Gaussian 09 GINC-KIMIK2029 CBGUSER 000228935 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.1219999999999 0 1 AuxInfo=1/0/N:14,15,11,12,7,8,13,10,9,16,6,5,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:10.3,13.1/rA:37OOOO1NCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s6;s6;s1;s2s9;s7;s8;s3s9;s11;s12;s3s4s5;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14072.inp" -scrdir="/scratch/" chk=000228935.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228935 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 6 9 6 10 13 16 16 16 36 37 7 8 11 17 18 12 19 20 10 13 21 22 23 14 24 25 15 26 27 28 29 30 31 32 33 34 35 1.457 1.4402 1.4461 1.4448 1.4558 1.3886 1.2137 1.3854 1.01 1.0088 1.5309 1.5276 1.5318 1.1078 1.1081 1.5324 1.1073 1.1105 1.5391 1.5358 1.1119 1.107 1.1021 1.526 1.1082 1.1101 1.5261 1.1077 1.1109 1.1035 1.1082 1.0961 1.0958 1.0962 1.096 1.0964 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 6 6 13 16 16 36 1 1 1 2 2 7 6 6 6 11 11 17 6 6 6 12 12 19 1 1 1 10 10 13 2 2 2 9 9 22 7 7 7 14 14 24 8 8 8 15 15 26 3 3 3 9 9 28 11 11 11 30 30 31 12 12 12 33 33 34 3 3 4 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 9 10 16 36 37 37 2 7 8 7 8 8 11 17 18 17 18 18 12 19 20 19 20 20 10 13 21 13 21 21 9 22 23 22 23 23 14 24 25 24 25 25 15 26 27 26 27 27 9 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 4 5 5 110.2625 110.5035 116.179 118.8744 120.647 117.1554 105.1693 110.1833 105.9103 108.2457 108.8386 117.7785 112.2293 109.1033 109.1282 110.3951 110.8163 104.8957 112.3243 109.3248 108.3667 111.0406 109.9855 105.5421 104.9776 106.9013 104.9657 114.6682 113.6408 110.7902 105.7066 107.1854 105.3389 114.2659 113.6846 109.9558 111.7274 109.8796 109.2852 109.7713 110.1401 105.8681 111.5461 110.0965 109.1322 109.8062 110.0087 106.103 109.1161 109.9507 101.7969 113.6943 111.21 110.4106 111.1017 111.7762 111.653 107.3835 107.3779 107.3103 111.0615 111.5987 111.7595 107.2989 107.4835 107.4078 124.0333 108.736 127.1976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 9 9 9 6 6 6 10 10 10 6 6 6 16 16 16 13 13 36 36 37 37 1 1 1 2 2 2 8 8 8 1 1 1 2 2 2 7 7 7 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 1 1 1 13 13 13 21 21 21 1 1 1 10 10 10 21 21 21 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 9 9 9 6 6 6 10 10 10 13 13 13 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 2 7 8 10 13 21 1 7 8 9 22 23 9 28 29 4 5 3 4 3 4 11 17 18 11 17 18 11 17 18 12 19 20 12 19 20 12 19 20 14 24 25 14 24 25 14 24 25 15 26 27 15 26 27 15 26 27 2 22 23 2 22 23 2 22 23 3 28 29 3 28 29 3 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 -19.2098 97.2315 -134.3713 15.1072 -107.0898 135.186 15.6453 -102.1156 128.7621 -6.6281 115.6367 -127.2808 -83.4537 41.8758 158.9298 -2.2606 175.7765 168.1431 -13.899 9.3065 -172.7357 57.5679 -65.1129 -179.1962 172.0706 49.3897 -64.6935 -64.0159 173.3032 59.2199 176.0559 -60.2133 54.3447 63.4277 -172.8416 -58.2835 -60.1883 63.5425 178.1005 -173.6175 64.2887 -51.4685 -51.6699 -173.7637 70.4791 64.1001 -57.9937 -173.7509 -175.2297 62.6041 -53.4705 62.0016 -60.1646 -176.2393 -54.4464 -176.6126 67.3128 -5.1294 -122.7387 109.921 111.8738 -5.7355 -133.0758 -119.2664 123.1243 -4.216 -149.5247 87.3499 -38.0185 94.5765 -28.549 -153.9173 -35.6926 -158.8181 75.8136 -179.262 60.8034 -59.4174 -57.106 -177.0407 62.7386 59.0811 -60.8536 178.9256 -179.5864 60.7329 -59.5634 -57.2532 -176.9339 62.7698 59.1628 -60.5179 179.1858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 222 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 37 37 37 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= 9591 NPrTT= 47985 LenC2= 8643 LenP2D= 27915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.88D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00186 0.00318 0.00347 0.00378 0.00405 0.00421 0.00426 0.00826 0.01237 0.01555 0.01841 0.02052 0.03418 0.03581 0.03613 0.03658 0.03991 0.04331 0.04559 0.04770 0.04811 0.04861 0.04871 0.05298 0.05507 0.05511 0.05553 0.05557 0.05669 0.05848 0.06311 0.07096 0.08197 0.08235 0.08498 0.08587 0.08599 0.09415 0.10299 0.10873 0.11041 0.11759 0.12100 0.12179 0.12397 0.12570 0.13937 0.14706 0.15351 0.15885 0.15997 0.16003 0.16004 0.16006 0.16023 0.16091 0.16125 0.19918 0.20753 0.21896 0.22013 0.22178 0.22798 0.22989 0.25024 0.25516 0.27080 0.28720 0.29234 0.29458 0.29610 0.29782 0.30009 0.30176 0.31134 0.32411 0.32514 0.32575 0.32620 0.32809 0.32819 0.32830 0.32875 0.32903 0.33033 0.33202 0.33452 0.33627 0.33825 0.34093 0.34119 0.34125 0.34154 0.34158 0.34358 0.37120 0.38062 0.38597 0.41667 0.46071 0.46645 0.48307 0.49849 0.89186 RFO step: Lambda=-2.07757612D-08. 1 2 0.00115489 0.00000058 0.00000071 0.00000064 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.84515 2.80700 2.80019 2.79181 2.80511 2.66717 2.37471 2.60066 1.91979 1.92201 2.91244 2.90074 2.92077 2.09310 2.09179 2.92136 2.09099 2.09075 2.91860 2.90047 2.09499 2.08997 2.07841 2.91703 2.09376 2.09107 2.91732 2.09391 2.09060 2.08606 2.07995 2.08911 2.09066 2.09133 2.08904 2.09045 2.09137 1.88974 1.85491 2.02217 2.07137 2.10269 2.10895 1.83502 1.88772 1.89312 1.92482 1.88205 2.03104 1.99314 1.88274 1.89040 1.90702 1.92251 1.86326 1.99366 1.89449 1.86878 1.92327 1.91245 1.86628 1.80440 1.85430 1.90674 2.03636 1.93783 1.91586 1.79185 1.95195 1.86756 1.94382 1.99280 1.91226 1.95617 1.91574 1.89857 1.90752 1.91975 1.86381 1.95215 1.91904 1.90071 1.90646 1.91895 1.86448 1.93800 1.91905 1.82154 1.93792 1.91540 1.92881 1.94319 1.93713 1.94061 1.88108 1.88141 1.87763 1.94329 1.93666 1.93974 1.88116 1.88181 1.87847 2.17628 1.90455 2.20236 -0.05616 2.00019 -2.06574 -0.33648 -2.48961 1.72791 0.45128 -1.57978 2.46852 -0.65595 1.42975 -2.75928 -1.57568 0.57602 2.64498 0.01709 -3.12189 3.13484 -0.00410 0.01328 -3.12566 1.08271 -1.04076 -3.05142 3.08061 0.95714 -1.05352 -1.05223 3.10749 1.09683 3.10860 -1.02109 0.98796 1.12991 -2.99978 -0.99073 -1.04248 1.11101 3.12006 -3.03054 1.12959 -0.90390 -0.92049 -3.04355 1.20615 1.12109 -1.00197 -3.03546 -3.04101 1.12087 -0.91651 1.10430 -1.01701 -3.05439 -0.94462 -3.06593 1.17988 0.60261 -1.48875 2.61728 2.63047 0.53911 -1.63804 -1.44003 2.75179 0.57464 -2.86533 1.27704 -0.86053 1.41779 -0.72303 -2.86059 -0.80570 -2.94652 1.19910 -3.12208 1.06561 -1.02381 -0.99431 -3.08981 1.10396 1.04663 -1.04886 -3.13829 -3.12278 1.06505 -1.02454 -0.99424 -3.08959 1.10401 1.04644 -1.04891 -3.13850 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00003 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 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 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00001 0.00005 0.00003 0.00003 0.00006 0.00001 0.00002 0.00005 0.00000 0.00000 0.00003 -0.00023 -0.00022 -0.00021 -0.00019 -0.00017 -0.00016 -0.00019 -0.00017 -0.00016 0.00006 0.00005 0.00005 0.00003 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00018 -0.00018 -0.00017 -0.00019 -0.00019 -0.00018 -0.00020 -0.00021 -0.00020 0.00002 0.00010 0.00008 -0.00004 0.00005 0.00003 0.00000 0.00009 0.00007 -0.00020 -0.00014 -0.00024 -0.00012 -0.00007 -0.00017 -0.00011 -0.00005 -0.00015 -0.00003 -0.00005 -0.00002 -0.00003 -0.00004 -0.00001 -0.00002 -0.00004 -0.00001 -0.00019 -0.00019 -0.00020 -0.00018 -0.00018 -0.00019 -0.00018 -0.00018 -0.00019 -0.00004 -0.00012 0.00007 0.00000 0.00001 0.00005 0.00001 0.00003 0.00002 0.00003 0.00005 0.00003 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00006 0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00003 0.00002 0.00002 0.00002 0.00003 0.00002 -0.00001 0.00016 -0.00008 0.00001 -0.00001 -0.00002 0.00009 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-0.00024 -0.00030 -0.00024 0.00031 0.00032 0.00045 0.00020 0.00021 0.00033 0.00014 0.00015 0.00028 -0.00056 -0.00053 -0.00054 -0.00041 -0.00038 -0.00040 -0.00034 -0.00031 -0.00033 -0.00003 -0.00004 -0.00005 -0.00003 -0.00003 -0.00004 -0.00006 -0.00006 -0.00007 -0.00042 -0.00041 -0.00043 -0.00036 -0.00035 -0.00036 -0.00038 -0.00036 -0.00038 2.84511 2.80689 2.80026 2.79181 2.80512 2.66721 2.37472 2.60069 1.91981 1.92204 2.91249 2.90078 2.92077 2.09310 2.09180 2.92138 2.09099 2.09076 2.91866 2.90049 2.09499 2.08998 2.07842 2.91703 2.09377 2.09106 2.91731 2.09392 2.09059 2.08609 2.07994 2.08913 2.09068 2.09136 2.08906 2.09048 2.09139 1.88974 1.85507 2.02208 2.07138 2.10268 2.10893 1.83511 1.88759 1.89326 1.92485 1.88201 2.03097 1.99322 1.88264 1.89043 1.90705 1.92244 1.86331 1.99361 1.89451 1.86882 1.92329 1.91242 1.86629 1.80435 1.85429 1.90691 2.03623 1.93784 1.91590 1.79186 1.95196 1.86766 1.94377 1.99283 1.91218 1.95616 1.91576 1.89859 1.90749 1.91975 1.86380 1.95218 1.91906 1.90065 1.90648 1.91898 1.86445 1.93795 1.91904 1.82154 1.93793 1.91546 1.92878 1.94318 1.93714 1.94063 1.88108 1.88140 1.87763 1.94327 1.93666 1.93978 1.88116 1.88180 1.87846 2.17631 1.90449 2.20238 -0.05474 2.00163 -2.06440 -0.33754 -2.49049 1.72691 0.45009 -1.58089 2.46752 -0.65538 1.43027 -2.75879 -1.57594 0.57573 2.64466 0.01695 -3.12210 3.13431 -0.00469 0.01377 -3.12523 1.08264 -1.04084 -3.05151 3.08060 0.95712 -1.05355 -1.05232 3.10739 1.09671 3.10789 -1.02180 0.98729 1.12904 -3.00064 -0.99156 -1.04331 1.11019 3.11927 -3.03055 1.12960 -0.90389 -0.92056 -3.04360 1.20609 1.12104 -1.00200 -3.03549 -3.04125 1.12057 -0.91675 1.10406 -1.01731 -3.05463 -0.94486 -3.06623 1.17964 0.60292 -1.48844 2.61773 2.63067 0.53932 -1.63771 -1.43989 2.75194 0.57492 -2.86589 1.27651 -0.86107 1.41738 -0.72341 -2.86099 -0.80604 -2.94683 1.19877 -3.12212 1.06558 -1.02386 -0.99434 -3.08984 1.10392 1.04657 -1.04892 -3.13835 -3.12321 1.06464 -1.02496 -0.99460 -3.08993 1.10364 1.04606 -1.04927 -3.13888 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.004694 0.001155 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.273049e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 6 9 6 10 13 16 16 16 36 37 7 8 11 17 18 12 19 20 10 13 21 22 23 14 24 25 15 26 27 28 29 30 31 32 33 34 35 1.5056 1.4854 1.4818 1.4774 1.4844 1.4114 1.2566 1.3762 1.0159 1.0171 1.5412 1.535 1.5456 1.1076 1.1069 1.5459 1.1065 1.1064 1.5445 1.5349 1.1086 1.106 1.0998 1.5436 1.108 1.1065 1.5438 1.1081 1.1063 1.1039 1.1007 1.1055 1.1063 1.1067 1.1055 1.1062 1.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 6 6 13 16 16 36 1 1 1 2 2 7 6 6 6 11 11 17 6 6 6 12 12 19 1 1 1 10 10 13 2 2 2 9 9 22 7 7 7 14 14 24 8 8 8 15 15 26 3 3 3 9 9 28 11 11 11 30 30 31 12 12 12 33 33 34 3 3 4 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 9 10 16 36 37 37 2 7 8 7 8 8 11 17 18 17 18 18 12 19 20 19 20 20 10 13 21 13 21 21 9 22 23 22 23 23 14 24 25 24 25 25 15 26 27 26 27 27 9 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 4 5 5 108.2744 106.2784 115.8616 118.6807 120.4755 120.8337 105.1387 108.1584 108.4678 110.2839 107.8337 116.3701 114.1984 107.8733 108.3118 109.2642 110.1519 106.7571 114.2282 108.5462 107.0734 110.1954 109.5752 106.93 103.3847 106.2433 109.248 116.6749 111.0297 109.7706 102.6657 111.8384 107.0033 111.3726 114.1789 109.5642 112.0802 109.7638 108.7798 109.2926 109.9935 106.7886 111.8499 109.9527 108.9029 109.2322 109.9479 106.8271 111.0391 109.9532 104.3664 111.0349 109.7443 110.5125 111.3368 110.9891 111.1888 107.7778 107.7969 107.5804 111.3421 110.9625 111.1387 107.7827 107.8198 107.6285 124.6915 109.1225 126.1857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 9 9 9 6 6 6 10 10 10 6 6 6 16 16 16 13 13 36 36 37 37 1 1 1 2 2 2 8 8 8 1 1 1 2 2 2 7 7 7 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 1 1 1 13 13 13 21 21 21 1 1 1 10 10 10 21 21 21 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 6 6 6 9 9 9 6 6 6 10 10 10 13 13 13 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 2 7 8 10 13 21 1 7 8 9 22 23 9 28 29 4 5 3 4 3 4 11 17 18 11 17 18 11 17 18 12 19 20 12 19 20 12 19 20 14 24 25 14 24 25 14 24 25 15 26 27 15 26 27 15 26 27 2 22 23 2 22 23 2 22 23 3 28 29 3 28 29 3 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 -3.2174 114.6024 -118.3584 -19.279 -142.6442 99.0022 25.8565 -90.5148 141.436 -37.5834 81.9189 -158.095 -90.2797 33.0035 151.546 0.9794 -178.8713 179.6129 -0.235 0.761 -179.0868 62.0347 -59.6312 -174.8335 176.5059 54.84 -60.3624 -60.2882 178.0459 62.8435 178.1096 -58.5042 56.6058 64.739 -171.8748 -56.7649 -59.7298 63.6564 178.7663 -173.6371 64.7205 -51.7897 -52.7403 -174.3827 69.1071 64.2338 -57.4086 -173.9188 -174.2368 64.2211 -52.5124 63.2719 -58.2701 -175.0036 -54.1225 -175.6646 67.6019 34.5269 -85.2994 149.959 150.715 30.8888 -93.8528 -82.5075 157.6662 32.9246 -164.1713 73.1688 -49.3047 81.2336 -41.4264 -163.8998 -46.1633 -168.8233 68.7033 -178.8821 61.055 -58.6601 -56.97 -177.0328 63.252 59.9675 -60.0954 -179.8105 -178.9222 61.0231 -58.7016 -56.9657 -177.0203 63.2549 59.9566 -60.0981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 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3.391054 6.324951 7.176583 8.373561 2.158952 2.886899 1.106502 3.961724 4.384367 2.873262 2.189806 5.073868 4.360835 2.838205 7.215516 3.867902 3.295795 0.000000 2.637382 2.612655 5.677491 6.580498 7.509938 2.139520 3.524090 1.106376 3.319332 3.606459 4.156910 2.181746 4.724855 5.658674 2.755887 6.501784 4.292171 3.852880 1.778033 0.000000 2.126308 2.809838 2.640606 4.011295 4.455967 3.000642 4.285513 3.640162 1.108620 2.200737 5.121974 4.925858 2.176228 6.438438 5.846500 3.569771 4.291889 5.040737 4.145923 3.137148 0.000000 2.855746 2.149734 3.455956 2.671884 4.609564 2.824103 3.075967 4.263776 2.203062 1.105966 4.363098 5.030216 2.732900 5.120096 6.458149 3.339756 2.403380 3.574187 4.955283 4.482904 3.098975 0.000000 3.327933 2.083886 3.413644 3.120307 4.273497 3.287672 4.180846 4.303402 2.233049 1.099848 5.536950 5.014277 3.205687 6.562320 6.210454 3.339564 3.878768 4.548751 5.186884 4.101082 2.461676 1.802076 0.000000 3.490344 4.245085 7.061274 7.435563 9.084218 2.885167 2.185092 2.900418 4.896055 5.088223 1.107972 3.345943 5.611508 2.177272 4.315982 7.767872 3.094341 2.509422 2.362027 3.925563 5.533757 5.159360 6.100665 0.000000 2.607022 4.129691 5.724837 6.236106 7.802691 2.769618 2.171296 3.409561 3.938896 4.452082 1.106546 4.412497 4.240935 2.185236 5.526964 6.489103 2.559304 3.091183 2.950511 4.198070 4.714959 4.395541 5.539838 1.777723 0.000000 4.244570 3.505175 7.730619 7.882432 9.471565 2.880768 2.890141 2.187854 5.262268 4.901951 3.344166 1.108052 6.518019 4.321951 2.176685 8.258048 3.912964 2.339177 2.518591 3.098781 5.624880 5.258151 5.577060 2.780968 4.140108 0.000000 4.152278 2.634518 7.128054 7.223971 8.623878 2.773809 3.412476 2.172988 4.716828 4.104624 4.419534 1.106300 6.165164 5.540614 2.184605 7.540903 4.202494 2.944970 3.092998 2.554658 4.874808 4.681797 4.475705 4.146946 5.040063 1.778032 0.000000 2.784044 3.907499 2.130824 2.455263 3.888248 3.788442 3.999023 5.144848 2.188765 2.778761 4.575178 6.369781 1.103896 5.279956 7.672791 2.571707 3.315218 4.938356 5.407647 5.283344 3.094689 2.438818 3.482264 5.486265 4.034008 6.581516 6.376534 0.000000 2.563766 4.422044 2.055646 3.776179 4.289998 4.010753 4.627031 4.968270 2.169945 3.533446 4.901537 6.425230 1.100662 5.898157 7.474540 3.280696 4.330452 5.672257 5.015249 4.869395 2.565663 3.719501 4.171763 5.579775 4.088763 6.799466 6.625589 1.811507 0.000000 5.050156 5.989870 7.938590 7.976144 9.841213 4.781918 3.527863 5.289701 6.286022 6.449203 2.201529 5.716836 6.478697 1.105508 6.760128 8.483939 3.778177 3.849471 4.798120 6.288559 7.159332 6.108381 7.529250 2.514961 2.543963 4.973618 6.353515 5.976602 6.397493 0.000000 4.468991 5.151135 6.829103 6.484458 8.511690 4.239316 2.835708 5.218977 5.396820 5.337851 2.197761 5.736231 5.455676 1.106332 7.055546 7.146349 2.563941 3.247490 5.052743 6.158296 6.412275 4.765701 6.383801 3.104109 2.539980 5.110001 6.100324 4.749476 5.608584 1.786891 0.000000 5.025425 5.212428 7.968334 7.619114 9.678904 4.294913 2.820015 4.887561 6.113221 5.849342 2.200554 4.941509 6.566186 1.106686 6.138797 8.303679 3.067664 2.659986 4.731110 5.962194 7.020417 5.445790 6.843698 2.553766 3.111844 4.065314 5.355572 6.018588 6.769731 1.787395 1.785595 0.000000 5.980983 5.062448 9.271729 9.661864 10.924077 4.777117 5.281120 3.525776 6.816432 6.512612 5.710736 2.201708 8.246254 6.761345 1.105475 9.870188 6.281671 4.778923 3.841161 3.786882 6.804039 7.138826 6.895293 4.966393 6.340679 2.514240 2.543281 8.549187 8.479236 7.280625 7.602918 6.483598 0.000000 5.136187 4.460028 8.161553 8.878816 9.825533 4.233400 5.212894 2.830980 5.816423 5.758665 5.731973 2.197475 7.273472 7.056507 1.106219 8.881992 6.159216 5.036452 3.230670 2.573259 5.563642 6.589732 6.048642 5.106034 6.087635 3.103394 2.538862 7.777578 7.440023 7.601857 7.793284 7.038109 1.786828 0.000000 5.178120 5.012238 8.661405 9.401875 10.551497 4.282724 4.872305 2.815492 6.237932 6.334711 4.928385 2.200072 7.542537 6.131068 1.106704 9.472982 5.951222 4.705241 2.645272 3.083347 6.200176 6.996235 6.889879 4.052754 5.335102 2.552326 3.110902 7.917580 7.557058 6.474594 7.029225 6.108245 1.787643 1.786066 0.000000 6.612317 6.629670 3.218774 2.608601 1.015907 7.381428 7.962766 8.566777 5.210383 5.183656 8.949354 9.589396 4.494004 9.653346 10.762351 2.065911 7.227429 8.610055 9.165688 8.273195 5.302736 5.050384 4.726909 9.791758 8.544910 10.081901 9.176501 4.589108 5.217071 10.464742 9.035131 10.198050 11.548549 10.515146 11.291198 0.000000 6.043634 6.516005 2.398381 3.242340 1.017086 7.059142 7.854158 8.067986 4.672741 5.133093 8.683191 9.262976 3.880038 9.571767 10.292238 2.085235 7.283493 8.633905 8.545339 7.636600 4.512549 5.275307 4.786175 9.428395 8.120628 9.853485 8.997114 4.338699 4.320082 10.284636 9.069887 10.239602 11.181237 9.956836 10.707753 1.767972 0.000000 0.8330991 0.2338849 0.2036653 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= 196 196 196 196 196 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 9591 NPrTT= 47985 LenC2= 8549 LenP2D= 27426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.96D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 194 194 194 195 196 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -786.008207008607 -786.037768686423 -0.029561677816 -786.311075022483 -0.273306336061 -786.184947333265 0.126127689218 -786.395441489876 -0.210494156611 -786.418431640894 -0.022990151018 -786.419039836424 -0.000608195530 -786.419092379498 -0.000052543074 -786.419098467118 -0.000006087620 -786.419034768161 0.000063698957 -786.419034966669 -0.000000198508 -786.419035389233 -0.000000422564 -786.419035462560 -0.000000073327 -786.419035470084 -0.000000007524 -786.419035471045 -0.000000000960 -786.419035471150 -0.000000000105 -786.419035471110 0.000000000039 -786.419035471 17 7.834287546564e+02 -4.265368405743e+03 1.482209211136e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 939524096 MDV= 729183881 LenX= 729183881 LenY= 729142636 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.06076882e+00 -3.20272735e-01 4.93033235e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010038280 -0.005809238 0.019684171 -0.018861433 0.012253196 -0.011758215 0.014016726 -0.004980348 0.010843943 -0.021503724 0.011051894 -0.057909172 -0.000273686 -0.003976453 -0.005796781 -0.004506919 -0.000002481 0.001729391 -0.005738338 -0.001504426 -0.001211172 -0.003805967 -0.001479782 0.001737445 0.007934264 -0.004731862 0.003565562 0.007355101 0.010721977 -0.014154445 -0.000210983 -0.000657212 0.004852868 0.000550611 0.000508040 -0.005546104 0.003552780 -0.005568641 0.009605741 -0.002362608 -0.004655037 0.001485584 -0.004613107 0.001910708 -0.001719653 0.033373640 -0.002953560 0.046027551 0.001708852 0.000564216 0.001921387 -0.000277072 0.000012748 0.001397353 -0.000904078 -0.001127268 -0.001278098 0.001587461 -0.002110242 -0.003550577 0.005144115 -0.003278256 -0.006570275 0.005520924 0.001504963 0.006614642 0.006960716 0.000416845 0.001261831 -0.000522222 -0.000314834 -0.000636285 -0.001052398 0.000482060 -0.002068904 -0.000905362 -0.000470545 0.000528466 -0.000044066 -0.001415637 0.002481572 -0.002497946 0.001356192 -0.001042023 -0.005808510 0.004493708 -0.003399210 -0.001684255 -0.005281474 0.003626534 0.006505856 -0.000863829 -0.002635624 -0.004582326 0.000805127 -0.004939285 -0.005322393 0.001605044 -0.003585067 0.003081754 0.005244084 0.002382870 -0.002079011 -0.004358932 0.005260912 0.001279073 0.004876308 -0.006549308 -0.000977191 -0.002267056 0.009342375 0.057909172 0.009632075 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -786.435339254256 -786.435383888402 -0.000044634147 -786.435383560799 0.000000327603 -786.435491195157 -0.000107634358 -786.435491179540 0.000000015617 -786.435491460830 -0.000000281290 -786.435491530089 -0.000000069259 -786.435491551843 -0.000000021754 -786.435491552095 -0.000000000252 -786.435491552140 -0.000000000045 -786.435491552152 -0.000000000013 -786.435491552 11 7.826394415340e+02 -4.210821538583e+03 1.455494208992e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 939524096 MDV= 729183881 LenX= 729183881 LenY= 729142636 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13244 0.85927 0.94416 0.94521 0.94991 1.24923 1.19511 0.21015 0.42274 0.40162 1.13243 0.85927 0.94600 0.93654 0.97595 1.18789 1.23521 0.22187 0.37117 0.41261 1.13237 0.85936 0.94840 0.88498 1.06905 1.23709 1.11661 0.28961 0.44183 0.30920 1.13252 0.85920 0.97208 0.85577 1.20998 1.09294 1.08224 0.41020 0.39001 0.28392 1.15906 0.83139 0.82261 0.71248 1.00420 1.14646 1.00772 0.25243 0.45737 0.22272 1.17471 0.81367 0.76338 0.50308 0.80906 0.83512 0.76006 -0.05366 0.04287 0.01209 1.17428 0.81413 0.72609 0.63120 0.91949 0.86455 0.88621 0.18056 0.06229 0.15946 1.17428 0.81411 0.72650 0.63887 0.87360 0.91269 0.88634 0.05885 0.18309 0.16316 1.17448 0.81402 0.75147 0.52631 0.76114 0.88408 0.89836 0.01554 0.09441 0.09976 1.17441 0.81409 0.74934 0.61616 0.70835 0.97313 0.90945 0.06114 0.25188 0.10510 1.17428 0.81430 0.72338 0.61169 0.91656 0.85308 0.88821 0.18181 0.05771 0.14455 1.17428 0.81431 0.72360 0.61185 0.86573 0.90355 0.88869 0.08478 0.15691 0.14562 1.17443 0.81409 0.75073 0.63336 0.70979 0.87573 0.99701 0.04472 0.12803 0.22069 1.17426 0.81436 0.72420 0.69084 0.91604 0.88260 0.90104 0.23371 0.16233 0.19964 1.17426 0.81436 0.72436 0.69021 0.89639 0.90297 0.90025 0.19134 0.20594 0.19824 1.17457 0.81441 0.80424 0.13017 0.83367 0.79633 0.82515 0.07447 0.13412 0.10189 0.51313 0.28412 0.51217 0.26711 0.51221 0.27202 0.51098 0.27754 0.51590 0.25892 0.51230 0.25877 0.51450 0.25216 0.51563 0.28287 0.51191 0.25876 0.51568 0.28453 0.51217 0.25419 0.50818 0.25426 0.51291 0.24204 0.51117 0.27179 0.51085 0.27713 0.51095 0.27889 0.51119 0.27157 0.51086 0.27573 0.51106 0.28042 0.48741 0.17019 0.48671 0.17394 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.309838 -0.278946 -0.288507 -0.288861 -0.616467 0.339626 -0.418266 -0.431488 -0.019559 -0.363055 -0.365572 -0.369318 -0.348570 -0.699016 -0.698322 0.310984 0.202750 0.220719 0.215768 0.211480 0.225182 0.228928 0.233347 0.201495 0.229329 0.199794 0.233641 0.237555 0.245046 0.217035 0.212027 0.210160 0.217244 0.213404 0.208524 0.342396 0.339350 0.00000 9.21799256e-01 3.34111538e-01 4.86605100e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3430 0.8492 1.2368 2.7822 -73.7463 -96.2953 -103.0505 10.6739 3.3533 0.5784 17.2844 -5.2646 -12.0198 10.6739 3.3533 0.5784 207.0391 11.8933 -17.3051 32.2195 57.6007 -0.2596 13.4462 5.5691 -3.6147 -5.9934 -4141.6661 -1430.9436 -528.1176 246.7413 127.2102 -104.4847 -88.2121 153.0376 -86.7807 -1063.6845 -969.1460 -318.2154 -57.9562 39.4191 -16.5001 0 -786.4354916 4.934E-9 1.195E-5 12.8505474,-3.9140938,-8.9364535,7.9358018,2.4930777,0.4299988 C01 [X(C11H21N1O4)] 0.9217993 0.3341115 0.4866051 @ 0.000018349 -0.000008409 -0.000009511 0.000000250 -0.000006253 -0.000017236 0.000008575 0.000009191 0.000023099 -0.000010941 -0.000003108 -0.000021892 -0.000009011 0.000023294 0.000006211 0.000016104 0.000022669 0.000010230 -0.000007483 -0.000011830 0.000004882 -0.000006024 -0.000002366 0.000001047 -0.000031843 -0.000012035 0.000059733 -0.000003957 0.000047189 -0.000015017 0.000000176 -0.000003317 -0.000011537 -0.000004224 0.000006160 0.000004256 0.000002603 -0.000004499 -0.000001880 0.000001362 0.000010216 -0.000012027 0.000005540 -0.000011746 -0.000000373 -0.000004089 -0.000014082 0.000004957 0.000000137 0.000003151 -0.000002675 -0.000005883 0.000001892 -0.000002990 -0.000001872 -0.000008562 0.000000064 0.000003538 -0.000004655 0.000005900 0.000000157 -0.000005200 0.000000747 0.000010602 0.000007683 -0.000000922 0.000009189 -0.000003666 0.000005583 -0.000002523 -0.000001539 -0.000005299 -0.000004387 -0.000002203 -0.000010796 0.000000748 -0.000001516 -0.000003430 0.000000928 0.000000099 0.000006319 -0.000000839 -0.000008968 -0.000009936 0.000002475 -0.000009937 -0.000007539 -0.000003212 -0.000006230 -0.000012225 0.000008705 0.000000928 -0.000020704 -0.000005359 0.000006566 -0.000021258 -0.000005132 0.000002008 0.000001233 0.000003764 0.000002837 0.000016515 -0.000007164 -0.000010892 0.000010782 0.000013334 0.000000727 0.000000804 0.000007408 -0.000003597 0.000024888 210.1219999999999 AuxInfo=1/0/N:14,15,11,12,7,8,13,10,9,16,6,5,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:10.3,13.1/rA:37OOOO1NCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s6;s6;s1;s2s9;s7;s8;s3s9;s11;s12;s3s4s5;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000228935 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C11H21NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1219999999999 0 1 AuxInfo=1/0/N:14,15,11,12,7,8,13,10,9,16,6,5,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:10.3,13.1/rA:37OOOO1NCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s6;s6;s1;s2s9;s7;s8;s3s9;s11;s12;s3s4s5;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31213.inp" -scrdir="/scratch/" chk=000228935-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 000228935 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000273 0.000079 0.087517 0.028380 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.804831e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1186.2523775258 202 468 202 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:14,15,11,12,7,8,13,10,9,16,6,5,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:10.3,13.1/rA:37OOOO1NCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s6;s6;s1;s2s9;s7;s8;s3s9;s11;s12;s3s4s5;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.372294 0.000000 3.731165 4.619784 0.000000 4.617474 4.605333 2.364354 0.000000 5.810488 6.070300 2.271261 2.348445 0.000000 1.505585 1.481797 4.864732 5.222818 6.700606 0.000000 2.467459 2.480810 5.600065 5.527306 7.366320 1.541195 0.000000 2.467228 2.438271 5.947609 6.601523 7.835740 1.535008 2.614020 0.000000 1.485403 2.359774 2.489002 3.429232 4.417192 2.423992 3.444504 3.478504 0.000000 2.377791 1.477363 3.296215 3.157653 4.627190 2.367610 3.169169 3.603472 1.544455 0.000000 3.022090 3.880554 6.317136 6.525133 8.277968 2.591715 1.545604 3.180685 4.318647 4.470125 0.000000 3.879950 3.026749 7.236647 7.570759 8.951294 2.587225 3.174373 1.545916 4.753075 4.459797 3.828424 0.000000 2.416126 3.734651 1.484403 2.790642 3.639591 3.641642 4.256337 4.800563 1.534861 2.620978 4.853884 6.136588 0.000000 4.376145 5.036529 7.253205 7.118041 9.071263 3.952654 2.562295 4.644060 5.518591 5.502663 1.543624 5.038525 5.814324 0.000000 5.020537 4.374514 8.342589 8.907585 10.083996 3.945693 4.634906 2.559208 5.896308 5.768821 5.032355 1.543780 7.306318 6.245396 0.000000 4.602700 4.930126 1.411405 1.256643 1.376208 5.466041 6.030176 6.698666 3.272795 3.462698 6.931839 7.818443 2.454235 7.699297 9.032207 0.000000 2.675286 2.662865 5.094796 4.694162 6.702610 2.156375 1.107624 3.531173 3.286632 2.859243 2.178382 4.152908 3.812136 2.744975 5.653628 5.340339 0.000000 3.421487 2.713751 6.476287 6.167015 8.090388 2.161614 1.106928 2.878429 4.274637 3.681470 2.189293 2.856071 5.214439 2.849512 4.340862 6.776383 1.777386 0.000000 2.676273 3.391055 6.324952 7.176583 8.373562 2.158952 2.886899 1.106502 3.961724 4.384367 2.873263 2.189807 5.073868 4.360835 2.838205 7.215517 3.867903 3.295796 0.000000 2.637382 2.612655 5.677492 6.580498 7.509939 2.139520 3.524089 1.106376 3.319332 3.606459 4.156909 2.181746 4.724856 5.658674 2.755887 6.501784 4.292171 3.852881 1.778032 0.000000 2.126308 2.809839 2.640606 4.011295 4.455968 3.000642 4.285513 3.640162 1.108620 2.200737 5.121973 4.925858 2.176229 6.438438 5.846501 3.569771 4.291889 5.040737 4.145923 3.137148 0.000000 2.855745 2.149734 3.455957 2.671884 4.609565 2.824103 3.075967 4.263775 2.203062 1.105965 4.363098 5.030216 2.732901 5.120096 6.458149 3.339756 2.403380 3.574186 4.955283 4.482903 3.098975 0.000000 3.327934 2.083886 3.413644 3.120308 4.273497 3.287672 4.180846 4.303402 2.233050 1.099848 5.536950 5.014278 3.205688 6.562320 6.210454 3.339565 3.878768 4.548751 5.186884 4.101083 2.461677 1.802076 0.000000 3.490344 4.245085 7.061275 7.435563 9.084219 2.885167 2.185092 2.900418 4.896056 5.088223 1.107973 3.345943 5.611508 2.177272 4.315982 7.767873 3.094342 2.509422 2.362027 3.925563 5.533757 5.159360 6.100666 0.000000 2.607022 4.129691 5.724838 6.236106 7.802691 2.769618 2.171296 3.409561 3.938896 4.452082 1.106545 4.412497 4.240935 2.185236 5.526964 6.489103 2.559305 3.091183 2.950511 4.198070 4.714959 4.395542 5.539839 1.777723 0.000000 4.244570 3.505174 7.730620 7.882432 9.471565 2.880769 2.890140 2.187855 5.262268 4.901951 3.344166 1.108052 6.518020 4.321950 2.176686 8.258049 3.912964 2.339177 2.518592 3.098781 5.624880 5.258150 5.577060 2.780968 4.140108 0.000000 4.152278 2.634517 7.128054 7.223971 8.623878 2.773809 3.412475 2.172988 4.716828 4.104625 4.419534 1.106300 6.165164 5.540614 2.184605 7.540904 4.202494 2.944971 3.092998 2.554659 4.874808 4.681797 4.475705 4.146946 5.040063 1.778032 0.000000 2.784044 3.907499 2.130824 2.455262 3.888248 3.788441 3.999023 5.144847 2.188765 2.778760 4.575178 6.369782 1.103896 5.279956 7.672791 2.571707 3.315218 4.938356 5.407647 5.283344 3.094689 2.438818 3.482264 5.486265 4.034009 6.581516 6.376534 0.000000 2.563766 4.422044 2.055647 3.776179 4.289998 4.010752 4.627031 4.968269 2.169945 3.533446 4.901537 6.425230 1.100662 5.898157 7.474540 3.280696 4.330452 5.672256 5.015249 4.869394 2.565663 3.719501 4.171763 5.579774 4.088763 6.799466 6.625589 1.811507 0.000000 5.050156 5.989870 7.938591 7.976144 9.841214 4.781919 3.527864 5.289702 6.286022 6.449203 2.201529 5.716837 6.478697 1.105509 6.760128 8.483939 3.778178 3.849471 4.798121 6.288559 7.159332 6.108381 7.529250 2.514961 2.543963 4.973618 6.353515 5.976603 6.397493 0.000000 4.468991 5.151135 6.829104 6.484457 8.511690 4.239316 2.835708 5.218977 5.396820 5.337851 2.197761 5.736232 5.455676 1.106332 7.055546 7.146349 2.563942 3.247489 5.052744 6.158296 6.412275 4.765701 6.383801 3.104109 2.539980 5.110001 6.100325 4.749477 5.608584 1.786891 0.000000 5.025425 5.212427 7.968335 7.619114 9.678904 4.294913 2.820015 4.887561 6.113221 5.849342 2.200555 4.941509 6.566186 1.106686 6.138796 8.303680 3.067665 2.659985 4.731110 5.962194 7.020417 5.445790 6.843698 2.553766 3.111844 4.065314 5.355572 6.018588 6.769731 1.787396 1.785595 0.000000 5.980982 5.062448 9.271729 9.661864 10.924077 4.777117 5.281120 3.525776 6.816432 6.512612 5.710736 2.201708 8.246255 6.761345 1.105474 9.870188 6.281671 4.778924 3.841161 3.786882 6.804038 7.138826 6.895292 4.966393 6.340679 2.514240 2.543281 8.549187 8.479236 7.280625 7.602918 6.483598 0.000000 5.136187 4.460029 8.161553 8.878816 9.825533 4.233400 5.212894 2.830980 5.816423 5.758665 5.731973 2.197475 7.273473 7.056507 1.106219 8.881993 6.159216 5.036453 3.230670 2.573259 5.563642 6.589732 6.048642 5.106034 6.087635 3.103395 2.538862 7.777578 7.440022 7.601858 7.793284 7.038109 1.786828 0.000000 5.178120 5.012238 8.661405 9.401875 10.551497 4.282724 4.872304 2.815492 6.237931 6.334711 4.928385 2.200072 7.542537 6.131068 1.106703 9.472982 5.951222 4.705241 2.645272 3.083346 6.200176 6.996234 6.889879 4.052753 5.335101 2.552326 3.110902 7.917580 7.557058 6.474595 7.029225 6.108244 1.787643 1.786066 0.000000 6.612318 6.629670 3.218775 2.608602 1.015906 7.381428 7.962766 8.566777 5.210383 5.183656 8.949354 9.589397 4.494004 9.653346 10.762352 2.065911 7.227429 8.610055 9.165688 8.273195 5.302736 5.050385 4.726909 9.791759 8.544911 10.081902 9.176501 4.589108 5.217071 10.464743 9.035132 10.198051 11.548549 10.515146 11.291198 0.000000 6.043634 6.516005 2.398380 3.242339 1.017086 7.059141 7.854158 8.067986 4.672741 5.133093 8.683190 9.262976 3.880038 9.571767 10.292238 2.085235 7.283493 8.633905 8.545339 7.636600 4.512549 5.275307 4.786175 9.428395 8.120628 9.853485 8.997114 4.338698 4.320082 10.284636 9.069887 10.239602 11.181237 9.956836 10.707752 1.767972 0.000000 C11H21NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:14,15,11,12,7,8,13,10,9,16,6,5,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:10.3,13.1/rA:37OOOO1NCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s6;s6;s1;s2s9;s7;s8;s3s9;s11;s12;s3s4s5;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8330992 0.2338848 0.2036653 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= 9591 NPrTT= 47985 LenC2= 8549 LenP2D= 27426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.96D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 195 195 195 195 195 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -786.034223478924 -786.009311486585 0.024911992339 -786.290718272237 -0.281406785651 -786.133489202772 0.157229069465 -786.396461539116 -0.262972336344 -786.434259853707 -0.037798314591 -786.435198202242 -0.000938348536 -786.435363116543 -0.000164914301 -786.435377709975 -0.000014593432 -786.435413340613 -0.000035630638 -786.435412636712 0.000000703901 -786.435413868031 -0.000001231318 -786.435413867069 0.000000000962 -786.435413926775 -0.000000059707 -786.435413930049 -0.000000003273 -786.435413930170 -0.000000000122 -786.435413930152 0.000000000018 -786.435413930 17 7.826397994710e+02 -4.210821944644e+03 1.455494353717e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523168. IVT= 143800 IEndB= 143800 NGot= 402653184 MDV= 192312629 LenX= 192312629 LenY= 192271384 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= 20503 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214390170. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 8.76D-15 1.00D-09 XBig12= 1.41D+02 4.30D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 8.76D-15 1.00D-09 XBig12= 3.59D+01 1.18D+00. 111 vectors produced by pass 2 Test12= 8.76D-15 1.00D-09 XBig12= 7.74D-02 4.29D-02. 111 vectors produced by pass 3 Test12= 8.76D-15 1.00D-09 XBig12= 2.54D-05 6.96D-04. 56 vectors produced by pass 4 Test12= 8.76D-15 1.00D-09 XBig12= 1.62D-09 5.20D-06. 3 vectors produced by pass 5 Test12= 8.76D-15 1.00D-09 XBig12= 2.08D-13 8.47D-08. 1 vectors produced by pass 6 Test12= 8.76D-15 1.00D-09 XBig12= 1.21D-16 1.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 504 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.853 -6.569 126.539 2.556 2.259 116.322 235.195 -17.429 192.681 -0.483 9.070 215.410 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2256.300S Sat Jan 6 06:03:36 2018 -18.80580 -18.76332 -18.76319 -18.75296 -14.03542 -10.05640 -9.99283 -9.95790 -9.95694 -9.94117 -9.88700 -9.88621 -9.88579 -9.88552 -9.87776 -9.87705 -1.01231 -0.97451 -0.93238 -0.88884 -0.84657 -0.74076 -0.69801 -0.69731 -0.65357 -0.61965 -0.60826 -0.57090 -0.53928 -0.53421 -0.52629 -0.51205 -0.48881 -0.47541 -0.43985 -0.43170 -0.42447 -0.41801 -0.40656 -0.39170 -0.38389 -0.38168 -0.37409 -0.37354 -0.35908 -0.34746 -0.33741 -0.32645 -0.32245 -0.31448 -0.30727 -0.30417 -0.29548 -0.28708 -0.28553 -0.28037 -0.27077 -0.26706 -0.25433 -0.24516 -0.23606 -0.21189 -0.20261 -0.01365 0.01744 0.05513 0.05902 0.08633 0.08947 0.09392 0.10145 0.10454 0.10779 0.11209 0.11812 0.12337 0.12629 0.14148 0.14521 0.15370 0.15491 0.15833 0.16249 0.16736 0.17628 0.18040 0.18133 0.18757 0.18778 0.18979 0.20561 0.21817 0.22565 0.22670 0.22807 0.23399 0.23685 0.24155 0.24978 0.25447 0.26432 0.27455 0.27691 0.28167 0.29626 0.30170 0.31051 0.31551 0.32029 0.32620 0.33006 0.33474 0.34804 0.35472 0.36954 0.37860 0.38433 0.39706 0.40428 0.40821 0.41907 0.42327 0.43560 0.44263 0.46131 0.46726 0.47475 0.49109 0.50246 0.51853 0.52987 0.54810 0.58218 0.59594 0.60239 0.62472 0.66165 0.67868 0.73379 0.75055 0.77047 0.77700 0.80826 0.82795 0.85616 0.86252 0.87037 0.88597 0.90881 0.90964 0.93500 0.94566 0.95211 0.95509 0.97128 0.99011 0.99352 1.00721 1.04185 1.04455 1.05219 1.07190 1.08509 1.08956 1.09866 1.12728 1.13338 1.13737 1.15197 1.16024 1.17790 1.18962 1.20332 1.21480 1.23255 1.27089 1.28215 1.29240 1.35272 1.39724 1.43966 1.51579 1.64833 1.72796 1.77191 1.83671 22.33637 22.43337 22.49654 22.55270 22.57695 22.59920 22.61088 22.65420 22.65727 22.68263 22.70250 31.43095 41.49842 41.52854 41.57741 41.59227 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.310257 -0.279191 -0.288484 -0.288796 -0.616447 0.341241 -0.418752 -0.432457 -0.019337 -0.363098 -0.365356 -0.369118 -0.348491 -0.699032 -0.698381 0.310887 0.202781 0.220753 0.215837 0.211569 0.225105 0.228892 0.233310 0.201442 0.229293 0.199781 0.233620 0.237541 0.245004 0.217027 0.212027 0.210149 0.217241 0.213422 0.208549 0.342383 0.339346 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O N C C C C C C C C C C C -0.310257 -0.279191 -0.288484 -0.288796 0.065281 0.341241 0.004782 -0.005052 0.205767 0.099103 0.065379 0.064283 0.134055 -0.059830 -0.059168 0.310887 0.00000 9.13545289e-01 -3.74699815e-01 -4.73106794e-01 1.72852559e+02 -6.56949826e+00 1.26538818e+02 2.55634727e+00 2.25929991e+00 1.16321787e+02 -15.5819 -7.7127 0.0008 0.0008 0.0011 0.9814 9.1913 29.8650 47.9564 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.4540 29.4733 47.9296 58.7183 72.0045 81.3528 89.2836 95.8224 128.9758 150.5209 197.9126 203.0736 230.6851 240.5744 252.0281 283.5061 297.4475 321.3563 344.3716 370.7535 426.8401 439.8665 492.7639 503.0236 517.1385 523.6277 606.0332 637.7195 668.9206 703.3897 732.0253 735.4308 757.8517 787.3624 805.7196 855.8595 865.4380 886.5389 894.6683 900.0057 913.5985 961.3460 998.7151 1009.2487 1028.8238 1037.8214 1053.5194 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