Gaussian 09 GINC-KIMIK2072 CBGUSER 000262623 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 194.16719999999992 0 1 AuxInfo=1/0/N:9,7,10,16,14,15,12,13,6,4,8,3,2,11,5,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3/rA:37NCCCC3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s2;s5;s3;s1;s8;s11;s11;s12;s13;s14s15;s2;s3;s4;s4;s6;s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-900.inp" -scrdir="/scratch/" chk=000262623.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000262623 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 14 12 12 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 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 2 3 10 4 7 17 6 9 18 5 19 20 6 8 21 22 23 24 11 25 26 27 28 29 30 31 32 12 13 14 33 15 34 16 35 16 36 37 1.4966 1.508 1.4926 1.5454 1.5384 1.1231 1.5112 1.5399 1.1252 1.5005 1.1135 1.1053 1.3388 1.5072 1.0869 1.0938 1.0941 1.0958 1.5058 1.1116 1.1128 1.0983 1.0945 1.0932 1.1013 1.1027 1.1001 1.4026 1.4045 1.3983 1.0874 1.3959 1.0896 1.3976 1.0886 1.3995 1.0888 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 4 4 7 1 1 1 6 6 9 2 2 2 5 5 19 4 4 6 3 3 5 2 2 2 22 22 23 5 5 5 11 11 25 3 3 3 27 27 28 1 1 1 30 30 31 8 8 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 10 10 4 7 17 7 17 17 6 9 18 9 18 18 5 19 20 19 20 20 6 8 8 5 21 21 22 23 24 23 24 24 11 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 12 13 13 14 33 33 15 34 34 16 35 35 16 36 36 15 37 37 114.2237 111.5662 111.0589 107.8672 115.0826 106.2411 110.78 108.2234 108.3682 112.6928 107.8003 110.8786 109.0654 107.4419 108.8995 111.5825 109.2417 110.085 108.3135 111.6064 105.8073 121.1486 116.5287 122.3223 123.8512 113.9114 122.2355 111.6768 111.1584 111.4627 107.43 107.6322 107.2574 112.6404 108.6929 110.8622 111.0344 108.5096 104.8268 110.43 111.6743 111.4271 107.0319 108.008 108.0884 109.3026 108.7407 114.8312 106.9392 108.4251 108.3161 120.2992 120.1105 119.5812 120.0396 120.2614 119.699 120.1076 119.684 120.2067 120.2874 119.7539 119.9587 120.2386 119.8414 119.92 119.7455 120.169 120.0854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3 3 3 10 10 10 2 2 2 10 10 10 2 2 2 3 3 3 1 1 1 7 7 7 17 17 17 1 1 1 4 4 4 17 17 17 1 1 9 9 18 18 1 1 1 6 6 6 18 18 18 2 2 19 19 20 20 4 4 8 8 4 4 4 6 6 6 5 5 25 25 26 26 8 8 13 13 8 8 12 12 11 11 33 33 11 11 34 34 12 12 35 35 13 13 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 2 2 2 2 2 2 3 3 3 3 3 3 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 4 7 17 4 7 17 6 9 18 6 9 18 30 31 32 30 31 32 5 19 20 5 19 20 5 19 20 22 23 24 22 23 24 22 23 24 5 21 5 21 5 21 27 28 29 27 28 29 27 28 29 6 8 6 8 6 8 3 21 3 21 11 25 26 11 25 26 12 13 12 13 12 13 14 33 14 33 15 34 15 34 16 35 16 35 16 36 16 36 15 37 15 37 14 37 14 37 -60.096 64.1297 -175.9533 172.926 -62.8482 57.0687 35.6258 156.0314 -84.8532 162.8654 -76.7291 42.3864 -53.7964 -170.2084 68.2815 177.5252 61.1132 -60.3968 53.4765 -66.2577 177.9675 -73.3017 166.9641 51.1893 168.0274 48.2932 -67.4816 57.6555 177.6209 -62.7766 -179.6649 -59.6995 59.903 -61.0818 58.8836 178.4861 -4.4239 175.0855 -124.1003 55.4091 118.0076 -62.483 -56.6166 62.3556 -176.6548 66.0443 -174.9835 -53.9939 -176.9853 -58.013 62.9765 -25.473 154.3032 94.8077 -85.4162 -149.1071 30.669 0.2224 -179.2473 -179.5405 0.9897 56.7182 -66.7636 178.5251 -123.5085 113.0097 -1.7016 -129.1315 51.9736 -6.9611 174.144 107.7387 -71.1562 -178.7826 1.213 0.1181 -179.8862 178.859 -1.6107 -0.0439 179.4864 -0.0802 179.9549 179.9241 -0.0408 -0.0689 179.8906 -179.5967 0.3628 -0.0326 -179.9793 179.9322 -0.0145 0.1073 -179.946 -179.8522 0.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 222 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= 8838 LenP2D= 29093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.10D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00250 0.00264 0.00367 0.00526 0.00675 0.00754 0.01222 0.01350 0.01485 0.01566 0.01837 0.02051 0.02076 0.02092 0.02103 0.02109 0.02114 0.02116 0.02123 0.03553 0.04181 0.04605 0.04692 0.04803 0.05238 0.05391 0.05402 0.05540 0.05611 0.05704 0.06005 0.06272 0.06527 0.06842 0.07270 0.09121 0.09468 0.10293 0.13165 0.13707 0.14686 0.15631 0.15887 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16009 0.16036 0.16066 0.16189 0.16489 0.17972 0.18433 0.20884 0.21997 0.22010 0.22070 0.22340 0.23557 0.24652 0.24752 0.27082 0.28196 0.28571 0.29732 0.30067 0.30934 0.31380 0.31483 0.31843 0.32179 0.32277 0.32433 0.32669 0.33041 0.33121 0.33322 0.33569 0.33698 0.33860 0.34096 0.34289 0.34362 0.34443 0.34691 0.34880 0.34961 0.35030 0.35130 0.35146 0.35388 0.37115 0.41614 0.41677 0.45205 0.45815 0.45987 0.48542 0.55394 RFO step: Lambda=-4.91577944D-08. 1 2 0.00099722 0.00000046 0.00000025 0.00000010 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 R38 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 D94 D95 D96 D97 2.82390 2.81248 2.78846 2.92172 2.94271 2.09521 2.87129 2.93166 2.12822 2.87261 2.09288 2.09625 2.56722 2.87808 2.07790 2.08921 2.08968 2.08792 2.89523 2.09728 2.09567 2.08636 2.08673 2.08927 2.08795 2.08544 2.11532 2.67862 2.68184 2.67214 2.07415 2.66906 2.07318 2.67115 2.07151 2.67430 2.07166 2.07098 1.99543 1.97607 1.97884 1.89758 2.00241 1.84657 1.94637 1.88429 1.88060 1.94558 1.93842 1.92754 1.90876 1.87670 1.86404 1.94852 1.90895 1.91594 1.91349 1.91800 1.85668 2.09748 2.05520 2.13039 2.17686 2.01113 2.09511 1.94270 1.92438 1.94089 1.87828 1.89134 1.88407 2.00097 1.90840 1.89967 1.88926 1.90214 1.85816 1.91477 1.95538 1.92212 1.89636 1.89798 1.87595 1.90565 1.92810 1.99010 1.87437 1.88342 1.87828 2.10629 2.10834 2.06818 2.11076 2.08322 2.08920 2.10784 2.07773 2.09760 2.09594 2.09243 2.09482 2.09879 2.09140 2.09300 2.08483 2.09906 2.09929 -1.09249 1.10012 -3.11256 2.88857 -1.20200 0.86850 0.69602 2.82933 -1.38912 2.99681 -1.15306 0.91167 -0.79772 -2.85525 1.31016 -3.10795 1.11770 -1.00008 0.88293 -1.23792 3.01429 -1.34196 2.82037 0.78940 2.87850 0.75764 -1.27333 0.92968 3.01286 -1.18106 3.09666 -1.10335 0.98591 -1.12159 0.96159 3.05085 -0.12162 3.00607 -2.27192 0.85576 1.99343 -1.16207 -0.98812 1.11961 -3.07661 1.16643 -3.00903 -0.92206 -3.09085 -0.98311 1.10385 -0.35893 2.76693 1.75929 -1.39803 -2.48911 0.63675 -0.03145 3.12468 3.12657 -0.00049 1.03112 -1.09377 -3.11704 -2.12652 2.03178 0.00851 -2.37186 0.79960 -0.23657 2.93489 1.77764 -1.33409 -3.10411 0.03613 0.00829 -3.13465 3.10475 -0.04078 -0.00762 3.13004 -0.00376 3.14055 3.13918 0.00031 0.00243 -3.14045 -3.13519 0.00512 -0.00160 -3.14010 3.13727 -0.00123 0.00225 3.14076 -3.13805 0.00045 0.00001 -0.00006 -0.00004 -0.00001 -0.00003 0.00001 -0.00003 0.00004 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 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 0.00007 -0.00002 0.00003 0.00000 -0.00004 0.00001 -0.00010 0.00007 -0.00007 0.00016 -0.00004 -0.00001 0.00005 -0.00009 0.00005 0.00000 0.00004 -0.00001 0.00002 -0.00001 -0.00005 -0.00003 0.00002 0.00003 0.00000 -0.00003 0.00005 -0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00004 0.00004 -0.00019 0.00007 0.00002 0.00010 -0.00001 0.00002 -0.00008 0.00000 0.00002 -0.00007 0.00006 0.00008 -0.00010 -0.00025 0.00015 0.00017 -0.00014 0.00019 -0.00014 0.00024 -0.00010 0.00011 0.00004 -0.00015 -0.00002 -0.00012 0.00004 -0.00002 0.00007 0.00005 -0.00001 0.00004 -0.00009 -0.00014 0.00000 0.00022 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0.00013 0.00015 0.00018 -0.00007 -0.00005 -0.00002 -0.00054 -0.00036 -0.00051 -0.00029 -0.00011 -0.00026 0.00010 0.00009 0.00007 -0.00012 -0.00014 -0.00016 0.00037 0.00046 0.00041 0.00044 0.00054 0.00048 0.00038 0.00048 0.00042 0.00062 0.00062 0.00068 0.00058 0.00058 0.00064 0.00059 0.00059 0.00065 0.00052 0.00040 0.00041 0.00030 0.00055 0.00044 -0.00012 -0.00014 -0.00014 0.00006 0.00004 0.00004 -0.00006 -0.00008 -0.00007 -0.00044 -0.00014 -0.00058 -0.00028 -0.00044 -0.00015 -0.00001 0.00010 -0.00032 -0.00021 0.00000 0.00004 0.00001 0.00031 0.00034 0.00031 -0.00052 -0.00057 -0.00052 -0.00056 -0.00057 -0.00061 -0.00007 -0.00007 -0.00003 -0.00003 0.00007 0.00006 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00003 0.00002 -0.00002 0.00002 0.00005 0.00000 0.00003 -0.00002 -0.00005 0.00001 -0.00002 0.00005 -0.00014 -0.00010 0.00001 -0.00013 0.00002 -0.00013 0.00019 -0.00003 0.00013 -0.00003 -0.00003 0.00006 -0.00014 0.00003 0.00000 0.00002 -0.00002 0.00010 -0.00003 -0.00004 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00006 0.00001 -0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00015 0.00005 -0.00022 -0.00002 0.00006 0.00018 -0.00006 0.00006 0.00003 -0.00003 0.00004 0.00003 -0.00003 -0.00004 -0.00019 -0.00032 0.00016 0.00019 -0.00007 0.00027 -0.00018 0.00025 -0.00006 0.00010 0.00004 -0.00014 -0.00011 -0.00008 0.00008 0.00000 0.00005 0.00006 -0.00009 0.00010 -0.00002 -0.00016 0.00001 0.00019 -0.00006 -0.00005 -0.00006 0.00009 0.00012 -0.00002 0.00000 0.00002 0.00005 0.00006 -0.00006 -0.00008 -0.00006 0.00007 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00025 -0.00021 -0.00011 -0.00052 -0.00048 -0.00037 -0.00055 -0.00052 -0.00056 -0.00023 -0.00020 -0.00024 -0.00007 -0.00015 -0.00010 -0.00033 -0.00041 -0.00036 0.00085 0.00097 0.00074 0.00091 0.00103 0.00080 0.00078 0.00089 0.00067 0.00043 0.00031 0.00038 0.00026 0.00015 0.00022 0.00032 0.00021 0.00028 0.00081 0.00075 0.00081 0.00075 0.00085 0.00080 -0.00038 -0.00035 -0.00045 -0.00035 -0.00032 -0.00042 -0.00039 -0.00036 -0.00046 -0.00073 -0.00055 -0.00114 -0.00096 -0.00075 -0.00057 -0.00014 -0.00009 -0.00033 -0.00028 0.00039 0.00059 0.00032 0.00057 0.00077 0.00050 -0.00121 -0.00119 -0.00127 -0.00125 -0.00113 -0.00110 0.00000 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00004 0.00000 0.00002 0.00000 -0.00004 0.00000 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00002 2.82394 2.81233 2.78835 2.92172 2.94257 2.09523 2.87117 2.93184 2.12819 2.87274 2.09285 2.09622 2.56728 2.87794 2.07793 2.08921 2.08970 2.08790 2.89533 2.09725 2.09563 2.08633 2.08675 2.08926 2.08794 2.08545 2.11538 2.67862 2.68182 2.67211 2.07417 2.66905 2.07319 2.67116 2.07151 2.67429 2.07166 2.07098 1.99548 1.97622 1.97889 1.89735 2.00239 1.84663 1.94655 1.88423 1.88066 1.94561 1.93838 1.92758 1.90879 1.87667 1.86400 1.94832 1.90863 1.91610 1.91367 1.91793 1.85695 2.09730 2.05545 2.13032 2.17696 2.01117 2.09497 1.94259 1.92430 1.94096 1.87828 1.89140 1.88412 2.00088 1.90849 1.89965 1.88910 1.90214 1.85835 1.91471 1.95534 1.92206 1.89645 1.89810 1.87592 1.90565 1.92812 1.99016 1.87442 1.88336 1.87820 2.10623 2.10841 2.06817 2.11077 2.08321 2.08920 2.10785 2.07774 2.09759 2.09594 2.09242 2.09483 2.09879 2.09139 2.09301 2.08483 2.09905 2.09931 -1.09274 1.09991 -3.11267 2.88805 -1.20248 0.86813 0.69547 2.82882 -1.38968 2.99658 -1.15326 0.91143 -0.79778 -2.85541 1.31006 -3.10828 1.11728 -1.00044 0.88378 -1.23695 3.01504 -1.34105 2.82140 0.79020 2.87928 0.75854 -1.27266 0.93011 3.01317 -1.18068 3.09692 -1.10321 0.98613 -1.12127 0.96179 3.05113 -0.12081 3.00682 -2.27111 0.85652 1.99428 -1.16127 -0.98850 1.11926 -3.07706 1.16608 -3.00934 -0.92248 -3.09124 -0.98347 1.10339 -0.35966 2.76638 1.75815 -1.39899 -2.48986 0.63618 -0.03159 3.12459 3.12624 -0.00077 1.03150 -1.09318 -3.11672 -2.12595 2.03255 0.00901 -2.37307 0.79841 -0.23783 2.93365 1.77651 -1.33519 -3.10412 0.03615 0.00827 -3.13465 3.10474 -0.04079 -0.00761 3.13005 -0.00374 3.14058 3.13919 0.00032 0.00243 -3.14048 -3.13518 0.00509 -0.00161 -3.14011 3.13725 -0.00125 0.00225 3.14075 -3.13802 0.00048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000010 0.003624 0.000997 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.062122e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 2 3 10 4 7 17 6 9 18 5 19 20 6 8 21 22 23 24 11 25 26 27 28 29 30 31 32 12 13 14 33 15 34 16 35 16 36 37 1.4943 1.4883 1.4756 1.5461 1.5572 1.1087 1.5194 1.5514 1.1262 1.5201 1.1075 1.1093 1.3585 1.523 1.0996 1.1056 1.1058 1.1049 1.5321 1.1098 1.109 1.1041 1.1043 1.1056 1.1049 1.1036 1.1194 1.4175 1.4192 1.414 1.0976 1.4124 1.0971 1.4135 1.0962 1.4152 1.0963 1.0959 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 4 4 7 1 1 1 6 6 9 2 2 2 5 5 19 4 4 6 3 3 5 2 2 2 22 22 23 5 5 5 11 11 25 3 3 3 27 27 28 1 1 1 30 30 31 8 8 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 10 10 4 7 17 7 17 17 6 9 18 9 18 18 5 19 20 19 20 20 6 8 8 5 21 21 22 23 24 23 24 24 11 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 12 13 13 14 33 33 15 34 34 16 35 35 16 36 36 15 37 37 114.3298 113.2205 113.3792 108.7231 114.7294 105.8005 111.519 107.9618 107.7505 111.4734 111.0631 110.4397 109.3642 107.527 106.8015 111.6417 109.3747 109.7752 109.6346 109.8932 106.3801 120.1769 117.7546 122.0621 124.725 115.2295 120.0407 111.3082 110.2588 111.2046 107.6173 108.3661 107.9492 114.647 109.3432 108.8429 108.2466 108.9844 106.4649 109.7082 112.0353 110.1295 108.6536 108.7462 107.4838 109.1857 110.472 114.0243 107.3933 107.912 107.6174 120.6817 120.7988 118.498 120.9379 119.3598 119.7022 120.7704 119.0454 120.1838 120.0884 119.8872 120.0242 120.2517 119.8281 119.9201 119.4519 120.2673 120.2806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3 3 3 10 10 10 2 2 2 10 10 10 2 2 2 3 3 3 1 1 1 7 7 7 17 17 17 1 1 1 4 4 4 17 17 17 1 1 9 9 18 18 1 1 1 6 6 6 18 18 18 2 2 19 19 20 20 4 4 8 8 4 4 4 6 6 6 5 5 25 25 26 26 8 8 13 13 8 8 12 12 11 11 33 33 11 11 34 34 12 12 35 35 13 13 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 2 2 2 2 2 2 3 3 3 3 3 3 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 4 7 17 4 7 17 6 9 18 6 9 18 30 31 32 30 31 32 5 19 20 5 19 20 5 19 20 22 23 24 22 23 24 22 23 24 5 21 5 21 5 21 27 28 29 27 28 29 27 28 29 6 8 6 8 6 8 3 21 3 21 11 25 26 11 25 26 12 13 12 13 12 13 14 33 14 33 15 34 15 34 16 35 16 35 16 36 16 36 15 37 15 37 14 37 14 -62.5951 63.0324 -178.3366 165.503 -68.8695 49.7615 39.8791 162.1087 -79.5908 171.7047 -66.0657 52.2348 -45.7058 -163.594 75.0664 -178.0723 64.0395 -57.3001 50.5882 -70.9276 172.7064 -76.8887 161.5954 45.2294 164.9256 43.4098 -72.9562 53.2669 172.6242 -67.67 177.4254 -63.2173 56.4885 -64.2622 55.095 174.8008 -6.9681 172.2351 -130.1715 49.0317 114.2149 -66.5819 -56.6149 64.1492 -176.2767 66.8313 -172.4045 -52.8304 -177.0925 -56.3283 63.2458 -20.5654 158.5334 100.7999 -80.1013 -142.6156 36.4832 -1.8017 179.0309 179.1394 -0.028 59.0785 -62.6685 -178.5933 -121.8408 116.4122 0.4874 -135.8975 45.8136 -13.5542 168.1569 101.8511 -76.4378 -177.8525 2.0703 0.4751 -179.6021 177.8889 -2.3363 -0.4366 179.3382 -0.2156 179.9402 179.8618 0.0176 0.1394 -179.9343 -179.6329 0.2934 -0.0916 -179.9146 179.7525 -0.0706 0.1291 179.9521 -179.7972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.16719999999992 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AuxInfo=1/0/N:9,7,10,16,14,15,12,13,6,4,8,3,2,11,5,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3/rA:37NCCCC3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s2;s5;s3;s1;s8;s11;s11;s12;s13;s14s15;s2;s3;s4;s4;s6;s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.494342 0.000000 1.488298 2.506119 0.000000 2.471186 1.546106 2.989141 0.000000 2.854774 2.536687 2.550656 1.520122 0.000000 2.485820 2.823977 1.519423 2.496491 1.358513 0.000000 2.569999 1.557213 3.116355 2.565469 3.215240 3.387973 0.000000 4.374269 3.914667 3.955366 2.605115 1.523016 2.522258 4.397416 0.000000 2.506268 3.845170 1.551365 4.223465 3.657899 2.505698 4.620489 4.889531 0.000000 1.475587 2.479752 2.476951 3.800685 4.312821 3.813277 3.145812 5.835240 3.043614 0.000000 5.137519 4.677064 4.954824 3.171673 2.571586 3.642575 5.460884 1.532090 5.673408 6.600449 0.000000 6.329955 5.641526 6.259150 4.101036 3.765745 4.943011 6.284811 2.563742 7.068737 7.769853 1.417462 0.000000 5.103376 4.960938 4.970372 3.580669 3.069926 3.863394 6.046608 2.566694 5.343680 6.503197 1.419168 2.437793 0.000000 7.299845 6.664703 7.334114 5.128032 4.946519 6.091448 7.464407 3.868298 7.997917 8.704576 2.463653 1.414033 2.821782 0.000000 6.261381 6.095709 6.265589 4.718731 4.436047 5.249097 7.262233 3.867746 6.517847 7.590724 2.461681 2.818264 1.412407 2.442924 0.000000 7.275089 6.867120 7.341888 5.392724 5.222807 6.223549 7.901260 4.383042 7.764652 8.629789 2.851421 2.449817 2.451860 1.413513 1.415177 0.000000 2.089169 1.108737 3.416833 2.162641 3.461599 3.858570 2.169552 4.745503 4.574007 2.600570 5.270035 6.114362 5.449400 6.991044 6.413982 7.128973 0.000000 2.157325 2.946978 1.126206 3.665649 3.211451 2.146543 2.987159 4.523285 2.164516 2.698916 5.723839 6.964823 5.917026 8.139505 7.259010 8.272327 3.881735 0.000000 2.802780 2.180165 3.498329 1.107505 2.160729 3.091569 3.498042 3.031357 4.436894 4.060304 3.071610 3.985154 3.107911 4.753075 4.041597 4.781873 2.385356 4.371936 0.000000 3.433458 2.186660 3.952117 1.109286 2.165373 3.327581 2.696553 2.727523 5.276705 4.643151 3.230061 3.800943 3.961640 4.866021 4.990340 5.382379 2.584436 4.460863 1.774824 0.000000 3.471794 3.907249 2.223059 3.504252 2.133133 1.099577 4.302596 2.738498 2.735882 4.684514 3.895823 5.187845 4.112924 6.340502 5.491736 6.472392 4.954619 2.590332 4.056529 4.233851 0.000000 2.812189 2.213230 3.429976 3.531392 4.164181 4.083607 1.105563 5.430460 4.797068 2.836761 6.508646 7.375758 7.003257 8.537269 8.214632 8.917695 2.550966 3.074497 4.354341 3.750147 4.950640 0.000000 3.505963 2.200054 4.143003 2.843683 3.704482 4.188342 1.105809 4.634177 5.658850 4.074378 5.589818 6.184346 6.326425 7.337483 7.455606 7.912140 2.475373 4.063769 3.736321 2.531165 5.090860 1.784687 0.000000 2.916768 2.211404 2.903836 2.804340 2.907882 2.911523 1.104881 3.951851 4.435434 3.670851 5.232960 6.092390 5.933755 7.377352 7.244317 7.886828 3.099838 2.572899 3.867205 2.947301 3.634582 1.792428 1.787909 0.000000 4.883241 4.135638 4.562454 2.892224 2.161259 3.211858 4.286820 1.109833 5.693606 6.285933 2.154952 2.621783 3.450293 4.031814 4.612586 4.849592 4.931388 4.945252 3.506152 2.598187 3.461192 5.359968 4.296979 3.794247 0.000000 4.874216 4.662440 4.123702 3.526680 2.154162 2.604344 5.043043 1.108979 4.854424 6.304278 2.163925 3.155152 2.974550 4.390362 4.259935 4.840091 5.593003 4.593400 3.971110 3.764710 2.347729 6.002772 5.401115 4.411361 1.777424 0.000000 2.732244 4.022901 2.186522 4.165781 3.690784 2.802754 5.094719 4.834404 1.104054 3.394132 5.326276 6.726623 4.746985 7.498365 5.782757 7.097452 4.614794 3.088685 4.102510 5.264926 3.101030 5.383879 6.050908 5.035215 5.758173 4.872950 0.000000 2.826595 4.283967 2.216198 4.963784 4.605938 3.479882 4.967626 5.920676 1.104251 2.788652 6.714201 8.097140 6.359033 9.013002 7.484985 8.748492 4.866402 2.497190 5.165848 6.008730 3.750720 4.900529 6.045806 4.895445 6.669106 5.924040 1.793931 0.000000 3.459571 4.661563 2.193081 4.865314 3.984470 2.695683 5.261273 4.984953 1.105593 4.053250 5.846432 7.245690 5.561156 8.208158 6.762277 8.003440 5.503973 2.515573 5.158012 5.860614 2.460670 5.481729 6.292303 4.861059 5.803180 4.700576 1.796062 1.781933 0.000000 2.114173 2.620659 3.421413 3.981764 4.828210 4.593183 3.356536 6.316039 4.031138 1.104896 6.934275 7.996354 6.824747 8.843594 7.795789 8.757998 2.256374 3.710370 4.093360 4.696862 5.558110 3.002933 4.063726 4.142307 6.699754 6.929973 4.194549 3.788651 5.082878 0.000000 2.129388 3.418320 2.776972 4.551881 4.885737 4.206997 4.198233 6.386746 2.731357 1.103569 7.069942 8.320735 6.777945 9.182942 7.807088 8.958717 3.537705 3.084640 4.656622 5.499371 4.940108 3.896295 5.156740 4.608729 6.974401 6.749324 2.989956 2.177837 3.754793 1.779788 0.000000 2.185246 2.925828 2.786106 4.358984 4.761400 4.151895 3.014367 6.259237 3.472045 1.119381 7.214368 8.359461 7.274720 9.400814 8.446510 9.444580 3.166254 2.528866 4.836017 5.078662 4.925602 2.384822 3.975231 3.430776 6.586654 6.656381 4.095539 3.098954 4.313699 1.798494 1.794055 0.000000 6.687982 5.836537 6.594119 4.359630 4.044876 5.248999 6.217836 2.761381 7.564821 8.109840 2.177039 1.097592 3.433375 2.177668 3.915848 3.441976 6.342661 7.157027 4.473053 3.831198 5.476485 7.323370 5.983656 5.954962 2.362290 3.330576 7.360953 8.580608 7.713012 8.336241 8.763170 8.581643 0.000000 4.438174 4.598355 4.202321 3.439887 2.801193 3.252449 5.773980 2.759831 4.366170 5.788400 2.174723 3.430460 1.097081 3.918843 2.180965 3.446506 5.144102 5.207920 2.980712 4.103046 3.486166 6.632591 6.234481 5.654685 3.806587 3.015445 3.703562 5.370635 4.587599 6.204507 5.937483 6.584901 4.337499 0.000000 8.253107 7.506386 8.326702 5.981488 5.879238 7.069283 8.207954 4.741085 9.054559 9.644096 3.452985 2.178509 3.917960 1.096196 3.438400 2.179515 7.781839 9.089534 5.645832 5.569411 7.314728 9.292359 7.963043 8.130313 4.711022 5.252656 8.578434 10.066752 9.262698 9.732854 10.172608 10.313449 2.504111 5.015010 0.000000 6.563941 6.592032 6.596011 5.350503 5.105241 5.744719 7.880767 4.741838 6.617137 7.794112 3.451552 3.914528 2.176477 3.437508 1.096276 2.179960 6.842566 7.650492 4.556166 5.763556 5.971584 8.761842 8.157927 7.916734 5.580558 5.059436 5.750784 7.517815 6.878398 7.983796 7.869187 8.723683 5.012114 2.509287 4.346347 0.000000 8.212720 7.823088 8.337147 6.381140 6.288506 7.269339 8.904505 5.478903 8.683985 9.522396 3.947335 3.444346 3.445642 2.181888 2.183530 1.095914 8.000489 9.298592 5.688123 6.357869 7.515464 9.906347 8.887200 8.939301 5.924542 5.912310 7.946807 9.640857 8.936281 9.593042 9.809009 10.382853 4.348292 4.353075 2.514392 2.514593 0.000000 1.0796200 0.2601212 0.2432754 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= 201 201 201 201 201 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 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= 8793 LenP2D= 28851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.65D-04 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= 199 200 200 200 200 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -637.692963203524 -637.811134443405 -0.118171239881 -638.018983787394 -0.207849343989 -638.018776526907 0.000207260487 -638.022970535453 -0.004194008546 -638.023257756888 -0.000287221435 -638.023278785999 -0.000021029111 -638.023282087356 -0.000003301357 -638.023008070735 0.000274016621 -638.023008631042 -0.000000560307 -638.023008476880 0.000000154162 -638.023008911540 -0.000000434659 -638.023008918314 -0.000000006774 -638.023008918891 -0.000000000577 -638.023008919027 -0.000000000136 -638.023008919037 -0.000000000010 -638.023008919 16 6.350692623249e+02 -3.651957042925e+03 1.293369938930e+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= 402653184 MDV= 192312969 LenX= 192312969 LenY= 192271724 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. 2.67897942e-01 -2.10305533e-01 -2.03861740e-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 7 6 6 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 1 0.010034738 -0.004021657 -0.006552966 -0.005833100 -0.000549284 0.009238841 0.000382301 -0.002978524 0.008837374 0.001682324 -0.001960067 0.014089588 -0.010372720 -0.006451733 -0.005380250 0.016439905 0.006475444 0.002419401 0.002484101 -0.000163709 -0.002537352 0.002955610 0.001856246 -0.014436190 0.000950322 0.002175946 0.001531063 -0.011939547 0.008459344 0.008330297 0.002090592 -0.004524016 -0.006528951 -0.000677403 -0.002064090 -0.000684967 0.003711972 0.003689663 0.000430869 -0.007938334 -0.007998637 -0.000354285 -0.001296922 0.008315695 0.006181575 -0.008098548 0.000618272 0.005741828 -0.000647584 0.004517268 -0.006724952 -0.000064698 0.000879657 0.001861631 0.002238093 -0.002488014 -0.001279856 -0.000410193 -0.001179732 -0.002104071 -0.003851081 0.003536856 -0.006746228 0.007217727 -0.001432702 0.001605454 -0.003423418 -0.006820410 0.001074123 -0.001293389 0.003265693 -0.005140564 -0.002874986 -0.000507314 0.002932618 0.003343751 0.000150597 0.002120405 -0.003792178 -0.001963779 0.001706730 0.006385182 0.002238035 0.001155382 0.000071990 0.005113065 -0.006927903 -0.000551873 -0.002228565 0.001475485 0.001887821 -0.000077831 -0.000033617 0.005090845 -0.002888387 -0.007463608 0.001785956 -0.004431360 -0.004244967 0.003786249 0.002879244 -0.000366271 -0.003901020 -0.003647741 0.000154757 -0.000785656 0.003950311 0.003162782 -0.004786828 0.000256213 0.003456794 0.016439905 0.004999493 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -638.029421570225 -638.029570380441 -0.000148810216 -638.029570199891 0.000000180550 -638.029471397197 0.000098802695 -638.029470875969 0.000000521228 -638.029472011237 -0.000001135268 -638.029472182361 -0.000000171124 -638.029472200193 -0.000000017832 -638.029472200731 -0.000000000538 -638.029472200804 -0.000000000073 -638.029472200817 -0.000000000013 -638.029472201 11 6.345226980784e+02 -3.626215357756e+03 1.280810857189e+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= 402653184 MDV= 192312969 LenX= 192312969 LenY= 192271724 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. 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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 N 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 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 1.15938 0.83092 0.82620 0.76568 1.01251 0.95001 1.05174 0.17906 0.12957 0.21296 1.17441 0.81409 0.73097 0.57874 0.86345 0.79480 0.91123 0.02169 0.03772 0.16639 1.17437 0.81409 0.73147 0.56955 0.90732 0.85104 0.83091 0.09112 0.01040 0.02764 1.17425 0.81407 0.72152 0.68883 0.87593 0.89913 0.90630 0.08412 0.18656 0.16411 1.17444 0.81399 0.75265 0.37697 0.87380 0.85574 0.82858 -0.06047 -0.05157 -0.06429 1.17440 0.81399 0.74289 0.57515 0.87224 0.87345 0.85573 0.10789 0.20474 0.25531 1.17424 0.81433 0.72332 0.69177 0.90854 0.89991 0.89959 0.21813 0.21678 0.19546 1.17424 0.81409 0.71919 0.74957 0.86609 0.93329 0.89047 0.11344 0.30411 0.18060 1.17427 0.81427 0.72623 0.69619 0.92501 0.85752 0.91959 0.24013 0.13937 0.22927 1.17428 0.81430 0.73377 0.69280 0.81963 0.94866 0.91076 0.11572 0.23688 0.19839 1.17443 0.81398 0.75733 0.39398 0.87486 0.85771 0.83655 -0.07791 -0.11688 -0.01925 1.17440 0.81406 0.75141 0.55682 0.88958 0.86940 0.85237 0.10486 0.21770 0.21961 1.17438 0.81403 0.75105 0.55794 0.90618 0.86543 0.84241 0.14764 0.19474 0.13389 1.17442 0.81415 0.75537 0.52104 0.89896 0.86527 0.83820 0.13011 0.13031 0.09317 1.17442 0.81414 0.75563 0.52233 0.88603 0.86659 0.84994 0.00396 0.15898 0.19207 1.17442 0.81418 0.75449 0.53465 0.90118 0.85454 0.84736 0.13587 0.07340 0.16060 0.51922 0.27321 0.51007 0.31394 0.51015 0.24435 0.51129 0.29458 0.51593 0.26111 0.51203 0.26792 0.51019 0.27451 0.51075 0.25459 0.51098 0.27842 0.51034 0.25817 0.50787 0.26056 0.51308 0.27273 0.51087 0.28185 0.51341 0.26815 0.51492 0.25430 0.50981 0.30548 0.51672 0.25491 0.51433 0.23962 0.51649 0.26030 0.51636 0.26026 0.51614 0.25760 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 N C C 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 H -0.118024 -0.093487 -0.007912 -0.514808 0.500182 -0.475764 -0.742085 -0.745070 -0.721857 -0.645178 0.505193 -0.450203 -0.387689 -0.220998 -0.224093 -0.250686 0.207567 0.175997 0.245506 0.194123 0.222961 0.220051 0.215299 0.234662 0.210598 0.231493 0.231567 0.214185 0.207279 0.218438 0.230782 0.184703 0.228371 0.246050 0.223214 0.223375 0.226258 0.00000 3.00020785e-01 -1.88860508e-01 -1.39177945e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7626 -0.4800 -0.3538 0.9680 -91.9344 -94.5488 -97.0185 2.2986 -1.0664 1.2000 2.5662 -0.0483 -2.5179 2.2986 -1.0664 1.2000 -40.0783 4.1431 -2.0947 -14.3075 -8.6866 23.5530 -15.3968 5.4788 -1.6697 -15.6256 -4770.5380 -995.6205 -613.2765 -13.0939 -83.9105 -101.1833 -34.5337 -13.6460 -45.6558 -983.0430 -918.9533 -252.7666 17.8690 3.6339 -48.5940 0 -638.0294722 5.516E-9 2.049E-5 1.907893,-0.0358828,-1.8720102,1.708958,-0.7928365,0.8921665 C01 [X(C15H21N1)] 0.3000208 -0.1888605 -0.1391779 @ 0.000036339 0.000023776 -0.000051103 0.000012664 -0.000029860 -0.000020867 -0.000040221 -0.000072865 0.000025518 -0.000018571 -0.000017951 0.000038078 -0.000067315 -0.000023257 -0.000034692 0.000057491 0.000010307 0.000028527 -0.000012368 0.000028359 -0.000006317 0.000049636 0.000009294 -0.000051213 -0.000003499 0.000064945 0.000024325 -0.000063110 0.000014427 -0.000001268 -0.000012641 0.000009511 0.000031133 -0.000004730 0.000002220 0.000006564 -0.000007197 -0.000009024 0.000000037 0.000006333 -0.000001052 0.000002327 0.000001869 -0.000003925 -0.000001036 0.000005754 0.000000362 0.000002856 -0.000005946 -0.000008548 0.000006328 -0.000002849 0.000010228 -0.000008549 0.000032844 0.000008569 0.000009398 0.000002856 0.000011384 -0.000008847 -0.000006205 -0.000006539 -0.000010417 -0.000003599 0.000004688 0.000006129 -0.000001994 0.000000354 0.000002134 0.000003380 -0.000001484 -0.000000044 -0.000011815 -0.000001071 0.000018099 0.000002502 -0.000000422 0.000012812 0.000002630 -0.000008568 -0.000007045 0.000006347 -0.000004399 -0.000002969 0.000004606 -0.000009091 -0.000002119 0.000006222 -0.000000562 -0.000008821 0.000009316 0.000007614 -0.000007322 0.000017030 0.000000240 -0.000004561 -0.000002126 -0.000001189 0.000000607 -0.000000254 -0.000000422 0.000002344 0.000002556 -0.000001419 0.000004283 0.000002088 -0.000002211 0.000002134 0.000001975 -0.000002418 0.000003557 194.16719999999992 AuxInfo=1/0/N:9,7,10,16,14,15,12,13,6,4,8,3,2,11,5,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3/rA:37NCCCC3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s2;s5;s3;s1;s8;s11;s11;s12;s13;s14s15;s2;s3;s4;s4;s6;s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000262623 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H21N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 194.16719999999992 0 1 AuxInfo=1/0/N:9,7,10,16,14,15,12,13,6,4,8,3,2,11,5,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3/rA:37NCCCC3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s2;s5;s3;s1;s8;s11;s11;s12;s13;s14s15;s2;s3;s4;s4;s6;s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8487.inp" -scrdir="/scratch/" chk=000262623-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000262623 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 14 12 12 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 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000382 0.000094 0.068123 0.028404 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.747303e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1072.8523134361 202 468 202 59 59 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 0 194.16719999999992 AuxInfo=1/0/N:9,7,10,16,14,15,12,13,6,4,8,3,2,11,5,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3/rA:37NCCCC3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s2;s5;s3;s1;s8;s11;s11;s12;s13;s14s15;s2;s3;s4;s4;s6;s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.494341 0.000000 1.488299 2.506119 0.000000 2.471185 1.546105 2.989140 0.000000 2.854773 2.536687 2.550656 1.520122 0.000000 2.485820 2.823978 1.519423 2.496491 1.358513 0.000000 2.569999 1.557213 3.116354 2.565469 3.215240 3.387973 0.000000 4.374269 3.914667 3.955366 2.605115 1.523016 2.522258 4.397415 0.000000 2.506268 3.845170 1.551365 4.223464 3.657898 2.505698 4.620489 4.889530 0.000000 1.475587 2.479752 2.476951 3.800684 4.312821 3.813277 3.145812 5.835240 3.043614 0.000000 5.137518 4.677064 4.954823 3.171673 2.571586 3.642574 5.460883 1.532090 5.673408 6.600449 0.000000 6.329955 5.641526 6.259150 4.101037 3.765745 4.943011 6.284811 2.563743 7.068736 7.769853 1.417462 0.000000 5.103376 4.960938 4.970373 3.580670 3.069925 3.863394 6.046607 2.566695 5.343680 6.503197 1.419168 2.437793 0.000000 7.299844 6.664703 7.334114 5.128032 4.946519 6.091447 7.464406 3.868298 7.997917 8.704575 2.463653 1.414033 2.821782 0.000000 6.261380 6.095708 6.265589 4.718731 4.436048 5.249097 7.262233 3.867747 6.517846 7.590724 2.461682 2.818265 1.412407 2.442925 0.000000 7.275089 6.867120 7.341889 5.392725 5.222808 6.223550 7.901261 4.383043 7.764652 8.629789 2.851422 2.449817 2.451860 1.413514 1.415178 0.000000 2.089169 1.108737 3.416833 2.162641 3.461599 3.858570 2.169552 4.745503 4.574007 2.600570 5.270035 6.114362 5.449400 6.991044 6.413981 7.128973 0.000000 2.157326 2.946978 1.126207 3.665649 3.211451 2.146544 2.987159 4.523285 2.164517 2.698917 5.723839 6.964824 5.917026 8.139505 7.259011 8.272328 3.881736 0.000000 2.802780 2.180164 3.498329 1.107505 2.160729 3.091570 3.498042 3.031358 4.436894 4.060304 3.071610 3.985154 3.107912 4.753075 4.041597 4.781874 2.385355 4.371936 0.000000 3.433458 2.186660 3.952117 1.109287 2.165374 3.327582 2.696553 2.727523 5.276705 4.643151 3.230061 3.800944 3.961640 4.866021 4.990340 5.382379 2.584436 4.460864 1.774824 0.000000 3.471794 3.907249 2.223060 3.504252 2.133133 1.099578 4.302597 2.738498 2.735881 4.684514 3.895823 5.187846 4.112924 6.340501 5.491736 6.472392 4.954620 2.590333 4.056529 4.233851 0.000000 2.812189 2.213230 3.429975 3.531391 4.164181 4.083608 1.105563 5.430459 4.797067 2.836761 6.508645 7.375758 7.003256 8.537268 8.214633 8.917696 2.550967 3.074496 4.354341 3.750147 4.950641 0.000000 3.505963 2.200054 4.143002 2.843683 3.704482 4.188342 1.105808 4.634177 5.658849 4.074377 5.589818 6.184347 6.326425 7.337483 7.455606 7.912141 2.475373 4.063768 3.736321 2.531166 5.090861 1.784686 0.000000 2.916768 2.211404 2.903835 2.804340 2.907882 2.911524 1.104881 3.951851 4.435434 3.670851 5.232960 6.092391 5.933755 7.377352 7.244318 7.886828 3.099838 2.572898 3.867206 2.947302 3.634582 1.792428 1.787909 0.000000 4.883241 4.135637 4.562454 2.892224 2.161259 3.211859 4.286819 1.109832 5.693605 6.285933 2.154952 2.621783 3.450293 4.031814 4.612586 4.849592 4.931387 4.945253 3.506152 2.598186 3.461193 5.359968 4.296979 3.794247 0.000000 4.874216 4.662440 4.123702 3.526681 2.154162 2.604344 5.043042 1.108979 4.854423 6.304278 2.163925 3.155152 2.974550 4.390362 4.259936 4.840092 5.593003 4.593400 3.971111 3.764710 2.347729 6.002772 5.401115 4.411361 1.777424 0.000000 2.732244 4.022902 2.186522 4.165781 3.690783 2.802753 5.094719 4.834404 1.104054 3.394133 5.326276 6.726622 4.746985 7.498365 5.782757 7.097452 4.614795 3.088686 4.102510 5.264926 3.101030 5.383879 6.050908 5.035215 5.758173 4.872950 0.000000 2.826596 4.283967 2.216198 4.963784 4.605938 3.479882 4.967625 5.920676 1.104252 2.788652 6.714201 8.097140 6.359034 9.013002 7.484986 8.748493 4.866403 2.497190 5.165849 6.008730 3.750720 4.900529 6.045805 4.895444 6.669106 5.924040 1.793932 0.000000 3.459572 4.661563 2.193082 4.865314 3.984470 2.695683 5.261273 4.984953 1.105593 4.053250 5.846432 7.245690 5.561156 8.208158 6.762277 8.003441 5.503973 2.515574 5.158012 5.860615 2.460669 5.481729 6.292303 4.861059 5.803180 4.700576 1.796062 1.781933 0.000000 2.114173 2.620659 3.421413 3.981764 4.828210 4.593183 3.356536 6.316038 4.031138 1.104896 6.934274 7.996354 6.824747 8.843594 7.795789 8.757998 2.256374 3.710370 4.093360 4.696862 5.558110 3.002933 4.063725 4.142307 6.699754 6.929973 4.194550 3.788651 5.082878 0.000000 2.129388 3.418320 2.776972 4.551880 4.885737 4.206997 4.198233 6.386746 2.731358 1.103569 7.069942 8.320735 6.777946 9.182942 7.807088 8.958717 3.537705 3.084641 4.656622 5.499371 4.940109 3.896295 5.156740 4.608729 6.974401 6.749324 2.989956 2.177837 3.754794 1.779788 0.000000 2.185247 2.925828 2.786106 4.358984 4.761401 4.151895 3.014368 6.259237 3.472045 1.119382 7.214368 8.359462 7.274720 9.400814 8.446511 9.444581 3.166255 2.528866 4.836018 5.078663 4.925603 2.384822 3.975230 3.430775 6.586654 6.656382 4.095539 3.098953 4.313699 1.798495 1.794056 0.000000 6.687982 5.836537 6.594119 4.359631 4.044876 5.248999 6.217836 2.761381 7.564820 8.109839 2.177039 1.097593 3.433374 2.177668 3.915849 3.441976 6.342661 7.157027 4.473054 3.831197 5.476484 7.323370 5.983657 5.954962 2.362289 3.330576 7.360953 8.580608 7.713012 8.336241 8.763170 8.581644 0.000000 4.438174 4.598355 4.202321 3.439887 2.801193 3.252449 5.773980 2.759831 4.366170 5.788400 2.174723 3.430460 1.097081 3.918843 2.180965 3.446506 5.144102 5.207921 2.980712 4.103046 3.486166 6.632592 6.234481 5.654685 3.806586 3.015445 3.703562 5.370635 4.587599 6.204507 5.937484 6.584902 4.337499 0.000000 8.253107 7.506386 8.326702 5.981489 5.879238 7.069283 8.207954 4.741086 9.054559 9.644096 3.452986 2.178510 3.917960 1.096196 3.438400 2.179515 7.781838 9.089534 5.645832 5.569411 7.314729 9.292360 7.963044 8.130313 4.711022 5.252657 8.578434 10.066753 9.262699 9.732854 10.172609 10.313450 2.504112 5.015010 0.000000 6.563941 6.592032 6.596012 5.350503 5.105241 5.744719 7.880767 4.741839 6.617138 7.794112 3.451553 3.914528 2.176478 3.437508 1.096276 2.179960 6.842566 7.650493 4.556167 5.763556 5.971584 8.761842 8.157927 7.916735 5.580558 5.059437 5.750784 7.517816 6.878398 7.983795 7.869187 8.723684 5.012114 2.509288 4.346347 0.000000 8.212720 7.823088 8.337147 6.381140 6.288506 7.269339 8.904505 5.478904 8.683985 9.522396 3.947335 3.444346 3.445642 2.181888 2.183531 1.095914 8.000489 9.298592 5.688123 6.357869 7.515464 9.906347 8.887200 8.939302 5.924542 5.912310 7.946807 9.640858 8.936281 9.593042 9.809009 10.382853 4.348293 4.353075 2.514392 2.514593 0.000000 C15H21N 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 0 194.16719999999992 AuxInfo=1/0/N:9,7,10,16,14,15,12,13,6,4,8,3,2,11,5,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3/rA:37NCCCC3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s2;s5;s3;s1;s8;s11;s11;s12;s13;s14s15;s2;s3;s4;s4;s6;s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0796199 0.2601212 0.2432754 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= 8793 LenP2D= 28851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.65D-04 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= 200 200 200 200 200 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -637.717309566321 -637.827678982872 -0.110369416551 -638.024252097368 -0.196573114496 -638.024078066251 0.000174031118 -638.029188220832 -0.005110154581 -638.029406597907 -0.000218377075 -638.029434572529 -0.000027974622 -638.029438081938 -0.000003509408 -638.029517151212 -0.000079069275 -638.029517553017 -0.000000401805 -638.029517459416 0.000000093601 -638.029517748920 -0.000000289504 -638.029517756846 -0.000000007927 -638.029517757268 -0.000000000422 -638.029517757359 -0.000000000091 -638.029517757364 -0.000000000005 -638.029517757 16 6.345224233835e+02 -3.626215074805e+03 1.280810820228e+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= 939524096 MDV= 729183541 LenX= 729183541 LenY= 729142296 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214390156. 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= 8.44D-15 1.00D-09 XBig12= 2.70D+02 7.01D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 8.44D-15 1.00D-09 XBig12= 4.60D+01 1.32D+00. 111 vectors produced by pass 2 Test12= 8.44D-15 1.00D-09 XBig12= 1.62D-01 4.34D-02. 111 vectors produced by pass 3 Test12= 8.44D-15 1.00D-09 XBig12= 2.22D-05 5.47D-04. 52 vectors produced by pass 4 Test12= 8.44D-15 1.00D-09 XBig12= 6.25D-09 8.14D-06. 3 vectors produced by pass 5 Test12= 8.44D-15 1.00D-09 XBig12= 4.51D-13 6.32D-08. 1 vectors produced by pass 6 Test12= 8.44D-15 1.00D-09 XBig12= 3.46D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 500 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.615 -16.225 154.393 -15.626 -7.396 129.952 318.511 -46.230 283.905 -46.455 -22.811 234.664 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2521.700S Wed Mar 7 10:03:57 2018 -13.97827 -9.92504 -9.92118 -9.90968 -9.90391 -9.90142 -9.90083 -9.90072 -9.90008 -9.89878 -9.89863 -9.89592 -9.88655 -9.88578 -9.87839 -9.87475 -0.83366 -0.77268 -0.73337 -0.70189 -0.68770 -0.66735 -0.64876 -0.61249 -0.60646 -0.59142 -0.54040 -0.53843 -0.52614 -0.50408 -0.45412 -0.43740 -0.42701 -0.42158 -0.40638 -0.39827 -0.39636 -0.38488 -0.37193 -0.36646 -0.36074 -0.35898 -0.34620 -0.33928 -0.33756 -0.32970 -0.32119 -0.31536 -0.31066 -0.30196 -0.30011 -0.29186 -0.29127 -0.27598 -0.26470 -0.22005 -0.21274 -0.20006 -0.15224 -0.03314 -0.03168 -0.00644 0.07862 0.09295 0.09553 0.10278 0.10549 0.10991 0.11373 0.11847 0.13042 0.13237 0.13448 0.13765 0.13862 0.14638 0.15017 0.15611 0.16347 0.16742 0.17006 0.17850 0.18158 0.18546 0.18672 0.18909 0.19827 0.20644 0.21062 0.21474 0.22556 0.22990 0.24178 0.24426 0.25329 0.25563 0.26478 0.27438 0.28269 0.29325 0.29574 0.30510 0.31214 0.32141 0.32481 0.33241 0.34093 0.34929 0.35100 0.35612 0.36307 0.36862 0.37560 0.37892 0.38331 0.39273 0.39753 0.40793 0.41839 0.42348 0.42471 0.43377 0.43860 0.44842 0.45769 0.46459 0.48068 0.48588 0.49544 0.49850 0.51606 0.53070 0.53666 0.56229 0.56794 0.59432 0.60196 0.61984 0.62981 0.64207 0.65226 0.66532 0.70501 0.71834 0.73061 0.74078 0.75817 0.78903 0.82561 0.88174 0.89873 0.90543 0.91313 0.92054 0.93032 0.94690 0.96428 0.99335 1.00585 1.02303 1.02999 1.03845 1.04393 1.05112 1.07503 1.08500 1.09375 1.10926 1.11884 1.12941 1.14929 1.16881 1.18431 1.18900 1.19125 1.22341 1.24585 1.26640 1.31561 1.32595 1.34843 1.36449 1.40966 1.45475 1.49559 1.59627 22.31856 22.44492 22.55198 22.55989 22.56369 22.58761 22.60086 22.64732 22.65445 22.66231 22.67998 22.69309 22.71172 22.77265 22.78333 31.56018 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 N C C 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 H -0.118371 -0.093739 -0.007300 -0.514388 0.499741 -0.475696 -0.741987 -0.745013 -0.721938 -0.645115 0.505190 -0.450173 -0.387721 -0.220999 -0.224096 -0.250700 0.207577 0.176025 0.245459 0.194104 0.222933 0.220049 0.215276 0.234645 0.210562 0.231480 0.231569 0.214213 0.207267 0.218433 0.230773 0.184672 0.228371 0.246034 0.223215 0.223381 0.226269 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 N C C C C C C C C C C C C C C C -0.118371 0.113838 0.168725 -0.074824 0.499741 -0.252763 -0.072017 -0.302972 -0.068889 -0.011238 0.505190 -0.221802 -0.141688 0.002216 -0.000715 -0.024432 0.00000 -2.86388997e-01 -2.31495427e-01 9.56474865e-02 2.04614683e+02 -1.62247848e+01 1.54393369e+02 -1.56256096e+01 -7.39552262e+00 1.29952161e+02 -8.5736 -0.0004 0.0002 0.0002 6.4172 19.1752 28.2226 30.4588 46.4035 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 27.5069 29.4974 46.1193 79.5299 133.9735 152.0962 189.5102 193.3018 198.2936 202.1435 240.1084 256.1277 316.0962 339.0623 345.3240 392.5946 403.0642 405.1499 422.1726 464.7728 500.5261 510.8695 590.7634 607.3847 617.3980 686.2982 699.7909 711.4788 758.9627 782.0594 834.9224 848.9742 856.0700 857.3844 880.6804 911.9798 931.2997 945.5618 974.8902 978.0801 990.0681 994.7411 1020.6795 1026.0565 1040.1631 1059.9380 1079.7293 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