Gaussian 09 GINC-KIMIK2124 CBGUSER 000090389 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.13849999999996 0 1 AuxInfo=1/0/N:11,14,7,8,5,9,12,10,4,6,13,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,10.3,11.3,14.1/rA:34O1CCCCC3CCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s2;s2;s5s6;s3;s6;s10;s1s12;s13;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22049.inp" -scrdir="/scratch/" chk=000090389.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000090389 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 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 1 1 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 13 14 14 14 13 3 4 7 8 6 10 15 5 16 17 9 18 19 9 11 20 21 22 23 24 25 26 12 27 28 29 30 13 31 14 32 33 34 1.229 1.5696 1.5471 1.5489 1.5443 1.5234 1.5067 1.1004 1.5313 1.098 1.0977 1.4993 1.0962 1.0968 1.3452 1.5038 1.0961 1.0941 1.0963 1.0964 1.0958 1.0951 1.0871 1.3394 1.0877 1.0944 1.0953 1.0949 1.4888 1.0841 1.5063 1.0935 1.093 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 4 4 7 2 2 2 6 6 10 2 2 2 5 5 16 4 4 4 9 9 18 3 3 9 2 2 2 20 20 21 2 2 2 23 23 24 5 5 6 3 3 12 6 6 6 28 28 29 10 10 13 1 1 12 13 13 13 32 32 33 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 4 7 8 7 8 8 6 10 15 10 15 15 5 16 17 16 17 17 9 18 19 18 19 19 9 11 11 20 21 22 21 22 22 23 24 25 24 25 25 6 26 26 12 27 27 28 29 30 29 30 30 13 31 31 12 14 14 32 33 34 33 34 34 109.3436 109.7747 111.933 110.0482 108.9706 106.7341 112.3498 113.0987 106.3348 109.2444 107.0739 108.4561 113.0859 109.702 110.5312 108.603 108.9327 105.7029 114.2547 108.9667 109.4383 109.2805 108.1077 106.5092 122.0485 116.7334 121.2143 110.9257 112.8794 110.7778 107.3562 107.5095 107.145 110.9443 111.0885 112.0684 107.6225 106.8235 108.0805 124.2605 116.0741 119.6547 123.3451 116.8585 119.7961 110.7453 112.0914 110.241 107.5316 108.5763 107.5164 120.6585 121.365 117.9764 122.1492 120.9595 116.8907 109.102 109.1806 111.558 110.0639 108.1081 108.8158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 7 7 7 2 2 10 10 15 15 2 2 6 6 15 15 2 2 2 16 16 16 17 17 17 4 4 18 18 19 19 3 3 11 11 3 3 3 9 9 9 3 3 27 27 10 10 31 31 1 1 1 12 12 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 10 10 10 10 12 12 12 12 13 13 13 13 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 6 10 15 6 10 15 6 10 15 5 16 17 5 16 17 5 16 17 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 9 11 9 11 9 11 12 27 12 27 12 27 9 18 19 9 18 19 9 18 19 6 26 6 26 6 26 5 26 5 26 28 29 30 28 29 30 13 31 13 31 1 14 1 14 32 33 34 32 33 34 -47.839 76.4097 -164.6664 72.9781 -162.7732 -43.8493 -168.6875 -44.4389 74.4851 56.4767 -64.9211 178.9059 -64.1737 174.4285 58.2554 179.1114 57.7136 -58.4595 -177.0584 -56.5271 63.6275 -56.6678 63.8636 -175.9819 61.4363 -178.0324 -57.8778 -174.5321 -54.8601 66.1554 64.4033 -175.9247 -54.9092 -54.4052 65.2668 -173.7177 21.3327 -157.9656 -105.0246 75.677 137.7173 -41.5811 117.5471 -62.6648 -116.525 63.2631 -0.1429 179.6452 -36.6397 -159.1738 84.7267 85.376 -37.1581 -153.2577 -159.956 77.5099 -38.5897 7.9323 -173.2653 130.2953 -50.9024 -114.1655 64.6369 -0.4699 -179.2321 178.7974 0.0353 -62.4874 177.4215 57.6943 118.2079 -1.8831 -121.6104 -179.904 -0.0194 0.3138 -179.8016 -0.3242 179.9492 179.7874 0.0608 52.3888 -67.9338 171.7613 -127.8812 111.7962 -8.5086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 204 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= 7750 NPrTT= 38580 LenC2= 7287 LenP2D= 24472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.43D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00222 0.00248 0.00283 0.00423 0.00559 0.00850 0.00880 0.01090 0.01352 0.01607 0.01685 0.01943 0.02820 0.03056 0.03515 0.03774 0.04447 0.04628 0.04823 0.04939 0.05076 0.05345 0.05369 0.05492 0.05550 0.05720 0.06279 0.06507 0.06786 0.07109 0.07309 0.07431 0.08370 0.08474 0.09522 0.10703 0.12558 0.14682 0.15316 0.15865 0.15928 0.15991 0.15999 0.16000 0.16002 0.16003 0.16014 0.16049 0.16066 0.16094 0.16122 0.16369 0.16558 0.16713 0.18950 0.21721 0.22107 0.22559 0.22954 0.25062 0.25111 0.25530 0.27162 0.27861 0.28375 0.28528 0.29871 0.31608 0.31844 0.32079 0.32218 0.33159 0.33674 0.33951 0.33984 0.33986 0.34081 0.34099 0.34114 0.34141 0.34175 0.34219 0.34241 0.34279 0.34315 0.34433 0.34491 0.34593 0.34878 0.35141 0.35428 0.36032 0.54188 0.57515 0.81444 RFO step: Lambda=-9.38258806D-08. 1 2 0.00069775 0.00000042 0.00000047 0.00000032 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 2.39680 2.97841 2.94035 2.93287 2.92777 2.91597 2.86365 2.10057 2.92141 2.09300 2.09348 2.86390 2.09468 2.10010 2.57406 2.86557 2.09102 2.08633 2.09122 2.09094 2.09147 2.08887 2.07897 2.57903 2.08042 2.09222 2.08606 2.09526 2.82069 2.07734 2.88361 2.07986 2.09189 2.09195 1.90181 1.89823 1.92678 1.92896 1.91261 1.89550 1.95791 1.97033 1.88086 1.88018 1.88519 1.88652 1.96998 1.90307 1.90525 1.90703 1.91755 1.85752 1.96682 1.91757 1.92305 1.91629 1.89629 1.83942 2.12250 2.02555 2.13509 1.92697 1.95437 1.93025 1.88845 1.87949 1.88190 1.92538 1.93909 1.95223 1.88316 1.88301 1.87841 2.17705 2.03541 2.06987 2.19414 2.04673 2.04135 1.94166 1.94778 1.93803 1.88594 1.86337 1.88371 2.12988 2.10517 2.04810 2.13553 2.11759 2.03006 1.92231 1.92797 1.92721 1.90950 1.90928 1.86668 -0.84116 1.28711 -2.91409 1.26274 -2.89217 -0.81019 -2.94242 -0.81414 1.26784 1.03740 -1.08537 -3.10802 -1.04750 3.11291 1.09026 -3.13583 1.02459 -0.99806 -3.04411 -0.93869 1.16066 -0.95705 1.14837 -3.03546 1.14156 -3.03621 -0.93686 -3.05470 -0.96707 1.13248 1.13372 -3.06184 -0.96229 -0.97501 1.11262 -3.07102 0.37259 -2.77818 -1.80632 1.32609 2.44297 -0.70781 2.22998 -0.96041 -1.88175 1.21104 0.15127 -3.03912 -0.71158 -2.85448 1.40954 1.40895 -0.73395 -2.75311 -2.84245 1.29784 -0.72133 0.20651 -2.98031 2.35013 -0.83669 -1.92973 1.16664 -0.04234 -3.13789 3.10901 0.01346 -0.96395 -3.07183 1.10881 2.16839 0.06051 -2.04203 3.11196 -0.03933 0.01904 -3.13225 -0.00384 3.13476 -3.13603 0.00256 -0.00157 -2.11291 2.10900 -3.14020 1.03164 -1.02962 -0.00012 -0.00005 -0.00001 0.00002 -0.00001 0.00002 0.00002 0.00000 0.00000 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 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -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 -0.00001 0.00002 -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 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00004 0.00007 -0.00010 0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00021 -0.00018 0.00000 0.00004 0.00001 0.00003 0.00010 0.00001 0.00005 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 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-0.00026 -0.00028 -0.00028 -0.00023 -0.00025 -0.00025 -0.00021 -0.00023 -0.00023 -0.00093 -0.00092 -0.00095 -0.00082 -0.00081 -0.00084 -0.00087 -0.00086 -0.00089 0.00012 0.00044 0.00024 0.00056 0.00020 0.00053 0.00037 0.00070 0.00032 0.00065 0.00040 0.00073 0.00020 0.00029 0.00026 0.00032 0.00040 0.00037 0.00031 0.00039 0.00036 -0.00021 -0.00035 -0.00029 -0.00043 -0.00030 -0.00044 0.00007 0.00021 -0.00028 -0.00014 0.00040 0.00043 0.00039 0.00072 0.00075 0.00072 -0.00002 0.00003 -0.00035 -0.00030 0.00047 0.00060 0.00042 0.00055 0.00065 0.00047 0.00121 0.00052 0.00035 0.00109 2.39656 2.97820 2.94033 2.93292 2.92775 2.91601 2.86376 2.10058 2.92144 2.09301 2.09348 2.86387 2.09468 2.10009 2.57405 2.86557 2.09101 2.08632 2.09122 2.09093 2.09148 2.08886 2.07897 2.57897 2.08043 2.09220 2.08606 2.09526 2.82095 2.07735 2.88355 2.07980 2.09200 2.09195 1.90179 1.89830 1.92668 1.92898 1.91258 1.89557 1.95796 1.97027 1.88085 1.88008 1.88528 1.88655 1.97001 1.90313 1.90517 1.90706 1.91752 1.85751 1.96685 1.91753 1.92310 1.91623 1.89628 1.83944 2.12245 2.02564 2.13506 1.92696 1.95434 1.93030 1.88846 1.87948 1.88189 1.92539 1.93907 1.95220 1.88318 1.88303 1.87842 2.17704 2.03538 2.06991 2.19419 2.04665 2.04139 1.94161 1.94780 1.93803 1.88593 1.86339 1.88373 2.12987 2.10531 2.04797 2.13570 2.11801 2.02948 1.92268 1.92754 1.92708 1.90967 1.90960 1.86636 -0.84128 1.28686 -2.91435 1.26268 -2.89237 -0.81040 -2.94242 -0.81428 1.26770 1.03734 -1.08553 -3.10816 -1.04765 3.11267 1.09004 -3.13605 1.02427 -0.99837 -3.04437 -0.93898 1.16038 -0.95728 1.14812 -3.03571 1.14134 -3.03644 -0.93708 -3.05563 -0.96799 1.13153 1.13290 -3.06265 -0.96313 -0.97588 1.11176 -3.07191 0.37271 -2.77774 -1.80609 1.32665 2.44317 -0.70728 2.23035 -0.95971 -1.88143 1.21169 0.15167 -3.03839 -0.71138 -2.85419 1.40979 1.40927 -0.73355 -2.75274 -2.84214 1.29823 -0.72096 0.20629 -2.98066 2.34984 -0.83711 -1.93003 1.16621 -0.04227 -3.13768 3.10873 0.01333 -0.96355 -3.07140 1.10921 2.16911 0.06126 -2.04131 3.11194 -0.03930 0.01869 -3.13255 -0.00337 3.13536 -3.13561 0.00311 -0.00092 -2.11244 2.11022 -3.13968 1.03199 -1.02854 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000016 0.003371 0.000698 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.497610e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 13 14 14 14 13 3 4 7 8 6 10 15 5 16 17 9 18 19 9 11 20 21 22 23 24 25 26 12 27 28 29 30 13 31 14 32 33 34 1.2683 1.5761 1.556 1.552 1.5493 1.5431 1.5154 1.1116 1.5459 1.1076 1.1078 1.5155 1.1085 1.1113 1.3621 1.5164 1.1065 1.104 1.1066 1.1065 1.1068 1.1054 1.1001 1.3648 1.1009 1.1072 1.1039 1.1088 1.4926 1.0993 1.5259 1.1006 1.107 1.107 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 4 4 7 2 2 2 6 6 10 2 2 2 5 5 16 4 4 4 9 9 18 3 3 9 2 2 2 20 20 21 2 2 2 23 23 24 5 5 6 3 3 12 6 6 6 28 28 29 10 10 13 1 1 12 13 13 13 32 32 33 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 4 7 8 7 8 8 6 10 15 10 15 15 5 16 17 16 17 17 9 18 19 18 19 19 9 11 11 20 21 22 21 22 22 23 24 25 24 25 25 6 26 26 12 27 27 28 29 30 29 30 30 13 31 31 12 14 14 32 33 34 33 34 34 108.9657 108.7608 110.3966 110.5214 109.5846 108.6039 112.1801 112.8916 107.7654 107.7262 108.0133 108.0895 112.8716 109.0381 109.1629 109.2646 109.8676 106.4278 112.6902 109.8689 110.1825 109.7953 108.6492 105.3908 121.6102 116.0557 122.3319 110.4072 111.9774 110.5951 108.2005 107.6869 107.8251 110.316 111.1019 111.8548 107.8973 107.8885 107.6249 124.7359 116.6202 118.5949 125.7151 117.2692 116.9605 111.2491 111.5993 111.0412 108.0563 106.763 107.9288 122.0333 120.6172 117.3473 122.357 121.3291 116.3137 110.1403 110.4644 110.421 109.4062 109.3936 106.9531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 7 7 7 2 2 10 10 15 15 2 2 6 6 15 15 2 2 2 16 16 16 17 17 17 4 4 18 18 19 19 3 3 11 11 3 3 3 9 9 9 3 3 27 27 10 10 31 31 1 1 1 12 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 10 10 10 10 12 12 12 12 13 13 13 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 6 10 15 6 10 15 6 10 15 5 16 17 5 16 17 5 16 17 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 9 11 9 11 9 11 12 27 12 27 12 27 9 18 19 9 18 19 9 18 19 6 26 6 26 6 26 5 26 5 26 28 29 30 28 29 30 13 31 13 31 1 14 1 14 32 33 34 32 33 -48.1952 73.7462 -166.9651 72.3494 -165.7092 -46.4205 -168.5883 -46.647 72.6417 59.4386 -62.187 -178.0765 -60.0176 178.3568 62.4673 -179.6695 58.7049 -57.1847 -174.4148 -53.7831 66.501 -54.8349 65.7967 -173.9191 65.4064 -173.962 -53.6779 -175.0214 -55.4092 64.8862 64.9572 -175.4306 -55.1353 -55.8639 63.7483 -175.9563 21.348 -159.1781 -103.4948 75.9792 139.9718 -40.5543 127.7684 -55.0277 -107.8163 69.3875 8.6674 -174.1288 -40.7706 -163.5497 80.7606 80.727 -42.0521 -157.7419 -162.8602 74.3608 -41.329 11.8321 -170.759 134.6524 -47.9387 -110.5652 66.8437 -2.4261 -179.7879 178.1332 0.7714 -55.2302 -176.0028 63.5303 124.2395 3.467 -116.9999 178.3024 -2.2532 1.0909 -179.4648 -0.2198 179.6085 -179.6814 0.1469 -0.0899 -121.0609 120.8371 -179.9201 59.1089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.13849999999996 AuxInfo=1/0/N:11,14,7,8,5,9,12,10,4,6,13,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,10.3,11.3,14.1/rA:34O1CCCCC3CCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s2;s2;s5s6;s3;s6;s10;s1s12;s13;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.154529 0.000000 4.334752 1.569602 0.000000 5.432689 1.547058 2.542771 0.000000 6.143825 2.568278 2.998056 1.531289 0.000000 5.042992 2.569570 1.523350 2.904739 2.515614 0.000000 6.596573 1.548874 2.551013 2.536787 3.080545 3.170411 0.000000 4.959275 1.544274 2.580540 2.516242 3.905240 3.927419 2.482174 0.000000 5.815749 2.890586 2.510952 2.545405 1.499322 1.345187 3.362655 4.371900 0.000000 2.828039 2.567013 1.506740 3.201037 3.842365 2.470609 3.887413 2.938015 3.411466 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0.89569 0.91768 0.25216 0.17744 0.22568 1.17438 0.81398 0.75667 0.51422 0.91683 0.78645 0.92957 0.05692 0.27269 0.15537 1.17460 0.81391 0.79548 0.30870 0.94123 0.66815 0.87157 0.07494 0.16480 0.00934 1.17416 0.81426 0.73070 0.69137 0.90472 0.93434 0.91952 0.17403 0.23579 0.19588 0.51824 0.28768 0.52015 0.25417 0.51847 0.26291 0.51652 0.26520 0.51705 0.26090 0.51490 0.26795 0.51634 0.23950 0.51548 0.27372 0.51498 0.26893 0.51532 0.27188 0.51577 0.24811 0.52183 0.25521 0.51547 0.17740 0.51274 0.24759 0.51439 0.25417 0.51378 0.26710 0.52105 0.24038 0.50791 0.24173 0.50757 0.24237 0.51523 0.26178 1.6518 0.1133 -2.6524 3.1267 -85.8162 -84.8090 -88.7853 0.3062 11.4481 0.3776 0.6540 1.6612 -2.3151 0.3062 11.4481 0.3776 -14.5013 -12.6688 2.7219 -0.0591 -1.7100 -22.9376 11.5327 -1.6968 5.8081 -0.6903 -2940.9284 -1033.3984 -544.6815 -9.7691 103.0299 -17.4009 -2.2432 12.5336 -4.8701 -646.0645 -660.1662 -273.2716 -3.9790 -7.8918 -8.6434 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 0 172.13849999999996 AuxInfo=1/0/N:11,14,7,8,5,9,12,10,4,6,13,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,10.3,11.3,14.1/rA:34O1CCCCC3CCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s2;s2;s5s6;s3;s6;s10;s1s12;s13;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.229122 0.000000 4.411049 1.576109 0.000000 5.421445 1.555964 2.549352 0.000000 6.155555 2.584723 3.035699 1.545945 0.000000 5.067589 2.588715 1.543065 2.915910 2.550423 0.000000 6.685687 1.552008 2.542890 2.553987 3.060579 3.160980 0.000000 5.045907 1.549307 2.566425 2.537219 3.934411 3.937115 2.518589 0.000000 5.800451 2.907922 2.537671 2.548383 1.515510 1.362132 3.353609 4.389391 0.000000 2.896600 2.576551 1.515378 3.178038 3.859869 2.470083 3.896839 2.931586 3.405925 0.000000 5.393627 3.945358 2.595396 4.428218 3.950188 1.516395 4.336682 5.155175 2.522746 3.180908 0.000000 2.421377 3.723371 2.563888 4.512020 5.204759 3.481910 4.903749 3.747279 4.600560 1.364765 3.697630 0.000000 1.268330 4.950524 3.933911 5.490353 6.224899 4.715317 6.265244 4.767967 5.695094 2.500316 4.854415 1.492644 0.000000 2.439217 6.210215 5.126467 6.920901 7.654332 5.914683 7.395734 5.907715 7.016844 3.839751 5.783065 2.564333 1.525940 0.000000 4.895839 2.188340 1.111574 3.490274 3.954492 2.162748 2.639096 2.887953 3.332416 2.139631 2.702248 2.662737 4.151112 5.079241 0.000000 4.589001 2.184498 2.786401 1.107570 2.178646 3.222617 3.508471 2.752460 2.967645 2.843458 4.643510 4.137581 4.861502 6.351046 3.832429 0.000000 6.225348 2.186309 3.514035 1.107824 2.186616 3.963459 2.805579 2.741997 3.479938 4.142135 5.478641 5.426168 6.352764 7.769081 4.336747 1.774257 0.000000 6.346138 3.520885 3.915371 2.187106 1.108457 3.330895 4.128958 4.710434 2.159459 4.451527 4.615247 5.790065 6.617836 8.099558 4.915892 2.407623 2.621613 0.000000 7.202174 3.014112 3.690910 2.193280 1.111324 3.193203 2.926645 4.368315 2.146847 4.753844 4.499248 6.073836 7.194974 8.585013 4.426335 3.076674 2.420402 1.765670 0.000000 7.403393 2.197894 3.515701 2.761342 3.352480 4.106712 1.106519 2.806992 4.035288 4.747374 5.366675 5.802551 7.087612 8.257445 3.702958 3.774753 2.557230 4.303421 2.987842 0.000000 7.100012 2.215881 2.753374 2.872575 2.780833 2.799487 1.104037 3.499009 2.816461 4.235058 3.851361 5.277172 6.676367 7.816399 2.862364 3.877218 3.261267 3.869232 2.458038 1.790649 0.000000 6.905498 2.200372 2.839190 3.518878 4.100723 3.664595 1.106624 2.712762 4.162948 4.143494 4.576763 4.892784 6.305005 7.255732 2.488044 4.354924 3.784812 5.184085 3.995168 1.786909 1.786477 0.000000 5.973329 2.194319 3.532352 2.822253 4.254378 4.767293 2.724960 1.106479 4.999300 3.996060 6.072605 4.840717 5.791072 6.921170 3.846747 3.166386 2.570568 4.971387 4.492779 2.556480 3.778236 2.977560 0.000000 5.222050 2.204529 2.784234 3.511466 4.773499 4.276340 2.802483 1.106757 4.983049 3.145452 5.262231 3.608846 4.698040 5.608180 2.672941 3.753117 3.784715 5.639116 5.154811 3.232438 3.790417 2.538436 1.789379 0.000000 4.203375 2.212973 2.872105 2.764803 4.226849 4.223170 3.501181 1.105381 4.675738 2.651126 5.406568 3.381157 4.110158 5.311741 3.370585 2.518211 3.040001 4.810996 4.867496 3.801667 4.383251 3.764865 1.788167 1.785391 0.000000 6.506862 3.994011 3.531996 3.543417 2.236339 2.121358 4.271796 5.487903 1.100143 4.315133 2.718075 5.412404 6.434566 7.709389 4.218644 3.912669 4.387030 2.522582 2.617108 4.908550 3.547774 5.054748 6.074239 6.060596 5.762065 0.000000 2.545690 2.892929 2.244349 2.945871 3.647441 2.881547 4.372921 3.210985 3.435644 1.100910 3.757973 2.106411 2.670846 4.176110 3.118341 2.263645 3.871403 3.986722 4.667912 5.069831 4.707091 4.826419 4.143227 3.712851 2.663080 4.304997 0.000000 4.625753 4.366904 2.844509 4.882515 4.618003 2.177653 5.018059 5.349065 3.275373 2.888098 1.107154 3.063998 4.033732 4.852648 2.930174 4.870219 5.974428 5.186292 5.326152 6.067810 4.714879 5.181015 6.363538 5.387340 5.412125 3.530077 3.471869 0.000000 6.102319 4.749380 3.546352 4.972041 4.170484 2.179551 5.050646 6.071087 2.654994 4.102563 1.103896 4.666190 5.689449 6.619894 3.759271 5.193335 5.998276 4.667669 4.646041 6.007237 4.390034 5.400567 6.929453 6.271925 6.311454 2.381137 4.495805 1.789416 0.000000 6.062984 4.188754 2.904065 4.959324 4.570830 2.176268 4.261020 5.331420 3.234562 3.714488 1.108766 4.057217 5.336959 6.086831 2.581033 5.327765 5.936494 5.379985 4.933142 5.329930 3.744019 4.262940 6.222842 5.244129 5.744155 3.455422 4.492806 1.778553 1.789275 0.000000 3.369992 4.053228 2.823912 5.111907 5.754752 3.757636 4.957854 4.067263 5.028786 2.144567 3.710657 1.099282 2.223500 2.702556 2.464262 4.930108 6.005736 6.471323 6.502737 5.923739 5.305823 4.716807 5.153978 3.646571 3.932726 5.808941 3.096605 3.101620 4.746907 3.769729 0.000000 2.564863 7.060983 6.042424 7.629396 8.376666 6.781056 8.330123 6.696525 7.796146 4.657089 6.672830 3.494322 2.167114 1.100612 6.097492 6.943318 8.446440 8.714390 9.358653 9.149275 8.767702 8.247935 7.664415 6.473782 5.977915 8.457199 4.787544 5.703658 7.437458 7.063270 3.778170 0.000000 3.166432 6.546363 5.274552 7.315534 7.871899 5.863586 7.612112 6.447695 7.038201 4.142213 5.449890 2.840721 2.176022 1.106982 5.110359 6.836478 8.243493 8.353403 8.771813 8.559665 7.904002 7.427664 7.510826 6.098027 5.985633 7.623211 4.612939 4.446757 6.223707 5.674270 2.712001 1.801773 0.000000 3.164774 6.231187 5.282287 7.117902 7.992193 6.280059 7.317177 5.720595 7.437791 4.137461 6.226119 2.839211 2.175493 1.107012 5.074213 6.635379 7.884294 8.536695 8.851351 8.139439 7.843304 7.039475 6.681144 5.249097 5.191474 8.216855 4.613688 5.392892 7.160269 6.376809 2.708320 1.801658 1.779196 0.000000 1.0289544 0.3962825 0.3526623 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= 179 179 179 179 179 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 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= 7750 NPrTT= 38580 LenC2= 7268 LenP2D= 24393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.56D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 179 179 179 179 179 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -581.390537135463 -581.528041252291 -0.137504116828 -581.673180143944 -0.145138891653 -579.094611619587 2.578568524357 -581.444108579040 -2.349496959453 -581.754670513991 -0.310561934951 -581.769835243731 -0.015164729740 -581.772162531795 -0.002327288064 -581.772389842985 -0.000227311190 -581.772391885016 -0.000002042031 -581.772395209300 -0.000003324284 -581.772719523276 -0.000324313977 -581.772720240848 -0.000000717572 -581.772720209074 0.000000031774 -581.772720258018 -0.000000048944 -581.772720264344 -0.000000006326 -581.772720264755 -0.000000000410 -581.772720264767 -0.000000000013 -581.772720264760 0.000000000008 -581.772720265 19 5.793698653211e+02 -3.176778192201e+03 1.103440970069e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773313. IVT= 118338 IEndB= 118338 NGot= 4160749568 MDV= 4027941036 LenX= 4027941036 LenY= 4027908195 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.49854294e-01 4.45744862e-02 -1.04354054e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 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 1 1 1 1 1 1 -0.001818695 -0.000360265 0.055810409 0.006044469 0.008057935 0.002192930 0.003893451 0.004362356 -0.000403429 -0.003121233 -0.002505458 0.000335224 0.001864408 0.000676647 0.000372781 -0.002406061 -0.003958974 -0.004362330 -0.000948600 -0.004612562 0.000544542 -0.001871368 -0.003418941 0.001280627 0.004497771 0.004056825 0.007431980 0.024370793 0.001466513 -0.001191364 0.000797522 -0.000030776 0.001410187 -0.020336741 -0.000678256 0.000334479 0.005996714 -0.000245919 -0.044106129 0.000412827 0.004117752 -0.007856663 -0.003484268 0.000517232 -0.006735334 -0.006672013 0.000586512 0.002863025 0.002795581 0.006193401 -0.000784737 0.003263892 -0.001804771 0.007563383 0.009416045 0.000374219 -0.001090542 0.002838201 0.005426913 0.002536484 0.002848729 -0.006827922 0.000623371 -0.003244582 0.001621460 -0.006040275 0.005536560 0.003801131 0.000262299 -0.004030484 0.000741002 -0.005809301 -0.005709746 -0.000724168 0.004018924 0.003110680 -0.007812731 0.000627859 -0.002307379 -0.000272687 0.008035288 -0.008701755 -0.001605970 -0.001103568 0.003554754 -0.003956953 0.002214585 -0.002457231 -0.000218453 -0.008758072 0.000088866 0.000047343 -0.008716566 -0.007106806 0.001978454 0.003668307 -0.006728705 -0.004607709 0.001670941 -0.000385593 -0.000383178 -0.006839315 0.055810409 0.008707972 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -581.781157511213 -581.781194508072 -0.000036996858 -581.781193155763 0.000001352309 -581.781495689378 -0.000302533615 -581.781496110458 -0.000000421080 -581.781495886827 0.000000223630 -581.781496185973 -0.000000299145 -581.781496190691 -0.000000004718 -581.781496192080 -0.000000001389 -581.781496192229 -0.000000000149 -581.781496192228 0.000000000001 -581.781496192232 -0.000000000004 -581.781496192 12 5.786358141192e+02 -3.161376905422e+03 1.096177103438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773313. IVT= 118338 IEndB= 118338 NGot= 4160749568 MDV= 4027941036 LenX= 4027941036 LenY= 4027908195 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.741919 -9.981579 -9.919745 -9.915946 -9.913369 -9.908925 -9.905762 -9.896990 -9.894797 -9.894091 -9.891193 -9.887848 -9.880617 -9.879898 -0.934964 -0.778176 -0.721259 -0.711407 -0.685187 -0.665045 -0.621825 -0.615545 -0.606234 -0.558067 -0.532036 -0.494897 -0.471774 -0.445453 -0.422646 -0.417483 -0.404151 -0.399424 -0.393197 -0.387992 -0.376116 -0.364654 -0.358065 -0.349892 -0.345615 -0.341170 -0.333449 -0.330405 -0.317328 -0.312803 -0.310667 -0.310172 -0.304727 -0.276068 -0.269687 -0.265860 -0.230383 -0.205278 -0.192284 -0.088817 -0.011784 0.023950 0.074685 0.088735 0.096391 0.102417 0.106956 0.108284 0.117046 0.122808 0.130172 0.132303 0.136862 0.141646 0.146355 0.152610 0.153140 0.163672 0.171095 0.174937 0.179331 0.182481 0.185693 0.192186 0.196788 0.197943 0.202762 0.217358 0.228674 0.234184 0.236897 0.242499 0.247210 0.256301 0.262052 0.267366 0.273002 0.289189 0.290852 0.298025 0.316117 0.327906 0.335575 0.344024 0.353045 0.359697 0.365285 0.373906 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3.055501 2.974884 2.749090 2.699792 2.674044 2.707276 2.620208 2.704330 2.815651 2.624624 2.655401 2.643736 2.736673 2.690625 2.592657 2.779799 2.663198 2.703883 2.826019 2.732586 2.781961 2.938472 2.920541 3.100957 5.096054 57.410447 57.411803 57.400774 57.403025 57.408577 57.386163 57.397455 57.400167 57.395458 57.380544 57.400342 57.383686 57.400602 105.845897 5.786358141192D+02 PT3426.800S 2017-06-16T20:41:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 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 H H H H H H -0.205518 0.348636 -0.288335 -0.513011 -0.456244 0.428694 -0.776202 -0.771058 -0.413531 -0.132906 -0.844084 -0.377086 0.177289 -0.774769 0.194083 0.225674 0.218622 0.218275 0.222055 0.217150 0.244159 0.210800 0.216096 0.212795 0.236120 0.222959 0.307131 0.239673 0.231439 0.219119 0.238571 0.250357 0.250062 0.222985 0.00000 -9.90892 -9.90576 -9.89699 -9.89480 -9.89409 -9.89119 -9.88785 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176 177 178 179 180 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.74192 -9.98158 -9.91974 -9.91595 -9.91337 -9.90892 -9.90576 -9.89699 -9.89480 -9.89409 -9.89119 -9.88785 -9.88062 -9.87990 -0.93496 -0.77818 -0.72126 -0.71141 -0.68519 -0.66505 -0.62183 -0.61555 -0.60623 -0.55807 -0.53204 -0.49490 -0.47177 -0.44545 -0.42265 -0.41748 -0.40415 -0.39942 -0.39320 -0.38799 -0.37612 -0.36465 -0.35806 -0.34989 -0.34561 -0.34117 -0.33345 -0.33041 -0.31733 -0.31280 -0.31067 -0.31017 -0.30473 -0.27607 -0.26969 -0.26586 -0.23038 -0.20528 -0.19228 -0.08882 -0.01178 0.02395 0.07468 0.08873 0.09639 0.10242 0.10696 0.10828 0.11705 0.12281 0.13017 0.13230 0.13686 0.14165 0.14635 0.15261 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13255 0.85916 0.97679 0.86507 1.34829 0.96066 1.05401 0.46309 0.35908 0.21839 1.17440 0.81402 0.72403 0.50019 0.84959 0.84695 0.85767 -0.04715 -0.03255 -0.03245 1.17431 0.81391 0.71922 0.70340 0.86554 0.86464 0.90448 0.06144 0.04836 0.13602 1.17430 0.81417 0.72129 0.65387 0.90124 0.88064 0.87458 0.21130 0.14420 0.12308 1.17426 0.81422 0.72342 0.64796 0.90055 0.86188 0.91182 0.17372 0.04844 0.19513 1.17446 0.81399 0.75215 0.39009 0.84803 0.86543 0.83458 0.02175 -0.17418 0.06289 1.17425 0.81423 0.72311 0.71843 0.88790 0.92634 0.89119 0.18664 0.24626 0.19754 1.17426 0.81424 0.72304 0.72923 0.90936 0.87730 0.91804 0.20494 0.16364 0.24708 1.17443 0.81408 0.74547 0.55737 0.85256 0.90460 0.83013 0.16168 0.15893 0.18475 1.17453 0.81381 0.76553 0.51445 0.92314 0.67619 0.94858 -0.01343 0.19557 0.12011 1.17420 0.81428 0.72231 0.74238 0.92605 0.89039 0.91143 0.24571 0.18078 0.23011 1.17441 0.81402 0.75287 0.53692 0.90890 0.78772 0.91710 0.02669 0.28104 0.13817 1.17467 0.81395 0.79403 0.33825 0.93021 0.66127 0.85490 0.06214 0.17263 0.01128 1.17421 0.81427 0.72753 0.71770 0.89289 0.91565 0.92453 0.18433 0.20875 0.22475 0.51321 0.28930 0.51595 0.26334 0.51415 0.27389 0.51148 0.27357 0.51083 0.26908 0.51084 0.27549 0.51199 0.24813 0.51125 0.28055 0.51092 0.27719 0.51086 0.27904 0.51153 0.25291 0.51581 0.27086 0.51036 0.19737 0.50807 0.25113 0.51061 0.26079 0.50811 0.27215 0.51395 0.26051 0.50634 0.23978 0.50438 0.26276 0.50431 0.26191 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 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 H H H H H H -0.237098 0.345290 -0.291308 -0.498671 -0.451381 0.410807 -0.765900 -0.761148 -0.383995 -0.118477 -0.837655 -0.337834 0.186684 -0.784603 0.197484 0.220708 0.211956 0.214955 0.220091 0.213673 0.239876 0.208196 0.211889 0.210101 0.235563 0.213330 0.292268 0.240807 0.228595 0.219738 0.225536 0.253879 0.232868 0.233777 0.00000 7.09139115e-01 -9.59401893e-02 -1.15136770e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8025 -0.2439 -2.9265 3.4457 -86.0038 -85.2552 -89.2408 1.5635 12.5166 0.0701 0.8295 1.5781 -2.4075 1.5635 12.5166 0.0701 -15.0374 -18.2140 0.5549 1.7479 -7.2078 -25.0417 11.6502 -4.5786 4.2076 0.5562 -2990.6069 -1035.4216 -565.5587 -19.6535 123.4790 -42.3696 -4.9474 26.8492 -7.9164 -672.4734 -667.5481 -273.2141 -12.6802 3.8076 -14.2223 0 -581.7814962 2.694E-9 2.793E-5 0.6166932,1.1732569,-1.7899501,1.162452,9.3058131,0.0520893 C01 [X(C13H20O1)] 0.7091391 -0.0959402 -1.1513677 @ 0.000016327 -0.000011972 -0.000113564 -0.000015577 -0.000017569 -0.000004834 0.000050173 0.000047295 -0.000004686 -0.000016535 -0.000008049 0.000003311 0.000007720 -0.000004163 -0.000016698 -0.000030956 -0.000015469 0.000010454 0.000012881 -0.000002678 -0.000012388 -0.000008395 -0.000005756 0.000015442 0.000002313 0.000005962 0.000003295 -0.000033825 -0.000026722 0.000007695 0.000018698 -0.000008660 -0.000006440 0.000050603 0.000002077 -0.000052832 -0.000066400 0.000005893 0.000201536 -0.000011333 0.000023597 0.000034643 -0.000000752 0.000015413 -0.000005228 0.000001282 -0.000001655 0.000005944 0.000001758 -0.000001766 -0.000006365 -0.000004565 -0.000006057 -0.000003303 0.000000743 -0.000006382 -0.000000873 -0.000005029 0.000000359 -0.000001083 -0.000005062 0.000006416 -0.000001574 0.000001757 0.000004806 -0.000003401 -0.000002275 -0.000003180 0.000006665 0.000000296 0.000001527 -0.000000116 -0.000001010 -0.000007100 0.000002157 0.000007912 -0.000002339 -0.000009468 0.000002765 0.000017202 0.000005555 0.000002992 0.000004543 -0.000003180 -0.000003115 0.000002571 -0.000007947 -0.000002983 0.000003530 -0.000004571 -0.000018680 0.000009241 -0.000001489 0.000005181 -0.000004610 -0.000004410 0.000022189 -0.000009976 -0.000020108 0.000020905 -0.000006327 -0.000012141 172.13849999999996 AuxInfo=1/0/N:11,14,7,8,5,9,12,10,4,6,13,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,10.3,11.3,14.1/rA:34O1CCCCC3CCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s2;s2;s5s6;s3;s6;s10;s1s12;s13;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000090389 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:11,14,7,8,5,9,12,10,4,6,13,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,10.3,11.3,14.1/rA:34O1CCCCC3CCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s2;s2;s5s6;s3;s6;s10;s1s12;s13;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15413.inp" -scrdir="/scratch/" chk=000090389-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 000090389 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 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 1 1 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000195 0.000044 0.014996 0.003506 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.702879e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 904.7825041888 180 416 180 53 53 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 0 172.13849999999996 AuxInfo=1/0/N:11,14,7,8,5,9,12,10,4,6,13,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,10.3,11.3,14.1/rA:34O1CCCCC3CCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s2;s2;s5s6;s3;s6;s10;s1s12;s13;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.229122 0.000000 4.411049 1.576109 0.000000 5.421445 1.555964 2.549352 0.000000 6.155554 2.584723 3.035699 1.545945 0.000000 5.067588 2.588716 1.543065 2.915911 2.550423 0.000000 6.685687 1.552007 2.542889 2.553987 3.060578 3.160980 0.000000 5.045907 1.549307 2.566426 2.537219 3.934410 3.937116 2.518589 0.000000 5.800451 2.907922 2.537671 2.548383 1.515510 1.362133 3.353609 4.389391 0.000000 2.896600 2.576551 1.515378 3.178039 3.859869 2.470083 3.896838 2.931587 3.405925 0.000000 5.393627 3.945359 2.595396 4.428218 3.950187 1.516395 4.336681 5.155176 2.522746 3.180907 0.000000 2.421377 3.723371 2.563888 4.512019 5.204759 3.481909 4.903749 3.747279 4.600560 1.364764 3.697630 0.000000 1.268330 4.950524 3.933911 5.490354 6.224899 4.715317 6.265244 4.767967 5.695095 2.500316 4.854416 1.492644 0.000000 2.439218 6.210215 5.126467 6.920901 7.654332 5.914683 7.395734 5.907714 7.016844 3.839751 5.783066 2.564334 1.525940 0.000000 4.895839 2.188341 1.111574 3.490275 3.954491 2.162747 2.639096 2.887954 3.332416 2.139631 2.702248 2.662737 4.151112 5.079241 0.000000 4.589002 2.184497 2.786402 1.107569 2.178646 3.222618 3.508470 2.752460 2.967645 2.843458 4.643511 4.137580 4.861502 6.351047 3.832429 0.000000 6.225348 2.186308 3.514035 1.107823 2.186616 3.963460 2.805579 2.741996 3.479937 4.142135 5.478641 5.426167 6.352764 7.769081 4.336747 1.774257 0.000000 6.346137 3.520885 3.915371 2.187106 1.108458 3.330895 4.128959 4.710435 2.159459 4.451527 4.615247 5.790064 6.617836 8.099559 4.915891 2.407623 2.621613 0.000000 7.202173 3.014112 3.690910 2.193280 1.111324 3.193203 2.926645 4.368315 2.146846 4.753844 4.499248 6.073836 7.194974 8.585013 4.426335 3.076674 2.420402 1.765670 0.000000 7.403393 2.197894 3.515701 2.761342 3.352479 4.106712 1.106519 2.806992 4.035288 4.747374 5.366674 5.802551 7.087612 8.257445 3.702958 3.774753 2.557229 4.303422 2.987842 0.000000 7.100012 2.215881 2.753374 2.872576 2.780833 2.799488 1.104037 3.499010 2.816461 4.235059 3.851361 5.277171 6.676367 7.816400 2.862365 3.877218 3.261267 3.869233 2.458038 1.790648 0.000000 6.905497 2.200372 2.839190 3.518878 4.100722 3.664594 1.106623 2.712762 4.162947 4.143494 4.576762 4.892784 6.305005 7.255732 2.488044 4.354923 3.784811 5.184085 3.995167 1.786909 1.786476 0.000000 5.973329 2.194318 3.532352 2.822253 4.254378 4.767293 2.724960 1.106478 4.999300 3.996060 6.072605 4.840717 5.791072 6.921169 3.846747 3.166385 2.570568 4.971387 4.492778 2.556480 3.778236 2.977559 0.000000 5.222050 2.204529 2.784234 3.511466 4.773499 4.276341 2.802483 1.106757 4.983049 3.145452 5.262231 3.608846 4.698040 5.608180 2.672942 3.753117 3.784715 5.639117 5.154811 3.232437 3.790417 2.538436 1.789379 0.000000 4.203375 2.212972 2.872105 2.764803 4.226848 4.223169 3.501181 1.105380 4.675738 2.651126 5.406567 3.381157 4.110158 5.311741 3.370584 2.518211 3.040001 4.810996 4.867495 3.801666 4.383251 3.764865 1.788167 1.785391 0.000000 6.506861 3.994011 3.531996 3.543418 2.236340 2.121358 4.271796 5.487903 1.100143 4.315132 2.718075 5.412403 6.434566 7.709388 4.218643 3.912670 4.387030 2.522582 2.617108 4.908550 3.547775 5.054748 6.074239 6.060596 5.762064 0.000000 2.545690 2.892929 2.244349 2.945872 3.647441 2.881546 4.372921 3.210985 3.435644 1.100910 3.757973 2.106410 2.670846 4.176111 3.118340 2.263645 3.871403 3.986722 4.667911 5.069830 4.707091 4.826419 4.143227 3.712852 2.663080 4.304996 0.000000 4.625753 4.366904 2.844509 4.882515 4.618002 2.177653 5.018058 5.349065 3.275373 2.888098 1.107154 3.063998 4.033733 4.852649 2.930173 4.870219 5.974428 5.186292 5.326152 6.067809 4.714879 5.181014 6.363537 5.387339 5.412124 3.530076 3.471869 0.000000 6.102319 4.749381 3.546352 4.972041 4.170484 2.179551 5.050645 6.071087 2.654994 4.102563 1.103895 4.666189 5.689449 6.619894 3.759270 5.193336 5.998276 4.667669 4.646041 6.007237 4.390034 5.400567 6.929453 6.271925 6.311453 2.381136 4.495805 1.789415 0.000000 6.062984 4.188755 2.904065 4.959325 4.570830 2.176267 4.261019 5.331420 3.234563 3.714488 1.108765 4.057216 5.336959 6.086831 2.581033 5.327766 5.936494 5.379984 4.933142 5.329930 3.744019 4.262940 6.222841 5.244129 5.744155 3.455421 4.492805 1.778552 1.789274 0.000000 3.369992 4.053229 2.823912 5.111907 5.754752 3.757636 4.957853 4.067263 5.028786 2.144567 3.710657 1.099282 2.223500 2.702556 2.464262 4.930108 6.005736 6.471323 6.502737 5.923739 5.305823 4.716806 5.153978 3.646571 3.932726 5.808940 3.096605 3.101620 4.746906 3.769729 0.000000 2.564864 7.060984 6.042425 7.629397 8.376666 6.781056 8.330123 6.696525 7.796147 4.657089 6.672830 3.494323 2.167115 1.100613 6.097493 6.943319 8.446441 8.714390 9.358653 9.149275 8.767702 8.247936 7.664415 6.473782 5.977915 8.457199 4.787545 5.703659 7.437458 7.063270 3.778170 0.000000 3.166432 6.546364 5.274552 7.315535 7.871899 5.863586 7.612111 6.447695 7.038202 4.142213 5.449891 2.840722 2.176022 1.106982 5.110359 6.836479 8.243494 8.353403 8.771813 8.559665 7.904002 7.427664 7.510826 6.098028 5.985633 7.623211 4.612940 4.446758 6.223707 5.674270 2.712001 1.801773 0.000000 3.164774 6.231187 5.282287 7.117902 7.992193 6.280059 7.317176 5.720595 7.437791 4.137461 6.226120 2.839212 2.175493 1.107012 5.074214 6.635379 7.884294 8.536695 8.851351 8.139438 7.843304 7.039475 6.681144 5.249097 5.191473 8.216854 4.613688 5.392892 7.160269 6.376809 2.708320 1.801658 1.779196 0.000000 C13H20O 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 0 172.13849999999996 AuxInfo=1/0/N:11,14,7,8,5,9,12,10,4,6,13,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,10.3,11.3,14.1/rA:34O1CCCCC3CCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s2;s2;s5s6;s3;s6;s10;s1s12;s13;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0289544 0.3962825 0.3526623 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= 7750 NPrTT= 38580 LenC2= 7268 LenP2D= 24393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.56D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 179 179 179 179 179 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -581.416947442611 -581.544869299353 -0.127921856743 -581.651653223296 -0.106783923942 -579.173861268655 2.477791954640 -581.462213487868 -2.288352219213 -581.761451947841 -0.299238459973 -581.776585836519 -0.015133888679 -581.780849118082 -0.004263281562 -581.781229518639 -0.000380400557 -581.781238264328 -0.000008745689 -581.781242827310 -0.000004562981 -581.781464899841 -0.000222072532 -581.781465251637 -0.000000351796 -581.781465118105 0.000000133533 -581.781465290697 -0.000000172593 -581.781465298486 -0.000000007789 -581.781465298681 -0.000000000194 -581.781465298797 -0.000000000117 -581.781465298786 0.000000000012 -581.781465299 19 5.786360298068e+02 -3.161377240589e+03 1.096177241294e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773257. IVT= 118282 IEndB= 118282 NGot= 402653184 MDV= 269844708 LenX= 269844708 LenY= 269811867 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= 16290 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664839. 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= 16290 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= 6.73D-15 1.00D-09 XBig12= 3.16D+02 1.09D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.73D-15 1.00D-09 XBig12= 6.55D+01 1.89D+00. 102 vectors produced by pass 2 Test12= 6.73D-15 1.00D-09 XBig12= 1.58D-01 3.88D-02. 102 vectors produced by pass 3 Test12= 6.73D-15 1.00D-09 XBig12= 5.01D-05 7.01D-04. 45 vectors produced by pass 4 Test12= 6.73D-15 1.00D-09 XBig12= 2.82D-09 4.54D-06. 3 vectors produced by pass 5 Test12= 6.73D-15 1.00D-09 XBig12= 1.80D-13 3.72D-08. 1 vectors produced by pass 6 Test12= 6.73D-15 1.00D-09 XBig12= 1.60D-16 1.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 457 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.326 -2.093 123.635 -12.841 -1.893 126.763 308.217 -7.512 186.186 -31.321 -6.260 247.211 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1869.600S 2017-06-16T20:49:46.000+02:00 -18.74191 -9.98158 -9.91974 -9.91594 -9.91337 -9.90892 -9.90575 -9.89699 -9.89480 -9.89409 -9.89119 -9.88785 -9.88061 -9.87989 -0.93496 -0.77818 -0.72125 -0.71141 -0.68519 -0.66504 -0.62182 -0.61555 -0.60623 -0.55807 -0.53203 -0.49490 -0.47177 -0.44545 -0.42264 -0.41748 -0.40415 -0.39942 -0.39319 -0.38799 -0.37611 -0.36465 -0.35807 -0.34989 -0.34561 -0.34117 -0.33345 -0.33041 -0.31733 -0.31280 -0.31067 -0.31017 -0.30473 -0.27607 -0.26969 -0.26586 -0.23038 -0.20528 -0.19228 -0.08881 -0.01179 0.02395 0.07469 0.08874 0.09639 0.10242 0.10696 0.10828 0.11705 0.12281 0.13017 0.13231 0.13687 0.14164 0.14636 0.15262 0.15314 0.16367 0.17110 0.17494 0.17934 0.18248 0.18569 0.19219 0.19679 0.19794 0.20277 0.21736 0.22867 0.23419 0.23690 0.24251 0.24721 0.25630 0.26206 0.26737 0.27301 0.28919 0.29086 0.29803 0.31612 0.32790 0.33558 0.34403 0.35306 0.35969 0.36529 0.37391 0.38622 0.39565 0.40183 0.41191 0.42033 0.43557 0.44015 0.44756 0.44935 0.45613 0.48046 0.48857 0.50725 0.50890 0.51512 0.54059 0.54489 0.55654 0.56485 0.58856 0.61102 0.63587 0.64702 0.67063 0.68212 0.72070 0.74504 0.76382 0.78633 0.81374 0.86574 0.87757 0.88250 0.89498 0.91994 0.93316 0.94029 0.97639 1.00397 1.01379 1.02581 1.04793 1.05373 1.07576 1.08874 1.09332 1.10095 1.10701 1.12032 1.14032 1.16404 1.17446 1.18655 1.22451 1.23078 1.26272 1.27510 1.30350 1.32960 1.34985 1.40665 1.46905 1.48249 1.64775 22.36496 22.44304 22.53699 22.54983 22.61160 22.61972 22.63601 22.65960 22.67331 22.67567 22.72200 22.72990 22.76511 41.54184 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 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 H H H H H H -0.237108 0.345546 -0.291492 -0.498625 -0.451328 0.410789 -0.766020 -0.761098 -0.384035 -0.118283 -0.837681 -0.337932 0.186723 -0.784626 0.197482 0.220684 0.211934 0.214939 0.220067 0.213675 0.239873 0.208194 0.211862 0.210092 0.235559 0.213348 0.292231 0.240809 0.228599 0.219745 0.225537 0.253884 0.232872 0.233785 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 O C C C C C C C C C C C C C -0.237108 0.345546 -0.094010 -0.066008 -0.016322 0.410789 -0.104277 -0.103585 -0.170687 0.173948 -0.148528 -0.112395 0.186723 -0.064086 0.00000 -7.03951418e-01 1.56137720e-01 -1.14808663e+00 1.88325680e+02 -2.09291521e+00 1.23634772e+02 -1.28408913e+01 -1.89313758e+00 1.26762548e+02 -9.1221 0.0005 0.0006 0.0008 3.8119 8.5058 33.4631 48.3784 64.0968 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 33.3417 48.2134 64.0841 97.8052 113.8075 142.6553 160.8179 177.8613 192.8305 204.7785 239.0854 251.8681 266.5748 287.8501 312.5412 334.3283 347.1425 399.3469 409.4489 444.4131 467.7939 506.2202 539.6181 574.5073 620.0809 631.8780 727.7494 802.6963 825.2389 850.0060 881.0405 885.6185 920.9917 935.6077 938.6897 948.9564 962.8016 986.3039 1001.6774 1012.6651 1027.0790 1030.5563 1045.9652 1092.9196 1094.9654 1131.2034 1140.8921 1172.2078 1187.2544 1201.6054 1218.7530 1240.0477 1264.0037 1280.8206 1302.3003 1323.6119 1332.0781 1338.3342 1346.6005 1365.6912 1373.5542 1394.1770 1394.5974 1442.5955 1455.3784 1456.8550 1460.0487 1460.2681 1466.7040 1474.0359 1477.3334 1479.6947 1489.8009 1577.4258 1645.5393 1684.6558 2950.8318 2953.9259 2960.1987 2967.3455 2970.6318 2977.0229 2980.7928 3003.4882 3033.5209 3036.2699 3058.1637 3059.4758 3064.1807 3068.6752 3076.9862 3078.6477 3090.5333 3091.6022 3102.7167 3123.2414 3.2729 3.5537 4.1156 1.0811 3.8551 2.8419 1.4670 1.8216 2.0727 1.1192 1.1833 3.0140 2.2331 1.8340 2.6483 2.4204 2.8311 2.8943 2.4751 3.1387 3.5418 2.8967 3.4701 2.7518 3.4246 3.1214 2.0677 1.8573 1.6551 2.5571 2.0635 2.0078 2.3206 1.5667 2.0879 1.7345 1.8255 1.4164 1.2298 1.4772 1.7927 1.7426 1.5290 1.6086 3.0645 1.7149 1.6792 1.4920 2.1715 2.6911 1.7159 1.6913 1.8961 1.3542 1.5667 1.7768 1.6305 1.4611 1.5970 1.2648 1.2012 1.2092 1.2339 1.0878 1.0503 1.0763 1.0555 1.0483 1.0558 1.0573 1.0670 1.0761 1.0575 7.6191 6.2743 6.6874 1.0648 1.0795 1.0408 1.0355 1.0369 1.0374 1.0624 1.0909 1.0959 1.1020 1.0995 1.0964 1.0985 1.0992 1.0989 1.0982 1.0907 1.0906 1.0896 1.0994 0.0021 0.0049 0.0100 0.0061 0.0294 0.0341 0.0224 0.0340 0.0454 0.0277 0.0399 0.1127 0.0935 0.0895 0.1524 0.1594 0.2010 0.2720 0.2445 0.3652 0.4566 0.4374 0.5953 0.5351 0.7758 0.7343 0.6452 0.7051 0.6641 1.0885 0.9437 0.9278 1.1597 0.8080 1.0839 0.9203 0.9970 0.8118 0.7270 0.8925 1.1142 1.0904 0.9856 1.1321 2.1647 1.2929 1.2878 1.2079 1.8034 2.2893 1.5017 1.5323 1.7849 1.3089 1.5655 1.8340 1.7047 1.5419 1.7062 1.3899 1.3353 1.3848 1.4139 1.3338 1.3108 1.3459 1.3256 1.3171 1.3381 1.3536 1.3720 1.3882 1.3829 11.1700 10.0100 11.1823 5.4627 5.5500 5.3737 5.3718 5.3912 5.4170 5.5614 5.7979 5.9417 5.9859 6.0586 6.0464 6.0769 6.0983 6.1298 6.1328 6.1380 6.1416 6.1804 6.3184 2.8973 1.5970 1.6783 0.0263 2.9623 0.5851 0.4235 0.3298 0.5288 0.2167 0.6199 0.9151 1.2809 2.7348 0.3565 0.5696 0.2409 0.7239 1.2845 3.5849 0.3730 5.0354 31.5695 3.4547 0.5408 0.7597 10.1755 13.0025 13.4655 3.4399 1.7951 0.6908 1.7424 1.2975 3.6420 35.4948 1.9731 1.2755 35.4995 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