Gaussian 09 GINC-KIMIK2030 CBGUSER 000216719 EM64L-G09RevD.01 22-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 228.16199999999986 2 1 AuxInfo=1/0/N:16,17,18,11,10,8,9,12,5,6,7,14,15,13,4,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:14.3,15.4,16.4,17.1/rA:48OO1N4N4CCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s6;s8s9;s3;s7;s1s2s12;s4;s1s14;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8241.inp" -scrdir="/scratch/" chk=000216719.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 000216719 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 14 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 1 1 15.9949146 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 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 1.0078250 1.0078250 0 0 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 14 15 15 16 16 16 17 17 17 18 18 18 13 15 13 5 6 7 11 14 16 17 18 8 19 20 9 21 22 12 23 24 10 25 26 10 27 28 29 30 31 32 33 13 34 35 15 36 37 38 39 40 41 42 43 44 45 46 47 48 1.3847 1.4507 1.2041 1.5426 1.5362 1.5344 1.5115 1.526 1.5119 1.512 1.516 1.5305 1.1144 1.1164 1.5314 1.1167 1.1134 1.5305 1.1231 1.1192 1.5288 1.11 1.1163 1.5292 1.1156 1.1095 1.11 1.1137 1.1121 1.1037 1.1055 1.5073 1.118 1.1177 1.5359 1.1193 1.1237 1.1073 1.1108 1.1057 1.1107 1.1078 1.1056 1.1105 1.1082 1.1099 1.1073 1.1076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 5 5 6 6 7 14 14 14 16 16 17 3 3 3 8 8 19 3 3 3 9 9 21 3 3 3 12 12 23 5 5 5 10 10 25 6 6 6 10 10 27 8 8 8 9 9 29 3 3 3 31 31 32 7 7 7 13 13 34 1 1 2 4 4 4 15 15 36 1 1 1 14 14 38 4 4 4 40 40 41 4 4 4 43 43 44 4 4 4 46 46 47 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 6 7 11 7 11 11 16 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 12 23 24 23 24 24 10 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 31 32 33 32 33 33 13 34 35 34 35 35 2 12 12 15 36 37 36 37 37 14 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 118.1772 109.5107 107.3936 109.7182 109.7658 110.5916 109.8017 110.6297 110.5499 108.2156 109.5969 108.898 108.9038 112.0618 109.2702 108.5902 110.2042 109.4645 107.1114 112.0967 108.4456 109.4029 109.4489 110.2035 107.1002 114.2817 108.8036 108.8931 109.7158 109.4842 105.2705 111.8339 111.359 108.6182 110.5808 109.8313 104.3289 111.7268 108.6967 111.3919 109.7628 110.5714 104.416 111.1515 110.6481 109.8348 110.6709 109.8517 104.4812 111.0932 112.3776 111.9433 106.3538 106.5369 108.2017 110.1883 112.5411 111.8393 108.3785 109.4376 104.2395 121.8739 108.3653 129.7604 114.3487 109.4958 109.3556 109.0443 108.6313 105.5969 108.8254 109.0306 100.8674 112.8242 113.7361 110.7955 112.4586 111.655 112.0453 106.32 107.4981 106.4835 112.4505 111.6699 111.9765 106.2655 107.5714 106.5324 111.7322 112.1438 112.0907 106.4895 106.4951 107.5297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 13 13 13 6 6 6 7 7 7 11 11 11 5 5 5 7 7 7 11 11 11 5 5 5 6 6 6 11 11 11 5 5 5 6 6 6 7 7 7 16 16 16 17 17 17 18 18 18 14 14 14 17 17 17 18 18 18 14 14 14 16 16 16 18 18 18 14 14 14 16 16 16 17 17 17 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 34 34 35 35 4 4 4 36 36 36 37 37 37 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 2 12 14 38 39 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 12 23 24 12 23 24 12 23 24 31 32 33 31 32 33 31 32 33 15 36 37 15 36 37 15 36 37 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 10 25 26 10 25 26 10 25 26 10 27 28 10 27 28 10 27 28 13 34 35 13 34 35 13 34 35 9 29 30 9 29 30 9 29 30 8 29 30 8 29 30 8 29 30 1 2 1 2 1 2 1 38 39 1 38 39 1 38 39 -9.9169 170.271 75.4278 -48.0158 -164.672 55.214 177.657 -65.8274 174.3554 -63.2016 53.314 -66.3444 56.0986 172.6143 -55.4035 65.5429 -177.9627 -173.0702 -52.1238 64.3706 65.6275 -173.426 -56.9317 177.1194 -59.8853 54.3573 -63.9031 59.0922 173.3349 57.8726 -179.1321 -64.8894 54.9437 173.9677 -64.0231 -65.9641 53.0599 175.0691 172.7549 -68.2211 53.788 -62.5065 60.1877 175.4444 59.0854 -178.2204 -62.9637 178.2696 -59.0362 56.2205 64.9476 -175.6279 -56.2777 -57.2044 62.2201 -178.4297 -176.2414 -56.817 62.5332 -67.6231 173.0175 53.6417 54.5766 -64.7828 175.8414 173.6101 54.2506 -65.1252 179.6166 60.138 -60.9341 59.3048 -60.1739 178.7541 -60.1644 -179.6431 59.2849 -55.3357 68.9491 -176.7101 -177.2461 -52.9613 61.3794 65.1996 -170.5156 -56.1749 55.7345 177.0076 -68.4828 -64.6308 56.6423 171.1519 177.8383 -60.8886 53.621 162.0298 40.9432 -76.0095 39.5301 -81.5566 161.4908 -75.5298 163.3836 46.4309 53.9275 -69.4587 175.7062 -70.7911 165.8227 50.9875 174.5985 51.2123 -63.6228 -54.0344 69.3387 -175.8032 -174.6877 -51.3146 63.5435 70.6417 -165.9852 -51.1271 172.7887 -7.0037 -63.6688 116.5388 49.4169 -130.3754 170.1274 -68.7247 58.5653 47.1885 168.3363 -64.3737 -67.4283 53.7195 -178.9905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 69846 LenC2= 11667 LenP2D= 36128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.61D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00162 0.00230 0.00232 0.00236 0.00263 0.00274 0.00310 0.00444 0.00514 0.00549 0.00689 0.00848 0.01875 0.02180 0.02260 0.03376 0.03620 0.03839 0.03947 0.04095 0.04257 0.04417 0.04590 0.04626 0.04682 0.04717 0.04799 0.04838 0.04882 0.04977 0.05097 0.05134 0.05368 0.05392 0.05493 0.05637 0.05645 0.05704 0.05708 0.05763 0.05767 0.05792 0.05813 0.05836 0.05868 0.06353 0.06851 0.08024 0.08222 0.08274 0.08311 0.08492 0.08519 0.08657 0.08953 0.09234 0.09390 0.11497 0.12074 0.12155 0.12430 0.12484 0.12783 0.13414 0.13623 0.14367 0.14394 0.14712 0.15324 0.15989 0.15998 0.15999 0.16000 0.16002 0.16004 0.16008 0.16029 0.16083 0.16123 0.16216 0.16496 0.20945 0.21594 0.21913 0.22912 0.23891 0.25129 0.25252 0.26745 0.27788 0.27948 0.28064 0.28750 0.29085 0.29227 0.29490 0.29638 0.29974 0.30532 0.30934 0.31185 0.31223 0.31373 0.31479 0.31615 0.31674 0.31715 0.31765 0.31834 0.31930 0.31941 0.31998 0.32101 0.32174 0.32265 0.32281 0.32531 0.32541 0.32573 0.32599 0.32635 0.32662 0.32736 0.32806 0.32833 0.32858 0.32906 0.33008 0.33073 0.33077 0.33160 0.33328 0.33466 0.33828 0.41807 0.52120 0.99216 RFO step: Lambda=-1.95156625D-08. 1 2 0.00101977 0.00000050 0.00000027 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 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1.91376 1.91269 1.90145 1.90214 1.90878 1.92500 1.91163 1.96384 1.97158 1.86472 1.88763 1.85973 2.15179 1.92042 2.21079 2.00528 1.86266 1.86036 1.91453 1.91379 1.90428 1.87818 1.90068 1.80916 1.95716 1.97366 1.93680 1.91839 1.89670 1.90489 1.90528 1.92385 1.91452 1.91663 1.89636 1.90454 1.90622 1.92299 1.91689 1.90084 1.90565 1.90477 1.91530 1.91519 1.92189 -0.12271 2.99970 1.54745 -0.57792 -2.64084 0.92848 3.08632 -1.18237 3.00394 -1.12141 0.89309 -1.19415 0.96368 2.97818 -0.93331 1.17563 -3.08023 -2.96543 -0.85649 1.17083 1.17947 -2.99478 -0.96746 3.06233 -1.07945 0.92071 -1.16250 0.97891 2.97906 0.98145 3.12286 -1.16017 0.96109 3.04826 -1.12733 -1.14039 0.94678 3.05437 3.00424 -1.19178 0.91582 -1.09926 1.02702 3.06028 1.03680 -3.12011 -1.08685 3.11024 -1.04666 0.98660 1.15159 -3.04756 -0.96026 -0.99801 1.08603 -3.10986 -3.06987 -0.98583 1.10147 -1.19404 3.00521 0.91545 0.95691 -1.12703 3.06639 3.02822 0.94428 -1.14548 3.12701 1.03586 -1.06568 1.02554 -1.06561 3.11604 -1.05694 3.13509 1.03355 -0.96008 1.21205 -3.06662 -3.06174 -0.88961 1.11491 1.10171 -3.00935 -1.00483 0.97541 3.08423 -1.19336 -1.08587 1.02295 3.02855 3.08127 -1.09310 0.91250 2.99028 0.91904 -1.18773 0.87902 -1.19223 2.98419 -1.18752 3.02441 0.91765 0.94905 -1.16802 3.07295 -1.22721 2.93890 0.89669 3.01756 0.90049 -1.14172 -0.95684 1.16040 -3.08081 -3.02797 -0.91073 1.13124 1.21394 -2.95200 -0.91003 3.04113 -0.12045 -1.11036 2.01124 0.88567 -2.27592 3.05173 -1.14162 1.06442 0.95383 3.04367 -1.03348 -1.13711 0.95273 -3.12442 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000006 0.003902 0.001020 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.022363e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 14 15 15 16 16 16 17 17 17 18 18 18 13 15 13 5 6 7 11 14 16 17 18 8 19 20 9 21 22 12 23 24 10 25 26 10 27 28 29 30 31 32 33 13 34 35 15 36 37 38 39 40 41 42 43 44 45 46 47 48 1.4047 1.4888 1.2481 1.5621 1.554 1.543 1.5245 1.5456 1.5319 1.5326 1.5355 1.5356 1.1041 1.105 1.5379 1.1053 1.1029 1.5412 1.1028 1.1039 1.5443 1.1059 1.1055 1.5442 1.1054 1.1061 1.1078 1.1028 1.0971 1.1 1.1013 1.5255 1.1059 1.1042 1.5436 1.1034 1.1031 1.1031 1.1 1.0994 1.1005 1.1007 1.0996 1.1005 1.1006 1.1004 1.1006 1.1006 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 5 5 5 6 6 7 14 14 14 16 16 17 3 3 3 8 8 19 3 3 3 9 9 21 3 3 3 12 12 23 5 5 5 10 10 25 6 6 6 10 10 27 8 8 8 9 9 29 3 3 3 31 31 32 7 7 7 13 13 34 1 1 2 4 4 4 15 15 36 1 1 1 14 14 38 4 4 4 40 40 41 4 4 4 43 43 44 4 4 4 46 46 47 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 6 7 11 7 11 11 16 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 12 23 24 23 24 24 10 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 31 32 33 32 33 33 13 34 35 34 35 35 2 12 12 15 36 37 36 37 37 14 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 116.3127 108.8498 106.423 109.9453 110.3402 110.8649 110.3087 111.161 111.0243 107.5222 109.6802 108.6589 108.7093 113.3956 106.3287 105.4933 112.1008 110.4039 108.7802 113.087 105.6401 107.1228 110.3866 111.312 109.0461 115.4338 106.8222 106.4185 110.0343 110.2836 107.487 111.7197 111.2572 106.6747 110.832 110.3717 105.7346 111.7258 106.7608 111.0198 110.4307 110.8156 105.8487 110.6482 109.7793 109.9778 109.7636 109.9683 106.621 109.652 109.5882 108.9457 108.9848 109.3648 110.2929 109.5289 112.5122 112.9725 106.8297 108.1583 106.5572 123.2886 110.0297 126.6712 114.895 106.7243 106.5878 109.6942 109.6532 109.1063 107.6141 108.902 103.6602 112.1384 113.0796 110.9667 109.9172 108.6717 109.1423 109.1646 110.2277 109.6938 109.8146 108.6531 109.1223 109.2178 110.1799 109.8301 108.9103 109.1863 109.1348 109.7382 109.7316 110.1162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 13 13 13 6 6 6 7 7 7 11 11 11 5 5 5 7 7 7 11 11 11 5 5 5 6 6 6 11 11 11 5 5 5 6 6 6 7 7 7 16 16 16 17 17 17 18 18 18 14 14 14 17 17 17 18 18 18 14 14 14 16 16 16 18 18 18 14 14 14 16 16 16 17 17 17 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 34 34 35 35 4 4 4 36 36 36 37 37 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 13 13 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 15 15 2 12 14 38 39 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 12 23 24 12 23 24 12 23 24 31 32 33 31 32 33 31 32 33 15 36 37 15 36 37 15 36 37 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 10 25 26 10 25 26 10 25 26 10 27 28 10 27 28 10 27 28 13 34 35 13 34 35 13 34 35 9 29 30 9 29 30 9 29 30 8 29 30 8 29 30 8 29 30 1 2 1 2 1 2 1 38 39 1 38 39 1 38 -7.0413 171.8495 88.6908 -33.0874 -151.2809 53.2013 176.8377 -67.7373 172.1183 -64.2453 51.1797 -68.4167 55.2197 170.6447 -53.4735 67.3623 -176.4801 -169.908 -49.0722 67.0854 67.5827 -171.5815 -55.4238 175.4739 -61.8365 52.7684 -66.5893 56.1003 170.7052 56.2458 178.9354 -66.4597 55.0798 174.6661 -64.5794 -65.3276 54.2588 175.0133 172.1449 -68.2688 52.4857 -62.9986 58.8297 175.3252 59.3897 -178.782 -62.2865 178.187 -59.9847 56.5108 65.976 -174.617 -55.0241 -57.1866 62.2203 -178.1868 -175.8943 -56.4873 63.1056 -68.4297 172.1705 52.4355 54.8136 -64.5863 175.6787 173.4901 54.0902 -65.6448 179.1594 59.345 -61.0648 58.7503 -61.0641 178.5262 -60.5668 179.6188 59.209 -55.0119 69.4403 -175.7076 -175.4304 -50.9782 63.8739 63.1179 -172.4299 -57.5778 55.8852 176.7121 -68.3729 -62.2182 58.6087 173.5238 176.5386 -62.6344 52.2806 171.3273 52.6717 -68.0419 50.3624 -68.2933 170.9932 -68.0464 173.2979 52.5844 54.3777 -66.9225 176.0662 -70.3119 168.3879 51.3766 172.893 51.5928 -65.4185 -54.8236 66.4859 -176.5176 -173.4893 -52.1798 64.8167 69.5488 -169.1417 -52.1453 174.1373 -7.0186 -63.7412 115.1028 50.623 -130.5329 174.8725 -65.3849 61.0049 54.6694 174.4119 -59.1982 -65.132 54.6106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.16199999999986 AuxInfo=1/0/N:16,17,18,11,10,8,9,12,5,6,7,14,15,13,4,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:14.3,15.4,16.4,17.1/rA:48OO1N4N4CCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s6;s8s9;s3;s7;s1s2s12;s4;s1s14;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.264528 0.000000 4.911260 4.333059 0.000000 3.809578 4.329438 8.355859 0.000000 6.158916 5.128275 1.542557 9.315235 0.000000 5.183666 4.775057 1.536202 8.759093 2.514412 0.000000 3.693933 2.855196 1.534396 6.903669 2.479706 2.511682 0.000000 7.440542 6.567587 2.548643 10.758238 1.530534 2.946978 3.863445 0.000000 6.653251 6.295825 2.544587 10.279449 2.947551 1.531377 3.884483 2.522478 0.000000 7.620199 6.873211 2.987381 11.072412 2.533852 2.533227 4.352906 1.528838 1.529177 0.000000 5.239514 5.186455 1.511507 8.786772 2.497492 2.505568 2.492065 3.052911 3.057509 3.646740 0.000000 2.346136 2.458362 2.574496 5.922537 3.886510 3.075995 1.530454 5.115318 4.528169 5.385332 3.003067 0.000000 1.384653 1.204143 3.861718 4.529019 4.954795 4.267406 2.491269 6.312712 5.787616 6.570372 4.466501 1.507289 0.000000 2.429254 3.023335 6.865082 1.525997 7.853214 7.335950 5.423770 9.286020 8.851856 9.637362 7.264465 4.430539 3.077462 0.000000 1.450674 2.724793 6.223082 2.572966 7.382395 6.413201 4.918717 8.709689 7.902684 8.844634 6.663731 3.709770 2.432841 1.535872 0.000000 4.286049 5.410516 9.124224 1.511920 10.234505 9.438872 7.766084 11.616079 10.919503 11.859748 9.389110 6.579673 5.330564 2.498066 3.062418 0.000000 4.396770 4.495249 8.730916 1.512048 9.623214 8.956966 7.284906 11.049100 10.473118 11.230015 9.378278 6.411543 4.929387 2.496967 3.027025 2.470973 0.000000 4.886654 5.067139 9.063431 1.516002 9.872285 9.664412 7.564912 11.366359 11.186207 11.849256 9.455836 6.761793 5.408663 2.464395 3.872081 2.463513 2.463707 0.000000 6.343408 5.270673 2.180813 9.291542 1.114381 3.481377 2.733843 2.182314 3.959206 3.498996 2.705425 4.152108 5.144665 7.828566 7.560719 10.248595 9.714162 9.690811 0.000000 6.213608 4.843003 2.173475 9.140379 1.116449 2.788749 2.639810 2.174348 3.360169 2.824092 3.454183 4.109895 4.908936 7.747567 7.294563 10.163561 9.289044 9.693485 1.794557 0.000000 5.217924 4.456374 2.166200 8.557110 2.782714 1.116676 2.670107 3.352145 2.175053 2.818192 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0.21838 0.49922 0.22294 0.49851 0.20752 0.50105 0.21253 0.49770 0.18899 0.50884 0.23244 0.50886 0.21911 0.50512 0.22311 0.49973 0.21099 0.50210 0.21424 0.50523 0.21917 0.49985 0.21324 0.50181 0.21179 0.50029 0.21320 0.50232 0.21741 0.50209 0.21674 8.4967 -1.5748 1.2544 8.7319 113.2508 -96.9273 -90.3533 6.8843 -6.7484 -0.4046 137.9274 -72.2507 -65.6767 6.8843 -6.7484 -0.4046 491.7173 23.8958 -3.4564 3.5506 31.2847 8.8447 3.5125 8.6123 1.4591 1.2900 -4268.1845 -586.1847 -590.4295 37.2092 86.2677 -79.7953 -33.7617 118.3667 -25.1280 -1645.5299 -1621.7447 -188.3857 20.5636 9.0222 -13.8241 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:16,17,18,11,10,8,9,12,5,6,7,14,15,13,4,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:14.3,15.4,16.4,17.1/rA:48OO1N4N4CCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s6;s8s9;s3;s7;s1s2s12;s4;s1s14;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335719 0.000000 5.003598 4.351671 0.000000 3.864860 4.512086 8.479446 0.000000 6.226351 5.086945 1.562139 9.396775 0.000000 5.387658 4.947525 1.554017 9.063296 2.534542 0.000000 3.745053 2.826321 1.543026 7.013645 2.486803 2.542220 0.000000 7.558974 6.565073 2.589113 10.877534 1.535630 2.969222 3.887415 0.000000 6.882049 6.458651 2.579647 10.590461 2.963531 1.537937 3.921715 2.540002 0.000000 7.798274 6.957701 3.032131 11.312732 2.549196 2.551116 4.377241 1.544341 1.544246 0.000000 5.310411 5.167620 1.524530 8.809448 2.527698 2.535109 2.517548 3.130615 3.127963 3.738591 0.000000 2.401761 2.481781 2.607472 6.032375 3.917257 3.159802 1.541208 5.181104 4.631532 5.468185 3.040573 0.000000 1.404729 1.248102 3.916007 4.633391 4.981151 4.442701 2.504887 6.380807 5.968714 6.700004 4.486089 1.525529 0.000000 2.447506 3.302375 7.000415 1.545609 7.977328 7.626999 5.569902 9.435784 9.140501 9.885600 7.273559 4.538671 3.211653 0.000000 1.488835 2.768892 6.331231 2.603909 7.438463 6.677432 4.962352 8.828916 8.196738 9.057455 6.750418 3.783622 2.458456 1.543621 0.000000 4.409324 5.593202 9.337801 1.531904 10.408798 9.767223 7.951511 11.835636 11.274273 12.150135 9.578614 6.772065 5.478803 2.538717 3.120714 0.000000 4.456744 4.489289 8.767782 1.532632 9.551506 9.261112 7.251277 11.046751 10.797820 11.416921 9.339685 6.455164 4.944479 2.537239 3.082798 2.505406 0.000000 4.924472 5.369150 9.189047 1.535507 9.990997 9.970937 7.729742 11.492557 11.474887 12.100859 9.398875 6.876099 5.557004 2.485110 3.907230 2.491915 2.493292 0.000000 6.308985 5.110302 2.151522 9.224410 1.104070 3.469307 2.698328 2.202931 3.958693 3.520492 2.677422 4.117168 5.067199 7.816992 7.490540 10.317625 9.444516 9.656084 0.000000 6.213757 4.757470 2.140891 9.213871 1.104970 2.770715 2.570783 2.182261 3.352722 2.828281 3.442493 4.064987 4.880025 7.877879 7.283005 10.274193 9.193051 9.866364 1.795950 0.000000 5.376329 4.613662 2.136058 8.879104 2.767882 1.105282 2.629194 3.349000 2.184308 2.822908 3.449340 3.344088 4.333296 7.528429 6.507419 9.628031 8.896384 9.852886 3.752864 2.543948 0.000000 4.854643 4.891236 2.154180 8.661529 3.476729 1.102868 2.801649 3.966241 2.194193 3.515417 2.701993 2.834832 4.157162 7.222131 6.181935 9.216907 8.960220 9.639648 4.278610 3.760863 1.798206 0.000000 4.017853 2.602194 2.140555 7.070821 2.678441 2.700549 1.102785 4.064163 4.080100 4.381837 3.448885 2.180821 2.672061 5.740325 5.022646 8.055140 7.073382 7.875351 3.065082 2.286718 2.316900 3.111344 0.000000 4.062089 2.927679 2.135959 6.913808 2.592544 3.467935 1.103864 4.083440 4.687693 4.908542 2.764115 2.184811 2.819526 5.491574 5.188047 7.985740 7.196807 7.423211 2.332373 2.755504 3.598387 3.809160 1.779393 0.000000 7.875692 7.111616 2.935539 11.241664 2.193735 3.453651 4.332092 1.105864 2.882917 2.196049 2.902302 5.485370 6.793465 9.756383 9.222377 12.161839 11.546930 11.787128 2.512517 3.105092 4.093296 4.278265 4.746206 4.430839 0.000000 8.350547 7.119684 3.510178 11.482640 2.134114 3.946266 4.612731 1.105474 3.500498 2.189901 4.111456 6.023335 7.097075 10.086563 9.549138 12.527027 11.566574 12.035061 2.521640 2.454975 4.129201 4.991670 4.647252 4.653743 1.762966 0.000000 7.287501 6.959308 3.502427 11.021350 3.946048 2.137242 4.668328 3.501494 1.105447 2.190549 4.108466 5.207581 6.461945 9.617059 8.538292 11.614625 11.165583 12.012931 4.989015 4.142116 2.465116 2.504553 4.679137 5.548055 3.900580 4.344470 0.000000 7.151606 6.993588 2.914425 10.925913 3.435268 2.192948 4.354542 2.876283 1.106089 2.195928 2.885418 4.904909 6.358335 9.431741 8.547850 11.551306 11.275496 11.756798 4.254594 4.085603 3.105841 2.505651 4.751696 5.032934 2.783061 3.897216 1.764452 0.000000 7.913739 6.849763 3.460063 11.297914 2.853723 2.851376 4.542679 2.184062 2.183776 1.107812 4.486738 5.692832 6.751969 9.940571 9.059114 12.169091 11.253209 12.137873 3.874796 2.686887 2.676345 3.863923 4.271401 5.115398 3.100553 2.475284 2.479378 3.101282 0.000000 8.821732 8.053707 4.025335 12.383955 3.500952 3.503201 5.436253 2.182854 2.182649 1.102783 4.488013 6.482519 7.761952 10.942894 10.107910 13.196716 12.510960 13.164820 4.357509 3.842767 3.837690 4.350733 5.482841 5.930755 2.482245 2.563573 2.560207 2.486403 1.772646 0.000000 6.371262 6.208673 2.157024 9.904648 2.715527 2.812692 3.467561 2.733452 2.819129 3.299144 1.097083 4.088062 5.554775 8.367397 7.820629 10.655022 10.429420 10.485141 2.949197 3.745355 3.816097 3.105187 4.273320 3.706588 2.201682 3.730713 3.836100 2.304244 4.235191 3.827419 0.000000 4.815434 5.147389 2.158380 8.449828 3.485269 2.722382 2.820805 4.080185 3.441022 4.407128 1.099991 2.754646 4.246375 6.907981 6.298952 9.065760 9.080202 9.116140 3.712250 4.275233 3.679840 2.423471 3.786700 3.252444 3.857422 5.115400 4.236535 3.085637 5.134899 5.127516 1.788503 0.000000 5.334732 5.098384 2.151101 8.533345 2.785715 3.484149 2.681091 3.573107 4.134597 4.508156 1.101288 3.244246 4.502908 7.011830 6.722132 9.392849 9.127221 8.954190 2.475127 3.707651 4.261607 3.689305 3.694516 2.474441 3.264875 4.377858 5.154991 3.912333 5.216645 5.250421 1.793784 1.806403 0.000000 2.653380 3.120221 2.856899 6.475762 4.301592 2.831233 2.214417 5.370110 4.278997 5.345685 3.333104 1.105937 2.127741 5.041241 4.001398 7.025017 6.855248 7.484737 4.736373 4.417595 3.003517 2.201685 2.611755 3.118818 5.701646 6.292582 4.652749 4.567382 5.546354 6.316065 4.246062 2.832394 3.838244 0.000000 2.571341 3.210393 2.976287 6.102404 4.323420 3.708732 2.218778 5.502175 5.028314 5.918195 2.831532 1.104201 2.143927 4.560493 4.031473 6.768295 6.767263 6.804211 4.352081 4.704126 4.149596 3.279997 3.116063 2.524232 5.591815 6.388446 5.685463 5.066233 6.316664 6.858214 3.891315 2.348001 2.850955 1.771542 0.000000 2.643079 3.956771 7.120835 2.141968 8.179043 7.809692 5.797725 9.591183 9.275984 10.089138 7.160156 4.658262 3.583345 1.103431 2.179068 2.726282 3.465373 2.668408 7.963222 8.225957 7.864294 7.330755 6.161134 5.676626 9.790113 10.296521 9.795961 9.439388 10.261417 11.109645 8.233907 6.708850 6.840121 5.173664 4.416562 0.000000 2.728885 2.792466 6.593411 2.139876 7.398698 7.377164 5.109901 8.899866 8.881813 9.472588 6.936255 4.342448 2.998616 1.103052 2.178258 3.463232 2.750891 2.636068 7.143752 7.262108 7.246804 7.124884 5.244460 4.862894 9.246251 9.463089 9.440949 9.215831 9.502722 10.542389 8.030287 6.732516 6.574667 5.035343 4.425512 1.797521 0.000000 2.120769 2.452259 6.369118 2.937386 7.351560 6.624965 4.953537 8.754297 8.153806 8.919968 7.023593 3.995433 2.562808 2.209774 1.103143 3.605088 2.832220 4.296660 7.470928 7.034882 6.275113 6.236748 4.769570 5.231326 9.270778 9.403714 8.438302 8.639483 8.787975 9.992563 8.078873 6.681742 7.053686 4.169248 4.505165 3.109799 2.514785 0.000000 2.049438 3.762077 6.967938 2.916728 8.191778 7.149359 5.713506 9.511529 8.627916 9.621431 7.303427 4.388053 3.272893 2.219021 1.100011 2.854096 3.499974 4.310588 8.316874 8.076877 7.019719 6.513765 5.808563 6.052264 9.871601 10.297434 8.874016 8.926670 9.648497 10.638884 8.339789 6.713923 7.363808 4.378245 4.552499 2.556097 3.115795 1.815315 0.000000 4.160821 5.451927 9.130558 2.168624 10.261894 9.390031 7.784394 11.646742 10.885039 11.824483 9.453600 6.550214 5.281290 2.829503 2.823588 1.099417 2.720881 3.454509 10.287897 10.085856 9.200546 8.788831 7.816640 7.967562 12.019521 12.371770 11.129623 11.198934 11.801676 12.861778 10.512797 8.892501 9.394214 6.641772 6.652269 3.160589 3.822536 3.191136 2.281671 0.000000 5.479641 6.494967 10.374058 2.153432 11.398489 10.812588 8.958923 12.845522 12.327746 13.174147 10.642744 7.827631 6.491525 3.481529 4.140145 1.100500 2.743872 2.677963 11.283744 11.223465 10.632532 10.282798 9.014989 8.956101 13.192544 13.504645 12.659550 12.628457 13.158379 14.230442 11.724115 10.152002 10.429560 8.092865 7.843565 3.698334 4.271488 4.479139 3.885121 1.792819 0.000000 4.432869 5.928554 9.331352 2.159668 10.471471 9.807325 8.021331 11.862951 11.278729 12.213779 9.396338 6.758101 5.618693 2.728907 3.407646 1.100718 3.459312 2.741003 10.342175 10.452778 9.791737 9.196987 8.270621 8.030643 12.091904 12.602761 11.655422 11.451236 12.331420 13.231082 10.452265 8.816127 9.175815 7.020069 6.579116 2.453516 3.707252 4.153014 3.048958 1.804749 1.799753 0.000000 4.238375 4.369690 8.593114 2.168101 9.443914 8.906409 7.116644 10.895475 10.434188 11.119244 9.250547 6.261541 4.768536 2.846971 2.806124 2.700673 1.099610 3.453273 9.464835 9.039167 8.480247 8.556877 6.855603 7.227208 11.444817 11.453043 10.701838 10.953568 10.907613 12.205664 10.323167 8.940118 9.168115 6.497021 6.683281 3.821344 3.228028 2.329304 3.053420 2.450769 3.043343 3.709455 0.000000 5.523482 5.559969 9.855612 2.153865 10.606524 10.355312 8.333317 12.109246 11.891258 12.493042 10.421359 7.552445 6.043196 3.478338 4.121220 2.763961 1.100549 2.659795 10.472496 10.226744 9.971538 10.056054 8.138132 8.244053 12.615289 12.601862 12.250059 12.375613 12.307343 13.589370 11.512760 10.163184 10.180041 7.949720 7.840780 4.274037 3.700127 3.890323 4.403609 3.104038 2.543971 3.764950 1.793609 0.000000 4.476868 3.970703 8.293238 2.159979 8.928380 8.885717 6.753223 10.443355 10.408841 10.895960 8.940674 6.166144 4.654595 2.706417 3.312435 3.457892 1.100623 2.764205 8.766955 8.520369 8.481872 8.710055 6.515447 6.599059 10.976747 10.883458 10.835198 10.930556 10.698699 11.996808 10.020559 8.806581 8.674177 6.685623 6.543352 3.709037 2.462897 2.910900 4.008621 3.712170 3.759832 4.291143 1.804305 1.801221 0.000000 5.889477 6.298883 10.239562 2.159584 11.022721 10.985098 8.762768 12.532836 12.499863 13.122004 10.486009 7.912380 6.550765 3.447025 4.741117 2.701412 2.718085 1.100380 10.694928 10.852468 10.821032 10.647691 8.849757 8.468765 12.854151 13.055108 13.007939 12.807625 13.119672 14.194111 11.574506 10.197458 10.049621 8.479966 7.875489 3.670010 3.652891 5.026503 5.021984 3.693923 2.417485 3.079671 3.693188 2.416642 3.135722 0.000000 4.973400 5.741191 9.210953 2.163291 10.082676 10.040931 7.828754 11.548113 11.510450 12.194428 9.241174 6.891240 5.722006 2.696697 4.163989 2.725136 3.451367 1.100579 9.706414 10.078100 10.043146 9.652270 8.122354 7.495877 11.742225 12.139922 12.084542 11.689807 12.329967 13.229313 10.307421 8.897230 8.751972 7.510752 6.644451 2.407326 2.963735 4.787931 4.465987 3.748755 3.022541 2.511651 4.296675 3.680375 3.756177 1.800031 0.000000 5.021454 5.013848 8.822829 2.162643 9.476873 9.711401 7.346750 10.995939 11.199175 11.696290 9.089714 6.691290 5.380617 2.710688 4.154811 3.449607 2.710187 1.100598 9.070220 9.319007 9.565023 9.497736 7.456394 6.922622 11.312682 11.457983 11.796685 11.517868 11.708434 12.763992 10.166428 8.933213 8.575090 7.417066 6.668198 3.032865 2.388419 4.406122 4.792505 4.296864 3.685072 3.746784 3.745273 2.968438 2.521397 1.799974 1.804378 0.000000 1.3296484 0.1103191 0.1090247 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= 226 226 227 227 227 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 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= 14196 NPrTT= 69846 LenC2= 11577 LenP2D= 35799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.58D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 227 227 227 227 227 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -809.447630654855 -809.450578398148 -0.002947743293 -809.711694419510 -0.261116021362 -809.655974889736 0.055719529774 -809.799094603263 -0.143119713527 -809.809001229424 -0.009906626161 -809.809345413584 -0.000344184161 -809.809358104217 -0.000012690632 -809.809463539063 -0.000105434846 -809.809463731804 -0.000000192741 -809.809464025261 -0.000000293457 -809.809464122912 -0.000000097652 -809.809464184862 -0.000000061950 -809.809464186138 -0.000000001276 -809.809464186275 -0.000000000136 -809.809464186238 0.000000000036 -809.809464186 16 8.059062139522e+02 -4.683173934377e+03 1.650077533001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390626. IVT= 194326 IEndB= 194326 NGot= 939524096 MDV= 521132111 LenX= 521132111 LenY= 521074070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.34284256e+00 -6.19576342e-01 4.93503929e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 7 7 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 1 1 -0.007568530 -0.019587256 0.001432045 0.006349193 0.069896865 0.005488194 0.010018045 0.002809967 0.004311985 0.002076950 0.000459343 0.003147435 -0.007465895 0.014381204 0.009598123 -0.000312577 -0.000123892 -0.018541640 0.008110029 0.016441126 0.004857386 -0.010185041 0.003098923 0.009045048 -0.005547784 -0.007510102 -0.010142953 -0.015774773 0.003953729 -0.005902323 -0.011401092 -0.019266156 0.009144737 -0.010426829 -0.014540788 0.000875047 -0.008996417 -0.056724266 -0.003559201 -0.015519954 0.004060534 0.015850588 0.009316670 -0.006118726 -0.011351571 0.015718078 -0.020990448 -0.007198743 0.004815581 0.019860168 -0.018042363 0.013489916 0.009277735 0.020614073 0.003293441 -0.003957665 -0.006839189 0.002039756 -0.008729106 -0.000874356 -0.000285761 -0.003795991 0.007895177 -0.003060665 0.003693688 0.006327284 -0.005199014 -0.010540927 0.002726189 -0.006526307 -0.003204371 -0.007296099 0.001363947 0.001612036 -0.001103923 0.006310558 -0.003314444 -0.002048757 0.004297778 0.000983289 0.005477870 0.001591691 0.001744422 0.000329832 0.002832345 -0.000744332 0.001047118 0.005815688 0.000216372 0.001241293 0.007992544 0.005384520 -0.002066251 0.001499630 0.005377853 -0.002830552 0.001672539 0.005993214 -0.003031369 0.004871522 0.005426243 0.005048903 0.001939632 0.007239419 -0.004300312 0.006278912 0.003539914 -0.008096137 0.010152795 -0.006630397 -0.006576237 0.001957845 -0.000814700 0.001592582 0.003030683 0.008481634 0.000656652 -0.002356462 0.005573773 0.002677234 -0.006166214 0.005715715 0.002248704 -0.003725575 0.006554593 0.001206257 -0.000592634 -0.004361457 0.005271973 -0.003084665 -0.006163162 0.005519144 -0.000387740 -0.006210131 0.004547993 -0.005262707 -0.003005778 -0.005869065 -0.003770466 -0.001804362 -0.006463397 -0.003218666 -0.003637822 -0.006044428 0.069896865 0.010681967 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -809.825324851886 -809.825343004954 -0.000018153068 -809.825343031163 -0.000000026210 -809.825343057851 -0.000000026687 -809.825343086103 -0.000000028252 -809.825343090393 -0.000000004291 -809.825343090558 -0.000000000164 -809.825343090576 -0.000000000019 -809.825343091 8 8.057003036100e+02 -4.652029130483e+03 1.634765795858e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390626. IVT= 194326 IEndB= 194326 NGot= 939524096 MDV= 521132111 LenX= 521132111 LenY= 521074070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -19.041920 -18.997350 -14.371267 -14.346471 -10.266399 -10.200000 -10.197650 -10.185791 -10.177921 -10.177510 -10.176786 -10.169144 -10.166956 -10.164005 -10.158020 -10.106819 -10.105309 -10.090917 -1.244153 -1.170891 -1.165409 -1.146278 -0.972864 -0.953911 -0.936358 -0.921519 -0.913781 -0.913302 -0.893829 -0.869225 -0.836438 -0.799799 -0.797151 -0.783060 -0.741431 -0.722881 -0.715079 -0.713415 -0.707958 -0.694798 -0.683307 -0.675322 -0.667172 -0.662998 -0.644342 -0.636506 -0.633819 -0.628646 -0.615053 -0.609931 -0.605861 -0.595594 -0.594574 -0.592632 -0.592174 -0.591215 -0.589803 -0.583156 -0.578621 -0.574890 -0.570157 -0.565714 -0.561290 -0.549886 -0.535027 -0.530597 -0.496088 -0.493699 -0.492458 -0.487734 -0.464879 -0.280397 -0.237014 -0.199303 -0.182100 -0.167686 -0.162015 -0.157916 -0.155651 -0.151275 -0.146604 -0.144325 -0.141872 -0.136900 -0.125721 -0.123482 -0.120112 -0.113896 -0.111072 -0.106500 -0.098478 -0.095171 -0.092415 -0.082539 -0.080409 -0.079442 -0.078335 -0.071036 -0.064092 -0.059572 -0.057974 -0.057373 -0.047202 -0.045536 -0.038163 -0.036515 -0.028364 -0.019492 -0.017394 -0.014729 -0.010153 -0.001200 0.001213 0.004254 0.011604 0.017193 0.018493 0.026103 0.031689 0.034360 0.045853 0.053167 0.057206 0.060562 0.066218 0.069522 0.074484 0.077556 0.080907 0.087978 0.090710 0.102278 0.103460 0.111712 0.116919 0.118704 0.128892 0.130359 0.138491 0.142116 0.146667 0.153224 0.163463 0.168318 0.178618 0.195039 0.203552 0.210040 0.214535 0.219171 0.231289 0.249702 0.261512 0.270988 0.279353 0.290394 0.297596 0.306835 0.325146 0.339020 0.358722 0.395522 0.412950 0.441575 0.455221 0.457601 0.496354 0.517092 0.539053 0.572910 0.605728 0.613294 0.623840 0.632028 0.641272 0.666319 0.678033 0.687148 0.693359 0.697016 0.708845 0.718802 0.733546 0.742685 0.763409 0.781608 0.788695 0.795680 0.799355 0.808412 0.822686 0.827212 0.838660 0.853856 0.862484 0.871511 0.895329 0.896236 0.910469 0.915454 0.919745 0.941772 0.958055 0.968331 0.982133 0.987890 1.001446 1.005989 1.014630 1.031742 1.054527 1.067586 1.074454 1.099082 1.121438 1.177312 1.216868 1.232571 1.294284 1.372896 1.452874 1.508566 22.166038 22.223101 22.245265 22.297507 22.329739 22.335877 22.336508 22.346728 22.349487 22.366255 22.400099 22.426459 22.451870 22.468812 31.199151 31.244253 41.279126 41.306144 29.115610 29.116696 22.050551 22.049969 15.956958 15.958202 15.956865 15.957330 15.956006 15.956032 15.955955 15.957498 15.957422 15.955689 15.954810 15.957092 15.957033 15.957931 2.480381 2.373843 2.224597 1.760695 1.479450 1.485299 1.483696 1.432492 1.428241 1.419975 1.438933 1.592423 1.557199 1.474307 1.487364 1.495756 1.620887 1.256752 1.233992 1.200511 1.218181 1.347050 1.189122 1.212394 1.248835 1.244759 1.715788 1.176824 1.399483 1.300125 1.287669 1.266795 1.255731 1.181007 1.224843 1.165442 1.169419 1.147382 1.219102 1.362245 1.285844 1.328798 1.421924 1.236125 1.337378 1.383890 2.097692 1.121935 1.352801 2.270136 1.468247 1.121958 2.436787 2.269753 1.961476 1.867089 2.009199 1.656878 1.737327 1.517535 1.601461 1.659925 1.744750 1.800528 1.537744 1.488618 1.208247 1.268768 1.253368 1.208630 1.246238 1.159495 1.110496 1.181957 1.367126 1.308559 1.173234 1.269839 1.185890 1.436520 1.378272 1.349351 1.256898 1.435394 1.443936 1.296060 1.728620 1.317984 1.611469 1.490997 1.670622 1.366293 1.429726 1.536269 1.345783 1.646449 1.618371 1.564450 1.380254 1.531227 1.480952 1.268897 1.516058 1.438429 1.433623 1.481026 1.797844 1.378040 1.519871 1.422246 1.557216 1.448805 1.601904 1.670223 2.041539 1.630203 1.669784 1.350553 1.548913 1.652870 1.520174 1.604099 1.232224 1.603147 1.857723 1.958246 1.218719 1.456852 1.841931 1.710149 1.842924 1.975166 2.275267 1.693440 1.854756 2.350540 2.189113 2.332692 2.255520 1.824000 1.899151 2.117246 2.060077 2.154714 2.245754 2.233736 2.343815 2.263330 2.237455 2.323452 2.559393 2.704198 2.550493 2.692803 2.598732 2.671494 2.744900 2.662809 2.987004 2.890624 2.947237 2.988430 2.957916 2.920878 2.929671 2.932830 2.992075 3.060785 2.992315 3.003665 3.093601 2.745829 2.693256 2.529780 2.632780 2.616800 2.657255 2.718362 2.569402 2.677933 2.636525 2.612634 2.623253 2.633436 2.709961 2.626441 2.763660 2.779456 2.710394 2.803048 2.655710 2.667269 2.704089 2.776729 2.815659 3.027728 2.771340 3.000992 2.818769 2.925307 4.316002 4.261208 5.036793 5.165580 57.404794 57.392306 57.396843 57.396391 57.408604 57.397920 57.397572 57.406255 57.406440 57.385442 57.398925 57.384127 57.389442 57.372029 80.069169 80.068705 105.848691 105.841272 8.057003036100D+02 PT4230.600S 2017-11-22T02:02:24.000+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 O O N N 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 H H -0.233667 -0.183359 -0.060223 -0.085432 -0.353709 -0.350297 -0.334399 -0.463999 -0.454048 -0.402210 -0.610323 -0.562424 0.246660 -0.337316 -0.333820 -0.585501 -0.586590 -0.574277 0.275002 0.270985 0.272039 0.250521 0.296090 0.280121 0.242912 0.275845 0.271050 0.246493 0.226460 0.272542 0.286576 0.277446 0.276986 0.277844 0.293974 0.286423 0.313304 0.258717 0.272033 0.271766 0.289280 0.283664 0.275605 0.286907 0.286395 0.286511 0.280268 0.281173 2.00000 -10.20000 -10.19765 -10.18579 -10.17792 -10.17751 -10.17679 -10.16914 -10.16696 -10.16400 -10.15802 -10.10682 -10.10531 -10.09092 -1.24415 -1.17089 -1.16541 -1.14628 -0.97286 -0.95391 -0.93636 -0.92152 -0.91378 -0.91330 -0.89383 -0.86922 -0.83644 -0.79980 -0.79715 -0.78306 -0.74143 -0.72288 -0.71508 -0.71341 -0.70796 -0.69480 -0.68331 -0.67532 -0.66717 -0.66300 -0.64434 -0.63651 -0.63382 -0.62865 -0.61505 -0.60993 -0.60586 -0.59559 -0.59457 -0.59263 -0.59217 -0.59121 -0.58980 -0.58316 -0.57862 -0.57489 -0.57016 -0.56571 -0.56129 -0.54989 -0.53503 -0.53060 -0.49609 -0.49370 -0.49246 -0.48773 -0.46488 -0.28040 -0.23701 -0.19930 -0.18210 -0.16769 -0.16202 -0.15792 -0.15565 -0.15127 -0.14660 -0.14432 -0.14187 -0.13690 -0.12572 -0.12348 -0.12011 -0.11390 -0.11107 -0.10650 -0.09848 -0.09517 -0.09242 -0.08254 -0.08041 -0.07944 -0.07833 -0.07104 -0.06409 -0.05957 -0.05797 -0.05737 -0.04720 -0.04554 -0.03816 -0.03651 -0.02836 -0.01949 -0.01739 -0.01473 -0.01015 -0.00120 0.00121 0.00425 0.01160 0.01719 0.01849 0.02610 0.03169 0.03436 0.04585 0.05317 0.05721 0.06056 0.06622 0.06952 0.07448 0.07756 0.08091 0.08798 0.09071 0.10228 0.10346 0.11171 0.11692 0.11870 0.12889 0.13036 0.13849 0.14212 0.14667 0.15322 0.16346 0.16832 0.17862 0.19504 0.20355 0.21004 0.21453 0.21917 0.23129 0.24970 0.26151 0.27099 0.27935 0.29039 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220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13243 0.85923 0.95410 0.90572 0.98602 1.18101 1.23890 0.18353 0.35575 0.44588 1.13256 0.85911 0.97922 0.86271 1.29028 1.06034 1.02070 0.42349 0.20828 0.37225 1.15950 0.83078 0.82856 0.79813 0.98131 0.99398 0.99808 0.18520 0.15377 0.15958 1.15948 0.83085 0.83060 0.77426 0.98533 0.99662 0.99833 0.19895 0.16886 0.17845 1.17442 0.81405 0.73869 0.64364 0.87629 0.78552 0.93816 0.06992 0.08811 0.21236 1.17440 0.81407 0.73825 0.64520 0.92559 0.96055 0.71933 0.10085 0.22276 0.04631 1.17436 0.81411 0.73467 0.64633 0.72755 0.90513 0.98363 -0.00768 0.09626 0.25176 1.17424 0.81424 0.72058 0.64801 0.83172 0.94442 0.90223 0.05547 0.25512 0.10478 1.17424 0.81424 0.72085 0.64881 0.82194 0.90992 0.94509 0.03117 0.13405 0.24072 1.17426 0.81431 0.72186 0.63321 0.92380 0.88554 0.86006 0.19266 0.11842 0.07534 1.17426 0.81423 0.73665 0.72056 0.99369 0.81295 0.87508 0.21268 0.10117 0.14236 1.17417 0.81414 0.71965 0.69115 0.84405 0.91132 0.95221 0.09309 0.14031 0.20891 1.17466 0.81392 0.80644 0.25458 0.86448 0.83933 0.72306 0.05865 0.05595 0.15831 1.17438 0.81409 0.73901 0.63313 0.72564 0.97101 0.91973 0.00942 0.24293 0.09943 1.17437 0.81415 0.74354 0.65908 0.71566 0.97977 0.90067 0.05174 0.18416 0.10407 1.17430 0.81423 0.73870 0.71487 0.91088 0.83460 0.92614 0.16179 0.11129 0.16112 1.17430 0.81423 0.73877 0.71701 0.99280 0.77443 0.90433 0.21066 0.07392 0.14794 1.17431 0.81419 0.73989 0.71192 0.93714 0.98195 0.74641 0.17783 0.19430 0.05805 0.51134 0.22063 0.51138 0.22368 0.51151 0.22353 0.51369 0.23285 0.50799 0.19819 0.50982 0.21176 0.51238 0.24587 0.50579 0.22093 0.50625 0.22412 0.51205 0.24451 0.51049 0.26954 0.51022 0.21512 0.50768 0.20787 0.50970 0.22089 0.50772 0.22507 0.50336 0.21033 0.50423 0.20777 0.50807 0.20480 0.50881 0.19669 0.50822 0.22879 0.51218 0.21123 0.50838 0.22415 0.50469 0.21473 0.50597 0.21732 0.50821 0.22269 0.50480 0.21736 0.50580 0.21486 0.50494 0.21657 0.50605 0.22048 0.50614 0.22143 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N 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 H H -0.242580 -0.208942 -0.088897 -0.121729 -0.341149 -0.347328 -0.326128 -0.450824 -0.441039 -0.399456 -0.583639 -0.548993 0.250626 -0.328760 -0.327217 -0.547918 -0.548395 -0.536001 0.268034 0.264946 0.264959 0.253464 0.293827 0.278421 0.241744 0.273286 0.269628 0.243440 0.219975 0.274663 0.284445 0.269404 0.267205 0.286313 0.287998 0.287129 0.294491 0.262988 0.276582 0.267477 0.280577 0.276707 0.269104 0.277835 0.279337 0.278488 0.273468 0.272432 2.00000 3.49884051e+00 -6.65462086e-01 5.64011743e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.8932 -1.6914 1.4336 9.1654 121.1462 -97.7463 -91.1204 5.8721 -4.1303 0.5956 143.7197 -75.1728 -68.5469 5.8721 -4.1303 0.5956 520.5361 27.0192 3.4914 1.7269 27.1744 17.3614 5.8834 6.8686 4.0168 -0.0527 -4213.2724 -609.3604 -580.6563 32.1368 118.6102 -78.0106 -39.2496 94.2709 -27.8987 -1719.7933 -1692.3245 -189.2059 26.5011 8.7593 -18.3534 0 -809.8253431 3.622E-9 1.386E-5 106.8521069,-55.8891652,-50.9629417,4.3657652,-3.0708087,0.4428399 C01 [X(C14H30N2O2)] 3.1506202 -0.3289538 0.5553802 @ -0.000080215 0.000038727 0.000020191 -0.000007923 -0.000016113 0.000012432 0.000026689 -0.000015438 -0.000002555 -0.000012219 0.000011602 -0.000016165 -0.000026473 0.000004627 0.000007735 -0.000015912 0.000002983 0.000000000 -0.000018053 -0.000010528 -0.000002339 0.000016315 -0.000006350 -0.000002846 0.000020142 0.000021406 0.000005651 0.000003746 -0.000003949 0.000002570 -0.000004094 -0.000010777 -0.000000015 0.000009396 0.000018299 -0.000018864 0.000059323 -0.000045550 -0.000017621 0.000003900 -0.000010568 0.000004516 0.000048433 0.000026492 -0.000037926 -0.000005580 -0.000002358 -0.000000383 0.000003756 -0.000008469 0.000009792 0.000007145 -0.000001374 0.000015740 0.000003635 -0.000006552 0.000008468 0.000007589 0.000001235 0.000009975 -0.000003182 0.000008652 -0.000001375 0.000000044 0.000006705 -0.000007817 0.000003173 0.000009191 0.000008441 0.000006625 0.000001486 0.000004543 -0.000000626 -0.000004746 0.000003877 -0.000004624 -0.000003283 0.000007803 -0.000007457 0.000003936 -0.000006212 -0.000006743 -0.000003712 -0.000014032 0.000001900 0.000006382 0.000005333 -0.000000954 0.000004821 0.000003809 -0.000000640 -0.000004536 -0.000005814 -0.000003486 -0.000001681 -0.000006736 0.000000346 -0.000008380 -0.000003612 -0.000001833 -0.000001371 0.000001307 -0.000003249 -0.000002878 0.000004244 0.000002195 -0.000005370 -0.000005043 -0.000007733 0.000000457 -0.000000235 -0.000003417 0.000007243 0.000010124 -0.000007909 0.000001540 0.000000109 -0.000005134 0.000005553 -0.000007273 0.000002163 0.000001743 -0.000006135 0.000001198 0.000000948 -0.000008774 -0.000001061 0.000008811 0.000002756 0.000000144 0.000003897 0.000006646 -0.000000067 0.000003367 0.000008399 0.000000531 -0.000008084 0.000002008 0.000000234 -0.000009753 -0.000000209 -0.000000036 -0.000008285 0.000005510 228.16199999999986 AuxInfo=1/0/N:16,17,18,11,10,8,9,12,5,6,7,14,15,13,4,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:14.3,15.4,16.4,17.1/rA:48OO1N4N4CCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s6;s8s9;s3;s7;s1s2s12;s4;s1s14;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000216719 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C14H30N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 2 1 AuxInfo=1/0/N:16,17,18,11,10,8,9,12,5,6,7,14,15,13,4,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:14.3,15.4,16.4,17.1/rA:48OO1N4N4CCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s6;s8s9;s3;s7;s1s2s12;s4;s1s14;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8413.inp" -scrdir="/scratch/" chk=000216719-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 000216719 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 14 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 1 1 15.9949146 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 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 1.0078250 1.0078250 0 0 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000209 0.000061 0.070279 0.024987 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.464012e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1401.7376785443 240 552 240 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:16,17,18,11,10,8,9,12,5,6,7,14,15,13,4,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:14.3,15.4,16.4,17.1/rA:48OO1N4N4CCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s6;s8s9;s3;s7;s1s2s12;s4;s1s14;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335720 0.000000 5.003597 4.351670 0.000000 3.864860 4.512087 8.479446 0.000000 6.226351 5.086945 1.562140 9.396776 0.000000 5.387657 4.947525 1.554018 9.063296 2.534541 0.000000 3.745053 2.826321 1.543026 7.013645 2.486803 2.542220 0.000000 7.558974 6.565073 2.589114 10.877535 1.535630 2.969222 3.887415 0.000000 6.882049 6.458651 2.579647 10.590461 2.963531 1.537938 3.921716 2.540002 0.000000 7.798274 6.957700 3.032131 11.312732 2.549195 2.551116 4.377241 1.544341 1.544246 0.000000 5.310411 5.167620 1.524530 8.809448 2.527699 2.535110 2.517548 3.130616 3.127963 3.738591 0.000000 2.401761 2.481781 2.607472 6.032375 3.917257 3.159802 1.541209 5.181104 4.631532 5.468185 3.040573 0.000000 1.404728 1.248103 3.916008 4.633391 4.981152 4.442702 2.504888 6.380807 5.968714 6.700004 4.486090 1.525529 0.000000 2.447505 3.302375 7.000414 1.545610 7.977329 7.626998 5.569902 9.435784 9.140501 9.885599 7.273559 4.538671 3.211653 0.000000 1.488834 2.768892 6.331230 2.603909 7.438463 6.677431 4.962352 8.828916 8.196738 9.057454 6.750418 3.783621 2.458455 1.543621 0.000000 4.409324 5.593203 9.337800 1.531903 10.408798 9.767223 7.951511 11.835636 11.274273 12.150135 9.578614 6.772065 5.478802 2.538717 3.120714 0.000000 4.456744 4.489289 8.767781 1.532632 9.551506 9.261111 7.251276 11.046750 10.797820 11.416920 9.339684 6.455164 4.944478 2.537239 3.082798 2.505406 0.000000 4.924472 5.369151 9.189046 1.535508 9.990997 9.970937 7.729741 11.492558 11.474888 12.100858 9.398875 6.876099 5.557004 2.485111 3.907230 2.491915 2.493293 0.000000 6.308984 5.110301 2.151522 9.224410 1.104070 3.469307 2.698327 2.202931 3.958692 3.520491 2.677422 4.117168 5.067199 7.816991 7.490540 10.317625 9.444515 9.656083 0.000000 6.213756 4.757469 2.140892 9.213872 1.104970 2.770715 2.570783 2.182262 3.352722 2.828281 3.442493 4.064987 4.880025 7.877879 7.283005 10.274193 9.193051 9.866364 1.795950 0.000000 5.376329 4.613662 2.136059 8.879105 2.767882 1.105282 2.629194 3.349001 2.184308 2.822908 3.449341 3.344088 4.333296 7.528428 6.507419 9.628031 8.896384 9.852886 3.752864 2.543948 0.000000 4.854643 4.891235 2.154180 8.661530 3.476729 1.102868 2.801649 3.966241 2.194193 3.515417 2.701993 2.834832 4.157162 7.222131 6.181934 9.216907 8.960220 9.639648 4.278609 3.760863 1.798205 0.000000 4.017853 2.602194 2.140555 7.070821 2.678441 2.700549 1.102785 4.064163 4.080100 4.381837 3.448885 2.180821 2.672061 5.740325 5.022646 8.055140 7.073381 7.875350 3.065081 2.286718 2.316900 3.111343 0.000000 4.062089 2.927679 2.135958 6.913808 2.592544 3.467934 1.103864 4.083439 4.687692 4.908541 2.764115 2.184811 2.819527 5.491575 5.188047 7.985741 7.196807 7.423211 2.332372 2.755504 3.598387 3.809159 1.779393 0.000000 7.875693 7.111616 2.935540 11.241665 2.193735 3.453652 4.332092 1.105864 2.882916 2.196049 2.902302 5.485370 6.793466 9.756383 9.222377 12.161840 11.546929 11.787128 2.512517 3.105092 4.093296 4.278265 4.746206 4.430839 0.000000 8.350547 7.119684 3.510178 11.482641 2.134114 3.946266 4.612731 1.105474 3.500498 2.189901 4.111457 6.023335 7.097075 10.086563 9.549138 12.527027 11.566573 12.035061 2.521640 2.454976 4.129201 4.991669 4.647253 4.653742 1.762965 0.000000 7.287501 6.959307 3.502427 11.021350 3.946048 2.137242 4.668327 3.501494 1.105447 2.190549 4.108467 5.207581 6.461945 9.617059 8.538292 11.614625 11.165582 12.012930 4.989015 4.142116 2.465115 2.504553 4.679137 5.548055 3.900580 4.344470 0.000000 7.151606 6.993588 2.914425 10.925914 3.435268 2.192948 4.354542 2.876283 1.106090 2.195928 2.885418 4.904909 6.358336 9.431741 8.547850 11.551306 11.275496 11.756798 4.254594 4.085603 3.105841 2.505651 4.751696 5.032933 2.783061 3.897216 1.764453 0.000000 7.913739 6.849763 3.460064 11.297915 2.853723 2.851376 4.542680 2.184062 2.183776 1.107812 4.486739 5.692832 6.751969 9.940571 9.059114 12.169091 11.253209 12.137873 3.874796 2.686887 2.676345 3.863922 4.271402 5.115398 3.100553 2.475284 2.479378 3.101282 0.000000 8.821731 8.053706 4.025335 12.383955 3.500951 3.503201 5.436253 2.182853 2.182648 1.102783 4.488013 6.482519 7.761952 10.942893 10.107909 13.196715 12.510959 13.164820 4.357508 3.842766 3.837690 4.350732 5.482840 5.930754 2.482245 2.563572 2.560207 2.486403 1.772646 0.000000 6.371261 6.208673 2.157024 9.904648 2.715526 2.812691 3.467561 2.733452 2.819129 3.299144 1.097082 4.088062 5.554775 8.367396 7.820628 10.655021 10.429419 10.485141 2.949196 3.745355 3.816097 3.105187 4.273319 3.706587 2.201682 3.730713 3.836100 2.304244 4.235191 3.827419 0.000000 4.815433 5.147389 2.158380 8.449827 3.485270 2.722382 2.820805 4.080185 3.441023 4.407128 1.099991 2.754646 4.246375 6.907980 6.298951 9.065759 9.080201 9.116140 3.712250 4.275233 3.679840 2.423471 3.786699 3.252444 3.857423 5.115400 4.236535 3.085637 5.134899 5.127516 1.788503 0.000000 5.334732 5.098384 2.151101 8.533346 2.785716 3.484149 2.681091 3.573107 4.134597 4.508156 1.101287 3.244246 4.502909 7.011831 6.722132 9.392850 9.127221 8.954191 2.475127 3.707652 4.261607 3.689304 3.694516 2.474441 3.264875 4.377858 5.154990 3.912333 5.216645 5.250421 1.793783 1.806403 0.000000 2.653380 3.120221 2.856898 6.475762 4.301592 2.831232 2.214417 5.370110 4.278997 5.345685 3.333104 1.105937 2.127742 5.041241 4.001398 7.025017 6.855248 7.484737 4.736372 4.417595 3.003517 2.201685 2.611755 3.118817 5.701646 6.292582 4.652749 4.567382 5.546354 6.316065 4.246062 2.832393 3.838244 0.000000 2.571341 3.210393 2.976286 6.102405 4.323420 3.708732 2.218778 5.502175 5.028314 5.918194 2.831532 1.104201 2.143927 4.560493 4.031472 6.768296 6.767263 6.804211 4.352080 4.704126 4.149596 3.279997 3.116063 2.524231 5.591815 6.388446 5.685462 5.066233 6.316664 6.858214 3.891315 2.348001 2.850955 1.771542 0.000000 2.643078 3.956772 7.120834 2.141968 8.179043 7.809691 5.797725 9.591183 9.275984 10.089137 7.160156 4.658262 3.583345 1.103431 2.179068 2.726282 3.465372 2.668408 7.963221 8.225957 7.864294 7.330755 6.161133 5.676626 9.790113 10.296521 9.795960 9.439388 10.261417 11.109645 8.233906 6.708849 6.840121 5.173664 4.416562 0.000000 2.728885 2.792467 6.593411 2.139876 7.398699 7.377164 5.109901 8.899867 8.881814 9.472588 6.936255 4.342448 2.998616 1.103053 2.178258 3.463232 2.750890 2.636068 7.143752 7.262108 7.246805 7.124884 5.244460 4.862895 9.246251 9.463089 9.440949 9.215832 9.502722 10.542389 8.030287 6.732516 6.574668 5.035343 4.425513 1.797521 0.000000 2.120769 2.452259 6.369118 2.937386 7.351560 6.624965 4.953537 8.754297 8.153806 8.919968 7.023593 3.995433 2.562807 2.209773 1.103143 3.605087 2.832219 4.296660 7.470927 7.034882 6.275114 6.236749 4.769570 5.231326 9.270778 9.403714 8.438302 8.639483 8.787976 9.992563 8.078873 6.681742 7.053686 4.169249 4.505165 3.109799 2.514785 0.000000 2.049438 3.762077 6.967938 2.916728 8.191778 7.149359 5.713506 9.511529 8.627916 9.621431 7.303427 4.388053 3.272892 2.219021 1.100011 2.854096 3.499974 4.310588 8.316874 8.076877 7.019719 6.513765 5.808563 6.052264 9.871601 10.297434 8.874016 8.926670 9.648497 10.638883 8.339789 6.713922 7.363808 4.378245 4.552499 2.556097 3.115795 1.815315 0.000000 4.160822 5.451928 9.130558 2.168624 10.261895 9.390031 7.784395 11.646742 10.885040 11.824483 9.453600 6.550214 5.281290 2.829503 2.823589 1.099416 2.720881 3.454509 10.287897 10.085856 9.200546 8.788832 7.816640 7.967563 12.019522 12.371770 11.129623 11.198934 11.801676 12.861778 10.512797 8.892501 9.394214 6.641773 6.652269 3.160590 3.822536 3.191136 2.281671 0.000000 5.479641 6.494967 10.374058 2.153432 11.398490 10.812588 8.958923 12.845523 12.327747 13.174147 10.642744 7.827631 6.491524 3.481529 4.140146 1.100500 2.743873 2.677963 11.283744 11.223465 10.632532 10.282798 9.014989 8.956101 13.192545 13.504646 12.659549 12.628458 13.158380 14.230441 11.724115 10.152001 10.429561 8.092865 7.843565 3.698334 4.271488 4.479139 3.885121 1.792819 0.000000 4.432870 5.928555 9.331352 2.159668 10.471472 9.807325 8.021331 11.862951 11.278730 12.213779 9.396339 6.758101 5.618693 2.728908 3.407646 1.100719 3.459312 2.741004 10.342175 10.452778 9.791738 9.196988 8.270621 8.030643 12.091905 12.602762 11.655422 11.451237 12.331420 13.231082 10.452265 8.816127 9.175815 7.020069 6.579117 2.453516 3.707252 4.153014 3.048958 1.804749 1.799753 0.000000 4.238376 4.369691 8.593114 2.168101 9.443915 8.906409 7.116644 10.895476 10.434189 11.119244 9.250547 6.261542 4.768536 2.846971 2.806125 2.700672 1.099610 3.453273 9.464835 9.039167 8.480248 8.556877 6.855603 7.227209 11.444817 11.453044 10.701838 10.953569 10.907613 12.205664 10.323167 8.940118 9.168116 6.497022 6.683282 3.821344 3.228027 2.329304 3.053420 2.450769 3.043343 3.709455 0.000000 5.523482 5.559970 9.855611 2.153865 10.606525 10.355312 8.333317 12.109246 11.891258 12.493042 10.421359 7.552445 6.043196 3.478338 4.121221 2.763960 1.100550 2.659794 10.472496 10.226744 9.971539 10.056054 8.138132 8.244053 12.615289 12.601862 12.250059 12.375613 12.307343 13.589369 11.512760 10.163184 10.180042 7.949720 7.840780 4.274036 3.700126 3.890323 4.403609 3.104037 2.543970 3.764950 1.793609 0.000000 4.476868 3.970703 8.293237 2.159979 8.928380 8.885716 6.753223 10.443355 10.408841 10.895960 8.940674 6.166144 4.654594 2.706417 3.312436 3.457891 1.100623 2.764205 8.766955 8.520369 8.481872 8.710054 6.515447 6.599059 10.976747 10.883458 10.835197 10.930556 10.698699 11.996808 10.020559 8.806580 8.674177 6.685624 6.543352 3.709037 2.462896 2.910900 4.008620 3.712170 3.759832 4.291143 1.804305 1.801221 0.000000 5.889478 6.298884 10.239561 2.159584 11.022721 10.985099 8.762768 12.532837 12.499864 13.122004 10.486010 7.912380 6.550765 3.447025 4.741118 2.701413 2.718085 1.100380 10.694928 10.852468 10.821033 10.647691 8.849757 8.468765 12.854151 13.055108 13.007939 12.807626 13.119672 14.194111 11.574506 10.197458 10.049622 8.479966 7.875489 3.670011 3.652891 5.026503 5.021985 3.693924 2.417485 3.079672 3.693189 2.416642 3.135722 0.000000 4.973400 5.741192 9.210953 2.163291 10.082676 10.040931 7.828754 11.548113 11.510451 12.194428 9.241174 6.891240 5.722006 2.696697 4.163990 2.725137 3.451367 1.100578 9.706414 10.078100 10.043146 9.652270 8.122354 7.495878 11.742225 12.139923 12.084542 11.689807 12.329967 13.229313 10.307420 8.897230 8.751972 7.510753 6.644452 2.407327 2.963735 4.787930 4.465987 3.748756 3.022541 2.511652 4.296675 3.680374 3.756177 1.800031 0.000000 5.021454 5.013848 8.822828 2.162643 9.476873 9.711401 7.346750 10.995939 11.199175 11.696290 9.089714 6.691290 5.380616 2.710689 4.154812 3.449607 2.710187 1.100599 9.070220 9.319006 9.565023 9.497736 7.456394 6.922622 11.312683 11.457983 11.796685 11.517868 11.708435 12.763991 10.166427 8.933212 8.575091 7.417066 6.668199 3.032866 2.388419 4.406122 4.792506 4.296864 3.685072 3.746785 3.745274 2.968438 2.521397 1.799975 1.804378 0.000000 C14H30N2O2(2+) 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 0 228.16199999999986 AuxInfo=1/0/N:16,17,18,11,10,8,9,12,5,6,7,14,15,13,4,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:14.3,15.4,16.4,17.1/rA:48OO1N4N4CCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s6;s8s9;s3;s7;s1s2s12;s4;s1s14;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3296483 0.1103191 0.1090247 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= 14196 NPrTT= 69846 LenC2= 11577 LenP2D= 35799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.58D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 227 227 227 227 227 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -809.449892198766 -809.572250693676 -0.122358494910 -809.662696500978 -0.090445807302 -808.836011843389 0.826684657589 -809.744598935052 -0.908587091662 -809.816313325970 -0.071714390918 -809.823972455421 -0.007659129451 -809.824924584271 -0.000952128850 -809.824969886768 -0.000045302496 -809.825346767603 -0.000376880836 -809.825346679209 0.000000088395 -809.825347153439 -0.000000474231 -809.825347405427 -0.000000251988 -809.825347469008 -0.000000063581 -809.825347470967 -0.000000001959 -809.825347471101 -0.000000000134 -809.825347471116 -0.000000000014 -809.825347471 17 8.057002907124e+02 -4.652028985910e+03 1.634765669183e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391034. IVT= 194734 IEndB= 194734 NGot= 939524096 MDV= 521131703 LenX= 521131703 LenY= 521073662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425210225. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 1.49D+02 3.89D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 6.58D+01 3.27D+00. 144 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 8.86D-02 2.52D-02. 144 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 2.32D-05 3.33D-04. 50 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.40D-09 3.65D-06. 3 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 6.36D-14 2.43D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 629 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.320 -2.143 144.296 2.030 -2.564 137.728 264.482 -4.211 252.282 -1.022 -20.220 241.820 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3372.500S 2017-11-22T02:16:35.000+01:00 -19.04192 -18.99736 -14.37126 -14.34647 -10.26641 -10.20000 -10.19764 -10.18579 -10.17793 -10.17750 -10.17678 -10.16914 -10.16695 -10.16401 -10.15802 -10.10682 -10.10531 -10.09092 -1.24416 -1.17089 -1.16541 -1.14628 -0.97287 -0.95391 -0.93636 -0.92152 -0.91378 -0.91330 -0.89383 -0.86923 -0.83644 -0.79980 -0.79715 -0.78306 -0.74143 -0.72288 -0.71508 -0.71342 -0.70796 -0.69480 -0.68331 -0.67532 -0.66717 -0.66300 -0.64434 -0.63651 -0.63382 -0.62865 -0.61505 -0.60993 -0.60586 -0.59560 -0.59457 -0.59263 -0.59217 -0.59121 -0.58980 -0.58316 -0.57862 -0.57489 -0.57016 -0.56571 -0.56129 -0.54989 -0.53503 -0.53060 -0.49609 -0.49370 -0.49246 -0.48773 -0.46488 -0.28040 -0.23700 -0.19931 -0.18210 -0.16769 -0.16201 -0.15792 -0.15565 -0.15128 -0.14660 -0.14433 -0.14188 -0.13692 -0.12572 -0.12349 -0.12012 -0.11390 -0.11107 -0.10650 -0.09848 -0.09518 -0.09242 -0.08254 -0.08041 -0.07942 -0.07833 -0.07104 -0.06409 -0.05957 -0.05798 -0.05738 -0.04721 -0.04554 -0.03817 -0.03652 -0.02837 -0.01950 -0.01740 -0.01474 -0.01016 -0.00120 0.00121 0.00425 0.01160 0.01719 0.01849 0.02609 0.03169 0.03435 0.04583 0.05315 0.05720 0.06054 0.06620 0.06951 0.07449 0.07755 0.08090 0.08797 0.09071 0.10227 0.10346 0.11171 0.11691 0.11870 0.12889 0.13036 0.13848 0.14211 0.14667 0.15322 0.16346 0.16832 0.17862 0.19500 0.20354 0.21004 0.21454 0.21916 0.23129 0.24970 0.26152 0.27099 0.27935 0.29039 0.29760 0.30685 0.32516 0.33902 0.35873 0.39550 0.41294 0.44157 0.45522 0.45758 0.49636 0.51710 0.53906 0.57292 0.60571 0.61329 0.62385 0.63201 0.64126 0.66631 0.67802 0.68714 0.69333 0.69702 0.70885 0.71880 0.73354 0.74270 0.76339 0.78159 0.78870 0.79570 0.79936 0.80842 0.82269 0.82721 0.83866 0.85385 0.86248 0.87151 0.89533 0.89624 0.91047 0.91546 0.91975 0.94177 0.95805 0.96833 0.98213 0.98790 1.00145 1.00598 1.01463 1.03174 1.05452 1.06759 1.07445 1.09909 1.12144 1.17730 1.21686 1.23258 1.29428 1.37289 1.45287 1.50855 22.16603 22.22310 22.24526 22.29750 22.32973 22.33588 22.33651 22.34673 22.34949 22.36625 22.40010 22.42646 22.45187 22.46881 31.19916 31.24425 41.27912 41.30614 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N 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 H H -0.242535 -0.208889 -0.088971 -0.121709 -0.340977 -0.347265 -0.326069 -0.450694 -0.440978 -0.399628 -0.583712 -0.549093 0.250557 -0.328700 -0.327288 -0.548051 -0.548306 -0.536026 0.267980 0.264885 0.264938 0.253460 0.293815 0.278381 0.241698 0.273276 0.269630 0.243418 0.220003 0.274696 0.284453 0.269437 0.267222 0.286339 0.288030 0.287130 0.294503 0.262995 0.276583 0.267507 0.280604 0.276741 0.269052 0.277844 0.279300 0.278490 0.273489 0.272432 2.00000 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 O O N N C C C C C C C C C C C C C C -0.242535 -0.208889 -0.088971 -0.121709 0.191889 0.171132 0.246127 0.064280 0.072071 0.095071 0.237401 0.025276 0.250557 0.252933 0.212290 0.276801 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