Gaussian 09 GINC-KIMIK2026 CBGUSER 000129680 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 222.13929999999988 0 1 AuxInfo=1/0/N:15,16,13,10,9,12,14,8,11,17,6,7,4,5,3,2,1/E:(11,12)/CRV:7.3,9.3,10.3,14.2,16.1,17.1/rA:38O1O1NNN2NNCCCC3CCC3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s9;s1s4s8;s5s10;s4;s2s3;s13;s14;s5s6s7;s8;s9;s9;s10;s10;s12;s12;s3;s4;s13;s13;s15;s15;s15;s16;s16;s16;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24678.inp" -scrdir="/scratch/" chk=000129680.chk nprocshared=4 mem=7GB #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 000129680 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 13 14 15 15 15 16 16 16 11 14 8 14 25 11 13 26 12 17 17 35 36 17 37 38 9 11 18 10 19 20 12 21 22 23 24 15 27 28 16 29 30 31 32 33 34 1.2293 1.2283 1.4401 1.387 1.0165 1.3876 1.4446 1.0152 1.4639 1.2966 1.3771 1.0143 1.0136 1.3751 1.0142 1.0141 1.5338 1.5256 1.098 1.5361 1.0958 1.0981 1.526 1.096 1.0965 1.0968 1.0966 1.5147 1.0943 1.0943 1.5052 1.0951 1.095 1.0978 1.0935 1.0934 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 14 11 11 13 12 17 17 35 17 17 37 3 3 3 9 9 11 8 8 8 10 10 19 9 9 9 12 12 21 1 1 4 5 5 5 10 10 23 4 4 4 15 15 27 2 2 3 13 13 13 29 29 30 14 14 14 32 32 33 5 5 6 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 14 25 25 13 26 26 17 35 36 36 37 38 38 9 11 18 11 18 18 10 19 20 19 20 20 12 21 22 21 22 22 4 8 8 10 23 24 23 24 24 15 27 28 27 28 28 3 16 16 29 30 31 30 31 31 32 33 34 33 34 34 6 7 7 123.3409 117.994 118.6609 122.8849 119.7166 117.3652 116.7456 120.9988 122.2616 116.7395 121.0825 121.5329 117.3845 111.9422 108.8554 107.6729 112.9456 108.1548 107.0182 114.0328 109.6502 108.7171 109.5462 108.4215 106.1651 112.3137 110.0281 109.6046 108.5257 109.0368 107.1895 124.856 122.9274 112.2004 109.9719 110.5535 110.2693 109.091 108.389 108.5162 111.4903 107.5854 107.5682 110.8883 110.9467 108.2046 125.7291 121.8391 112.4231 113.0896 113.1063 107.8181 112.1009 104.9699 104.9751 109.7037 109.4894 110.2291 109.2368 108.6835 109.4785 127.8663 120.3035 111.8302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 25 25 25 8 8 25 25 13 13 26 26 11 11 11 26 26 26 17 17 17 12 12 35 35 36 36 37 37 38 38 3 3 3 11 11 11 18 18 18 3 3 9 9 18 18 8 8 8 19 19 19 20 20 20 9 9 9 21 21 21 22 22 22 4 4 4 27 27 27 28 28 28 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 8 8 8 8 8 8 14 14 14 14 11 11 11 11 13 13 13 13 13 13 12 12 12 17 17 17 17 17 17 17 17 17 17 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 9 11 18 9 11 18 2 16 2 16 1 8 1 8 15 27 28 15 27 28 10 23 24 6 7 5 7 5 7 5 6 5 6 10 19 20 10 19 20 10 19 20 1 4 1 4 1 4 12 21 22 12 21 22 12 21 22 5 23 24 5 23 24 5 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 88.6355 -145.7932 -30.1096 -90.6081 34.9632 150.6468 0.0019 178.9362 179.2407 -1.825 0.0048 -178.565 177.8475 -0.7223 -0.0004 121.786 -121.8479 -177.8908 -56.1044 60.2617 -179.9134 59.5613 -60.44 0.0033 179.9976 179.9603 -0.0344 0.0504 -179.9443 0.0277 -179.9771 179.9355 -0.0693 61.399 -175.3574 -59.6922 -61.8931 61.3505 177.0157 179.8584 -56.898 58.7672 -5.5533 173.0485 119.432 -61.9662 -121.6582 56.9436 -178.4724 -57.4641 60.1651 58.2276 179.2358 -63.1349 -57.217 63.7912 -178.5795 -60.8035 60.6003 178.5826 177.3287 -61.2675 56.7148 60.8836 -177.7126 -59.7303 -64.3971 64.4007 -179.9903 175.7487 -55.4535 60.1555 55.4747 -175.7276 -60.1185 -11.6364 108.2299 -131.2799 169.382 -70.7517 49.7385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 228 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 38 38 38 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= 10440 NPrTT= 52423 LenC2= 9177 LenP2D= 29060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.35D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00228 0.00351 0.00530 0.00536 0.00600 0.00685 0.00858 0.00917 0.01171 0.01573 0.01858 0.01965 0.01999 0.02093 0.02385 0.02612 0.02857 0.03106 0.03320 0.03564 0.04240 0.04424 0.04686 0.04766 0.04925 0.05254 0.05472 0.05627 0.05674 0.05782 0.06301 0.06706 0.06986 0.07618 0.08181 0.08664 0.09103 0.09756 0.10943 0.12164 0.12964 0.13426 0.13778 0.13908 0.15523 0.15725 0.15897 0.15958 0.16009 0.16022 0.16065 0.16125 0.16210 0.16246 0.16478 0.19845 0.21313 0.21994 0.22933 0.23782 0.24650 0.25081 0.25845 0.26081 0.26407 0.27354 0.27803 0.28559 0.29546 0.30507 0.31304 0.32149 0.33629 0.33772 0.33899 0.33921 0.33974 0.34051 0.34063 0.34133 0.34261 0.34288 0.34319 0.34368 0.34410 0.34433 0.34924 0.35162 0.35671 0.37640 0.39741 0.41061 0.43607 0.44829 0.45274 0.45316 0.45380 0.45933 0.48592 0.48652 0.50255 0.52957 0.57087 0.69239 0.82439 0.91126 0.95414 RFO step: Lambda=-1.65854927D-07. 1 2 3 0.00201364 0.00000306 0.00000000 0.00000446 0.00000350 0.00000350 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 A59 A60 A61 A62 A63 A64 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 2.42352 2.40865 2.78826 2.60505 1.94372 2.58411 2.78622 2.00223 2.80580 2.48856 2.63968 1.92145 1.91931 2.64149 1.92363 1.92355 2.92379 2.93734 2.10426 2.93272 2.09254 2.08465 2.92170 2.08930 2.09046 2.10849 2.10459 2.92016 2.09360 2.08693 2.88877 2.08532 2.09182 2.09018 2.08684 2.08529 2.08533 2.15374 1.97841 2.10516 2.10195 2.12738 2.02425 2.08425 2.11370 2.08665 2.06325 2.03771 2.09717 2.05506 1.99304 1.84015 1.88741 2.02139 1.85653 1.85781 2.02430 1.86609 1.86092 1.90374 1.93679 1.86441 1.94056 1.92975 1.93568 1.90283 1.89150 1.86127 2.15601 2.08021 2.04683 1.90874 1.93606 1.94202 1.88927 1.91451 1.87224 1.96293 1.88409 1.88786 1.92873 1.91114 1.88709 2.14667 2.12410 2.01235 1.92235 1.94682 1.93109 1.88135 1.88944 1.89105 1.90482 1.90157 1.97904 1.87152 1.89868 1.90523 2.19140 2.09789 1.99377 1.07758 -2.96694 -0.98518 -2.38409 -0.14543 1.83634 -0.10121 3.05305 -2.90050 0.25376 0.02180 -3.10190 -2.85034 0.30914 1.72243 -2.42842 -0.39040 -1.67332 0.45901 2.49704 -3.08976 1.11085 -0.97201 -0.10978 3.01406 2.80680 -0.31797 -0.11972 3.03870 -0.05114 3.07461 2.63007 -0.52736 1.18471 -2.97111 -0.98167 -0.95822 1.16915 -3.12460 -3.01818 -0.89082 1.09862 0.51390 -2.64477 2.73550 -0.42317 -1.48843 1.63609 2.35968 -1.80724 0.25374 0.25242 2.36868 -1.85353 -1.79692 0.31934 2.38032 -1.02178 1.08947 3.12708 3.12945 -1.04248 0.99513 1.11000 -3.06194 -1.02433 -1.07387 1.01449 3.12096 3.10245 -1.09237 1.01409 1.02557 3.11393 -1.06279 -1.08611 0.95221 3.07766 2.04300 -2.20187 -0.07642 0.00001 0.00005 -0.00001 -0.00003 0.00001 0.00000 0.00003 0.00000 0.00000 0.00005 0.00001 0.00000 -0.00001 -0.00006 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00003 0.00001 0.00010 -0.00005 -0.00004 0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00004 0.00001 -0.00001 -0.00005 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00004 0.00003 -0.00007 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00003 0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00002 0.00003 0.00001 0.00000 -0.00003 0.00007 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0.00041 0.00034 0.00036 0.00035 -0.00076 -0.00070 -0.00146 -0.00152 -0.00053 -0.00059 -0.00071 -0.00066 -0.00240 -0.00235 -0.00080 -0.00083 -0.00060 -0.00079 -0.00082 -0.00059 -0.00074 -0.00077 -0.00054 0.00057 0.00071 0.00058 0.00073 0.00066 0.00080 0.00044 0.00044 0.00038 0.00041 0.00041 0.00034 0.00037 0.00037 0.00031 -0.00025 -0.00029 -0.00020 -0.00017 -0.00022 -0.00013 -0.00023 -0.00027 -0.00018 0.00008 0.00019 0.00016 -0.00005 0.00007 0.00003 0.00000 0.00012 0.00008 0.00074 0.00074 0.00077 0.00082 0.00082 0.00084 0.00001 0.00001 -0.00001 -0.00005 -0.00001 -0.00005 0.00000 0.00005 0.00002 0.00007 -0.00005 0.00000 -0.00001 -0.00005 -0.00002 0.00001 -0.00003 0.00006 0.00000 0.00005 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00006 0.00001 0.00002 -0.00001 -0.00008 0.00006 -0.00001 0.00019 -0.00008 0.00007 0.00001 0.00000 -0.00003 -0.00011 0.00007 -0.00005 0.00001 -0.00004 -0.00001 0.00003 0.00002 0.00006 0.00000 -0.00009 0.00003 -0.00002 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-0.00035 -0.00067 -0.00116 0.00013 0.00019 -0.00020 -0.00015 0.00219 0.00233 0.00215 0.00251 0.00264 0.00246 0.00051 0.00054 0.00060 -0.00093 -0.00079 -0.00183 -0.00195 -0.00105 -0.00117 -0.00106 -0.00094 -0.00278 -0.00266 -0.00053 -0.00061 -0.00035 -0.00054 -0.00062 -0.00036 -0.00043 -0.00051 -0.00025 0.00043 0.00038 0.00046 0.00041 0.00050 0.00045 0.00032 0.00036 0.00033 0.00040 0.00044 0.00041 0.00025 0.00029 0.00026 -0.00028 -0.00024 -0.00024 -0.00023 -0.00020 -0.00019 -0.00029 -0.00026 -0.00025 0.00002 0.00001 0.00010 -0.00019 -0.00019 -0.00011 0.00001 0.00000 0.00009 0.00547 0.00550 0.00531 0.00595 0.00598 0.00579 2.42353 2.40863 2.78832 2.60502 1.94370 2.58412 2.78616 2.00219 2.80590 2.48864 2.63965 1.92146 1.91931 2.64146 1.92363 1.92357 2.92368 2.93736 2.10427 2.93279 2.09253 2.08463 2.92162 2.08929 2.09046 2.10849 2.10456 2.92015 2.09363 2.08693 2.88886 2.08533 2.09181 2.09017 2.08677 2.08535 2.08532 2.15402 1.97836 2.10516 2.10205 2.12736 2.02425 2.08410 2.11362 2.08660 2.06325 2.03745 2.09686 2.05489 1.99308 1.84016 1.88740 2.02136 1.85665 1.85767 2.02413 1.86611 1.86104 1.90375 1.93667 1.86458 1.94055 1.92967 1.93567 1.90290 1.89151 1.86129 2.15600 2.08018 2.04687 1.90874 1.93611 1.94193 1.88922 1.91462 1.87222 1.96304 1.88420 1.88777 1.92872 1.91117 1.88692 2.14679 2.12404 2.01228 1.92232 1.94696 1.93106 1.88129 1.88940 1.89106 1.90476 1.90161 1.97898 1.87156 1.89887 1.90508 2.19139 2.09795 1.99372 1.07633 -2.96820 -0.98661 -2.38458 -0.14593 1.83567 -0.10107 3.05270 -2.90117 0.25260 0.02194 -3.10172 -2.85054 0.30899 1.72463 -2.42610 -0.38825 -1.67081 0.46165 2.49950 -3.08926 1.11139 -0.97141 -0.11071 3.01327 2.80497 -0.31993 -0.12076 3.03752 -0.05220 3.07368 2.62728 -0.53003 1.18418 -2.97171 -0.98202 -0.95876 1.16853 -3.12497 -3.01862 -0.89133 1.09836 0.51432 -2.64440 2.73596 -0.42276 -1.48793 1.63653 2.36000 -1.80688 0.25406 0.25282 2.36912 -1.85312 -1.79667 0.31963 2.38058 -1.02206 1.08922 3.12684 3.12922 -1.04268 0.99494 1.10970 -3.06220 -1.02458 -1.07385 1.01450 3.12106 3.10227 -1.09257 1.01399 1.02558 3.11393 -1.06270 -1.08065 0.95771 3.08297 2.04894 -2.19589 -0.07063 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000019 0.007787 0.002013 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.563647e-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 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 13 14 15 15 15 16 16 16 11 14 8 14 25 11 13 26 12 17 17 35 36 17 37 38 9 11 18 10 19 20 12 21 22 23 24 15 27 28 16 29 30 31 32 33 34 1.2825 1.2746 1.4755 1.3785 1.0286 1.3674 1.4744 1.0595 1.4848 1.3169 1.3969 1.0168 1.0157 1.3978 1.0179 1.0179 1.5472 1.5544 1.1135 1.5519 1.1073 1.1031 1.5461 1.1056 1.1062 1.1158 1.1137 1.5453 1.1079 1.1044 1.5287 1.1035 1.1069 1.1061 1.1043 1.1035 1.1035 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 14 11 11 13 12 17 17 35 17 17 37 3 3 3 9 9 11 8 8 8 10 10 19 9 9 9 12 12 21 1 1 4 5 5 5 10 10 23 4 4 4 15 15 27 2 2 3 13 13 13 29 29 30 14 14 14 32 32 33 5 5 6 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 14 25 25 13 26 26 17 35 36 36 37 38 38 9 11 18 11 18 18 10 19 20 19 20 20 12 21 22 21 22 22 4 8 8 10 23 24 23 24 24 15 27 28 27 28 28 3 16 16 29 30 31 30 31 31 32 33 34 33 34 34 6 7 7 123.4005 113.3543 120.617 120.4329 121.8901 115.9809 119.419 121.1064 119.5562 118.2157 116.7522 120.1588 117.7461 114.1928 105.4329 108.1407 115.8169 106.3713 106.445 115.9839 106.9191 106.623 109.076 110.97 106.8228 111.186 110.5664 110.9064 109.0239 108.375 106.6429 123.53 119.1873 117.2749 109.3629 110.9282 111.2693 108.2472 109.6931 107.2717 112.4678 107.9502 108.1662 110.508 109.5002 108.1223 122.9949 121.7017 115.2993 110.1427 111.5446 110.6432 107.7937 108.2568 108.3493 109.1382 108.952 113.3904 107.2302 108.7866 109.1614 125.5578 120.2004 114.2349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 14 14 14 25 25 25 8 8 25 25 13 13 26 26 11 11 11 26 26 26 17 17 17 12 12 35 35 36 36 37 37 38 38 3 3 3 11 11 11 18 18 18 3 3 9 9 18 18 8 8 8 19 19 19 20 20 20 9 9 9 21 21 21 22 22 22 4 4 4 27 27 27 28 28 28 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 8 8 8 8 8 8 14 14 14 14 11 11 11 11 13 13 13 13 13 13 12 12 12 17 17 17 17 17 17 17 17 17 17 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 9 11 18 9 11 18 2 16 2 16 1 8 1 8 15 27 28 15 27 28 10 23 24 6 7 5 7 5 7 5 6 5 6 10 19 20 10 19 20 10 19 20 1 4 1 4 1 4 12 21 22 12 21 22 12 21 22 5 23 24 5 23 24 5 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 61.7407 -169.9933 -56.4468 -136.5982 -8.3323 105.2142 -5.7988 174.9269 -166.1865 14.5391 1.2493 -177.726 -163.3123 17.7124 98.6881 -139.1383 -22.368 -95.8742 26.2994 143.0697 -177.0305 63.6469 -55.692 -6.29 172.6929 160.8176 -18.2184 -6.8594 174.1046 -2.9302 176.1624 150.6918 -30.2156 67.8789 -170.2319 -56.2458 -54.9018 66.9874 -179.0265 -172.9292 -51.04 62.9461 29.444 -151.5344 156.7326 -24.2458 -85.2808 93.7408 135.1997 -103.5474 14.538 14.4625 135.7154 -106.1992 -102.9561 18.2968 136.3822 -58.5438 62.4218 179.1686 179.3044 -59.7299 57.0168 63.598 -175.4363 -58.6895 -61.5281 58.126 178.8177 177.7575 -62.5884 58.1033 58.7609 178.4149 -60.8933 -62.2296 54.5576 176.3367 117.055 -126.1578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.13929999999988 AuxInfo=1/0/N:15,16,13,10,9,12,14,8,11,17,6,7,4,5,3,2,1/E:(11,12)/CRV:7.3,9.3,10.3,14.2,16.1,17.1/rA:38O1O1NNN2NNCCCC3CCC3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s9;s1s4s8;s5s10;s4;s2s3;s13;s14;s5s6s7;s8;s9;s9;s10;s10;s12;s12;s3;s4;s13;s13;s15;s15;s15;s16;s16;s16;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.777206 0.000000 2.682201 2.328595 0.000000 2.320818 5.128174 3.648331 0.000000 5.603838 6.350048 5.267755 4.659156 0.000000 7.832293 7.954941 7.157617 7.058996 2.402035 0.000000 7.650142 8.324778 7.484802 6.281828 2.317623 2.279362 0.000000 2.424352 2.903097 1.440056 2.419228 4.395734 6.529765 6.470759 0.000000 3.505146 3.556124 2.465174 2.991846 2.968639 5.023087 5.069786 1.533819 0.000000 3.685887 4.597854 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13242 0.85924 0.96752 0.84526 1.04623 1.31949 1.05287 0.33035 0.41996 0.27401 1.13244 0.85927 0.96981 0.83744 1.12369 1.21104 1.07542 0.40256 0.40529 0.23146 1.15912 0.83118 0.82311 0.69544 1.11732 1.01873 0.99582 0.37941 0.17580 0.16922 1.15911 0.83120 0.82265 0.69443 1.12217 0.96824 1.04027 0.37816 0.07408 0.25758 1.15961 0.83054 0.86864 0.70417 0.93612 1.03829 0.99559 0.03154 0.28463 0.25517 1.15902 0.83146 0.81718 0.70987 0.97542 1.05586 1.14166 0.19545 0.32722 0.45304 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0.17848 0.50024 0.19080 0.52161 0.26433 0.52128 0.25993 0.51173 0.24328 0.51170 0.24353 0.51718 0.27985 0.50889 0.23608 0.50953 0.24491 0.51233 0.26792 0.49808 0.20366 0.49379 0.16176 0.48994 0.18578 0.49962 0.21118 -6.6975 1.0491 0.7915 6.8252 -75.5031 -100.5564 -104.4566 7.7570 5.6225 -19.2557 18.0022 -7.0510 -10.9512 7.7570 5.6225 -19.2557 -256.4668 24.1986 -6.0542 -28.7541 -36.5173 -5.1698 -15.8525 13.6607 13.7399 -10.4746 -3288.5159 -2579.9931 -485.0892 124.1121 142.4204 40.9891 -80.2325 -8.6603 -18.8019 -1196.9597 -935.1826 -539.3056 -176.3022 34.9007 14.1748 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.13929999999988 AuxInfo=1/0/N:15,16,13,10,9,12,14,8,11,17,6,7,4,5,3,2,1/E:(11,12)/CRV:7.3,9.3,10.3,14.2,16.1,17.1/rA:38O1O1NNN2NNCCCC3CCC3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s9;s1s4s8;s5s10;s4;s2s3;s13;s14;s5s6s7;s8;s9;s9;s10;s10;s12;s12;s3;s4;s13;s13;s15;s15;s15;s16;s16;s16;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.863514 0.000000 2.668402 2.332096 0.000000 2.334967 5.372823 3.628111 0.000000 4.950039 6.037258 5.061210 2.832268 0.000000 7.337882 8.003498 7.350471 5.149519 2.413474 0.000000 6.292558 8.165644 7.082392 3.969719 2.353718 2.346926 0.000000 2.450526 2.891795 1.475484 2.496812 3.898679 6.229973 5.784074 0.000000 3.768499 3.095948 2.538105 2.912060 2.948995 5.050221 5.094462 1.547205 0.000000 4.221982 4.068545 3.219103 3.184812 2.473287 4.384971 4.814417 2.627986 1.551930 0.000000 1.282474 4.370223 2.411171 1.367450 3.773508 6.182207 5.266701 1.554371 2.627659 3.176924 0.000000 5.271200 5.377941 4.687903 3.605919 1.484766 2.865896 3.713548 3.825424 2.556010 1.546095 4.121145 0.000000 2.830031 6.762533 4.835432 1.474406 3.625941 5.628459 4.004876 3.876115 4.370723 4.426164 2.467041 4.628148 0.000000 3.980556 1.274605 1.378535 4.909142 5.989901 8.132713 8.119744 2.513326 3.163232 3.915600 3.738655 5.392161 6.181187 0.000000 3.655594 7.545128 5.788845 2.510615 4.514315 6.297859 4.290346 4.703279 5.277056 5.635358 3.397404 5.721346 1.545281 7.074225 0.000000 4.708485 2.451381 2.457298 6.067022 7.292556 9.428584 9.444917 3.861019 4.593245 5.082560 4.808939 6.612372 7.192615 1.528671 8.146392 0.000000 6.071950 7.270743 6.369475 3.817811 1.316890 1.396860 1.397814 5.161886 4.196206 3.711766 4.935078 2.420653 4.270233 7.288439 4.919982 8.605317 0.000000 2.902162 2.877950 2.107151 3.003072 4.476449 6.731730 6.139968 1.113526 2.145925 3.535886 2.153134 4.561632 4.317418 2.785648 4.802851 4.174891 5.641977 0.000000 4.152319 3.893756 3.444614 2.770073 2.464525 4.474173 4.339787 2.148766 1.107323 2.181268 2.899178 2.522966 4.172129 4.105701 4.844193 5.586757 3.558061 2.367972 0.000000 4.556709 2.370278 2.726926 3.978889 3.818554 5.655546 5.967289 2.141802 1.103148 2.202455 3.533126 3.175305 5.447977 2.832942 6.285382 4.282320 4.983743 2.443208 1.774869 0.000000 4.928764 3.879146 3.421296 4.225567 3.425897 4.995309 5.768820 3.245803 2.199175 1.105608 4.020018 2.174204 5.452505 3.787291 6.704890 4.782045 4.561862 4.141837 3.002989 2.358094 0.000000 3.582901 4.513795 3.086904 2.764762 2.730328 4.781079 4.890261 2.666078 2.203963 1.106222 2.727859 2.166205 3.809139 4.043423 5.184159 5.030892 3.961206 3.723146 2.845351 3.025350 1.773886 0.000000 6.066863 5.364296 5.154308 4.418623 2.152432 2.868680 4.128597 4.279735 2.798311 2.171554 4.860153 1.115765 5.534206 5.632695 6.480574 6.914256 2.782495 4.845501 2.625734 3.076528 2.487489 3.078829 0.000000 5.873970 6.153974 5.366279 4.293212 2.155120 2.845693 4.030151 4.687410 3.519841 2.188887 4.839882 1.113700 5.104984 6.069230 6.316339 7.139207 2.734997 5.530493 3.618546 4.095572 2.491024 2.492166 1.795310 0.000000 2.127496 3.241290 1.028570 3.674072 5.497911 7.842052 7.392396 2.106714 3.340179 3.792528 2.369045 5.239197 4.637633 2.098238 5.628033 2.618514 6.788735 2.740157 4.184973 3.699359 4.044174 3.362607 5.857233 5.810530 0.000000 3.277353 5.386548 3.962893 1.059533 1.796616 4.137010 3.186300 2.705005 2.511609 2.624787 2.126821 2.695312 2.159901 5.114668 3.101789 6.385583 2.832365 3.238879 2.154192 3.590171 3.727493 2.470645 3.463209 3.455292 4.226038 0.000000 3.743843 7.376695 5.503241 2.099554 3.276915 4.970662 3.356706 4.539859 4.721443 4.456570 3.266984 4.353246 1.107886 6.830976 2.194279 7.848924 3.689960 5.100817 4.481123 5.823774 5.470693 3.824156 5.312633 4.640331 5.353036 2.327338 0.000000 2.406360 6.885441 4.744810 2.099708 4.466680 6.521220 5.022587 4.089614 4.833962 4.819729 2.551465 5.260981 1.104356 6.121701 2.178718 6.931486 5.205974 4.609790 4.855787 5.878653 5.740687 4.017846 6.234076 5.641565 4.318313 2.969430 1.791129 0.000000 3.312272 7.222501 5.509772 2.788854 5.159877 7.109859 5.196982 4.509331 5.341640 5.941618 3.264232 6.249767 2.186330 6.738203 1.103505 7.761437 5.717146 4.420582 4.970816 6.261752 6.970458 5.521394 6.953293 6.945392 5.310001 3.554956 3.106513 2.510077 0.000000 4.380963 7.671723 6.166972 2.785924 4.176758 5.729383 3.616408 4.904764 5.226012 5.656320 3.842616 5.514865 2.206698 7.376095 1.106941 8.584455 4.387557 4.898186 4.581348 6.191731 6.757018 5.397517 6.139294 6.178505 6.179626 3.035462 2.574550 3.109819 1.785947 0.000000 4.405724 8.583994 6.727122 3.462814 5.303124 6.878494 4.746945 5.727782 6.310835 6.537052 4.335748 6.548560 2.194639 8.044686 1.106074 9.035532 5.551250 5.870371 5.899701 7.342613 7.596283 5.992270 7.359588 7.026186 6.462658 4.035806 2.532009 2.532703 1.790494 1.794324 0.000000 5.533066 2.786825 3.158180 6.688673 7.562793 9.544301 9.815543 4.505498 4.933826 5.193217 5.523179 6.687683 7.849711 2.159451 8.911664 1.104308 8.856379 4.933510 5.985586 4.508391 4.663936 5.213708 6.920343 7.100695 3.406391 6.883722 8.396111 7.615447 8.619991 9.314634 9.802515 0.000000 5.324841 2.736815 3.210745 6.791164 8.127469 10.279101 10.228455 4.505217 5.316601 6.001455 5.491875 7.506036 7.914509 2.156441 8.728097 1.103489 9.432261 4.570571 6.224594 4.904299 5.735067 6.015618 7.733623 8.106486 3.375220 7.149795 8.654127 7.657329 8.228246 9.150669 9.629470 1.777388 0.000000 4.285265 3.368297 2.567949 5.932451 7.429798 9.640451 9.502711 4.037153 4.963121 5.299982 4.642917 6.844620 6.886500 2.212228 7.883729 1.103509 8.744107 4.470723 5.958165 4.880694 5.092105 5.013099 7.306578 7.292364 2.280264 6.387606 7.551827 6.467730 7.497002 8.450069 8.683352 1.795028 1.798554 0.000000 8.130719 9.016988 8.308759 5.898001 3.300396 1.016789 2.550331 7.174388 6.044546 5.354984 7.016375 3.840827 6.185703 9.127989 6.756576 10.412248 2.110125 7.664993 5.440376 6.669063 5.956254 5.670545 3.863624 3.682084 8.756820 4.931154 5.419364 7.084964 7.645601 6.146046 7.211141 10.528110 11.273220 10.590619 0.000000 7.550302 7.657353 7.211936 5.503157 2.672812 1.015654 3.279406 6.206336 4.877489 4.102808 6.370949 2.566525 6.167883 7.858035 6.965091 9.118427 2.093423 6.752112 4.433865 5.330961 4.513217 4.644239 2.315116 2.436232 7.776469 4.468148 5.576901 6.996363 7.707151 6.453959 7.620610 9.128362 9.978460 9.400947 1.744112 0.000000 5.581684 7.942818 6.677665 3.301631 2.529392 3.265143 1.017942 5.363853 4.938808 4.820811 4.648356 4.001547 3.144483 7.802003 3.285559 9.102212 2.066657 5.671382 4.200616 5.894821 5.862216 4.754172 4.555246 4.429169 6.896437 2.718546 2.591670 4.193969 4.213261 2.623833 3.743199 9.571406 9.851803 9.089915 3.551804 4.125024 0.000000 7.221223 8.949218 7.994208 4.895512 3.229590 2.573480 1.017899 6.653363 5.912351 5.700928 6.189535 4.506510 4.881285 8.987950 4.946077 10.352132 2.102299 6.916535 5.069190 6.711747 6.619140 5.860065 4.745934 4.800938 8.342373 4.122490 4.250014 5.918654 5.839880 4.137039 5.317702 10.720308 11.105777 10.451462 2.462601 3.559863 1.742729 0.000000 0.6258088 0.2551691 0.1928256 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= 209 209 209 209 209 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 10440 NPrTT= 52423 LenC2= 9337 LenP2D= 29827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.40D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 206 206 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -816.333552299871 -816.490181433683 -0.156629133813 -816.641890783235 -0.151709349552 -815.760943527615 0.880947255620 -816.746218098502 -0.985274570887 -816.819311139892 -0.073093041391 -816.830117040448 -0.010805900556 -816.830278479009 -0.000161438561 -816.830295594403 -0.000017115394 -816.830304315299 -0.000008720895 -816.830240705238 0.000063610060 -816.830240836098 -0.000000130860 -816.830240924996 -0.000000088898 -816.830241035589 -0.000000110594 -816.830241046247 -0.000000010658 -816.830241046470 -0.000000000222 -816.830241046503 -0.000000000034 -816.830241046498 0.000000000005 -816.830241046 18 8.140393512572e+02 -4.415105620492e+03 1.530827538359e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 939524096 MDV= 684473764 LenX= 684473764 LenY= 684428379 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.63499974e+00 4.12735105e-01 3.11409579e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027867774 -0.011052065 0.043763117 -0.010478563 -0.008789162 -0.056138753 0.004308484 -0.013246497 -0.001077301 0.007340145 -0.016329590 0.006081937 0.013685463 0.005593789 -0.001758660 -0.011439592 -0.021385354 0.013091121 -0.016926447 0.017315105 -0.015999195 -0.000491151 -0.004104727 -0.005378892 -0.007536268 -0.002367269 0.002190111 0.002859565 0.002500588 -0.004241101 -0.030463857 -0.006101267 -0.045251416 0.002768205 0.009023807 -0.003559203 -0.002198997 0.002562756 -0.001241585 0.003990604 0.015327955 0.045975011 0.004753516 0.033794244 0.008367515 0.002697267 -0.006670779 0.005021271 -0.000452226 0.007181116 -0.005355150 0.002112272 -0.003369229 -0.006827125 -0.006617876 0.003639538 -0.002052456 0.001739950 -0.005550538 -0.003821191 0.005030592 -0.005354242 0.004176578 -0.000966539 0.006537055 0.003018917 0.000651078 -0.013267796 -0.001893251 -0.002858634 -0.003118031 0.012313899 0.003212531 0.005816586 0.003240379 -0.002767283 -0.005109477 -0.001810353 0.003794740 0.008696201 -0.005845951 -0.007043378 0.008424306 0.001919542 0.003155910 -0.003956283 0.000046417 -0.000665399 -0.004234794 0.002931587 -0.002073604 0.011374051 -0.002434420 0.001615403 -0.003194695 -0.001907411 0.006762990 0.001796901 0.003969682 -0.000840284 -0.001073667 0.008453106 -0.001810927 -0.001454162 0.000571992 0.003174722 0.000995880 -0.000128846 0.005288102 -0.001303348 0.002139329 -0.001178290 0.000453097 -0.000549251 0.056138753 0.012191625 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -816.875384497670 -816.875497374252 -0.000112876582 -816.875497086557 0.000000287695 -816.875613579965 -0.000116493408 -816.875611402748 0.000002177217 -816.875614332672 -0.000002929924 -816.875614322424 0.000000010248 -816.875614340265 -0.000000017842 -816.875614341405 -0.000000001140 -816.875614341698 -0.000000000293 -816.875614341673 0.000000000025 -816.875614341680 -0.000000000007 -816.875614342 12 8.129403156321e+02 -4.469700365829e+03 1.558671184936e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 939524096 MDV= 684473764 LenX= 684473764 LenY= 684428379 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.717188 -18.707090 -14.033117 -14.025218 -14.002267 -13.996546 -13.979921 -10.019591 -9.982039 -9.979347 -9.934152 -9.928786 -9.921683 -9.888143 -9.885252 -9.884196 -9.879856 -0.929425 -0.917547 -0.912318 -0.822499 -0.820492 -0.816587 -0.804225 -0.713424 -0.680480 -0.666193 -0.636107 -0.597143 -0.571071 -0.558819 -0.535969 -0.515960 -0.507554 -0.496703 -0.486133 -0.466426 -0.450450 -0.432023 -0.420663 -0.413850 -0.406398 -0.390254 -0.381703 -0.371906 -0.370613 -0.360668 -0.359435 -0.350106 -0.334572 -0.330248 -0.322720 -0.315289 -0.312039 -0.304919 -0.298059 -0.290899 -0.287102 -0.274192 -0.242832 -0.226318 -0.202522 -0.200796 -0.196148 -0.187600 -0.177435 -0.012195 -0.004181 0.000351 0.021326 0.050809 0.071120 0.088993 0.093049 0.099326 0.108977 0.109750 0.120939 0.125772 0.126315 0.138119 0.147651 0.148147 0.153227 0.164275 0.166738 0.170819 0.171136 0.173070 0.178249 0.185221 0.191504 0.192655 0.201810 0.208246 0.209919 0.211635 0.230502 0.235275 0.238680 0.253998 0.263593 0.265783 0.268861 0.272631 0.277953 0.285441 0.299511 0.302974 0.311117 0.312371 0.319734 0.343814 0.350830 0.360811 0.364800 0.371281 0.377034 0.384633 0.395998 0.401861 0.403504 0.412895 0.423961 0.426890 0.430728 0.446480 0.456945 0.466484 0.478560 0.482207 0.503172 0.504874 0.509573 0.517329 0.532584 0.536491 0.556994 0.568929 0.590810 0.610538 0.627973 0.643409 0.656877 0.666996 0.678658 0.705277 0.738997 0.762536 0.770445 0.796209 0.810415 0.831862 0.843149 0.857571 0.872466 0.884990 0.890615 0.901560 0.904552 0.927289 0.932096 0.943899 0.967783 0.985399 0.987397 0.995882 1.013431 1.045302 1.068467 1.074429 1.077356 1.080867 1.089313 1.093029 1.109980 1.115395 1.124816 1.132951 1.165867 1.203469 1.219351 1.224660 1.253085 1.289541 1.310559 1.356063 1.379513 1.421218 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211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13250 0.85924 0.96680 0.86669 1.09522 1.23223 1.05427 0.30865 0.42513 0.37645 1.13251 0.85924 0.96926 0.86370 1.15699 1.18252 1.04197 0.40079 0.39008 0.29924 1.15921 0.83110 0.82870 0.71596 1.04604 0.99611 1.06050 0.31802 0.13738 0.30656 1.15920 0.83104 0.82576 0.74030 1.01231 0.97479 1.11410 0.15691 0.14080 0.42318 1.15958 0.83062 0.85666 0.73007 1.02800 0.95498 0.98867 0.22168 0.13017 0.31400 1.15905 0.83144 0.81857 0.71942 0.95428 0.98584 1.21752 0.17638 0.22251 0.56949 1.15909 0.83135 0.82000 0.73918 1.02046 0.97030 1.15674 0.25940 0.22391 0.46849 1.17436 0.81405 0.73217 0.59480 0.85694 0.84111 0.89694 0.05812 0.04569 0.10896 1.17425 0.81419 0.71988 0.65379 0.85845 0.93553 0.87972 0.05506 0.22510 0.13211 1.17429 0.81418 0.72242 0.64473 0.84507 0.92767 0.88618 0.05485 0.21173 0.13885 1.17454 0.81404 0.78421 0.30961 0.83637 0.88419 0.75732 0.05111 0.11807 0.15829 1.17435 0.81426 0.73095 0.64904 0.90754 0.80375 0.91230 0.15989 0.08963 0.20822 1.17430 0.81432 0.73141 0.62687 0.96110 0.77359 0.90110 0.19500 0.04503 0.13744 1.17458 0.81425 0.79488 0.23458 0.81986 0.83012 0.82192 0.10506 0.08016 0.07756 1.17427 0.81437 0.72818 0.67242 0.92450 0.89032 0.88483 0.24628 0.16346 0.16236 1.17420 0.81432 0.72670 0.71208 0.89835 0.92850 0.90691 0.19401 0.22484 0.19831 1.17447 0.81459 0.78602 0.16902 0.87340 0.83894 0.80741 0.08757 0.00835 0.15569 0.50865 0.22806 0.51210 0.27076 0.50787 0.20643 0.51439 0.27095 0.51334 0.26646 0.51342 0.28357 0.51295 0.26556 0.47988 0.18079 0.45115 0.12777 0.51542 0.28556 0.50872 0.23186 0.50909 0.24272 0.51186 0.29515 0.50953 0.27886 0.50494 0.25114 0.50484 0.24853 0.51060 0.27203 0.49231 0.19188 0.49221 0.16080 0.49079 0.17453 0.49425 0.20227 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 O O N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.317185 -0.296295 -0.399565 -0.378392 -0.214422 -0.654502 -0.648908 -0.123129 -0.448097 -0.419983 0.112241 -0.449929 -0.360172 0.247020 -0.661007 -0.778216 0.284545 0.263292 0.217137 0.285694 0.214652 0.220193 0.203012 0.221493 0.339324 0.421077 0.199020 0.259428 0.248183 0.192993 0.211607 0.243921 0.246634 0.217371 0.315804 0.346990 0.334689 0.303482 0.00000 -3.41761167e+00 1.00760066e+00 2.54884548e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.6867 2.5611 0.6479 9.0795 -77.2208 -107.2819 -105.5921 -4.0991 7.3323 -13.0796 19.4774 -10.5836 -8.8938 -4.0991 7.3323 -13.0796 -190.3641 65.7486 -24.1929 -61.9888 -0.1410 -12.7097 -7.3327 5.5203 9.9882 -10.5736 -3049.8609 -2867.1519 -375.4437 423.7489 -44.3177 688.9656 -36.7718 -155.4017 67.0893 -1104.0354 -761.0025 -540.9974 -129.2226 57.9444 208.4257 0 -816.8756143 4.268E-9 2.461E-5 14.481007,-7.8686615,-6.6123455,-3.0476065,5.4513513,-9.7243864 C01 [X(C10H21N5O2)] -3.4176117 1.0076007 0.2548845 @ 0.000011562 -0.000000632 0.000010947 -0.000028120 -0.000034406 -0.000030415 0.000061589 -0.000019379 -0.000080302 0.000063240 -0.000009152 0.000010745 0.000055359 -0.000030390 -0.000007124 -0.000007691 0.000007096 -0.000012724 -0.000002328 -0.000016326 0.000002518 0.000028559 -0.000027921 0.000005869 -0.000031780 0.000007917 0.000023545 0.000013182 -0.000016351 -0.000006793 -0.000033009 -0.000014219 0.000036116 -0.000002369 0.000046917 -0.000001933 -0.000040709 -0.000000056 -0.000042833 -0.000031023 0.000051127 0.000071763 -0.000030895 0.000020396 0.000047115 -0.000014063 -0.000029934 0.000033471 -0.000056987 0.000088501 0.000006675 -0.000005043 0.000009873 0.000000114 -0.000005333 -0.000005630 -0.000008417 0.000005846 -0.000003647 -0.000009111 0.000001550 -0.000003261 -0.000008171 -0.000004566 0.000010998 0.000001770 0.000000896 -0.000019742 -0.000006305 -0.000006906 -0.000008662 -0.000003069 -0.000017765 0.000014558 0.000016032 -0.000000080 0.000001143 -0.000013518 0.000002413 -0.000000251 0.000024439 0.000007574 0.000008146 -0.000009568 0.000005528 0.000001671 -0.000009093 0.000007599 -0.000004261 -0.000008749 -0.000001493 0.000005140 0.000004265 0.000008850 0.000000093 -0.000031065 0.000027137 0.000018993 0.000000686 -0.000002714 0.000003330 0.000003014 -0.000000248 -0.000014314 0.000020854 0.000003882 0.000001697 -0.000027427 -0.000010563 -0.000020061 0.000008850 0.000028919 -0.000019001 -0.000012170 222.13929999999988 AuxInfo=1/0/N:15,16,13,10,9,12,14,8,11,17,6,7,4,5,3,2,1/E:(11,12)/CRV:7.3,9.3,10.3,14.2,16.1,17.1/rA:38O1O1NNN2NNCCCC3CCC3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s9;s1s4s8;s5s10;s4;s2s3;s13;s14;s5s6s7;s8;s9;s9;s10;s10;s12;s12;s3;s4;s13;s13;s15;s15;s15;s16;s16;s16;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000129680 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C10H21N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.13929999999988 0 1 AuxInfo=1/0/N:15,16,13,10,9,12,14,8,11,17,6,7,4,5,3,2,1/E:(11,12)/CRV:7.3,9.3,10.3,14.2,16.1,17.1/rA:38O1O1NNN2NNCCCC3CCC3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s9;s1s4s8;s5s10;s4;s2s3;s13;s14;s5s6s7;s8;s9;s9;s10;s10;s12;s12;s3;s4;s13;s13;s15;s15;s15;s16;s16;s16;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26238.inp" -scrdir="/scratch/" chk=000129680-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 000129680 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000190 0.000053 0.134757 0.028002 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.057942e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1281.2132741506 212 492 212 66 66 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 38 38 38 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 0 222.13929999999988 AuxInfo=1/0/N:15,16,13,10,9,12,14,8,11,17,6,7,4,5,3,2,1/E:(11,12)/CRV:7.3,9.3,10.3,14.2,16.1,17.1/rA:38O1O1NNN2NNCCCC3CCC3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s9;s1s4s8;s5s10;s4;s2s3;s13;s14;s5s6s7;s8;s9;s9;s10;s10;s12;s12;s3;s4;s13;s13;s15;s15;s15;s16;s16;s16;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.863514 0.000000 2.668403 2.332096 0.000000 2.334967 5.372824 3.628112 0.000000 4.950040 6.037259 5.061211 2.832269 0.000000 7.337882 8.003498 7.350472 5.149519 2.413474 0.000000 6.292558 8.165644 7.082392 3.969719 2.353718 2.346926 0.000000 2.450526 2.891795 1.475485 2.496812 3.898679 6.229973 5.784073 0.000000 3.768498 3.095948 2.538105 2.912061 2.948996 5.050222 5.094462 1.547205 0.000000 4.221981 4.068545 3.219104 3.184813 2.473288 4.384971 4.814417 2.627986 1.551929 0.000000 1.282474 4.370223 2.411171 1.367450 3.773508 6.182207 5.266701 1.554371 2.627658 3.176924 0.000000 5.271200 5.377941 4.687903 3.605919 1.484766 2.865895 3.713548 3.825424 2.556010 1.546095 4.121145 0.000000 2.830030 6.762533 4.835432 1.474405 3.625941 5.628459 4.004876 3.876114 4.370723 4.426163 2.467041 4.628148 0.000000 3.980556 1.274605 1.378535 4.909142 5.989902 8.132712 8.119744 2.513326 3.163231 3.915600 3.738655 5.392161 6.181186 0.000000 3.655594 7.545129 5.788846 2.510615 4.514315 6.297859 4.290346 4.703279 5.277056 5.635358 3.397404 5.721346 1.545282 7.074225 0.000000 4.708486 2.451380 2.457298 6.067022 7.292556 9.428584 9.444917 3.861019 4.593245 5.082560 4.808939 6.612372 7.192615 1.528671 8.146393 0.000000 6.071949 7.270743 6.369476 3.817810 1.316890 1.396860 1.397813 5.161886 4.196207 3.711766 4.935078 2.420653 4.270232 7.288438 4.919982 8.605317 0.000000 2.902162 2.877950 2.107151 3.003073 4.476450 6.731730 6.139968 1.113525 2.145925 3.535886 2.153134 4.561632 4.317418 2.785647 4.802852 4.174890 5.641977 0.000000 4.152319 3.893757 3.444615 2.770073 2.464526 4.474173 4.339786 2.148766 1.107324 2.181268 2.899178 2.522966 4.172129 4.105702 4.844193 5.586757 3.558060 2.367972 0.000000 4.556709 2.370278 2.726926 3.978890 3.818555 5.655546 5.967289 2.141802 1.103148 2.202455 3.533126 3.175306 5.447977 2.832941 6.285382 4.282319 4.983743 2.443208 1.774870 0.000000 4.928764 3.879147 3.421296 4.225568 3.425897 4.995309 5.768819 3.245803 2.199175 1.105608 4.020018 2.174204 5.452505 3.787291 6.704891 4.782046 4.561862 4.141837 3.002990 2.358095 0.000000 3.582901 4.513795 3.086904 2.764762 2.730328 4.781078 4.890261 2.666078 2.203963 1.106222 2.727859 2.166205 3.809139 4.043423 5.184159 5.030892 3.961206 3.723145 2.845351 3.025350 1.773886 0.000000 6.066864 5.364297 5.154309 4.418624 2.152432 2.868680 4.128598 4.279735 2.798312 2.171554 4.860153 1.115765 5.534206 5.632695 6.480575 6.914256 2.782495 4.845501 2.625734 3.076529 2.487489 3.078828 0.000000 5.873970 6.153974 5.366279 4.293212 2.155120 2.845693 4.030151 4.687409 3.519841 2.188887 4.839882 1.113700 5.104983 6.069229 6.316339 7.139206 2.734998 5.530492 3.618545 4.095572 2.491023 2.492165 1.795310 0.000000 2.127496 3.241290 1.028571 3.674073 5.497911 7.842052 7.392396 2.106714 3.340179 3.792528 2.369045 5.239198 4.637633 2.098238 5.628033 2.618514 6.788735 2.740157 4.184974 3.699359 4.044175 3.362607 5.857233 5.810530 0.000000 3.277353 5.386548 3.962894 1.059533 1.796617 4.137011 3.186300 2.705004 2.511610 2.624787 2.126820 2.695313 2.159901 5.114668 3.101789 6.385583 2.832365 3.238879 2.154191 3.590171 3.727493 2.470645 3.463210 3.455293 4.226038 0.000000 3.743842 7.376695 5.503241 2.099553 3.276915 4.970662 3.356706 4.539858 4.721443 4.456570 3.266983 4.353246 1.107886 6.830975 2.194278 7.848923 3.689960 5.100816 4.481122 5.823774 5.470692 3.824156 5.312633 4.640331 5.353036 2.327337 0.000000 2.406359 6.885440 4.744810 2.099708 4.466680 6.521220 5.022587 4.089613 4.833962 4.819729 2.551465 5.260981 1.104356 6.121700 2.178719 6.931486 5.205974 4.609790 4.855787 5.878653 5.740687 4.017846 6.234077 5.641565 4.318313 2.969430 1.791129 0.000000 3.312272 7.222501 5.509772 2.788853 5.159877 7.109858 5.196982 4.509331 5.341640 5.941618 3.264232 6.249766 2.186330 6.738203 1.103506 7.761437 5.717145 4.420583 4.970815 6.261752 6.970457 5.521394 6.953293 6.945392 5.310000 3.554955 3.106512 2.510076 0.000000 4.380962 7.671723 6.166972 2.785924 4.176758 5.729383 3.616408 4.904763 5.226011 5.656320 3.842616 5.514865 2.206699 7.376094 1.106941 8.584455 4.387556 4.898186 4.581347 6.191731 6.757017 5.397517 6.139294 6.178505 6.179625 3.035461 2.574550 3.109819 1.785947 0.000000 4.405723 8.583994 6.727123 3.462814 5.303124 6.878494 4.746945 5.727782 6.310835 6.537052 4.335748 6.548560 2.194639 8.044685 1.106073 9.035532 5.551250 5.870372 5.899700 7.342613 7.596283 5.992270 7.359589 7.026186 6.462658 4.035806 2.532010 2.532703 1.790494 1.794324 0.000000 5.533066 2.786825 3.158180 6.688674 7.562794 9.544301 9.815543 4.505499 4.933826 5.193217 5.523179 6.687683 7.849711 2.159451 8.911665 1.104308 8.856379 4.933510 5.985587 4.508391 4.663937 5.213708 6.920343 7.100695 3.406391 6.883722 8.396111 7.615447 8.619992 9.314634 9.802515 0.000000 5.324841 2.736815 3.210744 6.791164 8.127470 10.279101 10.228455 4.505218 5.316601 6.001455 5.491876 7.506037 7.914509 2.156441 8.728098 1.103489 9.432261 4.570571 6.224595 4.904298 5.735068 6.015618 7.733623 8.106486 3.375220 7.149796 8.654127 7.657329 8.228246 9.150669 9.629470 1.777388 0.000000 4.285266 3.368296 2.567949 5.932451 7.429799 9.640451 9.502710 4.037153 4.963120 5.299981 4.642916 6.844620 6.886500 2.212227 7.883729 1.103509 8.744107 4.470722 5.958165 4.880693 5.092105 5.013099 7.306578 7.292363 2.280264 6.387606 7.551827 6.467729 7.497002 8.450069 8.683352 1.795028 1.798554 0.000000 8.130719 9.016989 8.308760 5.898001 3.300396 1.016790 2.550331 7.174388 6.044547 5.354985 7.016376 3.840827 6.185703 9.127989 6.756576 10.412249 2.110125 7.664993 5.440376 6.669064 5.956254 5.670546 3.863624 3.682085 8.756820 4.931154 5.419365 7.084964 7.645600 6.146046 7.211141 10.528110 11.273221 10.590619 0.000000 7.550301 7.657353 7.211936 5.503157 2.672812 1.015654 3.279406 6.206336 4.877489 4.102807 6.370949 2.566525 6.167883 7.858034 6.965091 9.118426 2.093423 6.752112 4.433864 5.330961 4.513216 4.644238 2.315115 2.436232 7.776469 4.468148 5.576901 6.996363 7.707150 6.453958 7.620610 9.128362 9.978460 9.400946 1.744112 0.000000 5.581684 7.942818 6.677666 3.301631 2.529391 3.265142 1.017942 5.363853 4.938808 4.820811 4.648356 4.001546 3.144483 7.802003 3.285559 9.102212 2.066656 5.671382 4.200616 5.894821 5.862216 4.754172 4.555246 4.429169 6.896437 2.718546 2.591670 4.193970 4.213261 2.623833 3.743200 9.571406 9.851803 9.089915 3.551804 4.125024 0.000000 7.221224 8.949219 7.994209 4.895512 3.229590 2.573481 1.017900 6.653364 5.912351 5.700928 6.189535 4.506510 4.881285 8.987950 4.946077 10.352133 2.102299 6.916535 5.069190 6.711748 6.619140 5.860065 4.745935 4.800939 8.342374 4.122491 4.250015 5.918655 5.839880 4.137039 5.317702 10.720309 11.105778 10.451462 2.462601 3.559863 1.742729 0.000000 C10H21N5O2 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 0 222.13929999999988 AuxInfo=1/0/N:15,16,13,10,9,12,14,8,11,17,6,7,4,5,3,2,1/E:(11,12)/CRV:7.3,9.3,10.3,14.2,16.1,17.1/rA:38O1O1NNN2NNCCCC3CCC3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s9;s1s4s8;s5s10;s4;s2s3;s13;s14;s5s6s7;s8;s9;s9;s10;s10;s12;s12;s3;s4;s13;s13;s15;s15;s15;s16;s16;s16;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6258088 0.2551691 0.1928256 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= 10440 NPrTT= 52423 LenC2= 9337 LenP2D= 29827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.40D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 206 206 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -816.417789999037 -816.299605133716 0.118184865320 -816.697672317556 -0.398067183840 -816.654470874840 0.043201442716 -816.818521898413 -0.164051023573 -816.874116946677 -0.055595048264 -816.875200560551 -0.001083613874 -816.875566836034 -0.000366275483 -816.875584169733 -0.000017333699 -816.875587752886 -0.000003583153 -816.875602069560 -0.000014316674 -816.875602253236 -0.000000183676 -816.875602309439 -0.000000056203 -816.875602375866 -0.000000066427 -816.875602403669 -0.000000027803 -816.875602404597 -0.000000000928 -816.875602404621 -0.000000000024 -816.875602404609 0.000000000012 -816.875602404633 -0.000000000024 -816.875602405 19 8.129403369394e+02 -4.469700352444e+03 1.558671138949e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882381. IVT= 156358 IEndB= 156358 NGot= 939524096 MDV= 684473408 LenX= 684473408 LenY= 684428023 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= 22578 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259737136. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 9.64D-15 1.00D-09 XBig12= 2.47D+02 6.71D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 9.64D-15 1.00D-09 XBig12= 7.79D+01 1.88D+00. 114 vectors produced by pass 2 Test12= 9.64D-15 1.00D-09 XBig12= 1.54D-01 3.41D-02. 114 vectors produced by pass 3 Test12= 9.64D-15 1.00D-09 XBig12= 5.47D-05 6.60D-04. 61 vectors produced by pass 4 Test12= 9.64D-15 1.00D-09 XBig12= 2.77D-09 6.49D-06. 3 vectors produced by pass 5 Test12= 9.64D-15 1.00D-09 XBig12= 2.25D-13 5.61D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 520 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.916 6.027 152.333 7.761 -2.950 108.476 309.582 1.448 250.173 15.508 -26.503 191.922 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2661.700S Wed Jul 5 08:05:07 2017 -18.71719 -18.70709 -14.03311 -14.02523 -14.00227 -13.99653 -13.97994 -10.01961 -9.98203 -9.97935 -9.93415 -9.92879 -9.92168 -9.88814 -9.88525 -9.88419 -9.87986 -0.92942 -0.91755 -0.91232 -0.82250 -0.82049 -0.81659 -0.80423 -0.71342 -0.68048 -0.66619 -0.63611 -0.59714 -0.57107 -0.55882 -0.53597 -0.51596 -0.50756 -0.49670 -0.48613 -0.46642 -0.45045 -0.43202 -0.42066 -0.41385 -0.40640 -0.39025 -0.38170 -0.37191 -0.37061 -0.36067 -0.35943 -0.35011 -0.33457 -0.33025 -0.32272 -0.31529 -0.31204 -0.30492 -0.29806 -0.29090 -0.28710 -0.27419 -0.24283 -0.22633 -0.20253 -0.20080 -0.19615 -0.18760 -0.17743 -0.01220 -0.00419 0.00035 0.02132 0.05080 0.07111 0.08899 0.09305 0.09933 0.10902 0.10976 0.12093 0.12576 0.12631 0.13811 0.14766 0.14814 0.15324 0.16428 0.16674 0.17081 0.17114 0.17308 0.17824 0.18521 0.19149 0.19265 0.20182 0.20825 0.20993 0.21165 0.23049 0.23527 0.23867 0.25396 0.26361 0.26580 0.26889 0.27263 0.27797 0.28542 0.29947 0.30296 0.31114 0.31237 0.31966 0.34372 0.35082 0.36081 0.36474 0.37130 0.37704 0.38460 0.39600 0.40184 0.40349 0.41290 0.42395 0.42688 0.43073 0.44651 0.45695 0.46648 0.47854 0.48218 0.50319 0.50488 0.50956 0.51731 0.53253 0.53647 0.55698 0.56895 0.59081 0.61053 0.62799 0.64340 0.65689 0.66699 0.67867 0.70529 0.73901 0.76252 0.77044 0.79622 0.81044 0.83187 0.84314 0.85758 0.87248 0.88499 0.89064 0.90156 0.90456 0.92728 0.93209 0.94391 0.96780 0.98541 0.98741 0.99588 1.01343 1.04530 1.06846 1.07443 1.07736 1.08087 1.08932 1.09302 1.10998 1.11540 1.12483 1.13296 1.16589 1.20348 1.21936 1.22468 1.25311 1.28956 1.31058 1.35607 1.37952 1.42104 1.45347 1.47581 1.51752 1.56901 1.68301 1.71610 22.36790 22.41322 22.46985 22.52873 22.54407 22.61389 22.62904 22.63411 22.66567 22.69185 31.40372 31.47955 31.50975 31.53902 31.56026 41.57158 41.57991 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 O O N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.317239 -0.296286 -0.399465 -0.378707 -0.214136 -0.654505 -0.648784 -0.123234 -0.448094 -0.419968 0.112647 -0.449983 -0.360063 0.247032 -0.660992 -0.778250 0.284154 0.263278 0.217136 0.285697 0.214663 0.220167 0.203004 0.221517 0.339332 0.421032 0.199033 0.259351 0.248160 0.192986 0.211607 0.243923 0.246623 0.217384 0.315798 0.346996 0.334699 0.303483 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 O O N N N N N C C C C C C C C C C -0.317239 -0.296286 -0.060132 0.042325 -0.214136 0.008288 -0.010601 0.140045 0.054738 0.014861 0.112647 -0.025461 0.098322 0.247032 -0.008239 -0.070319 0.284154 0.00000 3.42571615e+00 -8.55835574e-01 -5.40507271e-01 2.04916100e+02 6.02727982e+00 1.52333241e+02 7.76099804e+00 -2.95048867e+00 1.08476411e+02 -0.0007 -0.0002 0.0005 1.4068 4.9462 7.3205 26.7819 32.8999 41.2228 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.6901 32.8741 41.2076 54.9779 62.7315 74.4892 80.9150 93.0247 105.8076 135.0474 148.7960 173.3723 201.5073 220.7313 222.3823 255.5404 260.9550 296.0055 314.3669 335.1485 363.1636 406.0218 422.2812 432.1565 440.4256 483.6332 500.1058 518.6537 534.7508 555.4499 579.5689 602.5484 642.2364 674.3253 686.0961 748.3838 779.3560 793.9011 826.3856 859.5112 889.1186 913.6386 940.5867 964.2497 981.6961 989.1131 1001.4808 1030.7785 1042.5065 1045.7908 1056.2227 1071.6930 1088.8046 1113.8678 1144.9094 1155.4340 1176.0568 1185.6482 1222.2406 1235.5845 1281.2277 1282.3623 1293.1432 1302.8705 1327.5256 1340.0257 1346.6371 1355.7672 1370.2413 1383.5259 1385.3913 1436.0933 1451.4598 1459.3792 1460.7455 1463.9278 1466.1544 1469.7125 1478.7682 1483.8747 1485.6114 1585.5433 1606.7963 1610.1423 1618.4236 1621.9570 1667.1968 2884.1400 2898.7093 2937.2018 2946.2104 2974.6357 2987.8659 2995.5693 2997.0718 3003.5271 3050.0667 3052.5015 3072.6157 3073.3003 3093.3474 3093.9169 3102.6159 3449.2173 3540.7812 3560.8162 3685.0134 3701.9629 2.7254 4.0128 4.6409 3.7024 2.9994 1.5882 2.5833 4.3938 4.4073 2.9709 3.8849 3.0692 2.4749 1.7163 2.9103 4.5909 2.0414 2.4634 1.2872 2.5365 3.4474 1.4741 2.4281 1.6608 1.4042 2.2474 3.1675 1.2003 4.2902 3.5428 3.1883 3.7257 2.5638 7.1391 1.2561 2.0708 2.2107 1.9408 2.2159 2.4258 2.5344 2.6537 2.5689 2.9032 1.2320 2.3569 1.6718 1.4532 1.6511 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