Gaussian 09 GINC-KIMIK2035 CBGUSER 000118209 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 194.16719999999992 0 1 AuxInfo=1/0/N:15,10,16,13,14,4,6,11,12,3,8,5,7,9,2,1/E:(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,14.3/rA:37NCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s4s5;s2;s1;s7;s8;s9;s9;s11;s12;s10;s13s14;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s14;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11454.inp" -scrdir="/scratch/" chk=000118209.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 000118209 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 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 2 5 8 3 7 17 4 18 19 6 20 21 6 22 23 24 25 9 26 27 10 28 29 11 12 15 30 13 31 14 32 16 33 16 34 35 36 37 1.4958 1.498 1.4988 1.545 1.5549 1.1237 1.5329 1.1088 1.106 1.5332 1.1058 1.1065 1.5376 1.1107 1.1124 1.1046 1.1088 1.5015 1.1076 1.1083 1.5067 1.1125 1.1162 1.4047 1.4037 1.331 1.0937 1.3968 1.0876 1.3974 1.0879 1.3988 1.0888 1.3982 1.0888 1.0801 1.0792 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 5 1 1 1 3 3 7 2 2 2 4 4 18 3 3 3 6 6 20 1 1 1 6 6 22 4 4 4 5 5 24 2 2 2 9 9 26 1 1 1 10 10 28 7 7 11 8 8 15 9 9 13 9 9 14 11 11 16 12 12 16 10 10 35 13 13 14 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 8 8 3 7 17 7 17 17 4 18 19 18 19 19 6 20 21 20 21 21 6 22 23 22 23 23 5 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 12 12 15 30 30 13 31 31 14 32 32 16 33 33 16 34 34 35 36 36 14 37 37 113.1029 112.724 111.2583 108.4697 114.4457 106.1964 111.2604 108.0751 108.101 112.4734 108.4825 109.471 109.4037 110.4608 106.3437 110.2262 109.9616 110.1668 110.1299 110.1956 106.0831 109.4927 112.7774 107.9247 110.1841 109.5695 106.7994 111.1036 110.6326 109.544 109.7333 109.2439 106.4655 111.4754 110.1221 109.509 109.6585 110.9156 104.9642 109.1648 113.141 108.887 111.1401 108.0305 106.3012 120.1006 120.4835 119.4159 123.0819 114.5981 122.3087 120.1672 119.9944 119.8384 120.1628 120.0059 119.8312 120.2655 119.8319 119.9026 120.2743 119.8045 119.9212 123.0303 124.2144 112.7552 119.7142 120.1291 120.1567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D98 D99 D100 D101 D102 D103 5 5 5 8 8 8 2 2 2 8 8 8 2 2 2 5 5 5 1 1 1 7 7 7 17 17 17 1 1 1 3 3 3 17 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 1 1 1 22 22 22 23 23 23 2 2 26 26 27 27 1 1 28 28 29 29 7 7 12 12 7 7 11 11 8 8 30 30 9 9 31 31 9 9 32 32 11 11 33 33 12 12 34 34 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 2 2 2 2 2 2 5 5 5 5 5 5 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 3 7 17 3 7 17 6 22 23 6 22 23 10 28 29 10 28 29 4 18 19 4 18 19 4 18 19 9 26 27 9 26 27 9 26 27 6 20 21 6 20 21 6 20 21 5 24 25 5 24 25 5 24 25 4 24 25 4 24 25 4 24 25 11 12 11 12 11 12 15 30 15 30 15 30 13 31 13 31 14 32 14 32 35 36 35 36 16 33 16 33 16 34 16 34 14 37 14 37 13 37 13 37 -58.645 66.2294 -174.5988 174.0528 -61.0728 58.099 60.0173 -63.0489 179.2226 -171.9143 65.0195 -52.7089 -155.8675 79.8167 -38.142 75.8604 -48.4555 -166.4142 55.3707 -65.7839 178.5659 -71.365 167.4804 51.8303 170.1013 48.9467 -66.7034 165.3273 43.3791 -71.554 -71.2861 166.7657 51.8326 47.232 -74.7162 170.3507 -54.2729 -175.8761 67.5478 66.3532 -55.25 -171.8261 -176.9127 61.4841 -55.092 54.2937 176.4368 -66.4957 175.7969 -62.06 55.0075 -67.5099 54.6331 171.7006 -56.5788 -179.2427 64.3874 68.0105 -54.6534 -171.0234 -174.7642 62.5719 -53.7981 -77.5937 102.4239 44.6222 -135.3602 160.0938 -19.8886 -153.9198 27.2788 -28.4367 152.7619 87.817 -90.9844 -179.961 0.0285 0.0216 -179.9889 179.9169 -0.1406 -0.0656 179.8768 -178.3686 1.4759 0.3419 -179.8136 0.027 -179.9966 -179.9625 0.0139 0.0613 -179.9411 -179.8812 0.1164 -0.0317 179.9513 179.9919 -0.0251 -0.0125 -179.9955 179.9899 0.0069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 222 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= 8807 LenP2D= 28981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.85D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00241 0.00426 0.00534 0.00547 0.00746 0.00923 0.01057 0.01521 0.01690 0.02044 0.02075 0.02082 0.02104 0.02111 0.02115 0.02118 0.02121 0.02357 0.02660 0.02974 0.03038 0.04036 0.04201 0.04284 0.04448 0.04566 0.04893 0.05145 0.05207 0.05360 0.05529 0.05779 0.05992 0.06300 0.06983 0.07948 0.07975 0.08253 0.08460 0.08901 0.09126 0.09657 0.10117 0.12036 0.12797 0.13395 0.13772 0.14686 0.14974 0.15950 0.15995 0.15999 0.16000 0.16001 0.16007 0.16028 0.17994 0.19945 0.20352 0.21460 0.21932 0.22001 0.22060 0.22444 0.23421 0.25001 0.25862 0.27370 0.28048 0.28356 0.29133 0.30359 0.31410 0.31746 0.31865 0.32082 0.32378 0.32418 0.32483 0.32636 0.32733 0.32753 0.32818 0.32907 0.33045 0.33084 0.33204 0.33217 0.33886 0.34510 0.34955 0.34983 0.35075 0.35097 0.35165 0.36030 0.36838 0.41577 0.41631 0.45171 0.45739 0.45951 0.47715 0.60208 RFO step: Lambda=-8.04945218D-08. 1 2 0.00058163 0.00000024 0.00000019 0.00000016 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 D98 D99 D100 D101 D102 D103 2.80984 2.80015 2.79706 2.92792 2.98789 2.09712 2.92307 2.09232 2.08898 2.92085 2.09118 2.09635 2.91488 2.11829 2.08894 2.09259 2.09252 2.86835 2.09302 2.08873 2.86757 2.11468 2.09816 2.68567 2.68292 2.56300 2.07847 2.66909 2.07469 2.67087 2.07402 2.67348 2.07154 2.67237 2.07148 2.07071 2.07441 2.07078 2.00421 2.00638 1.98786 1.90611 1.98927 1.86066 1.96250 1.88255 1.85635 1.95972 1.88199 1.91023 1.89879 1.93506 1.87532 1.92307 1.91798 1.92497 1.92810 1.91058 1.85820 1.93498 1.95394 1.88240 1.90911 1.92124 1.86052 1.93363 1.93415 1.90840 1.91075 1.89590 1.87982 1.96707 1.87729 1.91436 1.91018 1.92348 1.86829 1.95213 1.97933 1.86828 1.90226 1.89560 1.86216 2.10093 2.12036 2.06158 2.18035 2.00168 2.10113 2.11302 2.08191 2.08820 2.11285 2.08151 2.08880 2.09720 2.09272 2.09325 2.09745 2.09203 2.09369 2.12409 2.12107 2.03802 2.08426 2.09929 2.09963 -0.97972 1.23139 -3.00934 2.94645 -1.12563 0.91683 1.00075 -1.13645 3.10532 -2.91709 1.22889 -0.81252 -2.70058 1.42269 -0.62623 1.21825 -0.94166 -2.99059 0.94334 -1.14819 3.10011 -1.28293 2.90872 0.87384 2.95897 0.86744 -1.16744 2.91915 0.81209 -1.21403 -1.18263 2.99349 0.96737 0.87420 -1.23286 3.02421 -0.94848 -3.07704 1.16276 1.13325 -0.99531 -3.03870 -3.09131 1.06332 -0.98007 0.93934 3.06395 -1.14971 3.06189 -1.09669 0.97284 -1.18049 0.94411 3.01365 -0.95496 -3.09324 1.14156 1.20809 -0.93018 -2.97857 -3.03633 1.10858 -0.93981 -1.33283 1.78095 0.75530 -2.41410 2.80544 -0.36397 -2.29448 0.85562 -0.09183 3.05828 1.93062 -1.20247 3.11250 -0.04139 -0.00220 3.12710 -3.11346 0.03510 0.00093 -3.13369 -3.11023 0.02788 0.02240 -3.12268 0.00071 3.13679 -3.12854 0.00753 0.00184 -3.13630 3.13644 -0.00171 0.00209 3.13845 -3.13399 0.00238 -0.00335 -3.13971 3.13479 -0.00157 -0.00002 0.00004 -0.00001 0.00001 -0.00005 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00005 -0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00007 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00002 0.00004 -0.00003 -0.00007 -0.00001 -0.00001 -0.00001 0.00004 0.00000 0.00001 -0.00003 0.00006 -0.00005 -0.00002 0.00001 0.00003 0.00000 -0.00001 -0.00005 0.00005 -0.00009 0.00003 0.00000 0.00000 0.00007 -0.00001 0.00005 -0.00002 0.00006 0.00002 0.00002 0.00002 0.00002 0.00003 0.00011 0.00003 -0.00002 -0.00006 -0.00005 -0.00007 0.00000 -0.00009 0.00010 0.00005 0.00001 -0.00002 -0.00001 -0.00002 -0.00005 -0.00003 0.00014 0.00001 -0.00004 -0.00001 0.00003 -0.00004 0.00006 0.00002 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0.00017 -0.00004 -0.00013 0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00017 -0.00006 0.00023 -0.00002 0.00002 0.00000 -0.00031 -0.00034 -0.00037 0.00030 0.00027 0.00025 0.00027 0.00030 0.00031 -0.00039 -0.00036 -0.00035 -0.00016 -0.00025 -0.00018 0.00046 0.00037 0.00044 0.00022 0.00026 0.00017 0.00038 0.00042 0.00033 0.00022 0.00026 0.00017 -0.00059 -0.00054 -0.00066 -0.00074 -0.00069 -0.00081 -0.00055 -0.00050 -0.00062 -0.00005 0.00000 -0.00005 -0.00021 -0.00017 -0.00022 -0.00006 -0.00002 -0.00007 -0.00005 -0.00007 -0.00004 -0.00006 -0.00008 -0.00005 -0.00006 -0.00008 -0.00005 -0.00007 0.00000 -0.00008 -0.00017 -0.00009 -0.00018 -0.00008 0.00000 -0.00009 0.00023 0.00014 0.00013 0.00004 0.00024 0.00015 0.00024 0.00001 0.00003 -0.00020 0.00032 0.00010 0.00005 -0.00005 0.00013 0.00003 -0.00006 0.00002 -0.00015 -0.00007 -0.00016 -0.00068 0.00008 -0.00044 -0.00006 -0.00003 0.00005 0.00007 0.00009 0.00008 0.00001 0.00000 -0.00001 0.00010 -0.00003 0.00008 -0.00001 -0.00012 0.00000 -0.00011 0.00006 0.00020 0.00012 0.00005 -0.00026 -0.00003 0.00007 -0.00004 -0.00004 0.00006 0.00000 0.00001 -0.00006 0.00004 -0.00003 -0.00002 -0.00002 0.00019 -0.00001 -0.00005 -0.00002 0.00002 -0.00010 0.00003 0.00001 0.00004 0.00009 -0.00002 0.00006 -0.00001 0.00006 0.00004 0.00000 0.00003 0.00001 -0.00001 0.00007 0.00002 -0.00016 -0.00029 -0.00017 -0.00018 -0.00011 -0.00008 0.00021 0.00014 0.00004 -0.00004 -0.00015 0.00004 0.00001 -0.00010 0.00026 0.00002 -0.00003 0.00000 -0.00002 -0.00006 0.00009 0.00000 -0.00016 -0.00005 0.00009 0.00009 0.00003 -0.00003 -0.00009 -0.00001 -0.00001 -0.00004 0.00018 -0.00020 -0.00006 0.00022 -0.00011 -0.00015 0.00032 -0.00019 -0.00013 -0.00010 0.00017 0.00005 0.00022 0.00004 0.00004 -0.00008 0.00030 -0.00007 -0.00023 0.00006 -0.00003 -0.00003 0.00006 -0.00004 -0.00002 -0.00002 -0.00002 0.00004 -0.00001 -0.00001 0.00003 -0.00028 -0.00015 0.00043 -0.00001 0.00002 -0.00001 -0.00045 -0.00040 -0.00047 0.00034 0.00038 0.00031 0.00032 0.00031 0.00039 -0.00051 -0.00052 -0.00044 0.00004 0.00006 -0.00007 0.00081 0.00083 0.00070 0.00037 0.00049 0.00025 0.00051 0.00063 0.00038 0.00025 0.00037 0.00013 -0.00045 -0.00015 -0.00061 -0.00062 -0.00032 -0.00078 -0.00031 -0.00001 -0.00048 -0.00009 -0.00007 -0.00016 -0.00031 -0.00028 -0.00037 -0.00005 -0.00002 -0.00011 -0.00013 -0.00022 -0.00006 -0.00017 -0.00026 -0.00010 -0.00010 -0.00020 -0.00004 0.00002 0.00016 -0.00003 -0.00011 0.00002 -0.00016 0.00003 0.00017 -0.00002 0.00041 0.00031 0.00013 0.00003 0.00037 0.00027 -0.00013 -0.00001 -0.00030 -0.00019 0.00008 0.00019 -0.00009 -0.00024 0.00001 -0.00014 0.00008 0.00016 -0.00002 0.00006 0.00003 -0.00022 -0.00009 -0.00034 -0.00002 -0.00002 0.00012 0.00013 0.00005 0.00001 -0.00003 -0.00007 0.00005 0.00007 0.00005 0.00007 -0.00006 -0.00009 -0.00003 -0.00005 2.80989 2.80035 2.79717 2.92797 2.98763 2.09709 2.92314 2.09228 2.08894 2.92091 2.09117 2.09636 2.91482 2.11833 2.08891 2.09256 2.09250 2.86854 2.09301 2.08868 2.86755 2.11470 2.09807 2.68570 2.68292 2.56305 2.07856 2.66907 2.07475 2.67086 2.07407 2.67352 2.07155 2.67240 2.07149 2.07070 2.07448 2.07080 2.00405 2.00609 1.98769 1.90593 1.98916 1.86058 1.96271 1.88269 1.85639 1.95968 1.88184 1.91027 1.89879 1.93496 1.87558 1.92309 1.91794 1.92497 1.92808 1.91051 1.85829 1.93498 1.95378 1.88235 1.90920 1.92133 1.86056 1.93361 1.93405 1.90839 1.91074 1.89586 1.88000 1.96687 1.87723 1.91458 1.91008 1.92333 1.86861 1.95194 1.97920 1.86818 1.90243 1.89565 1.86238 2.10096 2.12040 2.06150 2.18065 2.00161 2.10090 2.11308 2.08188 2.08816 2.11291 2.08147 2.08878 2.09718 2.09270 2.09329 2.09744 2.09202 2.09372 2.12381 2.12092 2.03845 2.08425 2.09930 2.09962 -0.98016 1.23098 -3.00981 2.94679 -1.12525 0.91714 1.00107 -1.13614 3.10571 -2.91760 1.22837 -0.81296 -2.70054 1.42275 -0.62630 1.21906 -0.94083 -2.98989 0.94371 -1.14770 3.10036 -1.28243 2.90934 0.87422 2.95923 0.86781 -1.16731 2.91871 0.81194 -1.21464 -1.18325 2.99317 0.96659 0.87390 -1.23287 3.02373 -0.94858 -3.07711 1.16260 1.13294 -0.99559 -3.03907 -3.09136 1.06330 -0.98018 0.93921 3.06372 -1.14977 3.06172 -1.09695 0.97274 -1.18060 0.94392 3.01361 -0.95494 -3.09308 1.14153 1.20798 -0.93016 -2.97873 -3.03630 1.10874 -0.93983 -1.33242 1.78125 0.75543 -2.41408 2.80581 -0.36370 -2.29461 0.85561 -0.09213 3.05809 1.93070 -1.20227 3.11240 -0.04163 -0.00220 3.12696 -3.11338 0.03526 0.00091 -3.13364 -3.11021 0.02766 0.02230 -3.12301 0.00069 3.13677 -3.12842 0.00766 0.00189 -3.13629 3.13641 -0.00177 0.00214 3.13853 -3.13394 0.00245 -0.00341 -3.13980 3.13477 -0.00162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000012 0.002072 0.000582 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.366839e-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 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 2 5 8 3 7 17 4 18 19 6 20 21 6 22 23 24 25 9 26 27 10 28 29 11 12 15 30 13 31 14 32 16 33 16 34 35 36 37 1.4869 1.4818 1.4801 1.5494 1.5811 1.1097 1.5468 1.1072 1.1054 1.5456 1.1066 1.1093 1.5425 1.121 1.1054 1.1073 1.1073 1.5179 1.1076 1.1053 1.5175 1.119 1.1103 1.4212 1.4197 1.3563 1.0999 1.4124 1.0979 1.4134 1.0975 1.4147 1.0962 1.4142 1.0962 1.0958 1.0977 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 1 1 1 3 3 7 2 2 2 4 4 18 3 3 3 6 6 20 1 1 1 6 6 22 4 4 4 5 5 24 2 2 2 9 9 26 1 1 1 10 10 28 7 7 11 8 8 15 9 9 13 9 9 14 11 11 16 12 12 16 10 10 35 13 13 14 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 8 8 3 7 17 7 17 17 4 18 19 18 19 19 6 20 21 20 21 21 6 22 23 22 23 23 5 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 12 12 15 30 30 13 31 31 14 32 32 16 33 33 16 34 34 35 36 36 14 37 37 114.8328 114.9573 113.896 109.2123 113.9769 106.6081 112.4429 107.8621 106.3609 112.2835 107.8303 109.4483 108.7926 110.8708 107.4481 110.1837 109.892 110.2929 110.4719 109.4681 106.4671 110.8662 111.9524 107.8539 109.3841 110.0791 106.6002 110.789 110.8184 109.3431 109.4781 108.6271 107.7058 112.7051 107.5608 109.6847 109.4455 110.2073 107.0452 111.8488 113.4074 107.0444 108.9916 108.6099 106.694 120.3742 121.4877 118.1196 124.925 114.6876 120.3856 121.067 119.2844 119.6448 121.0575 119.2617 119.6795 120.161 119.9038 119.9345 120.1753 119.8645 119.9599 121.7016 121.5283 116.7698 119.4193 120.2802 120.2999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 D97 D98 D99 D100 D101 D102 5 5 5 8 8 8 2 2 2 8 8 8 2 2 2 5 5 5 1 1 1 7 7 7 17 17 17 1 1 1 3 3 3 17 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 1 1 1 22 22 22 23 23 23 2 2 26 26 27 27 1 1 28 28 29 29 7 7 12 12 7 7 11 11 8 8 30 30 9 9 31 31 9 9 32 32 11 11 33 33 12 12 34 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 2 2 2 2 2 2 5 5 5 5 5 5 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 3 7 17 3 7 17 6 22 23 6 22 23 10 28 29 10 28 29 4 18 19 4 18 19 4 18 19 9 26 27 9 26 27 9 26 27 6 20 21 6 20 21 6 20 21 5 24 25 5 24 25 5 24 25 4 24 25 4 24 25 4 24 25 11 12 11 12 11 12 15 30 15 30 15 30 13 31 13 31 14 32 14 32 35 36 35 36 16 33 16 33 16 34 16 34 14 37 14 37 13 37 13 -56.1337 70.5533 -172.4227 168.8192 -64.4938 52.5302 57.3387 -65.114 177.9216 -167.137 70.4103 -46.554 -154.7319 81.5142 -35.8804 69.8006 -53.9534 -171.348 54.0494 -65.7866 177.6232 -73.5067 166.6573 50.0671 169.5367 49.7008 -66.8894 167.2552 46.5295 -69.5585 -67.7598 171.5145 55.4264 50.0883 -70.6374 173.2745 -54.344 -176.3013 66.6211 64.9304 -57.0269 -174.1046 -177.119 60.9237 -56.1539 53.8201 175.5511 -65.8735 175.4334 -62.8355 55.7399 -67.6373 54.0938 172.6692 -54.7151 -177.2294 65.4067 69.2187 -53.2956 -170.6595 -173.969 63.5167 -53.8472 -76.3657 102.0408 43.2755 -138.318 160.7397 -20.8538 -131.464 49.0235 -5.2612 175.2263 110.6162 -68.8963 178.3329 -2.3714 -0.1263 179.1694 -178.388 2.0113 0.0532 -179.5475 -178.2033 1.5972 1.2832 -178.9163 0.0409 179.7248 -179.2523 0.4316 0.1056 -179.6969 179.7047 -0.0979 0.1196 179.8202 -179.5643 0.1363 -0.1919 -179.8924 179.6105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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2.975149 2.536043 1.545647 1.542486 0.000000 2.573236 1.581122 2.602119 3.240627 3.189651 3.830109 0.000000 1.480138 2.501784 3.829465 4.373622 2.482603 3.825271 3.130898 0.000000 3.898347 2.580026 3.178492 4.058839 4.626003 5.017939 1.517863 4.416859 0.000000 2.482988 3.791566 4.877320 5.263013 3.081879 4.345864 4.616180 1.517451 5.915042 0.000000 4.558920 3.300283 4.082911 5.231931 5.577037 6.105097 2.550537 4.759596 1.421195 6.209597 0.000000 4.898738 3.544745 3.584818 4.181760 5.356163 5.418081 2.563339 5.643659 1.419738 7.118529 2.436681 0.000000 5.903378 4.566860 5.082535 6.249145 6.906092 7.291238 3.854604 6.146783 2.467074 7.571554 1.412422 2.819523 0.000000 6.171250 4.748005 4.692116 5.399520 6.729547 6.726230 3.863668 6.856667 2.466508 8.335940 2.819042 1.413363 2.442704 0.000000 3.638661 4.971803 6.097692 6.311960 3.899106 5.250122 5.558613 2.549254 6.907196 1.356283 7.201460 8.116059 8.578328 9.361970 0.000000 6.602412 5.172199 5.344503 6.325357 7.408562 7.565558 4.374145 7.075775 2.856635 8.539080 2.450383 2.450866 1.414746 1.414160 9.571940 0.000000 2.094203 1.109748 2.164935 3.502832 3.414957 3.918484 2.172558 2.663386 2.707331 3.887471 2.926947 3.833478 4.127490 4.815576 5.135830 4.940853 0.000000 2.742623 2.162656 1.107206 2.173017 3.330845 2.802257 3.529059 4.050399 4.062112 4.842245 4.732494 4.530733 5.669091 5.502818 6.136075 6.011769 2.398766 0.000000 3.431480 2.182465 1.105439 2.198411 3.941323 3.505006 2.760860 4.661236 2.773265 5.828998 3.653190 2.867273 4.413840 3.788814 7.054556 4.475371 2.536879 1.783784 0.000000 3.919652 3.524221 2.186790 1.106604 3.505136 2.193178 4.227183 5.393453 4.827594 6.181616 5.980167 4.713231 6.849202 5.774577 7.249068 6.764849 4.325564 2.488525 2.544464 0.000000 3.366940 2.880961 2.193980 1.109341 2.844532 2.182335 2.967126 4.678040 3.727514 5.720926 5.058417 3.652973 6.043996 4.926075 6.656984 5.994463 3.902483 3.096296 2.521859 1.775155 0.000000 2.166578 2.845722 3.406332 2.861625 1.120951 2.187129 2.935744 2.867189 4.400523 3.669694 5.464249 5.048161 6.788897 6.458660 4.261184 7.219249 3.849208 4.069096 4.236940 3.873270 2.713406 0.000000 2.102849 3.427029 3.917542 3.500529 1.105417 2.184487 4.159727 2.614903 5.631605 2.640888 6.487007 6.433609 7.849853 7.806680 3.214006 8.436162 4.189478 4.118285 4.969900 4.346072 3.862389 1.785074 0.000000 3.441770 3.974809 3.505826 2.198147 2.178206 1.107349 4.590166 4.643515 5.786213 5.046138 6.973314 6.039454 8.144509 7.359860 5.752941 8.318681 4.973464 3.826272 4.362729 2.564702 2.495326 2.470632 2.539858 0.000000 2.772080 3.382376 2.818310 2.179210 2.167144 1.107313 4.551905 4.059965 5.674923 4.299627 6.621809 6.139119 7.782185 7.376142 5.273983 8.120066 4.111190 2.630782 3.833230 2.496862 3.092155 3.090895 2.464203 1.788351 0.000000 2.708296 2.187104 3.527192 4.135104 3.411131 4.414710 1.107579 2.702959 2.156382 4.200573 2.741640 3.369321 4.115159 4.558799 4.976773 4.862253 2.542997 4.330918 3.803448 5.183869 3.873904 3.058456 4.186867 5.138724 5.114638 0.000000 2.912544 2.213369 2.814088 2.891569 2.983319 3.480024 1.105308 3.638181 2.164401 5.023895 3.440346 2.677793 4.617882 4.080676 5.849320 4.878494 3.090779 3.861833 3.013453 3.868767 2.295090 2.439034 3.991672 4.017574 4.395656 1.779364 0.000000 2.181529 2.996069 4.398904 4.768916 2.761863 4.248655 3.058558 1.119040 4.389060 2.158731 4.787741 5.600677 6.190641 6.840898 2.660506 7.097112 3.309580 4.838279 5.143110 5.852556 4.824068 2.700479 2.894137 4.903729 4.709212 2.342435 3.413024 0.000000 2.094511 2.558226 3.978825 4.862931 3.404949 4.583255 3.172750 1.110300 4.161701 2.147267 4.180615 5.500491 5.503474 6.565643 3.190776 6.572472 2.251682 4.125503 4.641437 5.845254 5.193571 3.787068 3.665567 5.507779 4.744061 2.694736 3.960389 1.788530 0.000000 2.733984 3.987812 4.832986 5.291270 3.402051 4.360010 5.108565 2.215081 6.322996 1.099878 6.582653 7.483668 7.887294 8.656402 2.135026 8.839210 3.964690 4.549438 5.811613 6.080348 5.938423 4.232657 2.953719 5.125808 4.038146 4.873186 5.565579 3.115472 2.604416 0.000000 4.293279 3.275237 4.358013 5.576089 5.474862 6.212415 2.748738 4.186893 2.179808 5.558868 1.097879 3.433029 2.175835 3.916851 6.503779 3.442356 2.691491 4.874111 4.164915 6.414101 5.521767 5.441336 6.256202 7.134411 6.647545 2.580968 3.780352 4.237884 3.442527 5.953170 0.000000 4.913449 3.700140 3.486497 3.667327 5.065355 4.945815 2.769851 5.823315 2.177958 7.243921 3.432805 1.097522 3.917022 2.176762 8.201201 3.442592 4.259348 4.514746 2.860722 4.118489 2.942410 4.670514 6.156070 5.405834 5.759794 3.674950 2.445853 5.745832 5.883030 7.615574 4.341965 0.000000 6.582139 5.324599 5.930578 7.191954 7.702826 8.166313 4.726849 6.657742 3.456465 8.008848 2.177253 3.915716 1.096214 3.437519 8.988466 2.179675 4.713997 6.399415 5.307028 7.798521 7.058828 7.638216 8.586239 9.066869 8.586765 4.832374 5.575722 6.726988 5.877322 8.298109 2.501981 5.013209 0.000000 7.004999 5.598771 5.326720 5.840127 7.418947 7.251685 4.739559 7.793594 3.455446 9.260880 3.915202 2.177651 3.437756 1.096182 10.285605 2.179394 5.758721 6.134941 4.363070 6.055702 5.291609 7.109914 8.515256 7.781555 7.922696 5.494956 4.771878 7.766694 7.572500 9.564692 5.012995 2.502647 4.345879 0.000000 4.524947 5.904220 6.925781 7.096948 4.702763 5.921172 6.604363 3.546906 7.949641 2.145271 8.219098 9.152801 9.581788 10.396573 1.095775 10.594023 6.027745 6.842502 7.921512 7.962831 7.522689 5.154809 3.870742 6.359767 5.794988 6.059160 6.884727 3.753886 4.115202 2.488588 7.494003 9.222537 9.956557 11.317275 0.000000 3.995737 5.225172 6.458883 6.601668 4.135021 5.603978 5.500289 2.816163 6.851488 2.145135 7.167457 8.049030 8.547953 9.301961 1.097732 9.528290 5.470018 6.670536 7.357223 7.604336 6.769838 4.205506 3.535364 6.016929 5.826113 4.775168 5.708539 2.462903 3.478432 3.119997 6.482876 8.120461 8.971056 10.218392 1.867966 0.000000 7.669621 6.228889 6.323730 7.306263 8.489402 8.595230 5.469932 8.131657 3.952442 9.581399 3.444423 3.445107 2.183051 2.182733 10.620780 1.095810 5.941854 6.930015 5.394981 7.663220 6.980377 8.307446 9.520573 9.340463 9.122652 5.937538 5.954972 8.162740 7.580245 9.854457 4.347860 4.348446 2.514310 2.514453 11.635296 10.579966 0.000000 0.9303768 0.2756035 0.2267574 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. 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= 8780 LenP2D= 28823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.07D-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= 199 200 200 200 200 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -637.700129681722 -637.809151360012 -0.109021678291 -638.008036270933 -0.198884910921 -638.009001987540 -0.000965716607 -638.012606607289 -0.003604619750 -638.012769630880 -0.000163023591 -638.012785823983 -0.000016193103 -638.012788568294 -0.000002744311 -638.012961742595 -0.000173174300 -638.012962143745 -0.000000401150 -638.012962101644 0.000000042101 -638.012962183706 -0.000000082062 -638.012962188240 -0.000000004535 -638.012962188500 -0.000000000259 -638.012962188513 -0.000000000014 -638.012962188533 -0.000000000020 -638.012962189 16 6.349938294959e+02 -3.634220506490e+03 1.284432087831e+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. 7.18803949e-02 9.58121640e-02 2.36740492e-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 0.003542114 -0.007397609 0.010623277 -0.006248558 -0.001704109 -0.010011869 0.005644468 -0.001227512 -0.008637766 0.001658988 0.005328486 -0.000147835 -0.006698910 -0.001400828 -0.011397394 -0.005950141 0.003384771 0.001486716 -0.004651995 -0.000619631 0.009529802 0.005402542 0.007633244 -0.011288785 -0.009025767 0.001533408 0.007804621 0.011794265 0.009871283 -0.001969032 -0.001559840 -0.002409983 -0.001750447 0.000501541 0.003082398 0.000562073 0.003130293 -0.009273420 -0.005028978 0.006979665 0.008714877 0.001673168 -0.019772145 -0.013517993 0.005833157 0.009644134 -0.001034585 -0.002310130 -0.001760536 0.004976494 0.006841790 -0.001088242 -0.000610044 0.001538213 0.000230277 -0.000543570 0.000120156 0.000471007 0.000515077 -0.000446049 -0.000294941 0.000252098 0.001873521 0.002512645 -0.001206249 0.003853886 0.003988749 -0.000642433 -0.000161468 -0.000582669 0.000907981 0.002337535 0.000935565 -0.001952308 0.000234947 -0.000787140 -0.001528291 -0.003111185 0.002017959 -0.000441609 -0.001911460 -0.001200236 -0.000872054 0.001953849 0.000479486 0.005470777 0.000576386 -0.001424785 0.000466092 -0.002979288 -0.004564224 -0.004720930 -0.000268723 -0.002573923 0.004521197 0.003098891 0.001973812 -0.004329460 -0.001987919 0.003546029 0.003671209 0.000916024 -0.010743981 0.000173108 -0.006748615 0.008821190 -0.004441064 0.010526952 0.005653303 -0.000628819 -0.001228019 0.019772145 0.005297963 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -638.020260712478 -638.020280850175 -0.000020137697 -638.020280426839 0.000000423337 -638.020281054436 -0.000000627598 -638.020281058489 -0.000000004053 -638.020281060310 -0.000000001821 -638.020281060442 -0.000000000132 -638.020281060441 0.000000000001 -638.020281060 8 6.344983215186e+02 -3.615255965777e+03 1.275250319138e+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. 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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 1.15934 0.83094 0.82156 0.76606 0.95245 0.90733 1.16614 0.11710 0.04884 0.32248 1.17443 0.81403 0.73168 0.60012 0.77721 0.91007 0.87721 0.01012 0.10191 0.10352 1.17427 0.81417 0.72145 0.65345 0.92358 0.84798 0.89274 0.18707 0.05078 0.16300 1.17429 0.81427 0.72256 0.62381 0.86337 0.89390 0.89830 0.08090 0.17900 0.16270 1.17432 0.81420 0.72989 0.64003 0.92054 0.84496 0.86669 0.17718 0.04489 0.15293 1.17429 0.81423 0.72447 0.62091 0.87284 0.86977 0.91560 0.11261 0.09437 0.18805 1.17425 0.81408 0.71792 0.71871 0.86153 0.92654 0.89099 0.09151 0.27265 0.15840 1.17432 0.81419 0.73527 0.65227 0.89781 0.81194 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0.51608 0.25727 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 -0.092230 -0.100300 -0.428508 -0.413099 -0.365618 -0.387147 -0.626585 -0.425446 0.528543 -0.056395 -0.409715 -0.425825 -0.232093 -0.231209 -0.583911 -0.245556 0.232232 0.208967 0.219181 0.211746 0.190990 0.179381 0.223140 0.191144 0.203884 0.220426 0.216474 0.184825 0.211941 0.236470 0.228250 0.230615 0.222117 0.222600 0.216441 0.217612 0.226659 0.00000 -2.59063998e-02 7.36386633e-02 1.41464264e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0658 0.1872 0.3596 0.4107 -95.4093 -94.2964 -99.2676 0.8031 -2.8207 2.5776 0.9151 2.0280 -2.9431 0.8031 -2.8207 2.5776 47.6336 -1.8843 -7.2274 17.6221 -3.0459 -12.4317 -3.8904 -2.9278 -1.8016 13.9946 -4596.7518 -1475.5962 -345.3419 -10.2566 -9.2518 -120.7423 -7.5538 30.3337 -13.1058 -1036.7129 -908.7145 -288.1718 32.4475 -13.2035 -17.9911 0 -638.0202811 6.89E-9 2.509E-5 0.680376,1.5077633,-2.1881394,0.5970811,-2.0971165,1.9164128 C01 [X(C15H21N1)] -0.0259064 0.0736387 0.1414643 @ -0.000003145 -0.000008313 -0.000042300 0.000072696 -0.000033669 0.000021794 0.000007662 0.000003132 -0.000056311 0.000014348 0.000022824 0.000007735 -0.000025059 0.000055534 0.000008270 -0.000040099 -0.000001528 -0.000005871 -0.000133444 0.000016105 0.000034147 0.000024252 -0.000041629 -0.000014897 0.000018258 0.000007885 0.000001490 0.000052796 0.000007861 0.000040326 0.000030305 0.000019426 -0.000005208 0.000015742 -0.000015530 -0.000014911 -0.000009363 -0.000011001 0.000005078 -0.000002998 0.000014915 0.000009409 -0.000091790 -0.000035771 0.000038255 0.000004974 0.000003791 0.000008363 -0.000006618 -0.000011850 0.000006637 -0.000015018 -0.000017290 0.000010237 -0.000010707 0.000001683 0.000016709 -0.000005178 -0.000005006 -0.000015474 -0.000007508 -0.000006565 -0.000000991 0.000007495 -0.000006261 0.000004641 0.000007333 -0.000007209 -0.000004342 0.000011886 -0.000004543 -0.000004171 0.000007323 -0.000013652 -0.000008620 0.000006408 -0.000003860 -0.000017293 0.000021834 0.000010334 -0.000014260 0.000007664 0.000014386 0.000020006 -0.000004907 0.000018633 0.000001413 -0.000012812 -0.000008712 -0.000024852 -0.000004273 -0.000013269 0.000009574 -0.000007813 0.000015406 0.000007361 0.000000276 -0.000000304 0.000010657 -0.000003338 0.000008070 0.000003860 0.000021945 0.000016811 -0.000043964 0.000045623 0.000002714 0.000003203 0.000005251 0.000006451 0.000004300 194.16719999999992 AuxInfo=1/0/N:15,10,16,13,14,4,6,11,12,3,8,5,7,9,2,1/E:(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,14.3/rA:37NCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s4s5;s2;s1;s7;s8;s9;s9;s11;s12;s10;s13s14;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s14;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000118209 EM64L-G09RevD.01 3-Oct-2017 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:15,10,16,13,14,4,6,11,12,3,8,5,7,9,2,1/E:(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,14.3/rA:37NCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s4s5;s2;s1;s7;s8;s9;s9;s11;s12;s10;s13s14;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s14;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21053.inp" -scrdir="/scratch/" chk=000118209-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 000118209 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| 0.000217 0.000046 0.037641 0.013997 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.312704e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1067.4870666198 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:15,10,16,13,14,4,6,11,12,3,8,5,7,9,2,1/E:(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,14.3/rA:37NCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s4s5;s2;s1;s7;s8;s9;s9;s11;s12;s10;s13s14;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s14;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.486902 0.000000 2.475420 1.549390 0.000000 2.924412 2.571153 1.546822 0.000000 1.481773 2.501426 2.935251 2.541787 0.000000 2.490607 2.975149 2.536043 1.545648 1.542485 0.000000 2.573236 1.581122 2.602119 3.240628 3.189651 3.830108 0.000000 1.480138 2.501784 3.829465 4.373623 2.482602 3.825270 3.130898 0.000000 3.898347 2.580026 3.178492 4.058840 4.626003 5.017939 1.517863 4.416859 0.000000 2.482988 3.791566 4.877320 5.263013 3.081879 4.345864 4.616180 1.517451 5.915042 0.000000 4.558921 3.300283 4.082910 5.231931 5.577037 6.105097 2.550538 4.759597 1.421195 6.209598 0.000000 4.898738 3.544745 3.584817 4.181760 5.356164 5.418081 2.563339 5.643659 1.419738 7.118529 2.436680 0.000000 5.903378 4.566860 5.082534 6.249145 6.906092 7.291238 3.854604 6.146783 2.467074 7.571554 1.412421 2.819523 0.000000 6.171251 4.748005 4.692116 5.399521 6.729548 6.726230 3.863669 6.856667 2.466508 8.335940 2.819042 1.413364 2.442704 0.000000 3.638660 4.971803 6.097692 6.311960 3.899106 5.250122 5.558612 2.549253 6.907195 1.356283 7.201460 8.116058 8.578327 9.361970 0.000000 6.602413 5.172199 5.344503 6.325358 7.408563 7.565558 4.374145 7.075775 2.856635 8.539080 2.450382 2.450866 1.414746 1.414159 9.571939 0.000000 2.094204 1.109749 2.164936 3.502832 3.414958 3.918484 2.172559 2.663386 2.707331 3.887471 2.926948 3.833478 4.127490 4.815577 5.135830 4.940853 0.000000 2.742623 2.162656 1.107207 2.173017 3.330845 2.802258 3.529059 4.050398 4.062112 4.842245 4.732494 4.530733 5.669091 5.502818 6.136075 6.011769 2.398766 0.000000 3.431480 2.182464 1.105439 2.198410 3.941323 3.505006 2.760860 4.661235 2.773265 5.828998 3.653189 2.867273 4.413840 3.788815 7.054555 4.475371 2.536879 1.783784 0.000000 3.919652 3.524222 2.186790 1.106604 3.505136 2.193178 4.227183 5.393453 4.827594 6.181617 5.980167 4.713231 6.849202 5.774578 7.249068 6.764849 4.325565 2.488525 2.544464 0.000000 3.366940 2.880960 2.193980 1.109341 2.844532 2.182335 2.967126 4.678040 3.727514 5.720926 5.058417 3.652974 6.043996 4.926076 6.656983 5.994463 3.902483 3.096297 2.521860 1.775155 0.000000 2.166578 2.845721 3.406332 2.861626 1.120951 2.187130 2.935743 2.867189 4.400523 3.669693 5.464249 5.048161 6.788897 6.458661 4.261183 7.219249 3.849208 4.069096 4.236940 3.873271 2.713406 0.000000 2.102849 3.427029 3.917543 3.500529 1.105417 2.184487 4.159726 2.614903 5.631605 2.640888 6.487008 6.433610 7.849853 7.806681 3.214006 8.436162 4.189479 4.118285 4.969900 4.346073 3.862388 1.785074 0.000000 3.441770 3.974808 3.505826 2.198148 2.178206 1.107348 4.590165 4.643514 5.786213 5.046138 6.973314 6.039454 8.144509 7.359860 5.752941 8.318681 4.973464 3.826272 4.362729 2.564703 2.495325 2.470632 2.539857 0.000000 2.772080 3.382376 2.818310 2.179210 2.167144 1.107313 4.551905 4.059964 5.674923 4.299628 6.621809 6.139119 7.782185 7.376142 5.273983 8.120066 4.111190 2.630782 3.833230 2.496862 3.092155 3.090896 2.464203 1.788351 0.000000 2.708296 2.187103 3.527191 4.135104 3.411132 4.414710 1.107578 2.702959 2.156381 4.200573 2.741640 3.369321 4.115159 4.558799 4.976773 4.862253 2.542998 4.330918 3.803448 5.183869 3.873904 3.058455 4.186867 5.138724 5.114638 0.000000 2.912544 2.213369 2.814087 2.891569 2.983319 3.480024 1.105307 3.638181 2.164400 5.023896 3.440345 2.677792 4.617881 4.080676 5.849320 4.878494 3.090779 3.861833 3.013453 3.868767 2.295090 2.439034 3.991672 4.017574 4.395657 1.779364 0.000000 2.181529 2.996068 4.398904 4.768916 2.761863 4.248655 3.058558 1.119040 4.389060 2.158731 4.787741 5.600677 6.190640 6.840898 2.660506 7.097111 3.309580 4.838279 5.143109 5.852556 4.824068 2.700479 2.894137 4.903729 4.709212 2.342435 3.413024 0.000000 2.094511 2.558226 3.978825 4.862931 3.404949 4.583255 3.172749 1.110300 4.161700 2.147267 4.180615 5.500491 5.503474 6.565643 3.190776 6.572472 2.251682 4.125503 4.641436 5.845254 5.193570 3.787067 3.665567 5.507778 4.744060 2.694736 3.960389 1.788529 0.000000 2.733984 3.987812 4.832986 5.291270 3.402051 4.360010 5.108565 2.215080 6.322995 1.099878 6.582653 7.483667 7.887294 8.656402 2.135027 8.839209 3.964689 4.549438 5.811612 6.080348 5.938423 4.232658 2.953719 5.125808 4.038147 4.873186 5.565580 3.115472 2.604415 0.000000 4.293280 3.275238 4.358013 5.576090 5.474863 6.212416 2.748739 4.186894 2.179808 5.558868 1.097880 3.433029 2.175835 3.916851 6.503779 3.442356 2.691491 4.874111 4.164915 6.414101 5.521768 5.441336 6.256203 7.134411 6.647545 2.580969 3.780353 4.237884 3.442527 5.953170 0.000000 4.913449 3.700140 3.486497 3.667327 5.065356 4.945815 2.769851 5.823315 2.177958 7.243921 3.432804 1.097522 3.917021 2.176763 8.201201 3.442592 4.259348 4.514746 2.860722 4.118489 2.942410 4.670514 6.156070 5.405834 5.759794 3.674950 2.445853 5.745832 5.883029 7.615574 4.341965 0.000000 6.582139 5.324599 5.930578 7.191954 7.702826 8.166312 4.726849 6.657742 3.456465 8.008848 2.177253 3.915715 1.096214 3.437518 8.988465 2.179675 4.713996 6.399415 5.307028 7.798521 7.058827 7.638215 8.586239 9.066868 8.586765 4.832374 5.575722 6.726988 5.877322 8.298109 2.501981 5.013209 0.000000 7.004999 5.598771 5.326720 5.840127 7.418948 7.251685 4.739560 7.793594 3.455446 9.260880 3.915201 2.177652 3.437755 1.096182 10.285604 2.179394 5.758721 6.134941 4.363071 6.055702 5.291610 7.109914 8.515257 7.781556 7.922696 5.494956 4.771878 7.766694 7.572499 9.564692 5.012996 2.502647 4.345879 0.000000 4.524947 5.904220 6.925782 7.096949 4.702763 5.921172 6.604363 3.546906 7.949641 2.145271 8.219099 9.152801 9.581788 10.396574 1.095775 10.594023 6.027745 6.842502 7.921512 7.962832 7.522689 5.154809 3.870742 6.359767 5.794988 6.059161 6.884727 3.753886 4.115202 2.488589 7.494003 9.222537 9.956557 11.317276 0.000000 3.995737 5.225172 6.458883 6.601668 4.135021 5.603977 5.500288 2.816164 6.851488 2.145135 7.167457 8.049030 8.547953 9.301961 1.097732 9.528290 5.470019 6.670536 7.357223 7.604336 6.769838 4.205505 3.535364 6.016928 5.826113 4.775168 5.708540 2.462903 3.478432 3.119998 6.482876 8.120461 8.971055 10.218393 1.867966 0.000000 7.669621 6.228888 6.323730 7.306263 8.489401 8.595229 5.469932 8.131657 3.952442 9.581398 3.444422 3.445106 2.183051 2.182731 10.620779 1.095809 5.941854 6.930015 5.394981 7.663220 6.980377 8.307445 9.520573 9.340462 9.122652 5.937538 5.954971 8.162739 7.580244 9.854456 4.347860 4.348445 2.514310 2.514452 11.635295 10.579965 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:15,10,16,13,14,4,6,11,12,3,8,5,7,9,2,1/E:(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,14.3/rA:37NCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s4s5;s2;s1;s7;s8;s9;s9;s11;s12;s10;s13s14;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s14;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9303769 0.2756035 0.2267574 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= 8780 LenP2D= 28823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.07D-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= 199 200 200 200 200 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -637.725492021433 -637.828001623933 -0.102509602499 -638.015566642820 -0.187565018887 -638.016414926299 -0.000848283479 -638.019994673818 -0.003579747518 -638.020131210716 -0.000136536899 -638.020145724295 -0.000014513578 -638.020149610913 -0.000003886619 -638.020242646512 -0.000093035599 -638.020242957079 -0.000000310567 -638.020242887483 0.000000069597 -638.020243083027 -0.000000195544 -638.020243087746 -0.000000004720 -638.020243087989 -0.000000000243 -638.020243088051 -0.000000000062 -638.020243088055 -0.000000000004 -638.020243088 16 6.344985335086e+02 -3.615256205167e+03 1.275250361951e+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=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= 3.41D+02 8.26D+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= 6.23D+01 2.29D+00. 111 vectors produced by pass 2 Test12= 8.44D-15 1.00D-09 XBig12= 2.31D-01 6.06D-02. 111 vectors produced by pass 3 Test12= 8.44D-15 1.00D-09 XBig12= 4.02D-05 7.40D-04. 54 vectors produced by pass 4 Test12= 8.44D-15 1.00D-09 XBig12= 9.01D-09 9.91D-06. 3 vectors produced by pass 5 Test12= 8.44D-15 1.00D-09 XBig12= 4.47D-13 4.99D-08. 2 vectors produced by pass 6 Test12= 8.44D-15 1.00D-09 XBig12= 2.53D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 503 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.067 -7.653 157.830 -13.152 -7.538 115.549 356.538 -19.507 276.885 -31.784 -27.038 212.237 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2417.800S Tue Oct 3 14:04:35 2017 -13.98218 -9.92387 -9.92119 -9.91067 -9.90947 -9.90321 -9.90275 -9.90252 -9.90106 -9.89973 -9.89970 -9.89250 -9.89204 -9.88701 -9.88537 -9.88213 -0.83751 -0.77284 -0.72527 -0.70460 -0.69094 -0.66925 -0.66798 -0.62189 -0.60314 -0.55518 -0.54560 -0.53965 -0.52069 -0.49531 -0.47139 -0.45335 -0.44204 -0.41829 -0.41372 -0.40327 -0.39367 -0.39201 -0.38090 -0.36896 -0.36550 -0.36236 -0.35117 -0.34757 -0.34447 -0.32990 -0.31534 -0.30898 -0.30286 -0.29682 -0.29321 -0.28979 -0.27404 -0.26650 -0.26225 -0.22740 -0.22163 -0.21606 -0.15617 -0.03450 -0.03248 -0.02581 0.07798 0.08804 0.09108 0.09438 0.10445 0.10581 0.11441 0.11840 0.12005 0.12993 0.13180 0.13422 0.14135 0.14753 0.15462 0.15889 0.16247 0.16650 0.17154 0.17502 0.17842 0.18883 0.19185 0.19769 0.20681 0.21247 0.21814 0.22226 0.22403 0.22684 0.23285 0.24414 0.25271 0.26306 0.26961 0.28125 0.28513 0.29045 0.29450 0.30306 0.30778 0.31548 0.32532 0.33213 0.33481 0.34881 0.35352 0.35691 0.36072 0.36708 0.37107 0.37849 0.38399 0.39077 0.39859 0.40352 0.41169 0.41643 0.42423 0.42568 0.43396 0.44801 0.44960 0.45730 0.47455 0.48762 0.49013 0.50183 0.50817 0.51906 0.54604 0.55246 0.56399 0.57274 0.58053 0.60266 0.61462 0.61995 0.63489 0.66168 0.66797 0.70192 0.73513 0.74629 0.76639 0.78831 0.84544 0.85874 0.86766 0.87720 0.91219 0.91795 0.93041 0.94166 0.97482 0.98284 0.99644 1.01651 1.02593 1.03793 1.05624 1.08045 1.09173 1.10109 1.11215 1.12960 1.13959 1.14915 1.16755 1.17947 1.18152 1.19522 1.21270 1.23875 1.25705 1.26924 1.30594 1.34451 1.38507 1.41531 1.43026 1.47483 1.51534 1.58587 22.33160 22.41741 22.50359 22.54272 22.55881 22.60228 22.60621 22.63113 22.65436 22.67789 22.68665 22.68825 22.69479 22.72062 22.78425 31.56905 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 -0.092302 -0.100161 -0.428454 -0.413086 -0.365491 -0.387227 -0.626769 -0.425419 0.528628 -0.056386 -0.409708 -0.425824 -0.232070 -0.231225 -0.583919 -0.245564 0.232205 0.208936 0.219163 0.211751 0.190969 0.179353 0.223128 0.191151 0.203883 0.220440 0.216503 0.184810 0.211937 0.236469 0.228249 0.230600 0.222105 0.222601 0.216444 0.217619 0.226662 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 -0.092302 0.132044 -0.000355 -0.010366 0.036990 0.007807 -0.189826 -0.028672 0.528628 0.180083 -0.181459 -0.195225 -0.009965 -0.008624 -0.149855 -0.018902 0.00000 2.44202684e-02 7.78935237e-02 -1.39446798e-01 2.28067400e+02 -7.65323929e+00 1.57829560e+02 -1.31520544e+01 -7.53780625e+00 1.15548553e+02 -7.3727 0.0002 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