Gaussian 09 GINC-KIMIK2075 CBGUSER 000212729 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 242.17199999999985 1 1 AuxInfo=1/0/N:19,17,18,14,15,7,8,9,10,11,16,12,13,6,5,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,13.3,15.2/rA:37ONNNN2NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;;s2;s2;s3s7;s3s8;s2;s11;s4s6;s12;s12;s1s13;s14;s15;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s6;s6;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11839.inp" -scrdir="/scratch/" chk=000212729.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000212729 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 14 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 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 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 1 1 2 2 2 3 3 3 4 4 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19 5 16 7 8 11 4 9 10 5 13 13 35 36 9 20 21 10 22 23 24 25 26 27 12 28 29 14 15 16 17 30 18 31 32 19 33 19 34 37 1.3343 1.4015 1.4953 1.4963 1.5011 1.4152 1.5112 1.5132 1.3271 1.4558 1.3685 1.0181 1.0197 1.5431 1.1194 1.1112 1.5441 1.1119 1.1161 1.1116 1.1166 1.1164 1.1115 1.5104 1.1181 1.1128 1.4026 1.4021 1.3924 1.3972 1.0896 1.398 1.0882 1.077 1.3988 1.09 1.3985 1.0902 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 7 8 4 4 9 3 3 5 1 13 13 35 2 2 2 9 9 20 2 2 2 10 10 22 3 3 3 7 7 24 3 3 3 8 8 26 2 2 2 12 12 28 11 11 14 4 4 6 12 12 17 12 12 18 1 1 13 14 14 19 15 15 19 17 17 18 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 16 8 11 11 9 10 10 5 13 13 4 35 36 36 9 20 21 20 21 21 10 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 12 28 29 28 29 29 14 15 15 6 16 16 17 30 30 18 31 31 13 32 32 19 33 33 19 34 34 18 37 37 108.5866 109.2134 112.3504 111.3132 111.8568 110.806 111.428 128.7879 121.2546 109.9444 109.5993 117.9763 118.6462 115.2962 108.2582 108.5546 113.9559 108.3447 110.8183 106.7522 108.1701 113.9642 108.82 110.5516 108.2861 106.9017 107.2752 109.3558 112.8397 110.0479 109.3381 107.9776 107.4638 112.4947 109.4417 109.3717 110.0211 108.0424 110.486 107.3091 112.8799 108.6424 110.9176 106.373 120.0856 119.9707 119.9326 123.9912 102.8896 132.7847 119.9365 119.8227 120.2407 119.8584 120.5846 119.5522 108.9688 114.7378 136.2925 120.1499 119.9286 119.9199 120.2094 119.8591 119.9307 119.9126 120.0476 120.0387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 5 5 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 9 9 10 10 4 4 4 10 10 10 4 4 4 9 9 9 3 13 3 3 5 5 35 35 36 36 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 2 2 28 28 29 29 11 11 15 15 11 11 14 14 4 4 6 6 12 12 30 30 12 12 31 31 14 14 33 33 15 15 34 34 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 5 16 16 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 4 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 5 5 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 4 13 32 9 20 21 9 20 21 10 22 23 10 22 23 12 28 29 12 28 29 5 13 5 13 7 24 25 7 24 25 8 26 27 8 26 27 1 1 6 16 6 16 4 16 4 16 3 24 25 3 24 25 3 24 25 3 26 27 3 26 27 3 26 27 14 15 14 15 14 15 17 30 17 30 18 31 18 31 1 32 1 32 19 33 19 33 19 34 19 34 18 37 18 37 17 37 17 37 -1.0284 0.5568 -179.1485 -64.8132 177.7786 58.9736 171.1684 53.7603 -65.0447 64.5353 -58.8461 -178.0299 -170.8378 65.7808 -53.4029 -59.9038 -178.1888 64.9398 177.2522 58.9672 -57.9041 45.6919 -132.8506 -79.3032 102.1543 174.9711 55.6467 -64.5468 -60.3792 -179.7036 60.103 -174.481 65.0788 -55.0314 60.282 -60.1582 179.7316 -177.5741 1.1004 -7.8172 178.0764 173.3913 -0.7151 165.7208 -22.1178 18.4233 -169.4153 61.0885 179.9676 -61.5907 178.6312 -62.4896 55.952 -64.5638 54.3153 172.757 -60.6861 61.7101 -179.7649 64.7354 -172.8685 -54.3434 -178.4636 -56.0674 62.4576 -58.8823 122.3331 58.5849 -120.1998 175.164 -3.6206 -178.7406 1.2063 0.0446 179.9914 178.5592 -0.6363 -0.2273 -179.4228 0.0879 179.7005 -173.2507 6.3619 0.1019 179.6451 -179.8447 -0.3016 0.2647 -179.4194 179.4685 -0.2156 -0.0653 179.5529 -179.6085 0.0097 -0.1186 -179.7368 179.5653 -0.053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 222 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= 11325 NPrTT= 57744 LenC2= 9796 LenP2D= 31602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 9.94D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00234 0.00379 0.00499 0.00649 0.00745 0.00819 0.01178 0.01306 0.01468 0.01509 0.01894 0.01972 0.02049 0.02066 0.02086 0.02091 0.02104 0.02107 0.02111 0.02112 0.02116 0.02202 0.02609 0.03149 0.04196 0.04497 0.04638 0.04791 0.04841 0.05342 0.05600 0.06112 0.06250 0.06423 0.07303 0.08503 0.08520 0.08675 0.08726 0.08803 0.09447 0.09937 0.12307 0.13223 0.14213 0.14600 0.15600 0.15921 0.15991 0.16000 0.16000 0.16002 0.16028 0.16070 0.16881 0.19053 0.20756 0.21997 0.22002 0.22205 0.23267 0.23664 0.24082 0.24805 0.25048 0.26988 0.27620 0.28367 0.29943 0.30644 0.31552 0.31690 0.31792 0.31931 0.31957 0.32139 0.32261 0.32356 0.32392 0.32431 0.32446 0.32481 0.32551 0.33021 0.34795 0.34812 0.34841 0.34897 0.35067 0.36324 0.37497 0.40401 0.41664 0.41681 0.42127 0.44261 0.44588 0.45360 0.45760 0.45887 0.46231 0.48942 0.52092 0.52273 0.56860 RFO step: Lambda=-2.63258818D-07. 1 2 0.00076515 0.00000036 0.00000380 0.00000379 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 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 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 2.67462 2.63830 2.79194 2.78355 2.81861 2.64406 2.84799 2.86705 2.61493 2.66864 2.56785 1.92381 1.93043 2.90168 2.08542 2.11378 2.90539 2.11804 2.08763 2.08475 2.09250 2.09504 2.08616 2.87869 2.09377 2.11053 2.68141 2.67605 2.63897 2.66787 2.07171 2.67292 2.07361 2.05203 2.67520 2.07033 2.67045 2.06969 2.06967 1.93499 1.93728 1.99041 1.98223 1.99053 1.96779 1.96788 2.13989 2.15315 1.98731 1.79108 2.10857 2.08298 2.07279 1.91958 1.90067 1.95767 1.88836 1.91398 1.88191 1.91871 1.96476 1.90893 1.90335 1.88648 1.87968 1.87559 1.88991 1.92872 1.94020 1.91684 1.91227 1.88149 1.90161 1.90830 1.92290 1.93676 1.91219 1.96563 1.85834 1.94481 1.91614 1.91038 1.86514 2.10302 2.10078 2.07876 2.12343 1.81777 2.34159 2.10202 2.08009 2.10108 2.10396 2.09041 2.08879 1.89334 2.03968 2.34863 2.09705 2.09345 2.09264 2.09513 2.09268 2.09537 2.08942 2.09705 2.09671 -0.01437 0.02310 3.11377 -1.08075 3.13588 1.05429 2.93677 0.87022 -1.21138 1.07012 -1.05555 3.13883 -2.94309 1.21443 -0.87438 -1.09433 3.08789 1.06029 2.94580 0.84483 -1.18276 0.43583 -2.61986 -1.83768 1.38981 2.99624 0.89887 -1.19567 -1.01347 -3.11085 1.07780 -2.99085 1.20571 -0.88371 1.00738 -1.07924 3.11452 -3.06248 0.00067 -0.04008 3.07525 -3.10256 0.01277 -3.10444 0.07266 0.24709 -2.85900 1.01906 3.08423 -1.07976 3.09318 -1.12484 0.99436 -1.14163 0.92354 3.04274 -1.00162 1.07145 -3.09083 1.16024 -3.04988 -0.92897 -3.08411 -1.01104 1.10987 -0.86409 2.31550 1.20330 -1.90029 -3.03774 0.14185 -3.10406 0.03714 0.00001 3.14121 3.09892 -0.03439 -0.00520 -3.13851 -0.02103 -3.09884 3.08940 0.01159 0.00432 3.13580 -3.13687 -0.00539 0.00605 -3.13554 3.13937 -0.00222 -0.00349 3.13461 -3.13497 0.00313 -0.00167 -3.13977 3.13992 0.00182 0.00021 -0.00006 0.00000 0.00002 0.00003 -0.00005 0.00001 0.00003 0.00007 0.00013 0.00009 0.00000 0.00000 0.00003 0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00004 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00006 -0.00004 -0.00002 -0.00003 0.00002 -0.00004 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00006 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 0.00003 -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 0.00012 -0.00014 -0.00009 -0.00007 -0.00006 0.00007 0.00010 -0.00001 0.00024 -0.00016 -0.00008 -0.00004 0.00000 -0.00001 0.00003 0.00000 0.00004 -0.00001 0.00002 0.00000 0.00000 0.00003 0.00002 -0.00005 0.00001 -0.00001 -0.00002 -0.00002 0.00007 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00006 0.00015 0.00014 0.00018 -0.00007 -0.00019 -0.00005 0.00017 -0.00018 0.00004 -0.00013 0.00013 -0.00010 0.00025 0.00001 0.00004 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00002 0.00003 -0.00008 0.00004 -0.00001 -0.00006 -0.00001 0.00007 -0.00005 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0.00000 -0.00003 0.00001 0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00042 -0.00073 -0.00090 0.00000 -0.00011 0.00006 0.00015 0.00004 0.00021 0.00002 -0.00010 0.00000 -0.00020 -0.00033 -0.00023 -0.00120 -0.00115 -0.00093 -0.00100 -0.00096 -0.00073 0.00046 0.00003 -0.00006 -0.00049 -0.00028 -0.00038 -0.00013 0.00038 0.00027 0.00053 0.00028 0.00029 0.00052 -0.00033 -0.00031 -0.00009 -0.00035 0.00004 0.00054 -0.00007 0.00014 -0.00046 0.00028 0.00110 0.00034 0.00116 -0.00011 -0.00003 -0.00003 -0.00020 -0.00012 -0.00012 -0.00021 -0.00013 -0.00013 0.00008 -0.00005 -0.00021 0.00026 0.00013 -0.00004 0.00024 0.00011 -0.00006 0.00181 0.00206 0.00179 0.00204 0.00162 0.00187 0.00012 0.00021 -0.00013 -0.00004 -0.00011 -0.00024 0.00013 0.00000 0.00070 0.00092 -0.00002 0.00020 0.00009 0.00007 0.00000 -0.00002 -0.00010 -0.00005 0.00003 0.00008 -0.00005 -0.00003 -0.00004 -0.00002 0.00006 0.00004 0.00001 -0.00001 0.00060 -0.00020 -0.00008 -0.00003 0.00008 -0.00016 0.00006 0.00010 0.00029 0.00021 0.00015 -0.00003 0.00002 0.00010 0.00006 0.00000 0.00008 0.00004 0.00001 0.00003 0.00000 -0.00002 0.00006 0.00003 0.00003 -0.00001 -0.00008 -0.00003 0.00001 -0.00003 -0.00004 -0.00003 -0.00004 0.00000 -0.00006 -0.00002 -0.00007 -0.00002 -0.00001 -0.00004 0.00010 0.00001 0.00020 0.00014 0.00012 -0.00003 0.00025 -0.00018 -0.00002 -0.00012 0.00025 -0.00031 0.00042 0.00007 -0.00013 0.00006 0.00014 -0.00003 -0.00011 0.00002 0.00014 -0.00013 -0.00006 0.00009 -0.00006 0.00008 -0.00002 -0.00014 -0.00002 0.00013 -0.00004 0.00009 -0.00007 0.00003 0.00006 -0.00001 -0.00010 0.00014 -0.00004 -0.00003 -0.00003 0.00009 -0.00015 0.00002 -0.00002 -0.00001 -0.00013 0.00001 0.00009 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00021 -0.00020 0.00002 0.00002 0.00000 -0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00066 -0.00144 -0.00093 0.00015 0.00001 0.00019 -0.00023 -0.00036 -0.00018 -0.00012 -0.00016 -0.00008 0.00015 0.00012 0.00019 -0.00061 -0.00063 -0.00040 -0.00094 -0.00096 -0.00073 0.00151 0.00068 0.00131 0.00048 -0.00008 -0.00009 0.00005 0.00019 0.00018 0.00032 0.00015 0.00006 0.00021 -0.00013 -0.00022 -0.00008 -0.00039 0.00035 0.00044 -0.00043 -0.00033 -0.00120 0.00040 0.00158 -0.00162 -0.00044 -0.00016 -0.00014 -0.00011 -0.00019 -0.00017 -0.00015 -0.00025 -0.00024 -0.00021 0.00009 0.00010 0.00001 0.00023 0.00025 0.00015 0.00018 0.00019 0.00010 0.00077 0.00087 0.00078 0.00088 0.00063 0.00074 0.00002 0.00010 -0.00008 0.00000 0.00000 -0.00008 0.00010 0.00002 0.00154 0.00091 0.00050 -0.00013 0.00005 0.00004 -0.00003 -0.00004 -0.00009 -0.00003 0.00000 0.00005 -0.00003 -0.00002 -0.00002 -0.00001 0.00005 0.00004 0.00000 -0.00002 2.67522 2.63810 2.79186 2.78353 2.81869 2.64390 2.84805 2.86716 2.61522 2.66886 2.56800 1.92378 1.93045 2.90178 2.08548 2.11378 2.90546 2.11808 2.08764 2.08478 2.09250 2.09502 2.08622 2.87872 2.09379 2.11052 2.68133 2.67601 2.63898 2.66784 2.07168 2.67289 2.07357 2.05203 2.67513 2.07031 2.67039 2.06968 2.06966 1.93494 1.93738 1.99042 1.98243 1.99067 1.96791 1.96785 2.14014 2.15297 1.98729 1.79096 2.10882 2.08266 2.07320 1.91965 1.90054 1.95773 1.88850 1.91395 1.88180 1.91872 1.96490 1.90880 1.90329 1.88657 1.87962 1.87568 1.88988 1.92858 1.94018 1.91697 1.91223 1.88158 1.90155 1.90833 1.92296 1.93674 1.91209 1.96578 1.85830 1.94478 1.91611 1.91047 1.86499 2.10305 2.10077 2.07876 2.12330 1.81778 2.34168 2.10201 2.08007 2.10110 2.10396 2.09042 2.08878 1.89355 2.03947 2.34865 2.09708 2.09345 2.09261 2.09513 2.09270 2.09535 2.08941 2.09705 2.09672 -0.01370 0.02166 3.11284 -1.08060 3.13590 1.05448 2.93654 0.86985 -1.21156 1.06999 -1.05571 3.13875 -2.94294 1.21455 -0.87418 -1.09494 3.08726 1.05988 2.94486 0.84387 -1.18350 0.43734 -2.61918 -1.83637 1.39030 2.99616 0.89878 -1.19562 -1.01328 -3.11067 1.07812 -2.99070 1.20577 -0.88350 1.00725 -1.07946 3.11445 -3.06288 0.00103 -0.03963 3.07482 -3.10289 0.01157 -3.10404 0.07424 0.24547 -2.85943 1.01891 3.08409 -1.07987 3.09300 -1.12501 0.99422 -1.14188 0.92330 3.04253 -1.00153 1.07155 -3.09082 1.16047 -3.04963 -0.92882 -3.08393 -1.01085 1.10997 -0.86332 2.31637 1.20409 -1.89941 -3.03711 0.14259 -3.10404 0.03724 -0.00007 3.14121 3.09893 -0.03448 -0.00509 -3.13850 -0.01949 -3.09793 3.08990 0.01146 0.00437 3.13585 -3.13690 -0.00543 0.00596 -3.13557 3.13937 -0.00216 -0.00352 3.13459 -3.13500 0.00311 -0.00161 -3.13973 3.13992 0.00181 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000209 0.000025 0.003009 0.000765 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.143573e-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 1 1 2 2 2 3 3 3 4 4 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19 5 16 7 8 11 4 9 10 5 13 13 35 36 9 20 21 10 22 23 24 25 26 27 12 28 29 14 15 16 17 30 18 31 32 19 33 19 34 37 1.4153 1.3961 1.4774 1.473 1.4915 1.3992 1.5071 1.5172 1.3838 1.4122 1.3589 1.018 1.0215 1.5355 1.1036 1.1186 1.5375 1.1208 1.1047 1.1032 1.1073 1.1086 1.1039 1.5233 1.108 1.1168 1.4189 1.4161 1.3965 1.4118 1.0963 1.4145 1.0973 1.0859 1.4157 1.0956 1.4131 1.0952 1.0952 -DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0001|-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 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 5 7 7 8 4 4 9 3 3 5 1 13 13 35 2 2 2 9 9 20 2 2 2 10 10 22 3 3 3 7 7 24 3 3 3 8 8 26 2 2 2 12 12 28 11 11 14 4 4 6 12 12 17 12 12 18 1 1 13 14 14 19 15 15 19 17 17 18 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 16 8 11 11 9 10 10 5 13 13 4 35 36 36 9 20 21 20 21 21 10 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 12 28 29 28 29 29 14 15 15 6 16 16 17 30 30 18 31 31 13 32 32 19 33 33 19 34 34 18 37 37 110.8666 110.9981 114.0419 113.5733 114.0487 112.7461 112.7511 122.6067 123.3663 113.8644 102.6214 120.8123 119.3458 118.762 109.9837 108.9002 112.1665 108.1949 109.6631 107.8254 109.9339 112.5726 109.3735 109.0539 108.0871 107.6978 107.4635 108.2837 110.5075 111.1654 109.8268 109.5649 107.8013 108.9543 109.3378 110.1741 110.9681 109.5605 112.6224 106.475 111.4296 109.787 109.4566 106.8648 120.4943 120.3661 119.1045 121.6634 104.1508 134.1631 120.4369 119.1803 120.3828 120.5478 119.7717 119.6788 108.4806 116.8648 134.5663 120.1523 119.9458 119.8993 120.0423 119.9019 120.0558 119.715 120.1518 120.1328 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 5 5 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 9 9 10 10 4 4 4 10 10 10 4 4 4 9 9 9 3 13 3 3 5 5 35 35 36 36 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 2 2 28 28 29 29 11 11 15 15 11 11 14 14 4 4 6 6 12 12 30 30 12 12 31 31 14 14 33 33 15 15 34 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 5 16 16 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 4 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 5 5 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 4 13 32 9 20 21 9 20 21 10 22 23 10 22 23 12 28 29 12 28 29 5 13 5 13 7 24 25 7 24 25 8 26 27 8 26 27 1 1 6 16 6 16 4 16 4 16 3 24 25 3 24 25 3 24 25 3 26 27 3 26 27 3 26 27 14 15 14 15 14 15 17 30 17 30 18 31 18 31 1 32 1 32 19 33 19 33 19 34 19 34 18 37 18 37 17 37 17 -0.8231 1.3236 178.4059 -61.9223 179.673 60.4064 168.2644 49.8597 -69.4069 61.3132 -60.4785 179.8417 -168.6266 69.5817 -50.098 -62.7005 176.9228 60.75 168.7821 48.4053 -67.7674 24.9711 -150.107 -105.2915 79.6304 171.6721 51.5015 -68.5067 -58.0678 -178.2384 61.7534 -171.3631 69.0821 -50.6329 57.7189 -61.8359 178.4491 -175.4674 0.0385 -2.2963 176.1988 -177.7633 0.7318 -177.8712 4.1632 14.1572 -163.8085 58.388 176.7133 -61.8656 177.2263 -64.4483 56.9727 -65.4104 52.9149 174.336 -57.3885 61.3895 -177.0914 66.4768 -174.7452 -53.2261 -176.7065 -57.9285 63.5906 -49.5086 132.6685 68.9443 -108.8786 -174.0497 8.1274 -177.8494 2.1281 0.0008 179.9783 177.5553 -1.9706 -0.2977 -179.8236 -1.2047 -177.5505 177.0097 0.6639 0.2478 179.6684 -179.7295 -0.3089 0.3465 -179.6533 179.8729 -0.127 -0.1999 179.6 -179.6208 0.1791 -0.0954 -179.8954 179.9044 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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6.068835 6.615598 6.732189 2.533427 2.489598 4.138688 4.938033 0.000000 4.155698 2.736042 2.160255 2.795414 2.741463 4.962129 2.176527 3.332312 1.107303 2.796208 4.058109 4.346502 4.199126 4.117048 5.441544 4.836677 5.065758 6.196393 6.036701 2.466120 3.100126 4.039806 4.133391 1.805915 0.000000 4.430778 2.736141 2.150262 2.765210 3.341608 4.130008 3.319929 2.183707 2.776249 1.108649 4.060897 4.977706 3.725771 4.897445 6.302469 4.612013 6.162923 7.333642 7.276525 4.122255 4.022301 3.102478 2.478987 3.773590 2.595309 0.000000 4.487593 3.429162 2.151689 2.630479 3.759437 2.770818 3.893135 2.190257 3.462678 1.103947 4.651752 5.901266 2.925264 6.188348 7.081409 4.104476 7.539816 8.292853 8.495148 4.933848 4.127623 2.481953 2.525921 4.267292 3.799715 1.807574 0.000000 8.150673 2.095148 4.798682 6.123787 6.873444 6.943268 3.407236 2.604289 4.558366 3.975735 1.107974 2.165846 7.063573 2.919283 3.199784 8.250180 4.220692 4.420749 4.833403 3.681712 3.814304 3.084420 2.297215 5.505177 4.683838 4.109423 4.674106 0.000000 8.126332 2.165476 4.621902 6.020995 6.874506 6.657279 2.790707 2.834587 4.247490 4.276661 1.116846 2.168247 6.890509 3.464879 2.621604 8.141508 4.624375 4.033932 4.853652 3.019582 2.715468 2.768452 3.102900 4.945489 4.723122 4.758112 4.987529 1.786882 0.000000 7.568441 2.788225 4.970656 6.026300 6.178111 7.730290 3.496509 3.955638 4.118266 4.535784 2.749860 2.175351 7.317412 1.096303 3.434702 8.154314 2.181879 3.921560 3.446210 3.180930 4.478447 4.867679 4.011971 4.966138 3.595290 4.085644 5.542200 2.915815 3.821237 0.000000 9.758277 3.968390 6.449364 7.806930 8.432918 8.716163 4.121987 5.053009 5.625505 6.364707 2.755188 2.180045 8.813901 3.440132 1.097307 9.965025 3.920294 2.177554 3.441123 3.670961 4.078274 5.064594 5.327923 6.077136 5.958558 6.690729 7.205603 3.408769 2.357442 4.342310 0.000000 2.120962 7.449876 4.625018 3.295301 3.311398 3.111728 6.956436 6.750571 5.638718 5.362980 8.899815 9.805770 2.292939 9.873953 10.842784 1.085888 10.952220 11.839151 11.891247 7.756906 7.020260 6.804354 7.425930 5.469075 5.908269 5.617862 4.989000 9.282804 9.158343 9.230587 11.002961 0.000000 9.326323 5.063917 7.111175 8.062794 7.944083 9.978906 5.350562 6.385065 5.952251 6.936615 4.729832 3.448116 9.435162 2.176591 3.918559 10.123961 1.095572 3.439062 2.179582 4.589245 6.250197 7.202599 6.492982 6.507787 5.333261 6.449499 7.983622 5.002621 5.594911 2.513153 5.015851 11.189631 0.000000 11.175481 5.793887 8.209861 9.465181 9.799422 10.756045 5.775774 7.111941 7.077367 8.245228 4.727533 3.447884 10.634342 3.920502 2.178249 11.629396 3.440214 1.095235 2.178727 4.940119 5.965956 7.330889 7.373236 7.389403 7.142216 8.343545 9.211609 5.299165 4.711060 5.016777 2.503764 12.688628 4.345860 0.000000 4.139530 6.313555 3.913314 3.344022 4.416674 1.018036 6.067886 5.241398 5.303289 4.279689 7.537692 8.764979 2.073658 9.223877 9.697676 2.856904 10.497487 10.921408 11.287475 7.093062 5.794736 4.872486 5.834840 5.402501 5.966981 5.034607 3.562762 7.814798 7.514153 8.720032 9.600977 3.080049 10.989877 11.696187 0.000000 4.280774 4.675767 2.579486 2.631753 3.977370 1.021542 4.441604 3.657562 3.931259 2.962286 5.840514 7.078780 2.061698 7.638322 7.968106 3.395938 8.925540 9.214447 9.645769 5.497313 4.110524 3.196595 4.379655 4.168372 4.732978 3.926869 2.481197 6.183193 5.772382 7.229927 7.848288 4.074627 9.500004 9.973504 1.755207 0.000000 10.994168 6.212187 8.484327 9.577149 9.597656 11.297443 6.264525 7.635171 7.214664 8.478890 5.459545 3.936898 10.903206 3.443021 3.442488 11.703039 2.182006 2.179543 1.095223 5.314665 6.846991 8.183019 7.832928 7.574847 6.895204 8.253931 9.533326 5.904214 5.927770 4.352044 4.345852 12.775194 2.511897 2.511495 12.298412 10.673760 0.000000 1.0688229 0.1482271 0.1381611 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= 217 217 217 217 217 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 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= 11325 NPrTT= 57744 LenC2= 9767 LenP2D= 31534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.05D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 217 217 217 217 217 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -853.349927643806 -851.937165931842 1.412761711964 -851.848810658618 0.088355273225 -853.341223786962 -1.492413128344 -853.604846776161 -0.263622989200 -853.621517358071 -0.016670581909 -853.661426542348 -0.039909184278 -853.666000497973 -0.004573955625 -853.666491517149 -0.000491019176 -853.666725280964 -0.000233763815 -853.666744191954 -0.000018910990 -853.666752019477 -0.000007827523 -853.666753223174 -0.000001203698 -853.666856088392 -0.000102865218 -853.666856259447 -0.000000171055 -853.666855814108 0.000000445339 -853.666856437603 -0.000000623495 -853.666856452553 -0.000000014950 -853.666856454551 -0.000000001998 -853.666856454643 -0.000000000092 -853.666856454694 -0.000000000051 -853.666856454682 0.000000000012 -853.666856454684 -0.000000000002 -853.666856455 23 8.499999366596e+02 -4.769964741147e+03 1.665926714089e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 402653184 MDV= 73478895 LenX= 73478895 LenY= 73427378 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.27837776e+00 -3.64112065e-01 -1.40480357e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 7 7 7 7 7 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 0.023077347 -0.001861787 -0.013943481 0.005290538 -0.008106322 -0.015199046 -0.004216931 0.006096488 0.012505874 0.042448945 -0.018575495 -0.041289394 -0.066715888 0.018095816 0.048564073 -0.004840159 0.015260187 0.001870452 -0.005935574 0.006671860 0.012353568 -0.004517213 0.002297093 0.013853426 -0.008242340 0.010893025 -0.003835580 0.000581301 -0.015068525 0.001984637 -0.000269961 -0.005850776 0.010782635 0.006246446 -0.009824277 -0.006005782 -0.005474350 -0.007418783 0.005866993 0.003188676 -0.001041652 0.006507992 -0.000174257 -0.001462396 -0.003912400 0.012566181 -0.001720303 -0.006567498 -0.000477178 0.004192086 0.010953134 -0.007791454 0.004176202 -0.009259802 -0.008937831 0.007860054 0.000150266 0.007293575 -0.005877629 0.000887121 0.001757635 -0.003363945 -0.002350660 0.000305843 0.001799369 -0.003741874 0.002003390 0.005964209 -0.002246437 0.001405535 -0.005402025 0.001014768 0.002920122 -0.005654612 -0.004155766 0.000573825 0.004027174 -0.006083530 -0.001546709 0.004131263 -0.001846080 0.004317213 0.003862978 -0.003223097 0.001493069 0.001804211 -0.002257437 0.002692388 -0.001569665 0.002799288 0.001798824 -0.002954471 -0.004689861 0.005881244 -0.000628685 -0.003480407 -0.000794394 0.001456227 0.003372173 -0.002111648 0.001156038 -0.002681458 0.004487889 -0.003262938 0.000765831 -0.005605752 -0.002481539 0.002189146 -0.002678351 0.002381544 0.000348212 0.066715888 0.011687148 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -853.683787845771 -853.683926521158 -0.000138675387 -853.683889055550 0.000037465608 -853.683926885838 -0.000037830288 -853.683917134521 0.000009751317 -853.683930019749 -0.000012885228 -853.684041770873 -0.000111751124 -853.684041952507 -0.000000181633 -853.684041622867 0.000000329639 -853.684042106620 -0.000000483753 -853.684042167240 -0.000000060620 -853.684042174029 -0.000000006788 -853.684042175003 -0.000000000974 -853.684042175072 -0.000000000069 -853.684042175051 0.000000000021 -853.684042175 15 8.496827816304e+02 -4.761893824258e+03 1.662098033839e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 402653184 MDV= 73478895 LenX= 73478895 LenY= 73427378 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 -19.057347 -14.317255 -14.286336 -14.230787 -14.204236 -14.114404 -10.195201 -10.156075 -10.086357 -10.075605 -10.056669 -10.046172 -10.026670 -9.996391 -9.983802 -9.982004 -9.981468 -9.981013 -9.979926 -1.281703 -1.151892 -1.045687 -1.009285 -0.963572 -0.935705 -0.857248 -0.845881 -0.835007 -0.796316 -0.778116 -0.750441 -0.746195 -0.727426 -0.707168 -0.686917 -0.666187 -0.654868 -0.636481 -0.630578 -0.620855 -0.613020 -0.604531 -0.569295 -0.564444 -0.553246 -0.542501 -0.537296 -0.528336 -0.525502 -0.512903 -0.500658 -0.491550 -0.486121 -0.480377 -0.474931 -0.456214 -0.449713 -0.444097 -0.442911 -0.441053 -0.433845 -0.395192 -0.387152 -0.378814 -0.375108 -0.371685 -0.303149 -0.301091 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0.32521 0.05184 0.46539 -0.01359 -0.26108 0.93694 1.03023 -0.65296 1.83188 0.02965 0.91819 -0.05574 0.27523 3.40447 -0.29094 -0.11449 0.20245 -0.03100 0.06481 0.56752 -2.21330 -0.41416 -0.22143 -0.00584 -0.09685 0.02771 -0.00096 -0.01967 0.09994 -0.05918 -0.01098 -0.01037 -0.05888 0.05519 0.02140 -0.03708 -0.00023 -0.00015 0.00033 -0.00247 0.01012 0.00092 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13267 0.85885 0.99194 0.90016 0.95481 1.18974 1.19263 0.17160 0.33817 0.36272 1.15939 0.83090 0.83054 0.74208 0.90288 0.91338 1.19815 0.07959 0.05778 0.37908 1.15954 0.83062 0.84596 0.80570 0.82140 0.96213 1.17043 0.03509 0.07746 0.36428 1.15940 0.83073 0.85931 0.68789 0.97026 1.01773 1.02638 0.14665 0.19482 0.26337 1.16074 0.82923 0.98164 0.91813 0.77874 0.92818 0.90350 0.02498 0.15457 0.18936 1.15898 0.83145 0.81661 0.72793 1.02287 1.07195 1.07709 0.24698 0.32004 0.32771 1.17428 0.81416 0.72962 0.65468 0.90359 0.85033 0.89498 0.09378 0.10051 0.15114 1.17430 0.81420 0.73204 0.63139 0.82784 0.88317 0.93327 0.03562 0.12119 0.19015 1.17434 0.81412 0.73835 0.65494 0.81332 0.84928 0.96970 0.06226 0.10536 0.21964 1.17437 0.81406 0.73816 0.65964 0.92559 0.78220 0.91170 0.13668 0.08292 0.19301 1.17432 0.81412 0.73017 0.69291 0.79397 0.91093 0.93683 0.04417 0.15770 0.24508 1.17439 0.81399 0.75330 0.39958 0.86393 0.81570 0.90772 -0.04250 0.09331 -0.21977 1.17433 0.81444 0.78261 0.15875 0.83183 0.88117 0.86774 -0.06559 0.04573 0.07877 1.17438 0.81403 0.75118 0.55223 0.88594 0.82115 0.90602 0.16311 0.16546 0.13729 1.17440 0.81405 0.75215 0.55759 0.87168 0.82095 0.91704 0.12215 0.20135 0.21021 1.17436 0.81426 0.77693 0.50646 0.96623 0.78760 0.81401 0.09815 0.10460 0.12790 1.17442 0.81414 0.75613 0.52927 0.86347 0.81385 0.92476 0.03491 0.17161 0.14051 1.17442 0.81414 0.75694 0.52559 0.87814 0.80843 0.91469 0.13969 0.14453 0.05818 1.17443 0.81416 0.75719 0.54205 0.88284 0.81981 0.89598 0.14759 0.19779 0.00190 0.50712 0.22105 0.50832 0.27721 0.50793 0.29968 0.51036 0.24303 0.50946 0.23273 0.50753 0.22374 0.50729 0.21828 0.51273 0.23867 0.51168 0.25378 0.51215 0.27493 0.51452 0.23727 0.51561 0.24665 0.49404 0.18221 0.51491 0.24814 0.51450 0.24564 0.47951 0.14743 0.47698 0.14716 0.51419 0.24265 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O N N N N N 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 -0.093297 -0.093783 -0.072612 -0.156546 0.130919 -0.601616 -0.367095 -0.343178 -0.401315 -0.418355 -0.500206 0.440371 0.430224 -0.370794 -0.441578 -0.170507 -0.223062 -0.214760 -0.233748 0.271834 0.214474 0.192392 0.246611 0.257814 0.268734 0.274435 0.248599 0.234540 0.212918 0.248201 0.237742 0.323752 0.236952 0.239863 0.373063 0.375855 0.243161 1.00000 5.21202645e+00 -9.84656395e-01 -1.05837364e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 13.2476 -2.5027 -2.6901 13.7478 -18.6205 -100.8939 -102.1496 -11.7698 -6.4173 4.2373 55.2675 -27.0059 -28.2616 -11.7698 -6.4173 4.2373 382.5395 -25.1998 0.5518 15.5163 12.7240 -53.8585 -0.6580 -9.9550 -5.2856 4.2291 -5281.8386 -861.3708 -546.5425 -368.9790 -227.2174 -15.0384 -132.0729 -135.1642 -104.4591 -1454.5593 -1358.3130 -232.3457 83.9053 -94.7060 -54.3703 0 -853.6840422 9.128E-9 4.887E-5 41.0900413,-20.078243,-21.0117983,-8.7505899,-4.7711123,3.1503535 C01 [X(C13H18N5O1)] 5.0620374 -1.0085522 -1.0220873 @ 0.000282158 -0.000080109 0.000076003 0.000011080 -0.000010281 0.000007980 0.000107145 0.000005434 0.000034723 -0.000207046 0.000039398 -0.000044125 -0.000178803 0.000040918 0.000011784 0.000053694 -0.000071253 -0.000122109 0.000003581 -0.000024435 -0.000007815 -0.000000248 0.000004570 -0.000003892 -0.000000376 -0.000018661 -0.000016067 -0.000035627 0.000007483 -0.000000590 -0.000024151 0.000043979 -0.000019985 -0.000025491 0.000031921 0.000033122 0.000110503 -0.000066450 0.000085516 0.000001988 -0.000002546 -0.000020126 -0.000004256 -0.000005205 0.000002035 -0.000085416 0.000077053 -0.000040529 -0.000009907 0.000004538 -0.000029509 0.000015024 0.000014558 0.000014858 0.000016166 -0.000003883 -0.000003764 -0.000023108 0.000004428 -0.000005774 -0.000001857 0.000016006 0.000001656 0.000007174 -0.000014995 -0.000004457 -0.000016144 -0.000003983 -0.000006596 0.000007336 0.000011265 0.000002444 0.000017280 0.000001729 0.000011665 0.000008074 -0.000009587 -0.000005134 0.000008081 -0.000021259 0.000009637 -0.000009445 -0.000013824 -0.000011762 0.000005643 -0.000002934 0.000004270 -0.000008764 0.000003712 -0.000014509 -0.000001147 0.000018451 0.000009753 -0.000003620 0.000011551 -0.000000820 -0.000000613 0.000003408 -0.000008402 0.000005261 0.000013270 0.000002994 -0.000000915 -0.000015061 0.000022552 -0.000030621 0.000004806 0.000037540 0.000007365 0.000005989 -0.000002569 242.17199999999985 AuxInfo=1/0/N:19,17,18,14,15,7,8,9,10,11,16,12,13,6,5,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,13.3,15.2/rA:37ONNNN2NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;;s2;s2;s3s7;s3s8;s2;s11;s4s6;s12;s12;s1s13;s14;s15;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s6;s6;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000212729 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H18N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.17199999999985 1 1 AuxInfo=1/0/N:19,17,18,14,15,7,8,9,10,11,16,12,13,6,5,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,13.3,15.2/rA:37ONNNN2NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;;s2;s2;s3s7;s3s8;s2;s11;s4s6;s12;s12;s1s13;s14;s15;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s6;s6;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12553.inp" -scrdir="/scratch/" chk=000212729-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 000212729 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 14 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 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 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| 0.000321 0.000086 0.106670 0.028363 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.075444e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1396.4289565959 226 528 226 69 69 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 0 242.17199999999985 AuxInfo=1/0/N:19,17,18,14,15,7,8,9,10,11,16,12,13,6,5,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,13.3,15.2/rA:37ONNNN2NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;;s2;s2;s3s7;s3s8;s2;s11;s4s6;s12;s12;s1s13;s14;s15;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s6;s6;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.208073 0.000000 3.539799 2.848782 0.000000 2.184925 4.196402 1.399177 0.000000 1.415347 4.901682 2.441132 1.383761 0.000000 3.611354 5.351533 2.895415 2.419784 3.615931 0.000000 5.637104 1.477429 2.453166 3.731409 4.330542 5.081500 0.000000 5.850453 1.472992 2.468170 3.732911 4.727524 4.354059 2.431493 0.000000 4.151043 2.468028 1.507089 2.438780 2.820705 4.294200 1.535503 2.916583 0.000000 4.438950 2.465303 1.517181 2.429215 3.411397 3.350240 2.908823 1.537463 2.518270 0.000000 7.694699 1.491542 4.295219 5.667007 6.380666 6.622117 2.490592 2.480259 3.820770 3.815655 0.000000 8.364399 2.508629 5.209252 6.513160 6.976852 7.804561 3.039187 3.825541 4.334214 4.941269 1.523336 0.000000 2.266133 5.263232 2.474956 1.412184 2.343125 1.358850 4.859069 4.507610 3.726105 3.222725 6.676352 7.677726 0.000000 8.231787 3.023318 5.455738 6.609150 6.820395 8.230097 3.544612 4.361840 4.462266 5.164434 2.554932 1.418939 7.892542 0.000000 9.435582 3.685278 6.260812 7.580474 8.061416 8.760915 3.898522 4.952396 5.303067 6.149843 2.550868 1.416104 8.705244 2.444066 0.000000 1.396127 6.388589 3.566930 2.215553 2.315179 2.537869 5.899228 5.751334 4.569695 4.359532 7.848446 8.728567 1.396483 8.788703 9.777803 0.000000 9.188761 4.379343 6.654683 7.732346 7.779323 9.491637 4.665762 5.756753 5.502430 6.491965 3.853487 2.456850 9.066954 1.411774 2.822997 9.871751 0.000000 10.287301 4.864258 7.334776 8.583233 8.893543 9.960748 4.945659 6.220008 6.209876 7.304891 3.853585 2.458070 9.788301 2.825275 1.414451 10.767774 2.446284 0.000000 10.176558 5.146651 7.508380 8.652703 8.768653 10.292411 5.269611 6.559945 6.297916 7.453999 4.364436 2.841682 9.953238 2.450501 2.449290 10.812412 1.415652 1.413144 0.000000 6.267645 2.111137 3.408315 4.564467 4.920148 6.103472 1.103558 3.381582 2.152636 3.900190 2.660443 2.606249 5.774688 2.991521 3.286881 6.698940 3.884042 4.122016 4.375981 0.000000 5.961996 2.163567 2.739577 3.993568 4.791201 4.876910 1.118563 2.729268 2.182849 3.337512 2.867329 3.577914 4.886499 4.379696 4.147242 6.020944 5.463054 5.284057 5.854106 1.795763 0.000000 6.173639 2.166423 2.755185 3.995183 5.170695 4.069646 2.735791 1.120819 3.352672 2.178335 2.863813 4.302913 4.517852 5.100634 5.200563 5.867587 6.468825 6.551706 7.096875 3.739903 2.555231 0.000000 6.588707 2.114173 3.422572 4.559500 5.509121 5.029846 3.387502 1.104727 3.906872 2.153796 2.657263 4.027960 5.250129 4.495547 5.202405 6.463490 5.904255 6.461575 6.759448 4.209778 3.739148 1.797073 0.000000 3.984035 3.433060 2.128751 2.633678 2.800821 4.449516 2.190453 3.897504 1.103204 3.455128 4.661165 5.032907 3.793754 5.187621 5.810372 4.463987 6.068835 6.615598 6.732189 2.533428 2.489599 4.138688 4.938033 0.000000 4.155698 2.736043 2.160255 2.795414 2.741463 4.962128 2.176528 3.332311 1.107302 2.796208 4.058109 4.346502 4.199126 4.117048 5.441544 4.836676 5.065758 6.196393 6.036702 2.466121 3.100126 4.039806 4.133391 1.805915 0.000000 4.430778 2.736141 2.150262 2.765211 3.341609 4.130008 3.319929 2.183706 2.776249 1.108649 4.060897 4.977706 3.725771 4.897445 6.302469 4.612013 6.162923 7.333642 7.276525 4.122255 4.022301 3.102478 2.478987 3.773590 2.595309 0.000000 4.487593 3.429162 2.151690 2.630480 3.759437 2.770818 3.893136 2.190257 3.462678 1.103947 4.651751 5.901266 2.925264 6.188348 7.081409 4.104475 7.539816 8.292854 8.495149 4.933849 4.127623 2.481954 2.525921 4.267292 3.799715 1.807574 0.000000 8.150674 2.095148 4.798682 6.123788 6.873444 6.943268 3.407236 2.604290 4.558367 3.975735 1.107974 2.165846 7.063573 2.919283 3.199783 8.250179 4.220692 4.420749 4.833403 3.681712 3.814304 3.084421 2.297215 5.505177 4.683839 4.109423 4.674106 0.000000 8.126332 2.165476 4.621901 6.020995 6.874506 6.657279 2.790707 2.834587 4.247490 4.276660 1.116845 2.168248 6.890508 3.464879 2.621604 8.141508 4.624375 4.033933 4.853653 3.019582 2.715468 2.768451 3.102900 4.945489 4.723123 4.758112 4.987529 1.786882 0.000000 7.568441 2.788225 4.970656 6.026300 6.178111 7.730290 3.496509 3.955638 4.118266 4.535783 2.749861 2.175351 7.317412 1.096304 3.434702 8.154313 2.181879 3.921560 3.446210 3.180931 4.478447 4.867679 4.011972 4.966138 3.595290 4.085644 5.542200 2.915815 3.821237 0.000000 9.758277 3.968391 6.449364 7.806931 8.432918 8.716164 4.121987 5.053010 5.625506 6.364707 2.755188 2.180046 8.813901 3.440132 1.097308 9.965026 3.920294 2.177555 3.441124 3.670961 4.078274 5.064594 5.327924 6.077137 5.958559 6.690729 7.205604 3.408769 2.357443 4.342311 0.000000 2.120962 7.449876 4.625018 3.295301 3.311398 3.111728 6.956436 6.750570 5.638718 5.362981 8.899814 9.805770 2.292939 9.873953 10.842784 1.085888 10.952220 11.839151 11.891247 7.756906 7.020259 6.804354 7.425930 5.469075 5.908269 5.617862 4.988999 9.282804 9.158342 9.230587 11.002961 0.000000 9.326323 5.063918 7.111174 8.062794 7.944082 9.978906 5.350562 6.385065 5.952251 6.936614 4.729832 3.448116 9.435162 2.176592 3.918559 10.123960 1.095572 3.439062 2.179581 4.589245 6.250197 7.202600 6.492982 6.507787 5.333261 6.449499 7.983623 5.002621 5.594911 2.513153 5.015852 11.189631 0.000000 11.175482 5.793887 8.209861 9.465182 9.799423 10.756045 5.775774 7.111941 7.077368 8.245228 4.727534 3.447884 10.634342 3.920502 2.178250 11.629396 3.440214 1.095236 2.178727 4.940119 5.965956 7.330889 7.373237 7.389404 7.142217 8.343545 9.211610 5.299165 4.711061 5.016777 2.503765 12.688628 4.345860 0.000000 4.139530 6.313554 3.913314 3.344022 4.416674 1.018036 6.067887 5.241398 5.303288 4.279689 7.537691 8.764979 2.073658 9.223877 9.697676 2.856904 10.497486 10.921408 11.287475 7.093062 5.794735 4.872486 5.834840 5.402500 5.966980 5.034607 3.562762 7.814798 7.514153 8.720032 9.600977 3.080049 10.989877 11.696187 0.000000 4.280775 4.675766 2.579487 2.631753 3.977370 1.021542 4.441604 3.657562 3.931259 2.962286 5.840513 7.078779 2.061699 7.638322 7.968105 3.395938 8.925539 9.214447 9.645768 5.497313 4.110523 3.196594 4.379655 4.168371 4.732978 3.926869 2.481197 6.183193 5.772382 7.229926 7.848288 4.074627 9.500004 9.973504 1.755207 0.000000 10.994168 6.212188 8.484326 9.577149 9.597656 11.297443 6.264525 7.635171 7.214664 8.478890 5.459546 3.936898 10.903207 3.443022 3.442488 11.703039 2.182007 2.179542 1.095223 5.314665 6.846991 8.183020 7.832928 7.574847 6.895204 8.253931 9.533326 5.904214 5.927771 4.352045 4.345852 12.775193 2.511897 2.511495 12.298412 10.673760 0.000000 C13H18N5O(1+) 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 0 242.17199999999985 AuxInfo=1/0/N:19,17,18,14,15,7,8,9,10,11,16,12,13,6,5,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,13.3,15.2/rA:37ONNNN2NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;;s2;s2;s3s7;s3s8;s2;s11;s4s6;s12;s12;s1s13;s14;s15;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s6;s6;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0688229 0.1482271 0.1381611 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= 11325 NPrTT= 57744 LenC2= 9767 LenP2D= 31534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.05D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 216 216 216 216 216 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -853.370559748222 -850.688857786675 2.681701961546 -852.473985783608 -1.785127996933 -853.615171104127 -1.141185320519 -853.659081031338 -0.043909927211 -853.676976268194 -0.017895236856 -853.679705187528 -0.002728919334 -853.683228051767 -0.003522864238 -853.683598880566 -0.000370828800 -853.683856490526 -0.000257609960 -853.683906417784 -0.000049927258 -853.683936641236 -0.000030223451 -853.684130789183 -0.000194147948 -853.684130557585 0.000000231599 -853.684128387010 0.000002170574 -853.684131372191 -0.000002985181 -853.684132036878 -0.000000664687 -853.684132062099 -0.000000025221 -853.684132063342 -0.000000001243 -853.684132063619 -0.000000000277 -853.684132063763 -0.000000000144 -853.684132063791 -0.000000000028 -853.684132064 22 8.496823162998e+02 -4.761892927033e+03 1.662097522073e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 402653184 MDV= 73478519 LenX= 73478519 LenY= 73427002 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= 25651 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= 402652584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859116. 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= 25651 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= 1.08D-14 1.00D-09 XBig12= 2.72D+04 1.60D+02. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 1.44D+03 6.36D+00. 111 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 3.60D+00 2.26D-01. 111 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 1.32D-03 4.01D-03. 68 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 1.82D-07 3.68D-05. 6 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 1.28D-11 3.98D-07. 2 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 1.40D-15 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 520 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.278 16.437 174.433 -9.659 -11.777 120.070 920.360 205.160 469.516 -4.985 -36.384 224.086 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2740.100S 2017-11-18T05:25:19.000+01:00 -19.05735 -14.31727 -14.28634 -14.23080 -14.20424 -14.11442 -10.19520 -10.15607 -10.08636 -10.07561 -10.05666 -10.04619 -10.02667 -9.99640 -9.98382 -9.98201 -9.98148 -9.98102 -9.97993 -1.28171 -1.15190 -1.04569 -1.00929 -0.96358 -0.93571 -0.85726 -0.84589 -0.83501 -0.79632 -0.77812 -0.75044 -0.74620 -0.72743 -0.70717 -0.68692 -0.66619 -0.65487 -0.63649 -0.63058 -0.62086 -0.61302 -0.60453 -0.56930 -0.56445 -0.55325 -0.54251 -0.53730 -0.52835 -0.52551 -0.51291 -0.50066 -0.49155 -0.48612 -0.48038 -0.47493 -0.45621 -0.44971 -0.44410 -0.44291 -0.44105 -0.43385 -0.39519 -0.38716 -0.37881 -0.37511 -0.37169 -0.30315 -0.30109 -0.28825 -0.28404 -0.18151 -0.17297 -0.12363 -0.12017 -0.11487 -0.10513 -0.07540 -0.07032 -0.05802 -0.04294 -0.03453 -0.02879 -0.01754 -0.00663 -0.00156 0.00715 0.01175 0.01545 0.02029 0.02098 0.02734 0.04308 0.04570 0.05002 0.05412 0.05893 0.05950 0.06598 0.07166 0.07475 0.08504 0.08959 0.09195 0.09652 0.10263 0.11653 0.12376 0.13938 0.14673 0.15383 0.15835 0.16489 0.16886 0.18189 0.18362 0.19691 0.20302 0.20606 0.20860 0.20991 0.21563 0.21950 0.23007 0.23456 0.24511 0.25072 0.25846 0.25932 0.26853 0.27447 0.27965 0.28977 0.29380 0.29758 0.31293 0.32116 0.32494 0.33156 0.33466 0.33656 0.35415 0.35988 0.36803 0.37141 0.38807 0.40798 0.41887 0.42510 0.43220 0.44648 0.46358 0.47268 0.49160 0.52537 0.53146 0.54588 0.54785 0.55490 0.58244 0.58878 0.61933 0.63251 0.64651 0.66963 0.67213 0.68490 0.69088 0.70751 0.71605 0.74009 0.75219 0.77282 0.79807 0.81447 0.82384 0.83235 0.83917 0.84744 0.85692 0.87821 0.88132 0.89792 0.91961 0.94322 0.95550 0.97604 0.98772 1.00143 1.01098 1.02092 1.03770 1.05547 1.07158 1.08303 1.09280 1.11153 1.14278 1.17580 1.20691 1.25032 1.25887 1.26846 1.35660 1.39012 1.41652 1.47244 1.50938 22.11261 22.24817 22.37476 22.40216 22.43203 22.45376 22.47244 22.48184 22.53345 22.53941 22.58042 22.60341 22.70006 31.12708 31.24016 31.29236 31.34596 31.41793 41.25063 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O N N N N N 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 -0.093292 -0.093534 -0.072443 -0.156629 0.130953 -0.601563 -0.367314 -0.343369 -0.401575 -0.418343 -0.500232 0.440259 0.430247 -0.370911 -0.441451 -0.170509 -0.223056 -0.214759 -0.233781 0.271893 0.214533 0.192399 0.246651 0.257887 0.268781 0.274450 0.248547 0.234565 0.212942 0.248250 0.237722 0.323766 0.236943 0.239884 0.373065 0.375835 0.243191 1.00000 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 O N N N N N C C C C C C C C C C C C C -0.093292 -0.093534 -0.072443 -0.156629 0.130953 0.147336 0.119112 0.095681 0.125093 0.104654 -0.052725 0.440259 0.430247 -0.122661 -0.203729 0.153256 0.013887 0.025125 0.009410 1.00000 -5.02827764e+00 1.46550263e+00 -5.04618063e-01 3.56277799e+02 1.64365957e+01 1.74433492e+02 -9.65884265e+00 -1.17768632e+01 1.20069566e+02 -5.0355 -0.9161 0.0004 0.0007 0.0007 20.3015 26.9886 33.6850 38.2264 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.1082 33.5828 37.9359 67.3896 76.9583 100.6854 157.7255 189.3510 220.0239 245.3236 263.2277 264.5681 301.8096 322.7553 355.4774 375.2719 391.9398 404.5023 415.0112 455.9066 472.3061 496.7349 548.1025 551.0956 560.2058 602.3103 617.6998 646.4772 658.0724 704.5438 707.7887 720.5801 740.1720 777.4976 812.4638 832.8138 836.6135 859.6174 883.9783 919.4528 924.0250 934.1551 982.2507 983.9477 988.8163 991.9190 1005.4737 1008.8342 1027.3348 1038.8120 1045.4537 1056.9045 1074.4288 1082.9089 1088.5309 1124.9900 1135.7538 1166.1472 1176.6369 1185.2927 1195.5094 1204.4912 1217.0932 1237.5407 1262.0380 1273.4024 1287.3142 1300.2600 1319.9576 1335.6293 1342.0004 1343.1690 1361.8035 1380.2740 1390.5605 1395.6701 1443.0952 1450.2613 1452.4874 1458.0224 1466.5451 1475.2012 1485.8816 1595.9182 1605.6768 1614.2092 1679.7512 2849.6532 2875.7800 2892.0494 2982.9561 2996.9255 3003.8782 3051.2903 3062.7002 3074.6948 3087.4074 3118.5292 3127.7626 3142.1628 3153.1511 3170.3852 3272.7209 3518.9664 3665.3649 4.1205 5.1804 5.0942 4.1192 3.5642 4.9395 3.7802 4.7112 3.9357 2.8791 3.2673 2.8071 3.5019 2.3225 3.0491 1.3333 2.0953 2.8164 3.4062 3.1030 3.1020 3.7619 2.5672 3.2394 1.5729 4.4439 6.3915 2.9954 3.4743 2.1820 5.3384 1.6899 1.7744 2.5775 3.7718 2.7164 2.3106 1.2466 4.2177 1.4673 7.0413 1.9802 2.5881 1.3970 3.5778 2.8255 1.4772 2.1242 2.1402 1.9805 1.9265 1.9494 2.2986 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