Gaussian 09 GINC-KIMIK2029 CBGUSER 000276838 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 356.2463999999997 0 1 AuxInfo=1/0/N:27,28,23,24,25,26,19,20,21,22,15,16,13,14,9,12,17,18,7,8,11,10,6,5,2,4,1,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)(19,20)(21,22)(23,24)(25,26,27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,27.1,28.1/rA:44O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;;;s7s8;s5s8;s6s7;s10s11;s7;s8;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23s24;s25s26;s9;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17549.inp" -scrdir="/scratch/" chk=000276838.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000276838 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 16 16 16 16 14 14 12 12 12 12 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 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 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 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 R43 R44 R45 R46 1 2 3 4 5 6 7 7 7 8 8 8 9 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 5 6 5 6 10 11 9 11 13 9 10 14 29 12 12 30 15 31 16 32 17 33 18 34 19 20 21 22 23 35 24 36 25 37 26 38 27 39 27 40 28 41 28 42 43 44 1.2198 1.2198 1.2189 1.2189 1.4773 1.4773 1.4024 1.4193 1.4656 1.4024 1.4193 1.4656 1.0939 1.4007 1.4008 1.1072 1.3415 1.1015 1.3415 1.1014 1.4712 1.0954 1.4712 1.0954 1.4048 1.4065 1.4048 1.4065 1.3974 1.0917 1.3961 1.0885 1.3974 1.0917 1.3961 1.0885 1.398 1.0897 1.3995 1.0891 1.398 1.0897 1.3995 1.0891 1.0889 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 A72 1 1 3 2 2 4 9 9 11 9 9 10 7 7 8 5 5 8 6 6 7 10 10 11 7 7 15 8 8 16 13 13 17 14 14 18 15 15 19 16 16 21 17 17 23 17 17 24 18 18 25 18 18 26 19 19 27 20 20 27 21 21 28 22 22 28 23 23 24 25 25 26 5 5 5 6 6 6 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 3 10 10 4 11 11 11 13 13 10 14 14 8 29 29 8 12 12 7 12 12 11 30 30 15 31 31 16 32 32 17 33 33 18 34 34 19 20 20 21 22 22 23 35 35 24 36 36 25 37 37 26 38 38 27 39 39 27 40 40 28 41 41 28 42 42 24 43 43 26 44 44 124.5607 116.7572 118.6808 124.559 116.7566 118.6831 118.2381 119.9153 121.8447 118.2406 119.9167 121.8408 122.3959 118.8028 118.8012 122.4191 117.1774 120.3999 122.4233 117.1719 120.4011 120.3191 119.8405 119.8405 123.5541 114.9038 121.5256 123.5516 114.9007 121.5311 123.2736 121.6118 115.1109 123.2711 121.6132 115.1121 121.064 119.3188 119.6138 121.0608 119.3208 119.6149 120.0249 120.0558 119.9163 120.0281 120.1468 119.8239 120.0243 120.0552 119.9175 120.0275 120.1466 119.8247 120.2074 119.7573 120.0353 120.1919 119.8934 119.9145 120.2073 119.7572 120.0354 120.1919 119.8934 119.9145 119.9304 120.0626 120.0068 119.9306 120.0626 120.0066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 1 1 3 3 2 2 4 4 11 11 13 13 9 9 13 13 9 9 11 11 10 10 14 14 9 9 14 14 9 9 10 10 5 5 8 8 6 6 7 7 7 7 31 31 8 8 32 32 13 13 33 33 14 14 34 34 15 15 20 20 15 15 19 19 16 16 22 22 16 16 21 21 17 17 35 35 17 17 36 36 18 18 37 37 18 18 38 38 19 19 39 39 20 20 40 40 21 21 41 41 22 22 42 42 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 10 10 10 10 11 11 11 11 9 9 9 9 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 8 12 8 12 7 12 7 12 8 29 8 29 6 12 6 12 15 31 15 31 7 29 7 29 5 12 5 12 16 32 16 32 11 30 11 30 10 30 10 30 17 33 17 33 18 34 18 34 19 20 19 20 21 22 21 22 23 35 23 35 24 36 24 36 25 37 25 37 26 38 26 38 27 39 27 39 27 40 27 40 28 41 28 41 28 42 28 42 24 43 24 43 23 43 23 43 26 44 26 44 25 44 25 44 -167.6228 11.6822 12.7628 -167.9322 -167.6324 11.6702 12.7542 -167.9433 -0.3345 179.6629 -179.8431 0.1543 179.9558 0.6751 -0.5456 -179.8262 -49.5384 131.9198 130.9712 -47.5705 -0.3325 179.67 -179.8422 0.1604 179.9589 0.6757 -0.5414 -179.8246 -49.6168 131.8449 130.8918 -47.6465 -179.6659 0.3344 -0.3461 179.6543 -179.6605 0.3391 -0.3431 179.6566 -178.6753 0.591 -0.227 179.0392 -178.6677 0.5976 -0.2232 179.0421 36.0598 -144.614 -143.2501 36.0761 36.1027 -144.5717 -143.2062 36.1193 179.678 0.3094 0.3538 -179.0148 179.9709 0.3713 -0.693 179.7074 179.677 0.3085 0.3534 -179.0151 179.972 0.3723 -0.6925 179.7078 0.1346 -179.8455 179.5041 -0.4761 0.5452 -179.5969 -179.854 0.0039 0.1347 -179.8455 179.504 -0.4761 0.5449 -179.5975 -179.8541 0.0036 -0.2863 179.8507 179.6938 -0.1692 -0.0547 179.8084 -179.9126 -0.0495 -0.2861 179.8509 179.694 -0.169 -0.0548 179.8083 -179.9124 -0.0494 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 264 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 44 44 44 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= 20100 NPrTT= 104832 LenC2= 15342 LenP2D= 46923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 2.33D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00259 0.00373 0.00703 0.01138 0.01147 0.01221 0.01560 0.01570 0.01712 0.01726 0.01745 0.01759 0.01825 0.01959 0.01961 0.02027 0.02044 0.02048 0.02056 0.02059 0.02066 0.02066 0.02075 0.02076 0.02079 0.02084 0.02101 0.02102 0.02105 0.02105 0.02113 0.02116 0.02119 0.02120 0.02122 0.02123 0.02384 0.02708 0.02863 0.09358 0.10243 0.15677 0.15986 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16010 0.16075 0.16174 0.21826 0.21983 0.22000 0.22000 0.22001 0.22013 0.22075 0.22280 0.22805 0.23331 0.23399 0.23467 0.24234 0.24883 0.24994 0.24998 0.24999 0.25000 0.25018 0.25108 0.26150 0.31152 0.32943 0.33410 0.33689 0.34187 0.34275 0.34532 0.34621 0.34695 0.34745 0.34851 0.34856 0.34911 0.34916 0.34937 0.34945 0.34990 0.34991 0.35596 0.36275 0.36912 0.37823 0.38159 0.40108 0.41373 0.41396 0.41484 0.41608 0.41980 0.44673 0.44996 0.45318 0.45342 0.45374 0.45673 0.45775 0.45904 0.45927 0.46179 0.47747 0.56873 0.57753 0.65119 0.68781 0.77899 0.95631 0.95799 0.95878 RFO step: Lambda=-1.42227417D-07. 1 2 3 0.00197174 0.00000134 0.00000000 0.00000063 0.00000003 0.00000003 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 R43 R44 R45 R46 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 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.44241 2.44242 2.44838 2.44838 2.80259 2.80260 2.68473 2.72431 2.77607 2.68473 2.72433 2.77607 2.06420 2.65406 2.65407 2.06408 2.59850 2.06130 2.59849 2.06130 2.77398 2.07895 2.77398 2.07895 2.69821 2.69540 2.69821 2.69540 2.65908 2.06941 2.66346 2.07372 2.65908 2.06941 2.66346 2.07372 2.67879 2.06999 2.67253 2.06978 2.67879 2.06999 2.67253 2.06978 2.07003 2.07003 2.14431 2.05576 2.08294 2.14431 2.05580 2.08290 2.01428 2.10130 2.16749 2.01428 2.10126 2.16753 2.19510 2.04404 2.04404 2.16177 2.00505 2.11610 2.16171 2.00511 2.11610 2.11012 2.08653 2.08653 2.17561 2.01840 2.08884 2.17560 2.01841 2.08885 2.20168 2.08319 1.99792 2.20167 2.08319 1.99793 2.15215 2.06783 2.06321 2.15215 2.06783 2.06321 2.10489 2.09706 2.08123 2.11430 2.07913 2.08976 2.10489 2.09706 2.08123 2.11429 2.07913 2.08976 2.10247 2.08922 2.09150 2.09314 2.09396 2.09607 2.10246 2.08922 2.09150 2.09315 2.09396 2.09607 2.08837 2.09650 2.09831 2.08837 2.09651 2.09831 -2.80907 0.30792 0.35216 -2.81403 -2.80931 0.30773 0.35226 -2.81389 -0.01166 3.12994 3.11416 -0.02744 3.13955 0.02401 0.01441 -3.10113 -0.35482 2.81452 2.76954 -0.34430 -0.01164 3.12995 3.11415 -0.02745 3.13951 0.02402 0.01440 -3.10109 -0.35488 2.81444 2.76945 -0.34441 -3.13045 0.01114 -0.01276 3.12884 -3.13046 0.01113 -0.01272 3.12887 3.12745 -0.04615 -0.04294 3.06664 3.12743 -0.04618 -0.04293 3.06665 -0.01645 3.12518 -3.12739 0.01425 -0.01650 3.12514 -3.12744 0.01420 -3.13967 0.00552 0.00187 -3.13611 3.13871 -0.00478 -0.00284 3.13685 -3.13968 0.00552 0.00187 -3.13612 3.13872 -0.00478 -0.00283 3.13685 -0.00003 -3.13980 3.13799 -0.00178 0.00193 3.14150 -3.13774 0.00182 -0.00003 -3.13980 3.13800 -0.00177 0.00193 3.14150 -3.13774 0.00182 -0.00093 -3.14051 3.13884 -0.00075 -0.00001 3.13957 -3.13958 0.00000 -0.00093 -3.14051 3.13884 -0.00074 -0.00001 3.13957 -3.13958 0.00000 0.00004 0.00003 0.00001 0.00002 -0.00012 -0.00012 -0.00001 0.00004 0.00003 -0.00001 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00004 0.00001 0.00006 -0.00007 0.00001 0.00000 0.00000 -0.00002 0.00006 -0.00003 0.00001 0.00002 -0.00004 0.00004 -0.00002 -0.00002 0.00005 -0.00002 -0.00003 0.00006 -0.00003 -0.00003 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00002 -0.00002 -0.00001 -0.00005 0.00000 -0.00002 -0.00001 -0.00005 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00007 -0.00001 0.00007 -0.00003 -0.00003 0.00006 0.00000 0.00017 -0.00017 0.00001 0.00014 -0.00015 0.00004 -0.00002 -0.00002 0.00011 0.00000 -0.00011 0.00010 -0.00001 -0.00009 0.00015 -0.00008 -0.00008 0.00026 -0.00014 -0.00012 0.00025 -0.00014 -0.00011 -0.00008 0.00008 0.00000 -0.00008 0.00007 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00019 0.00016 0.00053 0.00049 0.00032 0.00027 0.00030 0.00025 0.00009 0.00008 0.00004 0.00003 -0.00024 -0.00019 -0.00019 -0.00014 0.00035 0.00039 0.00030 0.00034 0.00009 0.00010 0.00004 0.00005 -0.00023 -0.00020 -0.00018 -0.00014 0.00035 0.00042 0.00029 0.00036 0.00014 0.00015 0.00011 0.00012 0.00014 0.00012 0.00010 0.00008 0.00020 0.00001 0.00015 -0.00003 0.00021 0.00001 0.00014 -0.00006 0.00010 0.00005 0.00027 0.00023 0.00010 0.00005 0.00029 0.00024 -0.00004 -0.00009 0.00000 -0.00004 0.00006 0.00003 0.00002 -0.00001 -0.00004 -0.00008 0.00001 -0.00004 0.00006 0.00003 0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00006 -0.00002 -0.00004 0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00006 -0.00002 -0.00004 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00005 0.00000 0.00003 0.00002 0.00005 0.00002 0.00000 -0.00002 -0.00005 0.00000 0.00003 0.00002 0.00005 0.00006 0.00006 0.00004 0.00004 -0.00043 -0.00045 -0.00004 0.00012 0.00004 -0.00004 0.00012 0.00004 -0.00002 0.00000 -0.00001 0.00003 0.00001 0.00003 0.00001 0.00003 -0.00008 0.00000 -0.00008 0.00000 -0.00002 0.00005 -0.00002 0.00005 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00001 0.00004 0.00022 -0.00026 0.00005 0.00021 -0.00025 0.00003 -0.00002 -0.00002 0.00005 0.00011 -0.00017 0.00006 0.00009 -0.00015 0.00021 -0.00010 -0.00011 0.00026 -0.00011 -0.00015 0.00026 -0.00011 -0.00014 -0.00014 0.00009 0.00006 -0.00014 0.00008 0.00006 -0.00010 0.00011 -0.00001 -0.00010 0.00011 -0.00001 0.00002 -0.00005 0.00004 -0.00001 -0.00001 0.00001 0.00002 -0.00005 0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00081 0.00073 0.00082 0.00074 0.00091 0.00081 0.00067 0.00057 0.00017 0.00016 0.00011 0.00010 -0.00044 -0.00034 -0.00039 -0.00028 0.00055 0.00049 0.00049 0.00042 0.00017 0.00017 0.00011 0.00012 -0.00043 -0.00035 -0.00038 -0.00030 0.00054 0.00050 0.00049 0.00044 0.00027 0.00028 0.00020 0.00020 0.00027 0.00026 0.00018 0.00017 0.00003 0.00012 0.00010 0.00019 0.00005 0.00012 0.00009 0.00016 0.00051 0.00057 0.00043 0.00048 0.00051 0.00057 0.00045 0.00050 0.00013 0.00013 0.00007 0.00007 -0.00007 -0.00012 -0.00001 -0.00007 0.00013 0.00013 0.00007 0.00008 -0.00007 -0.00012 -0.00001 -0.00007 -0.00005 -0.00003 -0.00005 -0.00003 -0.00007 -0.00008 -0.00001 -0.00002 -0.00005 -0.00003 -0.00005 -0.00004 -0.00007 -0.00008 -0.00001 -0.00002 -0.00004 -0.00011 -0.00005 -0.00012 0.00009 0.00017 0.00010 0.00018 -0.00004 -0.00011 -0.00005 -0.00012 0.00009 0.00017 0.00011 0.00018 2.44247 2.44247 2.44842 2.44842 2.80216 2.80214 2.68469 2.72443 2.77611 2.68469 2.72446 2.77611 2.06418 2.65406 2.65406 2.06412 2.59851 2.06133 2.59851 2.06132 2.77390 2.07895 2.77390 2.07895 2.69819 2.69545 2.69819 2.69545 2.65908 2.06943 2.66344 2.07372 2.65908 2.06943 2.66344 2.07372 2.67879 2.06999 2.67255 2.06978 2.67879 2.06999 2.67255 2.06978 2.07003 2.07003 2.14427 2.05579 2.08294 2.14431 2.05580 2.08290 2.01432 2.10151 2.16723 2.01432 2.10147 2.16728 2.19514 2.04403 2.04402 2.16182 2.00517 2.11593 2.16177 2.00520 2.11595 2.11033 2.08643 2.08643 2.17587 2.01829 2.08870 2.17586 2.01830 2.08870 2.20153 2.08328 1.99798 2.20152 2.08328 1.99799 2.15206 2.06793 2.06320 2.15205 2.06794 2.06320 2.10491 2.09701 2.08127 2.11429 2.07912 2.08977 2.10491 2.09701 2.08127 2.11429 2.07912 2.08978 2.10246 2.08925 2.09148 2.09315 2.09394 2.09609 2.10246 2.08925 2.09148 2.09315 2.09394 2.09609 2.08836 2.09647 2.09835 2.08837 2.09647 2.09835 -2.80826 0.30864 0.35298 -2.81329 -2.80840 0.30854 0.35293 -2.81332 -0.01149 3.13010 3.11426 -0.02733 3.13911 0.02367 0.01403 -3.10141 -0.35427 2.81501 2.77003 -0.34388 -0.01147 3.13012 3.11426 -0.02733 3.13907 0.02367 0.01402 -3.10139 -0.35434 2.81494 2.76994 -0.34397 -3.13018 0.01142 -0.01256 3.12904 -3.13019 0.01139 -0.01254 3.12904 3.12748 -0.04604 -0.04284 3.06683 3.12748 -0.04606 -0.04284 3.06681 -0.01594 3.12575 -3.12696 0.01473 -0.01598 3.12571 -3.12699 0.01470 -3.13955 0.00565 0.00195 -3.13604 3.13865 -0.00491 -0.00285 3.13678 -3.13955 0.00565 0.00194 -3.13605 3.13865 -0.00490 -0.00285 3.13678 -0.00007 -3.13983 3.13795 -0.00181 0.00186 3.14142 -3.13776 0.00180 -0.00007 -3.13983 3.13795 -0.00181 0.00186 3.14142 -3.13776 0.00180 -0.00097 -3.14062 3.13879 -0.00087 0.00008 3.13973 -3.13947 0.00018 -0.00097 -3.14062 3.13879 -0.00087 0.00008 3.13973 -3.13947 0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000019 0.006334 0.001972 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.521414e-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 R43 R44 R45 R46 1 2 3 4 5 6 7 7 7 8 8 8 9 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 5 6 5 6 10 11 9 11 13 9 10 14 29 12 12 30 15 31 16 32 17 33 18 34 19 20 21 22 23 35 24 36 25 37 26 38 27 39 27 40 28 41 28 42 43 44 1.2925 1.2925 1.2956 1.2956 1.4831 1.4831 1.4207 1.4416 1.469 1.4207 1.4417 1.469 1.0923 1.4045 1.4045 1.0923 1.3751 1.0908 1.3751 1.0908 1.4679 1.1001 1.4679 1.1001 1.4278 1.4263 1.4278 1.4263 1.4071 1.0951 1.4094 1.0974 1.4071 1.0951 1.4094 1.0974 1.4176 1.0954 1.4142 1.0953 1.4176 1.0954 1.4142 1.0953 1.0954 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A71 A72 1 1 3 2 2 4 9 9 11 9 9 10 7 7 8 5 5 8 6 6 7 10 10 11 7 7 15 8 8 16 13 13 17 14 14 18 15 15 19 16 16 21 17 17 23 17 17 24 18 18 25 18 18 26 19 19 27 20 20 27 21 21 28 22 22 28 23 23 24 25 25 26 5 5 5 6 6 6 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 3 10 10 4 11 11 11 13 13 10 14 14 8 29 29 8 12 12 7 12 12 11 30 30 15 31 31 16 32 32 17 33 33 18 34 34 19 20 20 21 22 22 23 35 35 24 36 36 25 37 37 26 38 38 27 39 39 27 40 40 28 41 41 28 42 42 24 43 43 26 44 44 122.8597 117.7866 119.3435 122.8597 117.7887 119.3411 115.4099 120.3954 124.188 115.4095 120.3935 124.1903 125.7702 117.1151 117.1147 123.8603 114.881 121.2435 123.8569 114.8844 121.2435 120.9011 119.5493 119.5496 124.6533 115.6459 119.6819 124.6528 115.6462 119.6822 126.1468 119.3581 114.4724 126.1463 119.3581 114.4729 123.3093 118.4777 118.213 123.309 118.478 118.213 120.6013 120.1526 119.2458 121.1402 119.1253 119.7344 120.6014 120.1526 119.2457 121.1401 119.1253 119.7345 120.4624 119.7037 119.8339 119.9284 119.9753 120.0962 120.4623 119.7037 119.834 119.9284 119.9753 120.0962 119.6546 120.1209 120.2244 119.6546 120.1209 120.2244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 1 1 3 3 2 2 4 4 11 11 13 13 9 9 13 13 9 9 11 11 10 10 14 14 9 9 14 14 9 9 10 10 5 5 8 8 6 6 7 7 7 7 31 31 8 8 32 32 13 13 33 33 14 14 34 34 15 15 20 20 15 15 19 19 16 16 22 22 16 16 21 21 17 17 35 35 17 17 36 36 18 18 37 37 18 18 38 38 19 19 39 39 20 20 40 40 21 21 41 41 22 22 42 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 10 10 10 10 11 11 11 11 9 9 9 9 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 8 12 8 12 7 12 7 12 8 29 8 29 6 12 6 12 15 31 15 31 7 29 7 29 5 12 5 12 16 32 16 32 11 30 11 30 10 30 10 30 17 33 17 33 18 34 18 34 19 20 19 20 21 22 21 22 23 35 23 35 24 36 24 36 25 37 25 37 26 38 26 38 27 39 27 39 27 40 27 40 28 41 28 41 28 42 28 42 24 43 24 43 23 43 23 43 26 44 26 44 25 44 25 -160.9479 17.6424 20.1776 -161.2322 -160.9616 17.6315 20.1831 -161.2238 -0.6679 179.3321 178.428 -1.572 179.883 1.3758 0.8257 -177.6815 -20.3298 161.2603 158.683 -19.7269 -0.667 179.333 178.4274 -1.5726 179.8805 1.3764 0.8249 -177.6792 -20.3331 161.2555 158.6779 -19.7334 -179.3617 0.6383 -0.7309 179.2691 -179.3623 0.6377 -0.7288 179.2712 179.1897 -2.6445 -2.4602 175.7056 179.1885 -2.6457 -2.4599 175.7059 -0.9427 179.0598 -179.1863 0.8162 -0.9453 179.0572 -179.1889 0.8136 -179.8901 0.3165 0.1074 -179.686 179.8351 -0.2741 -0.1625 179.7283 -179.8903 0.316 0.1072 -179.6865 179.8354 -0.274 -0.1622 179.7284 -0.0015 -179.897 179.7937 -0.1018 0.1107 179.9946 -179.7794 0.1044 -0.0014 -179.8971 179.7941 -0.1016 0.1105 179.9944 -179.7794 0.1045 -0.0533 -179.9382 179.8421 -0.0428 -0.0008 179.8839 -179.8846 0.0002 -0.0532 -179.9382 179.8423 -0.0426 -0.0008 179.884 -179.8846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 356.2463999999997 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1.414242 12.392347 11.065060 0.000000 8.998854 11.728345 6.971134 11.598479 7.852131 10.991131 8.705600 6.705475 7.295323 7.795366 9.513699 9.111115 9.431012 5.276120 9.102440 4.319602 10.100983 2.852649 11.399331 9.936284 2.451930 2.444503 12.392376 11.065019 1.417556 1.414242 12.247234 0.000000 5.761331 5.761382 5.043029 5.042906 4.716452 4.716418 2.150859 2.150852 1.092329 3.407367 3.407366 3.873431 2.678294 2.678243 2.652458 2.652392 4.011461 4.011378 5.128466 4.585589 5.128356 4.585536 6.398129 5.976684 6.398021 5.976622 6.764106 6.764018 0.000000 2.333473 2.333577 3.856074 3.856120 2.597398 2.597480 3.464849 3.464854 3.873369 2.163026 2.163032 1.092266 4.731253 4.731279 5.933302 5.933289 7.241142 7.241148 7.615880 8.403676 7.615925 8.403654 8.998468 9.677816 8.998514 9.677805 9.947005 9.947023 4.965697 0.000000 6.845555 4.011979 7.302180 2.079802 6.381087 2.760806 2.175998 4.686403 3.438937 4.940777 2.783986 4.174982 1.090794 5.937631 2.136843 6.269158 2.791583 7.684049 2.772161 4.194851 8.764302 8.184527 4.140472 5.205789 10.078544 9.582678 5.188095 10.452465 3.722393 4.884900 0.000000 4.012175 6.845725 2.080079 7.302140 2.761014 6.381144 4.686393 2.175999 3.438908 2.784055 4.940804 4.175042 5.937628 1.090791 6.269170 2.136843 7.684067 2.791577 8.764334 8.184534 2.772145 4.194845 10.078576 9.582689 4.140453 5.205778 10.452487 5.188078 3.722327 4.884979 6.835069 0.000000 7.403194 6.180794 6.866971 4.941446 6.451337 5.027697 2.761481 4.020339 2.712031 5.043681 4.152355 5.090892 2.141121 4.647929 1.100134 4.499290 2.168656 5.661312 3.485378 2.616026 6.827928 5.934841 4.631196 4.024310 7.982584 7.237768 4.852750 8.168799 2.072584 6.118671 3.107184 5.629350 0.000000 6.180715 7.403164 4.941593 6.866733 5.027750 6.451232 4.020278 2.761470 2.711991 4.152336 5.043613 5.090839 4.647901 2.141122 4.499297 1.100135 5.661350 2.168664 6.827994 5.934866 3.485382 2.616041 7.982659 7.237808 4.631204 4.024325 8.168862 4.852762 2.072550 6.118612 5.629336 3.107185 3.776642 0.000000 8.974950 5.790255 9.359618 3.620736 8.489449 4.652695 4.189467 6.618261 5.258047 7.032239 4.906371 6.302703 2.784658 7.724980 2.798058 7.807083 2.192877 9.116400 1.095083 3.448314 10.322497 9.357415 2.164455 3.925684 11.549187 10.699260 3.438139 11.727430 5.209095 6.978397 2.130189 8.695084 3.872610 6.994782 0.000000 9.728115 8.232826 9.050872 6.709112 8.739983 7.064152 5.032119 6.257574 5.007182 7.360541 6.394708 7.411036 4.055909 6.635107 2.680991 6.161295 2.182274 7.000312 3.443818 1.097364 8.228959 6.858726 3.916180 2.173701 9.155637 7.950692 3.437713 9.038851 4.192638 8.418928 4.697612 7.603882 2.335378 5.332788 4.357996 0.000000 5.790507 8.975102 3.621016 9.359527 4.652918 8.489471 6.618205 4.189445 5.257976 4.906425 7.032234 6.302747 7.724923 2.784637 7.807024 2.798052 9.116347 2.192877 10.322474 9.357333 1.095083 3.448313 11.549161 10.699183 2.164454 3.925682 11.727380 3.438137 5.208971 6.978471 8.695043 2.130169 6.994706 3.872608 10.399422 8.603759 0.000000 8.232765 9.728091 6.709282 9.050617 7.064230 8.739882 6.257532 5.032122 5.007163 6.394706 7.360487 7.410998 6.635095 4.055915 6.161316 2.680998 7.000373 2.182274 8.229058 6.858770 3.443818 1.097364 9.155750 7.950756 3.916182 2.173702 9.038949 3.437715 4.192623 8.418879 7.603888 4.697612 5.332793 2.335396 8.603870 6.086375 4.357996 0.000000 11.455580 8.116368 11.750765 5.947867 10.935203 7.059637 6.597319 8.935184 7.531766 9.465560 7.382458 8.778874 5.142719 9.914831 4.714484 9.804151 3.452437 10.985199 2.169655 3.914208 12.267825 10.994434 1.095390 3.440416 13.391563 12.239326 2.180440 13.386312 7.277996 9.449249 4.610790 10.923342 5.604782 8.893945 2.484921 5.011565 12.469683 10.120872 0.000000 12.068923 10.015543 11.523130 8.209702 11.146262 8.846505 7.175796 8.688034 7.375049 9.727144 8.457357 9.618876 5.940661 9.109440 4.661191 8.570436 3.459235 9.323588 3.925979 2.174570 10.586495 8.983401 3.442618 1.095280 11.411575 9.945809 2.180186 11.126231 6.606484 10.570220 6.237309 10.094631 4.695318 7.674272 5.020959 2.500950 11.036118 8.108729 4.347926 0.000000 8.116608 11.455726 5.948103 11.750650 7.059843 10.935213 8.935125 6.597299 7.531697 7.382504 9.465550 8.778911 9.914772 5.142700 9.804085 4.714482 10.985142 3.452438 12.267806 10.994340 2.169655 3.914210 13.391541 12.239236 1.095390 3.440416 13.386258 2.180440 7.277876 9.449316 10.923302 4.610768 8.893857 5.604788 12.469691 10.120740 2.484920 5.011567 14.365148 12.400912 0.000000 10.015543 12.068930 8.209889 11.522886 8.846615 11.146177 8.687986 7.175793 7.375017 8.457365 9.727097 9.618853 9.109414 5.940658 8.570430 4.661195 9.323617 3.459234 10.586571 8.983402 3.925977 2.174570 11.411665 9.945832 3.442618 1.095280 11.126298 2.180186 6.606440 10.570194 10.094629 6.237299 7.674243 4.695335 11.036214 8.108681 5.020958 2.500951 12.401028 9.904730 4.347927 0.000000 12.813310 9.974010 12.692773 7.915892 12.085316 8.850890 7.791862 9.797933 8.388282 10.607238 8.857877 10.186213 6.354230 10.503407 5.414954 10.135313 3.948057 11.089569 3.442831 3.438458 12.398096 10.854549 2.183547 2.181670 13.350840 11.934601 1.095413 13.145096 7.840766 11.004805 6.210383 11.527204 5.926128 9.186625 4.338378 4.343781 12.758809 9.930879 2.512207 2.514892 14.354044 11.930342 0.000000 9.974133 12.813391 7.916103 12.692589 8.851051 12.085278 9.797876 7.791850 8.388228 8.857905 10.607209 10.186220 10.503360 6.354218 10.135270 5.414955 11.089547 3.948056 12.398118 10.854488 3.442830 3.438458 13.350866 11.934552 2.183547 2.181670 13.145090 1.095413 7.840677 11.004827 11.527180 6.210365 9.186556 5.926140 12.758858 9.930772 4.338377 4.343782 14.354097 11.930265 2.512208 2.514891 14.011099 0.000000 0.1701304 0.0965885 0.0624847 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= 294 295 295 295 295 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 20100 NPrTT= 104832 LenC2= 15387 LenP2D= 46791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 2.28D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 294 295 295 295 295 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1255.87005162141 -1255.98196923808 -0.111917616672 -1251.65047946726 4.331489770825 -1256.09018064748 -4.439701180228 -1256.36758552777 -0.277404880285 -1256.18220601290 0.185379514869 -1256.39170986419 -0.209503851288 -1256.40775989015 -0.016050025965 -1256.47614284490 -0.068382954743 -1256.50557281482 -0.029429969922 -1256.50617434600 -0.000601531185 -1256.50629114688 -0.000116800877 -1256.50630519691 -0.000014050027 -1256.50631647227 -0.000011275362 -1256.50621953065 0.000096941619 -1256.50622261019 -0.000003079543 -1256.50618805934 0.000034550857 -1256.50623207351 -0.000044014170 -1256.50623522648 -0.000003152978 -1256.50623530592 -0.000000079435 -1256.50623531080 -0.000000004883 -1256.50623531162 -0.000000000823 -1256.50623531169 -0.000000000061 -1256.50623531175 -0.000000000067 -1256.50623531 24 1.252344915542e+03 -7.472526030180e+03 2.692041820075e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 939524096 MDV= 939323979 LenX= 939323979 LenY= 939226194 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. -1.73139541e-03 2.63066667e+00 1.05138188e-03 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 8 8 8 8 7 7 6 6 6 6 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 -0.005904755 -0.095177707 -0.019783710 0.005980018 -0.095188616 0.019686638 0.081553031 0.043984123 0.033936058 -0.081594935 0.043950576 -0.033877845 -0.062809235 0.035000889 -0.013448561 0.062779523 0.035031440 0.013470209 -0.012544934 -0.000086672 -0.003505633 0.012540000 -0.000092574 0.003508691 -0.000002602 0.004681052 -0.000001428 -0.017931437 0.005188271 -0.000158934 0.017931863 0.005187191 0.000167632 0.000004706 -0.018488731 -0.000010080 0.002603481 -0.016370161 -0.017629375 -0.002621185 -0.016372066 0.017620275 -0.008008014 0.020282487 0.007841701 0.008003480 0.020287429 -0.007835845 0.012008192 -0.004785376 0.003076411 -0.011995681 -0.004786804 -0.003078299 -0.003363219 -0.008209989 -0.005322977 0.001726973 0.003794967 0.004781744 0.003360529 -0.008211796 0.005319868 -0.001727050 0.003794653 -0.004781630 -0.007267320 -0.006834412 -0.004592236 0.000532969 0.010805696 0.002051191 0.007271535 -0.006828257 0.004591031 -0.000535123 0.010805605 -0.002046978 -0.009350489 0.006671129 -0.001583827 0.009347919 0.006671932 0.001589183 0.000000807 -0.000531661 -0.000001645 -0.000003636 0.009045242 0.000004669 -0.000370146 0.005444618 0.006111727 0.000389264 0.005444025 -0.006099168 0.004785850 -0.000944089 0.001347156 -0.004789887 -0.000948319 -0.001349622 0.000444992 -0.002828388 0.000707170 0.004813191 0.001776840 0.001969404 -0.000445668 -0.002827113 -0.000707927 -0.004813183 0.001776793 -0.001969905 -0.003423776 -0.001850943 -0.001025037 -0.000166459 0.004440491 0.000748846 0.003425486 -0.001850241 0.001025561 0.000164950 0.004442340 -0.000746789 -0.003932827 0.002352172 -0.000339272 0.003932800 0.002353954 0.000341556 0.095188616 0.020347329 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1256.55040415972 -1256.55042600630 -0.000021846577 -1256.55042454119 0.000001465107 -1256.55042608169 -0.000001540493 -1256.55042623995 -0.000000158267 -1256.55042626745 -0.000000027496 -1256.55042627243 -0.000000004978 -1256.55042627336 -0.000000000929 -1256.55042627334 0.000000000014 -1256.55042627333 0.000000000011 -1256.55042627 10 1.250557339006e+03 -7.396968124586e+03 2.655396787199e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 939524096 MDV= 939323979 LenX= 939323979 LenY= 939226194 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. (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 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-0.000005004 0.000000192 -0.000001599 -0.000004761 -0.000000204 -0.000001623 0.000004742 356.2463999999997 AuxInfo=1/0/N:27,28,23,24,25,26,19,20,21,22,15,16,13,14,9,12,17,18,7,8,11,10,6,5,2,4,1,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)(19,20)(21,22)(23,24)(25,26,27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,27.1,28.1/rA:44O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;;;s7s8;s5s8;s6s7;s10s11;s7;s8;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23s24;s25s26;s9;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000276838 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C22H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.2463999999997 0 1 AuxInfo=1/0/N:27,28,23,24,25,26,19,20,21,22,15,16,13,14,9,12,17,18,7,8,11,10,6,5,2,4,1,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)(19,20)(21,22)(23,24)(25,26,27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,27.1,28.1/rA:44O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;;;s7s8;s5s8;s6s7;s10s11;s7;s8;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23s24;s25s26;s9;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18516.inp" -scrdir="/scratch/" chk=000276838-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000276838 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 16 16 16 16 14 14 12 12 12 12 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 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 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 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| 0.000159 0.000039 0.070093 0.020050 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.665018e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2234.4636007626 312 736 312 97 97 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 44 44 44 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 0 0 0 0 356.2463999999997 AuxInfo=1/0/N:27,28,23,24,25,26,19,20,21,22,15,16,13,14,9,12,17,18,7,8,11,10,6,5,2,4,1,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)(19,20)(21,22)(23,24)(25,26,27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,27.1,28.1/rA:44O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;;;s7s8;s5s8;s6s7;s10s11;s7;s8;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23s24;s25s26;s9;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.625385 0.000000 2.272951 6.101670 0.000000 6.101546 2.272950 7.170755 0.000000 1.292470 4.884832 1.295627 6.026348 0.000000 4.884786 1.292471 6.026408 1.295625 4.856330 0.000000 5.024057 3.697818 5.170250 2.950172 4.352262 2.580727 0.000000 3.697803 5.024148 2.950276 5.170179 2.580774 4.352273 2.529111 0.000000 4.781017 4.781073 4.344835 4.344732 3.821605 3.821583 1.420700 1.420697 0.000000 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4.695318 7.674272 5.020959 2.500950 11.036117 8.108729 4.347926 0.000000 8.116609 11.455726 5.948103 11.750650 7.059844 10.935213 8.935125 6.597300 7.531697 7.382505 9.465550 8.778912 9.914772 5.142701 9.804085 4.714482 10.985143 3.452439 12.267806 10.994340 2.169656 3.914210 13.391541 12.239237 1.095390 3.440417 13.386258 2.180440 7.277876 9.449316 10.923302 4.610768 8.893857 5.604788 12.469691 10.120741 2.484920 5.011567 14.365149 12.400912 0.000000 10.015542 12.068930 8.209889 11.522886 8.846615 11.146176 8.687986 7.175793 7.375016 8.457365 9.727096 9.618853 9.109414 5.940658 8.570429 4.661194 9.323617 3.459234 10.586571 8.983401 3.925977 2.174569 11.411665 9.945832 3.442617 1.095280 11.126297 2.180186 6.606440 10.570193 10.094629 6.237298 7.674242 4.695334 11.036213 8.108680 5.020957 2.500950 12.401028 9.904730 4.347926 0.000000 12.813310 9.974010 12.692773 7.915893 12.085316 8.850890 7.791863 9.797933 8.388282 10.607239 8.857877 10.186213 6.354230 10.503407 5.414955 10.135314 3.948057 11.089569 3.442832 3.438458 12.398095 10.854549 2.183547 2.181670 13.350840 11.934602 1.095413 13.145097 7.840767 11.004805 6.210384 11.527204 5.926128 9.186625 4.338379 4.343781 12.758809 9.930879 2.512207 2.514891 14.354044 11.930342 0.000000 9.974133 12.813390 7.916103 12.692589 8.851051 12.085278 9.797876 7.791850 8.388227 8.857904 10.607208 10.186220 10.503360 6.354218 10.135270 5.414955 11.089547 3.948057 12.398118 10.854487 3.442830 3.438459 13.350866 11.934552 2.183546 2.181670 13.145090 1.095412 7.840676 11.004826 11.527180 6.210365 9.186556 5.926140 12.758858 9.930772 4.338377 4.343782 14.354097 11.930265 2.512207 2.514891 14.011100 0.000000 C22H16N2O4 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 0 0 0 0 356.2463999999997 AuxInfo=1/0/N:27,28,23,24,25,26,19,20,21,22,15,16,13,14,9,12,17,18,7,8,11,10,6,5,2,4,1,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)(19,20)(21,22)(23,24)(25,26,27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,27.1,28.1/rA:44O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;;;s7s8;s5s8;s6s7;s10s11;s7;s8;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23s24;s25s26;s9;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1701304 0.0965885 0.0624847 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= 20100 NPrTT= 104832 LenC2= 15387 LenP2D= 46791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 2.28D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 294 295 295 295 295 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1255.88550239768 -1255.95022902832 -0.064726630639 -1243.66185837941 12.288370648917 -1255.62628678376 -11.964428404358 -1254.80055094030 0.825735843467 -1256.51217995031 -1.711629010015 -1256.37849968122 0.133680269091 -1256.53382447862 -0.155324797402 -1256.54892643606 -0.015101957437 -1256.55010856423 -0.001182128165 -1256.55021177880 -0.000103214576 -1256.55022111901 -0.000009340210 -1256.55042952671 -0.000208407696 -1256.55041665225 0.000012874456 -1256.55041301982 0.000003632435 -1256.55043737489 -0.000024355076 -1256.55044498957 -0.000007614682 -1256.55044519074 -0.000000201167 -1256.55044524123 -0.000000050485 -1256.55044524421 -0.000000002981 -1256.55044524438 -0.000000000171 -1256.55044524442 -0.000000000041 -1256.55044524 22 1.250557229666e+03 -7.396968023819e+03 2.655396748145e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314926 IEndB= 314926 NGot= 939524096 MDV= 939323467 LenX= 939323467 LenY= 939225682 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523340 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= 620000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 3.05D+03 4.45D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 1.35D+03 8.54D+00. 132 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 3.57D+00 2.10D-01. 132 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 3.62D-03 5.15D-03. 112 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 1.16D-06 6.43D-05. 23 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 1.53D-10 1.25D-06. 3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 4.06D-14 2.64D-08. 2 vectors produced by pass 7 Test12= 2.09D-14 1.00D-09 XBig12= 1.49D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 668 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 400.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 601.486 0.003 478.158 -19.846 -0.001 120.698 1216.930 0.0121212 .771 -90.235 -0.003 223.679 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6355.200S 2018-03-21T04:31:35.000+01:00 -18.80532 -18.80532 -18.80431 -18.80430 -14.21737 -14.21737 -9.99156 -9.99155 -9.97401 -9.97401 -9.95515 -9.94727 -9.94200 -9.94200 -9.94145 -9.94145 -9.93063 -9.93063 -9.92931 -9.92931 -9.92881 -9.92881 -9.92727 -9.92727 -9.92706 -9.92706 -9.92660 -9.92660 -1.11429 -1.11404 -0.95762 -0.95737 -0.84526 -0.80315 -0.80219 -0.78371 -0.76643 -0.74628 -0.73042 -0.70315 -0.69671 -0.69606 -0.68242 -0.65822 -0.64495 -0.60596 -0.58143 -0.57917 -0.56637 -0.56560 -0.53974 -0.53221 -0.52598 -0.50128 -0.49591 -0.48076 -0.47790 -0.47069 -0.46958 -0.46696 -0.46684 -0.44613 -0.43927 -0.43483 -0.43313 -0.42077 -0.41676 -0.41564 -0.40229 -0.40208 -0.39339 -0.39322 -0.38560 -0.37771 -0.36352 -0.35691 -0.35513 -0.35438 -0.34506 -0.32810 -0.32750 -0.31855 -0.31740 -0.31534 -0.30322 -0.27617 -0.27473 -0.27226 -0.27084 -0.26343 -0.25971 -0.24790 -0.24789 -0.24275 -0.24040 -0.22045 -0.21638 -0.15268 -0.14319 -0.10956 -0.09347 -0.05943 -0.05811 -0.05629 -0.04293 -0.00868 0.00498 0.03666 0.06414 0.06430 0.07028 0.07569 0.07581 0.08788 0.09121 0.09810 0.10414 0.10938 0.11510 0.11587 0.12229 0.12375 0.12915 0.13564 0.14360 0.14785 0.14809 0.15636 0.15822 0.16663 0.17578 0.18710 0.19103 0.20041 0.20584 0.20814 0.21318 0.21652 0.21922 0.22041 0.22233 0.23324 0.23385 0.24308 0.24385 0.25247 0.25599 0.26673 0.26838 0.27075 0.28023 0.28296 0.28579 0.28651 0.28721 0.30005 0.30209 0.30323 0.30495 0.30984 0.31141 0.32196 0.32621 0.32994 0.33468 0.34221 0.34658 0.34849 0.34980 0.35195 0.35244 0.36014 0.36279 0.36761 0.36847 0.37352 0.37755 0.38076 0.38621 0.38929 0.38944 0.39331 0.39369 0.40489 0.41177 0.41360 0.42061 0.42211 0.42549 0.43260 0.43851 0.44922 0.45965 0.46537 0.46611 0.47609 0.48030 0.48921 0.49372 0.50419 0.52495 0.52957 0.53410 0.53543 0.53803 0.54835 0.55439 0.55594 0.55966 0.57709 0.57788 0.58796 0.59256 0.59921 0.61202 0.61339 0.62539 0.62881 0.63790 0.64608 0.65158 0.66630 0.67052 0.67455 0.69438 0.70116 0.70601 0.71088 0.72530 0.72685 0.74042 0.76433 0.79158 0.80552 0.80910 0.83182 0.86422 0.88030 0.88071 0.89243 0.89316 0.89986 0.90979 0.92296 0.92995 0.93025 0.95434 0.96235 0.96868 0.98981 1.00840 1.01498 1.02485 1.02494 1.03517 1.05631 1.06828 1.08553 1.10925 1.11417 1.12156 1.12529 1.13612 1.17026 1.18861 1.18872 1.22433 1.25678 1.25857 1.27651 1.29116 1.32284 1.33318 1.37653 1.37660 1.39371 1.43550 1.43655 1.48369 1.49026 1.56915 1.57020 1.73519 1.75376 22.22260 22.35494 22.38373 22.48108 22.49032 22.52338 22.53293 22.53345 22.56749 22.58966 22.60113 22.63378 22.65277 22.66300 22.67738 22.68647 22.70190 22.72949 22.74384 22.75138 22.76812 22.78245 31.32545 31.34241 41.44425 41.44945 41.53941 41.55543 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 41 42 43 44 O O O O N N C C C C 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 -0.193606 -0.193605 -0.219811 -0.219817 0.022764 0.022769 0.435785 0.435811 -0.594778 0.221378 0.221374 -0.597421 -0.342787 -0.342792 -0.293013 -0.293004 0.488460 0.488461 -0.380267 -0.401521 -0.380266 -0.401521 -0.236175 -0.237701 -0.236176 -0.237700 -0.233470 -0.233470 0.235900 0.328476 0.291069 0.291059 0.217031 0.217035 0.241924 0.229666 0.241919 0.229666 0.234844 0.233142 0.234844 0.233142 0.236190 0.236190 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 25 26 27 28 O O O O N N C C C C C C C C C C C C C C C C C C C C C C -0.193606 -0.193605 -0.219811 -0.219817 0.022764 0.022769 0.435785 0.435811 -0.358878 0.221378 0.221374 -0.268945 -0.051717 -0.051734 -0.075982 -0.075968 0.488460 0.488461 -0.138343 -0.171856 -0.138347 -0.171855 -0.001330 -0.004558 -0.001331 -0.004557 0.002720 0.002720 0.00000 6.73325956e-07 -3.86429820e+00 -1.77054208e-04 6.01485725e+02 2.73951618e-03 4.78158334e+02 -1.98457670e+01 -1.38571299e-03 1.20698309e+02 -3.1646 -0.0009 -0.0006 -0.0003 1.3903 1.5306 19.7992 24.9394 26.6791 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.7335 24.9334 26.6685 32.9289 34.4605 44.5990 46.6548 61.6432 80.6434 96.2212 119.1496 138.0157 155.6547 176.6230 194.4019 201.1697 231.8611 244.7188 261.6582 285.8584 329.8050 342.2979 372.4604 380.3752 401.2743 401.3533 437.3570 453.6774 475.6135 477.9484 501.4243 508.3213 572.3516 579.1538 613.4772 613.8862 616.2120 623.8507 641.3826 675.7729 687.8261 692.4706 693.1481 726.1552 726.3901 756.7096 767.1482 772.7871 774.4352 815.5450 846.4999 847.1513 856.7759 857.2672 885.0427 894.2422 909.4338 932.3607 933.2051 961.0587 982.4799 982.5022 987.1724 987.2161 989.6589 990.3665 1004.8207 1004.8769 1025.2751 1026.0557 1036.8583 1085.7478 1088.1345 1088.8810 1165.3650 1175.7725 1175.7966 1182.7163 1192.5340 1194.0033 1195.7986 1198.3499 1234.1248 1239.3010 1274.1528 1293.5994 1298.3594 1301.2174 1308.4201 1340.2225 1342.4017 1350.3010 1369.8452 1385.6353 1390.3547 1400.1670 1410.3572 1441.4198 1441.7383 1463.8102 1485.4463 1488.6884 1534.3677 1577.5927 1579.4614 1588.8883 1606.7848 1611.2848 1625.6313 1628.9237 3088.6925 3088.9728 3120.4390 3120.4940 3133.5603 3133.5885 3144.5209 3144.5441 3155.6336 3155.6656 3170.1144 3170.2192 3171.2678 3186.4016 3186.4962 3191.1086 6.5500 5.4045 3.6793 5.3956 9.9345 12.6631 7.6161 5.9924 4.8792 4.3490 3.2929 6.6783 5.4060 5.6636 8.8116 4.5061 2.9058 3.7069 4.2073 5.0855 9.6687 7.4089 9.3354 9.8845 2.7652 2.7677 3.2412 4.8525 4.8033 3.9483 3.1913 5.8287 6.1597 7.2328 6.4043 6.6182 6.8722 5.7998 6.9701 8.3868 7.2483 1.7868 1.7443 2.9741 7.4305 12.0629 3.6502 1.8316 2.3633 6.6427 1.3088 1.3032 3.4517 3.9235 1.7319 1.8627 1.7978 1.5548 1.6014 1.4474 1.3906 1.3863 4.5385 4.0331 1.3066 1.2737 1.2946 1.2988 2.2550 2.2069 2.9694 2.1886 1.6114 3.5871 1.9592 1.0629 1.0691 10.8406 1.5596 1.1373 4.6668 2.9407 1.6168 1.8850 1.3503 1.7745 1.6192 1.4915 2.7630 1.3054 1.4243 5.5131 5.4382 7.2182 6.9941 4.8828 4.2294 2.3358 2.3244 2.8262 2.2899 2.4570 9.2048 5.3539 5.4262 5.4558 5.6412 6.0058 5.2114 5.4814 1.0893 1.0896 1.0880 1.0880 1.0863 1.0863 1.0912 1.0912 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