Gaussian 09 GINC-KIMIK2033 CBGUSER 000210636 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.24959999999987 0 1 AuxInfo=1/0/N:19,12,14,15,9,10,11,13,6,7,18,17,5,8,16,4,2,3,1/E:(5,6)(9,10)/CRV:11.3,12.3,13.3,14.3,15.3,17.2/rA:41SN2NCC3CCC3CCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s3s5;s6;s7;s5;s9s10;s8;s11;s13s14;s1s2s3;s3;s1s17;s17;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19593.inp" -scrdir="/scratch/" chk=000210636.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 000210636 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 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 17 17 18 19 19 19 16 18 4 16 8 16 17 5 6 7 8 11 9 20 21 10 22 23 13 12 24 25 12 26 27 14 28 29 30 31 15 32 33 15 34 35 36 37 18 19 38 39 40 41 1.7758 1.7456 1.4885 1.2774 1.441 1.4474 1.4286 1.5373 1.5544 1.5535 1.3565 1.5056 1.5328 1.1078 1.1059 1.5341 1.1062 1.1049 1.5056 1.5345 1.1047 1.1103 1.5345 1.1103 1.1045 1.5326 1.1118 1.1125 1.1056 1.1056 1.5347 1.1118 1.1124 1.53 1.1054 1.1072 1.1057 1.1081 1.3566 1.4851 1.0751 1.102 1.1013 1.1029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 4 8 8 16 2 2 2 5 5 6 4 4 8 4 4 4 9 9 20 4 4 4 10 10 22 3 3 5 6 6 6 12 12 24 7 7 7 12 12 26 5 5 5 14 14 28 9 9 9 10 10 30 8 8 8 15 15 32 11 11 11 15 15 34 13 13 13 14 14 36 1 1 2 3 3 18 1 1 17 17 17 17 39 39 40 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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 17 17 17 18 18 18 19 19 19 19 19 19 18 16 16 17 17 5 6 7 6 7 7 8 11 11 9 20 21 20 21 21 10 22 23 22 23 23 5 13 13 12 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 10 30 31 30 31 31 15 32 33 32 33 33 15 34 35 34 35 35 14 36 37 36 37 37 2 3 3 18 19 19 17 38 38 39 40 41 40 41 41 91.9267 120.7871 115.8984 131.2496 112.794 111.9895 107.7147 106.845 108.8759 110.3018 111.0919 124.1359 114.7379 121.1246 112.2318 108.8143 109.4902 109.8888 109.8969 106.3396 111.894 109.3937 109.7189 109.8515 109.3245 106.5118 119.1883 117.2495 123.5618 111.4761 109.856 109.1946 110.3322 109.3904 106.4559 111.2883 109.256 109.8526 109.4834 110.3725 106.4631 113.4969 108.5986 109.5787 109.5269 109.3806 105.9834 110.4403 109.8943 110.1424 109.9116 110.1478 106.2195 113.236 108.62 110.1486 109.1586 108.5116 106.9742 109.5996 110.1955 110.0724 110.5941 110.1753 106.1573 110.3725 109.8043 109.881 110.674 109.834 106.1911 123.8792 108.683 127.4344 113.4597 123.1785 123.3383 113.0605 119.6407 127.2951 111.2046 111.7658 112.0936 106.582 106.6741 108.224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 18 18 16 16 16 16 16 4 4 16 16 17 17 8 8 17 17 8 8 16 16 2 2 6 6 7 7 2 2 2 5 5 5 7 7 7 2 2 2 5 5 5 6 6 6 4 4 11 11 4 4 4 8 8 8 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 3 3 3 5 5 5 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 8 8 8 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 3 3 19 19 3 3 3 18 18 18 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 16 16 18 18 4 4 4 16 16 8 8 8 8 16 16 16 16 17 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 2 3 17 38 5 6 7 1 3 5 13 5 13 1 2 1 2 18 19 18 19 8 11 8 11 8 11 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 3 13 3 13 14 28 29 14 28 29 12 24 25 12 24 25 12 24 25 12 26 27 12 26 27 12 26 27 15 32 33 15 32 33 10 30 31 10 30 31 10 30 31 9 30 31 9 30 31 9 30 31 15 34 35 15 34 35 15 34 35 14 36 37 14 36 37 14 36 37 13 36 37 13 36 37 13 36 37 1 38 1 38 39 40 41 39 40 41 -177.126 2.2429 -1.0304 178.324 5.9131 -113.7736 126.792 178.7334 -0.5138 6.3649 -173.8719 -176.6441 3.1191 174.5749 -6.0849 -2.9715 176.3687 -174.7222 6.9883 2.3417 -175.9477 -5.3161 174.2335 113.6876 -66.7628 -124.1719 55.3776 -65.0071 173.1547 57.3146 173.3497 51.5115 -64.3286 51.6888 -70.1493 174.0105 65.091 -56.8784 -173.3821 -172.9612 65.0694 -51.4343 -52.1368 -174.1062 69.3901 -0.821 179.4316 179.6569 -0.0905 162.2119 -75.7251 39.6184 -18.2236 103.8393 -140.8171 -54.6764 -177.2965 66.3038 66.5467 -56.0734 -172.4731 -176.767 60.6129 -55.7868 55.6943 -65.3224 178.2357 177.4009 56.3842 -60.0577 -66.0595 172.9238 56.4819 167.3849 -71.1796 45.6777 -12.8633 108.5723 -134.5704 57.1792 178.605 -64.7071 179.5256 -59.0485 57.6394 -63.6866 57.7392 174.4271 -57.719 -179.1345 64.1641 63.1644 -58.2512 -174.9525 -179.9603 58.6242 -58.0771 48.4119 170.3374 -72.9132 -73.1337 48.7918 165.5412 171.1148 -66.9597 49.7897 43.2542 165.5308 -78.0218 -77.8781 44.3985 160.8459 165.8745 -71.8489 44.5985 -61.2621 176.974 60.0418 177.0513 55.2874 -61.6448 60.0009 -61.763 -178.6951 -0.5498 -179.8444 177.7366 -1.5581 178.1796 59.1987 -62.5034 0.0579 -118.923 119.3749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 13203 NPrTT= 65444 LenC2= 12111 LenP2D= 38975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.72D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00328 0.00493 0.00529 0.00599 0.00624 0.00659 0.00959 0.00982 0.01213 0.01286 0.01444 0.01556 0.01571 0.01798 0.01823 0.02026 0.02200 0.02310 0.02709 0.03046 0.03721 0.03898 0.04127 0.04202 0.04333 0.04754 0.04771 0.04927 0.04967 0.05078 0.05335 0.05481 0.05763 0.05788 0.05938 0.06046 0.06335 0.07133 0.07273 0.07563 0.07878 0.07901 0.07965 0.08050 0.08083 0.08145 0.08273 0.08340 0.08496 0.09233 0.09313 0.09727 0.10794 0.11371 0.11995 0.12136 0.12181 0.13236 0.15742 0.15931 0.15964 0.16084 0.16119 0.16649 0.18608 0.19634 0.20087 0.21165 0.23581 0.24103 0.24279 0.24760 0.24789 0.26411 0.26745 0.27789 0.27841 0.28026 0.28278 0.28504 0.28552 0.28697 0.29336 0.29543 0.30819 0.31882 0.32194 0.32320 0.32410 0.32488 0.32568 0.32679 0.32715 0.32805 0.32896 0.32983 0.33014 0.33038 0.33058 0.33064 0.33074 0.33088 0.33170 0.33181 0.33211 0.33426 0.33499 0.33604 0.33931 0.35343 0.36317 0.36599 0.39470 0.49192 0.51881 0.54277 0.71002 RFO step: Lambda=-8.58910795D-07. 1 2 3 0.00203622 0.00000297 0.00000000 0.00000805 0.00000786 0.00000786 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 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 D129 D130 D131 D132 D133 D134 3.48733 3.43209 2.85039 2.43888 2.73397 2.70151 2.69512 2.91452 2.96397 2.94106 2.59228 2.87584 2.92236 2.09832 2.09201 2.92007 2.09138 2.09310 2.87858 2.92295 2.09356 2.09136 2.92268 2.08970 2.09294 2.91643 2.09745 2.09637 2.09260 2.09981 2.91796 2.09438 2.09255 2.91226 2.09050 2.09500 2.09086 2.09337 2.58956 2.85378 2.05422 2.08347 2.08924 2.08509 1.54760 2.03765 2.00544 2.25539 1.99945 1.92571 1.89453 1.85657 1.90761 1.96974 1.90787 2.10075 2.06635 2.11592 1.96836 1.88134 1.89937 1.91182 1.93030 1.86941 1.95327 1.89855 1.91044 1.92195 1.89851 1.87968 2.06466 2.05017 2.15982 1.94340 1.91192 1.90132 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0.00135 0.00148 0.00109 0.00118 0.00095 0.00056 0.00064 -0.00111 -0.00080 -0.00088 -0.00152 -0.00120 -0.00129 -0.00129 -0.00098 -0.00107 0.00083 0.00061 0.00068 0.00089 0.00067 0.00074 0.00122 0.00100 0.00107 0.00119 0.00062 0.00097 0.00169 0.00113 0.00148 0.00155 0.00098 0.00134 -0.00088 -0.00098 -0.00091 -0.00038 -0.00048 -0.00041 -0.00067 -0.00078 -0.00071 -0.00013 0.00014 -0.00013 0.00037 0.00064 0.00037 -0.00003 0.00023 -0.00004 0.00005 0.00028 -0.00011 0.00011 0.00114 0.00125 0.00142 0.00130 0.00141 0.00158 3.48702 3.43270 2.85018 2.43882 2.73330 2.70091 2.69492 2.91435 2.96362 2.94122 2.59201 2.87571 2.92249 2.09831 2.09201 2.92006 2.09140 2.09306 2.87866 2.92290 2.09354 2.09132 2.92271 2.08969 2.09293 2.91647 2.09745 2.09638 2.09254 2.09986 2.91813 2.09436 2.09270 2.91215 2.09051 2.09488 2.09084 2.09336 2.58955 2.85398 2.05419 2.08344 2.08918 2.08497 1.54750 2.03760 2.00587 2.25501 1.99947 1.92623 1.89407 1.85620 1.90863 1.96983 1.90700 2.10058 2.06650 2.11594 1.96795 1.88141 1.89957 1.91182 1.93026 1.86962 1.95276 1.89874 1.91010 1.92222 1.89863 1.87998 2.06468 2.05011 2.15992 1.94341 1.91173 1.90137 1.92970 1.90216 1.87390 1.94156 1.89547 1.91206 1.90859 1.92654 1.87825 1.98186 1.91111 1.90346 1.91023 1.91145 1.84037 1.92988 1.92135 1.91087 1.92415 1.91139 1.86506 1.95177 1.93248 1.90167 1.90291 1.91082 1.86196 1.91796 1.91755 1.91742 1.93487 1.90663 1.86878 1.92229 1.91071 1.91371 1.93805 1.90693 1.87141 2.16499 1.90647 2.21147 1.97097 2.14849 2.15592 1.98542 2.08463 2.21007 1.90073 1.93641 1.97908 1.88393 1.87784 1.88277 -3.02666 0.13802 -0.07789 2.98517 0.58316 -1.50802 2.72537 3.00356 -0.16523 0.39309 -2.61429 -2.99160 0.28421 2.76060 -0.35713 -0.17444 2.99102 -2.77831 0.49314 0.12091 -2.89082 -0.53857 2.62227 1.54380 -1.57854 -2.61280 0.54805 -1.07650 3.09423 1.07206 3.10455 0.99210 -1.03007 0.94058 -1.17188 3.08914 1.08198 -1.04568 -3.09551 -3.08671 1.06881 -0.98102 -0.95921 -3.08687 1.14648 0.05729 3.05558 -3.10411 -0.10582 2.93252 -1.20984 0.79578 -0.18964 1.95119 -2.32638 -0.95770 -3.09756 1.14066 1.13733 -1.00253 -3.04749 -3.08907 1.05425 -0.99071 1.00559 -1.09576 3.14043 3.11971 1.01836 -1.02863 -1.10677 3.07507 1.02808 2.78595 -1.37131 0.67127 -0.21346 1.91247 -2.32813 0.96370 3.09405 -1.14377 3.09319 -1.05965 0.98572 -1.13419 0.99615 3.04152 -0.98993 -3.11863 1.11724 1.10367 -1.02503 -3.07235 -3.11637 1.03811 -1.00921 0.78222 2.91562 -1.31602 -1.35909 0.77431 2.82586 2.91454 -1.23525 0.81630 0.80705 2.94274 -1.29193 -1.33580 0.79990 2.84841 2.91641 -1.23108 0.81743 -1.10387 3.05982 0.99919 3.05623 0.93674 -1.12390 1.00090 -1.11859 3.10396 -0.00561 -3.06196 3.00549 -0.05086 2.86480 0.79363 -1.32835 -0.13324 -2.20441 1.95679 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000293 0.000039 0.009518 0.002037 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.618338e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 17 17 18 19 19 19 16 18 4 16 8 16 17 5 6 7 8 11 9 20 21 10 22 23 13 12 24 25 12 26 27 14 28 29 30 31 15 32 33 15 34 35 36 37 18 19 38 39 40 41 1.8454 1.8162 1.5084 1.2906 1.4468 1.4296 1.4262 1.5423 1.5685 1.5563 1.3718 1.5218 1.5464 1.1104 1.107 1.5452 1.1067 1.1076 1.5233 1.5468 1.1079 1.1067 1.5466 1.1058 1.1075 1.5433 1.1099 1.1094 1.1074 1.1112 1.5441 1.1083 1.1073 1.5411 1.1062 1.1086 1.1064 1.1078 1.3703 1.5102 1.087 1.1025 1.1056 1.1034 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-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 = 0.0001|-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 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 16 4 8 8 16 2 2 2 5 5 6 4 4 8 4 4 4 9 9 20 4 4 4 10 10 22 3 3 5 6 6 6 12 12 24 7 7 7 12 12 26 5 5 5 14 14 28 9 9 9 10 10 30 8 8 8 15 15 32 11 11 11 15 15 34 13 13 13 14 14 36 1 1 2 3 3 18 1 1 17 17 17 17 39 39 40 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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 17 17 17 18 18 18 19 19 19 19 19 19 18 16 16 17 17 5 6 7 6 7 7 8 11 11 9 20 21 20 21 21 10 22 23 22 23 23 5 13 13 12 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 10 30 31 30 31 31 15 32 33 32 33 33 15 34 35 34 35 35 14 36 37 36 37 37 2 3 3 18 19 19 17 38 38 39 40 41 40 41 41 88.6707 116.7485 114.9034 129.2241 114.5599 110.3349 108.5485 106.3737 109.2981 112.8578 109.3131 120.364 118.3933 121.2335 112.7788 107.7928 108.826 109.539 110.5983 107.1095 111.9141 108.779 109.4602 110.1198 108.7765 107.6976 118.2962 117.4662 123.7484 111.3484 109.5451 108.9377 110.5784 108.9756 107.3544 111.2607 108.5977 109.5573 109.3412 110.3894 107.6037 113.5612 109.5057 109.0488 109.4667 109.5018 105.4373 110.5477 110.0911 109.4951 110.242 109.5328 106.8564 111.8274 110.7416 108.9552 109.0365 109.4697 106.6703 109.9057 109.8751 109.8563 110.8745 109.2269 107.055 110.1303 109.4922 109.6518 111.0428 109.2597 107.2104 124.0457 109.2278 126.7124 112.9227 123.1095 123.5212 113.7773 119.4194 126.6286 108.9167 110.9594 113.4136 107.9343 107.5618 107.8645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 18 18 16 16 16 16 16 4 4 16 16 17 17 8 8 17 17 8 8 16 16 2 2 6 6 7 7 2 2 2 5 5 5 7 7 7 2 2 2 5 5 5 6 6 6 4 4 11 11 4 4 4 8 8 8 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 3 3 3 5 5 5 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 8 8 8 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 3 3 19 19 3 3 3 18 18 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 16 16 18 18 4 4 4 16 16 8 8 8 8 16 16 16 16 17 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 2 3 17 38 5 6 7 1 3 5 13 5 13 1 2 1 2 18 19 18 19 8 11 8 11 8 11 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 3 13 3 13 14 28 29 14 28 29 12 24 25 12 24 25 12 24 25 12 26 27 12 26 27 12 26 27 15 32 33 15 32 33 10 30 31 10 30 31 10 30 31 9 30 31 9 30 31 9 30 31 15 34 35 15 34 35 15 34 35 14 36 37 14 36 37 14 36 37 13 36 37 13 36 37 13 36 37 1 38 1 38 39 40 41 39 40 -173.4488 7.8387 -4.4213 171.0917 33.4969 -86.2462 156.2257 171.9685 -9.548 22.5259 -149.7548 -171.4244 16.2949 158.2409 -20.4284 -9.9099 171.4209 -159.2158 28.2163 6.8731 -165.6947 -30.9096 150.1856 88.3795 -90.5253 -149.7574 31.3378 -61.8783 177.0756 61.2358 177.7332 56.6871 -59.1527 53.7586 -67.2875 176.8727 62.2176 -59.6802 -177.1113 -176.6565 61.4457 -55.9853 -54.8018 -176.6996 65.8693 3.2929 175.0522 -177.8338 -6.0745 168.1036 -69.2006 45.7008 -10.7912 111.9045 -133.194 -54.8469 -177.477 65.3654 65.1995 -57.4306 -174.5882 -176.9688 60.4011 -56.7565 57.5538 -62.8365 179.8946 178.6793 58.289 -58.9799 -63.5138 176.0959 58.827 159.538 -78.6327 38.3935 -12.2846 109.5447 -133.4291 55.2798 177.3216 -65.4826 177.3137 -60.6445 56.5513 -64.9102 57.1316 174.3274 -56.766 -178.7191 63.974 63.1847 -58.7685 -176.0754 -178.6247 59.4222 -57.8848 44.75 167.0172 -75.4581 -77.9672 44.3 161.8246 166.9019 -70.8308 46.6938 46.2906 168.6632 -73.9701 -76.5139 45.8587 163.2254 167.1367 -70.4908 46.876 -63.2399 175.307 57.257 175.0876 53.6345 -64.4155 57.349 -64.1041 177.8459 -0.3242 -175.4532 172.2082 -2.9207 164.0752 45.4001 -76.1906 -7.7089 -126.3839 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.24959999999987 AuxInfo=1/0/N:19,12,14,15,9,10,11,13,6,7,18,17,5,8,16,4,2,3,1/E:(5,6)(9,10)/CRV:11.3,12.3,13.3,14.3,15.3,17.2/rA:41SN2NCC3CCC3CCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s3s5;s6;s7;s5;s9s10;s8;s11;s13s14;s1s2s3;s3;s1s17;s17;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.704440 0.000000 2.625847 2.444260 0.000000 4.093184 1.488530 2.921982 0.000000 4.500022 2.508479 2.413104 1.537252 0.000000 4.920375 2.457619 3.926218 1.554388 2.515027 0.000000 4.989538 2.443209 4.089048 1.553494 2.536467 2.562698 0.000000 3.981337 2.869735 1.440971 2.558055 1.356515 3.549418 3.643142 0.000000 5.364540 3.002906 5.049411 2.562880 3.892843 1.532764 2.969569 4.915755 0.000000 5.414498 2.980808 5.167429 2.558124 3.904874 2.967149 1.534061 4.978823 2.520742 0.000000 6.003789 3.867087 3.812848 2.562624 1.505598 3.094499 3.008789 2.493664 4.450669 4.395707 0.000000 6.096492 3.588434 5.793448 2.988352 4.356630 2.535036 2.533238 5.533603 1.534533 1.534491 4.678555 0.000000 5.121601 4.370928 2.515902 3.961939 2.522892 4.825092 4.898371 1.505561 6.278730 6.331933 2.967288 6.874394 0.000000 6.783726 5.040959 4.285576 3.908817 2.540767 4.314242 4.515372 2.857174 5.771063 5.923663 1.532561 6.148885 2.516169 0.000000 6.444856 5.220952 3.851416 4.414362 2.888523 5.187802 5.037298 2.538774 6.658887 6.545039 2.502521 7.044273 1.534749 1.529964 0.000000 1.775774 1.277375 1.447416 2.407048 2.740721 3.398021 3.477135 2.448136 4.152242 4.205937 4.242568 4.858786 3.818894 5.116565 4.966056 0.000000 2.596679 3.625366 1.428589 4.327501 3.790039 5.246483 5.460212 2.613779 6.303305 6.470827 5.101172 7.121309 3.084290 5.311404 4.590925 2.395424 0.000000 1.745581 3.787965 2.329048 4.866120 4.712462 5.744592 5.920541 3.731866 6.535651 6.677603 6.140154 7.359619 4.411946 6.538850 5.893714 2.531573 1.356643 0.000000 4.032569 4.968788 2.562947 5.420950 4.537873 6.275127 6.558893 3.198547 7.487728 7.716119 5.586693 8.331919 2.930162 5.382343 4.401627 3.806104 1.485149 2.502151 0.000000 5.908487 3.413792 4.558043 2.180371 2.668345 1.107803 2.876208 3.848668 2.175292 3.418555 2.661380 2.836950 4.894812 3.807550 4.942775 4.285962 5.907326 6.576008 6.765697 0.000000 4.668205 2.673506 3.680916 2.187744 2.783629 1.105903 3.515068 3.473798 2.173973 3.956875 3.526755 3.491601 4.675868 4.455633 5.244030 3.286336 4.844387 5.332580 5.804576 1.771885 0.000000 4.790669 2.650756 3.968597 2.185910 2.814628 3.514772 1.106174 3.632636 3.961897 2.174734 3.396927 3.490576 4.801150 4.779546 4.986888 3.422970 5.228032 5.648413 6.312295 3.883095 4.343603 0.000000 5.977006 3.407934 4.724205 2.189185 2.709388 2.881271 1.104930 3.960611 3.411170 2.167036 2.575535 2.820905 4.993592 4.071823 4.795200 4.362838 6.126533 6.752922 7.066131 2.756200 3.891434 1.771792 0.000000 6.209960 3.999380 5.875766 3.516646 4.679944 2.172532 3.977398 5.694533 1.104676 3.484621 5.068778 2.180163 6.973147 6.267435 7.296926 5.060421 7.084775 7.329920 8.201407 2.485366 2.513715 5.013960 4.247540 0.000000 4.676263 2.700710 4.887942 2.852514 4.269975 2.168213 3.375693 5.075071 1.110290 2.788945 5.121153 2.172293 6.520882 6.418483 7.123116 3.773666 6.002225 6.012123 7.295961 3.086201 2.475182 4.180958 4.082076 1.774243 0.000000 4.727028 2.665803 5.003683 2.839515 4.272618 3.362581 2.170167 5.128624 2.785946 1.110324 5.064884 2.173480 6.564464 6.552589 7.005268 3.824932 6.173581 6.161762 7.527464 4.079810 4.162645 2.480582 3.080476 3.792899 2.593329 0.000000 6.282053 3.970600 6.050920 3.513249 4.701127 3.979164 2.173509 5.791112 3.484821 1.104518 4.991489 2.180520 7.059308 6.513505 7.122985 5.135893 7.340526 7.545963 8.559128 4.262165 5.012529 2.510590 2.478879 4.333313 3.792744 1.774227 0.000000 6.403162 4.217952 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 0.74104 1.22735 0.97764 1.00705 1.09195 0.82847 1.79188 1.79665 1.80887 0.21103 0.21023 0.20898 0.62751 0.68896 0.83673 0.27056 0.47530 0.87431 1.15959 0.83042 0.86324 0.76166 1.01765 1.01264 0.93644 0.05177 0.06870 0.27744 1.15916 0.83107 0.81620 0.75549 0.95719 0.96620 1.16366 0.09622 0.16528 0.42640 1.17439 0.81377 0.72503 0.63078 0.87802 0.78342 0.89233 -0.02993 -0.09148 0.04652 1.17430 0.81376 0.73545 0.45052 0.90805 0.89553 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1.17420 0.81422 0.73560 0.72417 0.87560 0.92792 0.88295 0.20713 0.14471 0.31943 1.17415 0.81427 0.72409 0.73040 0.88618 0.93319 0.93012 0.17776 0.20126 0.20841 0.51704 0.29547 0.51505 0.26265 0.51440 0.26457 0.51863 0.27156 0.51674 0.29490 0.51026 0.26455 0.50992 0.26159 0.51689 0.29493 0.51195 0.26814 0.51347 0.26876 0.51647 0.28546 0.51617 0.29936 0.51254 0.27270 0.51291 0.28424 0.51552 0.27432 0.51374 0.27944 0.51542 0.27314 0.51385 0.27413 0.51266 0.19764 0.50982 0.24645 0.51045 0.25860 0.51203 0.26463 2.9296 3.4084 0.4337 4.5153 -109.9645 -123.3581 -123.5096 -3.1528 0.7379 -0.8148 8.9796 -4.4140 -4.5656 -3.1528 0.7379 -0.8148 37.3650 71.4117 -6.1172 10.3656 7.1256 1.5596 -8.2467 24.7922 -1.6364 -0.1505 -4012.0555 -2853.6106 -498.8347 19.9774 26.0933 36.8010 -29.8271 15.1801 -28.8493 -1104.8326 -789.2673 -580.2192 -11.1574 4.7323 43.2678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.24959999999987 AuxInfo=1/0/N:19,12,14,15,9,10,11,13,6,7,18,17,5,8,16,4,2,3,1/E:(5,6)(9,10)/CRV:11.3,12.3,13.3,14.3,15.3,17.2/rA:41SN2NCC3CCC3CCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s3s5;s6;s7;s5;s9s10;s8;s11;s13s14;s1s2s3;s3;s1s17;s17;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.781727 0.000000 2.680837 2.432125 0.000000 4.152960 1.508360 2.838755 0.000000 4.559889 2.504130 2.420004 1.542297 0.000000 4.764434 2.498078 3.474517 1.568465 2.537256 0.000000 5.211810 2.453748 4.261768 1.556340 2.581797 2.548911 0.000000 4.001196 2.854067 1.446757 2.529698 1.371776 3.328384 3.802320 0.000000 5.144547 3.026979 4.604052 2.594188 3.932622 1.546448 2.984445 4.729945 0.000000 5.527748 2.959748 5.200135 2.570029 3.950616 2.971844 1.545235 5.058507 2.542395 0.000000 6.041656 3.855280 3.838309 2.631890 1.521828 3.431092 2.968014 2.522437 4.783735 4.463553 0.000000 6.024645 3.590969 5.581299 3.024677 4.431234 2.554506 2.552054 5.499627 1.546757 1.546616 4.961547 0.000000 5.047297 4.321208 2.538975 3.964775 2.554191 4.720804 5.067770 1.523280 6.187873 6.443206 3.010413 6.924626 0.000000 6.807151 5.049196 4.315282 3.980877 2.564253 4.625257 4.502757 2.870503 6.092958 6.000641 1.543306 6.426636 2.529278 0.000000 6.268889 5.075461 3.846286 4.412852 2.887435 5.293825 5.124421 2.540431 6.775192 6.636757 2.525145 7.234858 1.544120 1.541104 0.000000 1.845417 1.290598 1.429579 2.386022 2.744352 3.164425 3.619157 2.424591 3.897598 4.245544 4.242614 4.745545 3.755763 5.118702 4.827599 0.000000 2.680155 3.634956 1.426195 4.233381 3.783127 4.675039 5.667442 2.595513 5.701261 6.514411 5.110350 6.819503 3.080687 5.311736 4.583567 2.402626 0.000000 1.816186 3.831203 2.331151 4.829034 4.725275 5.287801 6.160574 3.709245 6.016389 6.766453 6.151807 7.117450 4.335285 6.527775 5.778571 2.559021 1.370337 0.000000 4.137286 4.965858 2.582162 5.273092 4.528417 5.518877 6.752687 3.221967 6.683984 7.712359 5.616403 7.887600 3.101850 5.426769 4.619986 3.817582 1.510155 2.538514 0.000000 5.789759 3.447201 4.165926 2.181148 2.718531 1.110381 2.818584 3.671890 2.184730 3.390741 3.121091 2.839113 4.862734 4.236052 5.189974 4.101561 5.377244 6.160918 6.018683 0.000000 4.400720 2.736298 2.985817 2.192320 2.753884 1.107046 3.504897 3.085723 2.195827 3.971790 3.844056 3.517932 4.414491 4.766268 5.254016 2.940958 3.967864 4.624126 4.680178 1.783755 0.000000 5.195251 2.669575 4.395962 2.180817 2.828915 3.506721 1.106710 3.913889 3.988483 2.188395 3.124813 3.512284 5.032863 4.567636 4.965899 3.731789 5.767980 6.199938 6.909988 3.823618 4.341276 0.000000 6.188228 3.424763 4.889798 2.190347 2.796909 2.826883 1.107622 4.154327 3.381095 2.171725 2.625338 2.809500 5.249471 4.137762 5.051867 4.490826 6.313186 6.969776 7.232526 2.643760 3.835503 1.787991 0.000000 5.903809 4.032782 5.306979 3.545467 4.716642 2.182933 3.985489 5.441334 1.107864 3.509890 5.478725 2.196461 6.832687 6.675702 7.451479 4.748304 6.282414 6.623092 7.112465 2.499155 2.532845 5.033588 4.200067 0.000000 4.391319 2.710277 4.409790 2.870486 4.274504 2.174203 3.395831 4.856589 1.106700 2.811956 5.364725 2.174965 6.364732 6.658022 7.124376 3.473047 5.366911 5.439621 6.484548 3.091361 2.499550 4.221996 4.062927 1.784258 0.000000 4.823455 2.600979 5.016971 2.818822 4.261878 3.352811 2.168065 5.155941 2.802437 1.105820 5.045791 2.178927 6.589874 6.543940 6.958658 3.841315 6.220144 6.256658 7.542404 4.044752 4.168579 2.495070 3.077936 3.822239 2.618405 0.000000 6.467343 3.947714 6.185986 3.524480 4.756118 3.983705 2.181783 5.938041 3.508458 1.107537 5.012636 2.193678 7.239768 6.550024 7.251648 5.237010 7.521854 7.766765 8.723768 4.228313 5.026318 2.515152 2.494024 4.361034 3.820912 1.786134 0.000000 6.321452 4.056962 4.410755 2.970229 2.162380 4.052268 2.798569 3.188332 5.215128 4.315492 1.109925 5.102475 3.634117 2.180698 2.916494 4.595159 5.715177 6.633590 6.361914 3.828190 4.630574 2.616748 2.442181 6.023824 5.748842 4.894307 4.665065 0.000000 6.639087 4.235172 4.503074 2.793442 2.156066 3.155264 2.932724 3.300633 4.403941 4.254648 1.109354 4.485468 3.913196 2.180726 3.477133 4.795753 5.798002 6.826351 6.275456 2.526525 3.711206 3.390005 2.267995 4.959464 5.175196 5.022788 4.750659 1.765815 0.000000 6.526181 4.343608 6.441845 4.029973 5.490101 3.514163 3.513588 6.501327 2.189851 2.191660 6.061596 1.107358 7.958366 7.533028 8.317173 5.478601 7.604510 7.754598 8.724104 3.849569 4.359641 4.355392 3.817961 2.542859 2.495170 2.513072 2.534139 6.157510 5.581117 0.000000 6.912512 4.344615 6.111975 3.432669 4.608505 2.841261 2.826621 5.794991 2.185023 2.185387 4.819117 1.111173 7.110179 6.231102 7.241797 5.471993 7.399148 7.857814 8.336361 2.674821 3.854824 3.834078 2.629560 2.509477 3.092083 3.095803 2.515332 4.976384 4.129349 1.781728 0.000000 5.552433 4.992322 2.978233 4.571780 3.215161 5.005445 5.796527 2.178189 6.502130 7.117033 3.613865 7.394435 1.108298 2.901438 2.174629 4.341382 3.216399 4.569841 2.747775 5.056031 4.513638 5.915083 5.902570 6.993191 6.718588 7.303392 7.967906 4.420502 4.323009 8.423851 7.523938 0.000000 4.797480 4.614867 2.672280 4.586386 3.322124 5.479356 5.669710 2.154618 6.859788 6.995743 3.912276 7.602829 1.107327 3.478534 2.179516 3.851862 2.845052 3.947176 2.877688 5.770945 5.132514 5.479134 5.994854 7.564875 6.884628 6.992522 7.787347 4.345553 4.894248 8.591445 7.901477 1.777246 0.000000 7.806668 5.937260 5.381187 4.803280 3.499411 5.466188 5.040707 3.934822 6.863227 6.534006 2.183211 7.011316 3.498716 1.106243 2.194019 6.113001 6.382295 7.582582 6.470059 4.956181 5.725643 5.022219 4.504083 7.436467 7.502880 7.167995 6.930149 2.420730 2.589267 8.108723 6.692755 3.856326 4.339459 0.000000 7.080057 5.416350 4.461236 4.297092 2.948633 4.579803 5.016239 3.104561 6.084456 6.420355 2.184751 6.595396 2.738978 1.108628 2.174699 5.400107 5.335242 6.630389 5.229117 4.073460 4.553777 5.283996 4.612390 6.501741 6.704471 6.994243 7.052909 3.082018 2.435168 7.694868 6.340777 2.678097 3.795972 1.781073 0.000000 7.124782 6.138337 4.691767 5.493125 3.956312 6.283070 6.212755 3.482614 7.792481 7.729974 3.497066 8.290012 2.179142 2.196293 1.106434 5.792856 5.201338 6.430714 4.950558 6.113832 6.163236 6.046644 6.079928 8.410681 8.156229 8.064793 8.328769 3.871946 4.341393 9.379480 8.249278 2.416242 2.580670 2.511941 2.554193 0.000000 6.213858 5.011806 4.098338 4.487352 3.098833 5.628410 4.966467 2.904944 7.010032 6.482573 2.733526 7.300338 2.182189 2.174481 1.107763 4.852729 4.900808 5.933773 5.173999 5.619999 5.727805 4.574259 4.972293 7.805440 7.294309 6.742216 6.996361 2.695533 3.793879 8.353754 7.366911 3.077167 2.431849 2.553735 3.088257 1.782313 0.000000 2.533718 4.866556 3.376182 5.898313 5.788709 6.269818 7.230513 4.716735 6.924185 7.774334 7.196142 8.077246 5.177706 7.482032 6.651460 3.616036 2.199315 1.087046 2.879446 7.145536 5.535292 7.264415 8.049540 7.457021 6.282252 7.210654 8.776944 7.693123 7.872320 8.654757 8.844849 5.293732 4.683699 8.536128 7.533532 7.202711 6.826347 0.000000 4.406470 5.716673 3.451938 6.181759 5.566323 6.340272 7.677398 4.279932 7.377585 8.530489 6.704636 8.654264 4.179249 6.523341 5.683409 4.499188 2.139084 2.630330 1.102525 6.904458 5.430852 7.840675 8.216397 7.743211 7.068041 8.271697 9.566485 7.441114 7.341675 9.418617 9.166115 3.787424 3.839050 7.560160 6.292593 5.946194 6.207402 2.530376 0.000000 4.711339 5.088319 2.822849 5.137600 4.379393 5.115431 6.655367 3.210743 6.329254 7.609566 5.369180 7.599658 3.152725 5.135550 4.595101 4.095137 2.167329 3.295248 1.105577 5.478442 4.197391 6.967308 7.012047 6.622483 6.264217 7.565289 8.637702 6.253627 5.871620 8.456921 7.943477 2.519448 3.297578 6.185603 4.731388 4.912859 5.332566 3.706764 1.785648 0.000000 4.790035 5.476467 3.052041 5.679018 4.687730 6.110993 7.066470 3.326868 7.389621 8.177189 5.568602 8.482193 2.705419 5.131534 4.098414 4.376671 2.195966 3.242984 1.103382 6.509637 5.379494 7.102832 7.476009 7.881782 7.265673 8.059196 9.127700 6.249427 6.339023 9.382026 8.867660 2.338470 2.263095 6.091502 5.004628 4.241351 4.634683 3.568448 1.779645 1.785549 0.000000 0.4279302 0.3270560 0.2126882 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= 236 236 236 236 236 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13203 NPrTT= 65444 LenC2= 12124 LenP2D= 39005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 8.47D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 237 237 237 237 237 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1128.88350516749 -1128.75835713962 0.125148027878 -1129.17990930213 -0.421552162511 -1129.25378968576 -0.073880383634 -1129.34342846357 -0.089638777810 -1129.34778449564 -0.004356032069 -1129.34857862323 -0.000794127593 -1129.34881941721 -0.000240793973 -1129.34883748338 -0.000018066174 -1129.34905859538 -0.000221111997 -1129.34905893748 -0.000000342101 -1129.34905906438 -0.000000126899 -1129.34905967717 -0.000000612796 -1129.34905975618 -0.000000079010 -1129.34905976187 -0.000000005687 -1129.34905976224 -0.000000000373 -1129.34905976232 -0.000000000080 -1129.34905976229 0.000000000034 -1129.34905976 18 1.125121360981e+03 -5.936170485710e+03 2.035887019711e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.15259768e+00 1.34095774e+00 1.70626256e-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 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022036547 -0.039047548 -0.005959387 -0.015475149 -0.001790790 -0.002261638 -0.002519176 -0.011150893 -0.000851399 0.011474941 0.000455763 0.000181879 -0.010911530 -0.001102332 -0.000820506 -0.002282549 0.000389189 0.004358335 -0.002660680 0.001226850 -0.003421704 0.006012706 -0.009378901 0.001167814 -0.002051138 -0.005819462 0.005362493 -0.002240852 -0.005520024 -0.005468053 -0.004399655 0.009280045 -0.001096551 -0.005499676 -0.003912071 0.000115241 0.009745256 0.004923640 -0.001707620 -0.002374072 0.006397133 0.001193758 0.002131954 0.003547170 -0.001695718 0.011783111 0.023388348 0.004420585 -0.002623872 0.012891715 -0.000753326 0.013445246 0.003450524 0.001291155 0.015548605 0.004076286 0.001048476 -0.002810477 -0.001747416 0.000224801 0.002207444 -0.000425230 -0.001131771 0.002357665 -0.000319001 0.000897242 -0.001997339 0.000850185 0.001548685 -0.000821514 0.000964811 0.002171332 0.000119382 0.002330590 -0.001292935 0.000393873 0.002488367 0.001600214 -0.001140710 0.001348770 -0.001889036 0.000351256 0.002372478 0.001521215 0.003142687 0.000747103 -0.004099194 -0.001217321 -0.001035511 0.000068286 -0.000009420 0.003642991 0.000200788 0.001099193 0.000951614 -0.002692114 -0.005646160 0.003493901 0.003962909 -0.000610860 0.000851749 -0.000797516 0.001083028 -0.001534791 0.000706747 0.001351404 -0.000493417 0.000527093 -0.001588546 -0.000548177 0.000100725 0.006976944 -0.003285912 0.000789978 -0.002107454 -0.003758596 -0.000328485 0.000550920 0.002385840 0.001149932 0.003249085 -0.001584989 0.001657269 0.039047548 0.006342925 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1129.36220666289 -1129.36237728204 -0.000170619150 -1129.36237100696 0.000006275079 -1129.36237900402 -0.000007997065 -1129.36249130105 -0.000112297030 -1129.36249180957 -0.000000508511 -1129.36249158849 0.000000221073 -1129.36249218318 -0.000000594685 -1129.36249223935 -0.000000056169 -1129.36249224208 -0.000000002735 -1129.36249224248 -0.000000000393 -1129.36249224251 -0.000000000030 -1129.36249224249 0.000000000013 -1129.36249224 13 1.124481046239e+03 -5.922179006095e+03 2.029291920033e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.102110 -14.051646 -13.971180 -9.981962 -9.955785 -9.942567 -9.935340 -9.919785 -9.910979 -9.909505 -9.901997 -9.899694 -9.899521 -9.896764 -9.882253 -9.877679 -9.875699 -9.875005 -9.871080 -7.703449 -5.725813 -5.721723 -5.713380 -0.916067 -0.826600 -0.775882 -0.739126 -0.733347 -0.699385 -0.688237 -0.670481 -0.655046 -0.641450 -0.606613 -0.579899 -0.562661 -0.540989 -0.533909 -0.521150 -0.505827 -0.489698 -0.452297 -0.440068 -0.422761 -0.414012 -0.404282 -0.399798 -0.394201 -0.387042 -0.384932 -0.377870 -0.367326 -0.362455 -0.361427 -0.354451 -0.350390 -0.335174 -0.327630 -0.325755 -0.316912 -0.312137 -0.305515 -0.291919 -0.290201 -0.287094 -0.280218 -0.265331 -0.264299 -0.260288 -0.249589 -0.243494 -0.204189 -0.195178 -0.154587 -0.028008 -0.020671 -0.007274 0.022878 0.047018 0.070009 0.085119 0.089095 0.102119 0.106832 0.108656 0.118885 0.121196 0.121827 0.127209 0.130633 0.133526 0.138606 0.145058 0.150156 0.156382 0.156947 0.161635 0.163384 0.173580 0.180070 0.181844 0.187203 0.191662 0.195789 0.200284 0.205109 0.208141 0.211884 0.215467 0.221857 0.224725 0.230272 0.231408 0.240495 0.244533 0.258957 0.260625 0.266729 0.272590 0.277332 0.280800 0.289918 0.294786 0.304217 0.310551 0.316843 0.319514 0.331405 0.337086 0.343323 0.349987 0.359249 0.364121 0.372409 0.375243 0.382789 0.391195 0.391882 0.399604 0.413978 0.421988 0.424922 0.436974 0.440850 0.450094 0.456511 0.464407 0.467982 0.477189 0.496550 0.497698 0.498970 0.506669 0.521679 0.532706 0.541670 0.546655 0.551898 0.562460 0.582725 0.591545 0.603278 0.615198 0.626443 0.643902 0.648567 0.660492 0.675378 0.701177 0.727773 0.734774 0.753648 0.766100 0.816053 0.830484 0.841688 0.854465 0.863842 0.876686 0.896889 0.916994 0.937004 0.949624 0.967822 0.971560 0.973510 0.998703 1.000288 1.017896 1.038032 1.057358 1.066258 1.085299 1.094134 1.108288 1.112184 1.120579 1.131221 1.136349 1.151041 1.163549 1.188134 1.193130 1.196884 1.216106 1.227826 1.244013 1.256702 1.270607 1.300060 1.302823 1.341842 1.384318 1.408870 1.419002 1.467041 1.491930 1.539769 1.563355 5.110867 5.123930 5.218929 7.453776 22.366077 22.426822 22.487322 22.547080 22.578771 22.603569 22.616683 22.629567 22.657949 22.667043 22.678539 22.687086 22.694575 22.712350 22.731345 22.816380 31.530487 31.610040 191.714457 121.095920 22.045220 22.045184 15.955278 15.957890 15.955649 15.959141 15.954491 15.955904 15.956655 15.953650 15.957880 15.956773 15.957847 15.956826 15.956508 15.958658 15.957975 15.957753 18.392311 17.454141 17.459135 17.472288 1.812723 1.865150 1.567802 1.612319 1.488543 1.640025 1.465302 1.676111 1.396338 1.542932 1.752880 1.418075 1.560185 1.663203 1.389302 1.513057 1.434093 1.288804 1.180923 1.337583 1.037510 1.261636 1.140488 1.145117 1.224486 0.993691 0.988787 1.193215 1.247551 1.195523 1.166384 1.340196 1.381712 1.211624 1.199332 1.250445 1.158687 1.647256 1.631802 1.337270 1.224182 1.223034 1.303402 1.240955 1.382595 1.339146 1.407212 1.337091 1.654218 1.777559 1.719985 1.559118 1.821685 2.088230 1.897796 2.256481 1.249041 1.210278 1.339792 1.182533 1.129842 1.204305 1.081225 1.313084 1.162177 1.245515 1.306616 1.005342 1.176686 1.336584 1.191623 1.151235 1.143273 1.169253 1.148399 1.375303 1.329665 1.402864 1.540560 1.419371 1.526090 1.411241 1.512681 1.372267 1.377846 1.229691 1.424722 1.215865 1.419100 1.441497 1.201109 1.466947 1.556109 1.416614 1.454263 1.663486 1.527877 1.435439 1.568812 1.502943 1.408304 1.485999 1.763415 1.605050 1.516465 1.866217 1.681799 1.623053 1.821907 1.561105 1.774294 1.445279 1.885295 1.814144 2.014017 2.119853 1.940553 1.720636 2.146776 2.204821 2.295142 2.195447 2.351972 2.249189 2.173734 2.308343 2.354750 2.834834 2.021166 2.318425 2.063953 2.395453 2.041504 2.378757 2.992103 2.669741 2.509573 2.222501 2.093360 2.269329 2.300546 2.153092 2.273955 2.080243 2.138810 1.972942 2.084046 2.099237 1.741319 2.044282 2.437952 2.516891 2.235762 2.879059 2.877854 2.596247 2.978322 2.739348 2.818347 3.071517 2.876243 3.072544 2.992950 3.092746 3.020573 3.009697 3.007810 2.791224 2.886748 2.643200 2.642833 2.792397 2.848775 2.748983 2.648028 2.659642 2.697370 2.637229 2.741376 2.745908 2.756838 2.739709 2.832773 2.697953 2.871292 2.968066 2.722832 3.035799 2.787234 2.901950 3.008111 3.154060 3.362256 3.270507 3.574539 3.990827 13.838827 13.891389 13.873158 29.792558 57.402870 57.410302 57.404889 57.419245 57.408436 57.403199 57.406429 57.412592 57.399830 57.391545 57.375339 57.389850 57.367430 57.391045 57.402175 57.404873 80.071399 80.068411 495.281140 1.124481046239D+03 PT3988.300S 2017-11-20T22:58:11.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.325494 0.020466 -0.336858 0.177142 0.211617 -0.474217 -0.494223 0.172613 -0.397803 -0.403871 -0.527623 -0.389601 -0.414575 -0.438245 -0.446538 -0.413302 0.678467 -0.805931 -0.779836 0.187488 0.222303 0.221028 0.209809 0.188356 0.225182 0.228493 0.188177 0.219906 0.217768 0.198074 0.184475 0.214759 0.202855 0.210157 0.206827 0.211435 0.212017 0.289695 0.243724 0.230954 0.223342 0.00000 -9.94257 -9.93534 -9.91979 -9.91098 -9.90951 -9.90200 -9.89969 -9.89952 -9.89676 -9.88225 -9.87768 -9.87570 -9.87501 -9.87108 -7.70345 -5.72581 -5.72172 -5.71338 -0.91607 -0.82660 -0.77588 -0.73913 -0.73335 -0.69939 -0.68824 -0.67048 -0.65505 -0.64145 -0.60661 -0.57990 -0.56266 -0.54099 -0.53391 -0.52115 -0.50583 -0.48970 -0.45230 -0.44007 -0.42276 -0.41401 -0.40428 -0.39980 -0.39420 -0.38704 -0.38493 -0.37787 -0.36733 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5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 0.74108 1.22729 0.97854 1.00670 1.09420 0.85501 1.79238 1.79674 1.80571 0.21137 0.21071 0.20965 0.62709 0.68256 0.79359 0.37273 0.54058 0.78975 1.15971 0.83031 0.87006 0.79870 0.99831 0.96463 0.96773 0.06395 0.08975 0.25945 1.15916 0.83104 0.81660 0.76393 0.98531 0.96717 1.13615 0.12798 0.14849 0.37353 1.17441 0.81378 0.72311 0.64220 0.87653 0.79632 0.86749 -0.00791 -0.07061 0.04582 1.17435 0.81377 0.73727 0.46951 0.89945 0.88822 0.79219 -0.10843 -0.06843 0.20249 1.17433 0.81409 0.72394 0.64331 0.89640 0.89512 0.85587 0.14544 0.18243 0.13645 1.17429 0.81412 0.72294 0.65417 0.86529 0.89268 0.90249 0.08598 0.15458 0.20897 1.17436 0.81387 0.74792 0.38311 0.94098 0.77566 0.84538 -0.03710 -0.08975 0.23274 1.17429 0.81424 0.72261 0.63145 0.85730 0.89589 0.90410 0.06004 0.17211 0.15283 1.17428 0.81422 0.72082 0.64372 0.88264 0.90479 0.87289 0.12173 0.17175 0.10683 1.17425 0.81416 0.72098 0.65920 0.89871 0.85990 0.91951 0.16656 0.09616 0.21222 1.17431 0.81427 0.72337 0.62315 0.88252 0.90645 0.86162 0.14376 0.17929 0.07885 1.17424 0.81417 0.72248 0.64621 0.88547 0.87633 0.91857 0.15913 0.08983 0.18231 1.17428 0.81423 0.72046 0.64303 0.85734 0.89706 0.90459 0.05736 0.17762 0.18362 1.17428 0.81423 0.72099 0.64624 0.88926 0.86561 0.90363 0.11976 0.11191 0.18319 1.17440 0.81416 0.76575 0.50380 0.89675 0.83584 0.81917 0.17605 0.12748 0.23742 1.17438 0.81426 0.76393 0.21213 0.81847 0.89146 0.85440 -0.12713 -0.09694 0.08429 1.17432 0.81422 0.73371 0.73873 0.85952 0.91795 0.85009 0.23320 0.16500 0.25823 1.17418 0.81432 0.72390 0.72828 0.89755 0.93663 0.90247 0.19033 0.21451 0.19666 0.51381 0.28960 0.51542 0.26691 0.51400 0.27208 0.51717 0.29276 0.51488 0.29874 0.51193 0.26755 0.51100 0.25575 0.51539 0.29928 0.51207 0.26516 0.51331 0.26359 0.51548 0.28604 0.51401 0.30536 0.51427 0.26766 0.51287 0.25641 0.51476 0.27473 0.51347 0.28322 0.51481 0.27750 0.51321 0.27473 0.50820 0.22149 0.50904 0.25429 0.50713 0.25466 0.51095 0.24707 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 S N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.264332 -0.002597 -0.309365 0.138857 0.199612 -0.467380 -0.475501 0.212839 -0.384864 -0.413666 -0.521637 -0.387596 -0.468729 -0.429593 -0.429099 -0.350839 0.610738 -0.744954 -0.778822 0.196599 0.217669 0.213922 0.190070 0.186384 0.220528 0.233249 0.185335 0.222768 0.223098 0.198472 0.180628 0.218070 0.230720 0.210512 0.203309 0.207693 0.212060 0.270312 0.236670 0.238212 0.241986 0.00000 1.06061214e+00 1.21138540e+00 7.44659086e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6958 3.0790 1.8927 4.5089 -111.5171 -121.1139 -124.5906 -3.0817 2.4026 -3.8598 7.5568 -2.0400 -5.5168 -3.0817 2.4026 -3.8598 26.3306 53.1143 47.7407 10.1801 3.2851 27.3008 -5.2219 20.9818 17.0512 -2.8580 -3844.9443 -2838.0285 -660.7503 -13.9583 48.3725 -2.3619 -43.0409 8.3089 -44.0791 -1063.5355 -774.0753 -604.0594 -27.5167 3.2379 19.4689 0 -1129.3624922 7.678E-9 6.019E-5 5.6182752,-1.5167001,-4.1015751,-2.2911545,1.7862985,-2.8696499 C01 [X(C16H22N2S1)] 1.0606121 1.2113854 0.7446591 @ -0.000171031 0.000084049 -0.000086932 -0.000128880 -0.000021990 0.000099081 -0.000195298 0.000133184 -0.000084474 0.000232212 0.000035096 0.000107533 0.000070512 0.000019053 -0.000037704 -0.000008983 0.000009491 -0.000089629 -0.000103528 0.000038390 -0.000036505 -0.000050282 -0.000185613 0.000036482 -0.000019155 -0.000066952 -0.000034837 0.000018011 -0.000045557 -0.000032588 -0.000016361 -0.000036650 0.000009266 0.000031159 -0.000028250 -0.000005846 0.000058653 -0.000019837 0.000020651 0.000061811 0.000014091 0.000085401 -0.000081704 0.000069979 -0.000029075 0.000153646 -0.000003479 0.000079154 -0.000086155 -0.000000879 -0.000081340 0.000173950 0.000000134 0.000075368 0.000102399 0.000102112 0.000089243 -0.000029319 0.000004368 -0.000015508 -0.000003617 -0.000004621 -0.000004836 0.000022157 0.000007673 -0.000000095 0.000013597 -0.000034161 0.000044339 -0.000000489 0.000027073 -0.000011297 0.000006259 0.000002298 -0.000011898 0.000014634 -0.000023191 -0.000012190 0.000017824 0.000016464 -0.000002948 0.000037727 0.000008767 -0.000017219 -0.000017898 -0.000009001 -0.000008914 0.000020429 -0.000003444 -0.000012669 0.000004165 0.000010394 -0.000016348 -0.000027311 -0.000009628 0.000021917 0.000039731 -0.000039897 -0.000025449 -0.000006708 -0.000005951 -0.000024906 -0.000013644 -0.000017362 -0.000022000 0.000003892 -0.000014987 0.000037820 -0.000005859 -0.000010951 0.000009614 0.000010646 0.000023431 0.000025136 -0.000032967 -0.000019670 -0.000005938 -0.000027297 -0.000016560 -0.000010316 -0.000066931 0.000012582 -0.000019545 252.24959999999987 AuxInfo=1/0/N:19,12,14,15,9,10,11,13,6,7,18,17,5,8,16,4,2,3,1/E:(5,6)(9,10)/CRV:11.3,12.3,13.3,14.3,15.3,17.2/rA:41SN2NCC3CCC3CCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s3s5;s6;s7;s5;s9s10;s8;s11;s13s14;s1s2s3;s3;s1s17;s17;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000210636 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H22N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.24959999999987 0 1 AuxInfo=1/0/N:19,12,14,15,9,10,11,13,6,7,18,17,5,8,16,4,2,3,1/E:(5,6)(9,10)/CRV:11.3,12.3,13.3,14.3,15.3,17.2/rA:41SN2NCC3CCC3CCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s3s5;s6;s7;s5;s9s10;s8;s11;s13s14;s1s2s3;s3;s1s17;s17;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-928.inp" -scrdir="/scratch/" chk=000210636-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 000210636 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 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000520 0.000096 0.048168 0.016251 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.409904e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1639.0435396562 242 556 242 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 41 41 41 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 0 252.24959999999987 AuxInfo=1/0/N:19,12,14,15,9,10,11,13,6,7,18,17,5,8,16,4,2,3,1/E:(5,6)(9,10)/CRV:11.3,12.3,13.3,14.3,15.3,17.2/rA:41SN2NCC3CCC3CCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s3s5;s6;s7;s5;s9s10;s8;s11;s13s14;s1s2s3;s3;s1s17;s17;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.781728 0.000000 2.680837 2.432125 0.000000 4.152960 1.508359 2.838755 0.000000 4.559889 2.504130 2.420003 1.542298 0.000000 4.764434 2.498079 3.474518 1.568466 2.537257 0.000000 5.211811 2.453748 4.261768 1.556340 2.581797 2.548911 0.000000 4.001196 2.854067 1.446757 2.529698 1.371776 3.328384 3.802320 0.000000 5.144547 3.026979 4.604053 2.594188 3.932622 1.546448 2.984445 4.729946 0.000000 5.527749 2.959748 5.200135 2.570028 3.950616 2.971844 1.545235 5.058507 2.542394 0.000000 6.041656 3.855280 3.838309 2.631890 1.521828 3.431093 2.968013 2.522437 4.783734 4.463552 0.000000 6.024645 3.590969 5.581299 3.024677 4.431234 2.554506 2.552053 5.499627 1.546756 1.546615 4.961547 0.000000 5.047297 4.321208 2.538975 3.964775 2.554191 4.720804 5.067770 1.523280 6.187873 6.443206 3.010413 6.924626 0.000000 6.807151 5.049196 4.315282 3.980878 2.564253 4.625258 4.502756 2.870503 6.092958 6.000641 1.543306 6.426636 2.529279 0.000000 6.268889 5.075460 3.846285 4.412852 2.887434 5.293825 5.124420 2.540430 6.775191 6.636757 2.525144 7.234858 1.544120 1.541103 0.000000 1.845418 1.290598 1.429579 2.386021 2.744352 3.164425 3.619157 2.424591 3.897598 4.245544 4.242613 4.745545 3.755763 5.118702 4.827599 0.000000 2.680155 3.634957 1.426196 4.233381 3.783127 4.675040 5.667443 2.595513 5.701262 6.514412 5.110351 6.819503 3.080687 5.311737 4.583567 2.402626 0.000000 1.816186 3.831204 2.331152 4.829034 4.725275 5.287802 6.160574 3.709246 6.016390 6.766453 6.151808 7.117450 4.335285 6.527776 5.778571 2.559022 1.370337 0.000000 4.137285 4.965858 2.582162 5.273092 4.528417 5.518877 6.752686 3.221967 6.683984 7.712359 5.616402 7.887600 3.101849 5.426769 4.619986 3.817582 1.510155 2.538514 0.000000 5.789759 3.447201 4.165926 2.181148 2.718531 1.110381 2.818584 3.671890 2.184730 3.390741 3.121091 2.839113 4.862734 4.236052 5.189973 4.101561 5.377244 6.160919 6.018683 0.000000 4.400721 2.736299 2.985817 2.192320 2.753884 1.107046 3.504897 3.085723 2.195827 3.971790 3.844056 3.517932 4.414492 4.766268 5.254015 2.940959 3.967865 4.624127 4.680177 1.783754 0.000000 5.195251 2.669575 4.395961 2.180817 2.828915 3.506722 1.106711 3.913889 3.988483 2.188396 3.124813 3.512284 5.032863 4.567636 4.965898 3.731789 5.767981 6.199938 6.909988 3.823618 4.341277 0.000000 6.188228 3.424762 4.889798 2.190347 2.796909 2.826883 1.107621 4.154327 3.381093 2.171724 2.625338 2.809499 5.249472 4.137762 5.051867 4.490825 6.313186 6.969776 7.232526 2.643760 3.835502 1.787992 0.000000 5.903809 4.032782 5.306979 3.545468 4.716642 2.182933 3.985490 5.441335 1.107865 3.509890 5.478726 2.196461 6.832688 6.675702 7.451479 4.748304 6.282414 6.623093 7.112465 2.499156 2.532845 5.033589 4.200067 0.000000 4.391319 2.710277 4.409790 2.870486 4.274504 2.174202 3.395831 4.856589 1.106700 2.811956 5.364725 2.174964 6.364732 6.658022 7.124375 3.473047 5.366911 5.439622 6.484548 3.091361 2.499550 4.221997 4.062927 1.784258 0.000000 4.823455 2.600979 5.016971 2.818821 4.261878 3.352811 2.168066 5.155941 2.802436 1.105821 5.045791 2.178927 6.589874 6.543940 6.958658 3.841314 6.220144 6.256658 7.542404 4.044752 4.168579 2.495070 3.077936 3.822239 2.618404 0.000000 6.467342 3.947713 6.185985 3.524479 4.756118 3.983705 2.181783 5.938041 3.508457 1.107537 5.012636 2.193678 7.239768 6.550024 7.251647 5.237009 7.521854 7.766764 8.723767 4.228313 5.026318 2.515152 2.494023 4.361034 3.820911 1.786134 0.000000 6.321452 4.056962 4.410755 2.970229 2.162380 4.052269 2.798569 3.188332 5.215128 4.315491 1.109925 5.102475 3.634118 2.180698 2.916494 4.595159 5.715178 6.633591 6.361914 3.828190 4.630574 2.616748 2.442181 6.023824 5.748842 4.894308 4.665065 0.000000 6.639087 4.235172 4.503074 2.793442 2.156067 3.155264 2.932723 3.300633 4.403940 4.254647 1.109354 4.485467 3.913197 2.180726 3.477133 4.795752 5.798003 6.826352 6.275456 2.526525 3.711206 3.390005 2.267994 4.959464 5.175195 5.022788 4.750658 1.765815 0.000000 6.526181 4.343608 6.441845 4.029973 5.490101 3.514163 3.513588 6.501327 2.189851 2.191660 6.061596 1.107358 7.958367 7.533028 8.317173 5.478602 7.604511 7.754598 8.724104 3.849569 4.359641 4.355392 3.817961 2.542859 2.495170 2.513073 2.534139 6.157510 5.581117 0.000000 6.912511 4.344615 6.111974 3.432668 4.608505 2.841260 2.826620 5.794991 2.185023 2.185386 4.819117 1.111173 7.110178 6.231101 7.241796 5.471993 7.399148 7.857814 8.336360 2.674821 3.854824 3.834078 2.629558 2.509478 3.092082 3.095802 2.515331 4.976384 4.129348 1.781728 0.000000 5.552432 4.992322 2.978232 4.571780 3.215160 5.005445 5.796526 2.178188 6.502130 7.117033 3.613865 7.394434 1.108298 2.901438 2.174629 4.341382 3.216399 4.569841 2.747775 5.056030 4.513638 5.915082 5.902569 6.993191 6.718587 7.303392 7.967906 4.420503 4.323010 8.423850 7.523937 0.000000 4.797480 4.614867 2.672279 4.586386 3.322124 5.479357 5.669710 2.154618 6.859789 6.995743 3.912277 7.602829 1.107327 3.478534 2.179516 3.851862 2.845052 3.947176 2.877687 5.770946 5.132514 5.479134 5.994854 7.564875 6.884628 6.992522 7.787347 4.345554 4.894248 8.591445 7.901476 1.777246 0.000000 7.806668 5.937260 5.381187 4.803281 3.499411 5.466188 5.040706 3.934822 6.863226 6.534006 2.183211 7.011316 3.498716 1.106243 2.194018 6.113000 6.382295 7.582582 6.470058 4.956180 5.725643 5.022218 4.504083 7.436467 7.502879 7.167995 6.930149 2.420730 2.589267 8.108723 6.692754 3.856326 4.339459 0.000000 7.080057 5.416350 4.461237 4.297093 2.948633 4.579803 5.016239 3.104562 6.084456 6.420355 2.184752 6.595396 2.738979 1.108628 2.174699 5.400107 5.335243 6.630390 5.229117 4.073460 4.553777 5.283996 4.612390 6.501742 6.704471 6.994244 7.052909 3.082018 2.435169 7.694868 6.340777 2.678097 3.795972 1.781073 0.000000 7.124783 6.138337 4.691767 5.493125 3.956312 6.283070 6.212755 3.482614 7.792481 7.729974 3.497066 8.290012 2.179142 2.196293 1.106435 5.792856 5.201339 6.430715 4.950559 6.113832 6.163236 6.046643 6.079928 8.410682 8.156229 8.064794 8.328769 3.871946 4.341393 9.379480 8.249278 2.416242 2.580670 2.511941 2.554194 0.000000 6.213858 5.011806 4.098338 4.487352 3.098833 5.628411 4.966467 2.904944 7.010032 6.482572 2.733526 7.300338 2.182190 2.174481 1.107764 4.852729 4.900809 5.933774 5.174000 5.619999 5.727805 4.574259 4.972293 7.805441 7.294309 6.742217 6.996361 2.695533 3.793879 8.353754 7.366910 3.077168 2.431850 2.553734 3.088257 1.782313 0.000000 2.533718 4.866556 3.376182 5.898312 5.788709 6.269818 7.230514 4.716735 6.924185 7.774334 7.196142 8.077246 5.177706 7.482032 6.651460 3.616037 2.199314 1.087046 2.879446 7.145536 5.535292 7.264415 8.049540 7.457021 6.282252 7.210654 8.776943 7.693123 7.872320 8.654757 8.844849 5.293731 4.683698 8.536127 7.533532 7.202712 6.826347 0.000000 4.406471 5.716674 3.451939 6.181760 5.566323 6.340272 7.677399 4.279933 7.377586 8.530490 6.704637 8.654264 4.179249 6.523341 5.683410 4.499189 2.139085 2.630330 1.102525 6.904458 5.430853 7.840675 8.216398 7.743211 7.068041 8.271697 9.566485 7.441115 7.341676 9.418618 9.166115 3.787424 3.839050 7.560160 6.292594 5.946194 6.207403 2.530376 0.000000 4.711340 5.088319 2.822850 5.137600 4.379393 5.115431 6.655367 3.210744 6.329254 7.609566 5.369181 7.599658 3.152726 5.135550 4.595101 4.095137 2.167330 3.295249 1.105577 5.478442 4.197391 6.967308 7.012048 6.622483 6.264217 7.565289 8.637702 6.253628 5.871620 8.456922 7.943477 2.519448 3.297578 6.185603 4.731388 4.912859 5.332566 3.706764 1.785648 0.000000 4.790034 5.476467 3.052041 5.679018 4.687729 6.110993 7.066470 3.326868 7.389621 8.177189 5.568603 8.482193 2.705419 5.131534 4.098415 4.376671 2.195966 3.242984 1.103382 6.509637 5.379494 7.102832 7.476009 7.881782 7.265673 8.059196 9.127700 6.249427 6.339023 9.382026 8.867660 2.338470 2.263095 6.091502 5.004629 4.241352 4.634684 3.568447 1.779645 1.785549 0.000000 C16H22N2S 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 0 252.24959999999987 AuxInfo=1/0/N:19,12,14,15,9,10,11,13,6,7,18,17,5,8,16,4,2,3,1/E:(5,6)(9,10)/CRV:11.3,12.3,13.3,14.3,15.3,17.2/rA:41SN2NCC3CCC3CCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s3s5;s6;s7;s5;s9s10;s8;s11;s13s14;s1s2s3;s3;s1s17;s17;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4279302 0.3270560 0.2126882 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= 13203 NPrTT= 65444 LenC2= 12124 LenP2D= 39005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 8.47D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 236 236 236 236 236 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1128.91455573919 -1128.69976137425 0.214794364937 -1129.14721602434 -0.447454650091 -1129.31058142992 -0.163365405574 -1129.35532549162 -0.044744061704 -1129.36152231039 -0.006196818769 -1129.36202620641 -0.000503896018 -1129.36222249632 -0.000196289912 -1129.36224468079 -0.000022184473 -1129.36224579017 -0.000001109380 -1129.36242261347 -0.000176823298 -1129.36242333432 -0.000000720849 -1129.36242280452 0.000000529797 -1129.36242364239 -0.000000837865 -1129.36242368493 -0.000000042544 -1129.36242368723 -0.000000002301 -1129.36242368745 -0.000000000213 -1129.36242368747 -0.000000000025 -1129.36242368756 -0.000000000094 -1129.36242369 19 1.124481401036e+03 -5.922179212095e+03 2.029291847715e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654870. IVT= 197632 IEndB= 197632 NGot= 939524096 MDV= 507043559 LenX= 507043559 LenY= 506984554 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439469235. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 3.83D+02 8.50D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.80D+02 2.36D+00. 123 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 6.49D-01 6.77D-02. 123 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 4.21D-04 2.78D-03. 63 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 5.91D-08 2.26D-05. 6 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 5.77D-12 2.79D-07. 2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 2.22D-15 4.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 563 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.583 -16.309 213.180 8.739 8.277 138.452 421.592 -58.443 386.109 26.716 36.196 245.028 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4185S 2017-11-20T23:15:56.000+01:00 -88.10212 -14.05164 -13.97117 -9.98196 -9.95578 -9.94258 -9.93533 -9.91979 -9.91098 -9.90951 -9.90201 -9.89970 -9.89953 -9.89676 -9.88225 -9.87766 -9.87569 -9.87500 -9.87107 -7.70346 -5.72582 -5.72173 -5.71339 -0.91607 -0.82660 -0.77589 -0.73912 -0.73334 -0.69938 -0.68824 -0.67049 -0.65504 -0.64145 -0.60662 -0.57990 -0.56266 -0.54099 -0.53391 -0.52115 -0.50583 -0.48970 -0.45230 -0.44007 -0.42275 -0.41401 -0.40428 -0.39980 -0.39420 -0.38704 -0.38493 -0.37787 -0.36733 -0.36246 -0.36143 -0.35445 -0.35039 -0.33518 -0.32763 -0.32575 -0.31692 -0.31214 -0.30552 -0.29192 -0.29020 -0.28709 -0.28022 -0.26533 -0.26430 -0.26029 -0.24959 -0.24349 -0.20419 -0.19518 -0.15459 -0.02801 -0.02067 -0.00728 0.02287 0.04701 0.07001 0.08512 0.08911 0.10212 0.10683 0.10866 0.11889 0.12120 0.12183 0.12722 0.13064 0.13352 0.13861 0.14506 0.15016 0.15638 0.15695 0.16164 0.16339 0.17358 0.18007 0.18185 0.18720 0.19167 0.19579 0.20029 0.20511 0.20814 0.21189 0.21547 0.22186 0.22473 0.23028 0.23141 0.24050 0.24454 0.25896 0.26062 0.26673 0.27260 0.27733 0.28080 0.28993 0.29479 0.30423 0.31057 0.31685 0.31951 0.33140 0.33710 0.34333 0.34999 0.35925 0.36412 0.37243 0.37525 0.38279 0.39120 0.39188 0.39960 0.41399 0.42198 0.42492 0.43698 0.44086 0.45010 0.45651 0.46441 0.46799 0.47719 0.49655 0.49770 0.49899 0.50667 0.52169 0.53272 0.54168 0.54667 0.55190 0.56246 0.58271 0.59155 0.60324 0.61520 0.62645 0.64390 0.64857 0.66051 0.67538 0.70118 0.72780 0.73480 0.75364 0.76611 0.81608 0.83052 0.84169 0.85448 0.86384 0.87669 0.89689 0.91700 0.93701 0.94963 0.96787 0.97156 0.97353 0.99870 1.00029 1.01791 1.03802 1.05737 1.06628 1.08530 1.09413 1.10830 1.11220 1.12060 1.13122 1.13635 1.15104 1.16355 1.18815 1.19313 1.19688 1.21610 1.22782 1.24402 1.25670 1.27063 1.30006 1.30281 1.34184 1.38433 1.40888 1.41901 1.46704 1.49194 1.53978 1.56336 5.11085 5.12393 5.21891 7.45378 22.36608 22.42682 22.48732 22.54708 22.57877 22.60357 22.61668 22.62957 22.65795 22.66704 22.67854 22.68709 22.69458 22.71236 22.73135 22.81637 31.53049 31.61005 191.71445 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 S N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.264334 -0.002904 -0.309322 0.139666 0.199385 -0.467644 -0.475724 0.212711 -0.384950 -0.413666 -0.521609 -0.387450 -0.468574 -0.429475 -0.429239 -0.350807 0.610945 -0.744953 -0.778850 0.196646 0.217712 0.213893 0.190061 0.186386 0.220538 0.233235 0.185327 0.222763 0.223097 0.198441 0.180580 0.218030 0.230696 0.210520 0.203281 0.207692 0.212086 0.270318 0.236662 0.238195 0.241966 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 S N N C C C C C C C C C C C C C C C C 0.264334 -0.002904 -0.309322 0.139666 0.199385 -0.053286 -0.071770 0.212711 0.021974 0.004896 -0.075749 -0.008428 -0.019848 -0.015674 -0.009462 -0.350807 0.610945 -0.474635 -0.062026 0.00000 9.89579529e-01 1.28896381e+00 7.12052783e-01 2.37583396e+02 -1.63093211e+01 2.13180023e+02 8.73918350e+00 8.27665549e+00 1.38452180e+02 -13.2546 -6.8531 -0.0019 -0.0016 -0.0008 12.7118 36.0861 77.6980 81.5035 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.7289 77.6694 81.4227 106.6703 129.1501 168.3057 179.6195 199.2732 208.6147 220.9395 236.1906 254.9322 272.1940 309.9929 331.9526 342.9718 356.2409 367.1931 422.2368 452.4213 463.0779 476.2724 487.7227 502.4885 522.5136 527.5427 547.8524 584.0556 609.9729 635.5245 672.8793 689.2160 740.9407 773.6462 782.6034 816.2929 827.1173 840.7469 848.9015 871.6978 892.9438 908.3159 917.4381 927.6239 937.8441 964.6933 990.6096 1002.5434 1016.7224 1046.4463 1049.9035 1061.5599 1072.7568 1083.4971 1097.6539 1102.8232 1135.5078 1137.9041 1142.7243 1149.4954 1164.8888 1171.7700 1190.2009 1202.4658 1242.1451 1249.8503 1261.0005 1271.3618 1275.5207 1282.7197 1315.8148 1328.3499 1336.6423 1336.9795 1340.8730 1343.8062 1347.6149 1355.7059 1357.6967 1359.0209 1405.2827 1446.4772 1453.1938 1454.9046 1456.0925 1461.7503 1465.6340 1466.4567 1470.5406 1473.6511 1475.0853 1486.9431 1595.1047 1626.5083 1661.0147 2953.2316 2955.2824 2962.2545 2966.2188 2976.4652 2980.5630 2983.6776 2984.0301 2989.3024 2991.2658 2997.7752 3021.5157 3024.1594 3028.5794 3040.4657 3041.6902 3047.2310 3051.0808 3058.8605 3072.6572 3097.0048 3243.7399 4.0786 3.4188 4.1322 3.1376 2.8396 2.6379 1.3906 3.4523 3.3507 2.5604 3.3294 2.3907 2.4321 2.1307 3.0603 2.7977 2.3745 3.2312 2.9893 4.1952 3.5975 2.3889 3.1604 4.4994 2.4224 3.9514 4.1491 4.5175 5.2057 5.9488 3.1436 1.2970 3.5712 1.5161 4.1880 3.2877 2.5607 1.6378 1.9022 2.9851 2.2462 2.1739 1.6142 1.4919 2.4811 3.1103 2.7326 1.6488 2.4056 1.4435 1.8025 1.6483 2.6162 2.0243 1.6147 1.8839 1.2227 1.9327 2.3787 1.8935 2.0143 1.5816 2.1629 2.1091 1.8338 1.2712 1.3460 1.3483 1.2705 1.5821 1.3650 1.7130 1.4460 1.5361 1.5624 1.4337 2.0453 1.5803 1.7332 1.8822 1.2357 1.0881 1.0932 1.0856 1.0829 1.0797 1.0812 1.0769 1.0871 1.0932 1.0921 1.0827 7.3251 8.5854 8.1785 1.0597 1.0635 1.0611 1.0595 1.0692 1.0598 1.0623 1.0630 1.0377 1.0625 1.0925 1.0980 1.0960 1.0982 1.1011 1.0988 1.1026 1.1042 1.1019 1.0978 1.0982 1.0964 0.0031 0.0122 0.0161 0.0210 0.0279 0.0440 0.0264 0.0808 0.0859 0.0736 0.1094 0.0915 0.1062 0.1206 0.1987 0.1939 0.1775 0.2567 0.3140 0.5059 0.4545 0.3193 0.4429 0.6694 0.3897 0.6479 0.7337 0.9079 1.1412 1.4156 0.8386 0.3630 1.1551 0.5346 1.5113 1.2907 1.0321 0.6821 0.8076 1.3364 1.0552 1.0567 0.8005 0.7564 1.2858 1.7054 1.5799 0.9764 1.4651 0.9313 1.1706 1.0944 1.7739 1.4001 1.1462 1.3500 0.9289 1.4744 1.8301 1.4741 1.6104 1.2795 1.8052 1.7968 1.6671 1.1700 1.2610 1.2840 1.2178 1.5338 1.3925 1.7809 1.5221 1.6178 1.6550 1.5253 2.1885 1.7113 1.8824 2.0482 1.4378 1.3414 1.3602 1.3540 1.3527 1.3592 1.3683 1.3645 1.3851 1.3988 1.4000 1.4104 10.9810 13.3820 13.2944 5.4453 5.4724 5.4860 5.4924 5.5811 5.5474 5.5720 5.5766 5.4631 5.6011 5.7846 5.9064 5.9055 5.9349 5.9971 5.9897 6.0322 6.0564 6.0746 6.1067 6.2062 6.7970 1.0185 0.2058 0.4682 1.1910 0.1000 1.0867 0.5412 0.9700 2.2123 1.4619 0.9984 0.5963 2.6878 1.3496 1.9184 0.5362 2.7841 0.5611 3.0267 2.3766 0.7672 3.4016 6.7544 4.3785 3.9393 0.6115 3.8889 1.2517 10.4697 6.1450 0.2224 54.5255 5.0664 1.1834 11.6822 18.0994 0.9141 1.5120 8.8629 2.4421 4.8195 5.6317 6.7014 4.6931 8.9057 2.9511 19.9061 0.3087 0.7304 5.1624 2.7042 0.9024 22.2328 6.2267 0.3867 4.6259 1.5096 3.0626 4.9065 12.6524 6.1329 4.3853 8.2828 11.7411 18.9585 5.1926 5.9389 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