Gaussian 09 GINC-KIMIK2035 CBGUSER 000268423 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 264.1494999999998 0 1 AuxInfo=1/0/N:19,20,17,18,12,14,15,16,11,9,8,13,10,7,6,4,3,2,5,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,12.3,14.2,19.1/rA:34OOOOO1NN2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s6s8;s1s9;s4s11;s5s6;s6s7;s13;s7s15;s15;s16;s17;s18s19;s8;s9;s10;s11;s12;s12;s2;s3;s14;s4;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10685.inp" -scrdir="/scratch/" chk=000268423.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000268423 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 10 11 8 27 9 28 12 30 13 10 13 14 14 16 9 10 21 11 22 23 12 24 25 26 15 29 16 17 18 19 31 20 32 20 33 34 1.4384 1.4537 1.4147 0.9853 1.4322 0.9821 1.4288 0.9814 1.2145 1.4833 1.4503 1.4215 1.309 1.4134 1.5527 1.5549 1.1141 1.5437 1.1126 1.1241 1.5394 1.1123 1.1038 1.1082 1.4686 1.111 1.4153 1.4118 1.4147 1.3862 1.094 1.386 1.0909 1.4114 1.0889 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 9 12 10 10 13 14 2 2 2 9 9 10 3 3 3 8 8 11 1 1 1 6 6 8 1 1 1 9 9 12 4 4 4 11 11 25 5 5 6 6 6 7 13 13 16 7 7 15 15 15 19 16 16 20 17 17 20 18 18 19 1 2 3 4 6 6 6 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 27 28 30 13 14 14 16 9 10 21 10 21 21 8 11 22 11 22 22 6 8 23 8 23 23 9 12 24 12 24 24 11 25 26 25 26 26 6 15 15 7 29 29 16 17 17 15 18 18 19 31 31 20 32 32 20 33 33 19 34 34 111.7367 111.7048 110.735 110.6178 118.1021 121.184 120.448 119.5509 111.5523 111.0864 103.0443 104.951 112.8537 113.5581 109.2616 104.8264 110.435 105.8359 112.7665 113.3015 108.1703 107.0983 104.9293 112.6605 109.4622 114.0446 107.5416 104.6368 106.5015 113.2083 111.417 112.9211 110.1459 110.7959 103.7274 111.5648 111.54 108.7981 118.2323 126.9989 114.7594 123.7464 116.8763 119.3689 120.5096 119.8506 119.6387 120.9588 119.0072 120.034 119.8913 118.8278 121.2809 119.2843 119.0518 121.6638 120.2608 120.294 119.4453 120.8909 119.936 119.1731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 11 11 11 10 10 10 27 27 27 28 28 28 30 30 30 13 13 13 14 14 14 10 10 14 14 10 10 13 13 16 16 14 14 2 2 2 10 10 10 21 21 21 2 2 2 9 9 9 21 21 21 3 3 3 8 8 8 22 22 22 1 1 1 9 9 9 24 24 24 5 5 6 6 13 13 17 17 13 13 16 16 7 7 15 15 15 15 31 31 16 16 32 32 17 17 33 33 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 10 10 10 11 11 11 8 8 8 9 9 9 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 16 16 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 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 8 23 9 12 24 9 10 21 8 11 22 11 25 26 1 8 23 1 8 23 5 15 5 15 7 29 7 29 6 29 15 18 3 11 22 3 11 22 3 11 22 1 6 23 1 6 23 1 6 23 1 12 24 1 12 24 1 12 24 4 25 26 4 25 26 4 25 26 16 17 16 17 7 18 7 18 19 31 19 31 20 32 20 32 20 33 20 33 19 34 19 34 18 34 18 34 105.4619 -16.2198 -137.7667 8.731 129.3755 -110.8105 -59.4767 57.2407 179.1816 85.0938 -161.8572 -39.4929 -73.1487 50.7769 167.3666 110.2487 -131.5641 -3.5523 -63.8531 54.3342 -177.6541 5.2405 -175.7945 179.3874 -1.6476 175.9778 -5.0899 2.0135 -179.0542 -1.361 179.7319 0.4952 -179.5176 -138.7059 108.9061 -15.4931 100.9067 -11.4813 -135.8805 -23.2506 -135.6386 99.9622 -103.8849 137.3002 11.7345 16.8106 -102.0043 132.43 140.5191 21.7042 -103.8615 -113.0437 131.8765 3.3141 2.4105 -112.6694 118.7683 126.4754 11.3955 -117.1668 -158.4464 78.0747 -43.8295 -41.644 -165.1229 72.9729 86.1387 -37.3402 -159.2444 179.7217 -0.6682 0.8635 -179.5265 -0.2936 179.7194 -179.9044 0.1085 -179.738 0.3003 -0.1246 179.9137 179.966 0.0212 -0.0467 -179.9915 0.0791 -179.9267 -179.9602 0.0341 0.0004 -179.9844 179.9437 -0.0411 -0.0167 179.9682 179.989 -0.0262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9634 LenP2D= 31425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.85D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00278 0.00372 0.00469 0.00786 0.01030 0.01163 0.01190 0.01374 0.01663 0.01670 0.01840 0.02011 0.02027 0.02096 0.02102 0.02109 0.02136 0.02184 0.02811 0.03372 0.03591 0.04181 0.04264 0.04764 0.05066 0.05166 0.05508 0.05862 0.06012 0.06420 0.06758 0.07257 0.07972 0.08280 0.10615 0.11587 0.13107 0.13690 0.15237 0.15724 0.16000 0.16000 0.16002 0.16027 0.16101 0.16301 0.16541 0.17428 0.19331 0.20719 0.21725 0.22001 0.22577 0.23316 0.24307 0.24846 0.25027 0.25133 0.25688 0.27324 0.27818 0.28644 0.31314 0.31985 0.32209 0.32328 0.32451 0.32774 0.32957 0.33318 0.34356 0.34633 0.34645 0.34789 0.34949 0.35167 0.36253 0.37420 0.38771 0.39634 0.40790 0.40863 0.41536 0.42454 0.42750 0.43204 0.43244 0.43736 0.46625 0.47553 0.50372 0.50991 0.51143 0.61836 0.88585 RFO step: Lambda=-5.30900172D-08. 1 2 0.00075477 0.00000035 0.00000061 0.00000057 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.78930 2.81742 2.76991 1.87629 2.78077 1.86968 2.77305 1.87238 2.39161 2.80084 2.73112 2.65595 2.49329 2.66758 2.95943 2.93062 2.08061 2.92637 2.08954 2.08242 2.90531 2.09678 2.09379 2.08344 2.78473 2.07220 2.70775 2.68287 2.68618 2.65408 2.06889 2.65486 2.06736 2.69104 2.06922 2.07027 1.89717 1.90400 1.91898 1.91084 2.02899 2.13520 2.11796 2.04840 1.93736 1.92133 1.82760 1.83707 1.96407 1.97860 1.97854 1.86381 1.92573 1.83228 1.90679 1.95536 1.96713 1.81423 1.85201 2.03567 1.83043 1.95927 1.86224 1.86930 1.91312 2.00079 1.88747 1.92872 1.93558 1.95388 1.83413 1.91812 1.92695 1.89325 2.11076 2.18333 1.98908 2.18482 2.02659 2.07175 2.09578 2.09017 2.09723 2.13026 2.07104 2.08188 2.09308 2.06434 2.12576 2.09485 2.05984 2.12849 2.09503 2.09601 2.09215 2.10430 2.09017 2.08871 1.64800 -0.57216 -2.64132 0.39835 2.54871 -1.64150 -1.15983 0.86712 2.99959 1.39266 -2.88137 -0.75230 -1.09567 1.05357 3.10519 1.73887 -2.44738 -0.26806 -1.35451 0.74242 2.92174 0.06350 -3.08373 -3.12579 0.01017 3.08552 -0.06559 -0.00543 3.12664 -0.00556 -3.13740 0.01106 -3.13372 -2.45712 1.79822 -0.30175 1.74777 -0.28008 -2.38005 -0.41527 -2.44311 1.74011 -1.57221 2.53421 0.42172 0.51675 -1.66001 2.51068 2.67054 0.49378 -1.61871 -2.16224 2.05478 -0.10543 -0.05682 -2.12300 1.99998 2.01066 -0.05551 -2.21572 -3.05214 1.06132 -1.02646 -0.98995 3.12351 1.03572 1.14809 -1.02164 -3.10942 3.13097 -0.01276 -0.00472 3.13474 -0.00578 3.13902 3.13796 -0.00043 -3.13837 0.00189 0.00109 3.14134 -3.13916 0.00235 -0.00066 3.14084 -0.00065 3.14077 -3.14086 0.00056 0.00110 -3.14110 -3.14040 0.00058 -0.00044 -3.14143 3.14132 0.00034 0.00004 0.00001 0.00008 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00007 -0.00006 0.00003 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00003 -0.00004 -0.00004 2.78940 2.81748 2.77016 1.87631 2.78077 1.86969 2.77304 1.87238 2.39155 2.80064 2.73121 2.65602 2.49322 2.66758 2.95935 2.93065 2.08059 2.92634 2.08954 2.08242 2.90535 2.09677 2.09379 2.08344 2.78476 2.07220 2.70773 2.68288 2.68618 2.65409 2.06889 2.65487 2.06736 2.69104 2.06923 2.07027 1.89725 1.90383 1.91896 1.91077 2.02903 2.13517 2.11795 2.04842 1.93721 1.92117 1.82753 1.83720 1.96427 1.97864 1.97865 1.86382 1.92570 1.83222 1.90677 1.95537 1.96705 1.81417 1.85213 2.03587 1.83053 1.95897 1.86234 1.86922 1.91312 2.00080 1.88744 1.92873 1.93569 1.95397 1.83404 1.91809 1.92689 1.89324 2.11078 2.18336 1.98903 2.18482 2.02649 2.07183 2.09582 2.09012 2.09723 2.13026 2.07105 2.08188 2.09308 2.06436 2.12575 2.09486 2.05983 2.12850 2.09502 2.09603 2.09214 2.10430 2.09019 2.08870 1.64859 -0.57172 -2.64057 0.39773 2.54810 -1.64215 -1.15950 0.86742 2.99981 1.39252 -2.88152 -0.75245 -1.09618 1.05316 3.10476 1.73946 -2.44680 -0.26764 -1.35378 0.74315 2.92231 0.06355 -3.08367 -3.12588 0.01009 3.08563 -0.06588 -0.00518 3.12649 -0.00587 -3.13731 0.01127 -3.13346 -2.45767 1.79764 -0.30229 1.74742 -0.28045 -2.38038 -0.41587 -2.44374 1.73951 -1.57204 2.53442 0.42187 0.51674 -1.65999 2.51064 2.67089 0.49416 -1.61838 -2.16173 2.05531 -0.10488 -0.05623 -2.12237 2.00062 2.01118 -0.05496 -2.21515 -3.05145 1.06185 -1.02586 -0.98919 3.12410 1.03640 1.14882 -1.02107 -3.10877 3.13097 -0.01280 -0.00472 3.13469 -0.00584 3.13891 3.13795 -0.00049 -3.13827 0.00197 0.00114 3.14138 -3.13918 0.00231 -0.00063 3.14086 -0.00066 3.14077 -3.14085 0.00058 0.00112 -3.14108 -3.14037 0.00061 -0.00047 -3.14146 3.14128 0.00030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000012 0.004386 0.000755 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.227162e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 10 11 8 27 9 28 12 30 13 10 13 14 14 16 9 10 21 11 22 23 12 24 25 26 15 29 16 17 18 19 31 20 32 20 33 34 1.476 1.4909 1.4658 0.9929 1.4715 0.9894 1.4674 0.9908 1.2656 1.4821 1.4452 1.4055 1.3194 1.4116 1.5661 1.5508 1.101 1.5486 1.1057 1.102 1.5374 1.1096 1.108 1.1025 1.4736 1.0966 1.4329 1.4197 1.4215 1.4045 1.0948 1.4049 1.094 1.424 1.095 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 10 8 9 12 10 10 13 14 2 2 2 9 9 10 3 3 3 8 8 11 1 1 1 6 6 8 1 1 1 9 9 12 4 4 4 11 11 25 5 5 6 6 6 7 13 13 16 7 7 15 15 15 19 16 16 20 17 17 20 18 18 19 1 2 3 4 6 6 6 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 27 28 30 13 14 14 16 9 10 21 10 21 21 8 11 22 11 22 22 6 8 23 8 23 23 9 12 24 12 24 24 11 25 26 25 26 26 6 15 15 7 29 29 16 17 17 15 18 18 19 31 31 20 32 32 20 33 33 19 34 34 108.6996 109.0912 109.9494 109.4831 116.2525 122.3382 121.3502 117.3645 111.0026 110.0843 104.7139 105.2566 112.5327 113.3654 113.3623 106.7883 110.3363 104.9822 109.2512 112.0338 112.7085 103.9478 106.1125 116.6353 104.8758 112.2577 106.6985 107.1029 109.6137 114.6368 108.144 110.5076 110.9004 111.9493 105.0879 109.9003 110.4063 108.4755 120.9377 125.0958 113.9657 125.1807 116.1148 118.7023 120.0796 119.7579 120.1624 122.055 118.6619 119.2829 119.9247 118.2782 121.7971 120.0263 118.0203 121.9534 120.0362 120.0927 119.8712 120.5675 119.7581 119.6744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 11 11 11 10 10 10 27 27 27 28 28 28 30 30 30 13 13 13 14 14 14 10 10 14 14 10 10 13 13 16 16 14 14 2 2 2 10 10 10 21 21 21 2 2 2 9 9 9 21 21 21 3 3 3 8 8 8 22 22 22 1 1 1 9 9 9 24 24 24 5 5 6 6 13 13 17 17 13 13 16 16 7 7 15 15 15 15 31 31 16 16 32 32 17 17 33 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 10 10 10 11 11 11 8 8 8 9 9 9 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 16 16 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 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 8 23 9 12 24 9 10 21 8 11 22 11 25 26 1 8 23 1 8 23 5 15 5 15 7 29 7 29 6 29 15 18 3 11 22 3 11 22 3 11 22 1 6 23 1 6 23 1 6 23 1 12 24 1 12 24 1 12 24 4 25 26 4 25 26 4 25 26 16 17 16 17 7 18 7 18 19 31 19 31 20 32 20 32 20 33 20 33 19 34 19 34 18 34 18 94.4233 -32.7826 -151.3363 22.824 146.0306 -94.0509 -66.4533 49.682 171.8639 79.7933 -165.0901 -43.1035 -62.7774 60.3653 177.9144 99.6298 -140.2247 -15.3589 -77.6077 42.5377 167.4036 3.6382 -176.6845 -179.0948 0.5825 176.7875 -3.7581 -0.3113 179.1432 -0.3185 -179.76 0.6334 -179.5491 -140.7828 103.0302 -17.2891 100.1397 -16.0473 -136.3666 -23.793 -139.9799 99.7008 -90.0811 145.1996 24.1629 29.6075 -95.1117 143.8515 153.0108 28.2916 -92.7452 -123.887 117.73 -6.0408 -3.2557 -121.6387 114.5905 115.2022 -3.1808 -126.9516 -174.8746 60.8092 -58.8119 -56.7201 178.9637 59.3426 65.7808 -58.5354 -178.1565 179.3915 -0.7309 -0.2702 179.6074 -0.3311 179.8525 179.7918 -0.0245 -179.8153 0.1081 0.0622 179.9856 -179.8605 0.1345 -0.0379 179.9571 -0.0375 179.9527 -179.9581 0.0321 0.0631 -179.9718 -179.9317 0.0334 -0.0253 -179.9904 179.9844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.1494999999998 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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 1.13234 0.85937 0.94286 0.90496 1.13295 1.12337 1.18076 0.29797 0.28555 0.36984 1.13228 0.85949 0.94363 0.89725 1.21250 1.11764 1.13760 0.39862 0.37550 0.33283 1.13228 0.85952 0.93895 0.91244 1.28514 1.20947 0.97173 0.49253 0.45843 0.20295 1.13229 0.85955 0.94408 0.89067 1.12736 1.13024 1.20501 0.37994 0.34732 0.41183 1.13241 0.85927 0.96844 0.84015 1.30664 1.05178 1.06148 0.44013 0.29073 0.27779 1.15931 0.83088 0.83099 0.72631 0.96570 1.05551 1.03835 0.10032 0.27696 0.21235 1.15969 0.83034 0.88166 0.74650 0.91871 1.00176 1.02684 -0.13166 0.29785 0.29729 1.17442 0.81402 0.74730 0.53450 0.86021 0.79034 0.91492 0.04398 0.07355 0.20480 1.17441 0.81403 0.74542 0.57750 0.94077 0.85640 0.77044 0.21199 0.08319 0.02915 1.17448 0.81394 0.75054 0.59180 0.78578 0.82729 0.91481 0.03166 0.09822 0.17587 1.17445 0.81392 0.75087 0.55148 0.79865 0.91602 0.84366 0.02425 0.12507 0.07224 1.17440 0.81414 0.74698 0.61630 0.75293 0.98004 0.86507 0.06021 0.29194 0.10177 1.17445 0.81386 0.79088 0.19218 0.89229 0.81680 0.81776 0.05603 0.11684 0.10947 1.17447 0.81419 0.78399 0.45831 0.97294 0.78528 0.79881 0.11788 0.17606 0.17818 1.17426 0.81379 0.74991 0.46509 0.91301 0.85930 0.87285 -0.01544 0.04921 0.00831 1.17437 0.81385 0.76491 0.39055 0.89072 0.84413 0.85111 -0.01964 0.12013 0.11610 1.17437 0.81398 0.75533 0.55139 0.91816 0.84093 0.86304 0.02381 0.19471 0.19213 1.17437 0.81401 0.75618 0.53130 0.91583 0.84439 0.86622 0.03105 0.21021 0.20106 1.17437 0.81412 0.75478 0.52687 0.94487 0.83074 0.84944 0.11495 0.12262 0.11059 1.17441 0.81411 0.75908 0.51344 0.94522 0.82572 0.84313 0.10728 0.12865 0.08893 0.50914 0.20527 0.50578 0.19146 0.49631 0.20278 0.51153 0.22620 0.51692 0.25818 0.51257 0.26525 0.48902 0.16586 0.48714 0.15287 0.49966 0.18415 0.49146 0.15899 0.51115 0.21959 0.51302 0.22272 0.51811 0.24441 0.51747 0.24629 -2.0375 -1.8465 1.6901 3.2276 -93.2682 -121.4811 -116.0851 5.0581 -3.3349 2.2604 17.0099 -11.2030 -5.8069 5.0581 -3.3349 2.2604 136.2418 -64.0722 25.4094 -9.0837 -53.4836 19.9113 -18.8466 -3.1662 -6.0746 -1.1720 -6408.9479 -949.9384 -779.5101 193.9573 -249.4082 161.8305 119.9846 -168.0399 150.3679 -1157.4625 -1161.9685 -287.1253 -56.4846 30.1457 -15.0635 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1494999999998 AuxInfo=1/0/N:19,20,17,18,12,14,15,16,11,9,8,13,10,7,6,4,3,2,5,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,12.3,14.2,19.1/rA:34OOOOO1NN2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s6s8;s1s9;s4s11;s5s6;s6s7;s13;s7s15;s15;s16;s17;s18s19;s8;s9;s10;s11;s12;s12;s2;s3;s14;s4;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.124207 0.000000 3.469441 3.703641 0.000000 3.748087 4.804569 3.564769 0.000000 3.565450 4.642436 5.907340 7.300328 0.000000 2.462624 3.746543 3.687312 5.711731 2.360323 0.000000 4.417174 5.750042 4.159246 6.820194 4.185633 2.419283 0.000000 2.384791 1.465771 2.538818 4.397664 4.116325 2.581221 4.367361 0.000000 2.438789 2.499299 1.471522 3.011295 5.229076 3.361215 4.662782 1.566063 0.000000 1.476036 2.472799 3.364031 4.784572 2.763310 1.482142 3.765665 1.550820 2.477049 0.000000 1.490916 3.352931 2.424833 2.475220 4.904225 3.247037 4.636298 2.470732 1.548569 2.410932 0.000000 2.436125 4.042104 3.550408 1.467434 5.992958 4.671608 6.121231 3.631814 2.597440 3.655141 1.537425 0.000000 3.371532 4.672819 5.131816 6.939998 1.265587 1.445245 2.921722 3.781169 4.736232 2.486053 4.470117 5.760983 0.000000 3.229739 4.481032 3.141230 5.724067 3.635533 1.405466 1.319391 3.079956 3.409487 2.529950 3.445156 4.965299 2.485487 0.000000 4.589987 5.995167 5.856229 7.946212 2.432650 2.447536 2.488538 4.961580 5.775897 3.800119 5.507093 6.862115 1.473616 2.778914 0.000000 4.980000 6.410490 5.434066 7.862791 3.701397 2.780000 1.411621 5.164074 5.715017 4.260880 5.543905 6.982745 2.518188 2.333591 1.432877 0.000000 5.730194 7.110091 7.269282 9.219808 2.912620 3.763701 3.776064 6.218061 7.121994 4.984666 6.783910 8.058661 2.502782 4.197526 1.419714 2.472445 0.000000 6.349853 7.803416 6.595571 9.085613 4.891821 4.201347 2.436820 6.544547 7.032411 5.681897 6.850891 8.269674 3.813564 3.625044 2.462959 1.421464 2.841513 0.000000 6.936458 8.369938 8.154716 10.263056 4.315110 4.891465 4.251705 7.386336 8.197532 6.225912 7.869353 9.177599 3.790145 5.014312 2.444908 2.840391 1.404481 2.456917 0.000000 7.198209 8.670557 7.858803 10.199398 5.131150 5.063019 3.725001 7.522769 8.155029 6.514727 7.894740 9.267685 4.299129 4.781262 2.825518 2.448035 2.450033 1.404893 1.424035 0.000000 3.338397 2.044631 2.637737 5.231418 4.368288 2.729715 4.103960 1.101013 2.233000 2.229712 3.362462 4.621078 3.885502 2.959873 4.873867 4.934744 6.136004 6.239199 7.208948 7.249656 0.000000 3.171287 2.503244 2.125789 2.715699 6.077225 4.387948 5.748914 2.194790 1.105738 3.325466 2.214833 2.631631 5.714779 4.501263 6.825286 6.806820 8.147800 8.126110 9.258725 9.245585 2.831298 0.000000 2.072640 2.545966 4.404772 5.536259 2.186228 2.061478 4.476368 2.216754 3.387807 1.101971 3.293303 4.292308 2.435728 3.368608 3.897160 4.681446 4.853528 6.079917 6.197853 6.714706 2.818480 4.058808 0.000000 2.136486 4.287458 2.349562 2.791271 5.185287 3.299641 4.112305 3.164354 2.167799 2.951832 1.109568 2.188622 4.529176 3.111358 5.309391 5.111366 6.615603 6.306074 7.558259 7.420818 3.838884 2.965262 3.941158 0.000000 2.684137 4.891830 4.390638 2.143937 6.073892 4.979640 6.370196 4.438137 3.543072 4.108375 2.179669 1.107985 5.894514 5.321407 6.928312 7.103441 8.027934 8.333255 9.116431 9.249313 5.445012 3.719286 4.655235 2.517987 0.000000 2.672890 3.591791 4.087548 2.052109 6.040567 5.000512 6.751160 3.599448 2.856091 3.745464 2.182025 1.102511 6.008158 5.514062 7.254284 7.537119 8.397058 8.885590 9.607279 9.821560 4.650354 2.608789 4.155925 3.103728 1.793707 0.000000 2.811047 0.992888 4.127456 4.462000 4.665012 4.017636 6.183979 2.021465 2.729989 2.574876 3.170086 3.553412 4.853431 4.887392 6.258923 6.782192 7.319483 8.199706 8.631849 9.016297 2.877190 2.638905 2.501207 4.220580 4.312358 2.921485 0.000000 4.297154 3.850751 0.989391 4.098958 6.543127 4.360477 4.730990 2.891952 2.034147 4.014233 3.289220 4.273535 5.784756 3.790713 6.488245 6.024658 7.894660 7.137638 8.754182 8.418596 2.722377 2.311437 4.977764 3.322843 5.204824 4.673957 4.419438 0.000000 3.204599 4.207919 2.098796 4.982350 4.487281 2.129446 2.081562 2.743540 2.666435 2.695273 2.943754 4.451529 3.448615 1.096559 3.874856 3.336576 5.293842 4.515176 6.087660 5.760849 2.625314 3.724812 3.714577 2.559675 4.957917 5.055423 4.658383 2.756038 0.000000 4.050764 5.439276 3.498607 0.990823 7.537739 5.790788 6.562945 4.796325 3.321732 5.088995 2.685777 2.026073 7.038180 5.595370 7.893267 7.658351 9.184570 8.789774 10.127956 9.947357 5.536756 3.251489 5.949270 2.586791 2.423322 2.887872 5.191308 4.093434 4.817349 0.000000 5.823477 7.102394 7.767643 9.471911 2.584501 4.111134 4.649643 6.401977 7.422015 5.097001 7.040748 8.212537 2.688329 4.840366 2.164930 3.452546 1.094810 3.936001 2.188967 3.455183 6.411509 8.386306 4.733238 7.017314 8.147366 8.429561 7.222898 8.400930 5.915447 9.533082 0.000000 6.869424 8.292875 6.620460 9.241966 5.833416 4.804707 2.626692 6.955856 7.271296 6.258059 7.156829 8.578106 4.678647 3.939009 3.443615 2.162985 3.935238 1.094000 3.460485 2.190288 6.586879 8.351044 6.793781 6.495650 8.675358 9.275927 8.739483 7.103599 4.635844 8.852310 5.029497 0.000000 7.842238 9.254592 9.225181 11.247273 4.991016 5.876612 5.346534 8.348937 9.214046 7.148337 8.850844 10.114824 4.671774 6.088624 3.439169 3.935333 2.171118 3.444576 1.094986 2.186342 8.185150 10.262059 7.013165 8.569755 10.005197 10.507781 9.483713 9.825363 7.168599 11.130432 2.530432 4.364260 0.000000 8.249612 9.732304 8.762387 11.146680 6.206588 6.129164 4.603149 8.562916 9.149209 7.590469 8.892548 10.260632 5.394642 5.750144 3.921038 3.440266 3.438727 2.168358 2.184672 1.095540 8.250065 10.243108 7.809038 8.357104 10.219943 10.853520 10.096752 9.295601 6.677028 10.841351 4.360223 2.527732 2.511765 0.000000 0.7631742 0.1791289 0.1666174 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= 221 221 221 221 221 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9635 LenP2D= 31325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.26D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 221 221 221 221 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -987.797888745052 -987.613134192357 0.184754552695 -988.050430545756 -0.437296353399 -988.109223269752 -0.058792723996 -988.147605330666 -0.038382060914 -988.150838019534 -0.003232688868 -988.151443017401 -0.000604997867 -988.151489917470 -0.000046900069 -988.151501948675 -0.000012031205 -988.151219481669 0.000282467006 -988.151219606268 -0.000000124599 -988.151219835439 -0.000000229171 -988.151220146752 -0.000000311314 -988.151220191500 -0.000000044748 -988.151220193458 -0.000000001958 -988.151220193548 -0.000000000090 -988.151220193558 -0.000000000010 -988.151220193578 -0.000000000021 -988.151220194 18 9.845053967112e+02 -5.482928320014e+03 1.924697018753e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.01617942e-01 -7.26458880e-01 6.64932685e-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 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002830093 -0.003414687 -0.017190328 -0.014086978 0.030521354 -0.006050046 0.000770698 -0.018854499 0.023239292 -0.026600612 0.000408860 0.010446957 0.002232044 0.049918621 -0.056733764 0.011133339 -0.006823306 0.010242877 0.007633652 -0.009498222 0.007907502 0.005478745 -0.002260628 0.000214721 0.002114733 -0.002027757 -0.003322683 0.014193783 0.001949491 -0.000127867 -0.005332878 -0.001617674 -0.010201830 0.002474785 0.000791674 -0.005367001 -0.010415225 -0.038179692 0.046722042 -0.009842745 0.009350027 -0.008622850 0.000873942 0.002501674 -0.004042157 -0.014354087 -0.004306893 0.007352638 -0.006713481 0.008871338 -0.009032508 -0.007692065 -0.004814520 0.006408103 0.011289124 0.000317754 -0.001609180 0.013620363 -0.002274514 0.000906446 -0.001708408 -0.008137763 -0.006621186 0.005218347 0.001145056 -0.005360423 0.006388790 -0.003602205 0.016980611 -0.008015230 0.003159882 0.004425327 0.004395210 -0.000466961 -0.003468052 0.007073544 -0.002815082 0.001207272 -0.002466779 -0.000326604 -0.003667955 0.000257635 0.002144912 0.005657478 0.008452495 0.004565473 -0.003847358 -0.002343080 -0.005799953 0.003478441 -0.000902925 0.000545550 -0.000542169 -0.001744731 -0.001032679 0.001366768 0.003469568 0.001415672 -0.001954432 0.002318335 -0.001353695 0.001205315 0.056733764 0.012419755 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -988.171669370257 -988.171681306997 -0.000011936740 -988.171680610570 0.000000696427 -988.171681561324 -0.000000950754 -988.171681579796 -0.000000018472 -988.171681593196 -0.000000013400 -988.171681593753 -0.000000000558 -988.171681593836 -0.000000000083 -988.171681593796 0.000000000040 -988.171681594 9 9.837148297542e+02 -5.451611058311e+03 1.909298658509e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797913 -18.795094 -18.787687 -18.780013 -18.751708 -14.071547 -14.009171 -10.019725 -10.006672 -9.985597 -9.983261 -9.982655 -9.974852 -9.965024 -9.957825 -9.933207 -9.925234 -9.921687 -9.921336 -9.918159 -0.989823 -0.968435 -0.958825 -0.951956 -0.945262 -0.910012 -0.844698 -0.785738 -0.727933 -0.719959 -0.702738 -0.692284 -0.640591 -0.618844 -0.606531 -0.575993 -0.558313 -0.551029 -0.515587 -0.504666 -0.502530 -0.486424 -0.474457 -0.468239 -0.450462 -0.434858 -0.430162 -0.421822 -0.412265 -0.403543 -0.398660 -0.392481 -0.382197 -0.377967 -0.365995 -0.358745 -0.343399 -0.341308 -0.331252 -0.330756 -0.325382 -0.310371 -0.299361 -0.296035 -0.278423 -0.268114 -0.255498 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0.961571 0.971775 0.989976 1.006084 1.009788 1.018782 1.030585 1.047247 1.054346 1.082070 1.100185 1.120048 1.127988 1.141671 1.143548 1.145579 1.205374 1.211378 1.238883 1.289565 1.304371 1.337917 1.412934 1.444321 1.481212 1.553861 1.615196 1.685883 1.705022 1.731717 1.798986 22.286640 22.411510 22.462569 22.493710 22.499922 22.544854 22.564636 22.589013 22.602622 22.630885 22.665868 22.678426 22.764895 31.484203 31.542856 41.449060 41.484007 41.502517 41.531950 41.552511 29.118177 29.117152 29.117839 29.119110 29.117334 22.044325 22.045310 15.955764 15.958371 15.958343 15.955030 15.958575 15.957432 15.958707 15.954041 15.951907 15.955937 15.954431 15.955631 15.954223 2.198605 2.412719 2.584871 2.580039 2.581391 2.105080 2.058512 1.622388 1.825708 1.744308 1.750573 1.675507 1.715360 1.664516 1.663075 1.693318 1.552625 1.610619 1.354017 1.589016 1.561591 1.534146 1.476194 1.609612 1.438128 1.458860 1.406093 1.507651 1.391293 1.449463 1.483628 1.287100 1.569941 1.543267 2.037443 1.672904 1.434138 2.018673 1.485830 1.472850 1.468312 2.156852 2.156143 2.087345 2.008017 1.933985 2.124984 1.330211 2.311130 2.208131 2.027183 2.378758 1.737674 1.742800 1.606242 1.760923 1.825268 1.913544 1.798598 1.470829 1.780713 1.595960 1.908390 1.570878 1.751841 1.715793 1.667567 1.876422 2.032752 1.826624 1.674947 1.465851 1.980560 1.486873 1.575813 1.582053 1.929902 1.652669 1.865023 1.883436 1.599264 1.752678 1.901242 1.748968 1.552289 1.922722 1.445088 1.477611 1.442596 1.570027 1.444574 1.849074 1.565150 1.844096 1.897864 1.581718 1.560455 1.852936 1.700236 1.779294 1.636957 2.072844 1.924825 1.706986 1.965252 2.126704 1.761389 2.081093 1.969598 1.548904 1.786845 1.864108 2.129156 2.464079 2.027462 2.058361 2.261981 2.058413 1.930005 1.916160 2.028293 2.038959 2.828420 1.866309 2.186103 2.385745 1.877781 1.957859 2.146699 2.330217 2.546693 2.961878 2.507011 2.491380 2.469389 2.275385 2.408472 2.302544 2.633036 2.551881 2.664577 2.756807 2.408224 2.592072 2.593999 2.887407 2.692732 2.835700 2.892369 3.113363 2.695188 2.892879 2.691886 2.884577 2.927819 2.884074 2.818348 2.892442 2.843566 2.856859 2.708845 2.898644 2.775670 2.914049 2.862224 2.770201 2.793140 2.875117 2.737746 2.855978 2.769983 2.872544 2.918305 3.052239 2.723089 3.027205 3.076663 2.839220 3.251860 3.548016 3.093653 3.424542 3.780817 4.682653 5.010880 5.049932 4.985486 5.163192 57.409112 57.415506 57.400478 57.408648 57.409631 57.398774 57.402711 57.403630 57.389908 57.375877 57.397878 57.395958 57.381846 80.074380 80.067962 105.853354 105.847995 105.847755 105.842758 105.843669 9.837148297542D+02 PT4511.400S Thu Mar 1 13:01:50 2018 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 O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.229957 -0.407332 -0.463445 -0.428305 -0.228832 -0.196687 -0.028975 -0.158044 -0.203308 -0.164398 -0.070611 -0.403780 0.219437 -0.260113 0.109702 0.053764 -0.327855 -0.344626 -0.243355 -0.199978 0.285594 0.302759 0.300911 0.262271 0.224909 0.222180 0.345114 0.359996 0.316187 0.349547 0.269257 0.264253 0.237482 0.236238 0.00000 -14.07155 -14.00917 -10.01973 -10.00667 -9.98560 -9.98326 -9.98265 -9.97485 -9.96502 -9.95782 -9.93321 -9.92523 -9.92169 -9.92134 -9.91816 -0.98982 -0.96843 -0.95883 -0.95196 -0.94526 -0.91001 -0.84470 -0.78574 -0.72793 -0.71996 -0.70274 -0.69228 -0.64059 -0.61884 -0.60653 -0.57599 -0.55831 -0.55103 -0.51559 -0.50467 -0.50253 -0.48642 -0.47446 -0.46824 -0.45046 -0.43486 -0.43016 -0.42182 -0.41226 -0.40354 -0.39866 -0.39248 -0.38220 -0.37797 -0.36600 -0.35874 -0.34340 -0.34131 -0.33125 -0.33076 -0.32538 -0.31037 -0.29936 -0.29604 -0.27842 -0.26811 -0.25550 -0.24211 -0.23887 -0.23695 -0.22447 -0.22215 -0.21347 -0.08681 -0.07927 -0.02251 -0.00878 0.00291 0.01198 0.02576 0.05016 0.06439 0.07690 0.09415 0.09929 0.10217 0.11187 0.11415 0.11650 0.12354 0.12765 0.12951 0.13783 0.13918 0.15396 0.15727 0.16401 0.16866 0.17324 0.18233 0.19947 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41.48401 41.50252 41.53195 41.55251 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79791 -18.79509 -18.78769 -18.78001 -18.75171 -14.07155 -14.00917 -10.01973 -10.00667 -9.98560 -9.98326 -9.98265 -9.97485 -9.96502 -9.95782 -9.93321 -9.92523 -9.92169 -9.92134 -9.91816 -0.98982 -0.96843 -0.95883 -0.95196 -0.94526 -0.91001 -0.84470 -0.78574 -0.72793 -0.71996 -0.70274 -0.69228 -0.64059 -0.61884 -0.60653 -0.57599 -0.55831 -0.55103 -0.51559 -0.50467 -0.50253 -0.48642 -0.47446 -0.46824 -0.45046 -0.43486 -0.43016 -0.42182 -0.41226 -0.40354 -0.39866 -0.39248 -0.38220 -0.37797 -0.36600 -0.35874 -0.34340 -0.34131 -0.33125 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.13246 0.85926 0.95025 0.92522 1.12835 1.13565 1.12824 0.31341 0.31051 0.35485 1.13237 0.85941 0.94821 0.91508 1.23510 1.11452 1.08413 0.43733 0.39600 0.29707 1.13234 0.85947 0.94307 0.92056 1.29161 1.18054 0.96776 0.50194 0.45390 0.21836 1.13237 0.85949 0.94866 0.90460 1.13276 1.08274 1.21760 0.42498 0.29184 0.43123 1.13252 0.85918 0.97288 0.86399 1.30303 1.03516 1.03854 0.45499 0.31234 0.28880 1.15928 0.83089 0.83048 0.72139 0.96939 1.06279 1.03443 0.10078 0.28573 0.18570 1.15976 0.83027 0.88680 0.76002 0.91504 0.97830 1.03589 -0.11422 0.28551 0.28890 1.17446 0.81401 0.74411 0.55521 0.84283 0.79015 0.91489 0.04532 0.07588 0.19920 1.17446 0.81403 0.74481 0.57543 0.93978 0.84029 0.76505 0.20720 0.07225 0.03417 1.17447 0.81394 0.74866 0.59199 0.79298 0.85804 0.88003 0.02048 0.13864 0.13683 1.17447 0.81394 0.74946 0.55016 0.82358 0.89194 0.83133 0.04127 0.11708 0.06992 1.17441 0.81416 0.74384 0.63362 0.79874 0.92406 0.86361 0.09775 0.22884 0.11052 1.17451 0.81389 0.78906 0.22059 0.87956 0.80573 0.81042 0.05989 0.12213 0.09912 1.17444 0.81418 0.78435 0.45687 0.97651 0.78195 0.80980 0.13673 0.17820 0.17985 1.17429 0.81381 0.74884 0.48219 0.90850 0.84802 0.87267 -0.02137 0.06796 -0.01657 1.17439 0.81386 0.76429 0.40268 0.88856 0.83851 0.85004 -0.02433 0.12968 0.11325 1.17439 0.81400 0.75567 0.56347 0.90684 0.82979 0.87079 0.02754 0.19123 0.18855 1.17439 0.81402 0.75589 0.54524 0.90665 0.83212 0.87279 0.02779 0.21184 0.19532 1.17441 0.81414 0.75488 0.53962 0.93576 0.81789 0.85215 0.11772 0.12867 0.10477 1.17444 0.81413 0.75914 0.52692 0.93536 0.81502 0.84549 0.10886 0.14792 0.07636 0.51405 0.20846 0.51064 0.20574 0.50368 0.18941 0.51260 0.23994 0.51326 0.25824 0.51487 0.26940 0.48513 0.16344 0.48403 0.15555 0.50520 0.16492 0.48727 0.16592 0.50967 0.21820 0.51161 0.22643 0.51496 0.24943 0.51508 0.24975 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 O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.238185 -0.419222 -0.469543 -0.426266 -0.261437 -0.180856 -0.026263 -0.156062 -0.167480 -0.156059 -0.063144 -0.389550 0.225109 -0.292879 0.121654 0.049076 -0.322282 -0.336068 -0.240010 -0.203655 0.277491 0.283622 0.306912 0.247458 0.228492 0.215735 0.351426 0.360426 0.329881 0.346811 0.272133 0.261963 0.235604 0.235164 0.00000 -1.79276814e-01 -6.29955817e-01 6.83972901e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4557 -1.6012 1.7385 2.4070 -102.7316 -121.0928 -116.9856 -0.8817 -2.4615 3.0529 10.8717 -7.4894 -3.3823 -0.8817 -2.4615 3.0529 207.4483 -74.6999 27.1555 0.4822 -23.4801 6.8868 -17.3583 -6.0298 -4.8562 -0.0780 -6695.6568 -1031.1568 -832.1491 -92.6856 -185.3338 213.7856 112.3450 -156.7657 156.8606 -1228.2570 -1139.2469 -310.8884 -69.0632 38.3956 -9.7667 0 -988.1716816 7.728E-9 2.728E-5 8.0828521,-5.5682152,-2.5146369,-0.655518,-1.8300582,2.2697841 C01 [X(C13H14N2O5)] -0.1792768 -0.6299558 0.6839729 @ -0.000011765 -0.000032140 -0.000035029 -0.000047162 0.000076894 -0.000004745 -0.000008115 -0.000018601 -0.000014566 -0.000010596 0.000021224 -0.000015674 0.000001884 -0.000040107 0.000058583 -0.000085733 0.000028579 -0.000029604 -0.000024207 0.000022198 -0.000004943 0.000029438 -0.000108002 0.000028637 -0.000006103 0.000001286 -0.000000807 0.000105633 0.000021591 0.000046943 0.000022502 0.000023257 0.000017550 -0.000015856 -0.000024163 -0.000001043 0.000030027 0.000067405 -0.000074118 0.000030130 -0.000057711 0.000020069 -0.000002027 -0.000014610 0.000025049 0.000001536 -0.000005232 -0.000000459 -0.000003772 0.000005502 0.000002411 0.000000189 -0.000004861 -0.000006995 0.000001962 -0.000000791 0.000003867 0.000000402 -0.000004427 0.000004402 0.000004998 0.000011098 -0.000008607 0.000000767 0.000000664 -0.000000002 -0.000015317 0.000017093 0.000017020 -0.000001477 0.000004575 -0.000009074 0.000004304 0.000010233 -0.000008791 0.000006918 0.000011320 -0.000001360 0.000005700 -0.000007983 -0.000003105 -0.000010889 -0.000001324 0.000001776 -0.000008612 -0.000001726 -0.000003978 0.000005301 0.000004564 -0.000020992 0.000003917 0.000005890 0.000009787 -0.000005219 -0.000007845 -0.000001212 0.000002719 0.000002114 0.000008999 -0.000001477 -0.000005963 0.000000011 264.1494999999998 AuxInfo=1/0/N:19,20,17,18,12,14,15,16,11,9,8,13,10,7,6,4,3,2,5,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,12.3,14.2,19.1/rA:34OOOOO1NN2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s6s8;s1s9;s4s11;s5s6;s6s7;s13;s7s15;s15;s16;s17;s18s19;s8;s9;s10;s11;s12;s12;s2;s3;s14;s4;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000268423 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H14N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1494999999998 0 1 AuxInfo=1/0/N:19,20,17,18,12,14,15,16,11,9,8,13,10,7,6,4,3,2,5,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,12.3,14.2,19.1/rA:34OOOOO1NN2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s6s8;s1s9;s4s11;s5s6;s6s7;s13;s7s15;s15;s16;s17;s18s19;s8;s9;s10;s11;s12;s12;s2;s3;s14;s4;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12281.inp" -scrdir="/scratch/" chk=000268423-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 000268423 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000327 0.000082 0.058805 0.018859 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.355160e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1570.4259277148 228 536 228 73 73 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 34 34 34 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 0 264.1494999999998 AuxInfo=1/0/N:19,20,17,18,12,14,15,16,11,9,8,13,10,7,6,4,3,2,5,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,12.3,14.2,19.1/rA:34OOOOO1NN2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s6s8;s1s9;s4s11;s5s6;s6s7;s13;s7s15;s15;s16;s17;s18s19;s8;s9;s10;s11;s12;s12;s2;s3;s14;s4;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.124207 0.000000 3.469440 3.703641 0.000000 3.748087 4.804569 3.564769 0.000000 3.565450 4.642437 5.907339 7.300327 0.000000 2.462624 3.746543 3.687312 5.711731 2.360323 0.000000 4.417174 5.750043 4.159246 6.820194 4.185633 2.419283 0.000000 2.384791 1.465772 2.538817 4.397664 4.116325 2.581221 4.367360 0.000000 2.438789 2.499299 1.471522 3.011295 5.229076 3.361215 4.662783 1.566063 0.000000 1.476037 2.472799 3.364030 4.784572 2.763310 1.482142 3.765665 1.550819 2.477049 0.000000 1.490916 3.352931 2.424833 2.475220 4.904225 3.247037 4.636298 2.470732 1.548569 2.410932 0.000000 2.436125 4.042104 3.550407 1.467434 5.992958 4.671608 6.121230 3.631813 2.597439 3.655141 1.537424 0.000000 3.371532 4.672818 5.131815 6.939998 1.265587 1.445244 2.921722 3.781168 4.736231 2.486053 4.470116 5.760982 0.000000 3.229739 4.481032 3.141229 5.724067 3.635533 1.405467 1.319390 3.079956 3.409487 2.529951 3.445157 4.965299 2.485487 0.000000 4.589987 5.995167 5.856229 7.946212 2.432650 2.447535 2.488537 4.961579 5.775897 3.800119 5.507093 6.862114 1.473617 2.778914 0.000000 4.980000 6.410490 5.434066 7.862791 3.701397 2.780001 1.411621 5.164074 5.715017 4.260880 5.543905 6.982744 2.518189 2.333590 1.432878 0.000000 5.730194 7.110091 7.269281 9.219807 2.912620 3.763701 3.776063 6.218060 7.121994 4.984666 6.783909 8.058661 2.502782 4.197526 1.419714 2.472445 0.000000 6.349853 7.803416 6.595571 9.085613 4.891821 4.201347 2.436820 6.544546 7.032411 5.681897 6.850891 8.269674 3.813564 3.625044 2.462959 1.421464 2.841513 0.000000 6.936458 8.369938 8.154715 10.263055 4.315109 4.891465 4.251705 7.386335 8.197532 6.225912 7.869353 9.177598 3.790146 5.014312 2.444908 2.840391 1.404481 2.456917 0.000000 7.198209 8.670558 7.858803 10.199397 5.131149 5.063019 3.725000 7.522769 8.155029 6.514727 7.894740 9.267684 4.299130 4.781261 2.825518 2.448035 2.450032 1.404893 1.424035 0.000000 3.338396 2.044631 2.637737 5.231418 4.368288 2.729715 4.103961 1.101012 2.233000 2.229712 3.362462 4.621077 3.885501 2.959873 4.873867 4.934744 6.136004 6.239199 7.208948 7.249657 0.000000 3.171287 2.503244 2.125789 2.715699 6.077225 4.387948 5.748914 2.194790 1.105738 3.325467 2.214833 2.631631 5.714779 4.501263 6.825286 6.806820 8.147800 8.126110 9.258725 9.245585 2.831298 0.000000 2.072640 2.545967 4.404772 5.536259 2.186227 2.061478 4.476368 2.216754 3.387807 1.101971 3.293303 4.292309 2.435728 3.368609 3.897160 4.681446 4.853527 6.079917 6.197853 6.714706 2.818480 4.058808 0.000000 2.136486 4.287458 2.349561 2.791271 5.185286 3.299641 4.112304 3.164353 2.167799 2.951832 1.109568 2.188622 4.529175 3.111358 5.309390 5.111365 6.615602 6.306073 7.558259 7.420817 3.838883 2.965262 3.941158 0.000000 2.684137 4.891830 4.390638 2.143938 6.073892 4.979640 6.370195 4.438137 3.543071 4.108376 2.179669 1.107985 5.894514 5.321407 6.928312 7.103440 8.027933 8.333254 9.116430 9.249312 5.445011 3.719286 4.655235 2.517987 0.000000 2.672890 3.591791 4.087548 2.052109 6.040567 5.000513 6.751160 3.599448 2.856091 3.745464 2.182025 1.102511 6.008158 5.514063 7.254283 7.537119 8.397058 8.885590 9.607279 9.821559 4.650354 2.608790 4.155926 3.103729 1.793707 0.000000 2.811046 0.992888 4.127455 4.462000 4.665013 4.017636 6.183979 2.021465 2.729988 2.574876 3.170085 3.553411 4.853430 4.887392 6.258923 6.782192 7.319482 8.199706 8.631850 9.016297 2.877190 2.638904 2.501207 4.220579 4.312358 2.921484 0.000000 4.297154 3.850751 0.989391 4.098957 6.543127 4.360477 4.730990 2.891953 2.034147 4.014233 3.289220 4.273534 5.784756 3.790713 6.488245 6.024659 7.894660 7.137639 8.754182 8.418597 2.722377 2.311438 4.977764 3.322842 5.204823 4.673957 4.419438 0.000000 3.204600 4.207920 2.098796 4.982350 4.487281 2.129447 2.081561 2.743540 2.666436 2.695274 2.943755 4.451529 3.448615 1.096558 3.874856 3.336575 5.293841 4.515176 6.087659 5.760848 2.625314 3.724813 3.714578 2.559674 4.957917 5.055424 4.658384 2.756039 0.000000 4.050764 5.439276 3.498607 0.990823 7.537738 5.790788 6.562945 4.796324 3.321732 5.088995 2.685777 2.026073 7.038179 5.595370 7.893267 7.658350 9.184569 8.789773 10.127955 9.947356 5.536755 3.251489 5.949270 2.586791 2.423322 2.887872 5.191307 4.093433 4.817349 0.000000 5.823477 7.102394 7.767642 9.471911 2.584501 4.111134 4.649643 6.401976 7.422015 5.097000 7.040748 8.212537 2.688329 4.840366 2.164930 3.452547 1.094810 3.936001 2.188967 3.455184 6.411509 8.386306 4.733238 7.017314 8.147366 8.429561 7.222898 8.400930 5.915447 9.533081 0.000000 6.869424 8.292876 6.620459 9.241966 5.833416 4.804707 2.626693 6.955855 7.271297 6.258059 7.156830 8.578106 4.678648 3.939009 3.443616 2.162985 3.935239 1.094001 3.460485 2.190289 6.586880 8.351044 6.793781 6.495649 8.675358 9.275927 8.739484 7.103599 4.635843 8.852309 5.029498 0.000000 7.842238 9.254592 9.225180 11.247273 4.991016 5.876612 5.346533 8.348936 9.214046 7.148337 8.850844 10.114823 4.671774 6.088623 3.439169 3.935333 2.171118 3.444576 1.094986 2.186342 8.185150 10.262059 7.013165 8.569754 10.005196 10.507781 9.483713 9.825363 7.168599 11.130431 2.530432 4.364260 0.000000 8.249612 9.732305 8.762387 11.146680 6.206588 6.129164 4.603149 8.562916 9.149210 7.590469 8.892549 10.260632 5.394642 5.750144 3.921038 3.440267 3.438727 2.168358 2.184672 1.095540 8.250065 10.243109 7.809038 8.357104 10.219943 10.853520 10.096752 9.295602 6.677028 10.841350 4.360223 2.527733 2.511765 0.000000 C13H14N2O5 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 0 264.1494999999998 AuxInfo=1/0/N:19,20,17,18,12,14,15,16,11,9,8,13,10,7,6,4,3,2,5,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,12.3,14.2,19.1/rA:34OOOOO1NN2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s6s8;s1s9;s4s11;s5s6;s6s7;s13;s7s15;s15;s16;s17;s18s19;s8;s9;s10;s11;s12;s12;s2;s3;s14;s4;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7631742 0.1791289 0.1666174 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= 11026 NPrTT= 57078 LenC2= 9635 LenP2D= 31325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.26D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 221 221 221 221 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -987.824838816890 -987.547699671971 0.277139144920 -988.064138845939 -0.516439173968 -988.124053799385 -0.059914953446 -988.164766552973 -0.040712753589 -988.170280559207 -0.005514006234 -988.171666533910 -0.001385974704 -988.171711664679 -0.000045130768 -988.171728371131 -0.000016706452 -988.171673008630 0.000055362500 -988.171672225126 0.000000783504 -988.171673534969 -0.000001309843 -988.171673651400 -0.000000116431 -988.171673714895 -0.000000063495 -988.171673717332 -0.000000002437 -988.171673717478 -0.000000000146 -988.171673717551 -0.000000000074 -988.171673717546 0.000000000005 -988.171673718 18 9.837148854209e+02 -5.451611127648e+03 1.909298640795e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789242. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 4.79D+02 1.37D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 1.72D+02 2.09D+00. 102 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 8.48D-01 9.46D-02. 102 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 7.30D-04 2.37D-03. 84 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 1.23D-07 5.52D-05. 14 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 1.53D-11 3.85D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 2.49D-15 4.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 508 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.638 -8.991 164.706 -11.253 -11.460 104.005 417.230 -26.521 377.322 -30.331 -41.617 170.644 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2683.700S Thu Mar 1 13:13:08 2018 -18.79793 -18.79508 -18.78769 -18.78001 -18.75171 -14.07154 -14.00917 -10.01972 -10.00667 -9.98560 -9.98327 -9.98266 -9.97484 -9.96501 -9.95783 -9.93321 -9.92523 -9.92169 -9.92134 -9.91816 -0.98982 -0.96844 -0.95883 -0.95195 -0.94526 -0.91001 -0.84470 -0.78574 -0.72793 -0.71996 -0.70274 -0.69228 -0.64059 -0.61884 -0.60653 -0.57599 -0.55831 -0.55103 -0.51559 -0.50467 -0.50253 -0.48642 -0.47446 -0.46824 -0.45045 -0.43486 -0.43016 -0.42182 -0.41226 -0.40354 -0.39866 -0.39248 -0.38220 -0.37796 -0.36600 -0.35874 -0.34340 -0.34131 -0.33125 -0.33076 -0.32538 -0.31037 -0.29936 -0.29604 -0.27843 -0.26812 -0.25550 -0.24211 -0.23887 -0.23695 -0.22447 -0.22215 -0.21347 -0.08681 -0.07927 -0.02251 -0.00881 0.00292 0.01198 0.02575 0.05018 0.06439 0.07689 0.09415 0.09929 0.10217 0.11189 0.11416 0.11650 0.12353 0.12765 0.12951 0.13784 0.13917 0.15396 0.15727 0.16402 0.16867 0.17323 0.18235 0.19947 0.20479 0.20808 0.21927 0.22518 0.23377 0.24242 0.24299 0.24658 0.26349 0.27269 0.27510 0.28381 0.28943 0.30385 0.30787 0.31547 0.31643 0.32593 0.33180 0.33306 0.33991 0.34845 0.35287 0.35502 0.35700 0.36654 0.36931 0.37698 0.38560 0.39286 0.40127 0.40480 0.40657 0.41899 0.42455 0.43495 0.43931 0.44998 0.47374 0.48155 0.50091 0.50737 0.51995 0.52816 0.54083 0.56630 0.58636 0.59096 0.60363 0.60808 0.61240 0.62174 0.64544 0.65244 0.66892 0.67388 0.68699 0.70623 0.71671 0.74707 0.75880 0.78110 0.78517 0.80360 0.81613 0.82291 0.83607 0.85059 0.85718 0.88015 0.88627 0.90286 0.90878 0.92273 0.94397 0.95416 0.96159 0.97182 0.98999 1.00613 1.00980 1.01879 1.03064 1.04723 1.05436 1.08209 1.10017 1.12008 1.12800 1.14170 1.14356 1.14556 1.20545 1.21139 1.23891 1.28956 1.30439 1.33792 1.41292 1.44432 1.48121 1.55385 1.61520 1.68590 1.70502 1.73170 1.79896 22.28664 22.41151 22.46256 22.49371 22.49993 22.54485 22.56464 22.58902 22.60263 22.63088 22.66587 22.67843 22.76490 31.48421 31.54286 41.44905 41.48400 41.50251 41.53196 41.55251 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 O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.238232 -0.419133 -0.469399 -0.426219 -0.261484 -0.181022 -0.026301 -0.156609 -0.167946 -0.155677 -0.062817 -0.389537 0.225293 -0.292845 0.121681 0.049175 -0.322292 -0.336098 -0.239994 -0.203681 0.277566 0.283799 0.306834 0.247365 0.228485 0.215741 0.351452 0.360441 0.329799 0.346812 0.272125 0.261962 0.235595 0.235160 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O N N C C C C C C C C C C C C C -0.238232 -0.067680 -0.108958 -0.079406 -0.261484 -0.181022 -0.026301 0.120957 0.115853 0.151157 0.184548 0.054689 0.225293 0.036955 0.121681 0.049175 -0.050167 -0.074136 -0.004399 0.031479 0.00000 -1.49965072e-01 -9.24640243e-01 1.38652265e-01 2.49637937e+02 -8.99125009e+00 1.64705773e+02 -1.12529982e+01 -1.14603947e+01 1.04005199e+02 -5.4911 0.0006 0.0006 0.0007 5.1845 11.8729 24.0280 41.2237 55.9900 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5953 41.1496 55.9735 91.0870 96.2687 115.6824 131.7722 149.4515 190.6202 207.0288 233.2740 247.7954 271.8440 303.1752 309.5691 342.0903 364.1857 372.0277 386.9423 416.1756 425.9525 443.5868 485.2197 493.0522 521.1196 530.3944 558.1813 601.4317 610.3176 639.8895 689.6049 713.7467 754.8168 777.5365 785.7371 795.8551 835.5205 854.1680 886.2067 898.5817 917.3970 948.4782 961.1391 968.9646 970.0174 981.9062 991.6822 1004.6493 1005.8517 1021.5187 1038.4755 1045.7634 1089.9430 1104.2079 1122.4489 1134.6984 1148.7184 1175.5253 1199.3089 1212.2472 1217.4874 1224.4947 1243.9612 1257.9265 1279.0111 1281.8350 1301.7459 1317.0416 1342.8058 1356.1064 1367.1948 1386.7993 1394.0727 1408.9049 1432.6137 1452.8360 1459.2673 1474.8496 1552.6033 1565.2116 1612.7418 1620.8582 2983.1049 2995.6723 3032.4235 3078.2821 3087.1480 3089.2368 3109.2395 3136.4478 3151.1094 3166.1460 3175.6028 3536.4755 3563.0708 3583.9491 5.7660 6.2350 6.4771 3.8052 5.1963 5.5586 5.4538 4.9357 6.3681 5.2878 4.7636 4.8139 3.7935 2.5479 1.9776 1.2811 1.1613 3.2170 4.9047 3.9840 3.1804 4.0357 5.7100 5.9693 6.0998 5.5444 9.4187 3.8935 6.8870 5.6802 4.4813 6.1064 6.5336 6.2259 1.5414 3.5206 4.7607 2.5530 4.8922 1.5081 3.7231 4.1800 3.6883 2.8372 1.6845 1.3828 3.9811 1.3399 5.4436 2.3506 2.7591 1.9776 2.6749 1.7380 1.9325 1.2513 2.0958 1.3582 1.6872 1.6929 1.3615 2.1640 2.2201 1.2821 1.5466 1.6242 1.3973 1.3149 1.2793 1.2100 1.2629 5.1556 1.5192 1.3903 1.6059 2.1526 2.6460 1.0862 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