 57.406015 57.402504 57.391134 57.408977 57.407707 57.406176 57.403165 57.405445 57.411208 57.408108 57.382289 57.397843 57.399275 57.395488 57.388335 57.383076 57.390534 57.399933 57.381729 57.384822 80.073324 80.071134 105.841304 9.951226165722D+02 PT7732.200S 2017-11-29T21:01:26.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13229 0.85938 0.94347 0.89227 1.29867 1.04363 1.10826 0.46533 0.23754 0.27860 1.15956 0.83065 0.83687 0.82960 0.89089 0.89339 1.17885 0.06682 0.07351 0.37570 1.15956 0.83073 0.84416 0.76362 0.88966 0.89655 1.17919 0.05647 0.06133 0.39035 1.17438 0.81392 0.72670 0.64120 0.84423 0.85322 0.89203 0.01767 0.00366 0.18289 1.17433 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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 51 H 1S 2S 52 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 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35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O N 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 H H H -0.267301 -0.125063 -0.057820 -0.148706 -0.352265 -0.349969 -0.398313 -0.400781 -0.479124 0.464814 -0.568314 -0.614317 -0.434008 -0.386715 0.507724 -0.360906 -0.367406 0.311996 -0.411623 -0.421611 -0.232608 -0.230608 -0.245060 -0.537802 0.187949 0.215063 0.183277 0.190144 0.228171 0.205177 0.181864 0.185756 0.205687 0.228153 0.229529 0.194094 0.238858 0.185447 0.221677 0.222236 0.237905 0.261573 0.247757 0.236890 0.234785 0.230882 0.221617 0.221693 0.225684 0.219719 0.244451 0.219746 0.00000 3.03191494e-01 3.03100387e-02 -6.99228633e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7706 0.0770 -1.7773 1.9387 -142.4337 -137.6132 -136.4932 5.3557 -4.3028 -9.6660 -3.5870 1.2335 2.3535 5.3557 -4.3028 -9.6660 -24.7423 61.1246 11.7636 15.5044 -20.0137 -32.5937 -12.0751 32.7103 -62.5296 6.8715 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0.000020281 -0.000004652 -0.000027598 -0.000011729 -0.000011762 -0.000006922 -0.000003738 0.000009374 -0.000009861 0.000015871 -0.000001544 0.000004446 -0.000009277 -0.000000462 -0.000006012 0.000002526 -0.000001643 0.000002519 0.000010471 -0.000003498 -0.000004831 0.000000054 0.000004833 -0.000001527 0.000003992 -0.000003229 -0.000005737 0.000006697 0.000002653 -0.000003467 -0.000002598 0.000003200 0.000007713 0.000005276 0.000010842 0.000008046 0.000000790 -0.000003310 -0.000006502 -0.000005777 -0.000009109 -0.000004267 -0.000000336 0.000002366 -0.000004313 -0.000000067 -0.000000329 0.000003234 -0.000002057 -0.000003849 0.000005351 0.000004524 -0.000000416 -0.000009301 -0.000012616 -0.000006867 0.000009725 -0.000001037 -0.000008318 0.000010668 0.000003400 -0.000003187 0.000006781 0.000001830 -0.000003417 -0.000001777 0.000001087 -0.000004251 0.000000873 -0.000003954 -0.000001641 0.000006803 0.000002919 -0.000000330 0.000001551 -0.000006202 0.000001712 -0.000000955 -0.000000530 0.000003336 -0.000002919 0.000007032 -0.000000412 -0.000000148 -0.000000547 -0.000000616 -0.000003372 0.000000739 -0.000002282 -0.000003046 -0.000000547 0.000002119 -0.000002134 -0.000005072 -0.000003906 -0.000005184 0.000007021 -0.000006136 -0.000001347 -0.000004866 296.2374999999998 AuxInfo=1/0/N:12,24,23,21,22,19,20,11,13,14,16,17,9,7,8,5,6,15,10,18,4,3,2,1/E:(4,5)(6,7)(9,10)(11,12)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3/rA:52ONNCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s5;s3s6;s4;s4;s9;s3;s10;s10;s11;s13;s14;s1s16s17;s15;s15;s19;s20;s21s22;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s14;s16;s17;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000218007 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C21H28N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2374999999998 0 1 AuxInfo=1/0/N:12,24,23,21,22,19,20,11,13,14,16,17,9,7,8,5,6,15,10,18,4,3,2,1/E:(4,5)(6,7)(9,10)(11,12)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3/rA:52ONNCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s5;s3s6;s4;s4;s9;s3;s10;s10;s11;s13;s14;s1s16s17;s15;s15;s19;s20;s21s22;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s14;s16;s17;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17951.inp" -scrdir="/scratch/" chk=000218007-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 000218007 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 16 14 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 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 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| 0.000139 0.000034 0.095235 0.024018 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.822915e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1977.0271009851 296 688 296 88 88 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 52 52 52 1.00e+00 60 F C21H28N2O 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 0 0 296.2374999999998 AuxInfo=1/0/N:12,24,23,21,22,19,20,11,13,14,16,17,9,7,8,5,6,15,10,18,4,3,2,1/E:(4,5)(6,7)(9,10)(11,12)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3/rA:52ONNCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s5;s3s6;s4;s4;s9;s3;s10;s10;s11;s13;s14;s1s16s17;s15;s15;s19;s20;s21s22;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s14;s16;s17;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1961416 0.1524198 0.0937357 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= 20100 NPrTT= 101164 LenC2= 16784 LenP2D= 51196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 6.20D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 279 279 280 280 281 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -999.997795870847 -1000.12456911494 -0.126773244087 -1000.33545909278 -0.210889977845 -1000.33605898125 -0.000599888467 -1000.36011760919 -0.024058627940 -1000.36108601377 -0.000968404587 -1000.36111804658 -0.000032032810 -1000.36112945994 -0.000011413352 -1000.36106951864 0.000059941294 -1000.36107657151 -0.000007052866 -1000.36107502186 0.000001549643 -1000.36107709085 -0.000002068984 -1000.36107711452 -0.000000023670 -1000.36107711516 -0.000000000643 -1000.36107711526 -0.000000000102 -1000.36107711526 0.000000000007 -1000.36107712 16 9.951224906888e+02 -6.279638472435e+03 2.307127803646e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285550 IEndB= 285550 NGot= 939524096 MDV= 939343099 LenX= 939343099 LenY= 939255042 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523276 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= 710000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 3.79D+02 1.06D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 1.15D+02 2.16D+00. 156 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 5.08D-01 5.53D-02. 156 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 1.96D-04 1.49D-03. 82 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 2.56D-08 1.02D-05. 4 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 1.64D-12 8.55D-08. 3 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 1.95D-15 3.66D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 713 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.410 20.695 274.678 3.433 -13.892 204.486 357.871 55.857 454.474 8.980 -38.839 426.433 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7025.400S 2017-11-29T21:46:30.000+01:00 -18.78926 -13.98394 -13.98174 -9.96048 -9.94947 -9.92778 -9.91140 -9.91014 -9.90954 -9.90807 -9.90552 -9.90536 -9.90351 -9.90186 -9.90130 -9.90082 -9.90061 -9.89949 -9.89920 -9.89903 -9.89797 -9.89723 -9.89217 -9.89158 -0.96432 -0.85138 -0.81675 -0.77230 -0.77040 -0.71953 -0.69291 -0.68164 -0.67531 -0.66697 -0.66436 -0.64237 -0.62939 -0.59478 -0.57352 -0.55818 -0.55173 -0.53905 -0.53636 -0.51582 -0.50354 -0.48198 -0.47462 -0.45477 -0.44195 -0.43579 -0.41629 -0.41147 -0.41000 -0.40573 -0.40392 -0.39824 -0.39711 -0.39518 -0.38391 -0.37636 -0.37119 -0.37024 -0.36626 -0.36375 -0.35197 -0.34511 -0.34112 -0.33355 -0.32963 -0.32179 -0.31989 -0.30668 -0.30454 -0.30210 -0.29879 -0.29378 -0.29184 -0.28363 -0.27955 -0.27553 -0.27402 -0.26385 -0.22415 -0.21942 -0.21111 -0.18670 -0.16213 -0.15715 -0.03634 -0.03180 -0.02964 -0.02318 0.04589 0.07787 0.08605 0.09146 0.09208 0.09402 0.09545 0.09818 0.10512 0.10803 0.11298 0.11839 0.12149 0.13035 0.13132 0.13554 0.14075 0.14265 0.14573 0.14914 0.15450 0.15741 0.16084 0.16278 0.16577 0.16832 0.16941 0.17325 0.17676 0.18378 0.18468 0.18740 0.19217 0.19406 0.19710 0.19722 0.20196 0.20268 0.21241 0.21346 0.22201 0.22755 0.22962 0.23328 0.23568 0.24343 0.24691 0.24963 0.26209 0.26845 0.27215 0.29029 0.29342 0.29483 0.29613 0.30129 0.30495 0.30715 0.31932 0.32168 0.32281 0.32809 0.33281 0.33984 0.34450 0.34853 0.35435 0.35754 0.36307 0.36493 0.36644 0.36923 0.37291 0.37944 0.38156 0.38675 0.39487 0.39975 0.40389 0.40521 0.41105 0.41496 0.41936 0.42365 0.43259 0.43710 0.44445 0.44698 0.44740 0.45130 0.46608 0.47467 0.48160 0.49044 0.49635 0.49784 0.51986 0.52055 0.53572 0.53755 0.55291 0.56481 0.58014 0.58200 0.59395 0.59855 0.61789 0.62189 0.63048 0.63503 0.63688 0.65488 0.66318 0.67379 0.68198 0.69009 0.70472 0.74100 0.75511 0.76000 0.78589 0.79227 0.79850 0.81475 0.83086 0.84931 0.85909 0.87648 0.88516 0.89877 0.91885 0.92217 0.92563 0.92741 0.93799 0.94501 0.94776 0.96431 0.98044 0.98505 1.00991 1.03166 1.03509 1.03894 1.04416 1.04969 1.05060 1.06391 1.07268 1.07608 1.08040 1.08312 1.11697 1.11900 1.13412 1.14240 1.15239 1.15767 1.15937 1.16542 1.17750 1.19989 1.21412 1.22945 1.23682 1.24677 1.26760 1.28347 1.30859 1.32227 1.35150 1.38995 1.41395 1.44083 1.50512 1.51233 1.53850 1.55431 1.67559 1.79597 22.31582 22.36186 22.50977 22.51395 22.53889 22.55126 22.56013 22.58379 22.58794 22.59114 22.61484 22.63929 22.64851 22.67584 22.68150 22.69150 22.69971 22.70556 22.73527 22.78458 22.79658 31.53713 31.57856 41.56429 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 51 52 O N 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 H H H -0.267307 -0.125118 -0.057836 -0.148766 -0.352235 -0.349921 -0.398266 -0.400715 -0.479245 0.464950 -0.568204 -0.614352 -0.434038 -0.386715 0.507620 -0.360891 -0.367481 0.312090 -0.411561 -0.421630 -0.232677 -0.230537 -0.245050 -0.537788 0.187937 0.215068 0.183244 0.190131 0.228161 0.205180 0.181849 0.185724 0.205679 0.228174 0.229570 0.194089 0.238833 0.185453 0.221684 0.222240 0.237889 0.261550 0.247753 0.236890 0.234748 0.230924 0.221650 0.221672 0.225684 0.219708 0.244450 0.219739 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 O N N C C C C C C C C C C C C C C C C C C C C C -0.267307 -0.125118 -0.057836 0.039171 0.046077 0.068371 -0.011237 -0.009313 -0.021500 0.464950 -0.135282 0.015026 -0.196149 -0.125165 0.507620 -0.113138 -0.130591 0.312090 -0.176812 -0.190706 -0.011027 -0.008865 -0.019366 0.146109 0.00000 3.29852589e-01 5.26937747e-02 -6.85691815e-01 2.48410120e+02 2.06946606e+01 2.74678397e+02 3.43321304e+00 -1.38921504e+01 2.04485912e+02 -4.2240 0.0004 0.0005 0.0005 4.9521 9.9165 11.5867 26.4433 35.9613 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.3788 26.2471 35.8066 39.9389 42.6066 54.1696 59.1840 92.0529 114.8123 127.9997 146.6959 170.9954 201.3072 206.4811 222.9480 237.4496 243.0960 264.0824 280.9797 296.5684 329.4198 336.9319 340.0189 360.2513 403.4153 405.0904 416.8041 437.9624 455.2343 483.6451 492.2588 522.1370 543.8126 546.9918 587.0036 618.7590 622.4430 637.3891 704.3010 706.5804 734.5604 757.1103 761.5143 776.2337 796.4707 816.5062 823.9056 826.1067 844.7118 849.5687 852.8780 913.8876 928.1091 950.0756 966.1099 974.3002 985.3421 989.7416 991.4887 992.4452 1004.1116 1005.7848 1019.5747 1025.5683 1029.4086 1050.5534 1052.8901 1074.7965 1080.3231 1090.9732 1106.6788 1112.6075 1114.2746 1133.2240 1144.1964 1149.1960 1154.6893 1156.1833 1171.2448 1172.1150 1186.3469 1196.3689 1199.8994 1218.6942 1225.5858 1226.7468 1254.8923 1270.0894 1274.1022 1289.9549 1296.8543 1303.8294 1309.3019 1320.1853 1327.6256 1337.2552 1351.3729 1355.8827 1374.2462 1380.1098 1383.0271 1390.2938 1414.8211 1429.0673 1436.1197 1440.8581 1452.7668 1454.6326 1460.8064 1463.4502 1466.4997 1467.9323 1474.0442 1476.8731 1480.8545 1482.4204 1484.4045 1499.1394 1584.6717 1593.0153 1614.6547 1620.4327 2808.4180 2839.7219 2843.2755 2858.7284 2862.9682 2874.4471 2957.3457 2979.6445 2988.5781 3015.7551 3021.4112 3026.4591 3036.9346 3044.0465 3054.7817 3059.6806 3067.4213 3073.9459 3112.6577 3114.3858 3117.7696 3122.5967 3130.1136 3134.9659 3141.3682 3158.1200 3160.5518 3165.0193 3.6940 4.5128 3.9534 3.6312 4.3892 2.8927 3.4662 3.3541 3.6245 4.0289 3.3209 3.0963 4.4589 2.6661 1.8350 1.3855 1.3860 2.8757 1.9706 3.9492 2.5246 2.5619 2.8170 3.0727 2.7891 2.0160 2.9571 3.9967 4.1305 3.1546 3.1750 3.5996 4.3051 2.7618 3.1425 6.3519 3.2855 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4.2173 0.7513 0.0070 0.0595 0.3677 1.1159 0.2813 1.3914 5.5538 6.8331 10.8854 26.2601 13.5039 0.0763 1.2632 2.0097 21.8942 43.3362 7.1958 12.1829 23.9879 3.7553 10.3098 18.9804 0.2143 9.8989 64.0503 5.2859 0.2656 2.3522 3.5308 3.4536 0.1078 0.0793 63.3432 2.0625 1.8374 6.1834 36.6761 7.8951 5.0208 2.4250 11.1005 2.0685 3.8980 4.1571 3.1208 1.0437 27.0556 0.1612 30.4603 4.6883 28.7804 46.4377 11.0307 3.2050 0.8488 54.5553 0.2015 3.5206 4.6313 0.5968 185.8848 10.6153 2.8462 4.3293 13.6375 34.5432 13.8652 15.7198 6.3929 6.7975 0.1003 14.1380 13.4284 2.2115 9.1814 3.9263 0.4934 6.2360 2.7032 1.2747 11.1702 7.1569 0.2842 0.5917 31.3119 1.8625 13.2533 17.5550 56.3201 8.9958 8.7529 11.4387 15.3981 107.9938 8.8335 1.2013 15.5965 52.8911 56.1910 66.8290 49.7947 80.3976 42.7706 266.3158 68.7175 4.2037 45.6182 48.3149 51.2793 53.8361 0.9047 49.8159 26.6609 43.4385 32.4511 36.0641 9.8487 6.7623 15.0682 29.6924 11.8206 5.4739 46.6230 13.7859 27.8945 6.6776 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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