Gaussian 09 GINC-KIMIK2077 CBGUSER 000235308 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 220.1366999999999 0 1 AuxInfo=1/0/N:17,16,12,15,6,7,13,8,5,14,9,10,11,2,3,4,1/CRV:3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:31OO1O1OCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s2s7s9;s1s3s5;s8;s9;s4s13;s12s14;s1;s4;s5;s6;s6;s7;s7;s12;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13200.inp" -scrdir="/scratch/" chk=000235308.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 000235308 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 16 16 16 16 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 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 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 (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 1 1 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 12 12 13 13 14 15 16 16 16 17 17 17 11 16 10 11 14 17 6 7 11 18 8 19 20 10 21 22 9 12 10 13 15 23 14 24 15 25 26 27 28 29 30 31 1.3808 1.4526 1.212 1.2051 1.3779 1.4475 1.5376 1.5286 1.5242 1.1235 1.5009 1.1125 1.1118 1.5176 1.1115 1.1166 1.4111 1.3984 1.4963 1.3923 1.3995 1.0899 1.411 1.0939 1.3991 1.0856 1.0943 1.0954 1.0945 1.0935 1.0986 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 14 6 6 6 7 7 11 5 5 5 8 8 19 5 5 5 10 10 21 6 6 9 8 8 10 2 2 7 1 1 3 8 8 15 9 9 14 4 4 13 12 12 14 1 1 1 26 26 27 4 4 4 29 29 30 1 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 17 7 11 18 11 18 18 8 19 20 19 20 20 10 21 22 21 22 22 9 12 12 10 13 13 7 9 9 3 5 5 15 23 23 14 24 24 13 15 15 14 25 25 26 27 28 27 28 28 29 30 31 30 31 31 116.714 117.7703 111.9362 110.3285 108.5664 110.2005 108.8879 106.7592 112.0473 109.2316 109.3975 111.0431 109.1518 105.7667 115.5651 110.06 110.3939 107.8558 107.6567 104.7136 119.8811 120.5755 119.5392 120.9273 120.5566 118.5153 119.804 121.9488 118.2335 121.7734 108.3015 129.8751 120.8987 120.0419 119.0592 118.8049 121.0193 120.1755 112.5908 125.9123 121.4967 118.7035 119.7865 121.5099 108.7476 110.2351 102.7681 110.666 112.0703 112.0415 110.4184 101.6014 110.4314 110.9114 112.1166 110.8922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 11 11 11 17 17 14 14 14 7 7 7 11 11 11 18 18 18 6 6 6 11 11 11 18 18 18 6 6 7 7 18 18 5 5 19 19 20 20 5 5 21 21 22 22 6 6 12 12 6 6 9 9 8 8 13 13 8 8 10 10 8 8 23 23 9 9 24 24 4 4 13 13 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 11 11 16 16 16 14 14 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 15 3 5 26 27 28 13 15 29 30 31 8 19 20 8 19 20 8 19 20 10 21 22 10 21 22 10 21 22 1 3 1 3 1 3 9 12 9 12 9 12 2 9 2 9 2 9 10 13 10 13 15 23 15 23 2 7 2 7 14 24 14 24 14 25 14 25 4 15 4 15 12 25 12 25 2.8075 -179.5273 73.0063 -48.4818 -168.0618 -179.6013 0.5715 -62.5519 179.7236 62.0157 -53.5667 -177.0419 67.6218 69.5391 -53.9361 -169.2725 -173.7928 62.732 -52.6044 41.1222 -81.3259 163.5722 -82.0559 155.496 40.3941 161.1605 38.7125 -76.3894 59.1519 -123.4347 -176.7362 0.6772 -58.6346 118.7787 33.8577 -146.9007 156.3085 -24.4499 -87.4722 91.7694 172.9289 -8.3909 -63.4584 115.2218 49.0348 -132.285 -0.2462 179.4267 -179.4957 0.1772 -179.4117 0.779 -0.1676 -179.9768 165.3945 -13.2559 -14.285 167.0647 -0.0111 -179.8101 179.6695 -0.1294 -0.0084 -179.888 179.8027 -0.0769 179.9941 -0.1699 -0.2052 179.6307 179.9927 -0.1299 0.1797 -179.9429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 186 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7740 LenP2D= 25799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.77D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00178 0.00460 0.00597 0.01062 0.01137 0.01390 0.01712 0.01949 0.01985 0.02014 0.02042 0.02075 0.02093 0.02103 0.02116 0.02638 0.03418 0.03865 0.04006 0.04712 0.04939 0.05495 0.05676 0.06260 0.08970 0.09304 0.09649 0.09901 0.10172 0.10536 0.10557 0.10611 0.15001 0.15535 0.15869 0.15998 0.16001 0.16005 0.16023 0.16033 0.16100 0.16642 0.17175 0.20616 0.22339 0.23407 0.23639 0.24524 0.24717 0.24956 0.25175 0.25463 0.26446 0.27059 0.27745 0.28868 0.29870 0.29940 0.31300 0.31455 0.31884 0.32240 0.32361 0.32437 0.32617 0.33836 0.34216 0.34293 0.34336 0.34376 0.34410 0.34674 0.34851 0.35446 0.37860 0.39508 0.40023 0.41283 0.43889 0.44821 0.45513 0.47028 0.49591 0.50961 0.80407 1.01083 RFO step: Lambda=-2.08842268D-08. 1 2 0.00070189 0.00000021 0.00000020 0.00000013 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 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 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 2.64328 2.80370 2.38867 2.36327 2.65032 2.76789 2.93459 2.91574 2.89494 2.09415 2.87387 2.08426 2.09733 2.89701 2.09706 2.08401 2.70195 2.66682 2.83473 2.67107 2.67000 2.07230 2.66627 2.06769 2.68347 2.06782 2.08384 2.08429 2.07662 2.09332 2.07800 2.09329 2.01616 2.05265 1.92486 1.95269 1.88664 1.93458 1.90993 1.85282 1.94622 1.92019 1.87781 1.92946 1.91812 1.86977 1.99184 1.89722 1.95461 1.86948 1.87491 1.87026 2.10552 2.11486 2.06268 2.11256 2.10432 2.06629 2.10129 2.12548 2.05596 2.14230 1.93178 2.20875 2.12409 2.08161 2.07748 2.10006 2.08304 2.10008 2.01921 2.17367 2.09030 2.08490 2.08416 2.11411 1.92198 1.92394 1.82950 1.90433 1.94218 1.94116 1.94427 1.83316 1.94416 1.91375 1.91326 1.91366 0.01273 3.12743 1.04838 -1.05371 3.13902 3.14148 -0.00124 -1.07125 3.14140 1.07102 -0.95820 -3.10557 1.14634 1.20367 -0.94371 -2.97498 -3.04559 1.09022 -0.94105 0.89773 -1.18746 3.03268 -1.27457 2.92343 0.86038 2.97096 0.88577 -1.17728 0.93330 -2.23645 3.08970 -0.08006 -1.12098 1.99245 0.53446 -2.62417 2.67654 -0.48209 -1.54629 1.57827 2.78190 -0.39161 -1.40052 1.70915 0.60389 -2.56962 -0.01445 3.11982 -3.13951 -0.00524 -3.11852 0.02652 0.00644 -3.13170 3.04396 -0.06525 -0.09047 3.08351 0.00107 -3.14053 3.13553 -0.00607 -0.00342 -3.13892 3.13474 -0.00077 -3.14059 0.00207 0.00100 -3.13951 -3.14136 -0.00596 -0.00095 3.13445 -0.00007 0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -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 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00004 -0.00001 -0.00007 -0.00005 0.00005 0.00007 0.00001 0.00000 0.00004 0.00000 -0.00003 0.00003 -0.00004 0.00002 0.00015 -0.00100 -0.00101 -0.00095 0.00006 0.00002 0.00008 0.00009 0.00012 -0.00045 -0.00054 -0.00049 -0.00053 -0.00061 -0.00056 -0.00040 -0.00048 -0.00043 -0.00022 -0.00022 -0.00017 -0.00010 -0.00010 -0.00005 -0.00033 -0.00034 -0.00028 0.00026 0.00039 0.00005 0.00018 0.00023 0.00037 0.00081 0.00077 0.00087 0.00083 0.00095 0.00091 0.00047 0.00051 0.00046 0.00050 0.00034 0.00037 -0.00043 -0.00016 -0.00039 -0.00012 0.00012 0.00011 0.00008 0.00007 -0.00024 -0.00027 -0.00050 -0.00054 0.00005 -0.00002 0.00031 0.00024 0.00003 0.00009 0.00004 0.00011 0.00003 0.00006 0.00010 0.00014 -0.00006 -0.00012 -0.00010 -0.00016 -0.00003 0.00002 -0.00005 0.00002 0.00001 0.00000 0.00001 0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00008 -0.00004 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00004 0.00000 -0.00002 0.00003 0.00004 -0.00002 -0.00002 0.00000 0.00006 -0.00005 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00002 0.00001 -0.00003 0.00006 -0.00002 -0.00004 0.00005 -0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00003 0.00005 -0.00008 -0.00003 0.00007 -0.00004 0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00020 -0.00022 -0.00020 0.00004 -0.00002 0.00007 0.00007 0.00006 -0.00004 -0.00007 -0.00007 -0.00001 -0.00003 -0.00004 -0.00003 -0.00006 -0.00006 -0.00003 -0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00027 0.00028 0.00028 0.00029 0.00026 0.00027 0.00008 0.00015 0.00015 0.00021 0.00015 0.00021 -0.00001 0.00008 -0.00004 0.00004 -0.00004 0.00004 -0.00004 -0.00003 -0.00010 -0.00009 0.00001 -0.00001 0.00007 0.00006 0.00004 -0.00005 0.00003 -0.00006 0.00003 0.00001 0.00004 0.00003 0.00001 0.00000 0.00002 0.00002 0.00000 0.00005 0.00001 0.00007 -0.00001 0.00000 -0.00007 -0.00006 -0.00020 0.00006 -0.00003 -0.00002 -0.00001 -0.00001 0.00011 -0.00002 -0.00004 -0.00002 -0.00005 0.00000 0.00001 0.00005 0.00002 0.00001 0.00005 -0.00005 -0.00003 -0.00004 0.00005 -0.00001 0.00005 0.00000 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00013 -0.00019 -0.00004 -0.00001 0.00010 0.00004 0.00011 -0.00006 0.00009 -0.00017 0.00006 0.00006 0.00000 0.00012 -0.00007 0.00010 -0.00003 -0.00006 -0.00007 -0.00012 0.00009 0.00003 -0.00003 -0.00001 0.00004 -0.00005 0.00001 0.00004 0.00011 -0.00003 -0.00007 -0.00003 0.00000 0.00002 -0.00001 0.00006 -0.00004 -0.00005 0.00005 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00008 -0.00006 0.00007 0.00007 0.00001 0.00000 0.00003 0.00001 -0.00003 0.00002 -0.00004 0.00002 0.00015 -0.00120 -0.00122 -0.00116 0.00009 -0.00001 0.00015 0.00016 0.00018 -0.00050 -0.00061 -0.00056 -0.00054 -0.00065 -0.00060 -0.00043 -0.00054 -0.00050 -0.00025 -0.00023 -0.00015 -0.00013 -0.00011 -0.00004 -0.00035 -0.00033 -0.00026 0.00053 0.00067 0.00033 0.00047 0.00049 0.00064 0.00089 0.00092 0.00102 0.00104 0.00109 0.00112 0.00046 0.00058 0.00042 0.00054 0.00029 0.00042 -0.00047 -0.00018 -0.00049 -0.00021 0.00013 0.00010 0.00015 0.00012 -0.00020 -0.00032 -0.00047 -0.00060 0.00008 -0.00001 0.00035 0.00026 0.00004 0.00009 0.00007 0.00012 0.00002 0.00012 0.00011 0.00021 -0.00007 -0.00013 -0.00017 -0.00023 2.64308 2.80376 2.38863 2.36325 2.65031 2.76787 2.93470 2.91571 2.89490 2.09413 2.87382 2.08426 2.09734 2.89706 2.09708 2.08402 2.70200 2.66677 2.83470 2.67102 2.67005 2.07229 2.66633 2.06769 2.68343 2.06781 2.08383 2.08429 2.07661 2.09332 2.07801 2.09329 2.01619 2.05278 1.92468 1.95265 1.88663 1.93468 1.90997 1.85293 1.94616 1.92029 1.87765 1.92953 1.91818 1.86977 1.99196 1.89715 1.95472 1.86945 1.87485 1.87019 2.10540 2.11496 2.06271 2.11252 2.10431 2.06633 2.10124 2.12550 2.05600 2.14241 1.93175 2.20868 2.12406 2.08161 2.07750 2.10005 2.08310 2.10004 2.01916 2.17372 2.09031 2.08492 2.08417 2.11409 1.92196 1.92386 1.82944 1.90441 1.94225 1.94117 1.94427 1.83320 1.94417 1.91372 1.91328 1.91362 0.01275 3.12758 1.04718 -1.05493 3.13787 3.14158 -0.00125 -1.07110 3.14156 1.07120 -0.95869 -3.10618 1.14578 1.20313 -0.94436 -2.97558 -3.04602 1.08968 -0.94154 0.89748 -1.18769 3.03253 -1.27470 2.92331 0.86034 2.97061 0.88544 -1.17753 0.93383 -2.23578 3.09003 -0.07959 -1.12049 1.99308 0.53535 -2.62325 2.67755 -0.48105 -1.54519 1.57939 2.78236 -0.39103 -1.40010 1.70970 0.60418 -2.56920 -0.01492 3.11963 -3.14000 -0.00545 -3.11840 0.02661 0.00659 -3.13158 3.04376 -0.06557 -0.09094 3.08292 0.00115 -3.14054 3.13588 -0.00580 -0.00338 -3.13883 3.13481 -0.00065 -3.14057 0.00219 0.00111 -3.13931 -3.14144 -0.00609 -0.00112 3.13423 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000008 0.002935 0.000702 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.114116e-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 1 1 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 12 12 13 13 14 15 16 16 16 17 17 17 11 16 10 11 14 17 6 7 11 18 8 19 20 10 21 22 9 12 10 13 15 23 14 24 15 25 26 27 28 29 30 31 1.3988 1.4837 1.264 1.2506 1.4025 1.4647 1.5529 1.5429 1.5319 1.1082 1.5208 1.1029 1.1099 1.533 1.1097 1.1028 1.4298 1.4112 1.5001 1.4135 1.4129 1.0966 1.4109 1.0942 1.42 1.0942 1.1027 1.103 1.0989 1.1077 1.0996 1.1077 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 14 6 6 6 7 7 11 5 5 5 8 8 19 5 5 5 10 10 21 6 6 9 8 8 10 2 2 7 1 1 3 8 8 15 9 9 14 4 4 13 12 12 14 1 1 1 26 26 27 4 4 4 29 29 30 1 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 17 7 11 18 11 18 18 8 19 20 19 20 20 10 21 22 21 22 22 9 12 12 10 13 13 7 9 9 3 5 5 15 23 23 14 24 24 13 15 15 14 25 25 26 27 28 27 28 28 29 30 31 30 31 31 115.5172 117.6084 110.2865 111.881 108.0966 110.8434 109.4309 106.1589 111.51 110.019 107.5907 110.5501 109.9 107.1302 114.124 108.7029 111.9911 107.1134 107.4245 107.1581 120.6373 121.1728 118.183 121.0406 120.5686 118.3895 120.3949 121.7812 117.7977 122.7448 110.6826 126.5522 121.7015 119.2675 119.0307 120.3244 119.3496 120.326 115.6924 124.5423 119.7653 119.4562 119.4134 121.1295 110.1214 110.2339 104.8226 109.1102 111.2785 111.2204 111.3987 105.0325 111.392 109.6497 109.622 109.6445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 11 11 11 17 17 14 14 14 7 7 7 11 11 11 18 18 18 6 6 6 11 11 11 18 18 18 6 6 7 7 18 18 5 5 19 19 20 20 5 5 21 21 22 22 6 6 12 12 6 6 9 9 8 8 13 13 8 8 10 10 8 8 23 23 9 9 24 24 4 4 13 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 11 11 16 16 16 14 14 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 3 5 26 27 28 13 15 29 30 31 8 19 20 8 19 20 8 19 20 10 21 22 10 21 22 10 21 22 1 3 1 3 1 3 9 12 9 12 9 12 2 9 2 9 2 9 10 13 10 13 15 23 15 23 2 7 2 7 14 24 14 24 14 25 14 25 4 15 4 15 12 25 12 0.7296 179.1884 60.0676 -60.3729 179.8527 179.9938 -0.0711 -61.3779 179.9888 61.3651 -54.9006 -177.9362 65.6805 68.9651 -54.0705 -170.4539 -174.4992 62.4652 -53.9181 51.4362 -68.0362 173.7599 -73.0275 167.5001 49.2962 170.2234 50.7511 -67.4529 53.4743 -128.1394 177.0268 -4.5869 -64.2275 114.1588 30.6222 -150.3537 153.3542 -27.6218 -88.5958 90.4282 159.3912 -22.4376 -80.2439 97.9274 34.6005 -147.2282 -0.8281 178.7523 -179.8807 -0.3003 -178.6782 1.5193 0.3691 -179.4334 174.4058 -3.7385 -5.1835 176.6722 0.0615 -179.9389 179.6528 -0.3475 -0.1957 -179.8471 179.6073 -0.0442 -179.9428 0.1188 0.0575 -179.8809 -179.9869 -0.3417 -0.0543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.1366999999999 AuxInfo=1/0/N:17,16,12,15,6,7,13,8,5,14,9,10,11,2,3,4,1/CRV:3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:31OO1O1OCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s2s7s9;s1s3s5;s8;s9;s4s13;s12s14;s1;s4;s5;s6;s6;s7;s7;s12;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.599578 0.000000 2.260817 4.191763 0.000000 7.112552 4.976826 6.418031 0.000000 2.356216 3.689514 2.476021 6.370428 0.000000 2.840597 4.119033 3.523903 5.661247 1.537567 0.000000 3.702810 2.366514 2.870335 6.144976 1.528646 2.541056 0.000000 3.609932 3.623257 3.729102 4.161373 2.519797 1.500912 2.956801 0.000000 4.341085 2.372109 3.664608 3.609639 2.892492 2.520787 2.586589 1.411126 0.000000 4.493185 1.211964 3.388228 4.800476 2.577236 2.927954 1.517613 2.529915 1.496278 0.000000 1.380826 4.307441 1.205078 6.458511 1.524223 2.513106 2.503825 3.083421 3.405901 3.274537 0.000000 4.249371 4.788856 4.678156 3.712547 3.759823 2.518668 4.350820 1.398433 2.427489 3.805974 4.065191 0.000000 5.435483 2.822891 4.566454 2.320178 4.250778 3.803922 3.842028 2.434669 1.392339 2.483262 4.539661 2.808487 0.000000 5.861684 4.226931 5.361937 1.377914 5.073099 4.290536 4.991624 2.789670 2.413012 3.777954 5.243726 2.407626 1.410978 0.000000 5.368141 5.047019 5.426283 2.473376 4.894785 3.809577 5.213119 2.433947 2.812930 4.309083 5.063875 1.399463 2.451735 1.399084 0.000000 1.452580 6.597104 2.682893 7.655110 3.720943 4.190104 4.912429 4.697670 5.343467 5.571595 2.412468 5.104492 6.235283 6.529427 6.035218 0.000000 7.915647 6.397624 7.476316 1.447468 7.439581 6.560451 7.400985 5.082887 4.827442 6.134426 7.457888 4.273613 3.661269 2.419170 2.876771 8.341198 0.000000 2.571864 4.513093 3.136757 7.453724 1.123544 2.174065 2.170502 3.472882 3.952671 3.499658 2.138509 4.631806 5.331905 6.137237 5.864782 3.952321 8.495954 0.000000 2.449343 5.180387 3.818825 6.178531 2.174558 1.112523 3.495011 2.165547 3.417547 3.974231 2.701979 2.659473 4.576969 4.808002 4.044210 3.708660 6.896472 2.515588 0.000000 3.781871 4.338127 4.484033 6.109277 2.176177 1.111812 2.849219 2.140980 3.014123 3.265221 3.467535 3.044957 4.264892 4.766812 4.293769 5.183583 7.001049 2.450656 1.773704 0.000000 4.486865 2.699373 3.910877 6.789055 2.176670 2.974377 1.111533 3.571756 3.260606 2.138487 3.433609 4.950436 4.491813 5.647883 5.852470 5.788372 8.049879 2.378531 3.947115 2.859041 0.000000 3.913991 2.610753 2.585808 6.741118 2.184766 3.493426 1.116613 3.881175 3.366328 2.139616 2.614324 5.240538 4.463985 5.685241 6.022993 4.924165 8.041972 2.628104 4.323139 3.904547 1.764315 0.000000 4.225633 5.744938 5.151808 4.612962 4.108014 2.729973 4.981544 2.160961 3.418015 4.687901 4.381787 1.089948 3.898432 3.393551 2.151334 5.032858 4.937500 4.797714 2.438916 3.174790 5.519290 5.886991 0.000000 6.197843 2.546713 4.984640 2.511474 4.897958 4.688527 4.186599 3.432383 2.169114 2.696900 5.156727 3.902315 1.093916 2.176967 3.437940 6.947751 3.958197 5.963594 5.540809 5.100072 4.784471 4.626741 4.992245 0.000000 6.068141 6.114395 6.310605 2.781226 5.844310 4.673304 6.267982 3.412917 3.898529 5.394709 5.936603 2.155597 3.441065 2.173416 1.085637 6.604248 2.600687 6.767524 4.724460 5.120403 6.896831 7.078995 2.468198 4.340934 0.000000 2.080709 6.568228 2.853413 6.960853 4.114160 4.353064 5.203628 4.512835 5.118229 5.571214 2.780085 4.702062 5.802302 5.932570 5.439789 1.094331 7.547081 4.588395 3.899930 5.422341 6.172428 5.276919 4.676323 6.521869 5.922120 0.000000 2.100139 6.679797 2.517030 8.186324 4.049743 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13234 0.85933 0.94758 0.88067 1.22602 1.04846 1.16889 0.43703 0.20520 0.36267 1.13244 0.85921 0.97302 0.84404 1.30754 1.12239 0.97614 0.40490 0.23662 0.32227 1.13245 0.85921 0.97495 0.82907 1.05108 1.25112 1.11107 0.37072 0.40600 0.20387 1.13229 0.85937 0.94477 0.89186 1.02719 1.16296 1.25859 0.19904 0.34119 0.43550 1.17427 0.81404 0.72049 0.61785 0.90616 0.87406 0.86427 0.14792 -0.00587 0.08194 1.17421 0.81417 0.71862 0.68530 0.86560 0.92846 0.89879 0.08943 0.24031 0.17918 1.17422 0.81412 0.72177 0.66480 0.88543 0.87958 0.93279 0.14394 0.10971 0.20910 1.17432 0.81382 0.75363 0.38729 0.89402 0.90265 0.81688 -0.05799 -0.17342 0.06360 1.17431 0.81373 0.75082 0.46820 0.90387 0.89876 0.83023 -0.01656 -0.05746 0.10236 1.17455 0.81370 0.79318 0.34054 0.92153 0.88020 0.69481 0.11446 0.07092 0.16656 1.17458 0.81387 0.80511 0.24199 0.74117 0.80378 0.92184 0.16029 0.06900 0.06677 1.17434 0.81397 0.75000 0.55566 0.89929 0.91869 0.81582 0.10886 0.16532 0.23116 1.17431 0.81393 0.74984 0.58690 0.89713 0.91832 0.82060 0.13850 0.19345 0.20937 1.17442 0.81396 0.77686 0.30060 0.78898 0.94766 0.81733 -0.01598 -0.07087 0.13044 1.17429 0.81407 0.74721 0.52541 0.91680 0.90843 0.82877 0.11661 0.14307 0.20541 1.17433 0.81431 0.75304 0.66526 0.96181 0.86811 0.82087 0.19544 0.15046 0.10688 1.17432 0.81428 0.75152 0.68044 0.84225 0.83531 0.97609 0.14624 0.12432 0.19493 0.50442 0.24414 0.50778 0.23734 0.50952 0.25972 0.50576 0.24288 0.49972 0.23106 0.51903 0.23917 0.50592 0.19400 0.51875 0.23157 0.51478 0.24650 0.51192 0.24426 0.51551 0.25329 0.51720 0.26078 0.51354 0.23880 0.51712 0.26073 0.0289 -5.7084 -2.1661 6.1056 -79.9121 -101.2055 -99.2376 6.5552 -3.6328 -5.8670 13.5396 -7.7538 -5.7859 6.5552 -3.6328 -5.8670 -41.4076 -47.5565 3.6948 11.6511 -41.6192 16.4194 3.6836 1.3381 5.1911 -13.6961 -3271.0502 -1452.8941 -611.6463 96.6227 0.2633 -26.8926 32.3998 5.0245 41.7690 -741.9682 -720.0066 -298.7981 -49.8862 28.2617 -11.3798 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 0 220.1366999999999 AuxInfo=1/0/N:17,16,12,15,6,7,13,8,5,14,9,10,11,2,3,4,1/CRV:3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:31OO1O1OCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s2s7s9;s1s3s5;s8;s9;s4s13;s12s14;s1;s4;s5;s6;s6;s7;s7;s12;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.498993 0.000000 2.326559 3.921631 0.000000 7.139991 5.043478 6.613404 0.000000 2.411848 3.728782 2.488526 6.490206 0.000000 2.885971 4.238722 3.609394 5.772923 1.552917 0.000000 3.767103 2.430810 2.860999 6.251570 1.542941 2.540416 0.000000 3.603132 3.701808 3.829202 4.252787 2.540906 1.520786 2.956382 0.000000 4.290816 2.417704 3.671882 3.692830 2.913331 2.563854 2.597172 1.429811 0.000000 4.422688 1.264028 3.239959 4.881507 2.581544 2.978462 1.533031 2.550787 1.500074 0.000000 1.398763 4.190035 1.250590 6.590151 1.531936 2.555694 2.531712 3.125547 3.399375 3.194818 0.000000 4.288261 4.853360 4.867454 3.762860 3.812302 2.554628 4.367204 1.411219 2.437590 3.825257 4.169088 0.000000 5.393119 2.844807 4.622468 2.381908 4.300190 3.863324 3.884238 2.469389 1.413467 2.502872 4.570507 2.815297 0.000000 5.871906 4.254657 5.520132 1.402488 5.154822 4.373645 5.046664 2.853030 2.449988 3.807814 5.341261 2.446646 1.410930 0.000000 5.395077 5.091483 5.627461 2.498393 4.960179 3.861921 5.244806 2.466459 2.829585 4.329229 5.175335 1.412904 2.448784 1.420031 0.000000 1.483653 6.396630 2.729517 7.691170 3.786210 4.288077 4.969473 4.740681 5.294071 5.460107 2.438390 5.222968 6.184797 6.562183 6.127630 0.000000 7.945488 6.476406 7.716965 1.464702 7.548490 6.646287 7.497515 5.153769 4.901642 6.213095 7.603425 4.301263 3.722052 2.452813 2.889294 8.408023 0.000000 2.661478 4.579538 3.114548 7.557654 1.108176 2.169954 2.178613 3.479116 3.968676 3.517660 2.125984 4.666592 5.372342 6.204283 5.912063 4.044937 8.583528 0.000000 2.517550 5.259835 3.940840 6.269714 2.191053 1.102944 3.499207 2.169529 3.435519 3.996276 2.760973 2.697415 4.612016 4.878362 4.093963 3.858572 6.963916 2.519631 0.000000 3.844940 4.523990 4.523262 6.224870 2.164505 1.109858 2.797322 2.166472 3.072743 3.342640 3.486314 3.078583 4.336613 4.853423 4.344604 5.295677 7.084571 2.429095 1.780274 0.000000 4.567862 2.857851 3.935362 6.714392 2.170305 2.832167 1.109716 3.395000 3.134178 2.140764 3.473534 4.763150 4.386701 5.516391 5.674534 5.879271 7.942060 2.438911 3.830538 2.634125 0.000000 4.060278 2.582892 2.671020 6.949759 2.207082 3.514291 1.102811 3.942791 3.432794 2.139837 2.727785 5.338441 4.582979 5.832702 6.150885 5.071481 8.255046 2.592652 4.362694 3.826369 1.780374 0.000000 4.305963 5.824108 5.377528 4.658864 4.165068 2.756312 4.999179 2.169623 3.434063 4.715199 4.510511 1.096613 3.911859 3.436093 2.168558 5.224862 4.952284 4.836812 2.481699 3.195010 5.330924 5.982673 0.000000 6.117834 2.509443 4.964207 2.591191 4.920426 4.733011 4.209241 3.455342 2.170525 2.688026 5.141489 3.909416 1.094174 2.178746 3.443853 6.833885 4.052094 5.980996 5.560844 5.161257 4.698616 4.716973 5.005994 0.000000 6.112709 6.166708 6.549920 2.789540 5.917434 4.724847 6.306599 3.447506 3.923667 5.423426 6.069924 2.170764 3.447808 2.195555 1.094241 6.733329 2.586005 6.820524 4.777325 5.167890 6.714911 7.221074 2.482461 4.359916 0.000000 2.131400 6.169048 2.714908 6.993493 4.142180 4.526365 5.143664 4.616702 5.018030 5.324372 2.727671 4.968457 5.691122 5.984295 5.651637 1.102723 7.675755 4.648312 4.204444 5.610798 6.139684 5.267091 5.094738 6.292131 6.220994 0.000000 2.132994 6.610621 2.711574 8.450677 4.136657 4.955151 5.166906 5.502224 5.886700 5.792483 2.731717 6.148838 6.813802 7.346358 7.045954 1.102961 9.262543 4.253224 4.648031 5.907307 6.088040 5.035478 6.225346 7.344372 7.716325 1.796913 0.000000 2.059856 7.347034 3.795095 8.261468 4.470134 4.731339 5.802390 5.267150 6.028359 6.335492 3.317880 5.547725 6.910549 7.124506 6.497209 1.098902 8.831856 4.597270 4.064799 5.679402 6.626427 5.996069 5.334022 7.651322 6.968075 1.817443 1.817010 0.000000 8.226398 6.852038 8.205277 2.134572 7.707542 6.635737 7.702698 5.205060 5.132899 6.497522 7.938618 4.228148 4.092466 2.779330 2.877876 8.819395 1.107738 8.683062 6.922721 6.929812 8.018410 8.557793 4.747763 4.548338 2.385166 8.185210 9.725134 9.172725 0.000000 8.894334 7.020516 8.490573 2.046954 8.464537 7.643689 8.294987 6.133403 5.723180 6.926110 8.486028 5.367052 4.428651 3.327370 3.961254 9.297114 1.099628 9.521498 8.011051 8.073733 8.740692 8.989285 6.048508 4.520128 3.679782 8.507774 10.107836 9.760685 1.804296 0.000000 7.601059 6.881464 7.539974 2.134478 7.546117 6.644656 7.686484 5.206140 5.133172 6.499967 7.421612 4.227212 4.092351 2.779130 2.876704 7.910040 1.107724 8.569932 6.808876 7.207307 8.234060 8.424482 4.743963 4.547927 2.378616 7.126902 8.801433 8.251701 1.810599 1.804227 0.000000 0.7342627 0.2961839 0.2547928 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= 192 192 192 193 193 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7728 LenP2D= 25687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.92D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -803.343611207419 -803.312337093496 0.031274113923 -803.547858191688 -0.235521098191 -803.510452206755 0.037405984933 -803.631834405843 -0.121382199088 -803.649534327931 -0.017699922088 -803.650322822202 -0.000788494271 -803.650469002406 -0.000146180204 -803.650475791483 -0.000006789078 -803.650619024734 -0.000143233250 -803.650618697160 0.000000327574 -803.650619542405 -0.000000845245 -803.650619730044 -0.000000187639 -803.650619763331 -0.000000033288 -803.650619767697 -0.000000004366 -803.650619767785 -0.000000000088 -803.650619767802 -0.000000000017 -803.650619767841 -0.000000000039 -803.650619768 18 8.007743428055e+02 -4.286981343253e+03 1.478161149880e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13742027e-02 -2.24585090e+00 -8.52219923e-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 8 8 8 8 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 0.001406243 -0.006683423 -0.017418655 -0.028162783 0.069050008 0.024603023 -0.008152337 0.030940795 0.062946773 -0.006665495 0.004333831 0.005172803 0.011173764 0.005516800 -0.004204896 0.005923996 -0.008779643 -0.014339920 0.013876825 0.008010313 -0.001265121 0.006926054 -0.006768489 -0.003237576 0.006554570 0.006669970 0.001200460 0.021447246 -0.057616415 -0.019896576 0.006904570 -0.019273529 -0.056276455 0.001568311 -0.003679281 -0.002106881 -0.005758655 -0.002262175 0.000690172 0.002604927 0.018078346 0.006345879 -0.003810983 -0.006374954 -0.001543394 0.003686313 -0.005097557 -0.001336167 -0.005694025 0.011152750 0.007399121 -0.007559502 -0.002160116 0.006082293 -0.002359024 0.005193357 0.001058689 0.002360599 0.001828619 0.001172046 -0.002596898 -0.001697536 0.000551358 -0.005251263 -0.002391407 -0.003612594 0.002280365 -0.002919212 -0.002114284 0.000149990 -0.000455175 -0.000352411 -0.003820748 -0.004416105 0.000006555 -0.002329325 -0.003856165 0.005923148 0.002511806 0.000083555 0.005118818 0.001969976 -0.005443283 0.004225937 -0.004181970 -0.005269753 -0.006706307 -0.005128431 -0.006601496 -0.000480668 0.000125885 -0.009112631 0.002394830 0.069050008 0.015268224 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -803.665162714168 -803.665180746397 -0.000018032229 -803.665180723258 0.000000023139 -803.665180786181 -0.000000062923 -803.665180810040 -0.000000023859 -803.665180812930 -0.000000002890 -803.665180813085 -0.000000000154 -803.665180813101 -0.000000000017 -803.665180813106 -0.000000000005 -803.665180813 9 7.998650780164e+02 -4.260324099003e+03 1.465423898421e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.812310 -18.796877 -18.765732 -18.745508 -10.031508 -9.983631 -9.971637 -9.955577 -9.954417 -9.935736 -9.923881 -9.919956 -9.919339 -9.916766 -9.916445 -9.908218 -9.907920 -1.012877 -0.973123 -0.941249 -0.935074 -0.796363 -0.758339 -0.700411 -0.695192 -0.670017 -0.659386 -0.628827 -0.586079 -0.573637 -0.539037 -0.513853 -0.493241 -0.468224 -0.456062 -0.450624 -0.428694 -0.426014 -0.417726 -0.409591 -0.401165 -0.397923 -0.390811 -0.386470 -0.383381 -0.365880 -0.363725 -0.354612 -0.343404 -0.340608 -0.335641 -0.315408 -0.308046 -0.304569 -0.298608 -0.284086 -0.275976 -0.262422 -0.234572 -0.231456 -0.198440 -0.194658 -0.091164 -0.053030 -0.037006 0.000061 0.035663 0.039800 0.080368 0.085497 0.088699 0.094505 0.104706 0.112169 0.126326 0.135302 0.144216 0.144978 0.154898 0.159959 0.163689 0.166258 0.169173 0.170108 0.174155 0.177775 0.185959 0.196892 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41.570223 29.115975 29.116421 29.116751 29.116943 15.956777 15.955738 15.956594 15.958291 15.958487 15.956914 15.954142 15.954478 15.952580 15.956374 15.954271 15.955202 15.952882 2.489339 2.537643 2.620064 2.824606 1.509442 1.480620 1.642566 1.685922 1.578778 1.613853 1.653382 1.591864 1.513595 1.505262 1.703066 1.658859 1.403458 1.298349 1.380759 1.339431 1.528438 1.159051 1.917714 1.264868 1.281269 1.523099 1.292776 1.276789 1.444216 1.386257 1.927500 1.545518 1.352837 1.319412 1.887177 1.630733 1.784809 1.716294 2.050870 1.587374 2.301797 1.368231 2.409979 1.738493 2.317363 1.735269 2.182210 1.627076 1.823534 1.952090 1.930242 1.311460 1.277799 1.291765 1.342624 1.482413 1.355582 1.340572 1.685646 1.761257 1.358371 1.259487 1.319919 1.202732 1.215077 1.604055 1.446051 1.181436 1.495766 1.734846 1.606889 1.353397 1.551959 1.638810 1.491418 1.235472 1.677555 1.388244 1.869515 1.587899 1.418451 1.366862 1.449349 2.068245 1.790670 1.623191 1.758055 1.363656 2.027562 1.922523 1.754332 1.847733 2.127568 1.845016 2.292914 1.779520 1.780466 1.781096 1.766859 2.221881 2.072498 2.121376 1.994974 2.130803 2.040299 1.979879 1.825117 2.168209 2.632713 2.237979 2.093356 2.075452 2.181394 1.870617 2.849570 2.634217 2.917776 2.266143 2.431265 2.648571 2.156142 2.444540 2.518595 2.278184 2.515205 2.538296 2.567585 2.609600 2.638713 2.761137 2.743568 2.866720 2.650018 2.947428 2.755965 2.759931 2.865302 2.911487 2.982918 2.961029 2.715117 2.938785 2.515820 2.576812 2.623759 2.845186 2.827271 2.748655 2.706877 2.779575 2.748681 2.889390 3.006351 2.833267 2.948482 2.925027 2.857795 2.854440 2.918740 3.014222 5.098842 5.216500 5.370607 5.370143 57.412469 57.404179 57.399714 57.393307 57.402812 57.405389 57.406831 57.410993 57.396285 57.382685 57.389605 57.398618 57.385652 105.849032 105.840959 105.841948 105.841653 7.998650780164D+02 PT3506.200S 2017-12-17T15:13:19.000+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 O O O O 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 -0.268179 -0.178592 -0.189545 -0.252766 -0.195134 -0.594072 -0.535471 0.425208 0.131745 0.029528 0.201598 -0.433117 -0.502350 0.336612 -0.380060 -0.510499 -0.539691 0.251438 0.254878 0.230765 0.251363 0.269221 0.241800 0.300083 0.249672 0.238717 0.243815 0.231201 0.222014 0.247664 0.222151 0.00000 -9.98363 -9.97164 -9.95558 -9.95442 -9.93574 -9.92388 -9.91996 -9.91934 -9.91677 -9.91644 -9.90822 -9.90792 -1.01288 -0.97312 -0.94125 -0.93507 -0.79636 -0.75834 -0.70041 -0.69519 -0.67002 -0.65939 -0.62883 -0.58608 -0.57364 -0.53904 -0.51385 -0.49324 -0.46822 -0.45606 -0.45062 -0.42869 -0.42601 -0.41773 -0.40959 -0.40116 -0.39792 -0.39081 -0.38647 -0.38338 -0.36588 -0.36372 -0.35461 -0.34340 -0.34061 -0.33564 -0.31541 -0.30805 -0.30457 -0.29861 -0.28409 -0.27598 -0.26242 -0.23457 -0.23146 -0.19844 -0.19466 -0.09116 -0.05303 -0.03701 0.00006 0.03566 0.03980 0.08037 0.08550 0.08870 0.09450 0.10471 0.11217 0.12633 0.13530 0.14422 0.14498 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81231 -18.79688 -18.76573 -18.74551 -10.03151 -9.98363 -9.97164 -9.95558 -9.95442 -9.93574 -9.92388 -9.91996 -9.91934 -9.91677 -9.91644 -9.90822 -9.90792 -1.01288 -0.97312 -0.94125 -0.93507 -0.79636 -0.75834 -0.70041 -0.69519 -0.67002 -0.65939 -0.62883 -0.58608 -0.57364 -0.53904 -0.51385 -0.49324 -0.46822 -0.45606 -0.45062 -0.42869 -0.42601 -0.41773 -0.40959 -0.40116 -0.39792 -0.39081 -0.38647 -0.38338 -0.36588 -0.36372 -0.35461 -0.34340 -0.34061 -0.33564 -0.31541 -0.30805 -0.30457 -0.29861 -0.28409 -0.27598 -0.26242 -0.23457 -0.23146 -0.19844 -0.19466 -0.09116 -0.05303 -0.03701 0.00006 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10.1258416,-5.8492503,-4.2765913,4.1628483,-2.4875796,-6.4022957 C01 [X(C13H14O4)] -0.0705178 -2.3518002 -1.1618064 @ -0.000020412 0.000063348 -0.000010040 0.000016355 -0.000030895 -0.000027311 -0.000006545 0.000006434 -0.000016283 0.000006070 0.000000930 -0.000006855 0.000030176 0.000006617 0.000012961 -0.000027149 -0.000011498 0.000002003 0.000002876 -0.000024100 0.000000124 -0.000002205 -0.000031861 -0.000010487 -0.000015942 0.000013034 -0.000002119 -0.000008388 0.000040600 0.000020020 0.000024027 -0.000073612 0.000007456 0.000018590 0.000001820 0.000004717 0.000031524 0.000017535 -0.000008596 -0.000012542 -0.000011874 -0.000008381 -0.000010620 0.000013127 0.000010607 0.000001052 -0.000013653 0.000030807 -0.000004060 0.000017883 0.000008983 -0.000003008 -0.000009740 -0.000003850 -0.000005540 -0.000006883 -0.000004927 0.000007843 0.000000114 -0.000000716 0.000006178 -0.000008396 -0.000015364 0.000001244 0.000002722 -0.000010018 -0.000002855 -0.000001841 0.000006736 -0.000001927 0.000002439 -0.000003821 0.000000567 0.000003197 0.000008929 -0.000005785 0.000004135 0.000001584 -0.000000749 0.000001611 -0.000002341 -0.000006457 0.000001625 0.000002406 -0.000001904 0.000007979 0.000004336 -0.000005210 0.000008719 0.000002097 -0.000005206 0.000010485 0.000007342 220.1366999999999 AuxInfo=1/0/N:17,16,12,15,6,7,13,8,5,14,9,10,11,2,3,4,1/CRV:3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:31OO1O1OCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s2s7s9;s1s3s5;s8;s9;s4s13;s12s14;s1;s4;s5;s6;s6;s7;s7;s12;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000235308 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1366999999999 0 1 AuxInfo=1/0/N:17,16,12,15,6,7,13,8,5,14,9,10,11,2,3,4,1/CRV:3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:31OO1O1OCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s2s7s9;s1s3s5;s8;s9;s4s13;s12s14;s1;s4;s5;s6;s6;s7;s7;s12;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13944.inp" -scrdir="/scratch/" chk=000235308-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 000235308 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 16 16 16 16 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 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 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 (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| 0.000175 0.000043 0.110306 0.020712 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.647586e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1191.3699707866 198 464 198 62 62 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 31 31 31 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 0 220.1366999999999 AuxInfo=1/0/N:17,16,12,15,6,7,13,8,5,14,9,10,11,2,3,4,1/CRV:3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:31OO1O1OCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s2s7s9;s1s3s5;s8;s9;s4s13;s12s14;s1;s4;s5;s6;s6;s7;s7;s12;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.498992 0.000000 2.326558 3.921631 0.000000 7.139990 5.043478 6.613405 0.000000 2.411848 3.728782 2.488526 6.490207 0.000000 2.885970 4.238721 3.609393 5.772923 1.552918 0.000000 3.767103 2.430809 2.860999 6.251571 1.542941 2.540416 0.000000 3.603131 3.701808 3.829202 4.252788 2.540906 1.520786 2.956382 0.000000 4.290815 2.417703 3.671882 3.692831 2.913331 2.563854 2.597172 1.429811 0.000000 4.422688 1.264027 3.239959 4.881507 2.581544 2.978462 1.533032 2.550787 1.500074 0.000000 1.398763 4.190034 1.250589 6.590151 1.531937 2.555694 2.531712 3.125547 3.399375 3.194818 0.000000 4.288261 4.853360 4.867454 3.762860 3.812303 2.554627 4.367204 1.411219 2.437590 3.825258 4.169088 0.000000 5.393119 2.844808 4.622468 2.381907 4.300191 3.863324 3.884239 2.469389 1.413468 2.502872 4.570507 2.815297 0.000000 5.871905 4.254657 5.520131 1.402489 5.154822 4.373644 5.046664 2.853030 2.449989 3.807814 5.341261 2.446646 1.410930 0.000000 5.395077 5.091483 5.627461 2.498393 4.960180 3.861921 5.244806 2.466459 2.829586 4.329229 5.175336 1.412904 2.448784 1.420031 0.000000 1.483652 6.396629 2.729516 7.691170 3.786210 4.288076 4.969472 4.740680 5.294070 5.460107 2.438390 5.222968 6.184796 6.562182 6.127629 0.000000 7.945488 6.476406 7.716965 1.464702 7.548490 6.646287 7.497515 5.153769 4.901642 6.213095 7.603425 4.301263 3.722052 2.452813 2.889294 8.408023 0.000000 2.661478 4.579538 3.114548 7.557653 1.108175 2.169954 2.178612 3.479115 3.968676 3.517660 2.125984 4.666592 5.372342 6.204282 5.912063 4.044936 8.583528 0.000000 2.517550 5.259834 3.940840 6.269714 2.191054 1.102944 3.499207 2.169529 3.435519 3.996277 2.760974 2.697415 4.612017 4.878362 4.093964 3.858572 6.963916 2.519630 0.000000 3.844939 4.523989 4.523261 6.224871 2.164505 1.109858 2.797322 2.166471 3.072743 3.342640 3.486314 3.078583 4.336613 4.853423 4.344604 5.295676 7.084571 2.429094 1.780274 0.000000 4.567861 2.857850 3.935362 6.714392 2.170304 2.832167 1.109715 3.394999 3.134177 2.140764 3.473533 4.763149 4.386701 5.516391 5.674534 5.879270 7.942060 2.438910 3.830538 2.634125 0.000000 4.060277 2.582892 2.671020 6.949759 2.207081 3.514291 1.102811 3.942791 3.432793 2.139837 2.727785 5.338441 4.582979 5.832701 6.150885 5.071480 8.255046 2.592652 4.362695 3.826368 1.780374 0.000000 4.305963 5.824108 5.377528 4.658865 4.165068 2.756311 4.999179 2.169624 3.434064 4.715200 4.510511 1.096613 3.911859 3.436093 2.168559 5.224861 4.952284 4.836811 2.481698 3.195010 5.330924 5.982673 0.000000 6.117834 2.509443 4.964208 2.591192 4.920426 4.733011 4.209242 3.455342 2.170525 2.688026 5.141489 3.909417 1.094175 2.178746 3.443853 6.833885 4.052094 5.980996 5.560845 5.161257 4.698616 4.716973 5.005994 0.000000 6.112709 6.166708 6.549921 2.789540 5.917435 4.724847 6.306599 3.447507 3.923668 5.423427 6.069925 2.170765 3.447807 2.195555 1.094241 6.733329 2.586005 6.820524 4.777326 5.167890 6.714911 7.221074 2.482462 4.359917 0.000000 2.131400 6.169048 2.714908 6.993493 4.142180 4.526364 5.143665 4.616702 5.018030 5.324373 2.727672 4.968458 5.691123 5.984295 5.651637 1.102722 7.675755 4.648312 4.204444 5.610798 6.139684 5.267091 5.094738 6.292131 6.220995 0.000000 2.132995 6.610621 2.711574 8.450677 4.136658 4.955151 5.166906 5.502224 5.886700 5.792483 2.731717 6.148839 6.813802 7.346358 7.045954 1.102962 9.262544 4.253224 4.648032 5.907307 6.088039 5.035478 6.225346 7.344373 7.716326 1.796913 0.000000 2.059856 7.347033 3.795094 8.261468 4.470135 4.731339 5.802389 5.267150 6.028359 6.335492 3.317880 5.547726 6.910549 7.124505 6.497210 1.098902 8.831856 4.597270 4.064800 5.679402 6.626427 5.996069 5.334022 7.651323 6.968076 1.817443 1.817010 0.000000 8.226397 6.852038 8.205278 2.134572 7.707543 6.635736 7.702699 5.205061 5.132900 6.497522 7.938618 4.228147 4.092466 2.779330 2.877875 8.819394 1.107738 8.683061 6.922721 6.929812 8.018410 8.557793 4.747763 4.548338 2.385166 8.185210 9.725134 9.172725 0.000000 8.894333 7.020516 8.490573 2.046954 8.464537 7.643689 8.294987 6.133404 5.723180 6.926110 8.486028 5.367052 4.428650 3.327370 3.961254 9.297114 1.099628 9.521497 8.011051 8.073733 8.740692 8.989284 6.048509 4.520128 3.679782 8.507775 10.107836 9.760685 1.804296 0.000000 7.601058 6.881464 7.539973 2.134477 7.546117 6.644656 7.686483 5.206140 5.133172 6.499967 7.421611 4.227212 4.092350 2.779130 2.876703 7.910039 1.107724 8.569931 6.808876 7.207307 8.234059 8.424482 4.743963 4.547927 2.378616 7.126902 8.801433 8.251701 1.810598 1.804228 0.000000 C13H14O4 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 0 220.1366999999999 AuxInfo=1/0/N:17,16,12,15,6,7,13,8,5,14,9,10,11,2,3,4,1/CRV:3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:31OO1O1OCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s2s7s9;s1s3s5;s8;s9;s4s13;s12s14;s1;s4;s5;s6;s6;s7;s7;s12;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7342628 0.2961839 0.2547928 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= 8515 NPrTT= 43764 LenC2= 7728 LenP2D= 25687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.92D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -803.359446919567 -803.250945605533 0.108501314035 -803.546192170821 -0.295246565288 -803.482990695871 0.063201474949 -803.627643188002 -0.144652492130 -803.664081813800 -0.036438625798 -803.664842517492 -0.000760703692 -803.665063289444 -0.000220771952 -803.665072974779 -0.000009685335 -803.665135109922 -0.000062135144 -803.665133572099 0.000001537823 -803.665135842893 -0.000002270794 -803.665135832507 0.000000010386 -803.665135914771 -0.000000082264 -803.665135920490 -0.000000005719 -803.665135920651 -0.000000000161 -803.665135920645 0.000000000006 -803.665135920678 -0.000000000033 -803.665135921 18 7.998652764503e+02 -4.260324417553e+03 1.465424034395e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 402653184 MDV= 208439706 LenX= 208439706 LenY= 208400061 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023967. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.78D-15 1.04D-09 XBig12= 3.03D+02 8.68D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.78D-15 1.04D-09 XBig12= 9.16D+01 1.95D+00. 93 vectors produced by pass 2 Test12= 8.78D-15 1.04D-09 XBig12= 3.70D-01 5.45D-02. 93 vectors produced by pass 3 Test12= 8.78D-15 1.04D-09 XBig12= 1.80D-04 2.08D-03. 68 vectors produced by pass 4 Test12= 8.78D-15 1.04D-09 XBig12= 2.36D-08 1.07D-05. 6 vectors produced by pass 5 Test12= 8.78D-15 1.04D-09 XBig12= 1.91D-12 1.21D-07. 3 vectors produced by pass 6 Test12= 8.78D-15 1.04D-09 XBig12= 9.87D-16 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 449 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.229 -16.055 150.770 -16.595 -16.975 116.973 293.038 -29.401 305.349 -48.250 -82.095 236.772 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1932.600S 2017-12-17T15:22:22.000+01:00 -18.81231 -18.79687 -18.76573 -18.74551 -10.03151 -9.98362 -9.97163 -9.95558 -9.95442 -9.93574 -9.92387 -9.91995 -9.91933 -9.91677 -9.91644 -9.90821 -9.90792 -1.01288 -0.97312 -0.94125 -0.93508 -0.79635 -0.75833 -0.70041 -0.69519 -0.67002 -0.65939 -0.62883 -0.58608 -0.57363 -0.53903 -0.51385 -0.49324 -0.46822 -0.45606 -0.45062 -0.42869 -0.42601 -0.41773 -0.40959 -0.40117 -0.39792 -0.39081 -0.38647 -0.38338 -0.36588 -0.36373 -0.35461 -0.34340 -0.34061 -0.33564 -0.31541 -0.30804 -0.30457 -0.29861 -0.28409 -0.27598 -0.26243 -0.23457 -0.23146 -0.19844 -0.19466 -0.09116 -0.05303 -0.03701 0.00006 0.03566 0.03980 0.08037 0.08550 0.08870 0.09451 0.10471 0.11216 0.12633 0.13530 0.14421 0.14498 0.15490 0.15997 0.16369 0.16625 0.16917 0.17010 0.17416 0.17778 0.18597 0.19689 0.20459 0.21094 0.22091 0.22410 0.22828 0.23733 0.24022 0.24815 0.26037 0.27627 0.27845 0.28769 0.29747 0.30466 0.30948 0.31361 0.32066 0.33056 0.33348 0.34865 0.35564 0.35587 0.37612 0.38030 0.38527 0.39309 0.40302 0.40503 0.41161 0.42304 0.44050 0.45145 0.45778 0.47013 0.47389 0.48394 0.49830 0.50496 0.51400 0.52231 0.53889 0.54252 0.57253 0.59503 0.60214 0.61958 0.66487 0.67844 0.68636 0.71248 0.72218 0.73948 0.76783 0.77432 0.79197 0.79317 0.81693 0.82550 0.83681 0.85307 0.85946 0.88064 0.89474 0.91462 0.93640 0.95035 0.96819 0.98082 1.00522 1.02631 1.03234 1.04134 1.04745 1.06126 1.06918 1.07815 1.09833 1.11005 1.13394 1.14709 1.17028 1.18504 1.21174 1.28097 1.28599 1.36495 1.38216 1.43671 1.47141 1.65266 1.71867 1.73324 1.78918 22.28541 22.42630 22.49788 22.50701 22.51191 22.56445 22.59303 22.59886 22.65674 22.67548 22.69983 22.72953 22.78985 41.50275 41.54701 41.55355 41.57023 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 O O O O 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 -0.275705 -0.214782 -0.219600 -0.259315 -0.204343 -0.577429 -0.523811 0.414334 0.128935 0.059338 0.220483 -0.424768 -0.492888 0.332953 -0.364952 -0.504755 -0.536355 0.250945 0.256904 0.229205 0.242176 0.271986 0.235547 0.301820 0.244091 0.246275 0.242870 0.231674 0.220082 0.249124 0.219962 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O C C C C C C C C C C C C C -0.275705 -0.214782 -0.219600 -0.259315 0.046602 -0.091321 -0.009649 0.414334 0.128935 0.059338 0.220483 -0.189221 -0.191068 0.332953 -0.120861 0.216063 0.152814 0.00000 9.33695511e-02 -2.23734049e+00 1.36792143e+00 1.84228631e+02 -1.60552950e+01 1.50769596e+02 -1.65954129e+01 -1.69747766e+01 1.16973473e+02 -11.0132 -4.8828 -0.0008 -0.0007 -0.0006 2.3368 18.4507 33.2969 57.2674 1 2 3 4 5 6 7 8 9 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