Gaussian 09 GINC-KIMIK2110 CBGUSER 000031829 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 292.1562999999998 0 1 AuxInfo=1/0/N:22,16,19,18,13,21,15,20,14,12,17,11,8,10,9,6,7,4,3,5,1,2/CRV:3.3,6.3,8.3,17.1/rA:42OOOOOOO1CCCCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s2s9;s3s8;s1s9;s4s11s12;s2s10;s8;s5s10;s6s10;s15;s7s17;s19s20;s21;s11;s12;s13;s13;s14;s15;s16;s16;s16;s17;s18;s18;s19;s3;s4;s5;s6;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28839.inp" -scrdir="/scratch/" chk=000031829.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000031829 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 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 16 17 17 18 18 19 19 20 21 22 22 22 9 13 11 15 12 36 14 37 17 38 18 39 20 9 10 12 16 11 13 15 17 18 14 23 14 24 25 26 27 19 28 29 30 31 20 32 33 34 21 35 21 22 40 41 42 1.4361 1.4348 1.431 1.4392 1.4278 0.9721 1.4147 0.9723 1.4185 0.9715 1.4065 0.9722 1.2307 1.5183 1.6112 1.5907 1.5341 1.4893 1.509 1.5712 1.5605 1.5562 1.5354 1.0944 1.55 1.0922 1.0823 1.0817 1.0973 1.5034 1.0962 1.0976 1.0901 1.0926 1.5256 1.0932 1.0927 1.0942 1.3394 1.0885 1.4894 1.4956 1.0948 1.0949 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 14 17 18 9 9 9 10 10 12 1 1 8 8 11 8 8 8 15 15 17 2 2 2 9 9 14 3 3 3 8 8 14 1 1 9 9 25 4 4 4 11 11 12 2 2 2 10 10 19 8 8 8 29 29 30 5 5 5 10 10 20 6 6 6 10 10 33 15 15 21 7 7 17 19 19 20 21 21 21 40 40 41 2 3 4 5 6 8 8 8 8 8 8 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 15 36 37 38 39 10 12 16 12 16 16 8 11 11 13 13 15 17 18 17 18 18 9 14 23 14 23 23 8 14 24 14 24 24 25 26 25 26 26 11 12 27 12 27 27 10 19 28 19 28 28 29 30 31 30 31 31 10 20 32 20 32 32 10 33 34 33 34 34 21 35 35 17 21 21 20 22 22 40 41 42 41 42 42 116.5248 107.5277 107.458 108.7115 107.3691 105.3442 99.9758 114.0288 109.7258 114.6803 111.9333 116.1759 114.3737 105.1825 127.8659 124.749 108.2641 113.1299 110.1959 107.3918 109.5192 108.263 108.0993 113.7396 107.9402 101.505 113.9678 111.5839 112.2026 108.1708 106.1349 105.8986 113.2692 111.1352 117.5738 117.3455 118.2913 119.1418 114.6982 112.136 112.6817 107.7119 104.9607 109.8326 109.4932 113.6037 105.7412 107.8802 114.5869 109.0485 105.4844 110.4869 113.6371 113.0525 104.5313 104.6998 109.7227 111.8548 106.6505 107.5857 112.7657 111.8525 105.7359 107.3738 108.7679 108.5397 112.4014 112.4624 107.193 125.9415 115.4563 118.5966 121.8615 119.9741 118.1171 118.4838 123.54 117.976 110.442 110.4574 111.9696 108.5575 107.6323 107.6537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 15 15 15 11 11 11 36 36 36 37 37 37 38 38 38 39 39 39 10 10 10 12 12 12 16 16 16 9 9 9 12 12 12 16 16 16 9 9 9 10 10 10 16 16 16 9 9 9 10 10 10 12 12 12 1 1 1 8 8 8 13 13 13 8 8 11 11 8 8 8 17 17 17 18 18 18 8 8 8 15 15 15 18 18 18 8 8 8 15 15 15 17 17 17 2 2 2 9 9 9 23 23 23 3 3 3 8 8 8 24 24 24 2 2 10 10 28 28 5 5 10 10 32 32 15 15 35 35 7 7 17 17 19 19 19 20 20 20 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 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 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 11 11 11 15 15 15 12 12 12 14 14 14 17 17 17 18 18 18 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 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 9 14 23 10 19 28 8 14 24 11 12 27 10 20 32 10 33 34 1 11 13 1 11 13 1 11 13 15 17 18 15 17 18 15 17 18 3 14 24 3 14 24 3 14 24 29 30 31 29 30 31 29 30 31 2 14 23 2 14 23 2 14 23 25 26 25 26 2 19 28 2 19 28 2 19 28 5 20 32 5 20 32 5 20 32 6 33 34 6 33 34 6 33 34 4 12 27 4 12 27 4 12 27 4 11 27 4 11 27 4 11 27 21 35 21 35 21 35 7 21 7 21 7 21 20 22 20 22 19 22 19 22 40 41 42 40 41 42 -59.2125 52.6866 177.0748 45.8096 172.3164 -75.202 74.2847 -169.2686 -49.9275 55.8991 174.0679 -65.0591 -65.0032 58.7163 171.7791 -179.7846 -57.9107 58.3999 161.4826 -70.9377 92.62 -84.712 42.8677 -153.5746 34.8696 162.4493 -33.993 56.4005 -62.4971 176.1556 -50.4109 -169.3085 69.3443 -177.3864 63.716 -57.6312 96.7733 -21.0324 -143.0779 -152.8314 89.3629 -32.6826 -24.3267 -142.1324 95.822 -48.4089 68.7139 -165.3706 -169.9913 -52.8685 73.0471 64.1722 -178.705 -52.7894 -159.6492 80.4337 -39.6535 71.6867 -48.2305 -168.3177 -92.5327 147.5501 27.4629 -153.2701 -5.7702 7.3116 154.8115 -43.3377 -165.0409 77.0165 79.1315 -42.5718 -160.5144 -163.5167 74.78 -43.1626 -66.4951 173.2983 54.2737 174.1043 53.8977 -65.1268 55.9358 -64.2708 176.7047 60.5377 -59.0398 179.8699 179.5297 59.9523 -61.1381 -63.6665 176.756 55.6657 39.3583 -83.2982 159.085 155.1982 32.5417 -85.0752 -83.0437 154.2999 36.683 110.5472 -127.1498 -9.3022 -128.9871 -6.6842 111.1634 -5.5861 116.7169 -125.4355 -109.9234 70.9587 15.9828 -163.1351 135.9289 -43.189 19.7107 -162.7912 142.864 -39.6379 -94.6136 82.8844 2.3147 -177.858 -178.5924 1.2349 -172.6572 7.5057 9.7958 -170.0413 -121.0556 118.8418 -1.1256 58.7726 -61.33 178.7026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 13712 LenP2D= 44846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 8.11D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 63 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00190 0.00332 0.00414 0.00568 0.00715 0.00767 0.01016 0.01119 0.01192 0.01276 0.01539 0.01729 0.02194 0.02589 0.02854 0.02955 0.03285 0.03654 0.03772 0.04150 0.04210 0.04601 0.04724 0.04913 0.05092 0.05244 0.05290 0.05575 0.05625 0.05653 0.05861 0.05880 0.06327 0.06474 0.06601 0.07027 0.07142 0.07261 0.07384 0.07692 0.08347 0.08788 0.09223 0.09797 0.10626 0.11259 0.12115 0.12530 0.13704 0.13972 0.14316 0.14698 0.15489 0.15647 0.15837 0.15917 0.15988 0.16001 0.16010 0.16031 0.16068 0.16112 0.16284 0.16517 0.17366 0.17863 0.18968 0.19068 0.19791 0.20583 0.21610 0.22858 0.23915 0.24574 0.24930 0.25679 0.25806 0.26847 0.27191 0.28156 0.28513 0.29291 0.29566 0.30384 0.31231 0.31643 0.32450 0.32636 0.32888 0.32945 0.33963 0.34059 0.34200 0.34236 0.34259 0.34296 0.34312 0.34382 0.34518 0.34770 0.34961 0.35081 0.35286 0.35433 0.35809 0.35911 0.36079 0.38542 0.41479 0.41715 0.43480 0.45054 0.49901 0.52718 0.52856 0.52959 0.54162 0.56430 0.84144 RFO step: Lambda=-7.88594460D-07. 1 2 3 0.00179995 0.00000336 0.00000000 0.00000313 0.00000042 0.00000042 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 2.84940 2.86678 2.79843 2.83669 2.76335 1.87115 2.76747 1.87095 2.72821 1.88521 2.80282 1.87356 2.39230 2.91449 3.02033 3.02230 2.90726 2.87829 2.80946 2.97533 2.97890 2.96093 2.94055 2.08169 2.93047 2.09515 2.07430 2.07080 2.09298 2.85971 2.09598 2.08368 2.07774 2.08951 2.92336 2.08783 2.08297 2.09223 2.58229 2.07423 2.82756 2.85469 2.08989 2.08777 2.08374 1.96631 1.91329 1.90832 1.85888 1.91381 1.86034 1.75839 1.98179 1.88945 2.00695 1.94800 2.07594 2.02868 1.80990 2.21961 2.16534 1.89903 1.98550 1.92861 1.83987 1.90231 1.90516 1.89813 1.96299 1.83200 1.77717 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-1.00737 3.12606 -0.84062 -2.88615 1.24727 -3.03164 1.20601 -0.94375 1.63647 -0.39196 -2.47494 -2.69829 1.55647 -0.52652 -0.47273 -2.50116 1.69904 -0.99039 1.08225 -3.10795 -3.14016 -1.06752 1.02546 0.98250 3.05514 -1.13506 -2.71974 1.48794 -0.67762 1.25059 -0.82491 -2.99047 -1.47641 2.73128 0.56572 -2.63977 0.03868 -0.01144 2.66702 -0.85096 -2.91330 1.21557 1.28487 -0.77747 -2.93178 -2.95510 1.26575 -0.88857 -0.87427 -3.09056 1.18540 -2.95361 1.11328 -0.89394 1.28824 -0.92805 -2.93528 1.57555 -0.47816 -2.56488 -2.62172 1.60775 -0.47898 -0.62012 -2.67383 1.52263 0.61888 -1.47505 2.80198 2.64725 0.55332 -1.45283 -1.46992 2.71933 0.71318 1.91606 -2.21156 -0.19053 -2.24987 -0.09431 1.92672 -0.14414 2.01142 -2.25074 -1.90043 1.23560 0.23991 -2.90725 2.40145 -0.74571 -0.10443 3.06196 2.14431 -0.97249 -2.11815 1.04824 -0.01823 -3.09865 3.12916 0.04874 -2.71695 0.36754 0.39995 -2.79875 -2.06818 2.16730 0.04285 1.13465 -0.91305 -3.03751 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000038 0.008979 0.001800 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.916786e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 16 17 17 18 18 19 19 20 21 22 22 22 9 13 11 15 12 36 14 37 17 38 18 39 20 9 10 12 16 11 13 15 17 18 14 23 14 24 25 26 27 19 28 29 30 31 20 32 33 34 21 35 21 22 40 41 42 1.5078 1.517 1.4809 1.5011 1.4623 0.9902 1.4645 0.9901 1.4437 0.9976 1.4832 0.9914 1.266 1.5423 1.5983 1.5993 1.5385 1.5231 1.4867 1.5745 1.5764 1.5669 1.5561 1.1016 1.5507 1.1087 1.0977 1.0958 1.1076 1.5133 1.1091 1.1026 1.0995 1.1057 1.547 1.1048 1.1023 1.1072 1.3665 1.0976 1.4963 1.5106 1.1059 1.1048 1.1027 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 12 14 17 18 9 9 9 10 10 12 1 1 8 8 11 8 8 8 15 15 17 2 2 2 9 9 14 3 3 3 8 8 14 1 1 9 9 25 4 4 4 11 11 12 2 2 2 10 10 19 8 8 8 29 29 30 5 5 5 10 10 20 6 6 6 10 10 33 15 15 21 7 7 17 19 19 20 21 21 21 40 40 41 2 3 4 5 6 8 8 8 8 8 8 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 15 36 37 38 39 10 12 16 12 16 16 8 11 11 13 13 15 17 18 17 18 18 9 14 23 14 23 23 8 14 24 14 24 24 25 26 25 26 26 11 12 27 12 27 27 10 19 28 19 28 28 29 30 31 30 31 31 10 20 32 20 32 32 10 33 34 33 34 34 21 35 35 17 21 21 20 22 22 40 41 42 41 42 42 112.6613 109.6235 109.3389 106.5057 109.6533 106.5899 100.7483 113.5481 108.2574 114.9895 111.6122 118.9427 116.2346 103.6995 127.1742 124.0649 108.8063 113.7607 110.5014 105.417 108.9943 109.1578 108.7549 112.4711 104.9661 101.8245 114.4852 114.4577 113.7792 106.0661 109.4277 106.1235 111.6045 109.5841 114.3353 114.8452 119.3362 119.1134 116.2979 114.5954 109.1373 111.1847 105.3204 108.7248 107.4999 111.9715 103.8624 106.722 114.9106 109.8497 109.0833 108.9197 110.8943 112.0926 108.0216 109.5212 107.299 115.8728 112.6642 105.4345 107.4851 108.0569 106.8807 112.576 105.4017 109.5176 110.7071 110.5228 107.8985 124.7072 115.3965 119.8955 122.3727 122.0109 115.6004 117.7108 124.3478 117.8528 110.6488 110.5376 111.566 106.1728 108.5613 109.1849 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 15 15 15 11 11 11 36 36 36 37 37 37 38 38 38 39 39 39 10 10 10 12 12 12 16 16 16 9 9 9 12 12 12 16 16 16 9 9 9 10 10 10 16 16 16 9 9 9 10 10 10 12 12 12 1 1 1 8 8 8 13 13 13 8 8 11 11 8 8 8 17 17 17 18 18 18 8 8 8 15 15 15 18 18 18 8 8 8 15 15 15 17 17 17 2 2 2 9 9 9 23 23 23 3 3 3 8 8 8 24 24 24 2 2 10 10 28 28 5 5 10 10 32 32 15 15 35 35 7 7 17 17 19 19 19 20 20 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 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 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 11 11 11 15 15 15 12 12 12 14 14 14 17 17 17 18 18 18 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 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 9 14 23 10 19 28 8 14 24 11 12 27 10 20 32 10 33 34 1 11 13 1 11 13 1 11 13 15 17 18 15 17 18 15 17 18 3 14 24 3 14 24 3 14 24 29 30 31 29 30 31 29 30 31 2 14 23 2 14 23 2 14 23 25 26 25 26 2 19 28 2 19 28 2 19 28 5 20 32 5 20 32 5 20 32 6 33 34 6 33 34 6 33 34 4 12 27 4 12 27 4 12 27 4 11 27 4 11 27 4 11 27 21 35 21 35 21 35 7 21 7 21 7 21 20 22 20 22 19 22 19 22 40 41 42 40 41 -62.5434 49.4582 174.5116 50.638 175.2057 -69.5954 65.0979 -178.6257 -60.4973 51.5188 169.3209 -72.2642 -58.0666 66.2935 -177.4914 98.85 -140.3706 -24.5306 159.1553 -69.9454 85.3415 -87.9347 42.9646 -161.7485 31.5165 162.4158 -42.2972 59.5091 -57.6695 179.1403 -48.1404 -165.319 71.4908 -173.7081 69.1134 -54.0768 93.8426 -22.4002 -141.7251 -154.5253 89.2319 -30.093 -26.9951 -143.2379 97.4373 -56.9124 61.8327 -178.2688 -180.0566 -61.3115 58.5869 56.1341 174.8791 -65.2224 -155.8749 85.2115 -38.8541 71.637 -47.2765 -171.3421 -84.6519 156.4346 32.369 -151.2748 2.1933 -0.6362 152.8318 -48.7374 -166.916 69.6549 73.6364 -44.5422 -167.9712 -169.3021 72.5193 -50.9097 -50.0354 -177.0329 67.9483 -169.1642 63.8384 -51.1805 73.8852 -53.1122 -168.1311 90.0999 -27.588 -147.0815 -150.3824 91.9298 -27.5637 -35.7233 -153.4111 87.0954 35.4686 -84.4803 160.5545 151.7051 31.7562 -83.209 -84.2107 155.8403 40.8751 109.7025 -126.8034 -10.9939 -128.9629 -5.4688 110.3407 -8.3221 115.172 -129.0185 -108.9462 70.7217 13.7039 -166.6283 137.5402 -42.792 -6.067 175.3619 122.7872 -55.7839 -121.4146 60.0143 -1.0086 -177.5049 179.3375 2.8412 -155.6485 21.08 22.9283 -160.3433 -118.7842 123.8906 2.1949 64.7241 -52.601 -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 = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.1562999999998 AuxInfo=1/0/N:22,16,19,18,13,21,15,20,14,12,17,11,8,10,9,6,7,4,3,5,1,2/CRV:3.3,6.3,8.3,17.1/rA:42OOOOOOO1CCCCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s2s9;s3s8;s1s9;s4s11s12;s2s10;s8;s5s10;s6s10;s15;s7s17;s19s20;s21;s11;s12;s13;s13;s14;s15;s16;s16;s16;s17;s18;s18;s19;s3;s4;s5;s6;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.644321 0.000000 3.311282 4.449978 0.000000 4.387947 2.787921 3.353100 0.000000 4.603631 4.477634 5.446989 6.335650 0.000000 5.230877 4.888375 4.382697 5.674196 2.521968 0.000000 6.550119 4.963939 7.412363 7.245257 2.632502 4.118445 0.000000 2.508270 2.860183 2.507100 3.600677 3.127202 2.916325 5.006719 0.000000 1.436126 2.364303 3.190244 3.593801 3.729640 4.297617 5.390695 1.518297 0.000000 3.810551 2.520129 3.842680 3.954318 2.468909 2.388951 3.644850 1.611245 2.489182 0.000000 2.458857 1.430951 3.491643 2.448693 4.762376 5.064480 5.882971 2.389100 1.489343 2.910735 0.000000 3.104114 3.131913 1.427814 2.468884 4.618684 3.729299 6.260240 1.590714 2.381674 2.618516 2.447246 0.000000 1.434815 3.367934 4.388931 4.994629 3.807714 5.089475 5.521320 2.719406 1.509046 3.499294 2.656580 3.823031 0.000000 3.004091 2.484797 2.412812 1.414749 5.460748 5.041687 6.778786 2.506769 2.342628 3.319895 1.535431 1.550046 3.741997 0.000000 4.292080 1.439233 4.353125 3.109810 3.801741 3.771779 4.157699 2.579079 2.868682 1.571220 2.440999 2.931440 4.009758 2.947101 0.000000 2.893099 4.350345 2.766237 4.949747 2.997630 2.672526 5.413705 1.534109 2.560396 2.648366 3.779678 2.589772 3.167789 3.781077 3.981922 0.000000 4.208338 3.170027 5.125721 5.287486 1.418516 2.882773 2.413367 2.647029 3.026316 1.560530 3.715085 4.018535 3.373123 4.562849 2.523842 3.230811 0.000000 5.073160 3.836119 4.192169 4.631629 2.893923 1.406484 3.867704 2.597907 3.879177 1.556194 4.259235 3.169170 4.920495 4.242958 2.554293 3.110501 2.525682 0.000000 5.565558 2.346417 5.838697 4.281180 4.189099 4.458149 3.540705 3.943487 4.140235 2.587408 3.685937 4.418233 5.005403 4.361933 1.503414 5.211485 2.860198 3.216834 0.000000 5.624560 3.757696 6.398945 6.024036 2.362145 3.615653 1.230736 4.008022 4.360779 2.570048 4.715536 5.169729 4.698977 5.592621 2.934030 4.675085 1.525580 3.052836 2.432092 0.000000 6.135062 3.361726 6.680073 5.545148 3.731090 4.436136 2.358955 4.504546 4.750376 2.983543 4.628780 5.310132 5.328925 5.452319 2.533396 5.517021 2.585999 3.445262 1.339392 1.489405 0.000000 7.561604 4.633715 8.143131 6.765301 4.914996 5.668321 2.821677 5.999668 6.195436 4.464249 5.983249 6.760176 6.671325 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2.918145 4.593216 2.907319 4.271917 4.345588 4.312184 1.105723 3.710471 2.753610 5.470535 4.818416 5.713513 7.122703 5.576789 3.142404 5.345020 4.010625 4.787540 4.450881 1.803676 1.776099 0.000000 3.892043 2.641767 5.451008 5.170017 2.038125 3.889572 3.149519 2.942339 2.710549 2.187521 3.236898 4.255324 2.667534 4.408868 2.621378 3.777585 1.104833 3.500931 2.936701 2.146251 2.799004 4.084600 3.835649 4.622666 2.939940 2.678771 5.211289 3.698885 4.576715 3.458357 4.420619 0.000000 5.228790 4.330249 3.560486 4.339279 3.982093 2.069595 4.569997 2.626843 4.108302 2.211646 4.461397 2.727165 5.229143 4.029556 3.078811 2.945990 3.485189 1.102262 3.976410 3.970256 4.377664 5.668779 5.562591 2.109480 6.107972 5.249575 4.859301 2.883005 3.784908 3.598577 2.388778 4.342850 0.000000 6.048436 4.065338 5.026142 4.740466 3.912191 2.126714 3.389138 3.499506 4.673373 2.212957 4.770404 3.848917 5.649854 4.716771 2.577390 4.173233 3.041109 1.107159 2.759737 2.812694 2.916331 4.018510 5.808635 3.197290 6.325326 5.677863 5.741251 2.614403 5.159959 4.518466 3.839100 3.916482 1.786311 0.000000 6.434198 2.765120 6.384032 4.176815 5.371889 5.234827 4.512628 4.794606 4.966299 3.575653 4.171946 4.936674 5.806461 4.646359 2.218026 6.158915 3.936319 4.086913 1.097634 3.462636 2.137114 2.782177 4.723049 4.582705 5.898024 6.281591 5.704455 2.462395 6.955696 6.438129 6.388849 3.904963 4.725433 3.493782 0.000000 3.991599 5.161371 0.990171 4.134791 5.467070 4.743847 7.239911 2.795449 3.774432 4.020723 4.283490 2.022699 4.922720 3.288692 4.754021 2.591948 5.311478 4.088392 6.189536 6.463021 6.916014 8.381050 5.127124 2.384082 5.878917 5.155858 3.312115 4.416958 2.268323 3.670626 2.491163 5.733591 3.277149 4.939815 6.822422 0.000000 4.929986 2.893659 4.165394 0.990062 6.812996 6.779260 7.561662 4.301943 4.069101 4.526133 2.680154 3.316966 5.328922 2.021194 3.432192 5.711746 5.677611 5.364181 4.386874 6.332798 5.716041 6.857869 2.859487 3.396312 5.477267 6.250573 2.481708 2.850068 5.862529 6.460886 6.156797 5.446267 5.225412 5.434040 4.207048 5.026367 0.000000 4.913030 4.896714 5.538081 6.550530 0.997612 2.005735 2.733317 3.283005 4.058305 2.706255 5.131301 4.724777 4.104700 5.696808 4.138491 2.961745 1.974312 2.817837 4.576762 2.692988 4.095110 5.244544 6.006212 4.888535 4.896592 3.450464 6.429153 4.873752 3.972688 2.311425 3.023395 2.858255 3.548131 3.572341 5.671360 5.308894 7.175137 0.000000 6.468703 5.394139 6.032984 6.592582 2.992127 0.991447 2.408754 4.151737 5.317510 3.037790 5.958910 5.091383 5.834415 6.180653 4.123764 4.134706 2.943891 2.042538 4.199504 2.646735 3.653323 4.548260 6.970386 4.746215 6.595117 5.437959 7.091842 4.551162 5.217842 3.998964 3.682796 4.037030 2.824702 2.229105 5.151157 5.707421 7.297885 2.242745 0.000000 7.926615 5.055731 8.790372 7.383436 5.152624 5.731534 3.103443 6.500731 6.586549 5.036034 6.423401 7.371293 6.728915 7.384862 4.594310 7.431289 4.189080 5.429550 3.256653 2.900071 2.164108 1.105921 6.887440 7.188774 6.678102 6.748469 8.406268 5.390932 8.406198 7.180940 7.665570 4.141463 6.470289 4.913323 3.520699 9.032031 7.453948 5.495077 5.146583 0.000000 8.370418 5.518541 8.582635 7.375840 5.241227 4.938846 2.715594 6.459385 6.944498 4.869349 6.844366 7.201919 7.338766 7.495119 4.590712 7.267609 4.323543 4.732845 3.281719 2.811382 2.161858 1.104802 7.524335 6.789107 7.531683 7.286022 8.579583 5.165012 8.319524 7.124784 7.244238 4.699221 5.720472 3.993830 3.589339 8.677290 7.626094 5.263172 4.212243 1.767566 0.000000 8.225661 4.834348 8.485586 6.623657 5.955639 5.875817 3.980672 6.533577 6.769336 5.035564 6.291686 7.034042 7.269404 6.966926 4.200799 7.647673 4.736062 5.231908 2.689223 3.512819 2.173122 1.102666 6.806237 6.643506 7.288480 7.475634 8.037548 4.676541 8.602241 7.652026 7.774566 4.802697 6.120087 4.452817 2.467158 8.770965 6.667814 6.179425 5.370480 1.793123 1.799201 0.000000 0.4626078 0.2579721 0.2282293 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= 252 252 253 253 253 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 13695 LenP2D= 44773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 9.47D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 253 253 253 253 254 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1108.24454054653 -1108.37979335195 -0.135252805411 -1108.53491638899 -0.155123037042 -1105.71779073723 2.817125651760 -1108.30992324403 -2.592132506803 -1108.62939793021 -0.319474686175 -1108.64263921409 -0.013241283882 -1108.64317579763 -0.000536583543 -1108.64332026673 -0.000144469100 -1108.64332566539 -0.000005398657 -1108.64369998885 -0.000374323459 -1108.64370033691 -0.000000348066 -1108.64370100790 -0.000000670983 -1108.64370144155 -0.000000433658 -1108.64370157997 -0.000000138419 -1108.64370158358 -0.000000003604 -1108.64370158415 -0.000000000570 -1108.64370158423 -0.000000000078 -1108.64370158420 0.000000000023 -1108.64370158 19 1.105253772799e+03 -6.882626959998e+03 2.525778473057e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584754149. IVT= 225074 IEndB= 225074 NGot= 2818572288 MDV= 2242707800 LenX= 2242707800 LenY= 2242639759 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.84643709e-01 9.40499224e-01 1.43533888e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 8 8 8 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 -0.059538774 -0.013630132 -0.009143217 0.010936151 0.025164594 -0.020191185 -0.023862379 0.002488989 -0.005534047 0.009153857 0.012319515 0.030104634 -0.007202856 -0.020523676 -0.035620327 0.004354977 -0.040727048 0.007280677 0.036685965 -0.029617115 -0.004606398 0.017794233 -0.003955898 0.008238335 0.011524774 -0.010242483 -0.006708749 -0.004066641 0.008260865 0.002972469 -0.010292691 -0.003483880 -0.006266878 0.007294742 0.006120541 -0.004419442 0.030762315 0.007584618 0.003834173 -0.004832486 -0.014349734 -0.003219113 0.008093392 -0.011259685 0.017252752 -0.019386082 -0.004162929 -0.007026706 0.000245069 -0.002071644 0.012092197 -0.002503306 0.031010469 -0.010951326 -0.014167784 0.012926890 0.005517183 -0.016439539 0.038670322 0.005926264 0.008220755 -0.009795678 -0.006390218 0.001270420 0.003531580 0.001299485 0.002768316 0.004195759 -0.005505456 0.012282180 0.007954082 0.005578610 -0.001575724 0.007028374 -0.009492652 0.001989099 -0.011219172 0.000505029 -0.005983744 -0.010567607 -0.005509842 -0.008394791 0.001455265 0.009430856 -0.007400789 0.006947584 -0.004291601 0.010912083 0.000080073 0.002792527 0.006885907 -0.001071344 0.004072526 -0.006293869 0.001641214 -0.005669091 -0.008026492 0.012041863 0.004090055 0.010054506 0.011099706 -0.001505472 -0.001993762 0.006974955 0.000995190 -0.001578240 -0.014137744 0.008446220 -0.000760080 0.015849962 -0.005167539 0.001040625 -0.008513308 0.013830918 0.003069989 -0.011918004 0.014726683 0.004984608 -0.003246515 -0.004330605 0.005957540 -0.004495319 0.001001309 -0.001981475 0.005641695 0.001561771 0.059538774 0.013355036 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1108.69043547818 -1108.69061993932 -0.000184461139 -1108.69061673329 0.000003206030 -1108.69062165109 -0.000004917795 -1108.69077693805 -0.000155286966 -1108.69077624538 0.000000692674 -1108.69077760408 -0.000001358701 -1108.69077780380 -0.000000199723 -1108.69077792499 -0.000000121188 -1108.69077792877 -0.000000003784 -1108.69077792920 -0.000000000427 -1108.69077792928 -0.000000000077 -1108.69077792925 0.000000000025 -1108.69077793 13 1.103656078819e+03 -6.842335923089e+03 2.506305439071e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584754149. IVT= 225074 IEndB= 225074 NGot= 2818572288 MDV= 2242707800 LenX= 2242707800 LenY= 2242639759 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= 33930 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.788887 -18.787148 -18.779281 -18.777906 -18.777406 -18.770280 -18.760423 -10.003862 -9.976716 -9.972230 -9.970257 -9.968115 -9.966764 -9.966540 -9.965081 -9.951336 -9.949977 -9.944249 -9.940443 -9.938751 -9.908070 -9.885123 -0.976458 -0.973464 -0.959231 -0.953582 -0.943005 -0.935573 -0.931598 -0.792805 -0.775006 -0.732743 -0.684788 -0.678932 -0.658424 -0.639889 -0.627102 -0.603000 -0.589712 -0.560332 -0.552395 -0.534421 -0.510266 -0.493681 -0.488537 -0.483882 -0.468328 -0.456332 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0.466756 0.483235 0.488698 0.489967 0.506266 0.523924 0.527108 0.534353 0.544579 0.561667 0.573185 0.577643 0.599510 0.610349 0.614565 0.619825 0.641856 0.663064 0.671752 0.675999 0.700626 0.729766 0.743101 0.768408 0.782569 0.797446 0.801997 0.810672 0.819713 0.836791 0.847190 0.860147 0.868539 0.872401 0.885243 0.893086 0.898050 0.914335 0.918028 0.931405 0.952250 0.962701 0.978071 0.988882 1.007981 1.018303 1.025833 1.038537 1.057696 1.062682 1.071259 1.077237 1.085859 1.093797 1.108026 1.118234 1.131592 1.141198 1.144475 1.162264 1.167444 1.190399 1.202778 1.209261 1.223945 1.248789 1.265421 1.275288 1.286156 1.302952 1.340743 1.360450 1.379636 1.441856 1.462860 1.556092 1.679736 1.715210 1.717894 1.788206 1.816908 1.850742 1.881365 22.330989 22.456889 22.517055 22.539402 22.582536 22.593126 22.600523 22.618096 22.630105 22.646198 22.669730 22.686559 22.707612 22.726032 22.759339 41.474162 41.508411 41.537428 41.550534 41.556151 41.580249 41.588678 29.118421 29.117025 29.117107 29.117915 29.116719 29.117198 29.116895 15.953562 15.957399 15.958277 15.957010 15.956530 15.954051 15.958492 15.957895 15.957607 15.955654 15.954292 15.957387 15.953829 15.955776 15.954870 2.418688 2.311273 2.388011 2.569834 2.526599 2.615125 2.629856 1.593538 1.611218 1.612946 1.549142 1.631987 1.556722 1.875994 1.536925 1.757109 1.586022 1.591917 1.659601 1.556235 1.486439 1.495053 1.457154 1.451814 1.355393 1.492012 1.424796 1.359489 1.651838 1.393481 1.570614 1.491695 1.600048 1.343073 1.618349 1.323479 1.504263 1.492924 1.581711 1.241415 1.416324 1.509345 1.681257 1.688068 1.654349 1.562725 1.796277 2.076493 2.039951 1.806594 1.994411 2.138462 1.931156 1.473173 2.287923 2.253753 2.291999 2.300247 2.257177 2.270266 2.320393 1.867512 1.890727 1.983872 1.755547 1.950604 1.593857 1.675515 1.957869 1.666891 1.554625 1.672011 1.760037 1.334365 1.651724 1.591580 1.536252 1.668918 1.494058 1.531401 1.370649 1.521335 1.644381 1.498574 1.552565 1.369067 1.485625 1.973957 1.715169 1.474271 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2.849220 2.766619 3.038577 2.989997 3.204751 3.427940 3.606450 3.627027 5.004592 4.870979 5.061878 5.040813 5.149064 5.227241 5.255587 57.416303 57.418097 57.404507 57.405881 57.405603 57.400007 57.393408 57.395181 57.391824 57.396758 57.386511 57.395921 57.401750 57.400994 57.403667 105.849147 105.847668 105.842908 105.841722 105.842549 105.840900 105.841547 1.103656078819D+03 PT31998.500S Mon May 1 05:32:47 2017 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 O O O O O O O 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 -0.245769 -0.210655 -0.398655 -0.429003 -0.405137 -0.430669 -0.141634 0.301639 0.325426 0.204348 -0.340261 -0.238740 -0.477804 -0.159393 -0.176089 -0.857969 -0.200345 -0.528768 -0.389640 -0.091606 0.319645 -0.789512 0.277487 0.216357 0.219443 0.239593 0.281390 0.235890 0.263114 0.282318 0.215215 0.300311 0.218952 0.237595 0.240903 0.345711 0.353682 0.360490 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6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.13274 0.85886 0.97847 0.97216 0.94528 1.27076 1.08756 0.28697 0.43044 0.31696 1.13246 0.85923 0.94933 0.93181 1.02021 1.24899 1.11730 0.24417 0.42328 0.30867 1.13235 0.85940 0.94725 0.91898 1.07063 1.11495 1.25295 0.37422 0.32513 0.42791 1.13234 0.85945 0.94375 0.92450 1.34556 0.96335 1.13138 0.51777 0.21384 0.42096 1.13231 0.85944 0.94106 0.92217 1.34005 0.96312 1.14836 0.52290 0.23940 0.36084 1.13232 0.85951 0.94060 0.91958 1.03729 1.06370 1.34139 0.25442 0.36539 0.54144 1.13255 0.85912 0.97672 0.86963 1.15989 1.22688 0.97526 0.29506 0.33726 0.35678 1.17439 0.81372 0.71499 0.57334 0.83303 0.88595 0.84685 -0.03800 0.01515 -0.07871 1.17439 0.81371 0.75224 0.47368 0.77704 0.88262 0.89363 0.05620 -0.06106 -0.13657 1.17441 0.81376 0.71371 0.60008 0.84781 0.85393 0.85394 0.04714 -0.04974 -0.05911 1.17444 0.81383 0.74053 0.63762 0.73335 0.88904 0.93378 0.06433 0.14810 0.19955 1.17445 0.81391 0.73464 0.60685 0.76163 0.85411 0.92166 0.05641 0.06751 0.21054 1.17436 0.81410 0.75747 0.67668 0.71577 0.97440 0.92000 0.09661 0.22398 0.13467 1.17443 0.81396 0.74169 0.56425 0.95439 0.76680 0.83106 0.21747 0.02683 0.04222 1.17442 0.81383 0.73210 0.67127 0.87605 0.87464 0.80540 0.06590 0.06334 0.12691 1.17416 0.81425 0.71663 0.75378 0.94878 0.85865 0.92943 0.25539 0.15884 0.24619 1.17439 0.81387 0.72982 0.61349 0.88139 0.75372 0.93150 0.01465 0.08614 0.21588 1.17440 0.81405 0.73516 0.69818 0.92491 0.74277 0.91316 0.25789 0.09238 0.15305 1.17444 0.81389 0.75444 0.56926 0.90132 0.93803 0.74214 0.07453 0.18000 0.22623 1.17464 0.81355 0.78724 0.42284 0.87603 0.90207 0.67609 0.09437 0.12516 0.17221 1.17444 0.81391 0.75881 0.39928 0.92607 0.88977 0.75697 -0.11092 -0.14744 0.21308 1.17417 0.81432 0.72306 0.73477 0.87625 0.92705 0.93455 0.15051 0.21743 0.23456 0.51561 0.21402 0.51686 0.26774 0.51412 0.26255 0.50992 0.23102 0.50924 0.20873 0.50896 0.21905 0.50603 0.23596 0.50806 0.22860 0.51095 0.26241 0.51114 0.20559 0.51901 0.23857 0.51468 0.24655 0.51353 0.24296 0.48783 0.16358 0.48560 0.16168 0.46964 0.16568 0.47839 0.13757 0.50523 0.25065 0.50420 0.24450 0.50975 0.26728 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 O O O O O O O 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 -0.280195 -0.235458 -0.423774 -0.452902 -0.429660 -0.455634 -0.189136 0.259268 0.374136 0.204078 -0.334580 -0.201721 -0.488039 -0.133093 -0.203845 -0.856093 -0.214840 -0.505969 -0.374281 -0.044211 0.326047 -0.786692 0.270377 0.215398 0.223340 0.259061 0.282031 0.271991 0.258011 0.263330 0.226641 0.283271 0.242418 0.238772 0.243515 0.348596 0.352718 0.364688 0.384042 0.244121 0.251306 0.222967 0.00000 6.48855992e-01 1.32749313e+00 6.50784512e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6492 3.3742 1.6541 4.1038 -143.8757 -127.8654 -127.0204 7.1341 3.5660 -7.0244 -10.9553 5.0551 5.9001 7.1341 3.5660 -7.0244 48.7362 44.6922 -26.2814 -21.4363 48.6876 8.0117 9.7585 -1.8118 -4.3667 21.5247 -4212.5640 -1640.7501 -1131.0622 100.1331 -76.2087 -30.8666 -17.8100 -95.8304 -35.4903 -884.8521 -868.6784 -540.9411 -118.7899 6.3636 25.2514 0 -1108.6907779 4.728E-9 6.52E-5 -8.144961,3.7583643,4.3865968,5.3040152,2.6512124,-5.2224771 C01 [X(C15H20O7)] 0.648856 1.3274931 0.6507845 @ 0.000013696 0.000082818 0.000050553 -0.000046718 -0.000108286 -0.000038472 -0.000071669 -0.000067986 0.000030861 0.000059074 0.000016516 0.000012134 0.000030689 -0.000191079 0.000150621 0.000101160 -0.000053666 -0.000018920 0.000148497 -0.000082759 -0.000005702 -0.000024875 -0.000000182 -0.000245190 -0.000014489 -0.000073681 0.000055713 0.000115291 0.000136615 -0.000136228 0.000040022 0.000076185 0.000016926 0.000031881 0.000059971 0.000075601 0.000037920 -0.000026518 -0.000063704 -0.000012337 -0.000016260 0.000011791 -0.000006539 -0.000010659 -0.000021896 0.000009141 -0.000047037 -0.000036017 -0.000009797 0.000023845 0.000007388 -0.000283600 0.000164416 0.000154914 -0.000079904 0.000015885 -0.000049436 -0.000124266 0.000051945 0.000040698 -0.000088694 0.000016427 -0.000002169 0.000028057 -0.000008201 0.000072295 0.000045670 0.000038498 0.000022705 -0.000017730 -0.000021529 -0.000026309 -0.000002319 0.000025420 0.000021709 0.000017249 0.000014872 0.000023327 0.000029937 -0.000015139 0.000007887 -0.000000481 0.000036106 0.000013696 0.000049580 0.000013435 -0.000015146 -0.000025820 0.000026194 0.000011174 -0.000028911 -0.000035502 0.000048019 -0.000024597 0.000108183 -0.000038409 0.000030726 -0.000050787 -0.000007654 0.000041769 -0.000036315 -0.000005060 0.000009644 -0.000017187 0.000054612 -0.000028414 -0.000021716 -0.000019832 -0.000015831 0.000011461 0.000017501 0.000033704 0.000026662 -0.000069202 0.000058193 -0.000080000 -0.000066112 -0.000012995 0.000040396 -0.000013404 -0.000019449 -0.000012078 -0.000017770 0.000007535 -0.000009284 -0.000003496 292.1562999999998 AuxInfo=1/0/N:22,16,19,18,13,21,15,20,14,12,17,11,8,10,9,6,7,4,3,5,1,2/CRV:3.3,6.3,8.3,17.1/rA:42OOOOOOO1CCCCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s2s9;s3s8;s1s9;s4s11s12;s2s10;s8;s5s10;s6s10;s15;s7s17;s19s20;s21;s11;s12;s13;s13;s14;s15;s16;s16;s16;s17;s18;s18;s19;s3;s4;s5;s6;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000031829 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H20O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 292.1562999999998 0 1 AuxInfo=1/0/N:22,16,19,18,13,21,15,20,14,12,17,11,8,10,9,6,7,4,3,5,1,2/CRV:3.3,6.3,8.3,17.1/rA:42OOOOOOO1CCCCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s2s9;s3s8;s1s9;s4s11s12;s2s10;s8;s5s10;s6s10;s15;s7s17;s19s20;s21;s11;s12;s13;s13;s14;s15;s16;s16;s16;s17;s18;s18;s19;s3;s4;s5;s6;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29770.inp" -scrdir="/scratch/" chk=000031829-Freq.chk nprocshared=8 mem=21GB #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 000031829 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 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000905 0.000164 0.041262 0.009044 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.003237e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2123.6835694318 260 608 260 83 83 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 42 42 42 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 0 292.1562999999998 AuxInfo=1/0/N:22,16,19,18,13,21,15,20,14,12,17,11,8,10,9,6,7,4,3,5,1,2/CRV:3.3,6.3,8.3,17.1/rA:42OOOOOOO1CCCCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s2s9;s3s8;s1s9;s4s11s12;s2s10;s8;s5s10;s6s10;s15;s7s17;s19s20;s21;s11;s12;s13;s13;s14;s15;s16;s16;s16;s17;s18;s18;s19;s3;s4;s5;s6;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.789960 0.000000 3.466458 4.521038 0.000000 4.618790 2.852954 3.336382 0.000000 4.339023 4.331512 5.531449 6.294983 0.000000 5.745642 5.053310 5.114541 6.009932 2.782016 0.000000 6.710586 5.049056 7.297945 7.121790 2.796364 3.089058 0.000000 2.627355 2.911795 2.565578 3.615762 3.083931 3.375288 4.913134 0.000000 1.507838 2.441983 3.239104 3.691978 3.488581 4.670384 5.486782 1.542281 0.000000 3.912660 2.549682 3.872481 3.911101 2.560358 2.537569 3.525106 1.598291 2.518091 0.000000 2.573701 1.480863 3.514862 2.542244 4.569961 5.399119 5.975168 2.410647 1.523128 2.923701 0.000000 3.265996 3.182116 1.462304 2.457339 4.635065 4.280217 6.100180 1.599332 2.420024 2.591146 2.470080 0.000000 1.517033 3.343858 4.491681 5.088514 3.319165 5.290802 5.612814 2.712904 1.486702 3.441968 2.658376 3.861220 0.000000 3.177701 2.525041 2.407954 1.464480 5.372006 5.490379 6.723391 2.517967 2.390109 3.296511 1.556074 1.550737 3.798608 0.000000 4.440029 1.501110 4.342119 3.029921 3.841147 3.827885 4.133840 2.579921 2.941712 1.574479 2.481774 2.881489 4.001983 2.905277 0.000000 2.981584 4.408398 2.831764 4.959694 3.030136 3.232139 5.284027 1.538457 2.577089 2.645548 3.807415 2.595616 3.202404 3.797581 3.986439 0.000000 4.264722 3.095828 5.196796 5.229856 1.443708 2.796998 2.468382 2.658901 3.022326 1.576365 3.672456 4.013128 3.255736 4.524945 2.506696 3.302308 0.000000 5.186995 3.897152 4.246259 4.597251 3.195650 1.483190 3.488327 2.600717 3.920624 1.566855 4.305397 3.171418 4.870044 4.254098 2.557322 3.085461 2.561461 0.000000 5.726536 2.373165 5.833369 4.180852 4.282492 4.260667 3.582947 3.956684 4.230655 2.603116 3.735366 4.373770 5.009126 4.324931 1.513295 5.232209 2.853394 3.204001 0.000000 5.765269 3.787080 6.386196 5.939702 2.489699 3.003935 1.265951 3.979686 4.439834 2.518622 4.770422 5.096735 4.711274 5.561553 2.925115 4.651683 1.546976 2.876786 2.451062 0.000000 6.290056 3.387746 6.692063 5.470622 3.839365 3.993981 2.418606 4.512500 4.841631 2.985527 4.689486 5.272481 5.326161 5.435373 2.551903 5.530851 2.575329 3.382654 1.366489 1.496279 0.000000 7.731766 4.678091 8.168542 6.711984 5.033827 5.114762 2.918112 6.021858 6.304321 4.481499 6.068896 6.740276 6.681426 6.834674 3.961398 6.996146 3.934396 4.677832 2.545330 2.575451 1.510639 0.000000 2.779391 2.061308 4.280113 3.063084 5.337327 6.445278 6.761899 3.423322 2.219054 3.955798 1.101582 3.441600 2.888939 2.248162 3.388087 4.706793 4.484701 5.384139 4.433939 5.548801 5.378875 6.652681 0.000000 4.338259 3.479120 2.108574 2.432529 4.953603 3.994110 5.954342 2.256736 3.328468 2.636365 3.181550 1.108704 4.767914 2.187831 2.762233 3.180652 4.203347 2.728525 4.104094 5.001889 5.035290 6.424280 4.190824 0.000000 2.208769 3.434163 5.344024 5.432213 4.006078 6.151271 6.021698 3.637111 2.239247 4.151865 2.893770 4.646365 1.097674 4.260324 4.395739 4.287467 3.796587 5.666785 5.214604 5.085460 5.529643 6.763657 2.744208 5.530772 0.000000 2.213409 4.095311 4.924516 5.911485 2.673494 4.928527 5.235405 2.964521 2.235263 3.568801 3.593358 4.362567 1.095819 4.620451 4.464024 2.996827 3.075941 4.823401 5.364600 4.540512 5.434631 6.751288 3.954419 5.196674 1.863204 0.000000 3.053918 3.437813 2.326651 2.131592 6.082696 6.333786 7.693564 3.166051 2.810330 4.241937 2.180499 2.159723 4.043673 1.107558 3.990252 4.172982 5.396121 5.190813 5.406173 6.550123 6.496672 7.902329 2.474094 2.946704 4.466649 4.913593 0.000000 4.863884 2.107519 3.981190 2.298288 4.721578 4.170007 4.962379 2.891835 3.456374 2.212495 2.774795 2.571894 4.737299 2.593763 1.109145 4.280579 3.480866 2.718643 2.148905 3.834232 3.337905 4.618062 3.690324 2.134726 5.187408 5.267708 3.692255 0.000000 2.651034 4.929159 2.487999 5.136547 3.961554 4.294612 6.355606 2.163961 2.790639 3.580463 4.019239 2.783127 3.337783 3.852030 4.741280 1.102638 4.271014 4.091770 6.094464 5.687252 6.506418 7.993110 4.775802 3.564804 4.407345 3.237480 3.925424 4.933342 0.000000 3.162598 4.728867 3.892121 5.788492 2.303359 3.230844 4.865353 2.186843 2.858139 2.918084 4.264587 3.557682 2.975324 4.592643 4.368879 1.099495 3.009159 3.449452 5.427059 4.386749 5.482673 6.882611 5.076640 4.137037 4.036569 2.410448 4.990083 4.888665 1.781807 0.000000 4.053752 5.035003 3.045479 5.302695 3.422861 2.706057 5.299592 2.206596 3.542859 2.918145 4.593216 2.907318 4.271917 4.345587 4.312184 1.105723 3.710471 2.753610 5.470535 4.818416 5.713513 7.122703 5.576789 3.142404 5.345020 4.010625 4.787540 4.450881 1.803677 1.776099 0.000000 3.892043 2.641768 5.451009 5.170017 2.038125 3.889573 3.149518 2.942339 2.710549 2.187521 3.236898 4.255324 2.667534 4.408868 2.621378 3.777585 1.104833 3.500931 2.936701 2.146251 2.799004 4.084600 3.835650 4.622666 2.939941 2.678771 5.211290 3.698885 4.576715 3.458357 4.420619 0.000000 5.228790 4.330249 3.560486 4.339279 3.982093 2.069595 4.569997 2.626843 4.108302 2.211646 4.461396 2.727164 5.229142 4.029555 3.078811 2.945989 3.485189 1.102262 3.976411 3.970257 4.377664 5.668779 5.562591 2.109481 6.107972 5.249575 4.859300 2.883005 3.784908 3.598577 2.388778 4.342849 0.000000 6.048437 4.065338 5.026142 4.740467 3.912191 2.126715 3.389138 3.499507 4.673374 2.212958 4.770404 3.848917 5.649855 4.716771 2.577390 4.173233 3.041109 1.107160 2.759737 2.812695 2.916330 4.018510 5.808636 3.197291 6.325326 5.677863 5.741251 2.614404 5.159960 4.518467 3.839100 3.916482 1.786311 0.000000 6.434198 2.765121 6.384032 4.176816 5.371890 5.234828 4.512628 4.794607 4.966300 3.575654 4.171946 4.936674 5.806461 4.646359 2.218027 6.158915 3.936320 4.086913 1.097634 3.462636 2.137114 2.782177 4.723049 4.582705 5.898024 6.281591 5.704455 2.462395 6.955696 6.438129 6.388849 3.904963 4.725434 3.493782 0.000000 3.991600 5.161371 0.990171 4.134791 5.467071 4.743848 7.239912 2.795449 3.774433 4.020723 4.283490 2.022699 4.922721 3.288692 4.754021 2.591949 5.311479 4.088392 6.189536 6.463022 6.916015 8.381050 5.127124 2.384083 5.878917 5.155858 3.312114 4.416958 2.268324 3.670627 2.491163 5.733592 3.277149 4.939816 6.822422 0.000000 4.929986 2.893658 4.165394 0.990062 6.812996 6.779260 7.561662 4.301944 4.069101 4.526133 2.680154 3.316966 5.328922 2.021194 3.432191 5.711746 5.677612 5.364181 4.386874 6.332798 5.716041 6.857868 2.859487 3.396312 5.477267 6.250573 2.481709 2.850068 5.862529 6.460886 6.156797 5.446267 5.225412 5.434040 4.207048 5.026368 0.000000 4.913030 4.896715 5.538081 6.550530 0.997612 2.005735 2.733317 3.283005 4.058306 2.706256 5.131301 4.724778 4.104701 5.696808 4.138492 2.961745 1.974313 2.817838 4.576763 2.692988 4.095110 5.244544 6.006213 4.888535 4.896592 3.450463 6.429153 4.873752 3.972688 2.311425 3.023395 2.858255 3.548131 3.572341 5.671360 5.308895 7.175137 0.000000 6.468703 5.394140 6.032984 6.592582 2.992127 0.991448 2.408754 4.151737 5.317510 3.037791 5.958910 5.091383 5.834415 6.180653 4.123764 4.134706 2.943890 2.042538 4.199504 2.646736 3.653323 4.548260 6.970386 4.746216 6.595116 5.437958 7.091842 4.551163 5.217842 3.998964 3.682796 4.037030 2.824702 2.229105 5.151157 5.707421 7.297885 2.242745 0.000000 7.926616 5.055731 8.790372 7.383436 5.152624 5.731535 3.103443 6.500731 6.586550 5.036035 6.423401 7.371293 6.728915 7.384862 4.594310 7.431289 4.189080 5.429550 3.256653 2.900071 2.164108 1.105921 6.887440 7.188774 6.678102 6.748469 8.406269 5.390932 8.406198 7.180941 7.665570 4.141463 6.470288 4.913323 3.520699 9.032032 7.453948 5.495078 5.146583 0.000000 8.370418 5.518542 8.582635 7.375840 5.241228 4.938846 2.715594 6.459386 6.944499 4.869350 6.844367 7.201919 7.338767 7.495118 4.590713 7.267610 4.323543 4.732845 3.281719 2.811382 2.161858 1.104802 7.524336 6.789107 7.531683 7.286022 8.579583 5.165013 8.319524 7.124784 7.244237 4.699222 5.720472 3.993830 3.589339 8.677290 7.626094 5.263173 4.212243 1.767567 0.000000 8.225661 4.834349 8.485586 6.623657 5.955639 5.875817 3.980671 6.533577 6.769337 5.035564 6.291686 7.034042 7.269404 6.966926 4.200799 7.647673 4.736062 5.231908 2.689223 3.512818 2.173122 1.102666 6.806238 6.643506 7.288480 7.475634 8.037548 4.676542 8.602241 7.652027 7.774565 4.802696 6.120087 4.452816 2.467159 8.770965 6.667814 6.179425 5.370480 1.793123 1.799200 0.000000 C15H20O7 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 0 292.1562999999998 AuxInfo=1/0/N:22,16,19,18,13,21,15,20,14,12,17,11,8,10,9,6,7,4,3,5,1,2/CRV:3.3,6.3,8.3,17.1/rA:42OOOOOOO1CCCCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s2s9;s3s8;s1s9;s4s11s12;s2s10;s8;s5s10;s6s10;s15;s7s17;s19s20;s21;s11;s12;s13;s13;s14;s15;s16;s16;s16;s17;s18;s18;s19;s3;s4;s5;s6;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4626077 0.2579721 0.2282293 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= 14878 NPrTT= 75988 LenC2= 13695 LenP2D= 44773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 9.47D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 253 254 254 254 254 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1108.32710071123 -1108.44524384613 -0.118143134899 -1108.56381457000 -0.118570723876 -1106.39163770219 2.172176867815 -1108.42662252597 -2.034984823780 -1108.68124745145 -0.254624925485 -1108.68939643146 -0.008148980005 -1108.68999225841 -0.000595826956 -1108.69038873532 -0.000396476910 -1108.69039090266 -0.000002167334 -1108.69075072761 -0.000359824956 -1108.69075150430 -0.000000776688 -1108.69075130015 0.000000204152 -1108.69075179330 -0.000000493154 -1108.69075184872 -0.000000055417 -1108.69075185372 -0.000000004996 -1108.69075185432 -0.000000000604 -1108.69075185428 0.000000000035 -1108.69075185429 -0.000000000010 -1108.69075185 19 1.103656241331e+03 -6.842335937346e+03 2.506305374729e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754581. IVT= 225506 IEndB= 225506 NGot= 2818572288 MDV= 2242707368 LenX= 2242707368 LenY= 2242639327 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= 33930 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 2818571604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584541413. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 2.98D+02 8.88D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 1.36D+02 2.26D+00. 126 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 2.59D-01 3.85D-02. 126 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 1.63D-04 7.63D-04. 91 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 1.40D-08 9.84D-06. 5 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 1.61D-12 1.31D-07. 2 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 1.15D-15 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 602 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.108 2.347 170.563 0.573 -1.320 144.920 361.728 42.012 321.178 -2.397 -9.413 255.171 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3842.700S Mon May 1 05:40:53 2017 -18.78890 -18.78716 -18.77927 -18.77790 -18.77741 -18.77027 -18.76041 -10.00387 -9.97674 -9.97223 -9.97026 -9.96812 -9.96675 -9.96654 -9.96508 -9.95133 -9.94998 -9.94425 -9.94042 -9.93876 -9.90807 -9.88512 -0.97646 -0.97346 -0.95923 -0.95359 -0.94300 -0.93557 -0.93160 -0.79281 -0.77500 -0.73274 -0.68479 -0.67893 -0.65842 -0.63989 -0.62710 -0.60300 -0.58971 -0.56034 -0.55240 -0.53442 -0.51027 -0.49368 -0.48854 -0.48388 -0.46833 -0.45633 -0.44990 -0.43945 -0.43668 -0.42629 -0.41025 -0.40528 -0.40153 -0.39824 -0.39099 -0.38833 -0.37343 -0.37107 -0.36723 -0.36183 -0.35597 -0.34741 -0.33996 -0.33737 -0.33240 -0.32643 -0.31660 -0.31060 -0.29939 -0.29497 -0.29414 -0.28640 -0.27252 -0.25654 -0.25141 -0.24273 -0.23523 -0.23050 -0.22386 -0.21325 -0.21140 -0.11677 -0.02204 -0.00240 0.00765 0.02315 0.03083 0.03636 0.06579 0.06736 0.07988 0.08421 0.08819 0.09105 0.09595 0.09907 0.10361 0.10976 0.11728 0.12336 0.13071 0.13433 0.13740 0.14009 0.14379 0.14790 0.15459 0.15751 0.15968 0.16452 0.17114 0.17362 0.17916 0.18683 0.18885 0.19620 0.19762 0.20796 0.21621 0.22484 0.22999 0.24118 0.24542 0.25999 0.26425 0.26969 0.27313 0.29034 0.29922 0.30000 0.30919 0.32026 0.32302 0.33234 0.33358 0.33938 0.34638 0.35275 0.36091 0.36725 0.37334 0.37630 0.38920 0.39225 0.39714 0.40808 0.41380 0.42104 0.42583 0.44039 0.44721 0.45845 0.46083 0.46677 0.48323 0.48867 0.48995 0.50627 0.52391 0.52706 0.53446 0.54458 0.56164 0.57319 0.57765 0.59949 0.61036 0.61455 0.61983 0.64184 0.66308 0.67173 0.67599 0.70061 0.72978 0.74314 0.76841 0.78256 0.79745 0.80198 0.81067 0.81972 0.83680 0.84720 0.86015 0.86853 0.87239 0.88525 0.89308 0.89805 0.91432 0.91804 0.93140 0.95226 0.96272 0.97809 0.98890 1.00799 1.01830 1.02583 1.03853 1.05772 1.06268 1.07127 1.07725 1.08585 1.09379 1.10802 1.11824 1.13161 1.14120 1.14451 1.16226 1.16743 1.19043 1.20279 1.20926 1.22397 1.24878 1.26541 1.27529 1.28616 1.30295 1.34076 1.36043 1.37964 1.44186 1.46284 1.55608 1.67973 1.71522 1.71790 1.78821 1.81690 1.85074 1.88137 22.33099 22.45689 22.51706 22.53940 22.58253 22.59312 22.60053 22.61810 22.63010 22.64620 22.66973 22.68656 22.70762 22.72604 22.75935 41.47415 41.50841 41.53742 41.55054 41.55615 41.58026 41.58868 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 O O O O O O O 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 -0.280195 -0.235342 -0.423817 -0.452861 -0.429736 -0.455707 -0.189108 0.258809 0.375009 0.203934 -0.335110 -0.201512 -0.488082 -0.133161 -0.204071 -0.855974 -0.214572 -0.505791 -0.374185 -0.044305 0.326064 -0.786660 0.270426 0.215369 0.223348 0.259067 0.282062 0.271991 0.258028 0.263286 0.226529 0.283233 0.242315 0.238768 0.243496 0.348586 0.352714 0.364701 0.384064 0.244116 0.251312 0.222962 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O O O C C C C C C C C C C C C C C C -0.280195 -0.235342 -0.075232 -0.100147 -0.065035 -0.071643 -0.189108 0.258809 0.375009 0.203934 -0.064684 0.013857 -0.005667 0.148901 0.067921 -0.108130 0.068661 -0.024708 -0.130689 -0.044305 0.326064 -0.068270 0.00000 -6.44942135e-01 1.37385125e+00 -5.51061638e-01 2.05108318e+02 2.34743186e+00 1.70562871e+02 5.72571770e-01 -1.31997452e+00 1.44919521e+02 -17.4409 -0.0008 -0.0003 0.0004 4.2022 8.5612 62.8672 77.8500 96.0941 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 62.8190 77.8104 96.0924 98.5207 116.1091 127.1461 133.1448 141.6378 155.5040 185.7610 196.8357 226.4402 232.0769 245.9828 254.2302 262.8868 271.3454 284.4978 291.9332 294.1059 308.9453 326.7592 330.9318 337.2270 369.3996 372.9178 374.8596 404.9769 443.9261 455.5221 472.4375 484.0682 514.3515 522.2172 577.5727 600.5646 612.2649 632.6336 670.3572 683.5266 747.5943 769.2022 790.7778 811.1494 819.6631 846.9641 862.3347 870.5048 882.8060 895.7223 912.3508 917.1725 930.7415 950.3908 979.4120 996.1904 1000.5340 1014.0745 1030.2690 1035.2337 1046.3627 1052.3375 1054.2363 1075.2340 1092.2952 1112.4192 1128.3679 1143.0168 1151.1390 1160.1710 1183.2729 1197.0655 1205.6492 1212.7100 1235.6539 1244.5083 1253.9707 1265.3528 1283.9207 1297.8849 1300.9987 1309.5668 1337.6627 1342.2239 1351.4375 1363.5692 1380.0201 1381.8286 1397.3000 1399.4936 1402.9938 1409.1127 1449.9739 1465.1971 1468.1728 1470.3340 1485.5985 1500.5208 1588.2374 1661.2631 2976.5690 2982.4437 2987.4606 2995.7804 2999.6864 3009.5836 3033.6779 3066.0881 3068.0770 3069.6534 3080.5484 3087.7049 3100.9113 3120.7395 3122.6845 3175.6753 3453.9166 3554.7478 3569.8426 3573.7478 6.0845 5.0696 4.6932 2.8039 2.0006 1.4726 3.7105 4.3407 1.7220 1.7892 2.3143 4.4665 3.5867 3.3527 3.2436 3.6614 3.4405 3.1118 3.3915 3.1425 4.7052 3.0665 2.9151 4.6359 1.4490 3.2369 1.9484 4.5850 5.2975 4.6386 5.6326 3.9776 3.2496 5.6287 4.7835 2.7095 1.9150 2.3345 4.9269 3.9707 4.2611 4.8678 3.4875 3.6093 5.1643 4.1560 2.8241 2.6427 2.9972 2.5249 2.1098 2.2067 2.3082 4.6350 4.8901 3.4392 3.1116 2.4236 3.5220 2.3634 2.3082 1.5815 1.4816 2.8154 2.9052 1.6976 1.9227 1.7388 2.9088 2.8802 1.3680 1.3778 1.3069 1.2869 2.0777 2.1432 1.5242 1.2984 1.3472 1.2536 1.4231 1.7129 1.2303 1.3039 1.9417 1.4289 1.3278 1.2543 1.2426 2.6181 1.4570 1.1718 1.0451 1.0718 1.0698 1.0831 1.2508 1.0562 10.1494 7.1089 1.0835 1.0834 1.0367 1.0396 1.0620 1.0848 1.0828 1.0544 1.0962 1.1032 1.0896 1.0967 1.1009 1.0970 1.0917 1.1176 1.0641 1.0667 1.0658 1.0662 0.0141 0.0181 0.0255 0.0160 0.0159 0.0140 0.0388 0.0513 0.0245 0.0364 0.0528 0.1349 0.1138 0.1195 0.1235 0.1491 0.1493 0.1484 0.1703 0.1602 0.2646 0.1929 0.1881 0.3106 0.1165 0.2652 0.1613 0.4430 0.6151 0.5671 0.7407 0.5491 0.5065 0.9044 0.9402 0.5758 0.4230 0.5505 1.3045 1.0930 1.4031 1.6969 1.2849 1.3992 2.0442 1.7565 1.2373 1.1799 1.3762 1.1935 1.0347 1.0937 1.1781 2.4666 2.7638 2.0109 1.8353 1.4684 2.2026 1.4923 1.4890 1.0319 0.9702 1.9178 2.0422 1.2377 1.4423 1.3385 2.2710 2.2841 1.1285 1.1632 1.1193 1.1151 1.8691 1.9557 1.4121 1.2248 1.3084 1.2442 1.4191 1.7308 1.2970 1.3840 2.0894 1.5653 1.4899 1.4111 1.4294 3.0211 1.6897 1.3708 1.2946 1.3556 1.3587 1.3796 1.6265 1.4011 15.0842 11.5593 5.6559 5.6777 5.4511 5.4971 5.6302 5.7890 5.8714 5.8403 6.0797 6.1249 6.0922 6.1603 6.2371 6.2944 6.2722 6.6405 7.4791 7.9415 8.0028 8.0227 7.6024 0.9744 1.9195 9.4397 9.3820 1.7534 0.6801 9.0402 132.6222 14.3965 19.2859 1.7589 0.1075 14.5201 14.4635 2.1337 4.6735 3.6440 28.3733 38.0016 8.3254 100.9058 32.1832 12.6979 140.1873 11.8528 18.6125 4.3700 4.9041 11.8636 7.8544 5.4280 2.3037 4.0958 1.6612 44.0301 55.6300 54.3892 11.6848 29.6534 11.1904 12.5335 5.5036 10.9240 12.5142 2.8049 27.7098 13.9571 17.4271 53.4940 22.4801 25.8166 44.2373 14.8394 27.2340 128.6917 18.7386 27.9701 92.5820 48.9673 4.2544 8.8295 5.6773 6.6101 10.8519 1.7865 11.6912 27.7414 9.1270 6.9583 45.8855 26.9044 6.1197 22.4247 8.0797 15.0380 27.1540 5.3597 13.2126 6.4622 15.3143 13.0865 14.5337 6.1285 26.5780 0.9445 14.0326 13.2576 19.8186 1.8755 7.7336 47.0547 14.3856 5.4269 16.1469 3.6752 15.0555 10.3759 149.7983 9.0967 3.0306 30.5926 16.8012 17.9663 37.9041 16.9475 9.4034 15.3506 10.7669 25.6001 19.0851 11.6775 11.9249 2.1309 16.9108 7.4883 65.6496 20.9579 9.6143 12.4761 8 8 8 8 8 8 8 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 0.01 -0.03 -0.05 -0.04 -0.04 0.01 0.05 0.06 0.04 0.00 0.04 0.10 0.04 0.02 0.01 -0.10 0.04 0.02 -0.05 0.01 0.43 0.01 0.00 -0.04 -0.01 -0.04 -0.02 0.01 0.00 -0.03 -0.04 -0.03 0.03 0.03 0.03 0.01 0.01 -0.10 -0.05 -0.01 0.02 0.06 0.02 -0.01 -0.04 0.01 0.01 -0.09 0.04 0.02 0.00 0.00 0.00 -0.03 0.01 -0.01 -0.14 0.01 0.01 0.10 0.01 -0.01 -0.12 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