Gaussian 09 GINC-KIMIK2022 CBGUSER 000271472 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 316.1776999999998 0 1 AuxInfo=1/0/N:23,24,19,20,21,22,12,13,9,18,14,15,8,10,11,16,17,7,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(11,12)(14,15)(16,17)(19,20)(21,22)(23,24)/CRV:11.3,12.3,16.3,17.3,19.1,20.1,21.1,22.1/rA:52OOO1O1O1O1OCCCCCCC3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s9;s12;s3s10;s4s11;s1s5s10;s2s6s11;s7s13;s14;s15;s1;s2;s21;s22;s8;s9;s9;s10;s11;s12;s12;s13;s13;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s7;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20604.inp" -scrdir="/scratch/" chk=000271472.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 000271472 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 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 1 1 2 2 3 4 5 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 16 21 17 22 14 15 16 17 18 46 9 10 11 25 12 26 27 14 16 28 15 17 29 13 30 31 18 32 33 19 20 34 35 36 37 38 39 40 41 23 42 43 24 44 45 47 48 49 50 51 52 1.3614 1.4779 1.3744 1.4654 1.2099 1.2063 1.2119 1.208 1.4356 0.9762 1.5346 1.5541 1.5505 1.1288 1.5325 1.1145 1.1125 1.5357 1.5109 1.1295 1.5441 1.5129 1.1287 1.5324 1.1086 1.108 1.5305 1.1096 1.1073 1.4916 1.4924 1.1041 1.1065 1.0969 1.1013 1.1078 1.1056 1.1 1.101 1.5112 1.1038 1.1072 1.5131 1.1041 1.1054 1.0976 1.1003 1.0973 1.1007 1.099 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 17 18 9 9 9 10 10 11 8 8 8 12 12 26 8 8 8 14 14 16 8 8 8 15 15 17 9 9 9 13 13 30 12 12 12 18 18 32 3 3 10 4 4 11 1 1 5 2 2 6 7 7 7 13 13 34 14 14 14 36 36 37 15 15 15 39 39 40 1 1 1 23 23 42 2 2 2 24 24 44 21 21 21 47 47 48 22 22 22 50 50 51 1 2 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 21 22 46 10 11 25 11 25 25 12 26 27 26 27 27 14 16 28 16 28 28 15 17 29 17 29 29 13 30 31 30 31 31 18 32 33 32 33 33 10 19 19 11 20 20 5 10 10 6 11 11 13 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 23 42 43 42 43 43 24 44 45 44 45 45 47 48 49 48 49 49 50 51 52 51 52 52 117.214 118.2128 110.674 111.9959 112.5297 108.286 111.816 105.2138 106.5093 112.3389 110.1136 109.174 110.2926 109.8725 104.7714 111.1314 111.3407 106.7377 111.8437 107.2708 108.2531 107.3124 115.8667 108.4079 110.6743 108.4651 105.9035 110.8841 109.9994 110.0445 109.6512 109.8732 106.2832 111.3117 110.3147 110.1923 109.2901 110.2376 105.3238 120.6091 123.2535 116.1287 121.5036 124.1884 114.2745 123.2194 109.1086 127.6682 122.0899 107.1347 130.7297 110.6379 108.905 102.3908 112.3654 112.4707 109.578 113.417 111.5458 110.5246 107.6688 106.7302 106.6037 112.4331 111.6689 111.1858 107.7433 106.5722 106.93 104.0934 108.9029 104.9028 113.8794 113.8624 110.487 109.6265 108.4116 100.5708 112.9742 113.4608 110.9805 111.9296 111.2327 111.1244 106.7598 107.9642 107.608 111.3182 111.5089 111.6555 106.6655 107.6292 107.8238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 16 16 16 22 22 17 17 17 46 46 46 10 10 10 11 11 11 25 25 25 9 9 9 11 11 11 25 25 25 9 9 9 10 10 10 25 25 25 8 8 8 26 26 26 27 27 27 8 8 16 16 28 28 8 8 14 14 28 28 8 8 17 17 29 29 8 8 15 15 29 29 9 9 9 30 30 30 31 31 31 12 12 12 32 32 32 33 33 33 3 3 3 10 10 10 4 4 4 11 11 11 1 1 1 42 42 42 43 43 43 2 2 2 44 44 44 45 45 45 1 1 1 1 1 2 2 2 2 2 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 16 16 21 21 21 17 17 22 22 22 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 5 10 23 42 43 6 11 24 44 45 13 34 35 12 26 27 12 26 27 12 26 27 14 16 28 14 16 28 14 16 28 15 17 29 15 17 29 15 17 29 13 30 31 13 30 31 13 30 31 3 19 3 19 3 19 1 5 1 5 1 5 4 20 4 20 4 20 2 6 2 6 2 6 18 32 33 18 32 33 18 32 33 7 34 35 7 34 35 7 34 35 36 37 38 36 37 38 39 40 41 39 40 41 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 -11.7659 168.8828 158.8321 37.0196 -81.2717 4.6263 -177.5875 76.5849 -47.1573 -163.6448 -59.1435 64.8276 -179.2035 72.8453 -50.5076 -165.0152 -160.1786 76.4685 -38.039 -42.7212 -166.0741 79.4184 -162.2506 72.3502 -45.5963 70.3897 -55.0095 -172.956 -44.8289 -170.228 71.8254 85.0956 -39.1067 -157.9434 -147.8324 87.9654 -30.8714 -33.4097 -157.612 83.5513 -178.2288 -56.7686 60.0013 -54.9761 66.484 -176.7461 60.0289 -178.5109 -61.741 11.6118 -169.4295 136.7294 -44.3119 -104.7154 74.2433 -87.4967 93.1889 147.5015 -31.8129 29.5316 -149.7828 -80.9823 96.9959 46.3229 -135.699 162.0942 -19.9276 -175.5183 2.0065 62.0399 -120.4353 -55.3161 122.2088 -178.9046 59.5925 -56.2824 59.4309 -62.0721 -177.9469 -57.0344 -178.5374 65.5877 -173.1321 64.9063 -59.3092 -51.0342 -172.9958 62.7888 64.2718 -57.6898 178.0948 131.0713 9.295 -109.1201 -47.857 -169.6333 71.9516 134.9088 13.6567 -105.6877 -43.0072 -164.2594 76.3962 -66.9462 52.3887 172.258 51.5066 170.8415 -69.2892 179.4128 -61.2524 58.617 -69.9704 49.0214 169.7158 51.0533 170.0451 -69.2605 178.4937 -62.5145 58.1799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 275 312 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= 17550 LenP2D= 53516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.48D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00209 0.00284 0.00314 0.00332 0.00341 0.00359 0.00438 0.00488 0.00570 0.00612 0.00627 0.00799 0.00894 0.01195 0.01219 0.01652 0.02035 0.02185 0.02332 0.02869 0.03362 0.03456 0.03527 0.03552 0.03970 0.04297 0.04367 0.04657 0.04744 0.04779 0.04819 0.04823 0.04860 0.05101 0.05285 0.05414 0.05479 0.05570 0.05624 0.05671 0.05691 0.05789 0.05848 0.05861 0.06245 0.06719 0.06779 0.07161 0.07286 0.07562 0.07697 0.08251 0.08340 0.08418 0.11201 0.11606 0.11814 0.12122 0.12185 0.12232 0.13513 0.13749 0.13974 0.14640 0.15869 0.15983 0.15995 0.16000 0.16001 0.16004 0.16014 0.16040 0.16089 0.16131 0.16225 0.16432 0.17467 0.18175 0.18664 0.19661 0.21749 0.21907 0.21928 0.22021 0.22139 0.22271 0.22567 0.23528 0.24334 0.24923 0.24959 0.25091 0.25471 0.25543 0.25618 0.25745 0.26373 0.26918 0.28262 0.28732 0.29131 0.29209 0.29377 0.29844 0.30249 0.30641 0.30727 0.30825 0.31004 0.31227 0.31597 0.31952 0.32137 0.32432 0.32650 0.32754 0.32807 0.32866 0.32879 0.32907 0.32974 0.33091 0.33110 0.33230 0.33237 0.33267 0.33364 0.33476 0.33559 0.33591 0.33637 0.33684 0.33695 0.33805 0.33957 0.33994 0.34028 0.34182 0.35440 0.35948 0.36938 0.40856 0.50003 0.51899 0.53663 0.81116 0.99445 1.00493 1.01382 RFO step: Lambda=-6.68336026D-07. 1 2 3 0.00213411 0.00000182 0.00000000 0.00000107 0.00000005 0.00000005 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 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 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 2.61872 2.83738 2.63029 2.82791 2.38041 2.37736 2.37287 2.36576 2.78361 1.87232 2.93274 2.96290 2.96597 2.09850 2.92102 2.08494 2.09205 2.93128 2.88562 2.09662 2.93454 2.89004 2.08936 2.92187 2.09868 2.09932 2.90782 2.09268 2.09942 2.86593 2.86635 2.10232 2.08590 2.08818 2.08021 2.09154 2.08925 2.08050 2.09427 2.88053 2.08787 2.08573 2.89294 2.08661 2.08178 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0.05259 -3.11039 1.48568 -0.65622 -2.69716 -1.02072 1.14313 -3.11493 1.28376 -0.87161 -2.89652 -2.72315 1.40467 -0.62025 -0.69872 -2.85409 1.40418 -2.73303 1.34674 -0.70205 1.25825 -0.94516 -2.99395 -0.70683 -2.91024 1.32415 1.33977 -0.83371 -2.92559 -2.65988 1.44983 -0.64205 -0.71142 -2.88489 1.30641 3.13249 -1.03440 1.00609 -0.99537 1.12092 -3.12177 1.03318 -3.13371 -1.09321 0.12959 -3.03513 2.34958 -0.81514 -1.90920 1.20926 -1.57744 1.55081 2.49261 -0.66232 0.47373 -2.68120 -1.46494 1.63838 0.76607 -2.41379 2.78327 -0.39659 -3.13611 -0.01723 0.99902 -2.16529 -1.02462 2.09426 -3.12224 1.04103 -0.99607 1.02425 -1.09567 -3.13277 -0.99664 -3.11655 1.12953 -3.10360 1.01055 -1.07623 -0.97233 -3.14136 1.05503 1.05734 -1.11169 3.08470 2.45902 0.31074 -1.76887 -0.65928 -2.80755 1.39601 2.38947 0.23006 -1.85530 -0.71309 -2.87250 1.32533 -1.06248 1.04730 3.13161 1.00968 3.11946 -1.07942 -3.10683 -0.99704 1.08726 -1.14268 0.96444 3.05264 0.96511 3.07223 -1.12275 3.13485 -1.04121 1.04700 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000028 0.009907 0.002134 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.529317e-06 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 1 1 2 2 3 4 5 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 16 21 17 22 14 15 16 17 18 46 9 10 11 25 12 26 27 14 16 28 15 17 29 13 30 31 18 32 33 19 20 34 35 36 37 38 39 40 41 23 42 43 24 44 45 47 48 49 50 51 52 1.3858 1.5015 1.3919 1.4965 1.2597 1.258 1.2557 1.2519 1.473 0.9908 1.5519 1.5679 1.5695 1.1105 1.5457 1.1033 1.1071 1.5512 1.527 1.1095 1.5529 1.5293 1.1056 1.5462 1.1106 1.1109 1.5388 1.1074 1.111 1.5166 1.5168 1.1125 1.1038 1.105 1.1008 1.1068 1.1056 1.101 1.1082 1.5243 1.1049 1.1037 1.5309 1.1042 1.1016 1.1036 1.1031 1.1053 1.1025 1.1032 1.106 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 16 17 18 9 9 9 10 10 11 8 8 8 12 12 26 8 8 8 14 14 16 8 8 8 15 15 17 9 9 9 13 13 30 12 12 12 18 18 32 3 3 10 4 4 11 1 1 5 2 2 6 7 7 7 13 13 34 14 14 14 36 36 37 15 15 15 39 39 40 1 1 1 23 23 42 2 2 2 24 24 44 21 21 21 47 47 48 22 22 22 50 50 51 1 2 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 21 22 46 10 11 25 11 25 25 12 26 27 26 27 27 14 16 28 16 28 28 15 17 29 17 29 29 13 30 31 30 31 31 18 32 33 32 33 33 10 19 19 11 20 20 5 10 10 6 11 11 13 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 23 42 43 42 43 43 24 44 45 44 45 45 47 48 49 48 49 49 50 51 52 51 52 52 115.9997 117.0045 108.6049 113.2729 114.2101 107.5636 112.4129 103.3712 104.9047 113.0004 110.0609 108.3225 110.0681 108.6911 106.4607 112.0881 112.8145 107.1519 111.0528 106.3985 106.9041 107.7306 116.1308 108.5611 110.5291 107.0575 106.4684 112.1306 110.567 109.488 108.5172 109.572 106.3965 112.7118 109.8947 109.0852 108.7352 109.4814 106.7563 120.993 121.6656 117.325 121.3113 123.1036 115.5385 123.9989 110.8978 125.0984 123.3312 108.4799 128.1733 112.7833 110.7165 104.1187 110.1863 110.6331 108.166 111.7164 110.1637 108.4932 110.4085 107.0294 108.9227 110.88 110.7821 108.5407 111.0151 106.6186 108.8635 106.7677 108.1932 106.8785 112.811 112.8695 109.0267 110.5357 108.3903 103.4344 111.7077 112.2443 110.1611 111.2353 110.8521 109.5853 108.551 108.2799 108.2502 110.9164 110.8352 109.6192 108.6145 108.3689 108.4138 -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 = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 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 21 21 16 16 16 22 22 17 17 17 46 46 46 10 10 10 11 11 11 25 25 25 9 9 9 11 11 11 25 25 25 9 9 9 10 10 10 25 25 25 8 8 8 26 26 26 27 27 27 8 8 16 16 28 28 8 8 14 14 28 28 8 8 17 17 29 29 8 8 15 15 29 29 9 9 9 30 30 30 31 31 31 12 12 12 32 32 32 33 33 33 3 3 3 10 10 10 4 4 4 11 11 11 1 1 1 42 42 42 43 43 43 2 2 2 44 44 44 45 45 1 1 1 1 1 2 2 2 2 2 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 16 16 21 21 21 17 17 22 22 22 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 5 10 23 42 43 6 11 24 44 45 13 34 35 12 26 27 12 26 27 12 26 27 14 16 28 14 16 28 14 16 28 15 17 29 15 17 29 15 17 29 13 30 31 13 30 31 13 30 31 3 19 3 19 3 19 1 5 1 5 1 5 4 20 4 20 4 20 2 6 2 6 2 6 18 32 33 18 32 33 18 32 33 7 34 35 7 34 35 7 34 35 36 37 38 36 37 38 39 40 41 39 40 41 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 -8.6625 170.5656 179.9901 58.3058 -58.9735 3.0945 -178.2376 85.0665 -37.6695 -154.5957 -58.4811 65.5055 -178.465 73.5161 -49.9785 -165.9995 -156.0581 80.4473 -35.5736 -40.0739 -163.5685 80.4105 -156.6403 77.1105 -40.2741 72.0389 -54.2103 -171.5949 -40.5439 -166.7931 75.8223 76.7648 -47.7719 -167.6269 -152.3873 83.0761 -36.779 -40.7555 -165.2921 74.8528 179.5018 -59.2477 57.6632 -57.0075 64.243 -178.8461 59.2278 -179.5217 -62.6108 7.5636 -173.885 134.7637 -46.6849 -109.2563 69.2952 -90.3906 88.8272 142.8076 -37.9746 27.1401 -153.6421 -83.7401 93.8508 44.1005 -138.3085 159.6656 -22.7434 -179.6085 -1.0243 57.3044 -124.1114 -58.6285 119.9557 -178.8722 59.6772 -57.0437 58.7054 -62.7451 -179.466 -57.0817 -178.5322 64.7469 -177.7597 57.9619 -61.6009 -55.6531 -179.9314 60.5057 60.636 -63.6423 176.7948 140.9113 17.8107 -101.339 -37.6298 -160.7303 80.12 136.8212 13.0899 -106.384 -40.7218 -164.4531 76.073 -60.8756 60.0056 179.4264 57.841 178.7223 -61.8569 -178.0173 -57.136 62.2848 -65.5317 55.2039 174.8385 55.2482 175.9837 -64.3817 179.5546 -59.7099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 0 316.1776999999998 AuxInfo=1/0/N:23,24,19,20,21,22,12,13,9,18,14,15,8,10,11,16,17,7,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(11,12)(14,15)(16,17)(19,20)(21,22)(23,24)/CRV:11.3,12.3,16.3,17.3,19.1,20.1,21.1,22.1/rA:52OOO1O1O1O1OCCCCCCC3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s9;s12;s3s10;s4s11;s1s5s10;s2s6s11;s7s13;s14;s15;s1;s2;s21;s22;s8;s9;s9;s10;s11;s12;s12;s13;s13;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s7;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2210936 0.1632363 0.1528762 -18.76146 -18.74492 -10.03595 -10.02999 -10.00592 -9.99516 -9.95479 -9.95475 -9.93321 -9.93314 -9.92695 -9.92364 -9.90206 -9.89397 -9.89143 -9.88926 -9.88862 -9.88702 -9.88192 -1.03867 -1.03115 -1.00145 -0.98884 -0.95598 -0.94908 -0.92740 -0.77928 -0.73305 -0.72162 -0.70718 -0.70016 -0.68342 -0.66073 -0.64899 -0.60834 -0.59103 -0.57825 -0.54157 -0.53160 -0.52000 -0.51375 -0.49137 -0.48423 -0.47154 -0.45714 -0.45133 -0.44408 -0.43556 -0.43005 -0.42383 -0.42090 -0.41606 -0.41351 -0.40009 -0.39931 -0.39671 -0.39292 -0.38761 -0.37828 -0.37562 -0.36897 -0.36567 -0.35773 -0.35290 -0.35132 -0.34871 -0.34727 -0.34574 -0.33459 -0.33005 -0.32724 -0.32359 -0.31703 -0.31629 -0.31091 -0.29989 -0.29822 -0.29456 -0.28941 -0.28034 -0.26134 -0.25825 -0.25590 -0.23998 -0.23117 -0.22061 -0.20682 -0.20447 -0.07493 -0.05989 -0.04692 -0.04106 0.04933 0.05779 0.06407 0.07374 0.07860 0.08536 0.08802 0.09613 0.10273 0.10755 0.10932 0.11360 0.11613 0.12163 0.12599 0.13574 0.13781 0.14208 0.14577 0.14851 0.15586 0.15715 0.16004 0.16124 0.16341 0.16488 0.17130 0.17420 0.17767 0.18003 0.18085 0.18696 0.18804 0.19241 0.19556 0.20224 0.20548 0.20902 0.21463 0.21820 0.22355 0.23349 0.23388 0.23861 0.24132 0.24595 0.25206 0.25734 0.26095 0.26469 0.26750 0.27187 0.27530 0.28013 0.28290 0.28335 0.29686 0.30426 0.30832 0.31375 0.31769 0.32013 0.32647 0.32725 0.33568 0.34408 0.35124 0.36091 0.36776 0.37895 0.38119 0.39488 0.39906 0.40582 0.41505 0.42331 0.43073 0.43575 0.43958 0.44811 0.45002 0.45951 0.46498 0.47792 0.49170 0.49709 0.50176 0.51299 0.51689 0.52521 0.53325 0.54194 0.55136 0.56027 0.57374 0.58334 0.59029 0.59996 0.60716 0.62852 0.65096 0.65334 0.67016 0.68178 0.69915 0.72153 0.75170 0.76466 0.77213 0.78453 0.79090 0.80450 0.81084 0.82967 0.83215 0.85301 0.85587 0.85913 0.87505 0.87829 0.88342 0.89314 0.90223 0.90895 0.92126 0.92826 0.94400 0.95257 0.96061 0.98051 0.99163 0.99392 1.00449 1.00997 1.02278 1.03004 1.04572 1.05596 1.06525 1.06867 1.07654 1.08138 1.08627 1.09137 1.10684 1.10887 1.11258 1.12367 1.12907 1.15313 1.15681 1.16392 1.17754 1.19291 1.20593 1.21374 1.23413 1.24507 1.26694 1.27955 1.29049 1.29553 1.31563 1.34774 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-0.05925 -0.01886 0.38283 -0.28168 0.01286 0.43448 0.24719 0.54205 0.17913 -0.08339 -0.35878 -0.04440 0.22662 0.09160 0.45235 0.14802 0.05159 0.71284 0.23880 0.00106 1.19231 0.11654 0.69923 1.55022 1.23489 -0.00914 0.38933 -0.33538 -0.43775 -0.12134 -0.75390 0.19420 0.00043 -0.04915 0.26845 -0.10407 0.05318 0.18836 0.15297 -0.05202 -0.07354 -0.37249 0.21256 -0.09723 -0.01756 0.11158 -0.11364 0.05397 -0.02343 -0.00467 0.09862 -0.02816 -0.01845 -0.05246 0.02552 -0.01944 0.00004 0.00145 0.01178 -0.10735 -0.05854 -0.01611 0.03586 0.00187 0.00306 -0.03524 -0.00167 -0.02133 0.00225 0.02008 0.00901 -0.00667 -0.00016 0.00362 0.00707 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 -1.8598 1.7799 0.4642 2.6158 -154.2379 -141.0288 -138.4623 -4.8366 9.2051 3.4010 -9.6616 3.5475 6.1141 -4.8366 9.2051 3.4010 -173.5480 -3.1611 -69.6077 -2.5943 -93.7851 -18.5770 -5.1935 0.5953 -3.1127 26.8533 -6040.0252 -3253.8005 -2987.8684 -609.7431 425.4977 -314.3433 -217.1558 74.2959 78.9184 -1422.2767 -1238.5946 -1041.7247 106.4199 35.0915 -148.2471 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.1776999999998 AuxInfo=1/0/N:23,24,19,20,21,22,12,13,9,18,14,15,8,10,11,16,17,7,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(11,12)(14,15)(16,17)(19,20)(21,22)(23,24)/CRV:11.3,12.3,16.3,17.3,19.1,20.1,21.1,22.1/rA:52OOO1O1O1O1OCCCCCCC3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s9;s12;s3s10;s4s11;s1s5s10;s2s6s11;s7s13;s14;s15;s1;s2;s21;s22;s8;s9;s9;s10;s11;s12;s12;s13;s13;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s7;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2087487 0.1580580 0.1463275 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 280 282 283 283 283 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 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= 17422 LenP2D= 52761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.50D-03 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= 283 284 284 284 285 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1189.03167609945 -1189.23841979135 -0.206743691902 -1189.43071560001 -0.192295808660 -1188.27997282740 1.150742772607 -1189.55238733157 -1.272414504164 -1189.64916960109 -0.096782269521 -1189.66160304653 -0.012433445444 -1189.66216414423 -0.000561097698 -1189.66220031843 -0.000036174206 -1189.66220929679 -0.000008978352 -1189.66215282456 0.000056472224 -1189.66215492226 -0.000002097694 -1189.66215341534 0.000001506915 -1189.66215562888 -0.000002213534 -1189.66215567295 -0.000000044070 -1189.66215567449 -0.000000001542 -1189.66215567480 -0.000000000309 -1189.66215567486 -0.000000000064 -1189.66215567 18 1.185394677518e+03 -7.437972922894e+03 2.735367776377e+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. -7.31699503e-01 7.00248781e-01 1.82638533e-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 8 8 8 8 8 8 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 0.015102855 0.003191261 -0.005784306 -0.006618585 -0.013062921 0.013467162 -0.008113036 -0.070212748 0.026506827 0.027645527 -0.035429257 -0.064654227 -0.066646922 0.005549349 0.008346973 0.028459383 0.046079410 -0.042024641 0.020319427 0.015162872 -0.012867166 0.005728412 -0.006353861 0.002264902 0.001126986 0.001229339 -0.009256709 0.013249644 -0.002515450 0.003146875 -0.008304586 0.006625645 0.017369864 -0.003691046 -0.001713529 -0.001915487 0.001189870 0.002802302 0.005886254 0.008892471 0.059187279 -0.023001081 -0.027046368 0.035410581 0.053314282 0.051159799 -0.009201653 0.002298889 -0.022741448 -0.031278771 0.036276848 -0.001450032 0.003743625 0.000790655 -0.011073962 0.011152977 0.017982586 0.000963074 -0.014672062 0.017926416 0.000414643 -0.000412746 -0.003208052 -0.009905204 0.001558167 0.003876346 0.004654535 0.006837251 -0.005979157 0.005949710 -0.003944834 -0.009211183 -0.004408383 0.008772837 -0.005517211 0.004435681 -0.006538608 0.005016377 0.002313072 0.000439213 0.003665885 -0.012628094 -0.001641632 -0.000666195 0.007100726 -0.006390039 -0.011122240 0.002177125 0.001087599 -0.000815189 0.000175324 -0.001563224 0.000604568 0.001914256 0.000363859 0.002563554 0.000419394 -0.003429309 0.000103940 -0.003791988 -0.004549382 0.007016334 -0.005248200 -0.003706732 0.003198045 0.004999585 0.003188826 -0.003790337 0.000967791 -0.003512369 0.000408870 0.001824301 -0.001186341 -0.002616049 -0.000345371 0.003727373 -0.001776351 0.001091349 -0.002271466 -0.003223009 -0.004236956 0.003400328 -0.001797158 -0.000615501 0.000427074 -0.002132476 -0.001816734 0.004404516 -0.000165994 -0.001742931 0.000281850 -0.002381818 -0.000810866 0.003266134 -0.006856010 -0.002214969 -0.007749970 -0.008586037 -0.001038505 0.001918846 0.004240983 0.000675509 -0.002807731 -0.001896363 -0.002253519 0.003346920 -0.003550513 0.001082386 0.002234338 0.000029646 -0.002365335 -0.003057947 0.002466607 -0.004924297 0.001812809 -0.003974728 0.070212748 0.016150134 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1189.68934991296 -1189.68939656916 -0.000046656199 -1189.68939626169 0.000000307467 -1189.68939671499 -0.000000453297 -1189.68939675861 -0.000000043623 -1189.68939676906 -0.000000010445 -1189.68939676967 -0.000000000615 -1189.68939676972 -0.000000000045 -1189.68939676973 -0.000000000011 -1189.68939677 9 1.184043463834e+03 -7.353453798929e+03 2.694037389427e+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. (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 O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813300 -18.805917 -18.777581 -18.768378 -18.765023 -18.762144 -18.751304 -10.039009 -10.034075 -10.012440 -9.999778 -9.957136 -9.956697 -9.940725 -9.937074 -9.932229 -9.930808 -9.909291 -9.897780 -9.897531 -9.897354 -9.892936 -9.891513 -9.888076 -1.015745 -1.009719 -0.973632 -0.958734 -0.938032 -0.933171 -0.916462 -0.773856 -0.728975 -0.720262 -0.703517 -0.697939 -0.683075 -0.660255 -0.650646 -0.605829 -0.586691 -0.576783 -0.541354 -0.529757 -0.520546 -0.514788 -0.488303 -0.482289 -0.466036 -0.452269 -0.446757 -0.440533 -0.430927 -0.428241 -0.421229 -0.416814 -0.412098 -0.410292 -0.397608 -0.397109 -0.389942 -0.386803 -0.381162 -0.375233 -0.374172 -0.367702 -0.364039 -0.358282 -0.352544 -0.351139 -0.349574 -0.347275 -0.344012 -0.327322 -0.326781 -0.324722 -0.321033 -0.316473 -0.312791 -0.310699 -0.301135 -0.299057 -0.295763 -0.289919 -0.283535 -0.263954 -0.261770 -0.256179 -0.235957 -0.231949 -0.222126 -0.210462 -0.205042 -0.085978 -0.071978 -0.057260 -0.049912 0.043599 0.048126 0.051059 0.069671 0.079293 0.081441 0.083997 0.094637 0.099375 0.105656 0.107681 0.109795 0.112233 0.116732 0.120868 0.127288 0.135152 0.136930 0.141372 0.142849 0.150369 0.152856 0.156011 0.157366 0.161096 0.162129 0.163255 0.166496 0.171189 0.173933 0.176152 0.180772 0.184925 0.186144 0.188549 0.194498 0.196756 0.201104 0.204846 0.209300 0.214778 0.219599 0.225034 0.230211 0.235194 0.238686 0.248490 0.251729 0.257126 0.261271 0.262940 0.268765 0.270251 0.273068 0.274938 0.278415 0.292354 0.297747 0.299472 0.302775 0.305491 0.310532 0.313004 0.317823 0.328177 0.332134 0.340012 0.352016 0.357881 0.365175 0.370532 0.380718 0.389953 0.394786 0.402284 0.414341 0.418244 0.422716 0.431135 0.433091 0.445916 0.447609 0.449954 0.465454 0.473100 0.478545 0.484665 0.485646 0.496295 0.503951 0.512649 0.519714 0.530353 0.545990 0.557768 0.566130 0.571370 0.594125 0.600797 0.613484 0.639968 0.651158 0.661523 0.675537 0.688261 0.725100 0.746007 0.754479 0.768447 0.771963 0.781153 0.796361 0.802700 0.818480 0.825455 0.842731 0.851875 0.853488 0.863062 0.873892 0.878756 0.879926 0.899728 0.909060 0.913319 0.926511 0.945440 0.952305 0.960407 0.968102 0.977240 0.998697 1.006107 1.007138 1.015430 1.020066 1.042793 1.049106 1.054977 1.065318 1.071433 1.077629 1.082000 1.085738 1.093546 1.096853 1.105464 1.111220 1.118907 1.132248 1.147212 1.155229 1.167850 1.180878 1.195001 1.208125 1.216859 1.223613 1.247760 1.256183 1.267173 1.277431 1.316409 1.324126 1.362964 1.441553 1.483277 1.528594 1.649592 1.686427 1.703181 1.736470 1.768861 1.816317 1.841179 22.362315 22.419520 22.486683 22.493714 22.502716 22.510218 22.522144 22.574503 22.612339 22.613638 22.618306 22.621193 22.629925 22.670576 22.699998 22.704693 22.717287 41.490743 41.511219 41.525229 41.533145 41.554644 41.589650 41.595875 29.115055 29.115352 29.116681 29.116355 29.116180 29.116623 29.119160 15.956124 15.956254 15.956867 15.956516 15.959231 15.959576 15.954211 15.959996 15.958093 15.953920 15.954182 15.956524 15.957980 15.954202 15.957237 15.956780 15.956370 2.475168 2.490750 2.639065 2.645839 2.810114 2.816712 2.544644 1.462956 1.569144 1.419982 1.538402 1.514650 1.487006 1.482217 1.518107 1.601201 1.611993 1.579601 1.485322 1.400253 1.511837 1.611218 1.529825 1.762246 1.352496 1.295963 1.444829 1.362954 1.224942 1.471678 1.540313 1.482784 1.297951 1.731968 1.768274 1.373680 1.435144 1.376973 1.543340 1.375042 1.307075 1.487128 1.521636 1.335155 1.347725 1.411070 1.462047 1.360235 1.351903 1.482175 1.715580 1.441024 1.473652 1.402342 1.670508 1.692934 1.797198 1.568887 1.583853 1.615970 1.172526 2.036943 2.116824 2.342862 2.408061 2.391911 2.321996 2.225661 2.310795 2.059381 2.130517 2.253653 2.256809 1.495932 2.089084 2.143028 1.439756 1.186045 1.147648 1.199998 1.210389 1.280892 1.192121 1.339019 1.247162 1.221516 1.456436 1.209921 1.388529 1.219350 1.339093 1.220189 1.502458 1.322367 1.203820 1.173660 1.142166 1.469045 1.265583 1.254435 1.156605 1.270456 1.222010 1.431863 1.495061 1.365152 1.283166 1.318584 1.442579 1.710127 1.611452 1.670695 1.465117 1.597910 1.458600 1.720792 1.708697 1.340458 1.591240 1.385280 1.416681 1.686470 1.661443 1.498303 1.508502 1.669688 1.519134 1.420943 1.546270 1.504962 1.603214 1.976820 1.494270 1.753802 1.659814 1.824693 1.819028 1.640257 1.495816 1.751527 1.791990 1.760999 2.086905 2.083808 2.087706 2.193769 2.103823 2.260159 2.326217 2.399318 2.035939 2.220195 2.323509 2.154220 2.332464 2.210036 2.458382 2.899865 2.332029 2.448543 2.469085 2.106553 2.571178 2.327797 2.264847 2.291526 2.104212 2.187086 2.000841 2.240298 2.075668 2.156148 2.231011 2.215384 2.250144 2.406991 2.426797 2.462211 2.399969 2.570465 2.531543 2.584043 2.500061 2.469515 2.611041 2.600621 2.564065 2.817538 2.814351 2.886101 3.082303 2.832892 2.989337 2.824569 2.888656 2.819530 2.715740 2.851916 2.912943 2.991898 2.988655 2.872983 2.920087 2.949212 2.720094 2.760998 2.700674 2.812883 2.852958 2.779767 2.744801 2.605393 2.778173 2.620380 2.867845 2.618087 2.749843 2.653582 2.679991 2.683581 2.796347 2.779177 2.749169 2.712154 2.835517 2.861033 2.672236 2.856240 2.904539 2.747888 2.794913 2.906116 2.732574 2.753181 2.780408 2.909748 2.946394 2.989868 3.134938 3.269167 3.175987 4.611867 5.083212 5.114012 5.138729 5.186688 5.441439 5.440889 57.410909 57.408184 57.405142 57.406719 57.405547 57.407513 57.405205 57.409129 57.384907 57.381118 57.393176 57.387597 57.383958 57.383185 57.400238 57.385128 57.394772 105.851480 105.848879 105.844278 105.845236 105.842884 105.836869 105.838566 1.184043463834D+03 PT14152.600S 2018-03-15T22:01:19.000+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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 1.13236 0.85925 0.94908 0.89774 1.19588 1.12536 1.11675 0.37750 0.30058 0.29239 1.13233 0.85930 0.94580 0.89534 1.05104 1.23936 1.15309 0.20450 0.43769 0.34407 1.13244 0.85921 0.97232 0.84783 0.99233 1.12429 1.29307 0.35089 0.21093 0.39239 1.13245 0.85919 0.97536 0.83323 0.97925 1.29779 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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 O 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-0.000001532 0.000009433 -0.000011722 -0.000017695 -0.000029648 0.000009003 0.000005691 0.000014206 -0.000039644 0.000000026 0.000005867 0.000016540 -0.000001650 -0.000005632 -0.000007541 -0.000023027 -0.000007170 -0.000000306 0.000002237 -0.000011261 -0.000006254 -0.000019961 -0.000016392 0.000010699 0.000012996 -0.000008667 -0.000010905 0.000002695 -0.000009987 0.000005421 -0.000005973 -0.000017374 0.000023787 -0.000007741 0.000006988 0.000030372 0.000011982 0.000019889 -0.000005702 -0.000000919 -0.000004342 -0.000013899 -0.000020234 -0.000013626 0.000037620 -0.000022051 -0.000002241 -0.000005859 -0.000003649 -0.000016672 0.000009058 0.000005835 -0.000009491 -0.000017003 0.000016617 0.000007518 -0.000001332 -0.000004347 -0.000007440 0.000014154 0.000020215 0.000007232 0.000004498 0.000023501 0.000009083 -0.000008762 0.000010908 0.000009374 -0.000001830 0.000036450 0.000010505 -0.000003243 -0.000001060 -0.000008227 -0.000014914 0.000031254 0.000011356 -0.000018033 316.1776999999998 AuxInfo=1/0/N:23,24,19,20,21,22,12,13,9,18,14,15,8,10,11,16,17,7,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(11,12)(14,15)(16,17)(19,20)(21,22)(23,24)/CRV:11.3,12.3,16.3,17.3,19.1,20.1,21.1,22.1/rA:52OOO1O1O1O1OCCCCCCC3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s9;s12;s3s10;s4s11;s1s5s10;s2s6s11;s7s13;s14;s15;s1;s2;s21;s22;s8;s9;s9;s10;s11;s12;s12;s13;s13;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s7;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000271472 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C17H28O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 316.1776999999998 0 1 AuxInfo=1/0/N:23,24,19,20,21,22,12,13,9,18,14,15,8,10,11,16,17,7,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(11,12)(14,15)(16,17)(19,20)(21,22)(23,24)/CRV:11.3,12.3,16.3,17.3,19.1,20.1,21.1,22.1/rA:52OOO1O1O1O1OCCCCCCC3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s9;s12;s3s10;s4s11;s1s5s10;s2s6s11;s7s13;s14;s15;s1;s2;s21;s22;s8;s9;s9;s10;s11;s12;s12;s13;s13;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s7;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21710.inp" -scrdir="/scratch/" chk=000271472-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 000271472 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 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| 0.000465 0.000090 0.094572 0.023938 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.919224e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2285.6835378882 296 688 296 93 93 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 C17H28O7 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 0 316.1776999999998 AuxInfo=1/0/N:23,24,19,20,21,22,12,13,9,18,14,15,8,10,11,16,17,7,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(11,12)(14,15)(16,17)(19,20)(21,22)(23,24)/CRV:11.3,12.3,16.3,17.3,19.1,20.1,21.1,22.1/rA:52OOO1O1O1O1OCCCCCCC3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s9;s12;s3s10;s4s11;s1s5s10;s2s6s11;s7s13;s14;s15;s1;s2;s21;s22;s8;s9;s9;s10;s11;s12;s12;s13;s13;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s7;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2087487 0.1580580 0.1463275 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= 17422 LenP2D= 52761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.50D-03 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= 282 282 282 283 283 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1189.05313982205 -1189.24146134676 -0.188321524710 -1189.38889947703 -0.147438130269 -1188.40105958955 0.987839887481 -1189.61589822185 -1.214838632307 -1189.68491825131 -0.069020029462 -1189.68899163264 -0.004073381322 -1189.68925419336 -0.000262560721 -1189.68927539146 -0.000021198101 -1189.68928276713 -0.000007375675 -1189.68933798687 -0.000055219738 -1189.68934011502 -0.000002128149 -1189.68933834589 0.000001769133 -1189.68934050560 -0.000002159709 -1189.68934055787 -0.000000052278 -1189.68934055987 -0.000000001995 -1189.68934056016 -0.000000000296 -1189.68934056017 -0.000000000008 -1189.68934056028 -0.000000000112 -1189.68934056 19 1.184043777659e+03 -7.353454159677e+03 2.694037503570e+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= 750000000 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= 1.89D-14 1.00D-09 XBig12= 2.16D+02 4.45D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 1.70D+02 2.72D+00. 156 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 2.23D-01 3.03D-02. 156 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 1.20D-04 5.02D-04. 84 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 8.19D-09 9.51D-06. 4 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 1.13D-12 8.90D-08. 2 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 7.39D-16 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 714 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.974 6.083 200.364 -7.500 -3.938 207.081 335.887 8.420 325.524 -34.892 -15.354 346.119 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9062.400S 2018-03-15T22:39:18.000+01:00 -18.81331 -18.80592 -18.77758 -18.76837 -18.76501 -18.76216 -18.75130 -10.03900 -10.03407 -10.01244 -9.99979 -9.95714 -9.95670 -9.94072 -9.93707 -9.93221 -9.93081 -9.90930 -9.89779 -9.89752 -9.89735 -9.89293 -9.89152 -9.88806 -1.01575 -1.00972 -0.97363 -0.95874 -0.93803 -0.93317 -0.91646 -0.77385 -0.72898 -0.72026 -0.70352 -0.69794 -0.68307 -0.66026 -0.65064 -0.60583 -0.58669 -0.57678 -0.54135 -0.52975 -0.52054 -0.51479 -0.48830 -0.48229 -0.46603 -0.45227 -0.44676 -0.44053 -0.43093 -0.42824 -0.42123 -0.41681 -0.41210 -0.41029 -0.39760 -0.39711 -0.38994 -0.38680 -0.38116 -0.37523 -0.37417 -0.36770 -0.36404 -0.35828 -0.35255 -0.35114 -0.34957 -0.34728 -0.34401 -0.32732 -0.32678 -0.32472 -0.32103 -0.31647 -0.31279 -0.31070 -0.30113 -0.29906 -0.29576 -0.28992 -0.28353 -0.26395 -0.26177 -0.25618 -0.23596 -0.23195 -0.22213 -0.21046 -0.20504 -0.08598 -0.07198 -0.05726 -0.04990 0.04360 0.04812 0.05105 0.06968 0.07929 0.08145 0.08399 0.09464 0.09937 0.10566 0.10769 0.10980 0.11223 0.11673 0.12087 0.12730 0.13515 0.13693 0.14138 0.14285 0.15037 0.15287 0.15602 0.15737 0.16111 0.16213 0.16324 0.16649 0.17119 0.17392 0.17616 0.18077 0.18493 0.18614 0.18856 0.19450 0.19676 0.20110 0.20485 0.20930 0.21478 0.21958 0.22504 0.23021 0.23517 0.23869 0.24850 0.25175 0.25713 0.26128 0.26294 0.26877 0.27026 0.27308 0.27494 0.27842 0.29236 0.29775 0.29948 0.30278 0.30549 0.31053 0.31301 0.31783 0.32820 0.33214 0.34001 0.35203 0.35791 0.36518 0.37055 0.38072 0.38998 0.39479 0.40229 0.41436 0.41825 0.42271 0.43112 0.43309 0.44594 0.44762 0.44995 0.46546 0.47310 0.47857 0.48467 0.48566 0.49632 0.50397 0.51266 0.51972 0.53035 0.54604 0.55780 0.56617 0.57139 0.59416 0.60080 0.61353 0.63997 0.65116 0.66152 0.67555 0.68827 0.72512 0.74600 0.75448 0.76845 0.77197 0.78116 0.79635 0.80271 0.81849 0.82545 0.84274 0.85187 0.85349 0.86306 0.87388 0.87877 0.87993 0.89972 0.90908 0.91332 0.92649 0.94545 0.95231 0.96041 0.96808 0.97724 0.99870 1.00612 1.00715 1.01543 1.02007 1.04279 1.04911 1.05498 1.06531 1.07143 1.07763 1.08200 1.08574 1.09355 1.09685 1.10547 1.11120 1.11889 1.13225 1.14721 1.15523 1.16787 1.18089 1.19501 1.20813 1.21687 1.22362 1.24776 1.25619 1.26716 1.27743 1.31643 1.32413 1.36296 1.44155 1.48330 1.52861 1.64959 1.68644 1.70321 1.73648 1.76886 1.81636 1.84119 22.36232 22.41952 22.48669 22.49371 22.50271 22.51022 22.52214 22.57451 22.61234 22.61363 22.61831 22.62119 22.62993 22.67058 22.70000 22.70471 22.71730 41.49074 41.51122 41.52523 41.53314 41.55464 41.58965 41.59588 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 O O O O O O 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 -0.258814 -0.269461 -0.212821 -0.201805 -0.252802 -0.256553 -0.438553 -0.067703 -0.442481 -0.335994 -0.348136 -0.376661 -0.398324 0.201856 0.209057 0.257291 0.287652 -0.332628 -0.781818 -0.801163 -0.232388 -0.262545 -0.677236 -0.660315 0.233893 0.260430 0.234408 0.270515 0.283818 0.184517 0.192584 0.220470 0.193303 0.183866 0.213303 0.237345 0.252329 0.276171 0.276037 0.248483 0.250722 0.225177 0.256072 0.230269 0.224398 0.330458 0.225555 0.235889 0.213654 0.250896 0.234826 0.212957 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 O O O O O O C C C C C C C C C C C C C C C C C -0.258814 -0.269461 -0.212821 -0.201805 -0.252802 -0.256553 -0.108095 0.166190 0.052357 -0.065479 -0.064318 0.000440 0.015449 0.201856 0.209057 0.257291 0.287652 0.064542 -0.015972 -0.025920 0.248861 0.192122 -0.002137 0.038364 0.00000 -6.79129617e-01 8.66303055e-01 -2.05828347e-01 2.05973526e+02 6.08344907e+00 2.00363732e+02 -7.50012696e+00 -3.93761074e+00 2.07081052e+02 -9.1460 -7.6868 -0.0009 -0.0007 -0.0004 4.6022 19.8930 23.1397 33.7950 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 19.7895 23.0194 33.7869 35.5569 44.3942 47.2922 53.9571 55.3579 60.4150 75.3394 80.2975 88.0753 95.5128 107.5754 120.9450 124.5953 130.8840 137.8274 147.7044 156.9498 162.4801 186.3364 189.9732 198.6687 217.1147 225.4923 240.0412 255.5930 280.1845 311.0066 312.2431 328.1815 339.1424 342.8401 387.8051 391.9691 425.2723 451.4086 476.7789 479.1065 512.2856 556.8911 587.2039 596.9153 629.0689 682.4728 714.2862 731.0788 749.3535 777.0524 802.0586 803.3227 805.5948 813.8392 826.0981 848.5749 897.8394 903.0843 913.0332 949.0945 964.1683 970.0050 975.2329 1009.3219 1012.8852 1020.4572 1023.9221 1034.2615 1042.4070 1061.1509 1069.3188 1077.1882 1096.2967 1100.4151 1112.6383 1123.1249 1136.7023 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