Gaussian 09 GINC-KIMIK2035 CBGUSER 000192236 EM64L-G09RevD.01 19-Oct-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 358.14989999999983 0 1 AuxInfo=1/0/N:26,23,16,21,25,22,15,19,13,17,14,24,20,18,12,11,9,2,5,3,10,7,8,4,6,1/CRV:6.3,12.3,13.3,17.1,21.1,23.1/rA:49OOOOOOOO1O1O1ONCCCCCCCC3CC3CC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s1s13;s2s13;s15;s3s14;s1s4s16;s5s17;s7s8s18;s6s19;s9s12;s22;s6s10;s11s24;s25;s13;s14;s15;s16;s16;s17;s19;s12;s2;s21;s21;s3;s4;s5;s23;s23;s23;s7;s25;s26;s26;s26;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1550.inp" -scrdir="/scratch/" chk=000192236.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 000192236 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 16 16 16 16 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 19 19 21 21 22 23 23 23 24 25 25 26 26 26 14 18 15 35 17 38 18 39 19 40 21 24 20 44 20 22 24 25 49 13 22 34 14 15 27 17 28 16 29 18 30 31 19 32 20 21 33 36 37 23 41 42 43 25 26 45 46 47 48 1.4578 1.4189 1.4341 0.9785 1.4276 1.0011 1.4102 0.9952 1.4325 0.9984 1.4523 1.3805 1.3679 0.999 1.2004 1.2253 1.2031 1.4205 0.9878 1.483 1.4005 1.0199 1.5517 1.5526 1.1291 1.5453 1.1132 1.5334 1.1159 1.522 1.1149 1.1105 1.5522 1.1202 1.5561 1.5397 1.1186 1.1053 1.1047 1.4982 1.0989 1.1043 1.1 1.5391 1.518 1.1176 1.1042 1.0982 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 17 18 19 21 20 25 13 13 22 12 12 12 14 14 15 1 1 1 13 13 17 2 2 2 13 13 16 15 15 15 18 18 30 3 3 3 14 14 19 1 1 1 4 4 16 5 5 5 17 17 21 7 7 8 6 6 6 19 19 36 9 9 12 22 22 22 41 41 42 6 6 10 11 11 11 24 24 26 25 25 25 46 46 47 1 2 3 4 5 6 7 11 12 12 12 13 13 13 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 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 18 35 38 39 40 24 44 49 22 34 34 14 15 27 15 27 27 13 17 28 17 28 28 13 16 29 16 29 29 18 30 31 30 31 31 14 19 32 19 32 32 4 16 20 16 20 20 17 21 33 21 33 33 8 18 18 19 36 37 36 37 37 12 23 23 41 42 43 42 43 43 10 25 25 24 26 45 26 45 45 46 47 48 47 48 48 116.409 111.3449 109.9112 111.0706 109.6304 117.9846 113.1977 111.0994 121.2197 115.6104 119.6952 109.9782 109.4956 109.8922 109.3184 108.9238 109.2141 108.7985 104.1198 107.2681 113.1633 112.2411 110.7419 104.1171 110.9717 108.0195 111.0053 111.9674 110.5562 110.0201 110.4627 110.9378 109.7967 109.866 105.6734 111.1228 103.7671 108.9262 113.5671 108.3376 111.0142 109.3694 114.098 102.0694 107.7652 109.9691 113.4548 111.9102 102.5999 109.6458 112.2407 108.5873 111.783 122.5468 107.9321 129.5082 109.3051 102.781 110.0179 112.2735 111.6713 110.4263 121.0069 123.3949 115.5059 112.957 110.1086 112.1618 106.8509 107.8273 106.5977 122.775 108.1377 129.0873 108.0669 112.4063 102.8798 109.1865 111.1567 112.9468 112.188 112.9655 110.5554 106.7112 106.9781 107.1056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 14 14 14 35 35 35 38 38 38 39 39 39 40 40 40 24 24 24 21 21 44 44 49 49 49 22 22 22 34 34 34 13 13 34 34 12 12 12 15 15 15 27 27 27 12 12 12 14 14 14 27 27 27 1 1 1 13 13 13 28 28 28 2 2 2 13 13 13 29 29 29 15 15 15 30 30 30 31 31 31 3 3 3 14 14 14 32 32 32 1 1 4 4 16 16 5 5 5 17 17 17 33 33 33 9 9 9 12 12 12 6 6 6 10 10 10 11 11 11 24 24 24 45 45 45 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 7 7 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 14 14 14 18 18 18 15 15 15 17 17 17 18 18 18 19 19 19 21 21 21 24 24 20 20 25 25 25 13 13 13 13 13 13 22 22 22 22 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 13 17 28 4 16 20 13 16 29 14 19 32 1 16 20 17 21 33 19 36 37 10 25 8 18 24 26 45 14 15 27 14 15 27 9 23 9 23 1 17 28 1 17 28 1 17 28 2 16 29 2 16 29 2 16 29 3 19 32 3 19 32 3 19 32 18 30 31 18 30 31 18 30 31 1 4 20 1 4 20 1 4 20 5 21 33 5 21 33 5 21 33 7 8 7 8 7 8 6 36 37 6 36 37 6 36 37 41 42 43 41 42 43 11 26 45 11 26 45 46 47 48 46 47 48 46 47 48 -56.4867 -177.4233 65.1492 -66.7339 54.0329 176.8201 166.7706 47.2828 -74.0572 82.2652 -155.3261 -37.011 -46.1679 -170.7163 65.1511 71.4626 -168.0109 -49.0935 -80.9485 159.627 42.0122 -7.1184 172.9112 1.6425 -179.5486 61.0456 -59.5126 178.6928 93.7077 -146.1524 -26.1941 -107.3992 12.7406 132.6989 -14.227 169.1511 -172.2753 11.1027 176.6125 -68.1781 58.0593 56.3654 171.5748 -62.1878 -62.8994 52.3101 178.5475 63.2805 -177.2545 -53.1679 -176.1772 -56.7121 67.3744 -57.0922 62.3729 -173.5406 64.2454 -52.2963 -176.127 -53.7265 -170.2683 65.9011 179.2422 62.7005 -61.1302 167.3287 45.9492 -70.8912 52.0528 -69.3267 173.8329 -72.8332 165.7874 48.947 -49.7204 71.9357 -166.064 72.0562 -166.2877 -44.2873 -172.1361 -50.48 71.5203 -124.2948 120.9657 -3.1247 -3.5198 -118.2593 117.6503 118.8423 4.1028 -119.9876 58.7368 -122.5645 -57.2741 121.4245 -178.0397 0.6589 -158.1996 -44.8224 79.8292 -37.9015 75.4757 -159.8726 84.3927 -162.2301 -37.5784 -121.8044 -2.4417 116.0861 54.7276 174.0903 -67.3819 140.405 -97.0452 28.2162 -39.5629 82.9869 -151.7517 -168.0881 71.2408 -48.7646 72.0012 -48.6699 -168.6753 -52.2145 -172.8856 67.109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 273 294 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 49 49 49 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= 20503 NPrTT= 104811 LenC2= 17411 LenP2D= 53355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 8.03D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 273 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00110 0.00190 0.00286 0.00448 0.00475 0.00535 0.00551 0.00690 0.00841 0.01031 0.01065 0.01219 0.01249 0.01293 0.01319 0.01724 0.02064 0.02121 0.02563 0.02886 0.02971 0.03363 0.03799 0.03963 0.04176 0.04264 0.04440 0.04521 0.04649 0.04824 0.04868 0.04916 0.04996 0.05155 0.05268 0.05501 0.05553 0.05651 0.05726 0.05914 0.05949 0.06038 0.06447 0.06648 0.07049 0.07273 0.07593 0.07700 0.07772 0.08065 0.08139 0.08688 0.08959 0.11048 0.11800 0.12367 0.14131 0.14532 0.15043 0.15503 0.15693 0.15916 0.15947 0.15971 0.16034 0.16061 0.16071 0.16122 0.16210 0.16358 0.16749 0.16915 0.17312 0.17515 0.17977 0.18838 0.19017 0.19914 0.20477 0.21197 0.22005 0.23876 0.24599 0.24826 0.24918 0.25096 0.25436 0.25679 0.26228 0.26530 0.26912 0.27989 0.28216 0.28480 0.28644 0.29448 0.29986 0.30694 0.31454 0.31597 0.31723 0.31854 0.31981 0.32143 0.32238 0.32518 0.32715 0.33076 0.33105 0.33145 0.33178 0.33436 0.33753 0.33814 0.33831 0.33889 0.34760 0.35931 0.37788 0.39925 0.40246 0.41077 0.41929 0.42793 0.43397 0.44179 0.44477 0.47082 0.47842 0.48252 0.48500 0.49163 0.50002 0.51095 0.51334 0.51807 0.83342 0.90012 1.00482 1.03787 RFO step: Lambda=-3.20654586D-07. 1 2 3 0.00142849 0.00000117 0.00000000 0.00000087 0.00000008 0.00000008 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 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 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 2.82742 2.76927 2.77984 1.87216 2.75017 1.91098 2.75094 1.87810 2.78127 1.87993 2.81414 2.61544 2.64697 1.87901 2.34575 2.41439 2.37204 2.76457 1.88288 2.79292 2.60405 1.93174 2.94454 2.91383 2.08954 2.92818 2.09419 2.90820 2.10242 2.89274 2.08430 2.08797 2.94223 2.10195 2.91513 2.90710 2.09050 2.08132 2.08347 2.87375 2.08453 2.08412 2.08581 2.89658 2.92014 2.08763 2.08531 2.08497 2.08447 2.00032 1.90683 1.86588 1.89536 1.84489 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-0.17230 2.96850 -3.01998 0.12082 3.04757 -1.15673 0.97945 0.93844 3.01733 -1.12967 -1.14043 0.93845 3.07464 1.02571 -3.13390 -1.04564 -3.11295 -0.98937 1.09889 -1.03922 1.08436 -3.11056 1.29931 -0.78721 -2.87858 -0.81075 -2.89727 1.29455 -2.95088 1.24578 -0.84558 3.06815 0.97521 -1.11908 1.00496 -1.08799 3.10092 -1.09094 3.09930 1.00502 -0.98881 1.14879 -3.00315 1.11602 -3.02956 -0.89833 -3.10103 -0.96343 1.16781 -2.59708 1.64882 -0.46640 -0.44438 -2.48166 1.68630 1.60695 -0.43033 -2.54556 1.24811 -1.91385 -0.83936 2.28187 -2.93803 0.18319 -2.89535 -0.87745 1.25336 -0.74930 1.26859 -2.88378 1.31989 -2.94540 -0.81459 -3.07971 -0.95047 1.08635 0.06266 2.19190 -2.05447 2.83172 -1.30248 0.80961 -0.29695 1.85203 -2.31906 -3.02611 1.14814 -0.93115 1.13246 -0.97647 -3.05577 -0.96831 -3.07724 1.12665 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000023 0.006641 0.001429 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.390759e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 19 19 21 21 22 23 23 23 24 25 25 26 26 26 14 18 15 35 17 38 18 39 19 40 21 24 20 44 20 22 24 25 49 13 22 34 14 15 27 17 28 16 29 18 30 31 19 32 20 21 33 36 37 23 41 42 43 25 26 45 46 47 48 1.4962 1.4654 1.471 0.9907 1.4553 1.0112 1.4557 0.9938 1.4718 0.9948 1.4892 1.384 1.4007 0.9943 1.2413 1.2776 1.2552 1.4629 0.9964 1.4779 1.378 1.0222 1.5582 1.5419 1.1057 1.5495 1.1082 1.539 1.1126 1.5308 1.103 1.1049 1.557 1.1123 1.5426 1.5384 1.1062 1.1014 1.1025 1.5207 1.1031 1.1029 1.1038 1.5328 1.5453 1.1047 1.1035 1.1033 1.1031 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 14 15 17 18 19 21 20 25 13 13 22 12 12 12 14 14 15 1 1 1 13 13 17 2 2 2 13 13 16 15 15 15 18 18 30 3 3 3 14 14 19 1 1 1 4 4 16 5 5 5 17 17 21 7 7 8 6 6 6 19 19 36 9 9 12 22 22 22 41 41 42 6 6 10 11 11 11 24 24 26 25 25 25 46 46 47 1 2 3 4 5 6 7 11 12 12 12 13 13 13 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 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 18 35 38 39 40 24 44 49 22 34 34 14 15 27 15 27 27 13 17 28 17 28 28 13 16 29 16 29 29 18 30 31 30 31 31 14 19 32 19 32 32 4 16 20 16 20 20 17 21 33 21 33 33 8 18 18 19 36 37 36 37 37 12 23 23 41 42 43 42 43 43 10 25 25 24 26 45 26 45 45 46 47 48 47 48 48 114.6101 109.2536 106.9068 108.596 105.7045 116.5507 110.9353 107.3609 124.2167 116.3484 117.3917 112.0134 108.5913 108.7363 109.9401 108.516 108.9931 109.901 106.8015 107.8429 112.89 109.8273 109.418 106.1373 111.9271 110.0485 110.7343 109.3415 108.6179 109.3335 110.2155 110.5797 109.1041 109.0409 108.5372 112.4417 105.7517 110.49 112.8736 105.6941 109.6416 111.8424 111.1635 103.0394 107.1546 110.4764 113.2445 113.6986 102.9259 110.8814 112.8222 106.022 110.5989 123.9853 108.9516 127.0522 112.4271 104.2782 109.4127 109.8271 110.1328 110.6336 122.6395 120.9308 116.4296 113.5406 109.2588 108.7426 109.0708 108.8119 107.2247 124.2892 112.2893 123.4169 108.8446 111.2684 106.7527 111.5036 108.6113 109.7107 111.4528 110.7274 108.1605 108.4674 109.1842 108.8031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 18 18 18 14 14 14 35 35 35 38 38 38 39 39 39 40 40 40 24 24 24 21 21 44 44 49 49 49 22 22 22 34 34 34 13 13 34 34 12 12 12 15 15 15 27 27 27 12 12 12 14 14 14 27 27 27 1 1 1 13 13 13 28 28 28 2 2 2 13 13 13 29 29 29 15 15 15 30 30 30 31 31 31 3 3 3 14 14 14 32 32 32 1 1 4 4 16 16 5 5 5 17 17 17 33 33 33 9 9 9 12 12 12 6 6 6 10 10 10 11 11 11 24 24 24 45 45 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 7 7 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 25 25 14 14 14 18 18 18 15 15 15 17 17 17 18 18 18 19 19 19 21 21 21 24 24 20 20 25 25 25 13 13 13 13 13 13 22 22 22 22 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 25 25 25 25 25 25 26 26 26 26 26 26 26 26 13 17 28 4 16 20 13 16 29 14 19 32 1 16 20 17 21 33 19 36 37 10 25 8 18 24 26 45 14 15 27 14 15 27 9 23 9 23 1 17 28 1 17 28 1 17 28 2 16 29 2 16 29 2 16 29 3 19 32 3 19 32 3 19 32 18 30 31 18 30 31 18 30 31 1 4 20 1 4 20 1 4 20 5 21 33 5 21 33 5 21 33 7 8 7 8 7 8 6 36 37 6 36 37 6 36 37 41 42 43 41 42 43 11 26 45 11 26 45 46 47 48 46 47 48 46 47 -55.2386 -178.019 64.4632 -62.5781 57.1524 178.7573 175.1388 54.2235 -66.6572 81.6997 -154.6959 -36.1253 -66.097 171.8441 48.0539 69.814 -167.8187 -49.5309 -80.4862 160.5887 42.2146 -2.1403 178.6196 2.6597 -178.4698 24.3796 -98.883 141.4385 92.9366 -145.4557 -26.9869 -103.7931 17.8147 136.2834 -9.9458 170.0916 -173.0564 6.981 174.594 -66.2927 56.1088 53.7641 172.8774 -64.7211 -65.3538 53.7595 176.161 58.7426 -179.576 -59.9287 -178.3891 -56.7076 62.9396 -59.5638 62.1176 -178.2351 74.4743 -45.0651 -164.8991 -46.4197 -165.9591 74.2069 -169.0502 71.4104 -48.4236 175.789 55.8677 -64.1419 57.5761 -62.3452 177.6451 -62.5045 177.5742 57.5645 -56.6333 65.8492 -172.0753 63.9685 -173.549 -51.4734 -177.642 -55.1595 66.9161 -148.8581 94.414 -26.7824 -25.5264 -142.2543 96.5492 92.0088 -24.7191 -145.9156 71.4519 -109.7216 -48.1611 130.6654 -168.3629 10.4636 -165.8546 -50.2325 71.851 -42.8996 72.7225 -165.194 75.6596 -168.7183 -46.6348 -176.4444 -54.4568 62.2733 3.5188 125.5065 -117.7634 162.3402 -74.538 46.4716 -16.9077 106.2141 -132.7762 -173.372 65.7909 -53.3406 64.8994 -55.9378 -175.0693 -55.4666 -176.3038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 358.14989999999983 AuxInfo=1/0/N:26,23,16,21,25,22,15,19,13,17,14,24,20,18,12,11,9,2,5,3,10,7,8,4,6,1/CRV:6.3,12.3,13.3,17.1,21.1,23.1/rA:49OOOOOOOO1O1O1ONCCCCCCCC3CC3CC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s1s13;s2s13;s15;s3s14;s1s4s16;s5s17;s7s8s18;s6s19;s9s12;s22;s6s10;s11s24;s25;s13;s14;s15;s16;s16;s17;s19;s12;s2;s21;s21;s3;s4;s5;s23;s23;s23;s7;s25;s26;s26;s26;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.138485 0.000000 2.823192 5.073636 0.000000 2.308514 4.318249 5.050382 0.000000 2.498048 6.337362 3.413673 3.629349 0.000000 4.935819 7.410720 3.437259 6.514636 3.582016 0.000000 2.629757 6.084673 4.968710 2.762554 3.374505 6.761538 0.000000 3.318479 5.263230 5.471421 3.426758 5.153273 8.091990 2.253705 0.000000 4.541906 4.379664 2.760098 6.207427 5.455701 4.281165 7.115835 7.226752 0.000000 5.892759 8.781843 3.917850 7.810570 4.489165 2.269651 7.264236 8.569596 5.411361 0.000000 7.870289 9.731568 5.458374 9.758296 6.833294 3.475710 9.731498 10.784313 5.568496 2.872118 0.000000 3.752145 2.808414 3.611612 4.630027 5.029647 4.969720 6.319536 6.412976 2.287040 6.634872 7.234373 0.000000 2.447607 2.356555 2.947927 3.554787 4.250513 5.088952 4.970361 4.944219 2.823300 6.471198 7.601925 1.482973 0.000000 1.457835 3.738725 2.452800 2.920400 2.707269 4.099328 4.016401 4.665712 3.438102 5.487139 7.048627 2.485804 1.551656 0.000000 2.870152 1.434129 4.325465 2.969203 5.002610 6.471558 4.861299 4.447705 4.246729 7.890177 9.139427 2.479209 1.552571 2.532198 0.000000 2.468432 2.445840 4.557429 2.369624 4.860036 7.031391 3.734705 2.963156 5.244316 8.160111 9.793277 3.840086 2.543323 2.955239 1.533387 0.000000 2.369064 4.932218 1.427634 4.268213 2.473962 2.762821 4.678438 5.564155 2.993299 3.975572 5.574139 3.097977 2.584963 1.545324 3.927995 4.331352 0.000000 1.418867 3.764072 4.128290 1.410247 3.560840 6.270950 2.367180 2.497855 5.486091 7.303868 9.259963 4.260467 2.900653 2.445093 2.503149 1.522009 3.707633 0.000000 2.814400 6.266547 2.345637 4.547501 1.432460 2.440983 4.340041 5.761847 4.435764 3.270560 5.504970 4.565019 3.970840 2.591380 5.103091 5.201475 1.552160 4.168527 0.000000 2.314731 4.975030 4.772946 2.430876 4.026742 7.086938 1.367947 1.200426 6.596741 7.721014 9.959193 5.686386 4.250934 3.703093 3.900663 2.573587 4.631828 1.556106 4.745378 0.000000 4.205814 7.328087 3.480124 5.607204 2.320521 1.452323 5.637612 7.230127 4.982467 2.730408 4.742959 5.207157 4.996716 3.677852 6.186585 6.498596 2.566893 5.487966 1.539687 6.161256 0.000000 4.635898 3.793766 3.549297 5.889521 5.649866 4.709491 7.263804 7.360815 1.225274 6.218425 6.341010 1.400474 2.512668 3.359919 3.731565 4.992037 3.354394 5.376748 4.848234 6.681596 5.316617 0.000000 6.034593 4.645401 4.961514 7.043726 6.877398 5.484633 8.654555 8.757621 2.401373 7.121542 6.704414 2.452109 3.837338 4.687683 4.807554 6.213561 4.675489 6.692692 6.079001 8.071679 6.279115 1.498183 0.000000 5.679619 8.156300 3.628264 7.520605 4.443268 1.380491 7.408001 8.632437 4.581491 1.203078 2.396422 5.792934 5.856785 4.992099 7.325342 7.806275 3.486644 7.081193 3.138118 7.732018 2.428282 5.290664 6.065032 0.000000 6.576259 8.341647 4.221582 8.431633 5.717440 2.365881 8.589866 9.582156 4.262312 2.480146 1.420547 5.828926 6.199165 5.674673 7.732325 8.428207 4.238373 7.942085 4.364518 8.734984 3.736865 4.996205 5.474255 1.539089 0.000000 6.270781 7.568126 3.613167 8.280649 5.988730 3.213618 8.434060 9.080722 3.303884 3.228132 2.442543 5.276008 5.607054 5.398301 7.156996 7.858112 4.044815 7.587471 4.574522 8.368259 4.444158 4.266816 4.842071 2.491705 1.517959 0.000000 2.720876 2.575034 2.543907 4.252788 4.661396 5.321734 5.141541 4.833753 2.539997 6.361333 7.462579 2.147943 1.129140 2.195223 2.199841 2.808961 2.771822 3.271411 4.178536 4.332654 5.334769 2.646433 4.070213 5.841960 6.113279 5.291724 0.000000 2.080357 4.128315 3.413493 2.626486 2.646179 4.190470 4.234438 5.156630 4.122240 5.867939 7.395684 2.762871 2.225836 1.113173 2.825393 3.356352 2.201281 2.731801 2.881602 4.086364 3.634753 3.793245 4.899928 5.304497 6.029044 5.981788 3.142395 0.000000 3.348158 2.071736 5.024449 2.776974 5.127058 6.648471 5.169930 5.024641 4.822795 8.289765 9.504352 2.714146 2.225294 2.866371 1.115910 2.190472 4.338147 2.870355 5.398680 4.358295 6.303179 4.098505 4.959176 7.658195 8.085938 7.675159 3.143863 2.709279 0.000000 2.843552 2.622093 4.459948 3.327100 5.338118 7.349708 3.994290 2.731857 5.222325 8.231676 9.844949 4.226468 2.876033 3.452770 2.188488 1.114862 4.587640 2.169978 5.501309 2.709149 6.901743 5.163914 6.448978 7.952121 8.521446 7.790260 2.684108 4.113586 3.107689 0.000000 3.404759 2.816099 5.663004 2.556694 5.660029 8.025491 4.108306 3.096115 6.249448 9.209424 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4.350847 5.171902 4.204005 6.087810 7.948203 2.749828 2.197142 1.108196 2.819312 3.378666 2.184239 2.767526 2.925844 4.117013 3.980184 3.774065 4.891195 5.706730 6.687645 6.395809 3.096706 0.000000 3.272139 2.126923 4.973439 2.557778 5.144863 7.055909 5.012687 4.929545 4.860960 8.298747 9.920331 2.694925 2.179829 2.794801 1.112553 2.167806 4.267834 2.748870 5.329295 4.223798 6.518525 4.063384 4.940904 7.913835 8.678938 8.013837 3.089236 2.618443 0.000000 2.750280 2.728807 4.431564 3.360011 5.486996 7.271181 4.076927 2.720566 5.198748 7.653415 9.309498 4.150582 2.801135 3.352889 2.181282 1.102965 4.489759 2.159852 5.342453 2.740031 6.823875 5.098727 6.408471 7.626529 8.392054 7.640740 2.593801 4.042655 3.088739 0.000000 3.415936 2.799056 5.743964 2.598259 5.931247 8.285139 4.038194 3.039149 6.285640 8.921337 10.745042 4.632758 3.499604 3.956285 2.187375 1.104906 5.402449 2.160478 6.178275 2.861688 7.635522 5.850167 6.956881 8.852639 9.720950 9.048526 3.800019 4.193624 2.494321 1.792270 0.000000 3.372172 5.244485 2.118602 4.948160 3.061879 2.665559 5.956516 6.616670 2.815802 4.422242 5.803815 2.868259 2.899115 2.137916 4.300695 5.024363 1.112304 4.599266 2.196725 5.725398 2.607265 2.936453 4.056537 3.700370 4.446246 4.170379 3.244635 2.382610 4.477524 5.269720 6.038541 0.000000 2.893527 6.587979 2.351399 5.049342 2.133210 2.913694 4.491802 5.362739 4.915822 2.833865 5.265557 5.186488 4.338234 3.096659 5.423545 5.262626 2.144453 4.305847 1.106244 4.607487 2.188112 5.456554 6.827376 3.105633 4.456296 4.684221 4.264437 3.681820 5.823527 5.220164 6.267206 3.012225 0.000000 4.382517 2.671123 4.503638 4.626810 5.655319 6.244311 6.840119 6.799285 3.218435 7.880188 8.928646 1.022230 2.137839 3.144139 2.509570 4.022595 3.955443 4.589618 5.369205 6.102674 6.166227 2.059126 2.569260 7.168460 7.578841 6.741821 2.924335 3.074902 2.406019 4.527136 4.636868 3.633218 6.020357 0.000000 4.779274 0.990705 6.005076 4.404799 7.177986 8.640456 6.351774 5.318230 5.411269 9.628085 10.923419 3.713968 3.284156 4.541671 2.026462 2.641954 5.842642 4.074712 7.083683 5.168093 8.355615 4.730804 5.460464 9.265099 9.793998 8.820899 3.524806 4.798809 2.437412 2.936089 2.534168 6.138283 7.327576 3.452212 0.000000 4.663246 7.621944 3.931694 5.998810 2.500526 2.059061 6.376036 7.750235 5.285202 3.793010 5.633210 5.368871 5.265933 3.990797 6.451438 6.867727 2.929026 5.932345 2.174630 6.709856 1.101386 5.472476 6.345512 3.290384 4.467931 5.064886 5.661640 3.825147 6.410726 7.204641 7.805717 2.622069 3.089560 5.958734 8.426560 0.000000 4.914205 8.452894 4.072604 6.593623 2.693254 2.127118 6.200592 7.573490 6.085795 2.520466 4.872194 6.487229 6.066745 4.714191 7.248895 7.339619 3.516058 6.268130 2.179388 6.663888 1.102526 6.559560 7.627339 2.613262 4.084398 4.988745 6.213041 4.842930 7.393095 7.484278 8.305875 3.690043 2.448328 7.218800 9.239826 1.812301 0.000000 3.670685 4.799982 1.011247 5.728911 4.472128 3.470006 6.386822 6.302072 1.712835 4.342825 5.194153 3.021008 2.780202 2.840273 4.267696 4.837813 1.999144 4.850334 3.243613 5.780101 3.932357 2.644292 4.030206 3.747670 4.059350 3.158292 2.284415 3.725807 4.938258 4.614693 5.923752 2.228794 3.339212 4.041090 5.748084 4.434586 4.820543 0.000000 2.659283 5.237849 5.563522 0.993849 3.541131 6.939223 2.277816 3.725302 6.894553 7.684285 10.024542 5.282748 4.259276 3.370033 3.839062 3.271283 4.556341 2.007393 4.544386 2.550034 5.791767 6.505081 7.643196 7.729307 8.969725 8.840211 4.956734 2.967166 3.475343 4.117166 3.481768 5.149132 4.889039 5.373608 5.396651 5.750537 6.229275 6.128767 0.000000 2.045640 6.101275 3.756334 3.220643 0.994815 4.457859 2.911136 4.505433 5.806898 4.972533 7.450031 5.082947 4.115423 2.609276 4.681507 4.370821 2.758503 3.013341 1.987066 3.395482 3.212551 5.858833 7.151553 5.123005 6.494706 6.655952 4.519813 2.616405 4.719145 4.756392 5.152578 3.509521 2.293541 5.611105 6.647632 3.464921 3.512104 4.588933 2.792441 0.000000 6.347319 4.476085 5.559522 6.808375 7.146851 6.683760 8.955674 8.940062 3.360070 8.573892 9.008110 2.585165 4.055027 4.949051 4.689567 6.200145 5.207749 6.768975 6.627996 8.262353 7.006176 2.206663 1.103083 7.609685 7.627933 6.684543 4.521749 4.878962 4.621893 6.559946 6.821071 4.502119 7.344620 2.243844 5.226842 6.686912 8.108581 4.819240 7.481484 7.337360 0.000000 6.627673 5.615758 5.041417 7.604142 7.002264 5.624805 9.387662 9.485687 2.723262 7.544079 7.584655 3.215313 4.569350 5.180720 5.645415 7.024194 4.890107 7.390115 6.208777 8.790918 6.276121 2.152972 1.102868 6.453995 6.225523 5.298248 4.804569 5.265058 5.751976 7.229880 7.831584 4.027339 6.889738 3.407199 6.500499 6.022459 7.352935 4.224214 8.152825 7.369386 1.796690 0.000000 6.819079 4.786772 5.397241 7.730383 7.828572 6.772227 9.569070 9.241806 2.763905 8.394687 8.396255 3.163954 4.441890 5.516802 5.261017 6.649437 5.520984 7.364735 7.012566 8.738800 7.388343 2.146989 1.103761 7.419689 7.146756 5.943797 4.468356 5.785002 5.550406 6.716655 7.359016 4.933209 7.528745 3.272233 5.606233 7.295334 8.465721 4.465031 8.441993 7.994454 1.794520 1.776383 0.000000 3.690216 7.005468 6.291070 3.679252 4.593282 7.805291 0.994330 2.452361 8.370850 7.568480 10.098811 7.403331 6.034667 5.123552 5.777636 4.528853 5.834570 3.285445 5.342683 1.986458 6.663427 8.412362 9.803104 8.098120 9.431232 9.439503 6.196162 5.318948 5.945352 4.700544 4.719331 6.799612 5.011043 7.793883 7.115681 7.074418 6.689787 7.107363 3.197057 3.648586 9.907925 10.301244 10.456982 0.000000 7.363800 9.332935 4.688676 9.405811 6.280677 2.588227 9.573132 10.174021 5.238382 3.212934 2.071791 6.943242 7.148924 6.585669 8.680706 9.245103 5.065891 8.798332 5.006760 9.505195 4.030695 6.138088 6.730366 2.156559 1.104726 2.181697 6.924247 7.012259 9.071207 9.115898 10.339095 4.689310 5.138500 7.790029 10.302914 4.455185 4.335119 4.670015 9.432705 6.986620 7.597145 6.076365 7.202784 10.147316 0.000000 5.982596 7.107295 3.037632 8.023125 5.821899 2.890657 8.571352 8.736355 2.845439 3.911203 3.441386 4.867526 5.157018 5.045126 6.687945 7.391778 3.745290 7.289388 4.432411 8.171350 4.178982 3.909814 4.631197 2.854768 2.202928 1.103500 4.791597 5.658363 7.212918 7.189124 8.473482 3.387241 4.588699 5.770522 8.090618 4.620789 4.930784 2.577621 8.291485 6.292743 5.612184 4.218500 4.967640 9.244083 2.512878 0.000000 5.959457 7.440643 2.967043 8.256719 6.066917 3.482715 8.300474 8.227671 3.697454 3.328420 2.802308 5.702279 5.570139 5.423123 7.019223 7.395237 4.149549 7.271711 4.597303 7.859767 4.601719 4.930996 5.922733 2.772775 2.193628 1.103317 4.924180 6.261585 7.732162 6.963392 8.485891 4.266692 4.312850 6.699220 8.372873 5.372908 5.104088 2.800958 8.495426 6.369513 6.920745 5.733962 6.120788 8.823209 3.101099 1.790628 0.000000 7.460549 8.540121 4.421619 9.637162 7.299604 4.083284 9.917812 9.932370 4.308340 4.328554 2.665709 6.515745 6.743241 6.689132 8.240857 8.839171 5.366973 8.777304 5.853597 9.502991 5.484293 5.467353 6.051525 3.481060 2.160352 1.103052 6.202773 7.384201 8.865409 8.480896 9.923098 5.142010 5.777133 7.427051 9.508618 6.052452 5.999204 4.030431 9.890346 7.754047 7.102594 5.594704 6.154298 10.491107 2.521692 1.798445 1.794035 0.000000 7.401111 9.935999 4.897256 9.719993 6.582181 3.727853 9.136622 9.525409 6.378154 2.188554 0.996379 8.093916 7.806683 7.152634 9.231385 9.364052 5.687220 8.824051 5.277104 9.097652 4.713157 7.491639 8.463331 2.362690 2.000719 2.964292 7.313220 7.836000 9.828005 8.990454 10.450907 5.866631 4.810274 9.070755 10.836060 5.608973 4.576777 5.212831 9.670675 7.050862 9.385258 8.085037 8.826534 9.467436 2.813818 3.916494 2.950415 3.345601 0.000000 0.2591214 0.1313414 0.0998665 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= 294 294 294 294 294 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 20503 NPrTT= 104811 LenC2= 17238 LenP2D= 52491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 9.09D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 292 293 294 294 294 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1427.17617540052 -1427.05898168714 0.117193713381 -1427.60046836813 -0.541486680987 -1427.62182012515 -0.021351757016 -1427.78339854818 -0.161578423034 -1427.78889564533 -0.005497097154 -1427.78916494598 -0.000269300645 -1427.78937903004 -0.000214084061 -1427.78939526876 -0.000016238722 -1427.78923073846 0.000164530302 -1427.78923413262 -0.000003394162 -1427.78923327226 0.000000860357 -1427.78923436633 -0.000001094068 -1427.78923441206 -0.000000045724 -1427.78923441377 -0.000000001715 -1427.78923441403 -0.000000000256 -1427.78923441398 0.000000000045 -1427.78923441 17 1.422808297279e+03 -8.828562133276e+03 3.239274671505e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 939524096 MDV= 939331451 LenX= 939331451 LenY= 939237374 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.29726918e+00 -1.34253923e+00 -1.15596985e+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 8 8 8 8 8 8 8 8 8 8 8 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 0.005511008 -0.000751004 0.023696605 0.002441718 -0.023355403 0.008653809 0.004505556 -0.009516417 0.027591216 -0.013757708 0.002774800 -0.033344769 -0.015524560 0.026971167 -0.011272598 0.006173804 -0.014582753 -0.010928658 0.013131323 0.028602162 -0.010910760 -0.044529909 -0.014017261 0.052987808 0.030537543 0.020832413 0.055283553 0.014321610 0.054202499 0.045530433 0.033679845 0.003203999 0.004550229 0.000597964 -0.003423456 0.010653931 0.002900721 0.003966195 -0.005138135 0.006138593 0.001245135 -0.003737209 0.007155969 0.003848953 -0.000240319 -0.007220612 -0.000406426 0.008743601 0.007829976 -0.008507495 -0.007329373 -0.009404611 0.008094428 0.016767939 0.000382325 0.003779813 -0.005298261 0.030486426 -0.007107686 -0.040064964 -0.001563260 0.005219055 -0.002982048 -0.040829386 -0.008014060 -0.052072383 0.011670870 -0.015577919 -0.003533070 -0.008520834 -0.055993956 -0.042610849 -0.006110683 0.004339438 -0.007988306 -0.011440051 -0.014392056 0.004050042 -0.003702845 0.001021142 -0.013982534 0.003172190 -0.005705439 0.001876142 0.004668916 0.007504678 0.001365049 0.004059107 0.000918513 -0.006371928 0.003453640 0.001432469 -0.002133301 -0.007492978 0.006668059 -0.001345701 0.002439733 -0.008555981 -0.005713994 0.001473891 -0.003563621 -0.001609830 -0.009878366 -0.001289313 -0.000180537 -0.005380168 0.003467075 0.004116232 -0.002301616 -0.000187929 0.000395105 -0.000479708 0.001684970 -0.005262568 -0.001185394 -0.001238142 0.004322532 0.004423138 -0.003597283 -0.004113189 -0.002182669 0.002705798 -0.003731431 -0.001877084 0.002801783 0.001265470 -0.004319301 -0.001360969 -0.000055827 -0.000254377 -0.005634944 -0.001750027 -0.008059887 0.005077114 0.009027400 0.001327077 0.000677191 -0.000167224 0.000897087 0.006057477 0.002894509 0.004197798 -0.002526293 -0.001875061 -0.001561820 0.002209480 0.001973248 0.055993956 0.015880908 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1427.82723136622 -1427.82735758171 -0.000126215485 -1427.82735725493 0.000000326779 -1427.82711190615 0.000245348775 -1427.82711219050 -0.000000284341 -1427.82711121393 0.000000976563 -1427.82711448264 -0.000003268712 -1427.82711452551 -0.000000042865 -1427.82711452708 -0.000000001570 -1427.82711452742 -0.000000000344 -1427.82711452747 -0.000000000051 -1427.82711453 11 1.421576624421e+03 -8.718105297908e+03 3.184596032186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 939524096 MDV= 939331451 LenX= 939331451 LenY= 939237374 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.849292 -18.807036 -18.806931 -18.806788 -18.806607 -18.789948 -18.761557 -18.761288 -18.755557 -18.740459 -18.736837 -14.056688 -10.072859 -10.054625 -10.030336 -10.023864 -9.988547 -9.975474 -9.969621 -9.954999 -9.953285 -9.951805 -9.950808 -9.933554 -9.921915 -9.873213 -1.057501 -1.009770 -1.006976 -0.978485 -0.974443 -0.959512 -0.950538 -0.936755 -0.925021 -0.910712 -0.908076 -0.874030 -0.756569 -0.745001 -0.710715 -0.693908 -0.678528 -0.658697 -0.647955 -0.606390 -0.590802 -0.571755 -0.561240 -0.550421 -0.541847 -0.516766 -0.509962 -0.496713 -0.486372 -0.478668 -0.469586 -0.461588 -0.454347 -0.451317 -0.436233 -0.433520 -0.428602 -0.423911 -0.419342 -0.415005 -0.412822 -0.398668 -0.390969 -0.383793 -0.382677 -0.380583 -0.373555 -0.369756 -0.364552 -0.362359 -0.357861 -0.353794 -0.346734 -0.340108 -0.331733 -0.320291 -0.317518 -0.314588 -0.311271 -0.307871 -0.302379 -0.292489 -0.284681 -0.276292 -0.268360 -0.263150 -0.261903 -0.255325 -0.253839 -0.239674 -0.232183 -0.230394 -0.219765 -0.207933 -0.203156 -0.095722 -0.050360 -0.042367 -0.010354 0.010920 0.025866 0.034791 0.041456 0.050434 0.070673 0.072102 0.078426 0.081476 0.084673 0.099583 0.100683 0.107469 0.110246 0.116945 0.118832 0.121675 0.124296 0.129601 0.133684 0.138443 0.140505 0.145862 0.147938 0.152920 0.155676 0.156273 0.162984 0.169095 0.171447 0.181458 0.183779 0.186953 0.197998 0.204763 0.207558 0.209615 0.211202 0.213739 0.224960 0.231178 0.235951 0.237996 0.244263 0.247366 0.255899 0.266738 0.269295 0.276810 0.281466 0.295424 0.299453 0.309336 0.312340 0.319829 0.326379 0.330814 0.337602 0.346280 0.358054 0.362915 0.366896 0.368515 0.376439 0.381964 0.389440 0.394860 0.395833 0.407558 0.417609 0.418953 0.421644 0.435279 0.436810 0.449141 0.454682 0.462081 0.472436 0.476100 0.487092 0.492541 0.506376 0.514683 0.519840 0.529288 0.535919 0.546768 0.564699 0.574048 0.590386 0.597531 0.604236 0.610635 0.616751 0.631008 0.636794 0.652724 0.666006 0.671819 0.695737 0.704295 0.707206 0.727370 0.746467 0.752949 0.764467 0.768680 0.783169 0.789280 0.795311 0.802386 0.813868 0.818621 0.828760 0.835039 0.841377 0.856799 0.862461 0.867299 0.872357 0.897553 0.901581 0.923540 0.928037 0.934340 0.938740 0.948842 0.964817 0.970516 0.971768 0.985524 0.998541 1.004422 1.025538 1.029738 1.035353 1.052636 1.060665 1.064999 1.079276 1.089995 1.097721 1.102057 1.109934 1.118126 1.132151 1.143232 1.152171 1.166725 1.188772 1.189512 1.197447 1.217140 1.235950 1.239825 1.266236 1.278724 1.327549 1.337665 1.380876 1.387953 1.416184 1.526152 1.541787 1.578923 1.651136 1.677508 1.699229 1.700279 1.708129 1.740645 1.743907 1.797676 1.837284 1.897587 22.350077 22.380178 22.385693 22.474476 22.505824 22.536371 22.566837 22.578872 22.593105 22.622501 22.640073 22.642559 22.653673 22.668883 31.473770 41.417469 41.490943 41.500658 41.503178 41.510966 41.521592 41.534239 41.537578 41.552511 41.577643 41.602303 29.116094 29.115476 29.116676 29.116781 29.116064 29.118032 29.117184 29.117237 29.117824 29.118682 29.117190 22.045143 15.955530 15.960265 15.958732 15.956450 15.958905 15.957551 15.957071 15.958114 15.959275 15.957593 15.958555 15.954132 15.955005 15.956271 2.473638 2.476027 2.403972 2.844645 2.420813 2.521201 2.619383 2.684752 2.572291 2.549688 2.645105 2.137297 1.697229 1.745977 1.694616 1.542047 1.723251 1.783687 1.603159 1.701538 1.851102 1.620154 1.505063 1.721368 1.689998 1.692564 1.581768 1.521818 1.369291 1.657428 1.571611 1.603690 1.906744 1.961581 1.587445 1.723781 1.357223 1.714265 1.595751 1.468359 1.687148 1.482211 1.674549 1.923275 1.628118 1.695745 1.478189 1.994360 1.642408 1.566533 1.950312 1.768828 1.682086 1.416939 1.558224 1.505838 2.218634 2.312293 1.344075 1.956200 2.106142 2.016754 2.287858 2.251668 2.278536 2.427686 2.373346 2.267604 2.231340 2.204182 2.353536 2.405594 2.229826 2.307417 2.283705 2.438910 2.117219 2.307078 1.693979 1.579742 1.904324 1.699033 2.055670 1.873641 1.818180 1.762755 1.984012 1.903556 1.720653 1.960747 1.556450 1.642568 1.839394 1.858542 2.021564 1.935682 1.325391 1.792041 1.373695 1.688618 1.474205 1.563395 1.610385 1.613216 1.946626 1.241176 1.708319 1.665593 1.654976 2.141592 1.606564 1.813247 1.733966 1.494352 1.679711 1.885233 2.086166 2.007794 2.090824 1.742648 2.315808 1.521719 1.910696 1.792129 1.453620 1.872972 1.715277 1.581461 1.427695 1.688246 1.897892 1.933124 1.776275 1.777035 1.800516 1.767794 1.607202 2.170208 2.018444 2.043943 2.318878 2.140309 2.104107 2.079680 2.064341 2.047971 2.315657 2.164793 2.022144 2.257484 2.377603 2.211327 1.928689 2.310173 2.439206 2.676475 2.473643 2.213348 2.346848 2.384743 2.368583 2.563918 2.224842 2.341695 2.157029 2.144972 2.519953 2.333604 2.366784 2.201154 2.309887 2.424762 2.176908 2.388970 2.447312 2.277565 2.450655 2.499513 2.418251 2.375758 2.531379 2.475334 2.683779 2.593041 2.662732 2.659540 2.637581 2.741836 2.655698 2.738957 2.917715 2.689231 2.853889 2.746318 2.797517 2.740998 2.824050 2.840561 2.898277 2.825771 2.922475 2.767490 2.991748 2.893717 2.889132 2.805636 2.814721 2.775272 2.877478 2.800084 2.884015 2.846897 2.795722 2.898630 2.985322 2.795813 3.018312 3.006482 2.900986 2.771613 3.000650 2.810517 2.781325 2.770766 2.864527 2.936441 2.859076 2.924657 2.869807 2.882963 2.862416 2.828749 2.970880 2.818553 2.952979 2.955920 3.275098 3.367300 3.313670 3.169125 3.349819 3.619409 4.415788 4.003598 4.849340 5.048657 5.106786 5.060591 5.062131 4.970833 4.891235 5.018628 5.119844 5.431535 57.411653 57.405845 57.408399 57.414179 57.410044 57.401431 57.406621 57.400923 57.387285 57.391616 57.375482 57.379389 57.398487 57.380073 80.073418 105.854324 105.846508 105.845688 105.849530 105.844998 105.846903 105.845412 105.845389 105.843126 105.841817 105.842328 1.421576624421D+03 PT23220.500S 2017-10-19T08:31:16.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O O O O O O O O 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 -0.304502 -0.425121 -0.461117 -0.426254 -0.466506 -0.257062 -0.437052 -0.173576 -0.281526 -0.192371 -0.428482 -0.399836 -0.103580 -0.059433 -0.237628 -0.518927 -0.131957 0.205523 -0.170840 0.153452 -0.384803 0.291356 -0.813260 0.233956 -0.155231 -0.743226 0.327032 0.275505 0.247416 0.262853 0.227945 0.251944 0.269019 0.321043 0.352583 0.243610 0.249760 0.374518 0.383813 0.403458 0.246618 0.263546 0.249153 0.399028 0.246580 0.276465 0.229750 0.238871 0.347492 0.00000 -18.78995 -18.76156 -18.76129 -18.75556 -18.74046 -18.73684 -14.05669 -10.07286 -10.05463 -10.03034 -10.02386 -9.98855 -9.97547 -9.96962 -9.95500 -9.95329 -9.95181 -9.95081 -9.93355 -9.92191 -9.87321 -1.05750 -1.00977 -1.00698 -0.97848 -0.97444 -0.95951 -0.95054 -0.93676 -0.92502 -0.91071 -0.90808 -0.87403 -0.75657 -0.74500 -0.71072 -0.69391 -0.67853 -0.65870 -0.64796 -0.60639 -0.59080 -0.57175 -0.56124 -0.55042 -0.54185 -0.51677 -0.50996 -0.49671 -0.48637 -0.47867 -0.46959 -0.46159 -0.45435 -0.45132 -0.43623 -0.43352 -0.42860 -0.42391 -0.41934 -0.41500 -0.41282 -0.39867 -0.39097 -0.38379 -0.38268 -0.38058 -0.37355 -0.36976 -0.36455 -0.36236 -0.35786 -0.35379 -0.34673 -0.34011 -0.33173 -0.32029 -0.31752 -0.31459 -0.31127 -0.30787 -0.30238 -0.29249 -0.28468 -0.27629 -0.26836 -0.26315 -0.26190 -0.25532 -0.25384 -0.23967 -0.23218 -0.23039 -0.21977 -0.20793 -0.20316 -0.09572 -0.05036 -0.04237 -0.01035 0.01092 0.02587 0.03479 0.04146 0.05043 0.07067 0.07210 0.07843 0.08148 0.08467 0.09958 0.10068 0.10747 0.11025 0.11694 0.11883 0.12168 0.12430 0.12960 0.13368 0.13844 0.14051 0.14586 0.14794 0.15292 0.15568 0.15627 0.16298 0.16910 0.17145 0.18146 0.18378 0.18695 0.19800 0.20476 0.20756 0.20962 0.21120 0.21374 0.22496 0.23118 0.23595 0.23800 0.24426 0.24737 0.25590 0.26674 0.26929 0.27681 0.28147 0.29542 0.29945 0.30934 0.31234 0.31983 0.32638 0.33081 0.33760 0.34628 0.35805 0.36292 0.36690 0.36852 0.37644 0.38196 0.38944 0.39486 0.39583 0.40756 0.41761 0.41895 0.42164 0.43528 0.43681 0.44914 0.45468 0.46208 0.47244 0.47610 0.48709 0.49254 0.50638 0.51468 0.51984 0.52929 0.53592 0.54677 0.56470 0.57405 0.59039 0.59753 0.60424 0.61064 0.61675 0.63101 0.63679 0.65272 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1.17418 0.81432 0.72626 0.71838 0.94176 0.88887 0.91238 0.22506 0.17576 0.19444 1.17467 0.81393 0.81283 0.23979 0.80271 0.85690 0.76849 0.10540 0.07192 0.09819 1.17442 0.81407 0.74475 0.56628 0.83142 0.86815 0.85673 0.11799 0.03704 0.12456 1.17425 0.81434 0.72932 0.68027 0.92486 0.86563 0.92069 0.19113 0.14939 0.21445 0.50549 0.15092 0.51092 0.22779 0.51417 0.24276 0.50447 0.22393 0.50874 0.26659 0.51517 0.25647 0.51030 0.21514 0.49425 0.18318 0.48653 0.16447 0.51311 0.24686 0.50990 0.23746 0.45661 0.16204 0.47466 0.14439 0.47477 0.14975 0.51022 0.27303 0.50321 0.23726 0.50217 0.23481 0.46633 0.13017 0.51323 0.25337 0.50700 0.26240 0.50827 0.26214 0.50853 0.25745 0.47524 0.16786 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 O O O O O O O O O O O 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 -0.304553 -0.433919 -0.451813 -0.434024 -0.458905 -0.248037 -0.440857 -0.187619 -0.318773 -0.256533 -0.455397 -0.382959 -0.129472 -0.049522 -0.214458 -0.499498 -0.136137 0.211501 -0.145200 0.154920 -0.379472 0.300215 -0.771417 0.255189 -0.135413 -0.664307 0.343592 0.261292 0.243070 0.271599 0.224669 0.228361 0.274559 0.322561 0.349005 0.240026 0.252645 0.381350 0.380948 0.375476 0.216746 0.259535 0.263019 0.403494 0.233401 0.230602 0.229591 0.234023 0.356898 0.00000 -3.33985543e+00 -1.08572587e+00 -1.94154337e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.4891 -2.7596 -4.9349 10.1997 -166.2015 -133.9315 -157.2610 -6.7177 -5.2829 10.4101 -13.7368 18.5331 -4.7963 -6.7177 -5.2829 10.4101 -302.9317 29.0539 6.9781 -90.1769 -21.5970 -60.0439 -0.6764 -16.1193 -15.8753 -1.4523 -9585.6477 -3407.4059 -1112.3606 -16.5100 -371.7364 -290.7609 35.4821 31.2851 -189.6349 -1790.5956 -1719.4558 -792.8405 -115.6957 -53.1272 56.0303 0 -1427.8271145 8.733E-9 4.875E-5 -10.2129921,13.778931,-3.5659389,-4.9944214,-3.9277179,7.7396375 C01 [X(C14H23N1O11)] -3.3398554 -1.0857259 -1.9415434 @ 0.000208528 -0.000039469 -0.000000530 0.000003944 0.000063970 0.000020591 -0.000002331 -0.000036055 -0.000056309 0.000101556 -0.000012777 0.000106137 0.000047024 -0.000025521 0.000073889 0.000057939 -0.000026169 0.000001512 -0.000025872 -0.000055709 0.000059938 0.000010689 -0.000002801 -0.000017160 -0.000008169 -0.000065275 0.000041115 -0.000006086 -0.000005400 -0.000008631 -0.000015167 0.000013611 -0.000008093 -0.000016262 -0.000010848 0.000041732 0.000053451 -0.000087317 -0.000029497 -0.000043646 0.000082512 0.000017084 -0.000017296 -0.000047634 0.000009969 0.000037155 0.000049789 -0.000023837 -0.000023176 -0.000040205 0.000078223 -0.000290389 -0.000070572 -0.000132005 -0.000052396 0.000063989 -0.000070739 0.000019821 0.000067875 -0.000022018 -0.000060671 0.000032129 0.000005039 -0.000003965 0.000074871 -0.000172154 -0.000093516 0.000067788 0.000046301 -0.000013898 0.000025995 -0.000005494 -0.000030336 -0.000068573 0.000044478 0.000050895 0.000063598 -0.000010034 0.000008021 -0.000003959 0.000013209 -0.000004057 -0.000012413 -0.000010479 -0.000014209 -0.000001477 -0.000001345 0.000000478 -0.000000539 0.000017139 -0.000002807 -0.000021614 0.000023141 0.000018850 0.000007455 0.000002626 0.000006627 0.000001725 0.000005052 0.000009385 -0.000001248 0.000007784 0.000000371 -0.000013936 -0.000024064 0.000004662 -0.000002809 0.000001029 0.000007669 0.000001656 -0.000013649 -0.000007915 0.000047922 0.000003378 -0.000013286 0.000011750 -0.000002083 -0.000017284 -0.000005371 -0.000019853 0.000030825 -0.000004928 0.000020083 0.000034453 -0.000009959 0.000023805 0.000041613 -0.000019120 -0.000000131 0.000001227 0.000002597 -0.000006746 0.000010953 0.000018831 -0.000024204 -0.000004290 -0.000008276 0.000003150 0.000006015 0.000003875 -0.000005293 -0.000014186 -0.000007787 -0.000005690 0.000009057 0.000005825 0.000003632 358.14989999999983 AuxInfo=1/0/N:26,23,16,21,25,22,15,19,13,17,14,24,20,18,12,11,9,2,5,3,10,7,8,4,6,1/CRV:6.3,12.3,13.3,17.1,21.1,23.1/rA:49OOOOOOOO1O1O1ONCCCCCCCC3CC3CC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s1s13;s2s13;s15;s3s14;s1s4s16;s5s17;s7s8s18;s6s19;s9s12;s22;s6s10;s11s24;s25;s13;s14;s15;s16;s16;s17;s19;s12;s2;s21;s21;s3;s4;s5;s23;s23;s23;s7;s25;s26;s26;s26;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000192236 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C14H23NO11)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 358.14989999999983 0 1 AuxInfo=1/0/N:26,23,16,21,25,22,15,19,13,17,14,24,20,18,12,11,9,2,5,3,10,7,8,4,6,1/CRV:6.3,12.3,13.3,17.1,21.1,23.1/rA:49OOOOOOOO1O1O1ONCCCCCCCC3CC3CC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s1s13;s2s13;s15;s3s14;s1s4s16;s5s17;s7s8s18;s6s19;s9s12;s22;s6s10;s11s24;s25;s13;s14;s15;s16;s16;s17;s19;s12;s2;s21;s21;s3;s4;s5;s23;s23;s23;s7;s25;s26;s26;s26;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3122.inp" -scrdir="/scratch/" chk=000192236-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 000192236 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 16 16 16 16 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000348 0.000076 0.078971 0.024673 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.572504e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2684.1055397745 306 716 306 101 101 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.14989999999983 AuxInfo=1/0/N:26,23,16,21,25,22,15,19,13,17,14,24,20,18,12,11,9,2,5,3,10,7,8,4,6,1/CRV:6.3,12.3,13.3,17.1,21.1,23.1/rA:49OOOOOOOO1O1O1ONCCCCCCCC3CC3CC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s1s13;s2s13;s15;s3s14;s1s4s16;s5s17;s7s8s18;s6s19;s9s12;s22;s6s10;s11s24;s25;s13;s14;s15;s16;s16;s17;s19;s12;s2;s21;s21;s3;s4;s5;s23;s23;s23;s7;s25;s26;s26;s26;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.237755 0.000000 3.044468 5.116246 0.000000 2.419513 4.274227 5.291214 0.000000 2.738075 6.546109 3.671399 3.949787 0.000000 5.103548 7.733693 3.090559 7.011805 3.703370 0.000000 2.830252 6.193666 5.614672 2.736526 3.889548 7.178696 0.000000 3.293152 5.312183 5.715228 3.527182 5.470559 8.074321 2.333820 0.000000 4.738602 4.423261 2.680615 6.338535 5.643407 4.461301 7.562094 7.360033 0.000000 5.644427 8.774789 3.697687 7.848388 4.472621 2.334225 7.202324 7.932500 5.774079 0.000000 7.747061 9.988177 5.046024 10.024613 6.908713 3.652149 9.690985 10.078505 6.129542 2.740557 0.000000 3.816664 2.787624 3.512878 4.590689 5.103651 5.425930 6.478987 6.407675 2.330325 6.951410 7.975771 0.000000 2.500749 2.408805 2.925430 3.550792 4.375363 5.357935 5.147192 4.948336 2.908677 6.487333 7.871426 1.477947 0.000000 1.496207 3.800208 2.498141 2.983420 2.819393 4.410476 4.213190 4.665719 3.571264 5.516409 7.309648 2.517665 1.558184 0.000000 2.897392 1.471028 4.336254 2.913730 5.161207 6.791263 4.900212 4.429887 4.293056 7.828623 9.354052 2.452545 1.541932 2.538554 0.000000 2.471945 2.494606 4.639175 2.403528 5.095863 7.225793 3.761923 2.932323 5.306586 7.861844 9.644212 3.822206 2.534986 2.959302 1.538952 0.000000 2.445396 4.993983 1.455327 4.380148 2.536200 2.899378 5.036617 5.620911 3.131371 4.090214 5.805081 3.116543 2.589830 1.549524 3.932403 4.346741 0.000000 1.465434 3.822893 4.369078 1.455732 3.848455 6.539610 2.396916 2.495625 5.661587 7.083892 9.183247 4.288262 2.940893 2.492450 2.504291 1.530770 3.801396 0.000000 2.810794 6.317975 2.402569 4.700431 1.471784 2.516393 4.672970 5.746410 4.579531 3.290025 5.562701 4.612826 3.966848 2.588566 5.099999 5.183842 1.556962 4.221041 0.000000 2.355261 5.048958 5.141559 2.463735 4.372746 7.251190 1.400718 1.241317 6.837868 7.339645 9.603375 5.734506 4.314053 3.759449 3.900347 2.566480 4.775452 1.542622 4.824140 0.000000 4.320796 7.535028 3.282401 6.021786 2.354925 1.489180 6.042106 7.264817 5.075311 2.772929 4.865429 5.437039 5.131868 3.852991 6.381577 6.641921 2.578519 5.703846 1.538370 6.325624 0.000000 4.736434 3.767723 3.442235 5.874062 5.724747 5.099027 7.526232 7.399390 1.277639 6.676560 7.236946 1.378004 2.524619 3.406143 3.702653 4.980867 3.408374 5.438413 4.930579 6.792234 5.485646 0.000000 6.145180 4.597750 4.869370 6.995302 6.928969 6.029574 8.885851 8.797396 2.437685 7.816335 8.061112 2.465149 3.867268 4.750949 4.785352 6.208822 4.749796 6.747596 6.201065 8.170403 6.532998 1.520723 0.000000 5.652626 8.356199 3.323878 7.799714 4.506914 1.384030 7.595275 8.294712 4.938842 1.255231 2.436864 6.257684 6.043430 5.193243 7.489231 7.766987 3.658469 7.117379 3.199142 7.627414 2.444534 5.825053 6.829044 0.000000 6.744329 8.839785 3.986952 8.926163 5.900159 2.423692 8.906915 9.368108 4.896103 2.458519 1.462946 6.657230 6.670186 6.118143 8.185596 8.617646 4.595810 8.183866 4.527272 8.785133 3.806050 5.920450 6.720578 1.532804 0.000000 6.433475 7.854557 3.418596 8.627540 6.204206 3.100259 8.858657 8.981545 3.744280 3.434095 2.483572 5.796551 5.900396 5.699746 7.414204 7.951937 4.325376 7.785536 4.753688 8.497314 4.442009 4.897897 5.684622 2.544371 1.545274 0.000000 2.774549 2.632905 2.520092 4.274000 4.811901 5.370066 5.409563 4.861663 2.609725 6.198610 7.409774 2.111125 1.105737 2.178278 2.170250 2.782669 2.770882 3.331025 4.142875 4.449758 5.329589 2.658967 4.105002 5.816037 6.321894 5.410977 0.000000 2.117272 4.148552 3.432270 2.673914 2.706261 4.717614 4.350847 5.171902 4.204005 6.087809 7.948203 2.749828 2.197142 1.108196 2.819313 3.378666 2.184239 2.767526 2.925844 4.117013 3.980184 3.774066 4.891195 5.706730 6.687645 6.395809 3.096707 0.000000 3.272139 2.126923 4.973440 2.557778 5.144863 7.055910 5.012687 4.929545 4.860960 8.298747 9.920331 2.694925 2.179829 2.794801 1.112553 2.167806 4.267835 2.748870 5.329295 4.223798 6.518525 4.063384 4.940904 7.913834 8.678939 8.013837 3.089236 2.618444 0.000000 2.750280 2.728807 4.431564 3.360012 5.486996 7.271181 4.076928 2.720566 5.198748 7.653415 9.309498 4.150582 2.801135 3.352889 2.181283 1.102966 4.489759 2.159853 5.342454 2.740031 6.823875 5.098727 6.408471 7.626529 8.392055 7.640740 2.593801 4.042655 3.088739 0.000000 3.415936 2.799055 5.743965 2.598259 5.931247 8.285139 4.038195 3.039149 6.285639 8.921336 10.745042 4.632758 3.499605 3.956285 2.187374 1.104906 5.402449 2.160478 6.178275 2.861688 7.635522 5.850166 6.956881 8.852639 9.720951 9.048526 3.800019 4.193624 2.494320 1.792270 0.000000 3.372172 5.244485 2.118601 4.948160 3.061878 2.665560 5.956516 6.616670 2.815802 4.422242 5.803815 2.868259 2.899114 2.137916 4.300695 5.024362 1.112304 4.599266 2.196725 5.725397 2.607265 2.936454 4.056537 3.700370 4.446247 4.170379 3.244635 2.382609 4.477524 5.269720 6.038541 0.000000 2.893526 6.587978 2.351399 5.049341 2.133210 2.913695 4.491801 5.362739 4.915822 2.833865 5.265557 5.186488 4.338234 3.096659 5.423545 5.262625 2.144453 4.305847 1.106244 4.607487 2.188113 5.456554 6.827376 3.105633 4.456296 4.684221 4.264437 3.681819 5.823527 5.220164 6.267206 3.012225 0.000000 4.382517 2.671123 4.503638 4.626809 5.655318 6.244311 6.840119 6.799284 3.218435 7.880188 8.928647 1.022231 2.137838 3.144138 2.509569 4.022595 3.955444 4.589617 5.369206 6.102673 6.166227 2.059126 2.569260 7.168460 7.578842 6.741822 2.924335 3.074902 2.406018 4.527136 4.636867 3.633218 6.020356 0.000000 4.779275 0.990706 6.005077 4.404800 7.177986 8.640457 6.351775 5.318230 5.411269 9.628085 10.923420 3.713968 3.284157 4.541671 2.026462 2.641955 5.842642 4.074712 7.083684 5.168094 8.355615 4.730804 5.460464 9.265100 9.793999 8.820899 3.524806 4.798810 2.437412 2.936089 2.534168 6.138283 7.327576 3.452211 0.000000 4.663246 7.621944 3.931694 5.998809 2.500525 2.059062 6.376036 7.750235 5.285202 3.793010 5.633210 5.368871 5.265933 3.990797 6.451438 6.867726 2.929025 5.932345 2.174629 6.709856 1.101385 5.472476 6.345512 3.290384 4.467931 5.064886 5.661640 3.825146 6.410726 7.204641 7.805717 2.622069 3.089561 5.958734 8.426560 0.000000 4.914205 8.452894 4.072604 6.593623 2.693254 2.127118 6.200592 7.573491 6.085795 2.520466 4.872194 6.487229 6.066746 4.714191 7.248895 7.339619 3.516058 6.268130 2.179388 6.663889 1.102526 6.559561 7.627339 2.613262 4.084398 4.988745 6.213042 4.842930 7.393096 7.484279 8.305875 3.690043 2.448329 7.218800 9.239827 1.812302 0.000000 3.670686 4.799982 1.011247 5.728911 4.472128 3.470007 6.386823 6.302072 1.712834 4.342824 5.194154 3.021007 2.780202 2.840273 4.267696 4.837813 1.999145 4.850334 3.243613 5.780101 3.932358 2.644293 4.030205 3.747670 4.059351 3.158292 2.284414 3.725807 4.938258 4.614693 5.923752 2.228794 3.339212 4.041090 5.748084 4.434586 4.820543 0.000000 2.659282 5.237849 5.563523 0.993849 3.541131 6.939223 2.277817 3.725302 6.894553 7.684284 10.024542 5.282748 4.259275 3.370034 3.839062 3.271283 4.556341 2.007393 4.544386 2.550034 5.791766 6.505081 7.643195 7.729306 8.969725 8.840211 4.956734 2.967166 3.475343 4.117167 3.481768 5.149131 4.889039 5.373607 5.396651 5.750536 6.229275 6.128767 0.000000 2.045639 6.101275 3.756334 3.220642 0.994816 4.457859 2.911136 4.505433 5.806897 4.972533 7.450032 5.082947 4.115423 2.609276 4.681507 4.370820 2.758503 3.013341 1.987067 3.395482 3.212552 5.858834 7.151553 5.123005 6.494707 6.655953 4.519813 2.616405 4.719145 4.756392 5.152578 3.509521 2.293541 5.611105 6.647633 3.464921 3.512105 4.588933 2.792440 0.000000 6.347319 4.476085 5.559521 6.808375 7.146850 6.683760 8.955674 8.940062 3.360070 8.573891 9.008110 2.585165 4.055026 4.949050 4.689566 6.200144 5.207749 6.768975 6.627996 8.262352 7.006176 2.206662 1.103083 7.609685 7.627933 6.684543 4.521748 4.878962 4.621893 6.559946 6.821070 4.502118 7.344620 2.243845 5.226842 6.686912 8.108581 4.819239 7.481484 7.337360 0.000000 6.627673 5.615758 5.041415 7.604142 7.002263 5.624805 9.387662 9.485687 2.723261 7.544078 7.584655 3.215312 4.569350 5.180719 5.645414 7.024193 4.890107 7.390114 6.208777 8.790917 6.276121 2.152971 1.102867 6.453995 6.225523 5.298248 4.804568 5.265058 5.751976 7.229880 7.831583 4.027338 6.889737 3.407199 6.500499 6.022459 7.352935 4.224212 8.152824 7.369386 1.796690 0.000000 6.819079 4.786772 5.397240 7.730383 7.828572 6.772227 9.569070 9.241806 2.763905 8.394686 8.396256 3.163954 4.441889 5.516801 5.261017 6.649437 5.520984 7.364734 7.012566 8.738799 7.388343 2.146988 1.103761 7.419689 7.146757 5.943797 4.468355 5.785002 5.550406 6.716655 7.359016 4.933209 7.528745 3.272233 5.606233 7.295335 8.465721 4.465030 8.441993 7.994454 1.794520 1.776383 0.000000 3.690217 7.005468 6.291071 3.679252 4.593283 7.805292 0.994330 2.452361 8.370850 7.568480 10.098812 7.403332 6.034668 5.123553 5.777637 4.528854 5.834571 3.285446 5.342684 1.986459 6.663427 8.412363 9.803105 8.098120 9.431233 9.439504 6.196163 5.318948 5.945353 4.700545 4.719332 6.799612 5.011043 7.793883 7.115682 7.074419 6.689788 7.107364 3.197057 3.648586 9.907925 10.301244 10.456982 0.000000 7.363800 9.332934 4.688675 9.405811 6.280677 2.588226 9.573132 10.174022 5.238381 3.212934 2.071791 6.943242 7.148923 6.585669 8.680705 9.245103 5.065891 8.798332 5.006760 9.505195 4.030695 6.138088 6.730366 2.156559 1.104726 2.181697 6.924247 7.012258 9.071207 9.115898 10.339094 4.689310 5.138501 7.790029 10.302914 4.455185 4.335119 4.670015 9.432704 6.986621 7.597144 6.076365 7.202783 10.147316 0.000000 5.982596 7.107295 3.037631 8.023125 5.821898 2.890657 8.571352 8.736355 2.845439 3.911202 3.441386 4.867525 5.157018 5.045125 6.687945 7.391778 3.745290 7.289388 4.432411 8.171349 4.178982 3.909815 4.631197 2.854768 2.202928 1.103499 4.791597 5.658362 7.212918 7.189124 8.473482 3.387241 4.588699 5.770522 8.090619 4.620789 4.930783 2.577620 8.291484 6.292743 5.612184 4.218500 4.967640 9.244083 2.512878 0.000000 5.959458 7.440642 2.967043 8.256719 6.066917 3.482715 8.300474 8.227671 3.697453 3.328420 2.802309 5.702278 5.570138 5.423122 7.019223 7.395237 4.149549 7.271711 4.597303 7.859767 4.601719 4.930997 5.922733 2.772776 2.193629 1.103316 4.924180 6.261584 7.732162 6.963392 8.485891 4.266692 4.312850 6.699219 8.372873 5.372908 5.104088 2.800958 8.495426 6.369513 6.920744 5.733961 6.120788 8.823210 3.101099 1.790627 0.000000 7.460549 8.540121 4.421618 9.637162 7.299604 4.083284 9.917812 9.932370 4.308340 4.328553 2.665709 6.515745 6.743241 6.689132 8.240856 8.839170 5.366973 8.777303 5.853596 9.502990 5.484293 5.467354 6.051525 3.481060 2.160352 1.103052 6.202772 7.384200 8.865409 8.480895 9.923097 5.142010 5.777133 7.427051 9.508618 6.052452 5.999203 4.030430 9.890345 7.754047 7.102593 5.594704 6.154298 10.491107 2.521692 1.798445 1.794034 0.000000 7.401111 9.935999 4.897256 9.719993 6.582181 3.727853 9.136622 9.525410 6.378154 2.188554 0.996379 8.093916 7.806683 7.152634 9.231385 9.364052 5.687220 8.824052 5.277104 9.097652 4.713157 7.491640 8.463330 2.362690 2.000718 2.964291 7.313220 7.836000 9.828005 8.990454 10.450907 5.866631 4.810274 9.070755 10.836061 5.608973 4.576777 5.212832 9.670675 7.050862 9.385257 8.085036 8.826534 9.467436 2.813819 3.916494 2.950416 3.345600 0.000000 C14H23NO11 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 0 358.14989999999983 AuxInfo=1/0/N:26,23,16,21,25,22,15,19,13,17,14,24,20,18,12,11,9,2,5,3,10,7,8,4,6,1/CRV:6.3,12.3,13.3,17.1,21.1,23.1/rA:49OOOOOOOO1O1O1ONCCCCCCCC3CC3CC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s1s13;s2s13;s15;s3s14;s1s4s16;s5s17;s7s8s18;s6s19;s9s12;s22;s6s10;s11s24;s25;s13;s14;s15;s16;s16;s17;s19;s12;s2;s21;s21;s3;s4;s5;s23;s23;s23;s7;s25;s26;s26;s26;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2591214 0.1313414 0.0998665 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= 20503 NPrTT= 104811 LenC2= 17238 LenP2D= 52491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 9.09D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 293 293 293 294 294 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1427.20862364499 -1427.38585343108 -0.177229786083 -1427.53993138494 -0.154077953863 -1426.27477535830 1.265156026641 -1427.71344351415 -1.438668155856 -1427.80754611662 -0.094102602465 -1427.82584501455 -0.018298897932 -1427.82693704322 -0.001092028673 -1427.82706611842 -0.000129075195 -1427.82708584969 -0.000019731269 -1427.82700781272 0.000078036970 -1427.82700779134 0.000000021374 -1427.82700762491 0.000000166433 -1427.82701078515 -0.000003160243 -1427.82701090255 -0.000000117399 -1427.82701090666 -0.000000004107 -1427.82701090716 -0.000000000495 -1427.82701090720 -0.000000000042 -1427.82701090721 -0.000000000009 -1427.82701091 19 1.421576961987e+03 -8.718105504862e+03 3.184595992193e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303736 IEndB= 303736 NGot= 939524096 MDV= 939330943 LenX= 939330943 LenY= 939236866 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523296 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= 720000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 2.10D+02 4.89D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 1.23D+02 3.41D+00. 147 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 3.81D-01 5.51D-02. 147 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 1.66D-04 7.46D-04. 107 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 1.76D-08 1.40D-05. 9 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 2.35D-12 1.34D-07. 3 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 1.14D-15 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 707 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.928 11.126 207.989 -4.821 1.823 160.352 319.414 13.338 324.623 -23.893 13.862 316.751 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8727.400S 2017-10-19T09:07:54.000+02:00 -18.84930 -18.80704 -18.80693 -18.80679 -18.80662 -18.78995 -18.76156 -18.76126 -18.75556 -18.74046 -18.73684 -14.05668 -10.07286 -10.05463 -10.03033 -10.02387 -9.98854 -9.97547 -9.96961 -9.95500 -9.95329 -9.95181 -9.95082 -9.93356 -9.92191 -9.87321 -1.05750 -1.00977 -1.00698 -0.97849 -0.97443 -0.95951 -0.95054 -0.93676 -0.92503 -0.91071 -0.90808 -0.87403 -0.75657 -0.74500 -0.71072 -0.69390 -0.67853 -0.65870 -0.64795 -0.60639 -0.59080 -0.57176 -0.56124 -0.55042 -0.54185 -0.51677 -0.50996 -0.49671 -0.48637 -0.47867 -0.46959 -0.46159 -0.45435 -0.45132 -0.43623 -0.43352 -0.42860 -0.42391 -0.41934 -0.41501 -0.41282 -0.39867 -0.39097 -0.38379 -0.38268 -0.38058 -0.37355 -0.36975 -0.36455 -0.36236 -0.35786 -0.35380 -0.34674 -0.34011 -0.33173 -0.32029 -0.31752 -0.31459 -0.31127 -0.30787 -0.30238 -0.29249 -0.28468 -0.27629 -0.26836 -0.26315 -0.26190 -0.25533 -0.25384 -0.23967 -0.23219 -0.23039 -0.21977 -0.20794 -0.20316 -0.09573 -0.05035 -0.04237 -0.01035 0.01092 0.02587 0.03479 0.04146 0.05043 0.07067 0.07211 0.07843 0.08147 0.08467 0.09958 0.10068 0.10747 0.11025 0.11694 0.11883 0.12168 0.12429 0.12961 0.13368 0.13844 0.14050 0.14586 0.14793 0.15291 0.15568 0.15625 0.16298 0.16909 0.17145 0.18146 0.18378 0.18695 0.19800 0.20476 0.20757 0.20961 0.21120 0.21373 0.22496 0.23117 0.23595 0.23798 0.24426 0.24736 0.25590 0.26673 0.26927 0.27678 0.28147 0.29540 0.29945 0.30932 0.31235 0.31981 0.32636 0.33082 0.33756 0.34626 0.35804 0.36290 0.36690 0.36851 0.37643 0.38195 0.38942 0.39484 0.39584 0.40757 0.41760 0.41895 0.42164 0.43527 0.43681 0.44912 0.45468 0.46209 0.47243 0.47609 0.48709 0.49257 0.50638 0.51467 0.51985 0.52929 0.53591 0.54678 0.56471 0.57406 0.59041 0.59752 0.60424 0.61063 0.61676 0.63101 0.63680 0.65274 0.66600 0.67183 0.69574 0.70429 0.70721 0.72738 0.74648 0.75297 0.76447 0.76868 0.78317 0.78928 0.79529 0.80238 0.81388 0.81862 0.82875 0.83504 0.84137 0.85679 0.86246 0.86729 0.87236 0.89754 0.90157 0.92354 0.92804 0.93433 0.93874 0.94885 0.96482 0.97052 0.97178 0.98552 0.99854 1.00442 1.02554 1.02974 1.03537 1.05264 1.06067 1.06500 1.07927 1.09000 1.09773 1.10205 1.10992 1.11813 1.13215 1.14323 1.15217 1.16671 1.18876 1.18951 1.19744 1.21714 1.23594 1.23982 1.26623 1.27870 1.32756 1.33766 1.38088 1.38796 1.41617 1.52613 1.54180 1.57893 1.65114 1.67749 1.69923 1.70027 1.70812 1.74064 1.74390 1.79768 1.83728 1.89760 22.35008 22.38018 22.38569 22.47448 22.50582 22.53637 22.56684 22.57888 22.59312 22.62250 22.64007 22.64256 22.65367 22.66888 31.47378 41.41746 41.49094 41.50066 41.50317 41.51097 41.52159 41.53424 41.53759 41.55250 41.57764 41.60230 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 O O O O O O O O O O O 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 -0.304600 -0.433961 -0.451861 -0.434092 -0.458904 -0.248084 -0.440871 -0.187600 -0.318787 -0.256566 -0.455360 -0.382997 -0.129441 -0.049145 -0.214307 -0.499871 -0.136416 0.211731 -0.145041 0.154928 -0.379557 0.300278 -0.771480 0.255259 -0.135412 -0.664181 0.343559 0.261229 0.243007 0.271669 0.224725 0.228373 0.274477 0.322552 0.349005 0.240061 0.252636 0.381343 0.380964 0.375482 0.216764 0.259553 0.263049 0.403496 0.233378 0.230567 0.229563 0.233984 0.356901 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O O O O O O N C C C C C C C C C C C C C C -0.304600 -0.084956 -0.070519 -0.053128 -0.083421 -0.248084 -0.037375 -0.187600 -0.318787 -0.256566 -0.098458 -0.060445 0.214118 0.212084 0.028700 -0.003477 0.091957 0.211731 0.129437 0.154928 0.113140 0.300278 -0.032114 0.255259 0.097967 0.029933 0.00000 -3.36908491e+00 1.33546159e+00 1.72284075e+00 2.16927501e+02 1.11255583e+01 2.07989174e+02 -4.82142919e+00 1.82308131e+00 1.60352219e+02 -10.3385 -7.0993 0.0002 0.0003 0.0007 2.2366 11.8062 25.6751 32.8938 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5960 25.5743 32.8335 37.9042 51.4369 51.7968 65.1002 72.7413 78.1857 84.3706 89.0401 106.3379 110.4027 142.5137 147.4307 173.9961 187.1304 190.7466 194.2769 218.8493 236.7729 240.0820 261.1854 266.1560 293.0303 295.0082 301.1684 309.9952 342.9683 350.3267 353.7938 380.1095 386.3155 390.0995 419.1116 423.8891 433.0356 449.3770 464.3710 472.9306 525.9214 533.6258 552.0348 557.4088 567.5413 572.4006 592.0226 608.5142 619.8839 625.8823 647.8211 675.2291 701.4415 729.9043 793.9826 797.2056 804.0327 824.1117 857.9240 879.9737 894.4318 917.7191 934.1357 942.9938 946.2345 970.7126 994.9377 996.2752 1009.9486 1017.3996 1044.7583 1048.8185 1056.5918 1064.2615 1073.3149 1074.3390 1085.4900 1092.1027 1096.3388 1107.4183 1123.6119 1125.9663 1164.5875 1192.5049 1214.2459 1222.6799 1242.1188 1246.5125 1255.5667 1273.5350 1285.7238 1286.7384 1290.9994 1303.8827 1305.9074 1321.8968 1327.8547 1338.6731 1340.3743 1345.8828 1355.8855 1373.7660 1378.1426 1383.4975 1392.2257 1398.6568 1404.8177 1431.7581 1448.7231 1450.1379 1452.8576 1462.4972 1467.9016 1471.2389 1501.0065 1604.5383 1624.7956 1689.0532 2951.2895 2952.9828 2998.9556 3001.5595 3007.1726 3025.8570 3029.8579 3035.1162 3037.8294 3043.4440 3098.4846 3101.1927 3106.3863 3107.7231 3107.8011 3123.8528 3185.3630 3480.1843 3495.6827 3531.9151 3534.5119 3539.4419 3564.3422 6.5813 5.5003 4.3404 6.0329 4.9208 6.7971 3.0695 2.1170 6.2079 4.8772 2.4053 6.4975 5.5851 5.2546 4.8501 5.4486 4.1627 2.2150 2.1132 3.1516 6.6373 4.3728 4.2296 3.6753 2.0991 2.0037 2.9179 1.7768 5.0943 3.6853 2.4658 3.6277 2.6699 5.2138 3.3958 4.0368 3.0990 2.8612 1.5548 4.3489 2.2877 3.2540 2.2574 1.7346 1.7791 3.0684 1.9593 2.3118 3.6753 4.4778 3.6250 4.2071 4.2792 6.9705 3.2528 2.7681 1.3271 3.6027 3.4733 3.0956 4.7881 3.3029 3.8408 4.2552 3.1989 4.1644 4.7317 1.6774 4.2354 2.0425 1.6670 2.3476 3.7115 2.5089 2.5702 2.5839 1.9033 2.2820 2.4471 3.6281 3.6286 2.7873 2.5334 1.3076 1.2496 1.2416 1.5106 1.2311 1.2694 1.5737 1.2807 1.4688 1.3523 1.4799 1.2667 1.2215 1.5664 1.3313 1.1994 1.3281 1.2449 1.9409 1.2866 1.2668 1.2277 1.5516 1.5982 1.3741 1.0497 1.0957 1.1024 1.0525 1.1060 1.0712 2.0116 4.6537 9.2992 10.5020 1.0838 1.0824 1.0342 1.0362 1.0840 1.0617 1.0858 1.0851 1.0847 1.0575 1.1022 1.0985 1.1005 1.1013 1.1006 1.1089 1.0680 1.0650 1.0648 1.0650 1.0648 1.0775 1.0663 0.0005 0.0021 0.0028 0.0051 0.0077 0.0107 0.0077 0.0066 0.0224 0.0205 0.0112 0.0433 0.0401 0.0629 0.0621 0.0972 0.0859 0.0475 0.0470 0.0889 0.2192 0.1485 0.1700 0.1534 0.1062 0.1027 0.1559 0.1006 0.3531 0.2665 0.1818 0.3088 0.2348 0.4675 0.3514 0.4274 0.3424 0.3404 0.1975 0.5731 0.3728 0.5459 0.4053 0.3175 0.3376 0.5923 0.4046 0.5044 0.8321 1.0335 0.8963 1.1302 1.2405 2.1880 1.2082 1.0365 0.5055 1.4416 1.5062 1.4123 2.2569 1.6390 1.9747 2.2294 1.6875 2.3120 2.7597 0.9810 2.5453 1.2457 1.0720 1.5215 2.4413 1.6743 1.7445 1.7572 1.3214 1.6036 1.7329 2.6215 2.6991 2.0820 2.0244 1.0956 1.0855 1.0936 1.3732 1.1270 1.1790 1.5038 1.2474 1.4329 1.3280 1.4824 1.2728 1.2576 1.6272 1.4056 1.2696 1.4174 1.3484 2.1581 1.4397 1.4287 1.4020 1.7884 1.8584 1.6596 1.2981 1.3575 1.3709 1.3264 1.4041 1.3662 2.6702 7.0590 14.4641 17.6526 5.5616 5.5612 5.4801 5.5003 5.7755 5.7270 5.8727 5.8896 5.8978 5.7711 6.2347 6.2243 6.2569 6.2667 6.2632 6.3754 6.3848 7.5999 7.6664 7.8276 7.8374 7.9528 7.9818 0.1958 0.4238 1.2965 0.8327 3.0657 4.9634 0.2765 0.1791 2.6268 6.6350 0.5374 7.9555 0.5055 2.8433 4.1426 6.7838 0.3258 1.3251 1.6742 3.2493 9.8115 3.7355 10.2630 2.7741 48.4666 64.5291 29.9415 88.8645 16.5897 19.2355 70.9231 13.6025 8.9149 15.6706 9.2124 6.9836 2.2263 46.2580 126.6863 15.8258 80.4257 1.2194 37.3829 71.4129 65.5235 65.0048 53.9924 42.4005 138.2882 8.0189 15.2889 25.6707 17.5247 31.6626 12.3387 60.6924 143.9157 9.5625 122.3496 8.4128 62.8364 9.4561 87.2907 74.2700 29.9959 141.2732 32.2396 7.6949 82.3702 56.3213 9.6100 20.0193 52.8595 73.6036 88.8228 59.1341 130.2535 80.8252 49.0680 35.8261 24.7959 3.1325 154.3217 0.8656 40.6118 30.4626 93.1723 18.6158 34.5409 80.7150 1.3656 3.6409 12.5054 34.5815 1.5280 1.5400 18.0662 1.0215 40.6446 6.5305 21.9825 40.3281 23.2800 32.2696 62.2959 12.0557 9.5100 111.8943 13.8880 13.4621 10.3133 18.8678 29.1318 21.9338 230.3108 181.6911 138.6930 206.8977 28.8850 18.7318 11.4414 8.2511 14.4121 12.3696 6.8601 18.0797 10.9933 26.8291 8.1031 7.4847 25.0330 25.9461 14.3231 10.9427 454.9324 19.9744 80.2578 12.8723 66.4733 25.3823 6.8402 8 8 8 8 8 8 8 8 8 8 8 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 -0.04 -0.01 -0.05 -0.03 0.03 0.12 -0.04 -0.07 -0.11 0.03 -0.01 0.07 -0.02 -0.07 -0.11 -0.04 0.02 0.00 -0.06 0.01 -0.01 -0.17 0.06 0.05 0.00 -0.06 -0.12 0.16 0.03 0.04 0.19 0.14 0.26 0.05 -0.03 -0.03 -0.01 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