Gaussian 09 GINC-KIMIK2068 CBGUSER 000264839 EM64L-G09RevD.01 5-Mar-2018 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 242.1686999999999 0 1 AuxInfo=1/0/N:19,16,8,10,6,12,7,13,9,15,11,14,18,17,5,4,3,2,1/CRV:13.3,14.3,15.2,18.1/rA:46OO1NNN2CCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;;s6;s6;s7;s8;s3s9;s10;s12;s3;s13;s3;s4s14;s5s15s17;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s19;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7917.inp" -scrdir="/scratch/" chk=000264839.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264839 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 19 19 19 4 46 5 11 14 16 17 45 18 7 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 30 31 13 32 33 15 34 35 17 36 37 18 38 39 19 40 41 18 42 43 44 1.4229 1.0116 1.1925 1.5015 1.5006 1.5021 1.436 1.0343 1.444 1.5335 1.5352 1.1096 1.1065 1.5342 1.1051 1.1164 1.537 1.1086 1.1078 1.5395 1.1076 1.1088 1.5373 1.1081 1.1068 1.1141 1.1111 1.5341 1.107 1.1066 1.5358 1.1059 1.1186 1.5138 1.1193 1.1145 1.5028 1.1133 1.1089 1.529 1.111 1.1158 1.3679 1.0996 1.0949 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 11 11 14 1 1 17 2 7 7 7 8 8 20 6 6 6 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 3 3 3 9 9 30 10 10 10 13 13 32 12 12 12 15 15 34 3 3 3 17 17 36 13 13 13 18 18 38 3 3 3 19 19 40 4 4 14 5 5 15 16 16 16 42 42 43 1 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 46 14 16 16 17 45 45 18 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 9 30 31 30 31 31 13 32 33 32 33 33 15 34 35 34 35 35 17 36 37 36 37 37 18 38 39 38 39 39 19 40 41 40 41 41 14 18 18 15 17 17 42 43 44 43 44 44 103.3742 111.6083 111.434 110.2138 111.2897 103.9477 114.9133 119.4349 112.9353 109.2163 110.0171 109.3734 109.037 106.0266 113.1235 110.1172 108.5478 109.506 108.7995 106.519 115.105 108.479 109.4067 109.0516 108.6658 105.722 113.7019 110.0092 108.7942 108.3622 109.7493 105.9373 114.1397 108.2844 109.5623 109.0098 110.2122 105.2314 111.298 108.2362 112.6971 108.6014 109.8052 105.9749 112.2151 109.8545 109.728 110.2447 109.536 105.0135 113.3796 109.6097 109.7073 109.0546 109.2508 105.5388 111.3544 107.3049 112.769 108.3491 110.3648 106.4348 112.9582 109.6909 109.119 108.9438 110.0585 105.8227 110.3458 113.0086 107.5492 110.311 108.9343 106.5103 115.43 119.7892 124.0404 119.342 116.405 124.2407 110.8167 112.3505 110.9388 107.1518 107.6788 107.6933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46 46 14 14 14 16 16 16 11 11 11 16 16 16 11 11 11 14 14 14 1 1 45 45 2 2 8 8 8 20 20 20 21 21 21 7 7 7 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 10 10 10 32 32 32 33 33 33 12 12 12 34 34 34 35 35 35 3 3 36 36 37 37 13 13 38 38 39 39 3 3 3 40 40 40 41 41 41 4 4 14 14 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 4 4 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 18 18 18 18 17 45 9 30 31 9 30 31 17 36 37 17 36 37 19 40 41 19 40 41 14 18 14 18 15 17 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 3 30 31 3 30 31 3 30 31 13 32 33 13 32 33 13 32 33 15 34 35 15 34 35 15 34 35 18 38 39 18 38 39 18 38 39 4 18 4 18 4 18 5 17 5 17 5 17 42 43 44 42 43 44 42 43 44 5 15 5 15 115.9502 -119.8131 166.7942 47.5248 -69.3408 -69.512 171.2187 54.3531 -61.0494 -179.4641 63.6542 174.5696 56.1549 -60.7268 162.8581 -73.1083 44.1572 -72.6606 51.373 168.6385 -38.8098 150.6518 -156.5992 32.8624 -9.4433 171.7779 -175.007 -52.1136 64.1369 63.0591 -174.0475 -57.797 -52.927 69.9664 -173.7831 -59.9866 177.5576 62.6825 61.8589 -60.5969 -175.4719 177.3847 54.9289 -59.9462 -66.2901 55.4461 171.0794 170.4782 -67.7856 47.8477 54.4232 176.1594 -68.2073 -57.3473 -178.9484 66.7809 64.8007 -56.8003 -171.071 179.5879 57.9869 -56.2838 -56.856 62.1954 177.6532 -179.5027 -60.4513 55.0065 65.2476 -175.701 -60.2432 99.7841 -23.2316 -138.1978 -139.0159 97.9684 -16.9977 -23.995 -147.0107 98.0231 -165.6581 72.2287 -43.2195 -42.8625 -164.9757 79.5762 72.2144 -49.8988 -165.347 73.55 -48.1899 -163.6931 -164.0284 74.2317 -41.2714 -49.1415 -170.8814 73.6155 114.4911 -75.4227 -127.7231 42.3631 -11.5512 158.5351 -93.3563 85.3205 28.8036 -152.5196 144.4117 -36.9115 -46.6581 73.1732 -166.2184 -172.2331 -52.4018 68.2067 71.194 -168.9747 -48.3662 -14.6457 166.642 175.675 -3.0372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 265 276 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 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 70605 LenC2= 13237 LenP2D= 42517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.61D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00264 0.00285 0.00298 0.00339 0.00355 0.00378 0.00419 0.00564 0.00861 0.00937 0.00989 0.01176 0.01257 0.01516 0.01743 0.02049 0.02279 0.02526 0.02923 0.03129 0.03296 0.03358 0.03469 0.03657 0.03720 0.03846 0.04009 0.04427 0.04463 0.04594 0.04728 0.04752 0.04818 0.04841 0.04967 0.05163 0.05361 0.05395 0.05647 0.05685 0.05705 0.06586 0.06792 0.07875 0.08355 0.08444 0.08520 0.08610 0.08647 0.08671 0.08742 0.08821 0.09515 0.09569 0.09627 0.09674 0.10233 0.12297 0.12306 0.12374 0.12595 0.12805 0.12884 0.12984 0.13410 0.13645 0.13930 0.15945 0.15977 0.16015 0.16129 0.16666 0.17260 0.18620 0.19113 0.21055 0.21857 0.22023 0.22087 0.22616 0.23435 0.23634 0.25015 0.25249 0.25660 0.26525 0.28337 0.28507 0.28650 0.28872 0.28926 0.28994 0.29375 0.29404 0.30155 0.30381 0.31612 0.31656 0.31868 0.31922 0.32029 0.32045 0.32151 0.32247 0.32388 0.32456 0.32574 0.32652 0.32714 0.32741 0.32774 0.32798 0.32814 0.32852 0.32904 0.32956 0.32972 0.33000 0.33027 0.33121 0.33186 0.33735 0.34088 0.34239 0.34278 0.34813 0.38215 0.41196 0.45716 0.46232 0.49911 0.79002 RFO step: Lambda=-2.98195872D-07. 1 2 3 0.00172152 0.00000149 0.00000000 0.00000101 0.00000030 0.00000030 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 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 2.77289 1.88089 2.46194 2.82315 2.81268 2.81609 2.61424 1.97511 2.67012 2.92094 2.92886 2.09185 2.09850 2.92671 2.09733 2.09058 2.93778 2.09669 2.09867 2.92471 2.09721 2.09456 2.94454 2.09384 2.09641 2.08629 2.11603 2.92717 2.09158 2.09269 2.94314 2.09758 2.08809 2.86819 2.08898 2.11114 2.85821 2.09534 2.09294 2.91225 2.11972 2.08509 2.68200 2.08672 2.08837 2.08881 1.81366 1.94766 1.96470 1.94272 2.03856 1.98327 1.96155 2.05046 2.00113 1.91281 1.89491 1.90075 1.89584 1.85258 1.98149 1.90185 1.91636 1.89767 1.90172 1.86084 2.01869 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0.00026 0.00021 0.00018 0.00013 0.00022 0.00017 -0.00043 -0.00061 -0.00051 -0.00068 -0.00016 -0.00034 0.00028 0.00021 0.00017 0.00010 0.00003 -0.00001 0.00017 0.00011 0.00007 -0.00074 -0.00059 -0.00066 -0.00051 2.77274 1.88101 2.46203 2.82312 2.81279 2.81605 2.61405 1.97551 2.67015 2.92086 2.92879 2.09178 2.09850 2.92674 2.09729 2.09059 2.93775 2.09671 2.09857 2.92466 2.09724 2.09453 2.94468 2.09383 2.09632 2.08625 2.11609 2.92711 2.09154 2.09266 2.94316 2.09759 2.08812 2.86796 2.08905 2.11127 2.85795 2.09531 2.09294 2.91234 2.11978 2.08514 2.68217 2.08668 2.08829 2.08876 1.81413 1.94780 1.96455 1.94257 2.03872 1.98323 1.96123 2.05049 2.00120 1.91296 1.89484 1.90056 1.89586 1.85258 1.98151 1.90179 1.91648 1.89775 1.90147 1.86093 2.01868 1.88992 1.90389 1.88353 1.90420 1.85685 2.00822 1.90771 1.91005 1.86080 1.92499 1.84438 1.98689 1.87849 1.91675 1.92055 1.90970 1.84604 1.99721 1.87272 1.93452 1.90375 1.89940 1.85024 1.96770 1.90633 1.92952 1.91564 1.90137 1.83888 1.99634 1.89935 1.92348 1.89183 1.87828 1.87034 1.99354 1.87961 1.95040 1.86458 1.89336 1.87700 1.99151 1.90972 1.90020 1.86185 1.91417 1.88341 1.98980 1.94031 1.86626 1.91439 1.88738 1.85977 2.06645 2.02934 2.17889 2.13502 1.94957 2.19839 1.92540 1.97169 1.91526 1.89104 1.89067 1.86726 2.25191 -1.70372 2.95282 0.83814 -1.17457 -1.13150 3.03700 1.02429 -1.14143 3.07394 1.01618 2.93087 0.86305 -1.19471 2.92789 -1.18047 0.84294 -1.15361 1.02121 3.04462 -0.68192 2.59259 -3.01926 0.25525 -0.08578 3.03513 -3.12480 -1.00711 1.02518 1.01505 3.13274 -1.11816 -1.00137 1.11632 -3.13458 -1.19236 2.97525 0.96131 0.95765 -1.15793 3.11132 2.96796 0.85239 -1.16155 -1.08049 1.01193 3.02410 3.08274 -1.10803 0.90415 1.06102 -3.12975 -1.11757 -0.98802 -3.12158 1.15992 1.13099 -1.00257 -3.00426 -3.14153 1.00810 -0.99359 -0.94471 1.15279 -3.11925 -3.06282 -0.96532 1.04583 1.22605 -2.95964 -0.94849 1.83778 -0.29677 -2.31244 -2.33520 1.81345 -0.20222 -0.31401 -2.44855 1.81896 -2.89273 1.27217 -0.77401 -0.76344 -2.88171 1.35528 1.24172 -0.87656 -2.92275 1.19790 -0.88621 -2.94080 -2.96288 1.23620 -0.81839 -0.94551 -3.02962 1.19898 2.04084 -1.24605 -2.16600 0.83030 -0.14718 2.84912 -1.68520 1.48014 0.42573 -2.69211 2.46112 -0.65673 -0.89881 1.22063 -2.98063 -3.08741 -0.96798 1.11395 1.17416 -2.98959 -0.90766 -0.25974 2.86025 3.02437 -0.13882 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000023 0.009385 0.001721 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.469290e-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 1 1 2 3 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 19 19 19 4 46 5 11 14 16 17 45 18 7 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 30 31 13 32 33 15 34 35 17 36 37 18 38 39 19 40 41 18 42 43 44 1.4673 0.9953 1.3028 1.4939 1.4884 1.4902 1.3834 1.0452 1.413 1.5457 1.5499 1.107 1.1105 1.5487 1.1099 1.1063 1.5546 1.1095 1.1106 1.5477 1.1098 1.1084 1.5582 1.108 1.1094 1.104 1.1198 1.549 1.1068 1.1074 1.5574 1.11 1.105 1.5178 1.1054 1.1172 1.5125 1.1088 1.1075 1.5411 1.1217 1.1034 1.4193 1.1042 1.1051 1.1053 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 4 11 11 14 1 1 17 2 7 7 7 8 8 20 6 6 6 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 3 3 3 9 9 30 10 10 10 13 13 32 12 12 12 15 15 34 3 3 3 17 17 36 13 13 13 18 18 38 3 3 3 19 19 40 4 4 14 5 5 15 16 16 16 42 42 43 1 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 46 14 16 16 17 45 45 18 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 9 30 31 30 31 31 13 32 33 32 33 33 15 34 35 34 35 35 17 36 37 36 37 37 18 38 39 38 39 39 19 40 41 40 41 41 14 18 18 15 17 17 42 43 44 43 44 44 103.9149 111.5929 112.5691 111.3097 116.8011 113.6327 112.3885 117.483 114.6564 109.596 108.5702 108.9049 108.6235 106.1451 113.5309 108.968 109.7991 108.7282 108.9604 106.6183 115.6622 108.2843 109.0849 107.9234 109.1004 106.3873 115.0663 109.295 109.441 106.6151 110.2994 105.6717 113.8399 107.6285 109.8204 110.0384 109.4242 105.7671 114.4418 107.2936 110.8389 109.0685 108.8317 106.0096 112.739 109.2164 110.5608 109.7486 108.9558 105.3564 114.3844 108.8297 110.1879 108.402 107.6173 107.1669 114.2002 107.7026 111.7595 106.8416 108.4809 107.5389 114.1079 109.4225 108.882 106.6728 109.6766 107.8949 114.0098 111.1659 106.9324 109.68 108.1383 106.5639 118.3989 116.2449 124.8697 122.3457 111.6914 125.9508 110.3216 112.9719 109.7317 108.348 108.3226 106.9895 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 46 46 14 14 14 16 16 16 11 11 11 16 16 16 11 11 11 14 14 14 1 1 45 45 2 2 8 8 8 20 20 20 21 21 21 7 7 7 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 10 10 10 32 32 32 33 33 33 12 12 12 34 34 34 35 35 35 3 3 36 36 37 37 13 13 38 38 39 39 3 3 3 40 40 40 41 41 41 4 4 14 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 4 4 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 18 18 18 17 45 9 30 31 9 30 31 17 36 37 17 36 37 19 40 41 19 40 41 14 18 14 18 15 17 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 3 30 31 3 30 31 3 30 31 13 32 33 13 32 33 13 32 33 15 34 35 15 34 35 15 34 35 18 38 39 18 38 39 18 38 39 4 18 4 18 4 18 5 17 5 17 5 17 42 43 44 42 43 44 42 43 44 5 15 5 129.031 -97.5893 169.1439 47.989 -67.3253 -64.8586 173.9864 58.6721 -65.376 176.1419 58.237 167.9369 49.4549 -68.4501 167.8975 -67.5053 48.4353 -65.9522 58.645 174.5855 -39.0991 148.5093 -173.0326 14.5758 -4.9391 173.867 -179.0146 -57.684 58.749 58.1768 179.5073 -64.0596 -57.3531 63.9774 -179.5895 -68.296 170.484 55.097 54.8844 -66.3355 178.2775 170.0717 48.8517 -66.5353 -61.9062 57.975 173.2571 176.6291 -63.4897 51.7924 60.7939 -179.3249 -64.0428 -56.6299 -178.8712 66.4454 64.784 -57.4573 -172.1406 -180.0148 57.7439 -56.9394 -54.1605 66.0113 -178.762 -175.5094 -55.3377 59.889 70.2267 -169.6016 -54.3748 105.2708 -17.0102 -132.4949 -133.8255 103.8935 -11.5912 -18.0206 -140.3016 104.2137 -165.6849 72.9309 -44.3042 -43.7037 -165.0879 77.677 71.1822 -50.2021 -167.4371 68.6226 -50.7885 -168.4949 -169.7581 70.8308 -46.8755 -54.1624 -173.5735 68.7201 116.9167 -71.4055 -124.1128 47.5649 -8.4451 163.2327 -96.5301 84.8403 24.4217 -154.2078 141.0208 -37.6087 -51.5138 69.9246 -170.7871 -176.9014 -55.463 63.8253 67.2645 -171.2971 -52.0089 -14.8398 163.9141 173.3212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.1686999999999 AuxInfo=1/0/N:19,16,8,10,6,12,7,13,9,15,11,14,18,17,5,4,3,2,1/CRV:13.3,14.3,15.2,18.1/rA:46OO1NNN2CCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;;s6;s6;s7;s8;s3s9;s10;s12;s3;s13;s3;s4s14;s5s15s17;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s19;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.189157 0.000000 3.438407 5.393711 0.000000 1.422885 3.911418 3.507633 0.000000 3.998261 1.192535 4.474673 2.743041 0.000000 5.093557 4.999134 3.735830 5.010301 4.476968 0.000000 5.240387 5.919465 3.013320 5.347224 5.293894 1.533454 0.000000 6.410074 5.046944 4.886679 6.092202 4.881981 1.535241 2.557984 0.000000 4.423773 6.496429 2.510721 4.905106 5.637572 2.559909 1.534215 3.929446 0.000000 6.841618 4.700726 4.863190 6.290596 4.745022 2.592605 3.117846 1.536991 4.571522 0.000000 3.002503 5.746944 1.501505 3.511249 4.735946 3.157314 2.573459 4.590320 1.539484 5.038140 0.000000 6.141755 3.323418 4.462263 5.331963 3.470916 3.119597 3.723118 2.580329 4.909347 1.537267 4.895517 0.000000 5.471860 3.591947 3.317388 4.691671 3.418439 3.456657 3.520285 3.493013 4.412941 2.549515 4.140943 1.534120 0.000000 2.752444 4.815906 1.500598 2.494135 3.827109 4.664461 4.304811 5.746302 3.837890 5.613214 2.483104 4.818059 3.607378 0.000000 4.881582 2.786338 3.451034 3.830967 2.543664 4.427748 4.609973 4.686406 5.151233 3.914664 4.415292 2.565578 1.535819 3.061647 0.000000 4.527880 6.760744 1.502073 4.772458 5.891534 4.835363 3.728359 5.916690 3.068921 5.784076 2.481754 5.544939 4.268135 2.462854 4.500906 0.000000 2.360183 3.472667 2.489544 1.436004 2.390183 4.311679 4.472174 5.277689 4.268696 5.222361 2.969180 4.220144 3.356134 1.513823 2.538320 3.813226 0.000000 3.583213 2.280267 3.229045 2.425915 1.443957 4.170833 4.579162 4.759468 4.823939 4.452296 3.825617 3.201778 2.533341 2.545814 1.502831 4.558895 1.367907 0.000000 5.611962 6.903665 2.488186 5.541054 6.219722 5.588941 4.503803 6.373716 4.275456 5.866684 3.808764 5.513373 4.074754 3.057524 4.283856 1.528993 4.362750 4.794536 0.000000 4.239534 4.036308 3.293285 3.986270 3.408404 1.109582 2.168571 2.172165 2.829282 2.861599 2.838022 2.798436 2.995838 3.914033 3.640024 4.618058 3.321783 3.152967 5.362339 0.000000 5.194349 5.608861 4.390441 5.315901 5.028729 1.106489 2.176556 2.165515 2.761678 3.526093 3.461268 4.109679 4.525262 5.294395 5.375769 5.472594 4.886952 4.899549 6.413246 1.770143 0.000000 6.278363 6.847934 3.960518 6.444942 6.308180 2.176807 1.105118 2.753746 2.169647 3.365922 3.511308 4.331168 4.282774 5.331616 5.530054 4.403821 5.571409 5.629684 5.086901 3.087089 2.583248 0.000000 5.370009 5.596924 2.605781 5.275753 5.046475 2.164950 1.116416 2.828098 2.168903 2.792886 2.772150 3.189416 2.677658 3.868048 3.861850 3.229919 4.164854 4.137064 3.680005 2.472978 3.087033 1.780245 0.000000 6.593125 4.749060 5.596143 6.188997 4.713144 2.159834 3.498318 1.108608 4.713192 2.168811 5.213881 2.864042 4.043103 6.265526 5.019021 6.765312 5.546930 4.922639 7.260299 2.490823 2.446866 3.762115 3.826489 0.000000 7.254914 6.143112 5.566403 7.066661 5.986063 2.171273 2.826006 1.107809 4.215990 2.163208 5.174737 3.516476 4.376986 6.590527 5.682313 6.423589 6.260429 5.821175 6.892779 3.086640 2.493579 2.570739 3.242243 1.766868 0.000000 4.595622 6.985194 3.453477 5.260495 6.102046 2.781073 2.177961 4.192163 1.107607 5.137654 2.161277 5.581785 5.294741 4.627614 5.999294 4.041631 4.886215 5.488890 5.337474 3.154126 2.521931 2.560663 3.092159 4.828054 4.358166 0.000000 5.124437 7.401755 2.805854 5.683230 6.551415 3.497654 2.163163 4.708305 1.108773 5.195434 2.180127 5.615853 4.961436 4.240569 5.750487 2.776766 4.978439 5.592698 3.958011 3.855269 3.736925 2.414303 2.542233 5.599996 4.843977 1.769350 0.000000 7.869746 5.188156 5.957332 7.253064 5.446414 3.520812 4.116228 2.158464 5.609058 1.108122 6.138909 2.168149 3.391599 6.665817 4.686380 6.837723 6.208901 5.316667 6.816903 3.842829 4.315697 4.185029 3.830628 2.458566 2.460042 6.112275 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0.39145 0.12177 0.17673 1.16001 0.82991 0.92503 0.77004 0.78665 0.90203 1.13890 0.23064 -0.00023 0.29123 1.17427 0.81421 0.72308 0.62017 0.90875 0.86580 0.89213 0.18986 0.04774 0.15701 1.17427 0.81421 0.72257 0.62245 0.90458 0.85751 0.90341 0.15206 0.03967 0.15303 1.17431 0.81420 0.72485 0.62559 0.90409 0.87854 0.87232 0.19148 0.12634 0.11541 1.17429 0.81415 0.72197 0.64640 0.86327 0.88670 0.91121 0.09808 0.12172 0.22600 1.17428 0.81423 0.72282 0.63586 0.87262 0.91415 0.87590 0.10706 0.16966 0.10991 1.17434 0.81416 0.73084 0.63733 0.89288 0.93656 0.79463 0.05654 0.22289 0.06720 1.17427 0.81419 0.72327 0.61978 0.87174 0.88508 0.91047 0.08132 0.15120 0.16563 1.17429 0.81412 0.72430 0.63519 0.84586 0.90952 0.90671 0.08668 0.15001 0.17932 1.17429 0.81409 0.72766 0.68589 0.80942 0.90465 0.93212 0.04743 0.15803 0.16855 1.17421 0.81417 0.71799 0.68111 0.88472 0.93925 0.86887 0.09592 0.16016 0.16011 1.17434 0.81421 0.73307 0.61223 0.92881 0.84883 0.84857 0.17867 0.12604 0.03849 1.17451 0.81374 0.77164 0.38716 0.76219 0.95523 0.80615 0.09687 -0.04429 0.01386 1.17436 0.81375 0.75845 0.41274 0.84329 0.88118 0.85972 0.22239 0.00125 0.02931 1.17421 0.81431 0.72638 0.68585 0.92308 0.92696 0.87463 0.23208 0.22882 0.13460 0.51681 0.26007 0.51584 0.29310 0.51633 0.29025 0.51182 0.27954 0.51526 0.28064 0.51570 0.29494 0.51288 0.28379 0.51720 0.28767 0.51618 0.29043 0.51727 0.27681 0.51483 0.24452 0.51499 0.29492 0.51673 0.26446 0.51631 0.27960 0.51750 0.27723 0.50733 0.22810 0.50803 0.27690 0.51101 0.29528 0.50458 0.26981 0.51326 0.29379 0.51510 0.29799 0.51358 0.26870 0.51074 0.24480 0.51758 0.26815 0.51336 0.26373 0.48529 0.19263 0.47528 0.15623 0.2047 -5.3444 1.0005 5.4411 -116.5380 -119.6246 -115.1724 12.1522 0.5186 2.3491 0.5737 -2.5129 1.9392 12.1522 0.5186 2.3491 -51.8367 -57.3791 -4.4929 -7.8342 -39.6241 -10.8239 -22.5697 -4.0326 5.7365 -15.9756 -2510.2893 -2800.5410 -1363.4839 6.1475 10.1118 63.8960 125.6751 -16.0985 71.1004 -867.6397 -612.6005 -678.9528 72.8690 9.4350 -16.5823 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.1686999999999 AuxInfo=1/0/N:19,16,8,10,6,12,7,13,9,15,11,14,18,17,5,4,3,2,1/CRV:13.3,14.3,15.2,18.1/rA:46OO1NNN2CCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;;s6;s6;s7;s8;s3s9;s10;s12;s3;s13;s3;s4s14;s5s15s17;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s19;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.156519 0.000000 3.661739 5.491640 0.000000 1.467349 3.856105 3.546946 0.000000 3.863872 1.302802 4.473781 2.575448 0.000000 5.278572 5.205841 3.711867 5.131871 4.659265 0.000000 5.512318 6.227033 3.089846 5.533481 5.543452 1.545694 0.000000 6.575879 5.262889 4.868573 6.191552 5.094081 1.549885 2.605787 0.000000 4.662334 6.701439 2.557466 5.038561 5.764452 2.588296 1.548747 3.987414 0.000000 6.986060 4.864487 4.860889 6.326548 4.908278 2.627899 3.272028 1.554608 4.689910 0.000000 3.265757 5.888228 1.493948 3.634042 4.789384 3.172342 2.612471 4.616866 1.547690 5.082111 0.000000 6.217487 3.432810 4.473680 5.303750 3.579796 3.153889 3.918195 2.608236 5.031277 1.558184 4.938283 0.000000 5.675575 3.675787 3.441222 4.722882 3.502676 3.605265 3.854680 3.590355 4.677479 2.587120 4.313191 1.548990 0.000000 2.905078 4.906895 1.488407 2.492928 3.796559 4.667601 4.400440 5.757529 3.863197 5.626357 2.466545 4.840587 3.708521 0.000000 5.013286 2.827994 3.573248 3.805073 2.563387 4.568496 4.914303 4.798190 5.377416 3.979422 4.568026 2.610939 1.557443 3.179607 0.000000 4.823308 6.810473 1.490213 4.830016 5.853322 4.744049 3.708709 5.806936 3.091164 5.677797 2.482239 5.473158 4.281048 2.459309 4.539827 0.000000 2.428468 3.542758 2.524108 1.383395 2.343745 4.428751 4.677865 5.389437 4.391877 5.299052 3.053065 4.265670 3.455251 1.517779 2.611980 3.825828 0.000000 3.649930 2.322237 3.290962 2.380023 1.412967 4.305708 4.829496 4.877026 4.991146 4.517209 3.940596 3.224785 2.576359 2.604033 1.512499 4.568608 1.419252 0.000000 5.851106 6.965271 2.542562 5.538483 6.191703 5.595629 4.634189 6.360992 4.408912 5.850348 3.862933 5.522080 4.112979 3.062602 4.324259 1.541096 4.357657 4.794932 0.000000 4.401478 4.233365 3.204808 4.095832 3.582283 1.106960 2.182254 2.176980 2.823084 2.835068 2.817171 2.763209 3.060337 3.871944 3.720442 4.471040 3.410801 3.258505 5.286914 0.000000 5.339349 5.735594 4.378903 5.418527 5.140139 1.110477 2.171542 2.175907 2.801846 3.552577 3.490288 4.099146 4.651694 5.284492 5.479319 5.432898 4.971369 4.989982 6.458903 1.772613 0.000000 6.516473 7.179619 4.087958 6.616953 6.572685 2.176275 1.109860 2.832477 2.175824 3.630739 3.545411 4.613269 4.706112 5.460840 5.902697 4.468096 5.787366 5.905508 5.344969 3.092920 2.519582 0.000000 5.768252 6.062554 2.768399 5.584528 5.452424 2.184367 1.106286 2.852319 2.176207 2.949229 2.863949 3.496092 3.145359 4.093552 4.322148 3.194361 4.514244 4.541611 3.814648 2.544230 3.090999 1.777065 0.000000 6.727586 4.974781 5.582244 6.298512 4.952239 2.170759 3.531037 1.109523 4.752252 2.170136 5.241134 2.871178 4.124121 6.288301 5.126729 6.669491 5.669172 5.048131 7.253760 2.532452 2.415061 3.782791 3.881594 0.000000 7.441911 6.363255 5.537938 7.177158 6.199988 2.181996 2.816058 1.110570 4.261260 2.186340 5.193931 3.551800 4.467668 6.589225 5.788555 6.294037 6.369452 5.936551 6.864299 3.091264 2.543920 2.588440 3.144070 1.777551 0.000000 4.742790 7.119714 3.468538 5.338230 6.161041 2.818700 2.183153 4.266696 1.109798 5.260616 2.146922 5.669406 5.525065 4.600549 6.171755 4.084391 4.946009 5.595541 5.473014 3.147427 2.575173 2.525914 3.091720 4.864025 4.453613 0.000000 5.379755 7.642775 2.911737 5.825214 6.700071 3.530974 2.184002 4.782111 1.108394 5.360320 2.194116 5.797940 5.287900 4.306112 6.035857 2.879565 5.123511 5.794002 4.190155 3.854289 3.776914 2.451404 2.532792 5.650101 4.894998 1.767695 0.000000 8.003199 5.360193 5.958177 7.288698 5.629796 3.546432 4.243499 2.165137 5.716801 1.108015 6.180173 2.199726 3.408546 6.687316 4.746353 6.729852 6.290725 5.383839 6.801014 3.827089 4.329176 4.420337 3.948947 2.451595 2.472267 6.227440 6.355646 0.000000 7.236204 5.580223 4.582389 6.638459 5.503692 2.940370 3.022269 2.194781 4.453700 1.109370 4.954273 2.192798 2.583170 5.512683 4.127745 5.129784 5.483098 4.844976 5.175091 3.261550 3.954004 3.282880 2.411503 3.090217 2.501755 5.177134 4.920319 1.768167 0.000000 2.617582 5.115667 2.105071 2.929483 3.987121 2.887362 2.905748 4.336510 2.175004 4.909861 1.104017 4.609131 4.208537 2.586522 4.307201 3.409031 2.576538 3.402130 4.641777 2.273609 3.072058 3.899227 3.298227 4.748488 5.056071 2.431313 3.092026 5.979373 5.025584 0.000000 3.092085 6.683671 2.162390 3.842294 5.494448 4.180504 3.555964 5.672480 2.183575 6.198745 1.119753 6.032870 5.342422 2.801363 5.433711 2.750222 3.554226 4.685327 4.242791 3.848972 4.320277 4.350308 3.860619 6.259640 6.195455 2.465863 2.486221 7.294503 6.047722 1.776118 0.000000 5.565494 2.732936 4.486361 4.668282 2.819773 2.910992 3.996618 2.603598 4.941105 2.188208 4.719467 1.106816 2.187011 4.703665 2.746832 5.702133 3.850990 2.822099 5.975437 2.288780 3.662731 4.774906 3.842122 2.539420 3.685206 5.415871 5.853531 2.828108 3.019956 4.159390 5.769226 0.000000 7.040001 3.415268 5.441565 5.987942 3.933313 4.196357 4.993411 3.423737 6.135865 2.205969 6.003044 1.107402 2.177186 5.657918 2.943118 6.390792 4.987578 3.758502 6.255010 3.814967 5.086458 5.622548 4.522031 3.490260 4.273910 6.772052 6.881502 2.336211 2.840143 5.644342 7.084007 1.760841 0.000000 6.641566 4.487902 4.068377 5.675087 4.466533 4.419883 4.453162 4.205542 5.353928 2.929230 5.100721 2.177460 1.109994 4.387447 2.179263 4.582629 4.354877 3.500848 4.062491 4.044757 5.511232 5.166290 3.559991 4.825118 4.922756 6.285226 5.798576 3.540380 2.628220 5.157460 6.101431 3.083515 2.435415 0.000000 5.190640 4.325716 2.491618 4.479751 3.843695 3.023630 2.943757 3.381590 3.645082 2.724275 3.342264 2.191269 1.104968 3.103376 2.165245 3.307344 3.183211 2.758797 3.378496 2.569388 4.078489 3.855078 2.190159 4.106496 4.172946 4.561532 4.199348 3.734621 2.490627 3.418610 4.380595 2.647524 3.088226 1.782432 0.000000 3.852222 5.068377 2.106650 3.205389 4.127097 5.347904 5.014725 6.250458 4.655942 5.849203 3.405167 4.958589 3.605280 1.105440 2.924949 2.595016 2.120818 2.798635 2.591634 4.575057 6.097968 6.042296 4.483782 6.828363 7.081788 5.510356 4.971837 6.854016 5.634489 3.624838 3.762818 5.005939 5.638454 4.050870 3.167307 0.000000 2.508214 5.681228 2.167083 2.540261 4.482580 5.422953 5.085884 6.649558 4.240063 6.657614 2.739108 5.911904 4.823666 1.117166 4.219822 2.814152 2.150975 3.470066 3.588025 4.656217 5.885946 6.103769 4.911335 7.152167 7.445455 4.831471 4.578973 7.733753 6.544037 2.903546 2.608977 5.691469 6.740277 5.494614 4.187667 1.792868 0.000000 5.751699 2.384410 4.676272 4.419424 2.633379 5.272273 5.803386 5.256872 6.383526 4.306880 5.611139 2.793068 2.191707 4.195903 1.108807 5.636143 3.426652 2.116466 5.317975 4.429935 6.153452 6.746235 5.229437 5.418750 6.266554 7.128627 7.084271 4.865290 4.602577 5.248284 6.480768 2.905558 2.702723 2.581133 3.082462 3.888087 5.179389 0.000000 5.213941 3.749380 3.494981 4.055209 3.380088 5.294881 5.359432 5.635827 5.656164 4.766196 4.742671 3.537792 2.183735 2.946935 1.107535 4.172583 2.810738 2.154615 3.678216 4.494463 6.232704 6.344455 4.643699 6.087180 6.557289 6.545706 6.153256 5.551610 4.693759 4.682344 5.486548 3.808155 3.846001 2.415464 2.543624 2.325968 3.924172 1.791863 0.000000 4.728856 7.485364 2.164737 4.971865 6.425060 5.569436 4.536921 6.759446 3.597278 6.738140 2.826146 6.486511 5.288998 2.728042 5.347586 1.121710 4.202054 5.186191 2.190325 5.259060 6.122316 5.257716 4.187226 7.578809 7.241006 4.421627 3.263917 7.806324 6.228531 3.768190 2.629962 6.618684 7.408351 5.627990 4.344937 2.920346 2.617806 6.436159 4.901726 0.000000 5.478727 7.384412 2.096652 5.600237 6.476091 4.474865 3.180135 5.507798 2.608586 5.501982 2.602499 5.606072 4.593116 3.389002 5.168540 1.103381 4.612144 5.257380 2.156651 4.465964 5.119402 3.725445 2.715612 6.458495 5.812937 3.619322 2.101898 6.520835 4.850496 3.639998 2.924866 5.897041 6.573231 4.844456 3.534295 3.630464 3.759634 6.254963 4.933575 1.783638 0.000000 6.195772 6.486835 2.752554 5.699670 5.877812 5.155124 4.302507 5.685852 4.456295 4.985834 4.089208 4.689084 3.292306 3.374022 3.754550 2.185480 4.390663 4.503101 1.104242 4.891748 6.127263 4.988544 3.327614 6.590997 6.186299 5.559338 4.367983 5.869428 4.262263 4.745221 4.716397 5.287301 5.353440 3.073232 2.665168 2.880047 4.157763 4.684171 3.205499 3.110112 2.544932 0.000000 5.706685 6.800054 2.930436 5.272374 6.024104 6.253294 5.467521 7.026080 5.174045 6.440922 4.345060 5.861140 4.357408 2.884607 4.180758 2.219374 4.153840 4.620978 1.105116 5.774165 7.111162 6.277119 4.681800 7.829681 7.643238 6.193029 5.064222 7.382685 5.871473 4.986372 4.628705 6.249343 6.498392 4.316568 3.810282 2.102241 3.305009 5.101499 3.333729 2.540769 3.099560 1.791344 0.000000 6.783419 8.050867 3.476397 6.576894 7.295073 6.373012 5.239249 7.103791 4.978007 6.592403 4.635607 6.422451 5.050459 4.085132 5.368459 2.178761 5.438200 5.898615 1.105349 6.194215 7.212627 5.783968 4.414268 8.063318 7.480036 6.025876 4.526420 7.492733 5.795204 5.527377 4.892960 6.950966 7.134461 4.858259 4.312896 3.620972 4.463688 6.326429 4.685879 2.545979 2.436489 1.791247 1.776777 0.000000 2.115447 3.233099 4.330990 1.045184 2.033059 5.222363 5.895589 6.133003 5.578905 6.302978 4.317078 5.209009 4.894640 3.397759 3.948683 5.702481 2.026730 2.444768 6.370991 4.149536 5.435091 6.956591 6.010672 6.057260 7.164565 5.784029 6.473666 7.175925 6.778923 3.438020 4.633184 4.419522 5.789518 5.899026 4.826533 4.043008 3.574006 4.347231 4.410407 5.939026 6.408145 6.402590 6.129158 7.439244 0.000000 0.995327 5.745839 4.368103 1.961180 4.480875 6.270073 6.448822 7.562939 5.517600 7.925923 4.083694 7.087548 6.462705 3.425701 5.650480 5.373123 3.064583 4.301119 6.331199 5.387968 6.323265 7.447484 6.665679 7.705120 8.434329 5.589732 6.142317 8.940612 8.155561 3.559567 3.731064 6.445892 7.861137 7.384009 6.012671 4.233962 2.778930 6.337920 5.730156 5.111819 6.109770 6.780745 6.052360 7.220141 2.571606 0.000000 0.3520589 0.3436620 0.2536862 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= 240 240 240 240 240 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 70605 LenC2= 13181 LenP2D= 42116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 8.12D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 239 239 239 239 239 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -862.646773655451 -862.793897189725 -0.147123534274 -862.877492147298 -0.083594957572 -860.721399330498 2.156092816799 -862.861431676440 -2.140032345942 -863.043336915501 -0.181905239060 -863.062855850319 -0.019518934818 -863.068329434913 -0.005473584594 -863.071108490999 -0.002779056087 -863.071178480162 -0.000069989163 -863.071183790221 -0.000005310059 -863.071325527518 -0.000141737297 -863.071326580631 -0.000001053113 -863.071325351533 0.000001229098 -863.071326766152 -0.000001414619 -863.071326853105 -0.000000086953 -863.071326854186 -0.000000001080 -863.071326854363 -0.000000000177 -863.071326854409 -0.000000000047 -863.071326854444 -0.000000000035 -863.071326854 20 8.594446334275e+02 -5.308667491297e+03 1.937646397565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200178 IEndB= 200178 NGot= 402653184 MDV= 402529427 LenX= 402529427 LenY= 402469450 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.05504510e-02 -2.10265836e+00 3.93643367e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010167316 -0.047330351 -0.013940268 -0.006088776 0.129614894 0.040933318 -0.005470046 -0.015474004 -0.006618077 0.014839010 0.026892296 0.013782539 0.000371576 -0.136939035 -0.052162648 -0.003012535 0.000280676 -0.000441515 -0.000294150 0.000045452 0.006734875 0.003290356 0.004856052 -0.006359107 0.003357995 -0.005852057 0.000990127 0.006374754 0.007418127 0.002227239 0.000512623 0.008825390 -0.002593573 -0.002623023 0.004845826 0.000861662 0.007499674 -0.007207830 -0.000985678 0.003355408 0.003820190 0.011219809 -0.005843647 -0.001906071 0.011524515 0.009110107 0.010290813 -0.001944691 -0.022345986 -0.019266039 -0.017315537 0.003756374 0.026683934 0.014284132 0.001750630 0.000827791 0.003781673 0.001086222 0.000878652 -0.000514472 0.000941693 -0.001163805 -0.001788687 0.002720542 0.000703302 -0.001392075 0.006244665 -0.004781386 -0.007299792 -0.000758797 0.001360505 0.000454330 0.001788735 -0.001184690 -0.000574984 -0.000340559 -0.000137171 -0.001159565 0.000516549 -0.000924272 -0.001918488 0.001588384 -0.000037717 -0.001275960 -0.000320337 -0.000805403 0.001616431 0.002443927 -0.004910830 0.004954409 -0.001782077 -0.002800555 0.000863639 0.001701071 -0.000423350 -0.000015983 -0.001565988 0.000309636 0.001120003 0.001199867 0.002171288 0.002616305 -0.009971260 0.008331525 0.005974479 0.001964520 -0.000168320 -0.008178143 0.001296530 -0.000184198 -0.001933609 0.000883462 -0.000794790 -0.003547537 0.000038167 -0.000091427 -0.001208847 -0.003455977 -0.002840893 -0.002735226 -0.007847026 0.002094984 0.001884210 0.002308292 0.002390105 -0.001622223 -0.006088518 -0.001167464 0.002920668 0.002261697 -0.004954294 0.004208980 -0.007556365 0.012414575 0.010559866 0.012329553 0.006289938 -0.005986521 0.136939035 0.018727176 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -863.103255176018 -863.103310606227 -0.000055430209 -863.103304888393 0.000005717834 -863.103310080653 -0.000005192261 -863.103312262649 -0.000002181996 -863.103313268757 -0.000001006108 -863.103313287447 -0.000000018690 -863.103313289911 -0.000000002464 -863.103313290013 -0.000000000102 -863.103313289998 0.000000000015 -863.103313290012 -0.000000000014 -863.103313290 11 8.587548929168e+02 -5.257961166572e+03 1.912755186037e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200178 IEndB= 200178 NGot= 402653184 MDV= 402529427 LenX= 402529427 LenY= 402469450 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.830139 -18.759656 -14.085111 -14.059739 -14.000187 -9.980262 -9.944074 -9.932714 -9.926607 -9.915997 -9.893275 -9.892928 -9.890881 -9.879903 -9.877203 -9.875892 -9.875651 -9.874593 -9.869880 -1.009375 -0.984899 -0.854566 -0.834467 -0.739180 -0.721549 -0.700663 -0.693689 -0.676477 -0.658848 -0.626612 -0.600805 -0.575322 -0.568132 -0.541421 -0.527026 -0.518726 -0.499544 -0.494335 -0.477217 -0.443726 -0.434434 -0.425028 -0.416363 -0.410143 -0.406806 -0.397507 -0.387113 -0.383721 -0.376607 -0.367438 -0.362186 -0.361066 -0.350999 -0.343791 -0.340640 -0.329515 -0.326153 -0.317551 -0.314038 -0.308209 -0.303108 -0.297874 -0.294879 -0.290157 -0.280150 -0.275962 -0.271998 -0.264465 -0.254598 -0.253254 -0.251670 -0.197642 -0.173098 -0.150301 -0.113611 -0.028447 0.003367 0.040659 0.065084 0.073132 0.082004 0.088795 0.094949 0.100260 0.112154 0.114134 0.117898 0.120184 0.128781 0.131812 0.132560 0.138944 0.142700 0.150774 0.154534 0.155651 0.159750 0.164200 0.167550 0.175402 0.176448 0.177042 0.183459 0.187955 0.189921 0.200134 0.201609 0.203642 0.207828 0.210658 0.223229 0.225194 0.233462 0.237974 0.243401 0.245560 0.257591 0.260778 0.267718 0.278608 0.279507 0.294618 0.298301 0.302497 0.311838 0.314540 0.326465 0.334560 0.341111 0.343931 0.347630 0.350480 0.357512 0.370103 0.375141 0.383007 0.387568 0.397682 0.409916 0.416743 0.428396 0.433722 0.438914 0.442657 0.444474 0.456811 0.459088 0.470778 0.476430 0.483448 0.487871 0.499023 0.507507 0.509660 0.522331 0.528836 0.538181 0.554116 0.565860 0.569382 0.589214 0.599108 0.614232 0.616612 0.636624 0.664391 0.683801 0.688704 0.701828 0.725446 0.736158 0.746909 0.766444 0.780607 0.804684 0.831699 0.835930 0.852310 0.879365 0.887855 0.908367 0.916578 0.920526 0.946860 0.955906 0.963083 0.971360 0.985835 0.997920 1.011907 1.028110 1.041955 1.053211 1.057804 1.065952 1.082341 1.089937 1.104746 1.118042 1.126585 1.131893 1.151108 1.160546 1.161985 1.175966 1.180774 1.214041 1.221225 1.238073 1.259268 1.263531 1.291967 1.326223 1.352308 1.362714 1.389343 1.402157 1.416394 1.443024 1.480783 1.499993 1.552271 1.569619 1.630878 1.692014 22.404304 22.508421 22.530414 22.565472 22.594515 22.622898 22.643386 22.647583 22.660624 22.685332 22.686484 22.702974 22.703642 22.725889 31.415398 31.503569 31.544978 41.406880 41.522038 29.118956 29.118053 22.046896 22.047164 22.049416 15.955168 15.956456 15.953254 15.958728 15.958153 15.956850 15.956806 15.957820 15.958225 15.958705 15.957506 15.957977 15.958667 15.958037 2.451288 2.533888 1.838086 1.972898 1.888114 1.349040 1.478593 1.493124 1.496259 1.559158 1.520701 1.566002 1.641517 1.511280 1.514787 1.496256 1.385732 1.639776 1.399296 1.289241 1.318557 1.254103 1.464017 1.070662 1.560307 1.259594 1.151778 1.137690 1.195777 1.405603 1.178274 1.248891 1.300266 1.230937 1.274731 1.419393 1.196157 1.239367 1.334163 1.334287 1.190952 1.650465 1.276514 1.669380 1.339632 1.334039 2.077752 1.383416 1.236984 1.298815 1.212616 1.254547 1.931927 1.705584 2.432395 2.236511 2.455714 2.155560 1.822422 1.058057 1.176116 1.172204 1.461743 1.167934 1.172704 1.188476 1.140099 1.074383 1.330189 1.098454 1.123252 1.359970 1.331136 1.107198 1.386946 1.286693 1.309038 1.158822 1.364164 1.345702 1.258459 1.358168 1.937193 1.291132 1.178929 1.423201 1.244863 1.305092 1.531975 1.550910 1.494228 1.475891 1.359212 1.660033 1.446655 1.252056 1.239543 1.646122 1.861303 1.487274 1.354836 1.502725 1.603364 1.649782 1.613572 1.460822 1.534674 1.571942 1.793447 1.895368 1.711245 1.490294 1.675276 1.886613 1.994307 1.866035 2.161443 1.865655 1.982747 1.814581 2.044637 2.087725 2.354789 2.367848 2.585359 2.165714 2.268488 1.990141 2.119741 2.488161 2.017406 2.477954 2.123028 2.088192 2.037982 1.968008 2.279081 2.313365 2.158655 2.003142 2.065917 2.098539 1.961339 2.044637 2.220870 1.922718 2.123720 2.083178 1.989073 2.332339 2.079511 2.209054 2.198898 2.249894 2.270664 2.527219 2.955750 2.597453 2.622918 2.567919 2.846588 2.989410 2.880636 2.824690 2.909094 2.843101 2.853419 2.898693 2.738669 2.970293 2.726144 2.995826 2.966331 2.930843 2.859550 2.785375 3.038340 2.635646 2.777145 2.684771 2.661834 2.678560 2.677412 2.694052 2.735962 2.838582 2.727420 2.809784 2.752879 2.778732 2.972347 2.967435 2.796547 2.956916 2.869896 2.929799 3.320903 2.878876 2.981696 3.015785 2.992979 3.137587 3.668405 4.465115 3.978741 4.906118 57.414207 57.418884 57.407831 57.416571 57.411873 57.395012 57.393596 57.394867 57.401931 57.392251 57.374169 57.370093 57.380399 57.394239 80.070562 80.065112 80.071689 105.852002 105.845892 8.587548929168D+02 PT6297.600S Mon Mar 5 22:40:07 2018 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 O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.404948 -0.196921 -0.126060 -0.322156 -0.034204 -0.393025 -0.343758 -0.427131 -0.463789 -0.396481 -0.327379 -0.396942 -0.425992 -0.422134 -0.496508 -0.303270 0.262948 0.003536 -0.720905 0.223121 0.191066 0.193418 0.208636 0.204095 0.189357 0.203333 0.195132 0.193392 0.205928 0.240649 0.190092 0.218811 0.204087 0.205278 0.264565 0.215063 0.193710 0.225608 0.192951 0.186905 0.217711 0.244460 0.214273 0.222909 0.322077 0.368489 0.00000 -9.98026 -9.94407 -9.93271 -9.92661 -9.91600 -9.89328 -9.89293 -9.89088 -9.87990 -9.87720 -9.87589 -9.87565 -9.87459 -9.86988 -1.00937 -0.98490 -0.85457 -0.83447 -0.73918 -0.72155 -0.70066 -0.69369 -0.67648 -0.65885 -0.62661 -0.60081 -0.57532 -0.56813 -0.54142 -0.52703 -0.51873 -0.49954 -0.49434 -0.47722 -0.44373 -0.43443 -0.42503 -0.41636 -0.41014 -0.40681 -0.39751 -0.38711 -0.38372 -0.37661 -0.36744 -0.36219 -0.36107 -0.35100 -0.34379 -0.34064 -0.32952 -0.32615 -0.31755 -0.31404 -0.30821 -0.30311 -0.29787 -0.29488 -0.29016 -0.28015 -0.27596 -0.27200 -0.26446 -0.25460 -0.25325 -0.25167 -0.19764 -0.17310 -0.15030 -0.11361 -0.02845 0.00337 0.04066 0.06508 0.07313 0.08200 0.08880 0.09495 0.10026 0.11215 0.11413 0.11790 0.12018 0.12878 0.13181 0.13256 0.13894 0.14270 0.15077 0.15453 0.15565 0.15975 0.16420 0.16755 0.17540 0.17645 0.17704 0.18346 0.18796 0.18992 0.20013 0.20161 0.20364 0.20783 0.21066 0.22323 0.22519 0.23346 0.23797 0.24340 0.24556 0.25759 0.26078 0.26772 0.27861 0.27951 0.29462 0.29830 0.30250 0.31184 0.31454 0.32647 0.33456 0.34111 0.34393 0.34763 0.35048 0.35751 0.37010 0.37514 0.38301 0.38757 0.39768 0.40992 0.41674 0.42840 0.43372 0.43891 0.44266 0.44447 0.45681 0.45909 0.47078 0.47643 0.48345 0.48787 0.49902 0.50751 0.50966 0.52233 0.52884 0.53818 0.55412 0.56586 0.56938 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13255 0.85921 0.96631 0.93733 1.14186 1.02052 1.20503 0.38114 0.29016 0.45739 1.13274 0.85892 0.98710 0.94299 1.00524 0.93588 1.34002 0.37619 0.22780 0.46843 1.15945 0.83082 0.83140 0.78369 0.91066 1.15620 0.92662 0.09662 0.34333 0.07860 1.15949 0.83072 0.85502 0.79823 1.11278 0.90671 0.95843 0.35158 0.17800 0.18570 1.16011 0.82992 0.91843 0.81470 0.80751 0.87911 1.09813 0.26925 0.02696 0.28670 1.17429 0.81423 0.72259 0.63011 0.90898 0.85668 0.89099 0.18817 0.04347 0.14752 1.17430 0.81424 0.72316 0.62566 0.89575 0.85132 0.90777 0.14329 0.04188 0.17170 1.17433 0.81422 0.72445 0.63658 0.90077 0.87322 0.86809 0.18456 0.12178 0.12354 1.17431 0.81418 0.72212 0.64779 0.85735 0.88496 0.91024 0.09796 0.12859 0.21981 1.17432 0.81425 0.72283 0.64076 0.86394 0.91047 0.87198 0.10467 0.17583 0.11608 1.17434 0.81416 0.73084 0.63938 0.89488 0.93352 0.79613 0.07462 0.21025 0.07498 1.17430 0.81422 0.72313 0.62992 0.86223 0.88579 0.90676 0.07515 0.16063 0.16111 1.17432 0.81415 0.72451 0.64867 0.83718 0.91363 0.89857 0.08888 0.16869 0.16366 1.17427 0.81409 0.72824 0.68548 0.81369 0.90334 0.94016 0.04054 0.15215 0.15898 1.17423 0.81419 0.71946 0.67462 0.88092 0.93970 0.86178 0.09282 0.16434 0.15300 1.17434 0.81423 0.73246 0.61331 0.92826 0.85708 0.84156 0.17509 0.14093 0.03373 1.17451 0.81381 0.77410 0.39200 0.77277 0.94703 0.79727 0.07742 -0.04145 0.01333 1.17440 0.81383 0.76088 0.40436 0.83674 0.86107 0.86352 0.21259 0.00032 0.00787 1.17424 0.81433 0.72447 0.69746 0.91685 0.92524 0.86768 0.22821 0.22772 0.13678 0.51730 0.25631 0.51438 0.30149 0.51430 0.29902 0.51496 0.27676 0.51446 0.28235 0.51424 0.30098 0.51189 0.28532 0.51644 0.28158 0.51579 0.28880 0.51561 0.28617 0.51841 0.23865 0.51210 0.30348 0.51575 0.26013 0.51537 0.27958 0.51526 0.28331 0.51142 0.22436 0.51183 0.27206 0.50887 0.28999 0.50443 0.26360 0.51279 0.29554 0.51151 0.31034 0.51834 0.25246 0.50894 0.25110 0.51347 0.27633 0.50908 0.26882 0.46766 0.19344 0.48281 0.14401 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 O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.391517 -0.275307 -0.117393 -0.336657 -0.090827 -0.377029 -0.349063 -0.421546 -0.457296 -0.395103 -0.343103 -0.393226 -0.432246 -0.410949 -0.475058 -0.310989 0.279206 0.064411 -0.712977 0.226398 0.184137 0.186682 0.208288 0.203187 0.184780 0.202795 0.201987 0.195406 0.198219 0.242945 0.184425 0.224124 0.205046 0.201431 0.264219 0.216110 0.201145 0.231965 0.191671 0.178154 0.229196 0.239960 0.210205 0.222106 0.338904 0.373186 0.00000 3.03067288e-02 -2.40642217e+00 4.06809524e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0770 -6.1165 1.0340 6.2038 -113.6868 -122.0590 -114.2687 14.7778 1.8878 3.8458 2.9847 -5.3875 2.4028 14.7778 1.8878 3.8458 -62.3763 -55.2993 -3.8869 1.9532 -51.0606 -21.2465 -25.0224 -9.1781 6.0956 -22.4880 -2627.0266 -2829.5028 -1404.3122 80.6471 53.9446 106.1366 111.7035 -7.6810 58.9543 -915.5415 -625.3667 -672.8475 90.3813 11.9652 9.8907 0 -863.1033133 2.413E-9 4.279E-5 2.2190434,-4.0054706,1.7864272,10.986955,1.4035241,2.8592851 C01 [X(C14H27N3O2)] 0.0303067 -2.4064222 0.4068095 @ -0.000021573 0.000105444 0.000076702 -0.000008362 0.000040933 0.000017306 0.000043773 0.000005616 0.000010353 0.000108775 -0.000241506 0.000106188 0.000027872 -0.000011198 0.000023009 0.000007014 -0.000014864 0.000022139 0.000025516 0.000032369 -0.000015462 0.000011367 -0.000007278 0.000003549 -0.000003764 -0.000014225 0.000017334 0.000057390 0.000007644 0.000007007 0.000008727 0.000018917 0.000003924 -0.000057878 -0.000012302 -0.000014611 0.000027105 0.000018884 -0.000021677 0.000011887 0.000114309 -0.000048691 -0.000104695 0.000028188 -0.000040760 -0.000042408 0.000010218 -0.000034588 -0.000117528 -0.000084465 -0.000136787 0.000066378 0.000015287 0.000120323 0.000006426 0.000013310 0.000049921 0.000024038 0.000025078 -0.000005325 -0.000001654 -0.000002520 0.000001829 -0.000015345 0.000011262 -0.000005114 -0.000004885 -0.000021501 0.000001053 -0.000001820 0.000012288 0.000006168 -0.000032267 -0.000002251 0.000004055 0.000000888 0.000000237 -0.000008351 -0.000010624 0.000008259 0.000002222 -0.000006131 -0.000000926 0.000005323 -0.000020016 0.000015102 -0.000015522 0.000001029 -0.000009041 0.000000746 0.000000729 -0.000015935 -0.000010078 0.000008476 0.000005872 0.000019993 -0.000002668 -0.000015172 0.000013293 0.000000720 -0.000005543 -0.000000012 -0.000010871 -0.000016119 0.000025252 -0.000003630 0.000011100 0.000016604 -0.000007551 -0.000041558 -0.000025213 0.000020810 0.000004268 -0.000007091 0.000014573 -0.000019519 -0.000007440 0.000009630 -0.000014376 -0.000005903 0.000020016 -0.000011578 -0.000020450 -0.000006430 -0.000015783 -0.000011404 0.000030119 -0.000006639 -0.000009714 -0.000016110 0.000007474 -0.000007427 -0.000006822 0.000131816 -0.000072791 -0.000030224 -0.000059574 -0.000029882 242.1686999999999 AuxInfo=1/0/N:19,16,8,10,6,12,7,13,9,15,11,14,18,17,5,4,3,2,1/CRV:13.3,14.3,15.2,18.1/rA:46OO1NNN2CCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;;s6;s6;s7;s8;s3s9;s10;s12;s3;s13;s3;s4s14;s5s15s17;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s19;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000264839 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C14H27N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.1686999999999 0 1 AuxInfo=1/0/N:19,16,8,10,6,12,7,13,9,15,11,14,18,17,5,4,3,2,1/CRV:13.3,14.3,15.2,18.1/rA:46OO1NNN2CCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;;s6;s6;s7;s8;s3s9;s10;s12;s3;s13;s3;s4s14;s5s15s17;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s19;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15368.inp" -scrdir="/scratch/" chk=000264839-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264839 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000271 0.000076 0.080891 0.025511 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.993902e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1623.3478039945 244 564 244 74 74 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 46 46 46 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 0 242.1686999999999 AuxInfo=1/0/N:19,16,8,10,6,12,7,13,9,15,11,14,18,17,5,4,3,2,1/CRV:13.3,14.3,15.2,18.1/rA:46OO1NNN2CCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;;s6;s6;s7;s8;s3s9;s10;s12;s3;s13;s3;s4s14;s5s15s17;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s19;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.156519 0.000000 3.661738 5.491640 0.000000 1.467348 3.856105 3.546945 0.000000 3.863872 1.302802 4.473781 2.575449 0.000000 5.278572 5.205840 3.711867 5.131870 4.659265 0.000000 5.512317 6.227033 3.089846 5.533480 5.543452 1.545694 0.000000 6.575879 5.262889 4.868574 6.191553 5.094082 1.549885 2.605786 0.000000 4.662334 6.701439 2.557466 5.038561 5.764452 2.588296 1.548747 3.987414 0.000000 6.986059 4.864487 4.860889 6.326547 4.908278 2.627898 3.272028 1.554608 4.689910 0.000000 3.265757 5.888228 1.493948 3.634042 4.789385 3.172342 2.612470 4.616866 1.547690 5.082110 0.000000 6.217487 3.432810 4.473681 5.303750 3.579797 3.153889 3.918194 2.608236 5.031277 1.558183 4.938283 0.000000 5.675574 3.675786 3.441222 4.722881 3.502675 3.605265 3.854679 3.590355 4.677479 2.587120 4.313191 1.548990 0.000000 2.905077 4.906895 1.488406 2.492929 3.796559 4.667600 4.400439 5.757528 3.863197 5.626356 2.466545 4.840587 3.708520 0.000000 5.013285 2.827994 3.573248 3.805073 2.563387 4.568496 4.914302 4.798190 5.377416 3.979421 4.568026 2.610939 1.557442 3.179607 0.000000 4.823307 6.810473 1.490213 4.830016 5.853322 4.744049 3.708710 5.806937 3.091165 5.677797 2.482240 5.473158 4.281047 2.459309 4.539826 0.000000 2.428468 3.542758 2.524108 1.383395 2.343745 4.428751 4.677865 5.389437 4.391878 5.299052 3.053066 4.265670 3.455250 1.517780 2.611980 3.825828 0.000000 3.649930 2.322237 3.290962 2.380024 1.412967 4.305707 4.829495 4.877026 4.991146 4.517208 3.940596 3.224785 2.576358 2.604033 1.512498 4.568608 1.419251 0.000000 5.851106 6.965271 2.542562 5.538483 6.191703 5.595629 4.634188 6.360992 4.408912 5.850348 3.862933 5.522080 4.112979 3.062601 4.324258 1.541096 4.357657 4.794931 0.000000 4.401478 4.233365 3.204809 4.095832 3.582283 1.106959 2.182254 2.176981 2.823085 2.835068 2.817171 2.763209 3.060337 3.871944 3.720442 4.471040 3.410802 3.258504 5.286914 0.000000 5.339349 5.735594 4.378904 5.418527 5.140140 1.110476 2.171542 2.175906 2.801846 3.552576 3.490288 4.099146 4.651694 5.284491 5.479319 5.432898 4.971369 4.989982 6.458903 1.772613 0.000000 6.516473 7.179619 4.087959 6.616953 6.572686 2.176276 1.109861 2.832477 2.175824 3.630739 3.545410 4.613270 4.706112 5.460840 5.902697 4.468097 5.787367 5.905508 5.344969 3.092920 2.519582 0.000000 5.768251 6.062553 2.768400 5.584527 5.452425 2.184367 1.106285 2.852319 2.176207 2.949229 2.863948 3.496092 3.145359 4.093551 4.322147 3.194361 4.514244 4.541611 3.814648 2.544230 3.090998 1.777065 0.000000 6.727586 4.974781 5.582244 6.298511 4.952239 2.170758 3.531036 1.109523 4.752252 2.170136 5.241133 2.871177 4.124121 6.288301 5.126729 6.669491 5.669172 5.048131 7.253760 2.532451 2.415061 3.782791 3.881594 0.000000 7.441911 6.363255 5.537939 7.177158 6.199989 2.181996 2.816059 1.110570 4.261260 2.186340 5.193931 3.551800 4.467669 6.589225 5.788555 6.294038 6.369453 5.936551 6.864299 3.091264 2.543920 2.588441 3.144070 1.777551 0.000000 4.742789 7.119714 3.468538 5.338230 6.161041 2.818701 2.183153 4.266696 1.109798 5.260615 2.146922 5.669406 5.525065 4.600549 6.171755 4.084392 4.946009 5.595541 5.473014 3.147427 2.575172 2.525914 3.091719 4.864024 4.453613 0.000000 5.379755 7.642775 2.911738 5.825214 6.700072 3.530975 2.184002 4.782112 1.108395 5.360321 2.194117 5.797941 5.287900 4.306112 6.035857 2.879566 5.123512 5.794002 4.190156 3.854290 3.776915 2.451404 2.532793 5.650101 4.894998 1.767696 0.000000 8.003198 5.360193 5.958177 7.288698 5.629796 3.546432 4.243499 2.165137 5.716801 1.108015 6.180173 2.199726 3.408546 6.687315 4.746352 6.729852 6.290725 5.383838 6.801014 3.827089 4.329176 4.420338 3.948948 2.451595 2.472267 6.227440 6.355647 0.000000 7.236203 5.580223 4.582389 6.638459 5.503692 2.940369 3.022268 2.194781 4.453699 1.109370 4.954273 2.192798 2.583170 5.512682 4.127744 5.129784 5.483098 4.844975 5.175090 3.261550 3.954003 3.282880 2.411503 3.090217 2.501755 5.177134 4.920319 1.768167 0.000000 2.617582 5.115667 2.105071 2.929483 3.987122 2.887361 2.905747 4.336510 2.175004 4.909860 1.104017 4.609131 4.208536 2.586522 4.307200 3.409032 2.576539 3.402130 4.641777 2.273609 3.072058 3.899226 3.298226 4.748487 5.056071 2.431312 3.092026 5.979373 5.025583 0.000000 3.092085 6.683671 2.162390 3.842294 5.494449 4.180504 3.555964 5.672480 2.183575 6.198745 1.119753 6.032870 5.342422 2.801363 5.433711 2.750223 3.554226 4.685327 4.242791 3.848972 4.320277 4.350308 3.860619 6.259640 6.195456 2.465863 2.486222 7.294503 6.047722 1.776118 0.000000 5.565494 2.732936 4.486362 4.668283 2.819774 2.910992 3.996618 2.603598 4.941105 2.188207 4.719468 1.106816 2.187011 4.703665 2.746833 5.702133 3.850990 2.822099 5.975437 2.288781 3.662731 4.774906 3.842122 2.539420 3.685206 5.415871 5.853532 2.828107 3.019956 4.159391 5.769226 0.000000 7.040000 3.415268 5.441566 5.987942 3.933314 4.196357 4.993410 3.423738 6.135866 2.205969 6.003044 1.107402 2.177186 5.657917 2.943118 6.390792 4.987578 3.758502 6.255010 3.814967 5.086458 5.622548 4.522031 3.490260 4.273910 6.772052 6.881502 2.336210 2.840143 5.644342 7.084007 1.760841 0.000000 6.641565 4.487902 4.068378 5.675087 4.466534 4.419883 4.453162 4.205542 5.353929 2.929230 5.100721 2.177460 1.109994 4.387447 2.179263 4.582628 4.354877 3.500848 4.062491 4.044757 5.511231 5.166291 3.559991 4.825118 4.922756 6.285226 5.798576 3.540380 2.628220 5.157459 6.101431 3.083515 2.435415 0.000000 5.190639 4.325716 2.491618 4.479751 3.843696 3.023630 2.943756 3.381590 3.645082 2.724275 3.342264 2.191269 1.104968 3.103375 2.165244 3.307344 3.183210 2.758796 3.378496 2.569389 4.078488 3.855078 2.190159 4.106496 4.172946 4.561532 4.199349 3.734621 2.490627 3.418610 4.380595 2.647524 3.088226 1.782432 0.000000 3.852222 5.068376 2.106650 3.205389 4.127097 5.347904 5.014725 6.250458 4.655943 5.849203 3.405168 4.958589 3.605279 1.105441 2.924948 2.595016 2.120818 2.798634 2.591634 4.575057 6.097968 6.042297 4.483782 6.828363 7.081788 5.510357 4.971838 6.854016 5.634489 3.624838 3.762819 5.005939 5.638454 4.050870 3.167307 0.000000 2.508214 5.681228 2.167083 2.540261 4.482580 5.422953 5.085884 6.649559 4.240064 6.657614 2.739109 5.911905 4.823666 1.117166 4.219822 2.814152 2.150975 3.470066 3.588025 4.656218 5.885946 6.103769 4.911335 7.152167 7.445456 4.831472 4.578974 7.733753 6.544037 2.903547 2.608978 5.691469 6.740277 5.494614 4.187667 1.792869 0.000000 5.751699 2.384410 4.676273 4.419425 2.633379 5.272273 5.803387 5.256873 6.383527 4.306880 5.611140 2.793069 2.191708 4.195904 1.108808 5.636143 3.426651 2.116466 5.317975 4.429936 6.153452 6.746236 5.229438 5.418751 6.266555 7.128627 7.084272 4.865290 4.602577 5.248284 6.480769 2.905558 2.702723 2.581134 3.082463 3.888087 5.179389 0.000000 5.213940 3.749380 3.494981 4.055208 3.380088 5.294881 5.359431 5.635828 5.656164 4.766196 4.742671 3.537793 2.183735 2.946934 1.107535 4.172583 2.810737 2.154615 3.678216 4.494464 6.232704 6.344455 4.643700 6.087180 6.557289 6.545706 6.153256 5.551610 4.693759 4.682344 5.486547 3.808156 3.846001 2.415465 2.543624 2.325967 3.924171 1.791863 0.000000 4.728856 7.485364 2.164737 4.971865 6.425061 5.569437 4.536921 6.759446 3.597279 6.738140 2.826146 6.486511 5.288998 2.728042 5.347586 1.121710 4.202055 5.186191 2.190325 5.259061 6.122316 5.257716 4.187227 7.578809 7.241007 4.421628 3.263918 7.806325 6.228531 3.768191 2.629963 6.618685 7.408352 5.627991 4.344937 2.920347 2.617806 6.436160 4.901726 0.000000 5.478726 7.384412 2.096651 5.600236 6.476091 4.474865 3.180134 5.507798 2.608587 5.501982 2.602499 5.606072 4.593115 3.389001 5.168539 1.103381 4.612143 5.257379 2.156651 4.465965 5.119401 3.725445 2.715612 6.458494 5.812937 3.619322 2.101899 6.520835 4.850496 3.639997 2.924866 5.897041 6.573231 4.844456 3.534295 3.630464 3.759634 6.254963 4.933574 1.783638 0.000000 6.195771 6.486835 2.752554 5.699670 5.877812 5.155124 4.302507 5.685852 4.456296 4.985834 4.089208 4.689083 3.292306 3.374022 3.754549 2.185480 4.390663 4.503101 1.104243 4.891749 6.127262 4.988544 3.327614 6.590996 6.186299 5.559338 4.367983 5.869428 4.262263 4.745220 4.716397 5.287301 5.353439 3.073232 2.665167 2.880047 4.157763 4.684171 3.205499 3.110112 2.544932 0.000000 5.706685 6.800054 2.930436 5.272374 6.024104 6.253295 5.467521 7.026080 5.174045 6.440922 4.345061 5.861141 4.357408 2.884607 4.180758 2.219374 4.153840 4.620978 1.105116 5.774166 7.111162 6.277120 4.681800 7.829681 7.643239 6.193030 5.064223 7.382685 5.871473 4.986372 4.628706 6.249343 6.498392 4.316568 3.810282 2.102241 3.305009 5.101500 3.333730 2.540769 3.099560 1.791344 0.000000 6.783418 8.050866 3.476397 6.576894 7.295073 6.373012 5.239249 7.103791 4.978008 6.592402 4.635607 6.422450 5.050459 4.085131 5.368458 2.178760 5.438200 5.898614 1.105349 6.194215 7.212627 5.783968 4.414268 8.063317 7.480036 6.025876 4.526420 7.492733 5.795203 5.527376 4.892961 6.950966 7.134461 4.858259 4.312895 3.620972 4.463688 6.326429 4.685879 2.545979 2.436489 1.791247 1.776777 0.000000 2.115447 3.233099 4.330990 1.045184 2.033059 5.222363 5.895589 6.133003 5.578905 6.302977 4.317079 5.209009 4.894639 3.397759 3.948683 5.702481 2.026730 2.444768 6.370991 4.149536 5.435091 6.956591 6.010672 6.057259 7.164566 5.784029 6.473667 7.175925 6.778922 3.438020 4.633184 4.419523 5.789518 5.899026 4.826532 4.043008 3.574005 4.347231 4.410406 5.939026 6.408145 6.402590 6.129158 7.439244 0.000000 0.995327 5.745839 4.368103 1.961180 4.480876 6.270073 6.448822 7.562940 5.517601 7.925923 4.083695 7.087549 6.462705 3.425702 5.650480 5.373123 3.064584 4.301119 6.331199 5.387968 6.323266 7.447484 6.665679 7.705120 8.434330 5.589732 6.142318 8.940613 8.155561 3.559568 3.731064 6.445893 7.861138 7.384010 6.012671 4.233962 2.778930 6.337921 5.730155 5.111819 6.109770 6.780745 6.052361 7.220141 2.571606 0.000000 C14H27N3O2 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 0 242.1686999999999 AuxInfo=1/0/N:19,16,8,10,6,12,7,13,9,15,11,14,18,17,5,4,3,2,1/CRV:13.3,14.3,15.2,18.1/rA:46OO1NNN2CCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;;s6;s6;s7;s8;s3s9;s10;s12;s3;s13;s3;s4s14;s5s15s17;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s19;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3520590 0.3436620 0.2536862 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 70605 LenC2= 13181 LenP2D= 42116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 8.12D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 239 239 239 239 239 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -862.668194881167 -862.647730661481 0.020464219687 -861.993923642427 0.653807019054 -862.694660984352 -0.700737341925 -862.947956215086 -0.253295230734 -863.009225341017 -0.061269125931 -863.095958716486 -0.086733375469 -863.095436569549 0.000522146937 -863.102596961429 -0.007160391880 -863.102997116810 -0.000400155381 -863.103104164301 -0.000107047491 -863.103137053526 -0.000032889225 -863.103146981639 -0.000009928113 -863.103238814230 -0.000091832591 -863.103239884230 -0.000001070000 -863.103239332827 0.000000551403 -863.103239858342 -0.000000525515 -863.103240014893 -0.000000156551 -863.103240018771 -0.000000003878 -863.103240019456 -0.000000000685 -863.103240019525 -0.000000000069 -863.103240019534 -0.000000000009 -863.103240020 22 8.587550664227e+02 -5.257961237054e+03 1.912755126617e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200590 IEndB= 200590 NGot= 402653184 MDV= 402529015 LenX= 402529015 LenY= 402469038 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652476 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= 850000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 6.96D+02 2.24D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 7.44D+02 4.98D+00. 138 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 1.75D+00 1.09D-01. 138 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 6.19D-04 2.00D-03. 61 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 6.35D-08 3.76D-05. 3 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 6.70D-12 2.74D-07. 1 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 1.27D-15 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.45D-14 Solved reduced A of dimension 617 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.298 20.953 187.947 13.580 0.283 166.936 453.515 130.267 369.989 56.596 6.667 290.274 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7530.300S Mon Mar 5 23:11:42 2018 -18.83014 -18.75966 -14.08511 -14.05974 -14.00020 -9.98026 -9.94408 -9.93272 -9.92660 -9.91600 -9.89328 -9.89292 -9.89088 -9.87990 -9.87720 -9.87589 -9.87566 -9.87459 -9.86987 -1.00937 -0.98490 -0.85457 -0.83447 -0.73918 -0.72155 -0.70066 -0.69369 -0.67648 -0.65885 -0.62661 -0.60081 -0.57532 -0.56813 -0.54142 -0.52703 -0.51873 -0.49954 -0.49434 -0.47722 -0.44373 -0.43444 -0.42503 -0.41636 -0.41014 -0.40680 -0.39750 -0.38711 -0.38372 -0.37661 -0.36744 -0.36218 -0.36107 -0.35100 -0.34379 -0.34064 -0.32951 -0.32615 -0.31755 -0.31404 -0.30821 -0.30311 -0.29788 -0.29488 -0.29016 -0.28015 -0.27596 -0.27200 -0.26447 -0.25460 -0.25326 -0.25167 -0.19764 -0.17310 -0.15031 -0.11361 -0.02845 0.00337 0.04065 0.06508 0.07313 0.08201 0.08879 0.09495 0.10026 0.11215 0.11414 0.11790 0.12018 0.12878 0.13181 0.13256 0.13894 0.14269 0.15077 0.15453 0.15565 0.15976 0.16419 0.16755 0.17540 0.17645 0.17704 0.18346 0.18796 0.18992 0.20012 0.20160 0.20364 0.20783 0.21066 0.22322 0.22520 0.23346 0.23797 0.24339 0.24556 0.25759 0.26078 0.26772 0.27860 0.27951 0.29461 0.29830 0.30249 0.31184 0.31454 0.32647 0.33458 0.34111 0.34392 0.34763 0.35049 0.35751 0.37011 0.37513 0.38300 0.38755 0.39768 0.40991 0.41674 0.42839 0.43371 0.43892 0.44265 0.44445 0.45679 0.45908 0.47078 0.47643 0.48345 0.48787 0.49902 0.50748 0.50967 0.52232 0.52882 0.53819 0.55411 0.56585 0.56936 0.58920 0.59910 0.61422 0.61660 0.63662 0.66439 0.68378 0.68870 0.70183 0.72546 0.73615 0.74690 0.76646 0.78061 0.80467 0.83170 0.83593 0.85232 0.87936 0.88785 0.90836 0.91657 0.92053 0.94687 0.95590 0.96311 0.97136 0.98584 0.99794 1.01190 1.02811 1.04195 1.05321 1.05781 1.06595 1.08233 1.08994 1.10476 1.11804 1.12659 1.13190 1.15111 1.16055 1.16199 1.17597 1.18078 1.21405 1.22121 1.23808 1.25926 1.26353 1.29198 1.32621 1.35231 1.36271 1.38932 1.40216 1.41640 1.44301 1.48079 1.49999 1.55229 1.56962 1.63089 1.69202 22.40430 22.50842 22.53041 22.56547 22.59452 22.62290 22.64338 22.64758 22.66062 22.68533 22.68648 22.70298 22.70364 22.72589 31.41540 31.50357 31.54497 41.40688 41.52203 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 O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.391515 -0.275286 -0.117453 -0.336608 -0.090817 -0.376998 -0.349072 -0.421658 -0.457338 -0.394843 -0.342774 -0.393270 -0.432011 -0.411048 -0.475194 -0.310959 0.278967 0.064489 -0.712942 0.226376 0.184131 0.186669 0.208285 0.203194 0.184786 0.202782 0.201991 0.195351 0.198151 0.242895 0.184386 0.224084 0.205032 0.201381 0.264168 0.216164 0.201148 0.232023 0.191686 0.178118 0.229183 0.239966 0.210197 0.222102 0.338895 0.373187 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 O O N N N C C C C C C C C C C C C C C -0.018329 -0.275286 -0.117453 0.002287 -0.090817 0.033510 0.045882 -0.033678 -0.052565 -0.001342 0.084506 0.035845 0.033539 0.006263 -0.051485 0.096342 0.278967 0.064489 -0.040676 0.00000 -1.96889455e+00 -1.42434220e+00 2.28158460e-01 2.07298077e+02 2.09533826e+01 1.87947461e+02 1.35803780e+01 2.82887381e-01 1.66936073e+02 -18.3899 -13.4722 -0.0006 0.0004 0.0007 3.2133 33.0882 49.0715 52.2150 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.4836 48.8782 52.1127 70.1359 81.3264 93.7083 120.6132 129.4912 138.1590 167.5488 173.6221 195.9917 203.3209 212.6443 235.3904 243.0363 250.1654 276.7265 290.9409 305.8235 316.9613 326.5281 332.6547 344.3149 369.0136 418.7834 431.7886 446.4278 470.0980 513.6222 532.2115 565.9248 640.2859 663.6338 700.9595 725.0360 747.8850 768.6476 795.6111 797.9839 808.7498 815.7527 819.5971 854.7092 891.2395 915.0796 935.6624 955.4173 958.1990 978.8576 998.5182 1011.9861 1013.2204 1038.0423 1050.9115 1068.5135 1082.0032 1095.2089 1097.0743 1109.2750 1116.5244 1125.3443 1145.5644 1152.1588 1167.1499 1183.3939 1198.2446 1228.4128 1236.8972 1250.0027 1260.9385 1276.8070 1278.2638 1286.0472 1289.2839 1292.5421 1301.0379 1305.6818 1315.3073 1331.6222 1335.0243 1344.3994 1347.2425 1350.5851 1358.6727 1361.2708 1362.6906 1371.6936 1380.7905 1392.2335 1427.0149 1445.4275 1456.5301 1458.5292 1462.6211 1462.9656 1469.1108 1472.0598 1473.3622 1476.6778 1478.0331 1484.1284 1486.9873 1492.9807 1553.9542 2840.4558 2861.9028 2884.2766 2952.1749 2960.5770 2963.0887 2966.0473 2971.2217 2975.5431 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