Gaussian 09 GINC-KIMIK2026 CBGUSER 000286018 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 288.1741999999998 0 1 AuxInfo=1/0/N:21,19,20,13,14,17,18,10,9,11,22,12,15,16,8,5,7,6,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,20.1,21.1/rA:36OO1OO1NN2N2NC3CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;;s6s8s11;s9;s9;s2s5s11;s1s6s7;s7s11;s5;s13;s14;s19s20;s3s4s18;s10;s10;s13;s14;s17;s5;s18;s18;s19;s20;s21;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17524.inp" -scrdir="/scratch/" chk=000286018.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 000286018 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 14 14 17 18 18 18 19 19 20 20 21 10 16 15 22 36 22 15 18 28 12 16 16 17 12 34 35 10 13 14 23 24 12 15 17 19 25 20 26 27 22 29 30 21 31 21 32 33 1.4827 1.3439 1.2156 1.3664 0.9983 1.212 1.4166 1.4635 1.0167 1.3885 1.3669 1.3914 1.346 1.374 1.0125 1.0213 1.5009 1.4035 1.4013 1.1066 1.1053 1.4267 1.4718 1.4139 1.3969 1.0881 1.3979 1.093 1.1022 1.5192 1.1158 1.128 1.3994 1.0889 1.398 1.0893 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 22 15 15 18 12 16 12 12 34 10 10 13 1 1 1 9 9 23 12 12 15 6 6 8 9 9 19 9 9 20 2 2 5 1 1 6 7 7 11 5 5 5 22 22 29 13 13 21 14 14 21 19 19 20 3 3 4 1 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 36 18 28 28 16 17 34 35 35 13 14 14 9 23 24 23 24 24 15 17 17 8 11 11 19 25 25 20 26 26 5 11 11 6 7 7 11 27 27 22 29 30 29 30 30 21 31 31 21 32 32 20 33 33 4 18 18 116.9234 113.1086 119.529 121.3027 116.8543 116.4658 115.4356 119.3476 121.765 116.1121 118.841 121.0379 120.113 104.3363 107.8047 107.9278 112.5803 113.6148 110.1534 123.3277 117.7013 118.8648 115.7706 120.4259 123.7739 119.7242 120.4448 119.831 119.8179 119.747 120.4304 119.7401 126.1961 114.0383 120.5138 112.8328 126.6513 123.2591 116.3749 120.3654 110.0115 111.2434 110.0913 110.3636 108.9345 106.1047 120.2261 119.8276 119.9461 120.1702 119.7432 120.0866 119.9466 119.9961 120.0572 120.4603 110.0106 129.5276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 10 10 36 36 18 18 28 28 15 15 15 28 28 28 16 16 12 12 17 17 16 16 34 34 35 35 13 13 13 14 14 14 10 10 14 14 10 10 13 13 15 15 17 17 12 12 17 17 12 12 15 15 9 9 25 25 9 9 26 26 5 5 29 29 30 30 13 13 31 31 14 14 32 32 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 18 18 18 18 18 18 19 19 19 19 20 20 20 20 10 10 10 16 16 22 22 15 15 15 15 18 18 18 18 18 18 12 12 16 16 16 16 17 17 12 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 21 21 21 21 21 21 21 21 9 23 24 6 7 4 18 2 11 2 11 22 29 30 22 29 30 8 11 1 7 1 6 11 27 6 11 6 11 1 23 24 1 23 24 19 25 19 25 20 26 20 26 6 8 6 8 2 5 2 5 7 27 7 27 21 31 21 31 21 32 21 32 3 4 3 4 3 4 20 33 20 33 19 33 19 33 179.896 -60.2141 58.7484 -0.8274 178.6778 1.8751 -178.5259 -19.0472 162.6769 178.769 0.4932 -89.3968 147.9933 30.6647 73.5638 -49.046 -166.3747 178.3255 0.2308 -179.0762 1.4922 179.5085 -1.0228 -1.2207 179.0609 7.6019 -174.3746 167.9973 -13.9791 -156.1539 87.2252 -38.8645 24.8772 -91.7437 142.1665 -178.6118 1.3498 0.3669 -179.6714 178.9758 -1.8111 0.0199 179.233 -178.4072 3.657 -2.2039 179.8603 121.1036 -60.7515 -55.0579 123.087 2.7711 -177.5213 179.149 -1.1434 -0.4144 179.7675 179.6237 -0.1944 -0.3612 179.6617 -179.5689 0.4541 -175.5396 4.0123 -52.4124 127.1394 63.7005 -116.7476 0.0751 -179.8175 179.893 0.0004 0.3147 -179.7927 -179.7083 0.1842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 216 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 9996 LenP2D= 31694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.91D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00214 0.00448 0.00483 0.00824 0.00946 0.01572 0.01602 0.01652 0.01984 0.02058 0.02087 0.02092 0.02094 0.02106 0.02109 0.02116 0.02117 0.02121 0.02139 0.02154 0.02358 0.02462 0.02581 0.02989 0.03806 0.04538 0.05293 0.05503 0.06418 0.06652 0.07154 0.08240 0.09663 0.11450 0.13541 0.13833 0.15038 0.15806 0.15898 0.15996 0.15999 0.16000 0.16003 0.16010 0.16107 0.16286 0.21602 0.21994 0.22006 0.22481 0.23116 0.23373 0.23532 0.24163 0.24616 0.24787 0.25002 0.25048 0.25233 0.25405 0.26273 0.27142 0.29363 0.30374 0.30910 0.32086 0.32924 0.33059 0.33279 0.33715 0.34159 0.34726 0.34915 0.34972 0.35014 0.35320 0.35837 0.37571 0.38541 0.40821 0.41478 0.41693 0.42435 0.44327 0.44877 0.45308 0.45454 0.45552 0.45787 0.45857 0.46298 0.47659 0.48217 0.48825 0.50359 0.50860 0.53515 0.55510 0.56075 0.84680 0.98336 RFO step: Lambda=-1.54445211D-08. 1 2 3 0.00165420 0.00000147 0.00000000 0.00000075 0.00000006 0.00000006 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 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 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 2.79782 2.59970 2.39887 2.61769 1.88166 2.37146 2.64780 2.74312 1.93123 2.59985 2.56199 2.58901 2.56837 2.60072 1.92733 1.94316 2.86764 2.68015 2.67420 2.09220 2.09059 2.72148 2.81449 2.67773 2.66802 2.07486 2.67236 2.06615 2.06939 2.88899 2.08783 2.09176 2.67366 2.07092 2.67066 2.07097 2.07075 2.04873 1.92957 2.11425 2.07409 2.07841 2.04803 1.99258 2.02460 2.15495 2.07502 2.06856 2.13236 2.08207 1.88992 1.89377 1.90331 1.95186 1.95061 1.87325 2.17030 2.02672 2.08344 2.01591 2.09685 2.17019 2.10350 2.09259 2.08710 2.09643 2.07828 2.10844 2.11829 2.15799 2.00688 2.07048 1.98644 2.22619 2.17170 2.03410 2.07738 1.92456 1.97456 1.87788 1.90533 1.90702 1.87275 2.09554 2.09124 2.09640 2.10270 2.08642 2.09407 2.08613 2.09754 2.09951 2.14641 1.94855 2.18822 -3.09044 -0.96854 1.06665 -0.02211 3.10769 0.02394 -3.12147 -0.31431 2.83490 3.02290 -0.11107 -1.80629 2.33757 0.27210 1.13921 -1.00012 -3.06559 -3.07954 0.03977 -3.11610 0.03909 3.09950 -0.05514 -0.00831 3.13761 0.04049 -3.07776 2.92392 -0.19433 -2.96356 1.23390 -0.86679 0.20001 -1.88572 2.29678 -3.11354 0.02884 0.00673 -3.13408 3.11640 -0.03498 -0.00305 3.12875 3.12927 -0.03669 -0.09229 3.02494 2.42485 -0.72456 -0.63435 2.49943 0.07764 -3.06838 -3.13970 -0.00254 -0.00502 3.14128 3.13580 -0.00109 -0.00233 3.13838 -3.13397 0.00674 -3.06676 0.07089 -0.88730 2.25035 1.15586 -1.98967 -0.00041 -3.13846 3.13647 -0.00159 0.00408 -3.14106 -3.13663 0.00142 -0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00004 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 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0.00004 0.00008 0.00002 0.00006 -0.00001 -0.00006 0.00000 -0.00008 -0.00001 2.79775 2.59975 2.39889 2.61764 1.88166 2.37144 2.64775 2.74319 1.93123 2.59984 2.56201 2.58894 2.56840 2.60076 1.92734 1.94317 2.86768 2.68017 2.67418 2.09222 2.09059 2.72152 2.81446 2.67768 2.66800 2.07486 2.67237 2.06613 2.06939 2.88895 2.08783 2.09177 2.67367 2.07092 2.67063 2.07096 2.07074 2.04872 1.92960 2.11419 2.07415 2.07835 2.04799 1.99260 2.02456 2.15494 2.07495 2.06847 2.13246 2.08205 1.88996 1.89377 1.90331 1.95178 1.95067 1.87323 2.17027 2.02673 2.08347 2.01591 2.09686 2.17018 2.10350 2.09260 2.08708 2.09642 2.07827 2.10845 2.11826 2.15793 2.00697 2.07047 1.98643 2.22621 2.17167 2.03407 2.07744 1.92453 1.97450 1.87787 1.90540 1.90703 1.87278 2.09555 2.09123 2.09640 2.10271 2.08641 2.09407 2.08611 2.09756 2.09951 2.14641 1.94856 2.18822 -3.09131 -0.96948 1.06569 -0.02194 3.10786 0.02392 -3.12148 -0.31448 2.83481 3.02311 -0.11079 -1.80598 2.33786 0.27240 1.13916 -1.00019 -3.06565 -3.07976 0.03964 -3.11599 0.03920 3.09956 -0.05509 -0.00852 3.13771 0.04058 -3.07777 2.92339 -0.19496 -2.96576 1.23171 -0.86893 0.19772 -1.88799 2.29456 -3.11363 0.02872 0.00672 -3.13412 3.11651 -0.03478 -0.00302 3.12887 3.12931 -0.03654 -0.09230 3.02504 2.42489 -0.72459 -0.63426 2.49944 0.07783 -3.06851 -3.13957 -0.00272 -0.00506 3.14126 3.13578 -0.00109 -0.00233 3.13840 -3.13405 0.00668 -3.06676 0.07091 -0.88736 2.25032 1.15589 -1.98962 -0.00033 -3.13845 3.13652 -0.00159 0.00402 -3.14106 -3.13671 0.00140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.007769 0.001654 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.791364e-08 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 1 1 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 14 14 17 18 18 18 19 19 20 20 21 10 16 15 22 36 22 15 18 28 12 16 16 17 12 34 35 10 13 14 23 24 12 15 17 19 25 20 26 27 22 29 30 21 31 21 32 33 1.4805 1.3757 1.2694 1.3852 0.9957 1.2549 1.4012 1.4516 1.022 1.3758 1.3557 1.37 1.3591 1.3762 1.0199 1.0283 1.5175 1.4183 1.4151 1.1071 1.1063 1.4401 1.4894 1.417 1.4119 1.098 1.4142 1.0934 1.0951 1.5288 1.1048 1.1069 1.4148 1.0959 1.4133 1.0959 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 22 15 15 18 12 16 12 12 34 10 10 13 1 1 1 9 9 23 12 12 15 6 6 8 9 9 19 9 9 20 2 2 5 1 1 6 7 7 11 5 5 5 22 22 29 13 13 21 14 14 21 19 19 20 3 3 4 1 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 36 18 28 28 16 17 34 35 35 13 14 14 9 23 24 23 24 24 15 17 17 8 11 11 19 25 25 20 26 26 5 11 11 6 7 7 11 27 27 22 29 30 29 30 30 21 31 31 21 32 32 20 33 33 4 18 18 117.3836 110.5564 121.1377 118.8363 119.084 117.3433 114.1665 116.0012 123.4698 118.8899 118.5195 122.1751 119.2936 108.2845 108.505 109.0515 111.8332 111.762 107.3292 124.349 116.1226 119.3725 115.5031 120.1406 124.3429 120.5214 119.8966 119.582 120.1163 119.0766 120.8047 121.3689 123.6438 114.9858 118.63 113.8149 127.5511 124.4291 116.5454 119.0251 110.2692 113.1342 107.5948 109.1675 109.2641 107.3005 120.0655 119.8192 120.1148 120.4756 119.5429 119.9815 119.5264 120.1804 120.2929 122.9804 111.6435 125.3757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 10 10 36 36 18 18 28 28 15 15 15 28 28 28 16 16 12 12 17 17 16 16 34 34 35 35 13 13 13 14 14 14 10 10 14 14 10 10 13 13 15 15 17 17 12 12 17 17 12 12 15 15 9 9 25 25 9 9 26 26 5 5 29 29 30 30 13 13 31 31 14 14 32 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 18 18 18 18 18 18 19 19 19 19 20 20 20 10 10 10 16 16 22 22 15 15 15 15 18 18 18 18 18 18 12 12 16 16 16 16 17 17 12 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 21 21 21 21 21 21 21 9 23 24 6 7 4 18 2 11 2 11 22 29 30 22 29 30 8 11 1 7 1 6 11 27 6 11 6 11 1 23 24 1 23 24 19 25 19 25 20 26 20 26 6 8 6 8 2 5 2 5 7 27 7 27 21 31 21 31 21 32 21 32 3 4 3 4 3 4 20 33 20 33 19 33 19 -177.069 -55.4933 61.1147 -1.2669 178.0578 1.3719 -178.8473 -18.0087 162.4278 173.1997 -6.3639 -103.4928 133.933 15.5902 65.2717 -57.3025 -175.6453 -176.4446 2.2786 -178.5394 2.2399 177.5884 -3.1592 -0.4761 179.772 2.32 -176.3427 167.5282 -11.1345 -169.7996 70.6971 -49.6634 11.4595 -108.0438 131.5957 -178.3925 1.6523 0.3855 -179.5697 178.5565 -2.0042 -0.1749 179.2644 179.2937 -2.102 -5.2879 173.3165 138.9335 -41.5141 -36.3458 143.2066 4.4483 -175.8055 -179.8918 -0.1456 -0.2874 179.982 179.668 -0.0626 -0.1337 179.8159 -179.5631 0.3864 -175.7126 4.0619 -50.8387 128.9358 66.2259 -113.9996 -0.0235 -179.8207 179.7063 -0.0909 0.2335 -179.9695 -179.7158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.1741999999998 AuxInfo=1/0/N:21,19,20,13,14,17,18,10,9,11,22,12,15,16,8,5,7,6,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,20.1,21.1/rA:36OO1OO1NN2N2NC3CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;;s6s8s11;s9;s9;s2s5s11;s1s6s7;s7s11;s5;s13;s14;s19s20;s3s4s18;s10;s10;s13;s14;s17;s5;s18;s18;s19;s20;s21;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.288921 0.000000 9.485269 4.545197 0.000000 7.597297 3.850298 2.239384 0.000000 6.287142 2.278820 3.639702 2.826997 0.000000 2.353692 4.723629 7.276778 5.291990 4.403564 0.000000 2.278930 4.357464 8.105577 6.545886 4.690142 2.464777 0.000000 4.692387 3.946180 5.158707 3.040256 3.119915 2.339848 4.191710 0.000000 2.356484 8.565243 11.439801 9.404838 8.431781 4.178102 4.620199 6.371290 0.000000 1.482704 7.252549 9.954606 7.905811 7.036892 2.713215 3.648459 4.870986 1.500855 0.000000 4.061617 2.399402 5.682147 4.179410 2.423172 2.443347 2.428683 2.470425 6.306841 4.966709 0.000000 3.589144 3.526148 5.923563 4.016486 3.100368 1.388520 2.819307 1.374024 5.559743 4.101572 1.426708 0.000000 3.644547 9.742004 12.281275 10.196351 9.407888 5.159466 5.912008 7.165923 1.403486 2.500908 7.428674 6.538278 0.000000 2.662016 8.801451 12.111198 10.158628 8.946329 4.877697 4.635153 7.183839 1.401253 2.526813 6.683323 6.190552 2.430357 0.000000 5.530384 1.215601 4.487289 3.418763 1.416626 3.811117 3.744898 3.001445 7.775678 6.417943 1.471827 2.551316 8.880770 8.140658 0.000000 1.343921 4.980158 8.181840 6.354432 4.972395 1.366867 1.391446 3.576244 3.619498 2.410199 2.720213 2.342644 4.823166 3.986669 4.190622 0.000000 3.496869 3.058458 6.937811 5.572246 3.523804 2.788108 1.346010 3.720422 5.852121 4.723716 1.413946 2.431102 7.098889 5.958609 2.484911 2.314449 0.000000 7.710552 2.776208 2.365492 2.473982 1.463455 5.734015 6.090148 4.092136 9.834238 8.411476 3.766949 4.376331 10.786455 10.369349 2.488395 6.385224 4.864139 0.000000 4.741978 10.973814 13.656357 11.581463 10.713628 6.484683 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 1.13233 0.85929 0.95259 0.87897 1.04443 1.13778 1.26206 0.20800 0.29953 0.43273 1.13243 0.85924 0.97187 0.83892 1.25233 1.02505 1.13593 0.36981 0.34740 0.26928 1.13230 0.85945 0.95138 0.87265 1.09088 1.11660 1.26091 0.28862 0.32051 0.50438 1.13242 0.85928 0.96922 0.83827 1.21887 1.16583 1.03488 0.35950 0.28928 0.37261 1.15920 0.83118 0.82519 0.70671 0.93339 1.18646 0.98316 0.10817 0.50016 0.14824 1.15967 0.83042 0.87636 0.73803 0.93926 1.07043 0.94262 0.00092 0.24508 0.33328 1.15976 0.83030 0.88941 0.74045 1.00709 1.02229 0.89795 0.02702 0.16102 0.28016 1.15907 0.83125 0.82097 0.75682 1.01718 0.97694 1.16050 0.21659 0.21093 0.49506 1.17435 0.81395 0.75675 0.38949 0.89575 0.86828 0.84573 -0.14575 -0.02464 0.01423 1.17439 0.81405 0.74834 0.66982 0.88106 0.75854 0.96108 0.08056 0.08898 0.22099 1.17413 0.81407 0.74233 0.38791 0.89944 0.89562 0.88599 -0.06803 -0.07154 0.23842 1.17445 0.81399 0.77634 0.28190 0.87101 0.88757 0.77660 0.02164 0.09705 0.18133 1.17435 0.81406 0.75087 0.53490 0.92628 0.86423 0.84296 0.08515 0.21791 0.21377 1.17436 0.81400 0.75250 0.55856 0.93667 0.85838 0.83259 0.05620 0.17339 0.21366 1.17446 0.81391 0.78948 0.26321 0.92522 0.75873 0.83820 0.09259 0.17130 0.04669 1.17440 0.81426 0.78919 0.25590 0.82502 0.88621 0.80826 0.01130 0.20870 0.19425 1.17445 0.81402 0.77008 0.52542 0.88085 0.94550 0.74768 0.13564 0.19649 0.19253 1.17425 0.81428 0.72943 0.66496 0.80775 0.87115 0.98309 0.07636 0.10216 0.24850 1.17439 0.81413 0.75598 0.50419 0.92685 0.85725 0.83715 0.04335 0.13502 0.17943 1.17439 0.81410 0.75598 0.50922 0.92424 0.86148 0.83475 -0.01012 0.18480 0.17778 1.17439 0.81415 0.75607 0.51412 0.94186 0.84978 0.82898 0.15040 0.09334 0.12069 1.17464 0.81396 0.81857 0.19149 0.79714 0.94044 0.71376 0.05353 0.10325 0.16177 0.50973 0.24758 0.51105 0.25142 0.52040 0.24437 0.51196 0.20971 0.51090 0.22388 0.49475 0.18133 0.50114 0.22473 0.48745 0.21074 0.51974 0.25143 0.51907 0.24915 0.51950 0.24932 0.49193 0.18452 0.47732 0.13430 0.46721 0.14542 -3.5867 -4.2258 -3.8252 6.7345 -95.5471 -123.0219 -128.9740 6.9462 11.5817 0.5819 20.3005 -7.1742 -13.1264 6.9462 11.5817 0.5819 -105.2370 1.8781 -24.7327 -36.6062 -79.3800 -65.9105 2.5596 2.4723 -11.4031 32.4109 -12090.1452 -983.9375 -474.4367 702.0806 134.6001 60.9706 -165.9913 34.0747 -203.4659 -2281.0137 -2490.3664 -246.2333 47.2786 -4.8705 2.1616 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1741999999998 AuxInfo=1/0/N:21,19,20,13,14,17,18,10,9,11,22,12,15,16,8,5,7,6,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,20.1,21.1/rA:36OO1OO1NN2N2NC3CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;;s6s8s11;s9;s9;s2s5s11;s1s6s7;s7s11;s5;s13;s14;s19s20;s3s4s18;s10;s10;s13;s14;s17;s5;s18;s18;s19;s20;s21;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.340258 0.000000 9.600942 4.804584 0.000000 7.633655 4.191562 2.320825 0.000000 6.344022 2.329469 3.670629 2.780136 0.000000 2.349029 4.818244 7.357454 5.316902 4.347386 0.000000 2.300359 4.317266 8.256255 6.629646 4.822603 2.445231 0.000000 4.676258 4.169088 5.236841 3.071255 2.970328 2.327503 4.197265 0.000000 2.429921 8.691281 11.529337 9.395181 8.485252 4.205738 4.720760 6.337320 0.000000 1.480542 7.335795 10.013470 7.884483 7.012519 2.709290 3.661192 4.823586 1.517489 0.000000 4.096695 2.434048 5.803150 4.274915 2.438107 2.440601 2.456177 2.490846 6.383982 4.982043 0.000000 3.592714 3.668343 6.018366 4.070008 3.023111 1.375782 2.826297 1.376242 5.580224 4.084753 1.440144 0.000000 3.748152 9.859314 12.310862 10.110138 9.441165 5.171089 6.046960 7.076674 1.418276 2.523781 7.498157 6.530408 0.000000 2.755656 8.993397 12.300129 10.249501 9.097967 4.963129 4.782324 7.233058 1.415123 2.567567 6.835254 6.286808 2.445016 0.000000 5.583284 1.269426 4.621238 3.571194 1.401153 3.831710 3.788665 3.058623 7.868477 6.450114 1.489366 2.590882 8.958647 8.316516 0.000000 1.375703 4.997581 8.282879 6.391899 5.000064 1.355745 1.370043 3.562690 3.713325 2.440939 2.722382 2.333299 4.932852 4.120824 4.210102 0.000000 3.521383 2.979621 7.083493 5.665115 3.654712 2.758422 1.359122 3.721521 5.944694 4.731826 1.416995 2.424641 7.210454 6.116539 2.509253 2.291035 0.000000 7.758628 2.840354 2.412092 2.476572 1.451597 5.700810 6.189450 4.017279 9.880024 8.391905 3.781194 4.340566 10.805155 10.511758 2.484717 6.405285 4.955202 0.000000 4.880719 11.131714 13.715015 11.513757 10.804759 6.525538 7.162906 8.479722 2.457380 3.831154 8.799679 7.894988 1.411854 2.827768 10.275022 6.160726 8.398670 12.182229 0.000000 4.166422 10.374071 13.706790 11.637624 10.506968 6.362181 6.133227 8.611361 2.451659 3.858577 8.242950 7.695313 2.818661 1.414152 9.721329 5.531970 7.481322 11.923800 2.443334 0.000000 5.052444 11.368178 14.367847 12.219930 11.291676 7.037977 7.203925 9.168239 2.840969 4.357643 9.131987 8.409168 2.448798 2.454449 10.621323 6.415267 8.520971 12.699051 1.414842 1.413250 0.000000 8.219142 3.822256 1.385224 1.254924 2.445794 5.975401 6.926967 3.889264 10.153377 8.638055 4.475701 4.635108 10.955568 10.919172 3.408612 6.906250 5.800704 1.528786 12.357096 12.326108 12.992639 0.000000 2.111462 7.209904 9.643211 7.433842 6.916083 2.602721 3.956042 4.449909 2.185910 1.107143 4.939197 3.898799 2.925036 3.232799 6.352057 2.686271 4.872648 8.218227 4.233895 4.451777 4.859518 8.292636 0.000000 2.117824 7.398382 9.709507 7.599002 6.736447 2.669352 4.008879 4.543103 2.184374 1.106294 4.971392 3.958859 2.781394 3.363525 6.381615 2.733909 4.920014 8.110187 4.145972 4.554875 4.873953 8.344978 1.783062 0.000000 4.135504 9.878001 11.910351 9.679809 9.233538 5.074792 6.366012 6.714660 2.183893 2.717190 7.486431 6.369587 1.097966 3.441404 8.894734 5.123524 7.404444 10.548439 2.174719 3.916604 3.440847 10.584214 2.917887 2.644154 0.000000 2.356082 8.269885 11.879033 9.925053 8.587126 4.677455 4.010981 6.991800 2.168375 2.774381 6.245585 5.904964 3.431986 1.093358 7.695673 3.616735 5.365879 9.995792 3.921058 2.186068 3.448716 10.505336 3.434901 3.639098 4.339624 0.000000 4.388382 2.735301 7.287096 6.165440 3.945472 3.853111 2.092057 4.637023 6.812482 5.699841 2.170905 3.424513 8.128802 6.818508 2.700368 3.282731 1.095075 5.084954 9.254266 8.128401 9.258318 6.105623 5.880073 5.931443 8.394862 5.962001 0.000000 6.024085 3.229632 4.074967 2.883289 1.021963 3.964094 4.803213 2.534719 8.021744 6.543991 2.566707 2.739021 8.882503 8.742326 2.094971 4.752889 3.827402 2.143304 10.259138 10.138372 10.831516 2.814811 6.494820 6.130686 8.601349 8.329203 4.319787 0.000000 8.435950 3.668438 2.611815 3.214413 2.141960 6.426041 6.879757 4.783292 10.536485 9.061591 4.555669 5.111935 11.431136 11.182088 3.312772 7.109986 5.661159 1.104834 12.805242 12.584158 13.340692 2.160321 8.973667 8.682663 11.149072 10.678575 5.736645 2.554513 0.000000 8.089267 2.350873 2.729187 3.142559 2.074559 6.162936 6.307727 4.673343 10.314978 8.854598 3.998186 4.809112 11.328621 10.830923 2.533308 6.714611 4.991131 1.106911 12.680989 12.239766 13.103008 2.163112 8.666778 8.690874 11.153886 10.226444 4.913895 3.000348 1.781372 0.000000 5.863327 12.033668 14.370953 12.141272 11.580203 7.333423 8.159949 9.149295 3.447716 4.698707 9.672851 8.683068 2.175560 3.923636 11.131020 7.094858 9.360470 12.933556 1.095885 3.438612 2.181427 13.032333 5.008862 4.870255 2.498834 5.016899 10.249797 10.982266 13.536210 13.485149 0.000000 4.784647 10.763441 14.358430 12.350978 11.083410 7.074723 6.499595 9.366807 3.441148 4.739471 8.758319 8.359417 3.914553 2.174664 10.209348 6.105169 7.856393 12.499199 3.437991 1.095910 2.178583 12.981449 5.335354 5.482712 5.012495 2.514490 8.382313 10.782309 13.163625 12.740650 4.346898 0.000000 6.116081 12.419887 15.462950 13.311406 12.378196 8.131975 8.223432 10.261716 3.936760 5.453361 10.205308 9.502169 3.442437 3.447697 11.694163 7.484757 9.554478 13.788655 2.182053 2.181824 1.095792 14.087961 5.932657 5.949151 4.345717 4.356202 10.255803 11.919115 14.425995 14.183808 2.515566 2.513640 0.000000 4.671911 5.167655 5.886063 3.621782 3.942210 2.437867 4.686612 1.019900 5.974343 4.501408 3.373021 2.040812 6.542107 7.012977 4.072821 3.787006 4.459969 4.918266 7.947452 8.339881 8.755016 4.603944 4.017476 4.154080 6.062602 6.922652 5.451589 3.399773 5.635381 5.624284 8.531947 9.175426 9.836957 0.000000 5.620475 3.830442 4.236256 2.051362 2.486688 3.284406 4.872034 1.028276 7.347794 5.835176 2.782537 2.124218 8.091661 8.212646 2.821430 4.432182 4.153817 3.244740 9.493523 9.597835 10.177103 2.907794 5.423262 5.570867 7.713368 7.925041 4.914607 2.229570 4.067454 3.918157 10.154761 10.329089 11.270043 1.763774 0.000000 10.007170 5.540366 0.995731 2.421085 4.408046 7.712378 8.813939 5.487297 11.815397 10.303812 6.381780 6.422674 12.521755 12.650812 5.316793 8.727512 7.704966 3.289641 13.926520 14.044204 14.640732 1.969507 9.846241 10.000603 12.061983 12.287537 7.988084 4.713765 3.549991 3.627535 14.534171 14.735683 15.732094 6.002388 4.468830 0.000000 0.9364204 0.0878870 0.0813000 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= 228 229 229 229 229 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 9944 LenP2D= 31476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.08D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 228 229 230 230 230 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1060.08603050297 -1059.95561794079 0.130412562177 -1060.32300480608 -0.367386865293 -1060.41108744939 -0.088082643306 -1060.48573433423 -0.074646884839 -1060.48917986698 -0.003445532756 -1060.48958954499 -0.000409678010 -1060.48975986849 -0.000170323498 -1060.48977234816 -0.000012479672 -1060.48977938270 -0.000007034540 -1060.48977896176 0.000000420949 -1060.48977968632 -0.000000724567 -1060.48977976243 -0.000000076112 -1060.48977979135 -0.000000028912 -1060.48977979483 -0.000000003480 -1060.48977979492 -0.000000000089 -1060.48977979495 -0.000000000034 -1060.48977979494 0.000000000010 -1060.48977979 18 1.056371341213e+03 -5.766780510368e+03 2.005638111223e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.41110892e+00 -1.66257118e+00 -1.50494025e+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 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008835601 -0.003824929 -0.001488555 -0.030770045 0.020688753 0.064685861 -0.028318664 0.001428529 -0.001403543 0.051924270 -0.040751815 0.008269343 -0.008597863 -0.002046014 0.005049626 0.000385151 0.007611082 0.002305249 0.015480913 -0.007077944 -0.002872840 -0.004747933 0.001355338 0.006570748 -0.005738511 -0.006997695 -0.004563688 -0.002710464 0.006720533 0.002372924 0.005089451 0.003345537 0.002486258 0.013526198 -0.003345233 -0.007347173 -0.001411471 -0.002494121 -0.001474347 -0.004884109 0.006441102 0.007862001 0.012965775 -0.017280228 -0.066040399 -0.034163887 0.011213331 0.006298110 -0.002807305 -0.001465775 0.001895047 0.002061668 0.014801763 0.001672579 0.007320600 -0.006193131 -0.005657527 0.003087253 0.006359209 0.005658768 0.010859753 0.001351947 -0.000110451 -0.037813513 0.032193379 -0.006107889 -0.001297673 -0.001751265 -0.002651188 0.001727207 -0.003919070 0.001399796 -0.002815279 -0.004008545 -0.003578749 -0.000387105 -0.000128323 -0.000952201 0.000719635 -0.004178262 -0.001592872 0.006328628 -0.000387190 -0.001543576 0.002369748 -0.004994083 0.005328499 0.008263618 -0.007278938 -0.009288203 0.003133277 -0.002479790 -0.002840077 0.001710110 0.003140104 0.002524949 0.005042084 0.000835508 -0.000109709 0.008113088 -0.001910944 -0.001872715 -0.006668225 0.001815209 -0.002594131 0.004188019 0.003211972 -0.000289922 0.066040399 0.014227491 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1060.50597577863 -1060.50599559532 -0.000019816689 -1060.50599541034 0.000000184974 -1060.50599568758 -0.000000277241 -1060.50599571618 -0.000000028599 -1060.50599572200 -0.000000005813 -1060.50599572229 -0.000000000296 -1060.50599572236 -0.000000000069 -1060.50599572235 0.000000000008 -1060.50599572 9 1.055664402601e+03 -5.735431025241e+03 1.990265499120e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.848377 -18.807249 -18.805261 -18.748572 -14.046307 -14.028861 -14.011053 -14.002063 -10.075786 -10.026001 -10.020455 -10.010970 -9.977218 -9.959134 -9.954691 -9.930468 -9.916007 -9.904790 -9.904375 -9.901965 -9.901421 -9.897089 -1.056789 -1.000521 -0.976725 -0.962120 -0.914315 -0.870113 -0.861054 -0.808286 -0.775556 -0.738664 -0.711512 -0.696384 -0.670215 -0.639679 -0.611877 -0.605387 -0.585282 -0.557773 -0.545801 -0.530703 -0.516087 -0.509020 -0.498011 -0.484308 -0.467901 -0.459682 -0.449223 -0.445749 -0.438239 -0.434667 -0.429600 -0.405718 -0.396389 -0.390471 -0.385366 -0.380490 -0.372030 -0.368122 -0.367769 -0.357941 -0.354576 -0.336719 -0.315145 -0.314084 -0.311511 -0.300361 -0.291723 -0.290097 -0.277494 -0.271763 -0.243525 -0.238393 -0.223603 -0.221759 -0.216081 -0.208041 -0.207926 -0.086891 -0.078209 -0.060742 -0.035793 -0.031629 -0.014455 0.006857 0.042879 0.052659 0.071533 0.079678 0.090357 0.096495 0.099437 0.102586 0.112380 0.120587 0.123302 0.135264 0.136769 0.146763 0.151633 0.156771 0.159767 0.163277 0.173118 0.178952 0.189572 0.198714 0.200302 0.211644 0.213895 0.222103 0.224604 0.227700 0.237085 0.240199 0.250857 0.254634 0.262686 0.266639 0.273755 0.282278 0.285878 0.294883 0.304240 0.305588 0.311863 0.328479 0.333341 0.340244 0.342338 0.350921 0.351412 0.353831 0.362070 0.363520 0.368135 0.370207 0.381776 0.385473 0.393272 0.401264 0.407707 0.412905 0.414190 0.421511 0.425162 0.433213 0.436547 0.441164 0.444887 0.448487 0.459445 0.466439 0.480255 0.486773 0.495626 0.497427 0.523090 0.526659 0.556541 0.566659 0.582119 0.586924 0.594233 0.603011 0.609397 0.615644 0.630488 0.633420 0.645622 0.652434 0.665978 0.673863 0.693204 0.699379 0.723102 0.728351 0.734838 0.741484 0.774219 0.785679 0.798056 0.817408 0.822907 0.831319 0.846049 0.850180 0.873437 0.877795 0.898193 0.903295 0.911842 0.915581 0.920542 0.952042 0.961372 0.964812 1.005936 1.012020 1.024813 1.045512 1.068415 1.075986 1.083226 1.093346 1.099293 1.116315 1.127531 1.184968 1.190793 1.197069 1.250064 1.275342 1.283872 1.321902 1.342584 1.381027 1.391663 1.465579 1.491102 1.522512 1.562914 1.625794 1.702441 1.774549 22.298972 22.332981 22.352199 22.432058 22.527460 22.544833 22.559010 22.561837 22.574790 22.599708 22.657872 22.683636 22.686479 22.779970 31.453485 31.468501 31.522325 31.557904 41.413621 41.480225 41.532588 41.550075 29.115959 29.117319 29.115306 29.117554 22.045804 22.045229 22.045015 22.045532 15.958016 15.956857 15.956996 15.956788 15.956551 15.957790 15.954635 15.952689 15.954976 15.955184 15.956021 15.956117 15.956046 15.954662 2.516218 2.424996 2.815869 2.453179 1.959311 2.067663 2.035228 2.117840 1.505176 1.731861 1.665892 1.718052 1.607943 1.760570 1.871924 1.775916 1.789386 1.617692 1.451183 1.501805 1.493529 1.540479 1.722257 1.612333 1.713377 1.210361 1.564300 1.531903 2.003073 1.290299 1.676788 1.391721 1.220483 1.493907 1.583922 1.627248 1.926603 1.422301 1.451014 2.015437 1.689063 1.421468 1.183902 2.306893 1.877022 1.488043 1.568972 1.594640 2.393203 2.025026 1.958460 2.051395 2.100493 1.182987 1.307631 1.866089 1.906831 2.292347 1.930881 1.873822 1.392230 1.408700 2.161096 1.600371 1.489185 2.266942 1.813471 1.562897 1.808812 1.584141 1.349946 1.397786 1.821020 1.886974 1.517342 1.259417 1.433741 1.239864 2.135655 1.673816 1.499674 1.568666 1.432008 1.585474 1.979810 1.857194 1.548453 1.955925 1.328720 1.509203 1.467894 1.185744 1.341431 1.353283 1.394603 1.469849 1.555142 1.923585 1.385738 1.493851 1.448764 1.486334 1.826613 1.602909 1.644902 1.673177 1.932710 1.382110 1.939603 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80.074812 80.070123 80.071481 80.070798 105.854426 105.844140 105.844598 105.843539 1.055664402601D+03 PT6941.900S 2018-03-28T07:40:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.207714 -0.202255 -0.397685 -0.240173 -0.381862 -0.136048 -0.015458 -0.645316 0.411878 -0.397810 0.101667 0.118125 -0.424472 -0.370306 0.126219 0.032512 -0.382659 -0.471909 -0.227731 -0.226620 -0.243783 0.231452 0.242686 0.237529 0.235224 0.278323 0.265218 0.323918 0.274135 0.301807 0.228828 0.231779 0.231188 0.323558 0.388385 0.387371 0.00000 -14.02886 -14.01105 -14.00206 -10.07579 -10.02600 -10.02046 -10.01097 -9.97722 -9.95913 -9.95469 -9.93047 -9.91601 -9.90479 -9.90438 -9.90197 -9.90142 -9.89709 -1.05679 -1.00052 -0.97673 -0.96212 -0.91431 -0.87011 -0.86105 -0.80829 -0.77556 -0.73866 -0.71151 -0.69638 -0.67021 -0.63968 -0.61188 -0.60539 -0.58528 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0.18470 0.47099 0.13311 0.46941 0.13933 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 O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.228775 -0.256861 -0.390085 -0.267714 -0.392249 -0.127580 -0.007118 -0.662449 0.376243 -0.370743 0.094875 0.129359 -0.380508 -0.397687 0.166283 0.030647 -0.370437 -0.451581 -0.228061 -0.217648 -0.240886 0.231571 0.240614 0.234559 0.224818 0.281839 0.276392 0.329446 0.274610 0.305385 0.224712 0.226910 0.227439 0.327507 0.395904 0.391269 0.00000 -1.50084942e+00 -1.89774253e+00 -1.69316299e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8148 -4.8236 -4.3036 7.5060 -96.1665 -124.9792 -130.1767 9.7712 11.7439 0.0747 20.9410 -7.8717 -13.0693 9.7712 11.7439 0.0747 -106.2850 -11.1564 -24.6164 -27.1852 -105.8962 -63.6168 -3.4898 -2.8214 -18.2644 33.2602 -12293.4091 -1092.8349 -477.8510 731.4173 218.6652 95.4156 -208.2085 8.8026 -245.1124 -2312.1468 -2564.9965 -266.2944 25.9255 -4.2946 16.1337 0 -1060.5059957 4.091E-9 1.432E-5 15.5691028,-5.8524194,-9.7166834,7.2646689,8.7313188,0.0555197 C01 [X(C14H14N4O4)] -1.5008494 -1.8977425 -1.693163 @ 0.000030136 -0.000022452 -0.000001904 -0.000003538 0.000004405 0.000001179 0.000028210 -0.000001797 0.000002669 -0.000012513 0.000017025 -0.000000641 0.000037188 0.000015504 0.000009856 -0.000004914 -0.000024769 -0.000006093 0.000035826 -0.000023138 -0.000023357 0.000000070 0.000014085 -0.000011261 0.000008010 0.000017681 0.000003221 -0.000019293 0.000019520 -0.000017077 -0.000004079 0.000042492 0.000010985 0.000020606 -0.000014748 0.000000645 0.000000871 -0.000000505 -0.000003347 0.000002485 0.000003021 0.000007250 0.000001880 -0.000020906 -0.000021022 -0.000039470 0.000047097 0.000019625 -0.000040330 -0.000022310 0.000013241 -0.000034660 -0.000020193 0.000003164 -0.000004270 -0.000006986 0.000010567 0.000002709 -0.000003546 -0.000001204 0.000002732 0.000008979 -0.000001607 -0.000003709 -0.000015558 -0.000000359 -0.000002146 -0.000003582 0.000010397 -0.000001126 -0.000002716 0.000008365 0.000000709 0.000000487 -0.000003392 0.000002114 -0.000000416 -0.000007060 0.000005401 0.000003614 -0.000006922 -0.000010082 -0.000003898 -0.000002893 0.000005892 0.000003003 0.000000057 0.000001684 0.000001134 -0.000001233 -0.000000370 0.000001490 0.000000870 -0.000000158 0.000000902 -0.000000996 -0.000000023 0.000003170 -0.000000157 -0.000001231 -0.000006588 0.000001667 -0.000000968 -0.000010067 0.000006490 -0.000003643 0.000000567 0.000000275 288.1741999999998 AuxInfo=1/0/N:21,19,20,13,14,17,18,10,9,11,22,12,15,16,8,5,7,6,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,20.1,21.1/rA:36OO1OO1NN2N2NC3CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;;s6s8s11;s9;s9;s2s5s11;s1s6s7;s7s11;s5;s13;s14;s19s20;s3s4s18;s10;s10;s13;s14;s17;s5;s18;s18;s19;s20;s21;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000286018 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H14N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.1741999999998 0 1 AuxInfo=1/0/N:21,19,20,13,14,17,18,10,9,11,22,12,15,16,8,5,7,6,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,20.1,21.1/rA:36OO1OO1NN2N2NC3CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;;s6s8s11;s9;s9;s2s5s11;s1s6s7;s7s11;s5;s13;s14;s19s20;s3s4s18;s10;s10;s13;s14;s17;s5;s18;s18;s19;s20;s21;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18647.inp" -scrdir="/scratch/" chk=000286018-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 000286018 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000092 0.000030 0.097107 0.028819 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.230540e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1628.9951497279 248 584 248 79 79 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 36 36 36 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 0 288.1741999999998 AuxInfo=1/0/N:21,19,20,13,14,17,18,10,9,11,22,12,15,16,8,5,7,6,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,20.1,21.1/rA:36OO1OO1NN2N2NC3CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;;s6s8s11;s9;s9;s2s5s11;s1s6s7;s7s11;s5;s13;s14;s19s20;s3s4s18;s10;s10;s13;s14;s17;s5;s18;s18;s19;s20;s21;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.340258 0.000000 9.600942 4.804584 0.000000 7.633655 4.191561 2.320824 0.000000 6.344022 2.329468 3.670629 2.780136 0.000000 2.349029 4.818243 7.357454 5.316902 4.347386 0.000000 2.300359 4.317266 8.256255 6.629646 4.822603 2.445230 0.000000 4.676258 4.169089 5.236842 3.071255 2.970329 2.327503 4.197265 0.000000 2.429921 8.691281 11.529337 9.395181 8.485252 4.205738 4.720760 6.337319 0.000000 1.480542 7.335794 10.013470 7.884483 7.012519 2.709290 3.661192 4.823585 1.517490 0.000000 4.096695 2.434048 5.803150 4.274915 2.438107 2.440600 2.456177 2.490846 6.383982 4.982042 0.000000 3.592714 3.668343 6.018367 4.070008 3.023112 1.375781 2.826297 1.376243 5.580224 4.084752 1.440145 0.000000 3.748152 9.859315 12.310863 10.110139 9.441166 5.171090 6.046961 7.076674 1.418276 2.523782 7.498157 6.530408 0.000000 2.755657 8.993398 12.300129 10.249501 9.097968 4.963130 4.782325 7.233058 1.415123 2.567568 6.835254 6.286808 2.445016 0.000000 5.583284 1.269427 4.621238 3.571193 1.401153 3.831709 3.788664 3.058623 7.868476 6.450113 1.489366 2.590882 8.958647 8.316516 0.000000 1.375703 4.997581 8.282879 6.391899 5.000064 1.355745 1.370043 3.562690 3.713325 2.440939 2.722381 2.333298 4.932852 4.120825 4.210101 0.000000 3.521383 2.979622 7.083494 5.665115 3.654713 2.758422 1.359122 3.721521 5.944694 4.731826 1.416995 2.424642 7.210454 6.116540 2.509253 2.291035 0.000000 7.758629 2.840354 2.412092 2.476572 1.451597 5.700810 6.189450 4.017280 9.880024 8.391905 3.781195 4.340566 10.805156 10.511759 2.484717 6.405285 4.955202 0.000000 4.880719 11.131713 13.715014 11.513757 10.804760 6.525538 7.162906 8.479722 2.457380 3.831154 8.799678 7.894988 1.411854 2.827767 10.275021 6.160725 8.398669 12.182229 0.000000 4.166422 10.374071 13.706790 11.637624 10.506969 6.362182 6.133227 8.611361 2.451660 3.858577 8.242950 7.695313 2.818660 1.414152 9.721328 5.531970 7.481322 11.923800 2.443334 0.000000 5.052444 11.368178 14.367847 12.219930 11.291676 7.037977 7.203926 9.168238 2.840969 4.357643 9.131986 8.409167 2.448798 2.454448 10.621322 6.415267 8.520970 12.699051 1.414842 1.413250 0.000000 8.219142 3.822256 1.385224 1.254923 2.445795 5.975401 6.926967 3.889264 10.153377 8.638054 4.475701 4.635109 10.955569 10.919173 3.408612 6.906250 5.800704 1.528787 12.357096 12.326108 12.992639 0.000000 2.111463 7.209903 9.643211 7.433842 6.916083 2.602722 3.956042 4.449908 2.185911 1.107143 4.939196 3.898799 2.925036 3.232800 6.352057 2.686271 4.872648 8.218227 4.233895 4.451777 4.859518 8.292636 0.000000 2.117825 7.398382 9.709507 7.599003 6.736448 2.669353 4.008880 4.543103 2.184373 1.106295 4.971393 3.958859 2.781394 3.363525 6.381615 2.733909 4.920014 8.110188 4.145971 4.554875 4.873953 8.344978 1.783062 0.000000 4.135504 9.878002 11.910351 9.679809 9.233539 5.074793 6.366012 6.714659 2.183893 2.717191 7.486431 6.369586 1.097967 3.441404 8.894734 5.123524 7.404444 10.548439 2.174718 3.916604 3.440847 10.584214 2.917887 2.644153 0.000000 2.356082 8.269885 11.879033 9.925052 8.587126 4.677455 4.010982 6.991800 2.168375 2.774381 6.245584 5.904964 3.431986 1.093358 7.695673 3.616736 5.365879 9.995792 3.921058 2.186068 3.448716 10.505336 3.434902 3.639098 4.339623 0.000000 4.388381 2.735301 7.287095 6.165439 3.945472 3.853109 2.092056 4.637023 6.812481 5.699840 2.170903 3.424513 8.128802 6.818509 2.700367 3.282731 1.095075 5.084954 9.254266 8.128401 9.258318 6.105623 5.880072 5.931443 8.394861 5.962001 0.000000 6.024085 3.229632 4.074967 2.883289 1.021964 3.964094 4.803213 2.534719 8.021743 6.543991 2.566707 2.739021 8.882503 8.742326 2.094970 4.752888 3.827402 2.143305 10.259137 10.138372 10.831515 2.814811 6.494819 6.130686 8.601348 8.329203 4.319786 0.000000 8.435950 3.668438 2.611815 3.214413 2.141959 6.426041 6.879756 4.783292 10.536484 9.061591 4.555669 5.111936 11.431136 11.182088 3.312772 7.109986 5.661159 1.104834 12.805242 12.584158 13.340691 2.160321 8.973667 8.682663 11.149072 10.678575 5.736644 2.554513 0.000000 8.089266 2.350873 2.729187 3.142558 2.074558 6.162935 6.307727 4.673343 10.314977 8.854597 3.998186 4.809112 11.328621 10.830924 2.533308 6.714611 4.991131 1.106910 12.680989 12.239766 13.103007 2.163112 8.666777 8.690874 11.153886 10.226444 4.913895 3.000348 1.781372 0.000000 5.863327 12.033667 14.370953 12.141272 11.580203 7.333423 8.159950 9.149294 3.447716 4.698707 9.672851 8.683067 2.175559 3.923635 11.131019 7.094857 9.360469 12.933556 1.095885 3.438612 2.181426 13.032333 5.008862 4.870255 2.498833 5.016899 10.249797 10.982266 13.536210 13.485149 0.000000 4.784647 10.763441 14.358430 12.350978 11.083410 7.074723 6.499595 9.366806 3.441148 4.739471 8.758318 8.359416 3.914553 2.174664 10.209348 6.105169 7.856393 12.499199 3.437990 1.095909 2.178582 12.981449 5.335355 5.482711 5.012494 2.514490 8.382313 10.782308 13.163625 12.740649 4.346898 0.000000 6.116081 12.419887 15.462950 13.311406 12.378197 8.131976 8.223432 10.261716 3.936760 5.453361 10.205308 9.502169 3.442437 3.447697 11.694163 7.484757 9.554478 13.788656 2.182054 2.181824 1.095792 14.087962 5.932658 5.949150 4.345717 4.356202 10.255803 11.919115 14.425995 14.183808 2.515567 2.513640 0.000000 4.671911 5.167655 5.886063 3.621782 3.942210 2.437867 4.686612 1.019900 5.974343 4.501407 3.373022 2.040812 6.542108 7.012978 4.072821 3.787006 4.459969 4.918267 7.947451 8.339882 8.755015 4.603945 4.017476 4.154080 6.062602 6.922652 5.451588 3.399773 5.635381 5.624283 8.531947 9.175426 9.836958 0.000000 5.620475 3.830442 4.236257 2.051362 2.486689 3.284405 4.872034 1.028276 7.347793 5.835175 2.782538 2.124219 8.091661 8.212647 2.821430 4.432182 4.153818 3.244741 9.493523 9.597835 10.177103 2.907794 5.423262 5.570867 7.713368 7.925041 4.914606 2.229570 4.067454 3.918157 10.154761 10.329088 11.270043 1.763774 0.000000 10.007170 5.540366 0.995730 2.421085 4.408046 7.712377 8.813939 5.487297 11.815397 10.303811 6.381780 6.422675 12.521756 12.650812 5.316793 8.727512 7.704966 3.289641 13.926519 14.044205 14.640732 1.969507 9.846241 10.000604 12.061983 12.287537 7.988083 4.713765 3.549991 3.627534 14.534171 14.735683 15.732094 6.002388 4.468830 0.000000 C14H14N4O4 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 0 288.1741999999998 AuxInfo=1/0/N:21,19,20,13,14,17,18,10,9,11,22,12,15,16,8,5,7,6,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,20.1,21.1/rA:36OO1OO1NN2N2NC3CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;;s6s8s11;s9;s9;s2s5s11;s1s6s7;s7s11;s5;s13;s14;s19s20;s3s4s18;s10;s10;s13;s14;s17;s5;s18;s18;s19;s20;s21;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9364205 0.0878870 0.0813000 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= 12880 NPrTT= 66934 LenC2= 9944 LenP2D= 31476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.08D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 230 230 230 230 230 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1060.10094329495 -1059.82370732073 0.277235974219 -1060.28390986472 -0.460202543990 -1060.41756015477 -0.133650290044 -1060.49573300473 -0.078172849956 -1060.50339369756 -0.007660692830 -1060.50567205059 -0.002278353039 -1060.50599937652 -0.000327325922 -1060.50602736204 -0.000027985528 -1060.50603076916 -0.000003407117 -1060.50603179670 -0.000001027541 -1060.50603135971 0.000000436992 -1060.50603213116 -0.000000771448 -1060.50603217338 -0.000000042222 -1060.50603221586 -0.000000042475 -1060.50603221919 -0.000000003331 -1060.50603221935 -0.000000000160 -1060.50603221939 -0.000000000040 -1060.50603221935 0.000000000041 -1060.50603222 19 1.055664305954e+03 -5.735430927818e+03 1.990265439916e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409030. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 5.60D+02 1.18D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 2.11D+02 2.40D+00. 108 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 8.98D-01 8.00D-02. 108 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 7.09D-04 1.86D-03. 95 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.67D-07 3.76D-05. 18 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 1.57D-11 5.14D-07. 2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 2.53D-15 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 547 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.547 -0.322 191.633 3.271 -6.981 94.047 507.893 -3.703 423.590 6.097 -29.614 158.757 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2616.500S 2018-03-28T07:51:36.000+02:00 -18.84838 -18.80724 -18.80525 -18.74858 -14.04632 -14.02887 -14.01105 -14.00206 -10.07579 -10.02600 -10.02046 -10.01097 -9.97722 -9.95914 -9.95469 -9.93047 -9.91601 -9.90480 -9.90438 -9.90197 -9.90142 -9.89709 -1.05679 -1.00052 -0.97672 -0.96212 -0.91432 -0.87012 -0.86106 -0.80829 -0.77556 -0.73866 -0.71151 -0.69638 -0.67022 -0.63968 -0.61188 -0.60539 -0.58528 -0.55778 -0.54580 -0.53070 -0.51609 -0.50902 -0.49801 -0.48431 -0.46790 -0.45968 -0.44922 -0.44575 -0.43824 -0.43467 -0.42960 -0.40572 -0.39639 -0.39047 -0.38537 -0.38049 -0.37203 -0.36812 -0.36777 -0.35794 -0.35458 -0.33672 -0.31514 -0.31408 -0.31151 -0.30036 -0.29172 -0.29010 -0.27749 -0.27176 -0.24353 -0.23840 -0.22360 -0.22176 -0.21608 -0.20804 -0.20792 -0.08689 -0.07821 -0.06075 -0.03580 -0.03163 -0.01446 0.00686 0.04287 0.05266 0.07153 0.07967 0.09035 0.09649 0.09943 0.10258 0.11237 0.12059 0.12326 0.13525 0.13676 0.14676 0.15163 0.15675 0.15976 0.16327 0.17312 0.17896 0.18958 0.19868 0.20029 0.21165 0.21388 0.22208 0.22460 0.22769 0.23706 0.24018 0.25085 0.25461 0.26267 0.26664 0.27376 0.28226 0.28586 0.29487 0.30423 0.30557 0.31185 0.32847 0.33333 0.34022 0.34235 0.35089 0.35143 0.35381 0.36207 0.36354 0.36813 0.37021 0.38177 0.38549 0.39327 0.40126 0.40769 0.41290 0.41420 0.42151 0.42516 0.43320 0.43653 0.44116 0.44490 0.44849 0.45944 0.46642 0.48025 0.48678 0.49563 0.49743 0.52309 0.52667 0.55654 0.56666 0.58213 0.58690 0.59423 0.60302 0.60943 0.61566 0.63050 0.63343 0.64562 0.65246 0.66599 0.67387 0.69321 0.69937 0.72311 0.72835 0.73485 0.74148 0.77419 0.78565 0.79806 0.81739 0.82289 0.83130 0.84604 0.85016 0.87341 0.87779 0.89819 0.90328 0.91183 0.91558 0.92054 0.95203 0.96137 0.96480 1.00594 1.01203 1.02482 1.04549 1.06841 1.07595 1.08321 1.09334 1.09927 1.11632 1.12751 1.18493 1.19074 1.19708 1.25005 1.27533 1.28386 1.32190 1.34259 1.38105 1.39166 1.46557 1.49113 1.52252 1.56291 1.62578 1.70245 1.77455 22.29897 22.33298 22.35220 22.43206 22.52746 22.54483 22.55901 22.56183 22.57479 22.59970 22.65787 22.68363 22.68648 22.77997 31.45348 31.46850 31.52233 31.55791 41.41362 41.48023 41.53260 41.55007 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 O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.228760 -0.256791 -0.390082 -0.267707 -0.392141 -0.127548 -0.007130 -0.662447 0.376221 -0.370710 0.094989 0.129317 -0.380589 -0.397582 0.166078 0.030603 -0.370541 -0.451620 -0.228014 -0.217710 -0.240867 0.231577 0.240619 0.234551 0.224840 0.281799 0.276404 0.329464 0.274599 0.305422 0.224699 0.226931 0.227438 0.327504 0.395920 0.391266 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 N N N N C C C C C C C C C C C C C C -0.228760 -0.256791 0.001184 -0.267707 -0.062677 -0.127548 -0.007130 0.060977 0.376221 0.104460 0.094989 0.129317 -0.155750 -0.115783 0.166078 0.030603 -0.094138 0.128402 -0.003315 0.009220 -0.013429 0.231577 0.00000 1.53535225e+00 -2.43597693e+00 6.55103538e-01 3.18546851e+02 -3.21815747e-01 1.91633273e+02 3.27137694e+00 -6.98065891e+00 9.40467468e+01 -7.4996 -0.7709 0.0006 0.0007 0.0008 4.1959 8.9503 19.9450 41.0007 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.0169 19.8469 40.9881 46.7014 56.5847 71.8344 78.5888 89.1121 131.4865 154.0386 176.6623 196.5730 204.2977 230.2668 251.7868 278.7675 311.9648 346.6865 378.7904 401.5338 437.3791 451.3868 461.6196 480.8631 493.5056 530.2971 554.5349 561.4572 570.0019 608.4208 616.3049 621.4899 643.8412 664.3928 690.5538 702.6573 727.7892 738.4003 761.8732 779.0052 788.5448 813.3709 813.8218 849.0100 857.6688 909.2071 914.9955 947.5538 968.0807 980.6737 989.4150 993.0285 1004.0586 1009.8189 1028.7876 1051.9759 1071.1516 1084.8868 1090.8843 1165.7419 1172.2734 1188.0671 1199.0295 1215.1887 1218.0692 1241.4838 1265.6286 1274.0848 1295.5808 1313.4007 1317.8408 1341.6056 1362.5900 1382.0044 1403.6662 1424.4790 1431.7499 1441.1015 1464.7042 1481.0959 1487.4002 1529.4314 1555.5871 1595.6286 1604.1968 1620.3119 1638.8003 1648.1534 2985.4143 3005.9467 3041.1162 3063.8471 3110.5030 3127.4936 3141.1042 3152.2344 3159.0157 3176.9158 3399.7150 3515.4626 3541.9728 3616.2876 4.2022 5.3625 6.5646 6.8962 4.6486 7.5159 7.3538 8.1118 4.5610 5.6686 5.7787 3.9901 3.8978 8.3709 5.5762 3.8625 5.8095 6.5608 4.9134 2.8475 4.7573 3.4947 2.8463 2.7840 2.2884 1.4428 6.7869 4.7290 4.1454 1.2660 5.9446 4.5168 1.4803 7.0535 7.6892 2.3772 9.7619 1.3463 6.7377 4.9032 5.1059 2.2508 1.5672 4.0799 1.2504 1.3177 4.4491 1.4883 6.1495 1.3840 6.1042 1.5014 2.9488 1.5431 2.1625 3.3428 2.4196 1.6116 2.4737 3.5769 1.0521 1.1136 1.1201 2.0035 1.2226 2.6376 4.4711 1.6632 2.0921 1.5816 3.6085 1.6498 1.9972 6.8783 3.2266 4.3992 1.1030 2.2352 1.1289 2.0210 2.3314 5.4552 5.7992 6.1870 6.1855 6.0015 2.3223 2.0063 1.0571 1.0602 1.1046 1.1004 1.0876 1.0869 1.0931 1.0932 1.0985 1.0964 1.0582 1.0643 1.0782 1.0942 0.0000 0.0012 0.0065 0.0089 0.0088 0.0229 0.0268 0.0380 0.0465 0.0792 0.1063 0.0908 0.0959 0.2615 0.2083 0.1769 0.3331 0.4646 0.4154 0.2705 0.5362 0.4195 0.3574 0.3793 0.3284 0.2391 1.2297 0.8783 0.7935 0.2761 1.3303 1.0279 0.3615 1.8345 2.1604 0.6915 3.0465 0.4325 2.3042 1.7531 1.8706 0.8773 0.6115 1.7327 0.5419 0.6418 2.1946 0.7873 3.3956 0.7842 3.5208 0.8723 1.7515 0.9271 1.3485 2.1796 1.6356 1.1176 1.7344 2.8639 0.8518 0.9261 0.9488 1.7431 1.0688 2.3952 4.2196 1.5907 2.0690 1.6075 3.6923 1.7496 2.1847 7.7402 3.7456 5.2593 1.3321 2.7350 1.4270 2.6120 3.0390 7.5183 8.2682 9.2810 9.3787 9.2833 3.6747 3.2111 5.5509 5.6441 6.0191 6.0862 6.1996 6.2639 6.3545 6.3999 6.4588 6.5197 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