Gaussian 09 GINC-KIMIK2073 CBGUSER 000235537 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 208.12929999999994 0 1 AuxInfo=1/0/N:16,12,14,11,10,9,8,7,13,15,6,5,4,1,2,3/CRV:9.3,10.3,15.1,16.1/rA:38OO1O1NNCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s8;s9;s10;s6;s1s2s6;s11;s3s4s5;s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s4;s14;s14;s16;s16;s16;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15607.inp" -scrdir="/scratch/" chk=000235537.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000235537 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 13 36 13 15 6 15 30 15 37 38 7 12 13 8 17 18 9 19 20 10 21 22 11 23 24 14 25 26 27 28 29 16 31 32 33 34 35 1.3812 0.994 1.2037 1.2211 1.4932 1.4189 1.028 1.416 1.0081 1.0148 1.5456 1.5306 1.5483 1.5316 1.1086 1.1153 1.5348 1.1082 1.1086 1.5346 1.1078 1.1073 1.5345 1.1071 1.1073 1.5352 1.107 1.1071 1.0975 1.1045 1.0974 1.5271 1.1076 1.1076 1.096 1.0957 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 13 6 6 15 15 15 37 4 4 4 7 7 12 6 6 6 8 8 17 7 7 7 9 9 19 8 8 8 10 10 21 9 9 9 11 11 23 10 10 10 14 14 25 6 6 6 27 27 28 1 1 2 11 11 11 16 16 31 3 3 4 14 14 14 33 33 34 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 36 15 30 30 37 38 38 7 12 13 12 13 13 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 14 25 26 25 26 26 27 28 29 28 29 29 2 6 6 16 31 32 31 32 32 4 5 5 33 34 35 34 35 35 112.771 118.6516 114.4397 118.0705 120.6551 115.4551 113.664 113.0046 109.471 107.9959 111.0099 107.8851 107.2538 114.0435 109.2043 107.9722 110.4324 109.5467 105.2432 111.0479 109.9268 110.5821 109.5615 109.843 105.7413 111.3281 109.8799 110.0207 109.8236 109.8329 105.8081 111.3587 109.9327 109.8869 109.8507 109.8223 105.8418 111.4822 109.9968 109.9661 109.7759 109.7627 105.6951 112.0295 110.6975 111.7869 106.5863 107.5523 107.9436 119.3725 111.4707 129.1278 111.693 109.8589 109.8766 109.694 109.7012 105.8497 124.2618 120.8507 114.8873 111.613 111.1954 111.6262 107.4069 107.3522 107.4161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 36 36 15 15 15 30 30 30 6 6 30 30 37 37 38 38 4 4 4 12 12 12 13 13 13 4 4 4 7 7 7 13 13 13 4 4 7 7 12 12 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 11 11 11 31 31 31 32 32 32 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 6 6 6 6 6 6 15 15 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 2 6 7 12 13 7 12 13 3 5 3 5 3 4 3 4 8 17 18 8 17 18 8 17 18 27 28 29 27 28 29 27 28 29 1 2 1 2 1 2 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 14 25 26 14 25 26 14 25 26 16 31 32 16 31 32 16 31 32 33 34 35 33 34 35 33 34 35 -1.7928 179.9881 60.0916 -64.1885 179.3482 -86.7646 148.9553 32.4919 11.2876 -168.8962 156.9471 -23.2366 156.3225 -23.5006 13.3001 -166.523 55.2627 179.3319 -66.7343 178.697 -57.2338 56.6999 -64.0577 60.0114 173.9452 -51.5186 67.3016 -172.3214 -176.9562 -58.1359 62.241 65.4136 -175.7662 -55.3893 -30.5079 151.4928 91.9445 -86.0547 -148.4046 33.5961 171.2877 -67.3056 49.0782 47.8812 169.2879 -74.3283 -67.5858 53.8209 170.2046 178.844 56.9524 -59.1559 57.2235 -64.668 179.2236 -58.5181 179.5903 63.482 179.8364 57.8538 -58.2484 -58.2394 179.778 63.6758 57.7275 -64.2551 179.6428 179.9734 -58.0115 57.9961 -57.9966 64.0186 -179.9738 58.0207 -179.9641 -63.9565 179.9773 -58.0649 57.998 57.8346 179.7924 -64.1447 -57.928 64.0298 -179.9073 60.0826 -179.9993 -60.0606 -61.9701 57.948 177.8867 -177.8373 -57.9192 62.0195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 228 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= 9870 NPrTT= 49230 LenC2= 8588 LenP2D= 27367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.39D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00231 0.00264 0.00302 0.00307 0.00309 0.00316 0.00363 0.00408 0.00515 0.00831 0.00912 0.01402 0.01668 0.01936 0.03365 0.03409 0.03419 0.03420 0.03477 0.03553 0.04214 0.04713 0.04766 0.04773 0.04780 0.04801 0.04814 0.05445 0.05482 0.05564 0.05647 0.05711 0.05911 0.06637 0.06768 0.08228 0.08405 0.08411 0.08423 0.08434 0.08639 0.12102 0.12248 0.12266 0.12280 0.12288 0.12398 0.14680 0.15707 0.15906 0.15996 0.15999 0.16000 0.16000 0.16020 0.16060 0.16108 0.16517 0.17046 0.21748 0.21851 0.21904 0.21910 0.21920 0.22847 0.23242 0.24623 0.25358 0.25572 0.26298 0.28279 0.28955 0.28994 0.29009 0.29107 0.29159 0.29632 0.31275 0.32169 0.32597 0.32763 0.32823 0.32831 0.32852 0.32859 0.32881 0.32897 0.32904 0.32912 0.32923 0.33217 0.33926 0.33966 0.34072 0.34132 0.34180 0.34516 0.38723 0.42409 0.43060 0.44757 0.45206 0.46516 0.48378 0.48904 0.83622 1.00284 RFO step: Lambda=-1.17346067D-07. 1 2 3 0.00215924 0.00000237 0.00000000 0.00000201 0.00000127 0.00000127 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 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.66603 1.87969 2.35588 2.40459 2.79644 2.62738 1.93015 2.64352 1.92291 1.92085 2.96422 2.94548 2.90246 2.91462 2.09079 2.08768 2.92049 2.09436 2.09860 2.92011 2.09691 2.09773 2.92029 2.09847 2.09830 2.92128 2.09811 2.09794 2.08697 2.08166 2.08364 2.91800 2.09650 2.09650 2.09093 2.08953 2.09091 1.90695 2.14913 2.02785 2.10601 2.16664 2.03274 2.08312 1.95597 1.94039 1.90337 1.91376 1.87693 1.87029 2.00308 1.87443 1.85494 1.91947 1.91991 1.88771 1.95584 1.91127 1.92336 1.90673 1.90067 1.86359 1.97595 1.90377 1.90888 1.90883 1.90700 1.85553 1.97711 1.90792 1.90704 1.90635 1.90683 1.85460 1.97824 1.90808 1.90768 1.90589 1.90630 1.85349 1.93254 1.89146 1.92039 1.89907 1.90227 1.91800 2.11681 1.98072 2.18566 1.97250 1.90502 1.90489 1.91200 1.91160 1.85405 2.16817 2.11577 1.99924 1.93690 1.94722 1.93652 1.88133 1.87762 1.88145 0.00135 -3.14072 1.06732 -1.08130 -3.13975 -2.05318 2.08139 0.02294 -0.00062 -3.13999 3.11896 -0.02040 3.10960 -0.03415 0.00817 -3.13558 1.01249 -3.13081 -1.11362 -3.10713 -0.96724 1.04995 -1.07915 1.06074 3.07793 -0.98883 1.09280 -3.09285 3.12170 -1.07985 1.01768 1.08953 -3.11202 -1.01448 -0.01837 3.12272 2.10638 -1.03571 -2.12045 1.02064 -3.06109 -0.94235 1.10265 1.10668 -3.05776 -1.01277 -0.97071 1.14803 -3.09016 -3.13461 1.01900 -1.00367 1.02723 -1.10234 -3.12502 -1.00216 -3.13174 1.12877 -3.13380 1.01920 -1.00365 -1.00706 -3.13724 1.12309 1.01740 -1.11278 -3.13563 -3.13841 -1.00792 1.01405 -1.00736 1.12313 -3.13808 1.01450 -3.13819 -1.11622 3.14125 -1.00973 1.00966 1.00954 -3.14144 -1.12205 -1.01044 1.12176 3.14115 1.04284 3.14121 -1.04371 -1.08545 1.01292 3.11118 -3.11252 -1.01415 1.08411 -0.00001 0.00000 -0.00005 -0.00007 -0.00009 0.00001 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00005 0.00000 0.00002 -0.00001 0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00003 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00004 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00149 0.00155 0.00143 0.00151 0.00169 0.00158 0.00166 -0.00021 -0.00016 -0.00026 -0.00012 -0.00007 -0.00017 -0.00016 -0.00011 -0.00021 -0.00163 -0.00220 -0.00180 -0.00237 -0.00177 -0.00234 -0.00091 -0.00077 -0.00085 -0.00078 -0.00063 -0.00071 -0.00091 -0.00076 -0.00084 0.00036 0.00024 0.00029 0.00026 0.00014 0.00020 0.00043 0.00031 0.00037 0.00041 0.00036 0.00038 0.00057 0.00053 0.00054 0.00051 0.00047 0.00048 0.00089 0.00092 0.00088 0.00091 0.00093 0.00089 0.00087 0.00089 0.00085 0.00068 0.00069 0.00065 0.00065 0.00066 0.00062 0.00069 0.00070 0.00067 0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00003 0.00004 0.00002 0.00002 -0.00001 0.00000 -0.00005 -0.00005 -0.00022 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00020 -0.00011 -0.00020 -0.00012 -0.00002 0.00002 0.00000 0.00000 0.00007 -0.00006 0.00002 0.00002 -0.00005 0.00002 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00005 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00005 0.00011 -0.00005 -0.00011 0.00007 0.00010 -0.00017 0.00015 -0.00006 -0.00005 -0.00016 0.00030 -0.00014 -0.00006 -0.00003 0.00000 0.00010 0.00015 -0.00007 0.00003 0.00014 0.00015 -0.00010 -0.00015 0.00002 0.00010 -0.00009 0.00002 -0.00002 -0.00004 -0.00004 -0.00001 0.00006 0.00004 -0.00003 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00011 0.00006 0.00001 -0.00002 -0.00014 0.00007 -0.00017 0.00010 -0.00001 0.00003 0.00000 -0.00001 0.00002 -0.00003 -0.00007 0.00014 -0.00006 -0.00002 -0.00001 0.00006 0.00000 0.00000 -0.00003 0.00022 -0.00013 -0.00108 -0.00101 -0.00143 -0.00102 -0.00094 -0.00136 -0.00085 -0.00124 -0.00092 -0.00131 0.00025 0.00063 -0.00153 -0.00115 0.00198 0.00184 0.00197 0.00202 0.00188 0.00201 0.00226 0.00213 0.00225 -0.00026 -0.00019 -0.00025 -0.00011 -0.00005 -0.00011 -0.00006 0.00000 -0.00006 -0.00072 -0.00109 -0.00106 -0.00142 -0.00104 -0.00141 -0.00074 -0.00058 -0.00066 -0.00056 -0.00041 -0.00048 -0.00080 -0.00065 -0.00073 0.00039 0.00028 0.00032 0.00030 0.00019 0.00022 0.00045 0.00034 0.00038 0.00034 0.00032 0.00031 0.00050 0.00048 0.00047 0.00046 0.00043 0.00043 0.00090 0.00092 0.00089 0.00090 0.00091 0.00089 0.00088 0.00089 0.00087 0.00067 0.00067 0.00065 0.00065 0.00065 0.00063 0.00067 0.00067 0.00065 0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00003 0.00003 0.00001 0.00001 2.66602 1.87969 2.35583 2.40454 2.79622 2.62741 1.93014 2.64354 1.92290 1.92085 2.96442 2.94536 2.90226 2.91449 2.09077 2.08770 2.92050 2.09436 2.09866 2.92005 2.09693 2.09775 2.92025 2.09848 2.09830 2.92123 2.09812 2.09795 2.08698 2.08168 2.08365 2.91795 2.09652 2.09651 2.09093 2.08953 2.09092 1.90696 2.14908 2.02795 2.10596 2.16653 2.03281 2.08322 1.95581 1.94054 1.90331 1.91371 1.87677 1.87059 2.00295 1.87437 1.85491 1.91947 1.92001 1.88786 1.95576 1.91130 1.92350 1.90688 1.90057 1.86344 1.97597 1.90387 1.90879 1.90885 1.90698 1.85549 1.97707 1.90791 1.90710 1.90639 1.90679 1.85458 1.97823 1.90810 1.90769 1.90591 1.90631 1.85346 1.93252 1.89157 1.92045 1.89908 1.90225 1.91786 2.11688 1.98055 2.18576 1.97249 1.90506 1.90489 1.91199 1.91162 1.85402 2.16810 2.11591 1.99917 1.93688 1.94721 1.93658 1.88133 1.87762 1.88142 0.00158 -3.14084 1.06623 -1.08230 -3.14117 -2.05419 2.08045 0.02158 -0.00147 -3.14123 3.11804 -0.02171 3.10985 -0.03352 0.00663 -3.13674 1.01447 -3.12896 -1.11164 -3.10510 -0.96535 1.05196 -1.07688 1.06286 3.08018 -0.98909 1.09261 -3.09310 3.12159 -1.07989 1.01758 1.08947 -3.11201 -1.01455 -0.01910 3.12163 2.10532 -1.03713 -2.12149 1.01924 -3.06183 -0.94293 1.10199 1.10612 -3.05817 -1.01325 -0.97151 1.14738 -3.09089 -3.13421 1.01928 -1.00336 1.02753 -1.10215 -3.12479 -1.00171 -3.13140 1.12915 -3.13346 1.01952 -1.00334 -1.00656 -3.13676 1.12357 1.01785 -1.11235 -3.13520 -3.13751 -1.00701 1.01495 -1.00646 1.12404 -3.13719 1.01538 -3.13730 -1.11535 -3.14127 -1.00906 1.01031 1.01019 -3.14079 -1.12142 -1.00977 1.12243 -3.14138 1.04286 3.14121 -1.04372 -1.08545 1.01289 3.11115 -3.11248 -1.01414 1.08412 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000016 0.008940 0.002159 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.696932e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 13 36 13 15 6 15 30 15 37 38 7 12 13 8 17 18 9 19 20 10 21 22 11 23 24 14 25 26 27 28 29 16 31 32 33 34 35 1.4108 0.9947 1.2467 1.2725 1.4798 1.3903 1.0214 1.3989 1.0176 1.0165 1.5686 1.5587 1.5359 1.5423 1.1064 1.1048 1.5455 1.1083 1.1105 1.5453 1.1096 1.1101 1.5454 1.1105 1.1104 1.5459 1.1103 1.1102 1.1044 1.1016 1.1026 1.5441 1.1094 1.1094 1.1065 1.1057 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A65 A66 A67 13 6 6 15 15 15 37 4 4 4 7 7 12 6 6 6 8 8 17 7 7 7 9 9 19 8 8 8 10 10 21 9 9 9 11 11 23 10 10 10 14 14 25 6 6 6 27 27 28 1 1 2 11 11 11 16 16 31 3 3 4 14 14 14 33 33 34 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 36 15 30 30 37 38 38 7 12 13 12 13 13 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 14 25 26 25 26 26 27 28 29 28 29 29 2 6 6 16 31 32 31 32 32 4 5 5 33 34 35 34 35 35 109.2602 123.1362 116.1871 120.6656 124.1392 116.4674 119.3541 112.069 111.176 109.0552 109.6502 107.5402 107.1599 114.7683 107.3971 106.2802 109.9775 110.0028 108.1576 112.0611 109.5077 110.2005 109.2478 108.9006 106.7759 113.2138 109.0779 109.371 109.3681 109.2633 106.3139 113.28 109.3155 109.2653 109.2257 109.2531 106.2608 113.345 109.325 109.3022 109.1997 109.223 106.1971 110.7266 108.3727 110.0303 108.8087 108.9919 109.8933 121.2844 113.4867 125.2289 113.016 109.1498 109.142 109.5497 109.5266 106.2292 124.2271 121.2249 114.5479 110.9762 111.5675 110.9546 107.7923 107.5797 107.7992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 36 36 15 15 15 30 30 30 6 6 30 30 37 37 38 38 4 4 4 12 12 12 13 13 13 4 4 4 7 7 7 13 13 13 4 4 7 7 12 12 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 11 11 11 31 31 31 32 32 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 13 13 6 6 6 6 6 6 15 15 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 2 6 7 12 13 7 12 13 3 5 3 5 3 4 3 4 8 17 18 8 17 18 8 17 18 27 28 29 27 28 29 27 28 29 1 2 1 2 1 2 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 14 25 26 14 25 26 14 25 26 16 31 32 16 31 32 16 31 32 33 34 35 33 34 35 33 34 0.0775 -179.9499 61.1529 -61.9537 -179.8942 -117.6383 119.2551 1.3146 -0.0358 -179.908 178.7031 -1.1691 178.167 -1.9565 0.4679 -179.6557 58.0114 -179.3821 -63.8054 -178.0252 -55.4187 60.1579 -61.8307 60.7758 176.3524 -56.6559 62.6131 -177.2072 178.8603 -61.8707 58.309 62.4256 -178.3054 -58.1257 -1.0527 178.9186 120.6869 -59.3418 -121.4927 58.4786 -175.3873 -53.9924 63.1771 63.4083 -175.1969 -58.0274 -55.6176 65.7773 -177.0532 -179.5997 58.3845 -57.5062 58.8561 -63.1596 -179.0503 -57.4198 -179.4355 64.6738 -179.5538 58.3961 -57.5049 -57.7004 -179.7505 64.3485 58.2925 -63.7576 -179.6586 -179.8177 -57.7496 58.101 -57.7175 64.3506 -179.7988 58.1267 -179.8053 -63.9547 -180.0196 -57.8533 57.8493 57.8426 -179.9911 -64.2885 -57.8941 64.2722 -180.0252 59.7505 179.978 -59.8004 -62.1915 58.0361 178.2576 -178.3341 -58.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12929999999994 AuxInfo=1/0/N:16,12,14,11,10,9,8,7,13,15,6,5,4,1,2,3/CRV:9.3,10.3,15.1,16.1/rA:38OO1O1NNCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s8;s9;s10;s6;s1s2s6;s11;s3s4s5;s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s4;s14;s14;s16;s16;s16;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.233311 0.000000 4.848358 5.297519 0.000000 2.617189 3.589975 2.335635 0.000000 4.690555 5.976179 2.295564 2.389431 0.000000 2.422916 2.489670 2.847299 1.493162 3.758609 0.000000 3.215229 3.254152 3.108426 2.534247 4.308386 1.545640 0.000000 3.137570 3.912004 3.929687 3.038836 4.469007 2.581404 1.531559 0.000000 4.516732 4.998241 4.945552 4.510653 5.692968 3.924132 2.527764 1.534765 0.000000 5.143654 6.025250 6.044646 5.438145 6.333409 5.112038 3.893288 2.534521 1.534612 0.000000 6.589583 7.237820 7.211198 6.864031 7.680941 6.425891 5.062425 3.899181 2.534723 1.534450 0.000000 3.644048 2.891884 2.947111 2.469022 4.391870 1.530647 2.535414 3.922233 5.058547 6.403805 7.592124 0.000000 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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 H 1S|2S|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 1.13228 0.85948 0.94491 0.87947 1.25721 1.15432 1.06278 0.50513 0.38709 0.27195 1.13245 0.85920 0.97500 0.83024 1.03233 1.12067 1.25913 0.35150 0.21561 0.40625 1.13240 0.85930 0.96593 0.83812 1.07335 1.27066 1.08245 0.39457 0.40988 0.23896 1.15921 0.83109 0.82040 0.76558 1.18945 0.93786 0.96453 0.49978 0.12326 0.17495 1.15917 0.83123 0.82789 0.74343 1.18826 0.97017 0.97213 0.54852 0.21521 0.18177 1.17440 0.81391 0.73630 0.51282 0.91710 0.79023 0.84531 -0.01479 -0.00331 -0.04701 1.17427 0.81411 0.72094 0.65977 0.84038 0.94010 0.88808 0.01519 0.25060 0.14571 1.17426 0.81417 0.72021 0.63133 0.86527 0.92302 0.88353 0.04889 0.19837 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0.3041 0.0344 4.0859 4.0973 -99.9341 -100.7867 -92.3350 -5.1477 -11.9398 1.9525 -2.2489 -3.1014 5.3503 -5.1477 -11.9398 1.9525 -71.7692 29.5774 19.5598 -15.2762 21.7340 33.2582 -35.8712 -8.4864 47.5580 -15.5342 -6670.9463 -1272.3779 -547.9609 -25.1751 -86.1629 -93.6772 -37.0871 -79.0725 -37.7191 -1276.5063 -1139.4422 -260.2395 48.5853 -139.8544 12.1659 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12929999999994 AuxInfo=1/0/N:16,12,14,11,10,9,8,7,13,15,6,5,4,1,2,3/CRV:9.3,10.3,15.1,16.1/rA:38OO1O1NNCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s8;s9;s10;s6;s1s2s6;s11;s3s4s5;s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s4;s14;s14;s16;s16;s16;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.317588 0.000000 4.896743 5.386513 0.000000 2.583543 3.652313 2.354234 0.000000 4.562326 5.992240 2.328427 2.346493 0.000000 2.465065 2.474331 2.920978 1.479810 3.746860 0.000000 3.534985 3.026810 3.126224 2.528757 4.407346 1.568598 0.000000 3.661049 3.594295 3.937861 3.079656 4.667050 2.620399 1.542349 0.000000 5.177149 4.806715 4.751447 4.476638 5.747543 3.984379 2.560830 1.545459 0.000000 5.878885 5.796107 5.921560 5.472434 6.501863 5.199267 3.948906 2.580480 1.545254 0.000000 7.391878 7.106220 6.981579 6.865859 7.753142 6.535085 5.142153 3.963708 2.581373 1.545352 0.000000 3.528332 3.006665 3.120516 2.507135 4.387235 1.558680 2.556235 3.965700 5.113963 6.488031 7.693723 0.000000 1.410800 1.246677 4.408698 2.456209 4.775492 1.535916 2.504336 3.056049 4.491006 5.478305 6.894347 2.490214 0.000000 8.311633 8.225306 8.242599 7.984205 8.721996 7.781489 6.492918 5.163329 3.965352 2.582853 1.545872 9.045612 8.003327 0.000000 3.954874 4.928765 1.272456 1.390347 1.398892 2.524329 3.136837 3.700009 4.813021 5.816364 7.065054 3.119732 3.789187 8.203064 0.000000 9.785832 9.546523 9.390516 9.355448 10.025067 9.099419 7.719058 6.505141 5.158320 3.961629 2.576955 10.269725 9.389171 1.544139 9.484415 0.000000 3.973183 2.748305 4.006426 3.452535 5.453524 2.173112 1.106399 2.183799 2.837864 4.267323 5.309049 2.717311 2.707408 6.709184 4.137535 7.845878 0.000000 4.408322 4.028910 2.431316 2.765350 4.159032 2.156982 1.104753 2.182893 2.775502 4.229374 5.241965 2.738952 3.442422 6.659476 2.854651 7.778735 1.790645 0.000000 3.621758 4.199680 3.596533 2.704708 3.866261 2.823715 2.179166 1.108287 2.178535 2.815044 4.252528 4.270599 3.381598 5.286832 3.152168 6.687630 3.095741 2.554364 0.000000 3.215153 3.082851 4.822135 3.484257 5.290873 2.906375 2.189752 1.110529 2.175688 2.799170 4.244619 4.305078 2.741882 5.271681 4.397101 6.677217 2.515425 3.103552 1.781026 0.000000 5.785832 5.491773 4.294927 4.581715 5.514238 4.233404 2.785457 2.177332 1.109636 2.180917 2.809534 5.196639 5.061280 4.254149 4.596142 5.275912 3.182428 2.540828 2.524383 3.090372 0.000000 5.543478 4.690820 5.351551 5.076866 6.588319 4.281534 2.783238 2.181456 1.110071 2.179881 2.812692 5.211809 4.656400 4.253709 5.518016 5.277520 2.606806 3.077025 3.094604 2.535251 1.776389 0.000000 5.613546 5.490178 6.543825 5.711742 6.967635 5.347964 4.242480 2.813296 2.180848 1.110461 2.179770 6.697252 5.308199 2.809400 6.285225 4.249051 4.442017 4.768876 3.148995 2.573889 3.096624 2.533386 0.000000 5.845921 6.184136 5.709397 5.270817 5.956631 5.305153 4.241246 2.805485 2.180131 1.110372 2.180059 6.682402 5.661338 2.813001 5.488926 4.251793 4.801077 4.440458 2.583720 3.116414 2.537946 3.095511 1.776673 0.000000 7.657659 7.032783 7.401832 7.273289 8.395835 6.722411 5.257391 4.254185 2.809516 2.180917 1.110273 7.760322 7.007142 2.179749 7.563215 2.803014 5.190311 5.406724 4.788676 4.443790 3.129791 2.583846 2.537190 3.096217 0.000000 7.830314 7.588607 6.679321 6.934573 7.579870 6.691060 5.259655 4.250957 2.811870 2.180553 1.110182 7.750994 7.279962 2.179983 6.918414 2.803749 5.504261 5.123615 4.438748 4.779321 2.583189 3.140348 3.095756 2.534472 1.775630 0.000000 3.482700 3.313531 3.623185 2.752234 4.451956 2.206252 3.526448 4.807419 6.077696 7.377580 8.656064 1.104376 2.755015 9.955409 3.403141 11.231666 3.735642 3.755395 4.979291 5.031147 6.197102 6.227435 7.521984 7.493080 8.763627 8.741982 0.000000 4.411864 4.027693 2.444792 2.761452 4.146207 2.173777 2.782133 4.236980 5.198587 6.630805 7.726386 1.101566 3.446551 9.128689 2.851217 10.276187 3.061391 2.505295 4.453816 4.816427 5.043814 5.350627 7.011784 6.778349 7.829409 7.625162 1.793751 0.000000 3.970352 2.737680 4.030022 3.455151 5.452076 2.196032 2.778124 4.223152 5.216213 6.635349 7.752247 1.102614 2.707574 9.142985 4.145644 10.305383 2.476762 3.082173 4.772816 4.441624 5.384183 5.077957 6.771146 7.001493 7.661242 7.869228 1.796655 1.804381 0.000000 2.039029 3.735199 3.260074 1.021392 2.523482 2.137080 3.246432 3.470642 4.949951 5.733619 7.208845 3.236143 2.490333 8.187883 2.103538 9.629721 4.123182 3.666684 2.966591 3.620480 5.199618 5.598431 5.828742 5.439824 7.671468 7.381641 3.246835 3.667634 4.125245 0.000000 8.286346 8.501187 8.091672 7.846470 8.323314 7.851497 6.673728 5.277846 4.251826 2.808992 2.178469 9.185205 8.127924 1.109422 7.973949 2.182127 7.059533 6.795076 5.166027 5.444548 4.447408 4.786547 3.129620 2.582354 3.093676 2.533882 10.040402 9.236037 9.411124 7.983671 0.000000 8.122866 8.008610 8.696812 8.146625 9.071762 7.877620 6.671380 5.279886 4.249788 2.808839 2.178369 9.192478 7.884017 1.109422 8.538583 2.181828 6.817157 7.010371 5.468924 5.152097 4.785029 4.441069 2.578230 3.134874 2.533577 3.093738 10.058633 9.404708 9.237422 8.251656 1.774715 0.000000 10.154537 9.947693 9.206614 9.442509 9.924831 9.250917 7.838157 6.721619 5.317295 4.284346 2.843589 10.353451 9.712528 2.198157 9.412231 1.106470 8.020435 7.740972 6.842608 7.064187 5.200700 5.500097 4.813602 4.474050 3.164784 2.617513 11.337975 10.241774 10.435119 9.793895 2.548629 3.108262 0.000000 10.484704 10.359931 10.291178 10.164173 10.761357 9.975485 8.651687 7.360301 6.098726 4.781678 3.540642 11.207557 10.191942 2.205057 10.310961 1.105729 8.811730 8.754139 7.468375 7.454622 6.266573 6.266767 4.937362 4.940963 3.819874 3.820338 12.138697 11.247032 11.269022 10.362030 2.530441 2.530527 1.787347 0.000000 10.020330 9.527362 9.745922 9.694630 10.563857 9.273092 7.836131 6.723060 5.315677 4.284041 2.843643 10.359932 9.507834 2.197879 9.897833 1.106464 7.806716 7.931873 7.075182 6.839649 5.494117 5.200547 4.472229 4.815779 2.616746 3.166025 11.354138 10.395135 10.277836 10.014502 3.108266 2.547454 1.785519 1.787421 0.000000 0.994689 2.389633 5.881345 3.577804 5.511063 3.322490 4.275790 4.291583 5.734412 6.315187 7.813017 4.267541 1.976245 8.644085 4.948952 10.123653 4.543547 5.234512 4.350363 3.626871 6.461752 6.003766 5.884924 6.344302 8.018425 8.361651 4.158240 5.235054 4.534376 2.993930 8.663045 8.331817 10.584806 10.774052 10.313317 0.000000 4.288602 6.046375 3.261905 2.582610 1.017561 4.062274 4.874633 4.966820 6.158379 6.765067 8.099804 4.836241 4.800452 8.953810 2.142436 10.325459 5.914416 4.826246 4.097514 5.411505 6.073299 7.026608 7.103425 6.155215 8.779456 8.032923 4.760738 4.793892 5.893451 2.335691 8.501941 9.209653 10.304209 10.994087 10.898592 5.159204 0.000000 5.571691 6.909226 2.517887 3.260611 1.016470 4.570826 5.080651 5.356458 6.263201 6.999250 8.129561 5.060402 5.714909 9.087421 2.063392 10.308714 6.121407 4.642841 4.542667 6.088512 5.867771 7.127134 7.578701 6.403868 8.811876 7.826774 5.151528 4.628297 6.120608 3.534446 8.637444 9.538252 10.104143 11.044043 10.888591 6.525355 1.755762 0.000000 0.6993981 0.1939125 0.1713117 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= 198 198 198 198 198 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 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= 9870 NPrTT= 49230 LenC2= 8526 LenP2D= 27133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.41D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 199 199 199 199 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -766.081735605683 -766.036690936484 0.045044669199 -766.411252035587 -0.374561099104 -766.384461064740 0.026790970847 -766.539869268131 -0.155408203391 -766.592265468046 -0.052396199915 -766.593438914016 -0.001173445970 -766.593835296437 -0.000396382420 -766.593846146710 -0.000010850273 -766.594008137297 -0.000161990587 -766.594008314587 -0.000000177290 -766.594008418668 -0.000000104082 -766.594008482961 -0.000000064293 -766.594008515386 -0.000000032425 -766.594008516109 -0.000000000723 -766.594008516142 -0.000000000033 -766.594008516173 -0.000000000031 -766.594008516 17 7.634133474010e+02 -4.093302069489e+03 1.411642677032e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 402653184 MDV= 183882758 LenX= 183882758 LenY= 183840701 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.19632755e-01 1.35228858e-02 1.60749770e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005743378 0.011025659 0.028950830 -0.014266939 -0.055764325 -0.039962321 0.002302029 0.022295283 -0.060777773 0.009204558 0.010920660 0.001628519 -0.003360128 -0.006529020 -0.003289433 -0.013727013 -0.005412119 0.002373320 0.004463766 0.007013023 -0.008295151 0.000667533 -0.001375563 -0.001088999 -0.001677656 0.001440693 0.004742206 0.000758742 0.000104942 -0.006123010 0.000427284 0.000417880 0.005886685 -0.007544020 0.004620942 -0.013639949 0.008584216 0.048250313 0.020305695 0.001098060 0.000065685 -0.000422521 -0.002494972 -0.020557719 0.059135207 0.005540922 0.000406483 0.002754111 -0.001106575 -0.002394931 0.002298770 -0.002048843 -0.004221759 0.004357427 0.000226915 0.000710759 -0.000600737 0.002146223 0.000360562 -0.001403871 -0.000038338 0.001553822 0.000067002 -0.000134092 -0.001982849 0.000175530 0.000038393 -0.002107713 0.000228438 -0.000131013 0.001883106 -0.000161212 0.000080775 -0.002234516 0.000032523 -0.000151926 0.002073216 -0.000067548 -0.002713679 -0.001863393 0.004537689 0.002640187 -0.001418124 0.002567074 0.002697488 -0.004323252 -0.000628342 -0.002916821 0.000459725 -0.001845620 -0.000881201 0.001173798 -0.000184783 -0.000822441 -0.001321938 -0.000018400 -0.000318251 0.005478357 -0.003986782 0.005924186 0.000396938 0.003998900 0.000129137 -0.005863324 -0.003549464 -0.000711684 -0.000697113 -0.004076747 -0.000905401 -0.007348177 0.011669567 0.003277200 0.004763993 -0.005586831 0.060777773 0.012729374 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -766.609556725114 -766.609590334480 -0.000033609366 -766.609969247946 -0.000378913466 -766.609968257054 0.000000990892 -766.609969759839 -0.000001502784 -766.609969768007 -0.000000008168 -766.609969799533 -0.000000031526 -766.609969801741 -0.000000002208 -766.609969802074 -0.000000000332 -766.609969802099 -0.000000000026 -766.609969802115 -0.000000000015 -766.609969802 11 7.628139152434e+02 -4.067291375376e+03 1.399052605872e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 402653184 MDV= 183882758 LenX= 183882758 LenY= 183840701 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= 20910 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 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 -18.829730 -18.779854 -18.717962 -14.017169 -14.013298 -10.049465 -10.023222 -9.972825 -9.890677 -9.885755 -9.885243 -9.883998 -9.882611 -9.881999 -9.880961 -9.875661 -1.032459 -0.952423 -0.947314 -0.849132 -0.815740 -0.730625 -0.715803 -0.689692 -0.649675 -0.622939 -0.600644 -0.562866 -0.549606 -0.517582 -0.511432 -0.507365 -0.503800 -0.492073 -0.445006 -0.424308 -0.421943 -0.419895 -0.400471 -0.390941 -0.381038 -0.371649 -0.367647 -0.354883 -0.350367 -0.348623 -0.345844 -0.334188 -0.326760 -0.319646 -0.310685 -0.306694 -0.292538 -0.289442 -0.286732 -0.274389 -0.273513 -0.267871 -0.258849 -0.246851 -0.219330 -0.208875 -0.202701 -0.063888 0.013146 0.015960 0.047572 0.087786 0.091666 0.094812 0.099443 0.105061 0.108449 0.115514 0.123208 0.132659 0.140914 0.143054 0.147464 0.152106 0.157973 0.160277 0.163509 0.170257 0.180538 0.183188 0.186283 0.187848 0.195324 0.198238 0.207186 0.208670 0.213910 0.224621 0.226496 0.236092 0.241478 0.251440 0.255032 0.263993 0.272187 0.279919 0.282039 0.290530 0.296863 0.303782 0.312847 0.314955 0.331022 0.339624 0.343630 0.351497 0.352937 0.355933 0.372928 0.381775 0.393888 0.405137 0.411774 0.416605 0.432592 0.438013 0.447678 0.460560 0.474478 0.482520 0.490555 0.500947 0.503602 0.511513 0.522590 0.532571 0.542336 0.562030 0.571665 0.583129 0.587472 0.604896 0.634938 0.659111 0.674445 0.706476 0.759497 0.786172 0.794370 0.801951 0.825041 0.838504 0.843349 0.853998 0.867203 0.885967 0.902216 0.922355 0.934799 0.945813 0.967244 0.979108 0.992776 0.997160 1.005302 1.017878 1.044393 1.071792 1.079535 1.087588 1.094855 1.111607 1.127406 1.143906 1.146768 1.166442 1.174248 1.188084 1.197880 1.212537 1.226569 1.238148 1.251948 1.289331 1.319349 1.358361 1.436284 1.490904 1.549719 1.651129 1.709374 1.726144 22.372286 22.426943 22.511091 22.575083 22.608666 22.624063 22.637255 22.652540 22.674108 22.691765 22.700229 31.451540 31.526847 41.447911 41.537656 41.571554 29.116174 29.116678 29.117983 22.045288 22.046499 15.956075 15.961076 15.960100 15.956596 15.957555 15.955579 15.958946 15.958100 15.958095 15.958248 15.957730 2.505129 2.836571 2.351997 2.141677 1.975357 1.489634 1.442367 1.403261 1.400998 1.583412 1.433400 1.855021 1.519930 1.611708 1.381019 1.220070 1.367937 1.481771 1.710964 1.605500 1.893930 1.091714 0.983631 1.223118 1.285167 1.114583 1.764438 1.556566 1.244464 1.303876 1.865715 1.415946 1.425683 1.191335 1.289299 1.374753 1.901823 1.519975 1.225549 1.178504 1.068957 1.010806 1.515081 2.423408 1.917727 1.954943 2.367518 2.321580 2.275236 1.587458 1.356671 1.016245 1.371275 1.209487 1.730034 1.105767 1.295108 1.189592 1.264100 1.507739 1.359501 1.363863 1.326827 1.300330 1.283391 1.136496 1.280588 1.298957 1.133513 1.046089 1.322693 1.535657 1.156545 1.222724 1.227224 1.459420 1.344673 1.382246 1.435776 1.553105 1.590333 1.389803 1.423819 1.874443 1.779430 1.423970 1.392618 1.293397 1.520521 1.550244 1.107897 1.624163 1.597501 1.537045 1.624235 1.888754 1.810868 1.586691 1.870369 1.721835 1.992558 2.070118 2.258293 2.074250 2.146476 2.305049 2.362915 2.564819 2.448322 2.140612 2.254920 2.705617 2.551193 2.653788 2.282459 1.841289 1.898016 1.871688 1.763563 2.367627 1.929822 2.415008 2.239865 2.081321 2.588308 2.358574 2.881071 2.621678 2.579853 2.835851 2.677165 2.626182 2.756467 3.078643 2.695012 3.077161 2.981155 3.002205 2.883299 2.992207 3.098528 3.000555 2.737781 3.083834 2.717385 2.914857 2.974896 2.725329 2.795474 2.581103 2.624186 2.678849 2.746202 2.833750 2.682519 2.801240 2.648747 2.627497 2.683790 2.673821 2.637103 2.816354 2.627701 2.848861 2.723100 3.528663 2.801382 3.890012 2.953008 4.868274 5.185041 5.151273 57.397211 57.402786 57.414482 57.415192 57.413143 57.407387 57.390215 57.391225 57.380932 57.378061 57.373206 80.072959 80.074463 105.851880 105.840471 105.845852 7.628139152434D+02 PT3293.600S 2017-12-17T09:22:15.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.454609 -0.182382 -0.265627 -0.466101 -0.637786 0.275037 -0.449150 -0.397957 -0.388359 -0.385133 -0.361490 -0.767683 0.106095 -0.360218 0.246209 -0.709833 0.219243 0.263468 0.211063 0.218926 0.203266 0.196592 0.192854 0.197585 0.192751 0.194255 0.226005 0.276094 0.233967 0.331041 0.197181 0.195758 0.213967 0.217748 0.213340 0.385520 0.293462 0.324903 0.00000 -10.04947 -10.02322 -9.97283 -9.89068 -9.88576 -9.88524 -9.88400 -9.88261 -9.88200 -9.88096 -9.87566 -1.03246 -0.95242 -0.94731 -0.84913 -0.81574 -0.73062 -0.71580 -0.68969 -0.64967 -0.62294 -0.60064 -0.56287 -0.54961 -0.51758 -0.51143 -0.50736 -0.50380 -0.49207 -0.44501 -0.42431 -0.42194 -0.41990 -0.40047 -0.39094 -0.38104 -0.37165 -0.36765 -0.35488 -0.35037 -0.34862 -0.34584 -0.33419 -0.32676 -0.31965 -0.31069 -0.30669 -0.29254 -0.28944 -0.28673 -0.27439 -0.27351 -0.26787 -0.25885 -0.24685 -0.21933 -0.20887 -0.20270 -0.06389 0.01315 0.01596 0.04757 0.08779 0.09167 0.09481 0.09944 0.10506 0.10845 0.11551 0.12321 0.13266 0.14091 0.14305 0.14746 0.15211 0.15797 0.16028 0.16351 0.17026 0.18054 0.18319 0.18628 0.18785 0.19532 0.19824 0.20719 0.20867 0.21391 0.22462 0.22650 0.23609 0.24148 0.25144 0.25503 0.26399 0.27219 0.27992 0.28204 0.29053 0.29686 0.30378 0.31285 0.31496 0.33102 0.33962 0.34363 0.35150 0.35294 0.35593 0.37293 0.38177 0.39389 0.40514 0.41177 0.41661 0.43259 0.43801 0.44768 0.46056 0.47448 0.48252 0.49055 0.50095 0.50360 0.51151 0.52259 0.53257 0.54234 0.56203 0.57166 0.58313 0.58747 0.60490 0.63494 0.65911 0.67444 0.70648 0.75950 0.78617 0.79437 0.80195 0.82504 0.83850 0.84335 0.85400 0.86720 0.88597 0.90222 0.92235 0.93480 0.94581 0.96724 0.97911 0.99278 0.99716 1.00530 1.01788 1.04439 1.07179 1.07953 1.08759 1.09485 1.11161 1.12741 1.14391 1.14677 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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 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|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 1.13234 0.85942 0.94949 0.88855 1.26218 1.14571 1.04320 0.51481 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-0.000010984 -0.000001257 -0.000003677 -0.000002337 0.000003874 -0.000006413 -0.000009909 0.000001397 0.000003921 0.000013079 0.000016241 -0.000004898 -0.000009352 0.000018631 0.000012869 0.000004112 208.12929999999994 AuxInfo=1/0/N:16,12,14,11,10,9,8,7,13,15,6,5,4,1,2,3/CRV:9.3,10.3,15.1,16.1/rA:38OO1O1NNCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s8;s9;s10;s6;s1s2s6;s11;s3s4s5;s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s4;s14;s14;s16;s16;s16;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000235537 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C11H22N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.12929999999994 0 1 AuxInfo=1/0/N:16,12,14,11,10,9,8,7,13,15,6,5,4,1,2,3/CRV:9.3,10.3,15.1,16.1/rA:38OO1O1NNCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s8;s9;s10;s6;s1s2s6;s11;s3s4s5;s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s4;s14;s14;s16;s16;s16;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16392.inp" -scrdir="/scratch/" chk=000235537-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000235537 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000189 0.000036 0.048077 0.014315 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.124142e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1138.8148689135 204 472 204 63 63 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 0 208.12929999999994 AuxInfo=1/0/N:16,12,14,11,10,9,8,7,13,15,6,5,4,1,2,3/CRV:9.3,10.3,15.1,16.1/rA:38OO1O1NNCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s8;s9;s10;s6;s1s2s6;s11;s3s4s5;s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s4;s14;s14;s16;s16;s16;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.317588 0.000000 4.896743 5.386513 0.000000 2.583543 3.652313 2.354234 0.000000 4.562326 5.992240 2.328427 2.346493 0.000000 2.465065 2.474331 2.920978 1.479810 3.746860 0.000000 3.534985 3.026810 3.126224 2.528758 4.407347 1.568598 0.000000 3.661048 3.594295 3.937861 3.079655 4.667050 2.620398 1.542348 0.000000 5.177149 4.806715 4.751447 4.476638 5.747543 3.984379 2.560829 1.545459 0.000000 5.878884 5.796106 5.921560 5.472434 6.501863 5.199267 3.948906 2.580480 1.545255 0.000000 7.391877 7.106219 6.981579 6.865859 7.753142 6.535084 5.142152 3.963708 2.581373 1.545352 0.000000 3.528332 3.006664 3.120516 2.507136 4.387236 1.558680 2.556235 3.965699 5.113963 6.488031 7.693723 0.000000 1.410800 1.246677 4.408698 2.456209 4.775492 1.535916 2.504336 3.056049 4.491006 5.478305 6.894346 2.490214 0.000000 8.311633 8.225306 8.242599 7.984206 8.721997 7.781489 6.492917 5.163330 3.965352 2.582853 1.545872 9.045611 8.003327 0.000000 3.954875 4.928765 1.272455 1.390347 1.398892 2.524329 3.136837 3.700009 4.813021 5.816364 7.065054 3.119733 3.789188 8.203065 0.000000 9.785832 9.546523 9.390516 9.355448 10.025067 9.099420 7.719058 6.505142 5.158320 3.961630 2.576956 10.269725 9.389171 1.544139 9.484416 0.000000 3.973183 2.748305 4.006426 3.452536 5.453524 2.173112 1.106399 2.183799 2.837864 4.267323 5.309048 2.717311 2.707409 6.709184 4.137535 7.845878 0.000000 4.408322 4.028910 2.431315 2.765350 4.159032 2.156982 1.104753 2.182892 2.775501 4.229374 5.241965 2.738952 3.442422 6.659475 2.854651 7.778735 1.790645 0.000000 3.621758 4.199680 3.596533 2.704707 3.866261 2.823714 2.179166 1.108286 2.178535 2.815044 4.252528 4.270598 3.381598 5.286833 3.152168 6.687631 3.095740 2.554363 0.000000 3.215153 3.082851 4.822134 3.484257 5.290873 2.906374 2.189751 1.110529 2.175687 2.799169 4.244618 4.305077 2.741882 5.271681 4.397101 6.677217 2.515425 3.103552 1.781025 0.000000 5.785831 5.491772 4.294926 4.581714 5.514238 4.233404 2.785456 2.177332 1.109636 2.180918 2.809535 5.196638 5.061280 4.254149 4.596142 5.275913 3.182427 2.540827 2.524383 3.090371 0.000000 5.543478 4.690820 5.351550 5.076867 6.588319 4.281534 2.783237 2.181457 1.110071 2.179881 2.812692 5.211808 4.656400 4.253708 5.518016 5.277520 2.606806 3.077025 3.094604 2.535250 1.776389 0.000000 5.613545 5.490177 6.543824 5.711742 6.967635 5.347964 4.242479 2.813297 2.180848 1.110460 2.179770 6.697251 5.308199 2.809401 6.285225 4.249051 4.442017 4.768875 3.148995 2.573888 3.096624 2.533386 0.000000 5.845921 6.184136 5.709397 5.270817 5.956632 5.305153 4.241246 2.805485 2.180131 1.110371 2.180059 6.682402 5.661338 2.813001 5.488927 4.251793 4.801077 4.440458 2.583721 3.116414 2.537946 3.095510 1.776673 0.000000 7.657658 7.032782 7.401832 7.273289 8.395835 6.722410 5.257391 4.254185 2.809516 2.180917 1.110273 7.760321 7.007141 2.179749 7.563215 2.803014 5.190311 5.406723 4.788676 4.443789 3.129792 2.583846 2.537189 3.096217 0.000000 7.830314 7.588607 6.679321 6.934573 7.579871 6.691060 5.259655 4.250957 2.811870 2.180554 1.110182 7.750994 7.279962 2.179983 6.918414 2.803749 5.504261 5.123615 4.438749 4.779321 2.583190 3.140348 3.095756 2.534472 1.775630 0.000000 3.482701 3.313531 3.623185 2.752235 4.451956 2.206253 3.526448 4.807419 6.077697 7.377580 8.656064 1.104377 2.755016 9.955410 3.403142 11.231666 3.735642 3.755396 4.979290 5.031148 6.197102 6.227436 7.521984 7.493081 8.763627 8.741982 0.000000 4.411865 4.027693 2.444792 2.761452 4.146207 2.173778 2.782133 4.236979 5.198587 6.630805 7.726385 1.101566 3.446552 9.128689 2.851217 10.276187 3.061391 2.505295 4.453815 4.816427 5.043814 5.350627 7.011783 6.778349 7.829409 7.625162 1.793752 0.000000 3.970352 2.737680 4.030022 3.455152 5.452076 2.196032 2.778125 4.223152 5.216213 6.635350 7.752248 1.102614 2.707574 9.142986 4.145644 10.305384 2.476763 3.082174 4.772816 4.441624 5.384183 5.077957 6.771146 7.001494 7.661242 7.869228 1.796655 1.804381 0.000000 2.039030 3.735200 3.260074 1.021392 2.523482 2.137080 3.246433 3.470642 4.949951 5.733619 7.208845 3.236143 2.490333 8.187884 2.103539 9.629721 4.123183 3.666684 2.966591 3.620481 5.199618 5.598432 5.828742 5.439824 7.671468 7.381642 3.246836 3.667634 4.125246 0.000000 8.286346 8.501187 8.091672 7.846470 8.323314 7.851497 6.673728 5.277847 4.251826 2.808992 2.178470 9.185204 8.127924 1.109423 7.973949 2.182127 7.059533 6.795076 5.166027 5.444548 4.447408 4.786546 3.129620 2.582354 3.093676 2.533883 10.040402 9.236037 9.411125 7.983671 0.000000 8.122866 8.008610 8.696813 8.146625 9.071762 7.877620 6.671380 5.279887 4.249788 2.808839 2.178369 9.192478 7.884017 1.109422 8.538584 2.181828 6.817157 7.010371 5.468925 5.152097 4.785030 4.441069 2.578230 3.134874 2.533577 3.093738 10.058634 9.404708 9.237422 8.251656 1.774715 0.000000 10.154538 9.947694 9.206615 9.442510 9.924832 9.250917 7.838158 6.721620 5.317296 4.284347 2.843589 10.353452 9.712528 2.198157 9.412232 1.106471 8.020436 7.740972 6.842609 7.064187 5.200701 5.500097 4.813603 4.474050 3.164785 2.617514 11.337976 10.241774 10.435119 9.793896 2.548630 3.108262 0.000000 10.484703 10.359930 10.291178 10.164173 10.761357 9.975485 8.651687 7.360301 6.098726 4.781677 3.540642 11.207556 10.191941 2.205056 10.310961 1.105729 8.811730 8.754138 7.468375 7.454622 6.266573 6.266766 4.937362 4.940962 3.819873 3.820338 12.138697 11.247032 11.269022 10.362030 2.530440 2.530527 1.787348 0.000000 10.020330 9.527362 9.745923 9.694630 10.563858 9.273092 7.836131 6.723061 5.315677 4.284041 2.843644 10.359932 9.507834 2.197878 9.897834 1.106465 7.806716 7.931873 7.075183 6.839649 5.494118 5.200547 4.472230 4.815779 2.616746 3.166026 11.354139 10.395135 10.277837 10.014502 3.108266 2.547454 1.785520 1.787420 0.000000 0.994688 2.389634 5.881345 3.577804 5.511062 3.322489 4.275790 4.291582 5.734412 6.315186 7.813016 4.267541 1.976245 8.644085 4.948952 10.123652 4.543547 5.234512 4.350362 3.626871 6.461751 6.003765 5.884923 6.344302 8.018424 8.361651 4.158240 5.235054 4.534376 2.993930 8.663045 8.331817 10.584806 10.774050 10.313317 0.000000 4.288602 6.046375 3.261905 2.582609 1.017560 4.062274 4.874633 4.966819 6.158379 6.765066 8.099803 4.836241 4.800453 8.953810 2.142436 10.325459 5.914416 4.826245 4.097514 5.411504 6.073299 7.026608 7.103425 6.155215 8.779456 8.032923 4.760738 4.793892 5.893451 2.335691 8.501940 9.209653 10.304209 10.994086 10.898592 5.159204 0.000000 5.571691 6.909226 2.517887 3.260611 1.016471 4.570826 5.080652 5.356457 6.263200 6.999250 8.129561 5.060403 5.714910 9.087421 2.063392 10.308714 6.121407 4.642841 4.542668 6.088511 5.867770 7.127134 7.578701 6.403869 8.811876 7.826775 5.151528 4.628298 6.120608 3.534447 8.637444 9.538252 10.104143 11.044043 10.888591 6.525356 1.755763 0.000000 C11H22N2O3 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 0 208.12929999999994 AuxInfo=1/0/N:16,12,14,11,10,9,8,7,13,15,6,5,4,1,2,3/CRV:9.3,10.3,15.1,16.1/rA:38OO1O1NNCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s8;s9;s10;s6;s1s2s6;s11;s3s4s5;s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s4;s14;s14;s16;s16;s16;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6993980 0.1939125 0.1713117 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= 9870 NPrTT= 49230 LenC2= 8526 LenP2D= 27133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.41D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 199 199 199 199 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -766.100236964848 -766.249300034705 -0.149063069857 -766.335430936324 -0.086130901619 -765.588542788141 0.746888148183 -766.560784943387 -0.972242155246 -766.602691568566 -0.041906625179 -766.608673382452 -0.005981813886 -766.609618644661 -0.000945262209 -766.609646659590 -0.000028014928 -766.609650137568 -0.000003477978 -766.609959670019 -0.000309532451 -766.609959955379 -0.000000285360 -766.609959869168 0.000000086211 -766.609960016761 -0.000000147593 -766.609960024773 -0.000000008012 -766.609960025014 -0.000000000241 -766.609960025064 -0.000000000051 -766.609960025062 0.000000000002 -766.609960025 18 7.628138941548e+02 -4.067291281869e+03 1.399052558776e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078231. IVT= 146266 IEndB= 146266 NGot= 402653184 MDV= 183882414 LenX= 183882414 LenY= 183840357 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= 20910 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= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222943069. 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= 20910 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= 8.88D-15 1.00D-09 XBig12= 1.55D+02 5.02D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.88D-15 1.00D-09 XBig12= 5.55D+01 2.09D+00. 114 vectors produced by pass 2 Test12= 8.88D-15 1.00D-09 XBig12= 1.49D-01 4.46D-02. 114 vectors produced by pass 3 Test12= 8.88D-15 1.00D-09 XBig12= 6.65D-05 6.38D-04. 52 vectors produced by pass 4 Test12= 8.88D-15 1.00D-09 XBig12= 4.31D-09 9.84D-06. 5 vectors produced by pass 5 Test12= 8.88D-15 1.00D-09 XBig12= 3.29D-13 9.70D-08. 1 vectors produced by pass 6 Test12= 8.88D-15 1.00D-09 XBig12= 1.90D-16 1.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 514 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.280 -0.389 142.494 -3.297 2.302 134.170 183.942 -4.445 245.986 -15.641 5.344 249.493 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2092.900S 2017-12-17T09:31:13.000+01:00 -18.82973 -18.77985 -18.71797 -14.01718 -14.01330 -10.04946 -10.02323 -9.97282 -9.89067 -9.88575 -9.88524 -9.88400 -9.88261 -9.88200 -9.88096 -9.87566 -1.03246 -0.95242 -0.94732 -0.84914 -0.81574 -0.73062 -0.71580 -0.68969 -0.64967 -0.62294 -0.60064 -0.56287 -0.54961 -0.51758 -0.51143 -0.50737 -0.50380 -0.49208 -0.44501 -0.42431 -0.42194 -0.41989 -0.40047 -0.39094 -0.38104 -0.37165 -0.36765 -0.35488 -0.35037 -0.34862 -0.34585 -0.33419 -0.32676 -0.31965 -0.31068 -0.30669 -0.29254 -0.28944 -0.28673 -0.27439 -0.27351 -0.26787 -0.25885 -0.24685 -0.21933 -0.20888 -0.20271 -0.06388 0.01314 0.01596 0.04757 0.08778 0.09166 0.09481 0.09944 0.10506 0.10845 0.11551 0.12321 0.13266 0.14092 0.14305 0.14746 0.15211 0.15797 0.16028 0.16351 0.17026 0.18054 0.18319 0.18628 0.18785 0.19532 0.19824 0.20719 0.20867 0.21391 0.22462 0.22650 0.23609 0.24148 0.25144 0.25503 0.26399 0.27219 0.27992 0.28204 0.29053 0.29686 0.30378 0.31284 0.31495 0.33101 0.33962 0.34363 0.35150 0.35294 0.35594 0.37293 0.38177 0.39389 0.40514 0.41177 0.41661 0.43260 0.43801 0.44768 0.46056 0.47448 0.48252 0.49056 0.50095 0.50360 0.51151 0.52259 0.53257 0.54234 0.56203 0.57167 0.58313 0.58747 0.60489 0.63494 0.65911 0.67445 0.70648 0.75950 0.78618 0.79437 0.80195 0.82504 0.83850 0.84335 0.85400 0.86721 0.88596 0.90222 0.92236 0.93480 0.94581 0.96724 0.97911 0.99278 0.99716 1.00530 1.01788 1.04439 1.07179 1.07954 1.08759 1.09486 1.11161 1.12741 1.14390 1.14677 1.16644 1.17425 1.18808 1.19788 1.21254 1.22657 1.23815 1.25195 1.28933 1.31935 1.35835 1.43628 1.49090 1.54972 1.65113 1.70938 1.72615 22.37228 22.42694 22.51109 22.57508 22.60867 22.62406 22.63726 22.65254 22.67411 22.69177 22.70023 31.45153 31.52684 41.44791 41.53766 41.57155 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 O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.456578 -0.218579 -0.316473 -0.468838 -0.660630 0.265441 -0.436415 -0.374185 -0.379991 -0.376530 -0.354429 -0.718016 0.118867 -0.356795 0.269575 -0.696619 0.221884 0.266694 0.208362 0.196277 0.201706 0.192550 0.188411 0.190153 0.188758 0.190252 0.215423 0.274721 0.233441 0.336719 0.194341 0.194182 0.210436 0.214250 0.210111 0.390446 0.301842 0.339237 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 O O O N N C C C C C C C C C C C -0.066131 -0.218579 -0.316473 -0.132119 -0.019552 0.265441 0.052163 0.030454 0.014265 0.002033 0.024581 0.005568 0.118867 0.031728 0.269575 -0.061821 0.00000 -3.20437048e-01 5.38681527e-03 1.79440076e+00 1.50280162e+02 -3.89234919e-01 1.42494310e+02 -3.29666521e+00 2.30223161e+00 1.34170079e+02 -4.1422 -2.5268 -0.0010 0.0001 0.0005 7.2331 21.7916 36.7657 43.3662 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 21.6725 36.7006 43.2998 54.0367 60.1145 77.0426 91.1623 100.5274 125.1460 137.4658 145.3929 163.8929 204.0514 232.6649 238.7119 242.3759 256.6104 272.5613 281.9426 329.5276 350.9196 382.0339 396.7774 450.1625 469.0383 495.1151 525.3784 543.3933 561.6913 610.4575 633.9474 715.2903 720.7906 727.3378 732.0639 750.0568 774.2408 822.1345 861.3784 888.9049 915.5695 931.9019 988.4931 994.5320 1004.4617 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