Gaussian 09 GINC-KIMIK2075 CBGUSER 000014188 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 308.20359999999977 0 1 AuxInfo=1/0/N:24,23,21,22,17,19,18,20,12,14,13,15,8,9,10,11,16,7,5,6,1,2,4,3/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:40O1O1OO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s1s6s7;s2s5s6;s8;s9;s8;s9;s3s4s6;s12;s13;s14;s15;s17s19;s18s20;s3;s23;s5;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3281.inp" -scrdir="/scratch/" chk=000014188.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000014188 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 16 16 16 16 14 14 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R39 R40 R41 R42 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 12 12 13 13 14 14 15 15 17 17 18 18 19 19 20 20 21 22 23 23 23 24 24 24 10 11 16 23 16 7 11 25 10 11 16 8 9 10 12 14 13 15 17 26 18 27 19 28 20 29 21 30 22 31 21 32 22 33 34 35 24 36 37 38 39 40 1.2277 1.2247 1.3693 1.432 1.2294 1.4549 1.3915 1.0159 1.3897 1.3937 1.4089 1.5325 1.5342 1.5446 1.3968 1.3968 1.3969 1.3969 1.3949 1.0869 1.3949 1.0866 1.3949 1.0837 1.395 1.0855 1.3947 1.086 1.3947 1.086 1.3949 1.0862 1.3949 1.086 1.086 1.0861 1.5138 1.0957 1.0957 1.0935 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 16 7 7 11 10 10 11 5 5 5 8 8 9 7 7 12 7 7 13 1 1 6 2 2 5 8 8 17 9 9 18 8 8 19 9 9 20 3 3 4 12 12 21 13 13 22 14 14 21 15 15 22 17 17 19 18 18 20 3 3 3 24 24 36 23 23 23 38 38 39 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 11 25 25 11 16 16 8 9 10 9 10 10 12 14 14 13 15 15 6 7 7 5 6 6 17 26 26 18 27 27 19 28 28 20 29 29 4 6 6 21 30 30 22 31 31 21 32 32 22 33 33 19 34 34 20 35 35 24 36 37 36 37 37 38 39 40 39 40 40 116.0781 114.6753 123.2921 122.0208 109.7336 123.3521 126.9139 107.946 113.3522 98.3774 113.2806 114.4255 108.6232 120.1341 120.147 119.7189 120.1385 120.1396 119.7219 126.2424 123.6053 110.1501 124.5654 128.3892 107.0453 120.1436 120.9196 118.9367 120.1413 121.1124 118.7448 120.1353 122.9638 116.8962 120.1306 122.3692 117.5002 123.3719 112.3675 124.2606 120.0005 120.0076 119.9919 119.9994 120.0059 119.9945 120.0012 120.0457 119.9529 119.9998 120.0357 119.9645 120.0005 120.0042 119.9952 120.0069 119.9986 119.9945 109.0117 109.441 109.449 109.7389 109.7383 109.4472 110.9726 110.5913 110.5996 108.852 108.8515 106.8593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 16 16 16 11 11 11 25 25 25 7 7 25 25 11 11 16 16 10 10 16 16 10 10 11 11 5 5 9 9 10 10 5 5 8 8 10 10 5 5 8 8 9 9 7 7 14 14 7 7 12 12 7 7 15 15 7 7 13 13 8 8 26 26 9 9 27 27 8 8 28 28 9 9 29 29 12 12 30 30 13 13 31 31 14 14 32 32 15 15 33 33 3 3 3 36 36 36 37 37 37 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 16 16 23 23 23 7 7 7 7 7 7 11 11 11 11 10 10 10 10 11 11 11 11 16 16 16 16 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 4 6 24 36 37 8 9 10 8 9 10 2 6 2 6 1 7 1 7 2 5 2 5 3 4 3 4 12 14 12 14 12 14 13 15 13 15 13 15 1 6 1 6 1 6 17 26 17 26 19 28 19 28 18 27 18 27 20 29 20 29 21 30 21 30 22 31 22 31 21 32 21 32 22 33 22 33 19 34 19 34 20 35 20 35 17 34 17 34 18 35 18 35 38 39 40 38 39 40 38 39 40 -0.0011 -179.9269 179.9976 -59.9737 59.9648 118.0285 -115.6476 -1.1178 -60.745 65.5788 -179.8913 -179.6029 0.5288 -0.812 179.3196 178.3043 -1.165 -1.4906 179.0401 -179.4309 0.4308 0.3548 -179.7835 179.9225 -0.0026 0.1639 -179.7611 66.3578 -113.662 -60.0079 119.9723 174.7361 -5.2837 176.5603 -3.4671 -59.9954 119.9772 68.323 -111.7045 -178.148 1.338 67.7137 -112.8002 -59.9565 119.5296 179.9946 -0.1334 0.0143 179.8863 -179.9915 0.8262 -0.0112 -179.1935 179.9835 0.4279 0.0108 -179.5448 -179.978 -0.0133 -0.0053 179.9594 -0.018 179.9581 -179.8926 0.0835 -0.0124 -179.8996 179.5536 -0.3336 0.0119 -179.8208 179.2426 -0.5901 0.0014 179.9806 -179.965 0.0142 0.0186 179.9448 -179.9575 -0.0313 0.0085 -179.9637 179.8957 -0.0765 -0.0156 -179.9417 179.8173 -0.1089 -0.003 179.9692 -179.9822 -0.01 179.9963 -59.0944 59.0823 60.1518 -178.939 -60.7623 -60.1497 60.7596 178.9363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 240 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 13418 LenP2D= 42367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 7.54D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00383 0.00515 0.00567 0.00587 0.00762 0.01141 0.01431 0.01539 0.01691 0.01803 0.02068 0.02100 0.02140 0.02140 0.02147 0.02151 0.02152 0.02154 0.02156 0.02157 0.02158 0.02158 0.02160 0.02171 0.02200 0.02251 0.02392 0.02849 0.04329 0.05360 0.05546 0.05696 0.05791 0.05843 0.06182 0.07799 0.09849 0.11016 0.12971 0.13550 0.15241 0.15429 0.15927 0.15984 0.15992 0.16000 0.16000 0.16002 0.16005 0.16009 0.16018 0.16023 0.16039 0.16167 0.19485 0.21624 0.21901 0.22002 0.22012 0.22023 0.22757 0.23499 0.23651 0.24501 0.24618 0.24913 0.25497 0.25532 0.25735 0.26751 0.28340 0.28660 0.29316 0.29713 0.30893 0.33290 0.34168 0.34241 0.34301 0.34357 0.34520 0.35213 0.35250 0.35259 0.35272 0.35275 0.35278 0.35280 0.35342 0.35521 0.35630 0.37575 0.42156 0.42265 0.42350 0.42410 0.43060 0.44208 0.44998 0.45774 0.46183 0.46319 0.46361 0.46480 0.46493 0.46537 0.47087 0.49405 0.51275 0.51866 0.90987 0.92646 0.94016 RFO step: Lambda=-1.01026732D-07. 1 2 3 0.00171615 0.00000232 0.00000000 0.00000161 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 A70 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 2.35077 2.35607 2.60083 2.83683 2.35354 2.79590 2.61383 1.92624 2.68322 2.76075 2.71229 2.91926 2.91966 2.96026 2.68091 2.67621 2.67968 2.67285 2.66657 2.07208 2.66527 2.06931 2.67013 2.06965 2.67234 2.06930 2.67261 2.07024 2.67431 2.07016 2.67013 2.06999 2.66947 2.07051 2.07026 2.07049 2.87855 2.08786 2.08736 2.08853 2.08457 2.08381 2.01632 2.01493 2.13919 2.10166 1.95369 2.15933 2.16886 1.92048 1.96641 1.76092 1.96904 1.95724 1.87939 2.07110 2.12932 2.08026 2.07805 2.11915 2.08518 2.21608 2.20474 1.86160 2.24054 2.21080 1.83105 2.10321 2.08958 2.09023 2.09778 2.08796 2.09739 2.09870 2.10268 2.08160 2.09841 2.09031 2.09444 2.20621 1.90825 2.16857 2.09606 2.09098 2.09612 2.09933 2.08844 2.09541 2.10060 2.08759 2.09499 2.09816 2.08864 2.09637 2.08749 2.09798 2.09769 2.08739 2.09789 2.09789 1.85701 1.88225 1.88313 1.96863 1.97328 1.89532 1.91265 1.93720 1.93270 1.89171 1.89509 1.89350 -0.12139 3.03849 -3.08926 -0.97278 1.07146 2.05707 -2.01227 -0.01292 -0.83566 1.37818 -2.90565 -3.05100 0.04944 -0.15249 2.94794 -3.11863 0.06299 -0.02995 -3.13151 3.03142 -0.06994 -0.05691 3.12491 2.40531 -0.71849 -0.79568 2.36371 1.42203 -1.64288 -0.79034 2.42794 -2.91613 0.30215 -3.05099 0.13406 -0.86329 2.32176 1.30587 -1.79227 -3.13235 -0.03045 1.10769 -2.07359 -1.06857 2.03333 -3.05866 0.10226 0.00844 -3.11383 3.06270 -0.10067 -0.00182 3.11801 -3.11008 0.02040 -0.01109 3.11940 3.11532 -0.01974 0.01735 -3.11771 -0.00702 -3.14135 3.11524 -0.01909 -0.00165 3.13703 -3.13207 0.00660 -0.00624 3.13242 -3.12633 0.01234 -0.01093 3.13660 3.12411 -0.01154 -0.00108 -3.13568 3.13323 -0.00137 0.00815 -3.13895 -3.13051 0.00557 0.00770 -3.14089 -3.13096 0.00364 -0.00188 -3.13796 3.13375 -0.00233 3.13105 -1.06334 1.04088 1.07076 -3.12362 -1.01940 -1.08818 1.00062 3.10484 -0.00005 0.00003 -0.00004 -0.00008 -0.00006 -0.00002 0.00001 0.00002 0.00006 0.00008 0.00006 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00003 -0.00001 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 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-0.00001 -0.00004 -0.00007 0.00005 -0.00013 0.00022 0.00004 0.00008 0.00000 0.00011 0.00003 0.00016 0.00024 0.00004 0.00012 0.00001 0.00000 0.00003 0.00003 -0.00005 -0.00013 0.00013 0.00005 -0.00005 -0.00005 0.00003 0.00003 0.00003 0.00004 -0.00001 -0.00014 -0.00014 -0.00018 -0.00005 -0.00005 -0.00009 -0.00003 0.00007 -0.00004 -0.00021 -0.00010 0.00000 0.00002 0.00005 0.00005 0.00010 0.00015 0.00006 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00009 0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00013 -0.00005 -0.00028 -0.00019 -0.00002 0.00028 -0.00028 0.00012 0.00006 0.00007 -0.00014 -0.00015 0.00005 -0.00008 0.00010 0.00000 0.00000 -0.00005 0.00003 -0.00001 0.00006 -0.00005 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00003 -0.00005 0.00007 -0.00001 -0.00003 0.00004 -0.00003 -0.00018 0.00021 0.00016 -0.00028 0.00012 0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00008 0.00019 -0.00005 0.00005 -0.00004 -0.00006 0.00001 -0.00007 -0.00015 0.00002 0.00010 0.00010 -0.00050 -0.00053 0.00331 0.00342 0.00343 -0.00083 -0.00087 -0.00075 0.00149 0.00145 0.00157 0.00113 0.00111 -0.00115 -0.00117 0.00054 0.00059 0.00024 0.00028 -0.00105 -0.00103 -0.00076 -0.00074 -0.00002 -0.00005 -0.00035 -0.00038 -0.00053 -0.00074 -0.00060 -0.00081 -0.00045 -0.00066 -0.00067 -0.00028 -0.00057 -0.00018 -0.00081 -0.00042 0.00011 0.00006 -0.00001 -0.00006 0.00023 0.00018 -0.00004 -0.00003 0.00017 0.00018 0.00016 0.00015 -0.00005 -0.00007 0.00018 0.00017 -0.00020 -0.00021 -0.00017 -0.00021 0.00022 0.00018 -0.00025 -0.00013 -0.00026 -0.00014 0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00013 0.00002 -0.00011 -0.00006 -0.00015 -0.00002 -0.00011 0.00020 0.00029 0.00008 0.00017 0.00015 0.00009 0.00018 0.00012 -0.00008 -0.00017 0.00005 -0.00004 -0.00013 -0.00007 -0.00004 0.00002 0.00005 0.00004 0.00001 -0.00017 -0.00017 -0.00020 -0.00009 -0.00010 -0.00012 2.35073 2.35614 2.60079 2.83662 2.35344 2.79590 2.61385 1.92629 2.68327 2.76085 2.71244 2.91931 2.91965 2.96025 2.68090 2.67623 2.67971 2.67285 2.66656 2.07210 2.66525 2.06931 2.67011 2.06965 2.67234 2.06930 2.67261 2.07025 2.67431 2.07017 2.67014 2.06999 2.66946 2.07052 2.07025 2.07050 2.87864 2.08788 2.08739 2.08852 2.08457 2.08380 2.01645 2.01488 2.13891 2.10146 1.95367 2.15962 2.16858 1.92061 1.96647 1.76099 1.96890 1.95710 1.87944 2.07102 2.12942 2.08025 2.07804 2.11911 2.08521 2.21607 2.20480 1.86155 2.24054 2.21082 1.83103 2.10322 2.08959 2.09022 2.09776 2.08791 2.09746 2.09869 2.10265 2.08164 2.09838 2.09013 2.09465 2.20637 1.90797 2.16870 2.09606 2.09095 2.09616 2.09933 2.08846 2.09540 2.10061 2.08756 2.09501 2.09816 2.08864 2.09637 2.08748 2.09799 2.09769 2.08741 2.09789 2.09787 1.85693 1.88244 1.88308 1.96868 1.97324 1.89526 1.91266 1.93713 1.93254 1.89173 1.89519 1.89360 -0.12189 3.03796 -3.08596 -0.96935 1.07489 2.05625 -2.01314 -0.01367 -0.83417 1.37963 -2.90408 -3.04987 0.05054 -0.15364 2.94677 -3.11808 0.06358 -0.02971 -3.13123 3.03037 -0.07097 -0.05768 3.12416 2.40529 -0.71853 -0.79603 2.36333 1.42150 -1.64362 -0.79094 2.42713 -2.91658 0.30149 -3.05166 0.13378 -0.86386 2.32158 1.30506 -1.79269 -3.13224 -0.03039 1.10768 -2.07365 -1.06834 2.03351 -3.05870 0.10223 0.00861 -3.11364 3.06286 -0.10052 -0.00187 3.11794 -3.10990 0.02057 -0.01129 3.11918 3.11515 -0.01995 0.01758 -3.11752 -0.00727 -3.14148 3.11498 -0.01923 -0.00163 3.13702 -3.13204 0.00660 -0.00624 3.13230 -3.12631 0.01223 -0.01099 3.13645 3.12410 -0.01165 -0.00088 -3.13539 3.13330 -0.00120 0.00830 -3.13886 -3.13033 0.00569 0.00762 -3.14106 -3.13091 0.00360 -0.00201 -3.13804 3.13371 -0.00232 3.13109 -1.06330 1.04089 1.07060 -3.12379 -1.01960 -1.08827 1.00053 3.10471 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000015 0.009582 0.001716 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.658338e-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 R39 R40 R41 R42 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 12 12 13 13 14 14 15 15 17 17 18 18 19 19 20 20 21 22 23 23 23 24 24 24 10 11 16 23 16 7 11 25 10 11 16 8 9 10 12 14 13 15 17 26 18 27 19 28 20 29 21 30 22 31 21 32 22 33 34 35 24 36 37 38 39 40 1.244 1.2468 1.3763 1.5012 1.2454 1.4795 1.3832 1.0193 1.4199 1.4609 1.4353 1.5448 1.545 1.5665 1.4187 1.4162 1.418 1.4144 1.4111 1.0965 1.4104 1.095 1.413 1.0952 1.4141 1.095 1.4143 1.0955 1.4152 1.0955 1.413 1.0954 1.4126 1.0957 1.0955 1.0957 1.5233 1.1048 1.1046 1.1052 1.1031 1.1027 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A70 16 7 7 11 10 10 11 5 5 5 8 8 9 7 7 12 7 7 13 1 1 6 2 2 5 8 8 17 9 9 18 8 8 19 9 9 20 3 3 4 12 12 21 13 13 22 14 14 21 15 15 22 17 17 19 18 18 20 3 3 3 24 24 36 23 23 23 38 38 39 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 11 25 25 11 16 16 8 9 10 9 10 10 12 14 14 13 15 15 6 7 7 5 6 6 17 26 26 18 27 27 19 28 28 20 29 29 4 6 6 21 30 30 22 31 31 21 32 32 22 33 33 19 34 34 20 35 35 24 36 37 36 37 37 38 39 40 39 40 40 115.5267 115.4471 122.5664 120.416 111.9379 123.7206 124.2666 110.0357 112.667 100.8934 112.8177 112.1417 107.6812 118.6653 122.001 119.19 119.0633 121.4186 119.4717 126.9722 126.3221 106.6621 128.3733 126.6695 104.9113 120.5051 119.7242 119.7615 120.194 119.6313 120.1716 120.2466 120.4748 119.267 120.23 119.7662 120.0028 126.4063 109.3347 124.2502 120.0954 119.8042 120.0991 120.2828 119.6587 120.0583 120.3557 119.61 120.0341 120.2158 119.6701 120.1132 119.6044 120.2056 120.1887 119.5985 120.2004 120.2003 106.3987 107.8449 107.8952 112.7944 113.0608 108.5939 109.5866 110.9936 110.7354 108.3869 108.5804 108.4897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D97 D98 D99 D100 D101 23 23 16 16 16 11 11 11 25 25 25 7 7 25 25 11 11 16 16 10 10 16 16 10 10 11 11 5 5 9 9 10 10 5 5 8 8 10 10 5 5 8 8 9 9 7 7 14 14 7 7 12 12 7 7 15 15 7 7 13 13 8 8 26 26 9 9 27 27 8 8 28 28 9 9 29 29 12 12 30 30 13 13 31 31 14 14 32 32 15 15 33 33 3 3 3 36 36 36 37 37 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 16 16 23 23 23 7 7 7 7 7 7 11 11 11 11 10 10 10 10 11 11 11 11 16 16 16 16 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 4 6 24 36 37 8 9 10 8 9 10 2 6 2 6 1 7 1 7 2 5 2 5 3 4 3 4 12 14 12 14 12 14 13 15 13 15 13 15 1 6 1 6 1 6 17 26 17 26 19 28 19 28 18 27 18 27 20 29 20 29 21 30 21 30 22 31 22 31 21 32 21 32 22 33 22 33 19 34 19 34 20 35 20 35 17 34 17 34 18 35 18 35 38 39 40 38 39 40 38 39 -6.9549 174.0924 -177.0018 -55.7361 61.3903 117.8616 -115.2946 -0.7403 -47.8797 78.964 -166.4817 -174.8092 2.8326 -8.7371 168.9047 -178.6842 3.6092 -1.7159 -179.4225 173.6878 -4.0073 -3.2609 179.044 137.8141 -41.1662 -45.5891 135.4306 81.4762 -94.1299 -45.283 139.1108 -167.0817 17.3122 -174.8088 7.681 -49.4628 133.027 74.8208 -102.6894 -179.4703 -1.7444 63.4661 -118.8079 -61.2247 116.5013 -175.2485 5.8588 0.4835 -178.4092 175.4795 -5.7677 -0.1043 178.6485 -178.1947 1.1688 -0.6352 178.7283 178.4944 -1.1311 0.9942 -178.6314 -0.402 -179.986 178.4902 -1.0938 -0.0943 179.7384 -179.4544 0.3783 -0.3576 179.4747 -179.1254 0.7069 -0.6263 179.714 178.9984 -0.6613 -0.0622 -179.6613 179.5206 -0.0785 0.4671 -179.8487 -179.365 0.3192 0.4409 -179.9599 -179.3907 0.2086 -0.1077 -179.7919 179.5504 -0.1337 179.3957 -60.9247 59.6379 61.3502 -178.9702 -58.4075 -62.3481 57.3315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 308.20359999999977 AuxInfo=1/0/N:24,23,21,22,17,19,18,20,12,14,13,15,8,9,10,11,16,7,5,6,1,2,4,3/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:40O1O1OO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s1s6s7;s2s5s6;s8;s9;s8;s9;s3s4s6;s12;s13;s14;s15;s17s19;s18s20;s3;s23;s5;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.614124 0.000000 4.235108 2.664667 0.000000 2.760242 4.229962 2.288769 0.000000 3.463197 2.317315 4.123452 4.558829 0.000000 2.335806 2.358416 2.308361 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0.89673 0.15871 0.23619 0.15255 0.48829 0.17006 0.52080 0.23903 0.51607 0.21714 0.51915 0.21656 0.52020 0.23258 0.51995 0.24544 0.51972 0.24446 0.51985 0.24262 0.52032 0.24485 0.51999 0.24207 0.52012 0.24303 0.51749 0.25513 0.51739 0.25413 0.51156 0.27585 0.51175 0.25261 0.51175 0.25284 -2.3288 0.3544 -1.8750 3.0107 -118.5445 -124.6458 -146.7900 0.2467 4.5661 4.9084 11.4489 5.3477 -16.7965 0.2467 4.5661 4.9084 97.5798 2.5967 -15.9038 -50.5434 1.2526 13.4676 -63.8565 -2.4710 9.9996 10.2616 -5946.1150 -2801.7315 -1200.8628 -31.5867 80.6541 3.5300 84.7974 11.1674 6.9706 -1435.7577 -1395.0016 -655.5454 -64.9526 -1.8797 15.8184 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 0 0 0 308.20359999999977 AuxInfo=1/0/N:24,23,21,22,17,19,18,20,12,14,13,15,8,9,10,11,16,7,5,6,1,2,4,3/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:40O1O1OO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s1s6s7;s2s5s6;s8;s9;s8;s9;s3s4s6;s12;s13;s14;s15;s17s19;s18s20;s3;s23;s5;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.737685 0.000000 4.105785 2.910881 0.000000 3.051892 4.084564 2.340937 0.000000 3.563588 2.368282 4.122209 4.575030 0.000000 2.384995 2.421633 2.293966 2.371341 2.255539 0.000000 2.511954 3.625118 4.584175 4.476253 1.479527 2.396992 0.000000 3.177604 4.566569 5.795840 5.238713 2.478209 3.507999 1.544803 0.000000 3.072176 4.640303 5.299062 5.456493 2.517524 3.431020 1.545017 2.573842 0.000000 1.243973 3.583105 3.540113 3.029289 2.349242 1.419899 1.566504 2.581569 2.512207 0.000000 3.589160 1.246780 2.883219 3.611491 1.383181 1.460927 2.420914 3.483777 3.498448 2.387550 0.000000 4.462842 5.448634 7.016501 6.639445 3.230127 4.770740 2.549829 1.418676 3.010109 3.886415 4.476474 0.000000 3.207300 5.952889 6.265606 6.062217 3.825348 4.398338 2.554687 3.048800 1.418026 3.183904 4.756884 3.330346 0.000000 3.234747 4.992252 5.985776 4.919154 3.386310 3.765724 2.590505 1.416188 3.799240 2.923640 4.000952 2.444985 4.078025 0.000000 4.169089 4.654650 5.419465 6.131007 2.862057 3.977426 2.581852 3.759316 1.414411 3.476079 3.737929 3.974793 2.446409 5.054913 0.000000 2.971760 3.020008 1.376300 1.245440 3.640658 1.435282 3.790390 4.810000 4.711956 2.517710 2.560386 6.136268 5.539256 4.805644 5.184451 0.000000 5.480443 6.510298 8.176340 7.570767 4.464650 5.910898 3.856330 2.456862 4.384643 5.033297 5.625636 1.411086 4.493037 2.825745 5.361601 7.207178 0.000000 4.368259 7.024829 7.190294 7.177149 4.968233 5.559965 3.857859 4.401341 2.451885 4.438760 5.886674 4.442854 1.410402 5.460884 2.823302 6.618416 5.523599 0.000000 4.534662 6.137928 7.313884 6.119979 4.581110 5.136084 3.882870 2.453164 4.957749 4.332998 5.258420 2.819892 5.067906 1.412972 6.203979 6.116498 2.443581 6.366718 0.000000 5.121224 5.970522 6.474372 7.242259 4.274960 5.239747 3.879114 4.921162 2.452432 4.658016 5.104436 4.942831 2.824162 6.225801 1.414142 6.331701 6.248160 2.443984 7.303651 0.000000 5.514150 6.814126 8.309819 7.351990 5.025808 6.066432 4.382337 2.840421 5.200243 5.217094 5.958757 2.448018 5.247815 2.451714 6.337478 7.202713 1.414283 6.401193 1.412973 7.319708 0.000000 5.208616 7.038661 7.289784 7.712492 5.154147 5.920856 4.381646 5.185105 2.837204 5.055447 6.037127 5.142173 2.450508 6.399609 2.450708 6.972475 6.321879 1.415182 7.377708 1.412624 7.351254 0.000000 5.224113 4.121768 1.501187 2.788347 5.593774 3.682547 6.034549 7.176617 6.749046 4.866425 4.305551 8.444532 7.632638 7.208650 6.862770 2.434841 9.553876 8.514642 8.484373 7.840305 9.575375 8.616121 0.000000 6.428923 4.544392 2.421788 4.270796 6.264533 4.697352 6.910123 8.171237 7.469846 5.942015 4.985371 9.333894 8.459263 8.375773 7.303816 3.697947 10.511138 9.211980 9.673956 8.172396 10.667892 9.088798 1.523262 0.000000 4.514991 2.678755 4.934954 5.498675 1.019325 3.221433 2.202634 2.777144 3.030678 3.328078 2.092801 3.113193 4.333579 3.762666 3.167911 4.557354 4.243202 5.393917 4.743080 4.513668 4.945054 5.472107 6.378540 6.927985 0.000000 4.890730 5.574146 7.211144 7.142986 3.274395 5.072059 2.735753 2.181178 2.701239 4.240866 4.637344 1.096497 3.100801 3.439113 3.357609 6.491071 2.174753 3.975718 3.916171 4.176445 3.439743 4.442981 8.688961 9.439533 3.021739 0.000000 2.887271 6.292521 6.511487 5.902330 4.183384 4.519484 2.739221 2.795890 2.178379 3.146053 5.054395 3.203479 1.095030 3.513956 3.437515 5.587895 4.152967 2.177330 4.391261 3.919137 4.669390 3.443217 7.819666 8.805318 4.739572 3.306219 0.000000 2.682549 4.762589 5.319678 3.968252 3.554798 3.249717 2.816423 2.185935 4.118626 2.531914 3.797518 3.443363 4.424551 1.095212 5.362842 4.042730 3.920755 5.820583 2.170038 6.564936 3.437682 6.761924 6.421604 7.687861 4.139915 4.352290 3.837613 0.000000 4.576490 3.896943 4.987041 6.029255 2.468484 3.767220 2.787922 4.053633 2.176580 3.656677 3.195584 4.318325 3.438997 5.312211 1.095026 4.949212 5.698819 3.918227 6.485042 2.178883 6.652371 3.441954 6.431207 6.724841 2.640737 3.728157 4.342087 5.573403 0.000000 6.471811 7.310276 9.118469 8.627566 5.243222 6.874540 4.722680 3.446916 5.033033 6.009087 6.480013 2.174411 5.080064 3.921255 5.850138 8.209828 1.095526 5.916053 3.438167 6.585460 2.180458 6.617795 10.525462 11.418430 4.876240 2.499961 4.836821 5.016249 6.194513 0.000000 4.894519 8.020522 8.034394 7.815403 5.945620 6.402230 4.726019 5.067332 3.442035 5.185423 6.849801 5.056814 2.172192 5.977464 3.918743 7.386404 5.958833 1.095482 6.752105 3.438159 6.751497 2.180793 9.301170 10.062262 6.385634 4.678135 2.502849 6.331990 5.013624 6.295838 0.000000 5.003513 6.714254 7.707063 6.254246 5.419790 5.660732 4.761476 3.442329 5.903659 4.944220 5.907143 3.915242 5.964504 2.173899 7.180093 6.447075 3.437802 7.267669 1.095389 8.294992 2.178468 8.337459 8.745800 10.017259 5.637219 5.011453 5.196793 2.489653 7.444186 4.345961 7.586550 0.000000 6.055382 6.320544 6.867307 7.921876 4.892865 5.902190 4.755854 5.854828 3.442112 5.516696 5.623092 5.821804 3.919815 7.183984 2.175830 6.925265 7.116569 3.439120 8.267011 1.095668 8.244013 2.179233 8.179852 8.313989 5.024544 4.977217 5.014771 7.515065 2.504089 7.381378 4.346986 9.271579 0.000000 6.522157 7.785982 9.329593 8.283463 6.078793 7.110560 5.477611 3.935950 6.263324 6.281090 6.988505 3.441472 6.235528 3.444382 7.383789 8.201969 2.181606 7.322022 2.180243 8.319723 1.095532 8.296033 10.559120 11.672987 5.935915 4.345006 5.612411 4.340230 7.701051 2.514855 7.586799 2.512123 9.234459 0.000000 6.186870 8.041999 8.194027 8.676281 6.219790 6.954478 5.477251 6.246171 3.932861 6.107706 7.078743 6.120031 3.443257 7.450001 3.444178 7.945833 7.229985 2.182464 8.382151 2.180157 8.292442 1.095658 9.468052 9.863492 6.501302 5.370801 4.348544 7.819179 4.347716 7.430936 2.515039 9.338130 2.513475 9.194975 0.000000 5.545571 4.218992 2.119145 2.732032 5.856240 3.953278 6.346839 7.313852 7.264392 5.176222 4.517830 8.609995 8.160904 7.164224 7.503287 2.663931 9.608490 9.159994 8.341432 8.587251 9.492658 9.360534 1.104849 2.201152 6.592781 8.965478 8.244219 6.319539 7.050704 10.606593 9.938025 8.489201 8.983036 10.418389 10.266674 0.000000 5.093365 4.977566 2.119602 2.728744 6.125730 4.040655 6.324148 7.461841 6.926483 4.996685 4.941333 8.776011 7.635315 7.442055 7.121818 2.705547 9.887842 8.449327 8.727864 7.996786 9.870393 8.622679 1.104583 2.204219 6.998582 9.041573 7.760627 6.590185 6.840508 10.883997 9.140801 8.948035 8.386712 10.854873 9.426868 1.794175 0.000000 7.305923 5.549923 3.395319 4.921484 7.333367 5.683350 7.952680 9.177691 8.530614 6.910191 6.030712 10.373703 9.475641 9.297376 8.386966 4.560470 11.523839 10.216479 10.569049 9.224440 11.616194 10.108124 2.161141 1.105202 7.997540 10.513761 9.782974 8.548053 7.823549 12.451220 11.032731 10.841486 9.350942 12.601787 10.856428 2.548619 2.558738 0.000000 6.411988 4.827196 2.679437 4.688530 6.287823 4.834685 6.863180 8.239911 7.195961 5.956010 5.135026 9.345790 8.145103 8.595621 6.885802 3.994975 10.601369 8.750295 9.949377 7.600916 10.877046 8.508945 2.177424 1.103109 6.964029 9.342551 8.590163 7.971787 6.340617 11.470093 9.594247 10.380280 7.657969 11.919217 9.203005 3.114789 2.547834 1.790933 0.000000 6.760425 4.022895 2.664576 4.680221 6.005944 4.744395 6.864633 8.087349 7.501669 6.089606 4.710069 9.170589 8.620156 8.339189 7.259230 3.952943 10.322402 9.418780 9.595635 8.199896 10.517853 9.236193 2.173868 1.102707 6.536578 9.248736 9.010514 7.733796 6.546360 11.187918 10.337485 9.972321 8.287265 11.505905 10.042222 2.546389 3.113936 1.792787 1.790066 0.000000 0.3309464 0.1715251 0.1355453 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= 261 261 261 261 261 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 13388 LenP2D= 42248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 7.80D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 261 261 262 262 262 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1103.94002872010 -1103.36084151214 0.579187207961 -1104.18391636726 -0.823074855121 -1104.50873994485 -0.324823577596 -1104.51287552493 -0.004135580074 -1104.52430875692 -0.011433231988 -1104.52541463247 -0.001105875554 -1104.52555171254 -0.000137080075 -1104.52557586308 -0.000024150537 -1104.52557993441 -0.000004071326 -1104.52564291501 -0.000062980605 -1104.52564796851 -0.000005053499 -1104.52564620807 0.000001760438 -1104.52564851797 -0.000002309895 -1104.52564857531 -0.000000057343 -1104.52564857990 -0.000000004586 -1104.52564858018 -0.000000000286 -1104.52564858023 -0.000000000047 -1104.52564858029 -0.000000000061 -1104.52564858 19 1.100697729023e+03 -6.629235771276e+03 2.398253841963e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -9.16206090e-01 1.39415713e-01 -7.37688281e-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 38 39 40 8 8 8 8 7 7 6 6 6 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 -0.003776201 -0.001955009 0.028520115 0.025941530 0.001579198 -0.028413043 -0.023256401 0.001126472 -0.024145347 -0.000393346 -0.000835688 0.027161083 0.003794618 -0.005642095 -0.004371794 0.009843811 -0.000500318 0.010341371 0.004267082 -0.000016446 -0.012377148 0.009372819 -0.011233066 0.016396899 0.007715947 0.011640597 -0.005515439 -0.021839142 0.002220222 0.017032401 -0.025046395 0.001284549 -0.034780787 -0.003506717 -0.005855761 -0.008377569 -0.004322816 0.006853000 0.011064298 0.004722970 0.006976636 0.007427225 0.002546698 -0.003121748 -0.009630028 0.011024315 -0.000645843 -0.004211872 -0.005915020 0.000231417 -0.007873278 -0.004018158 -0.000401216 0.007621288 -0.000323423 0.007873016 0.004188886 -0.002166302 -0.007527274 -0.005430165 -0.007003660 0.011836114 0.002272273 -0.006994746 -0.012111154 0.000188602 0.027842400 -0.000468969 0.010877843 -0.005358620 0.000540940 -0.009933056 0.004087866 0.002403170 -0.002262172 -0.001610184 -0.006381851 -0.003563271 0.002537183 0.005173102 0.002624135 0.004855625 -0.006057984 0.003709763 0.005923362 0.003735785 -0.003191077 -0.004631871 0.000802267 -0.004421680 -0.003103548 -0.000638458 0.005489947 0.001448451 0.004066284 0.004525766 0.000014096 -0.004169691 -0.004948577 -0.003875951 0.005506420 0.000363317 -0.003651450 -0.005674191 0.000621061 -0.000830705 0.003005045 0.007651187 -0.000847670 -0.003709567 0.007262751 0.005376399 -0.000174303 0.003971903 0.000616898 -0.005200415 -0.003225139 0.000540256 0.005466813 -0.002640671 0.034780787 0.009633731 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1104.54810059148 -1104.54818939702 -0.000088805549 -1104.54818868875 0.000000708275 -1104.54851449483 -0.000325806080 -1104.54851383563 0.000000659194 -1104.54851386693 -0.000000031297 -1104.54851876331 -0.000004896382 -1104.54851880127 -0.000000037955 -1104.54851880367 -0.000000002398 -1104.54851880420 -0.000000000529 -1104.54851880427 -0.000000000079 -1104.54851880425 0.000000000020 -1104.54851880 12 1.099282603143e+03 -6.584625072746e+03 2.376881587335e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.819710 -18.776662 -18.775598 -18.762010 -14.076727 -14.051177 -10.072371 -10.055744 -10.039333 -9.994783 -9.965021 -9.937385 -9.932348 -9.920966 -9.920529 -9.920052 -9.919631 -9.919105 -9.916967 -9.916441 -9.915929 -9.914904 -9.913466 -9.897933 -1.037260 -0.999069 -0.981666 -0.951440 -0.914707 -0.857410 -0.795650 -0.786233 -0.732959 -0.715789 -0.690721 -0.687738 -0.683478 -0.661625 -0.638164 -0.598655 -0.573872 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0.349412 0.350392 0.353832 0.356390 0.360941 0.364114 0.370064 0.378321 0.390383 0.395911 0.399537 0.407040 0.410549 0.421906 0.423705 0.429175 0.433505 0.439835 0.447320 0.452886 0.462376 0.466595 0.473943 0.481187 0.489180 0.499043 0.509129 0.518880 0.530481 0.539973 0.549055 0.553960 0.574988 0.582912 0.589006 0.602327 0.606966 0.609384 0.621272 0.628060 0.635407 0.660870 0.664029 0.676567 0.691825 0.698943 0.707102 0.712630 0.741800 0.758733 0.767219 0.783779 0.793219 0.799767 0.809864 0.821497 0.846875 0.852007 0.859231 0.870584 0.889653 0.897030 0.902412 0.909957 0.914230 0.935560 0.936942 0.942629 0.943006 0.964997 0.970563 0.974332 0.998803 1.010231 1.020840 1.033044 1.057461 1.063200 1.068763 1.080744 1.086603 1.094087 1.115733 1.129678 1.142889 1.170560 1.188739 1.216773 1.261164 1.280819 1.286944 1.342644 1.375603 1.399279 1.455357 1.502270 1.506028 1.524847 1.635317 1.673670 1.714028 1.747289 22.269576 22.363579 22.378741 22.391895 22.476741 22.484482 22.542016 22.546476 22.551430 22.572159 22.613563 22.637383 22.653470 22.670253 22.682985 22.735676 22.766316 22.772487 31.470810 31.525817 41.489152 41.519522 41.531764 41.553175 29.115346 29.116214 29.116868 29.117172 22.043073 22.043905 15.958285 15.958765 15.955138 15.956396 15.959722 15.954606 15.954159 15.954224 15.955382 15.956009 15.954264 15.955608 15.954544 15.955547 15.956133 15.955633 15.954231 15.956430 2.377099 2.383330 2.618419 2.814558 2.261659 2.067686 1.559823 1.497803 1.665552 1.584936 1.601431 1.625029 1.625259 1.700366 1.772274 1.747745 1.591425 1.451889 1.490322 1.517292 1.555863 1.756982 1.601611 1.150749 1.369812 1.379091 1.338559 1.309599 1.389045 1.558453 1.802411 1.543817 1.736494 1.490074 2.014372 1.262483 1.432553 1.416434 1.956843 1.829482 1.646074 1.615063 1.265814 1.058289 1.065900 1.373844 1.291648 1.415065 1.937972 1.444226 1.393382 2.225258 2.195284 2.255805 1.671946 2.138093 1.312904 1.728703 1.451752 1.765157 1.782843 2.179277 1.934739 1.364357 1.693644 1.711978 1.536791 2.427966 2.233625 1.649718 1.813261 1.752199 1.391132 1.387960 1.255566 1.640330 1.337177 1.572333 1.440714 1.446404 1.233952 1.250709 1.926779 1.338627 1.520563 1.755780 1.512585 1.292497 1.241402 1.759576 1.632998 1.147990 1.676467 1.345063 1.492641 1.460065 1.855612 1.150814 1.520455 1.813299 1.348491 1.445062 1.245382 1.423051 1.494564 1.318490 1.533170 1.416423 1.514475 1.665132 1.609480 1.624322 1.350916 2.076453 1.440955 1.423435 1.683169 1.830288 2.086838 1.718698 1.925462 2.101003 1.685585 1.754029 1.491425 2.007190 1.780434 1.624197 1.614881 1.731594 1.674246 2.050837 1.715101 1.968689 1.940661 1.980461 1.969171 2.131817 2.160156 2.132461 2.284663 2.297336 1.931960 2.589793 2.212455 2.646885 2.106851 2.534200 2.931363 1.979229 2.028714 2.075833 2.129529 2.145347 2.222046 2.055682 2.387915 2.370136 2.335577 2.990952 2.639552 2.104344 2.368268 1.905950 2.104876 2.551374 2.400848 2.660623 2.384581 2.710282 2.559725 2.467994 2.562372 2.545079 2.514437 2.659663 2.557219 2.661116 2.610237 2.605596 2.940192 2.824928 3.004656 2.717149 2.828847 2.867653 2.833165 2.914241 2.981761 2.897857 2.911958 2.927089 2.773941 2.961711 2.958830 2.758710 2.935918 3.036637 2.920511 2.573555 2.756218 2.747608 2.703317 2.753325 2.651674 2.650659 2.924701 2.707562 2.641096 2.705101 2.716314 2.793527 2.927841 3.090507 2.879453 3.383869 3.523371 3.093726 3.613349 3.634273 5.100432 5.095264 5.293945 5.223642 57.407116 57.394928 57.405872 57.396834 57.402702 57.402815 57.408040 57.408356 57.406370 57.404483 57.382483 57.400798 57.399218 57.396739 57.399189 57.401415 57.380842 57.382187 80.072545 80.075000 105.850444 105.844130 105.843323 105.841362 1.099282603143D+03 PT13758.400S 2017-04-20T10:28:15.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O N N C C C 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 -0.140241 -0.182504 -0.223124 -0.197056 -0.470410 -0.236619 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0.81415 0.75598 0.54213 0.81841 0.91543 0.86660 0.16857 0.14054 0.04526 1.17446 0.81421 0.75323 0.60547 0.66216 0.97085 0.93753 0.01940 0.15397 0.11905 1.17421 0.81437 0.72630 0.68513 0.90678 0.91477 0.90279 0.17733 0.19444 0.17467 0.48534 0.17387 0.51473 0.22847 0.51284 0.22402 0.51471 0.22715 0.51407 0.22689 0.51566 0.25315 0.51548 0.25425 0.51512 0.25133 0.51568 0.25488 0.51530 0.25032 0.51549 0.25268 0.51247 0.25168 0.51250 0.25246 0.50676 0.28157 0.50845 0.25974 0.50740 0.24833 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 38 39 40 O O O O N N C C C 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 -0.156947 -0.202138 -0.236950 -0.198982 -0.447089 -0.301698 -0.041972 0.440813 0.412393 0.120362 0.198158 -0.385130 -0.331956 -0.386441 -0.411103 0.298217 -0.236642 -0.235952 -0.236373 -0.224765 -0.240396 -0.241499 -0.210314 -0.670791 0.340785 0.256794 0.263141 0.258140 0.259044 0.231193 0.230269 0.233552 0.229435 0.234385 0.231836 0.235845 0.235038 0.211669 0.231801 0.244271 0.00000 -8.78461752e-01 -3.86189599e-01 -8.12891525e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2328 -0.9816 -2.0662 3.1966 -114.6071 -125.8194 -148.4128 -8.0383 3.0605 2.7837 15.0060 3.7937 -18.7997 -8.0383 3.0605 2.7837 89.9892 -48.7265 -13.0914 -57.2027 -30.5514 13.7441 -47.7259 -32.7857 12.2749 2.5674 -5688.4591 -2956.8273 -1115.9535 2.5828 76.6621 205.7623 10.4099 17.4857 -115.1565 -1508.7754 -1390.4233 -706.8625 -111.7308 -34.3318 46.6146 0 -1104.5485188 6.822E-9 2.716E-5 11.1565948,2.8205051,-13.9770998,-5.9762898,2.2753886,2.0695786 C01 [X(C18H16N2O4)] -0.8784618 -0.3861896 -0.8128915 @ -0.000003854 0.000009095 -0.000053314 -0.000004440 0.000029784 -0.000041526 0.000036585 -0.000019449 0.000063771 -0.000019681 -0.000017335 -0.000050318 0.000009128 -0.000058716 0.000046202 0.000012263 -0.000034545 0.000014519 0.000039537 -0.000042013 -0.000068457 -0.000045374 -0.000002446 0.000005962 -0.000018999 0.000037733 -0.000032363 -0.000073674 0.000024992 0.000084137 0.000002027 0.000014827 -0.000047659 0.000018110 -0.000014500 0.000015541 -0.000009769 -0.000027273 0.000024248 -0.000001805 0.000033015 0.000008178 0.000004757 -0.000017550 -0.000006862 0.000108393 0.000017356 0.000055229 0.000004458 0.000027146 0.000002292 0.000008461 0.000018418 0.000000493 0.000032543 -0.000009799 -0.000005066 -0.000006486 -0.000009447 0.000019732 -0.000019268 -0.000007565 -0.000012829 0.000003248 0.000002388 -0.000016723 -0.000094706 0.000025869 -0.000031831 0.000026439 -0.000012027 -0.000033467 -0.000000889 0.000028535 -0.000009047 -0.000005053 -0.000001351 0.000006906 0.000006659 0.000005516 -0.000002211 -0.000005087 -0.000005072 0.000007396 0.000003094 0.000016732 0.000010168 0.000005075 -0.000002122 -0.000007672 0.000000317 -0.000004865 -0.000000431 0.000000776 -0.000000677 0.000006185 -0.000002313 0.000000924 -0.000004063 -0.000000381 -0.000003234 0.000008371 -0.000003567 0.000001591 -0.000003127 0.000008202 0.000004235 0.000023102 0.000002999 -0.000010822 0.000002170 -0.000007185 -0.000001241 0.000006570 -0.000001517 -0.000000635 0.000006044 -0.000009022 0.000004531 0.000009751 308.20359999999977 AuxInfo=1/0/N:24,23,21,22,17,19,18,20,12,14,13,15,8,9,10,11,16,7,5,6,1,2,4,3/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:40O1O1OO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s1s6s7;s2s5s6;s8;s9;s8;s9;s3s4s6;s12;s13;s14;s15;s17s19;s18s20;s3;s23;s5;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000014188 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.20359999999977 0 1 AuxInfo=1/0/N:24,23,21,22,17,19,18,20,12,14,13,15,8,9,10,11,16,7,5,6,1,2,4,3/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:40O1O1OO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s1s6s7;s2s5s6;s8;s9;s8;s9;s3s4s6;s12;s13;s14;s15;s17s19;s18s20;s3;s23;s5;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4412.inp" -scrdir="/scratch/" chk=000014188-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 000014188 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 16 16 16 16 14 14 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000168 0.000047 0.095400 0.027299 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.141118e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2003.9123624451 272 640 272 85 85 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 40 40 40 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 0 0 0 308.20359999999977 AuxInfo=1/0/N:24,23,21,22,17,19,18,20,12,14,13,15,8,9,10,11,16,7,5,6,1,2,4,3/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:40O1O1OO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s1s6s7;s2s5s6;s8;s9;s8;s9;s3s4s6;s12;s13;s14;s15;s17s19;s18s20;s3;s23;s5;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.737685 0.000000 4.105785 2.910882 0.000000 3.051892 4.084563 2.340938 0.000000 3.563588 2.368282 4.122210 4.575030 0.000000 2.384995 2.421634 2.293966 2.371341 2.255540 0.000000 2.511954 3.625118 4.584175 4.476252 1.479526 2.396991 0.000000 3.177604 4.566568 5.795840 5.238712 2.478207 3.507998 1.544803 0.000000 3.072176 4.640303 5.299062 5.456493 2.517524 3.431019 1.545017 2.573841 0.000000 1.243973 3.583105 3.540113 3.029289 2.349242 1.419899 1.566504 2.581568 2.512207 0.000000 3.589160 1.246780 2.883220 3.611491 1.383181 1.460927 2.420913 3.483776 3.498447 2.387550 0.000000 4.462843 5.448634 7.016502 6.639445 3.230127 4.770741 2.549829 1.418677 3.010109 3.886415 4.476474 0.000000 3.207300 5.952888 6.265605 6.062217 3.825347 4.398337 2.554687 3.048799 1.418026 3.183903 4.756883 3.330347 0.000000 3.234747 4.992252 5.985776 4.919154 3.386310 3.765724 2.590506 1.416189 3.799240 2.923641 4.000952 2.444986 4.078025 0.000000 4.169090 4.654650 5.419465 6.131007 2.862057 3.977426 2.581852 3.759315 1.414412 3.476078 3.737929 3.974793 2.446409 5.054914 0.000000 2.971761 3.020008 1.376301 1.245440 3.640658 1.435283 3.790391 4.810000 4.711956 2.517711 2.560386 6.136269 5.539256 4.805645 5.184451 0.000000 5.480443 6.510298 8.176341 7.570766 4.464649 5.910898 3.856330 2.456862 4.384643 5.033297 5.625635 1.411086 4.493037 2.825745 5.361601 7.207178 0.000000 4.368259 7.024829 7.190294 7.177149 4.968233 5.559964 3.857859 4.401341 2.451886 4.438759 5.886674 4.442854 1.410403 5.460884 2.823302 6.618417 5.523599 0.000000 4.534661 6.137928 7.313885 6.119978 4.581109 5.136084 3.882870 2.453165 4.957749 4.332998 5.258419 2.819893 5.067906 1.412972 6.203979 6.116498 2.443581 6.366718 0.000000 5.121224 5.970522 6.474372 7.242258 4.274960 5.239746 3.879114 4.921162 2.452433 4.658015 5.104436 4.942831 2.824162 6.225802 1.414142 6.331702 6.248160 2.443984 7.303651 0.000000 5.514150 6.814125 8.309819 7.351990 5.025807 6.066432 4.382337 2.840422 5.200243 5.217094 5.958756 2.448018 5.247815 2.451714 6.337479 7.202714 1.414284 6.401193 1.412973 7.319708 0.000000 5.208616 7.038661 7.289784 7.712491 5.154147 5.920856 4.381646 5.185104 2.837205 5.055447 6.037127 5.142173 2.450508 6.399609 2.450708 6.972476 6.321879 1.415182 7.377708 1.412623 7.351254 0.000000 5.224113 4.121768 1.501187 2.788347 5.593775 3.682548 6.034549 7.176617 6.749046 4.866425 4.305552 8.444532 7.632638 7.208650 6.862771 2.434841 9.553876 8.514643 8.484373 7.840305 9.575375 8.616121 0.000000 6.428924 4.544392 2.421787 4.270796 6.264533 4.697352 6.910122 8.171236 7.469846 5.942015 4.985371 9.333894 8.459263 8.375773 7.303816 3.697946 10.511138 9.211980 9.673956 8.172396 10.667892 9.088799 1.523263 0.000000 4.514991 2.678755 4.934954 5.498675 1.019325 3.221433 2.202633 2.777144 3.030677 3.328078 2.092801 3.113193 4.333578 3.762667 3.167910 4.557355 4.243202 5.393917 4.743080 4.513668 4.945054 5.472106 6.378541 6.927985 0.000000 4.890729 5.574145 7.211144 7.142985 3.274394 5.072059 2.735753 2.181177 2.701238 4.240865 4.637344 1.096497 3.100800 3.439113 3.357608 6.491071 2.174753 3.975717 3.916171 4.176445 3.439743 4.442980 8.688961 9.439533 3.021739 0.000000 2.887271 6.292520 6.511486 5.902330 4.183383 4.519483 2.739221 2.795890 2.178378 3.146053 5.054394 3.203479 1.095030 3.513956 3.437515 5.587895 4.152967 2.177329 4.391262 3.919136 4.669390 3.443216 7.819665 8.805317 4.739571 3.306218 0.000000 2.682549 4.762588 5.319679 3.968251 3.554798 3.249717 2.816423 2.185935 4.118626 2.531914 3.797518 3.443363 4.424551 1.095211 5.362842 4.042730 3.920754 5.820583 2.170038 6.564936 3.437681 6.761924 6.421604 7.687861 4.139915 4.352290 3.837613 0.000000 4.576490 3.896943 4.987041 6.029255 2.468484 3.767220 2.787921 4.053632 2.176579 3.656677 3.195584 4.318326 3.438996 5.312212 1.095026 4.949213 5.698818 3.918227 6.485042 2.178883 6.652371 3.441954 6.431207 6.724841 2.640737 3.728156 4.342086 5.573403 0.000000 6.471811 7.310275 9.118469 8.627565 5.243222 6.874540 4.722680 3.446917 5.033033 6.009087 6.480013 2.174411 5.080064 3.921255 5.850138 8.209829 1.095526 5.916053 3.438167 6.585460 2.180459 6.617794 10.525462 11.418430 4.876240 2.499961 4.836821 5.016249 6.194513 0.000000 4.894519 8.020523 8.034395 7.815403 5.945620 6.402230 4.726020 5.067332 3.442036 5.185423 6.849801 5.056815 2.172193 5.977465 3.918744 7.386405 5.958833 1.095482 6.752105 3.438159 6.751498 2.180793 9.301171 10.062263 6.385634 4.678135 2.502849 6.331991 5.013624 6.295839 0.000000 5.003512 6.714254 7.707063 6.254245 5.419789 5.660732 4.761476 3.442329 5.903658 4.944220 5.907143 3.915242 5.964504 2.173899 7.180092 6.447075 3.437802 7.267669 1.095389 8.294991 2.178467 8.337458 8.745800 10.017258 5.637219 5.011453 5.196793 2.489653 7.444186 4.345961 7.586550 0.000000 6.055381 6.320543 6.867306 7.921875 4.892864 5.902189 4.755854 5.854827 3.442112 5.516696 5.623092 5.821804 3.919814 7.183984 2.175830 6.925265 7.116569 3.439120 8.267011 1.095667 8.244013 2.179233 8.179852 8.313989 5.024543 4.977217 5.014771 7.515064 2.504088 7.381378 4.346986 9.271579 0.000000 6.522157 7.785982 9.329594 8.283462 6.078792 7.110560 5.477611 3.935951 6.263324 6.281090 6.988505 3.441472 6.235528 3.444382 7.383789 8.201969 2.181605 7.322022 2.180244 8.319723 1.095532 8.296033 10.559120 11.672987 5.935915 4.345006 5.612411 4.340230 7.701051 2.514855 7.586800 2.512123 9.234459 0.000000 6.186870 8.041999 8.194027 8.676281 6.219791 6.954478 5.477252 6.246172 3.932862 6.107706 7.078744 6.120031 3.443258 7.450002 3.444179 7.945834 7.229985 2.182464 8.382152 2.180157 8.292442 1.095658 9.468053 9.863493 6.501302 5.370801 4.348544 7.819180 4.347717 7.430936 2.515039 9.338131 2.513475 9.194976 0.000000 5.545571 4.218993 2.119145 2.732032 5.856240 3.953278 6.346839 7.313851 7.264392 5.176222 4.517831 8.609996 8.160904 7.164225 7.503287 2.663931 9.608491 9.159995 8.341432 8.587251 9.492659 9.360535 1.104848 2.201152 6.592782 8.965478 8.244219 6.319540 7.050704 10.606593 9.938026 8.489201 8.983036 10.418389 10.266675 0.000000 5.093366 4.977566 2.119602 2.728745 6.125731 4.040656 6.324148 7.461841 6.926483 4.996686 4.941334 8.776012 7.635315 7.442056 7.121819 2.705547 9.887842 8.449328 8.727865 7.996787 9.870393 8.622680 1.104582 2.204219 6.998582 9.041573 7.760627 6.590185 6.840508 10.883997 9.140802 8.948035 8.386712 10.854873 9.426869 1.794174 0.000000 7.305924 5.549923 3.395318 4.921484 7.333367 5.683350 7.952679 9.177690 8.530614 6.910192 6.030713 10.373703 9.475641 9.297376 8.386966 4.560470 11.523838 10.216480 10.569048 9.224441 11.616193 10.108124 2.161141 1.105202 7.997540 10.513761 9.782973 8.548053 7.823549 12.451220 11.032731 10.841485 9.350942 12.601787 10.856428 2.548618 2.558738 0.000000 6.411989 4.827196 2.679437 4.688530 6.287823 4.834685 6.863180 8.239911 7.195960 5.956010 5.135027 9.345790 8.145103 8.595621 6.885802 3.994975 10.601369 8.750295 9.949377 7.600916 10.877046 8.508945 2.177424 1.103109 6.964029 9.342550 8.590162 7.971787 6.340617 11.470093 9.594247 10.380280 7.657969 11.919217 9.203005 3.114789 2.547834 1.790934 0.000000 6.760425 4.022895 2.664576 4.680221 6.005945 4.744395 6.864632 8.087348 7.501668 6.089605 4.710069 9.170589 8.620155 8.339189 7.259230 3.952943 10.322402 9.418780 9.595635 8.199896 10.517853 9.236193 2.173868 1.102707 6.536578 9.248736 9.010513 7.733796 6.546360 11.187918 10.337485 9.972320 8.287264 11.505905 10.042222 2.546389 3.113935 1.792787 1.790066 0.000000 C18H16N2O4 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 0 0 0 308.20359999999977 AuxInfo=1/0/N:24,23,21,22,17,19,18,20,12,14,13,15,8,9,10,11,16,7,5,6,1,2,4,3/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:40O1O1OO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s1s6s7;s2s5s6;s8;s9;s8;s9;s3s4s6;s12;s13;s14;s15;s17s19;s18s20;s3;s23;s5;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3309463 0.1715251 0.1355453 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= 15576 NPrTT= 80752 LenC2= 13388 LenP2D= 42248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 7.80D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 261 262 262 262 262 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1103.99068623709 -1103.29954041648 0.691145820610 -1104.15883105755 -0.859290641062 -1104.53249804551 -0.373666987963 -1104.53752531193 -0.005027266418 -1104.54692315076 -0.009397838829 -1104.54824004565 -0.001316894891 -1104.54840479550 -0.000164749855 -1104.54844169642 -0.000036900916 -1104.54844905068 -0.000007354261 -1104.54842733471 0.000021715972 -1104.54843144786 -0.000004113156 -1104.54842967638 0.000001771478 -1104.54843216978 -0.000002493392 -1104.54843232123 -0.000000151453 -1104.54843232923 -0.000000007999 -1104.54843232954 -0.000000000307 -1104.54843232960 -0.000000000062 -1104.54843232963 -0.000000000031 -1104.54843233 19 1.099283073551e+03 -6.584625732103e+03 2.376881863778e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244294 IEndB= 244294 NGot= 402653184 MDV= 402499787 LenX= 402499787 LenY= 402425362 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652508 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 3.72D+02 5.91D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 1.32D+02 2.64D+00. 120 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 5.66D-01 5.01D-02. 120 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 5.11D-04 1.31D-03. 95 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 1.14D-07 2.09D-05. 22 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.81D-11 3.60D-07. 3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 4.48D-15 4.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 600 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.041 -0.286 223.726 12.250 15.897 170.855 403.374 -12.762 397.721 42.903 59.786 377.384 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6421.400S 2017-04-20T10:55:12.000+02:00 -18.81971 -18.77665 -18.77559 -18.76201 -14.07672 -14.05116 -10.07236 -10.05574 -10.03932 -9.99478 -9.96502 -9.93738 -9.93235 -9.92096 -9.92052 -9.92005 -9.91963 -9.91910 -9.91695 -9.91644 -9.91594 -9.91490 -9.91346 -9.89794 -1.03726 -0.99907 -0.98166 -0.95144 -0.91470 -0.85741 -0.79564 -0.78623 -0.73296 -0.71579 -0.69072 -0.68774 -0.68348 -0.66162 -0.63816 -0.59865 -0.57387 -0.56356 -0.55916 -0.55232 -0.53603 -0.51728 -0.49387 -0.48789 -0.48349 -0.46859 -0.44873 -0.43821 -0.43501 -0.42222 -0.41050 -0.40928 -0.40622 -0.39774 -0.39109 -0.38781 -0.38678 -0.38055 -0.38001 -0.37222 -0.36842 -0.36034 -0.35470 -0.33867 -0.33154 -0.32603 -0.32493 -0.31873 -0.31756 -0.31182 -0.30978 -0.27352 -0.26653 -0.25561 -0.25247 -0.24487 -0.24186 -0.23699 -0.23588 -0.22989 -0.22584 -0.08359 -0.06347 -0.05549 -0.05452 -0.04430 -0.04292 0.00120 0.03622 0.05405 0.06936 0.07922 0.08292 0.08635 0.09266 0.09976 0.10577 0.12071 0.12205 0.12335 0.12434 0.13278 0.13562 0.13913 0.14254 0.14989 0.15201 0.15668 0.16234 0.16570 0.16698 0.18483 0.18580 0.19026 0.19351 0.19689 0.20899 0.21424 0.21951 0.22717 0.23671 0.24050 0.24186 0.25044 0.25540 0.26263 0.26570 0.26690 0.27051 0.27244 0.27541 0.28429 0.28846 0.29277 0.29804 0.30829 0.32319 0.32851 0.33179 0.33545 0.33986 0.34102 0.34945 0.35040 0.35383 0.35639 0.36093 0.36410 0.37009 0.37836 0.39039 0.39592 0.39954 0.40705 0.41053 0.42187 0.42368 0.42917 0.43349 0.43981 0.44733 0.45290 0.46239 0.46664 0.47397 0.48119 0.48917 0.49906 0.50914 0.51887 0.53050 0.54000 0.54909 0.55399 0.57498 0.58292 0.58901 0.60232 0.60697 0.60939 0.62129 0.62811 0.63540 0.66090 0.66407 0.67656 0.69186 0.69894 0.70710 0.71264 0.74174 0.75873 0.76722 0.78380 0.79322 0.79980 0.80991 0.82148 0.84687 0.85198 0.85925 0.87062 0.88967 0.89703 0.90242 0.90996 0.91422 0.93558 0.93694 0.94263 0.94296 0.96498 0.97057 0.97435 0.99876 1.01025 1.02085 1.03304 1.05748 1.06319 1.06876 1.08074 1.08661 1.09413 1.11572 1.12968 1.14296 1.17056 1.18876 1.21680 1.26118 1.28082 1.28694 1.34265 1.37562 1.39931 1.45538 1.50225 1.50602 1.52486 1.63536 1.67368 1.71401 1.74734 22.26958 22.36358 22.37875 22.39190 22.47675 22.48449 22.54202 22.54648 22.55144 22.57216 22.61357 22.63739 22.65347 22.67026 22.68299 22.73568 22.76632 22.77249 31.47082 31.52583 41.48915 41.51953 41.53177 41.55318 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 38 39 40 O O O O N N C C C 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 -0.157052 -0.202071 -0.236989 -0.199035 -0.447142 -0.301782 -0.041414 0.440553 0.412072 0.120474 0.198040 -0.384927 -0.331792 -0.386516 -0.411091 0.298407 -0.236610 -0.236057 -0.236354 -0.224834 -0.240361 -0.241499 -0.210380 -0.670748 0.340769 0.256796 0.263084 0.258177 0.259047 0.231174 0.230301 0.233530 0.229451 0.234361 0.231834 0.235829 0.235042 0.211665 0.231787 0.244263 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N N C C C C C C C C C C C C C C C C C C -0.157052 -0.202071 -0.236989 -0.199035 -0.106373 -0.301782 -0.041414 0.440553 0.412072 0.120474 0.198040 -0.128131 -0.068708 -0.128339 -0.152045 0.298407 -0.005436 -0.005756 -0.002824 0.004617 -0.006000 -0.009665 0.260490 0.016967 0.00000 -8.22405701e-01 5.72289999e-01 7.59682823e-01 2.50041071e+02 -2.85615178e-01 2.23726464e+02 1.22495961e+01 1.58971525e+01 1.70855110e+02 -8.1173 -2.4688 -0.0007 -0.0002 0.0002 2.3003 18.5386 27.0846 31.4683 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 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|A|A|A|A|A|A|A|A|A 18.5281 26.7688 31.3088 39.4468 56.5548 63.1215 66.6591 74.1030 98.7236 118.8087 140.7852 189.0427 215.2313 226.0893 233.1897 246.2132 257.8583 294.5438 303.0251 312.5136 339.6760 352.9320 399.5240 402.9530 440.2178 471.2652 499.3286 512.1721 543.0495 588.7481 605.0830 615.0114 615.7029 651.5379 668.6330 683.4898 700.5110 702.8473 706.3915 731.0501 751.6415 770.9708 780.6860 800.7848 807.1291 852.9847 857.5543 867.9575 905.4861 928.6096 932.9563 979.6999 982.2727 987.7966 990.3713 994.3458 999.7691 1000.7776 1022.1321 1028.1985 1031.1804 1070.1768 1077.1832 1090.1559 1106.8822 1115.3835 1135.9435 1142.4036 1173.0820 1175.9590 1180.6729 1191.5205 1199.0726 1207.1365 1229.9754 1253.3630 1297.7109 1316.3582 1328.5749 1357.7295 1360.2091 1378.0677 1382.8588 1402.3644 1435.1840 1438.1752 1461.5470 1473.2496 1478.8984 1482.9353 1485.9609 1590.6543 1594.1315 1608.3538 1610.6946 1626.8238 1689.5226 1732.4701 2999.3991 3014.7090 3076.0934 3096.1260 3113.9355 3123.9885 3127.5610 3132.8287 3136.4057 3143.5789 3147.7361 3153.8663 3156.0282 3168.0601 3168.2770 3591.6669 4.7219 3.7233 3.6826 4.1697 5.4594 5.5624 3.8873 3.9030 4.2315 4.8687 8.7395 3.2596 3.6676 5.5532 2.9433 5.1412 2.3482 6.7199 6.8150 5.2882 5.7059 4.2328 2.8018 2.8288 5.7574 5.0433 3.8670 1.8128 2.2037 6.7557 10.1659 6.3770 6.3967 7.5195 7.0231 7.2786 3.6502 2.1164 1.7361 5.2151 9.4306 2.0286 2.1967 1.1843 3.3490 1.2498 1.2533 5.3942 4.3542 1.4881 1.6380 1.4018 1.4352 4.2926 6.0050 4.1795 1.3382 1.4079 2.6338 2.2272 2.3188 2.5498 5.7934 1.6336 2.8212 2.3020 1.4672 6.0591 1.1069 1.0552 2.1076 1.3514 1.2204 3.2985 6.1834 1.1339 9.5340 1.3407 1.3393 1.4735 1.5531 6.5369 9.4600 1.2627 2.2210 2.2275 1.0392 1.0661 2.2061 2.1589 1.0660 6.0525 6.3117 6.0114 5.9745 11.8822 12.1580 10.8489 1.0360 1.0580 1.1071 1.0985 1.1029 1.0865 1.0848 1.0873 1.0879 1.0917 1.0922 1.0961 1.0963 1.1015 1.1014 1.0796 0.0010 0.0016 0.0021 0.0038 0.0103 0.0131 0.0102 0.0126 0.0243 0.0405 0.1021 0.0686 0.1001 0.1672 0.0943 0.1836 0.0920 0.3435 0.3687 0.3043 0.3879 0.3106 0.2635 0.2706 0.6574 0.6599 0.5681 0.2802 0.3829 1.3797 2.1929 1.4211 1.4287 1.8807 1.8499 2.0034 1.0554 0.6160 0.5104 1.6421 3.1391 0.7104 0.7888 0.4475 1.2854 0.5358 0.5431 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