Gaussian 09 GINC-KIMIK2033 CBGUSER 000292118 EM64L-G09RevD.01 10-Apr-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 258.1267999999999 0 1 AuxInfo=1/0/N:15,17,14,16,13,11,18,19,12,7,8,9,10,6,4,3,2,5,1/CRV:2.3,4.3,7.3,8.3,10.2,12.2,13.2,18.1/rA:30OOOOO1NN2NN2N2CCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s8s9;s2;s1s6s11;s3s11;s1s13;s4s14;s6;s6s7;s7s8s16;s5s9s16;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12028.inp" -scrdir="/scratch/" chk=000292118.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 000292118 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 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 11 11 11 12 13 13 14 14 15 15 16 16 17 12 14 11 26 13 27 15 29 19 12 16 17 17 18 10 18 30 10 19 12 13 20 21 14 22 15 23 24 25 18 19 28 1.4295 1.457 1.4225 0.9844 1.4288 1.0035 1.4448 0.9792 1.204 1.4818 1.4052 1.4029 1.3626 1.3926 1.3648 1.4021 1.0235 1.2418 1.4744 1.5582 1.5501 1.1115 1.1244 1.5506 1.1116 1.534 1.1136 1.1056 1.1041 1.4236 1.4579 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 11 13 15 12 12 16 17 10 10 18 10 8 2 2 2 12 12 13 1 1 1 6 6 11 3 3 3 11 11 14 1 1 1 13 13 15 4 4 4 14 14 24 6 6 18 6 6 7 7 7 8 5 5 9 1 2 3 4 6 6 6 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 26 27 29 16 17 17 18 18 30 30 19 9 12 13 20 13 20 20 6 11 21 11 21 21 11 14 22 14 22 22 13 15 23 15 23 23 14 24 25 24 25 25 18 19 19 7 28 28 8 16 16 9 16 16 111.5565 110.7219 109.8143 110.174 124.4184 128.7896 106.5994 104.9808 118.647 119.4749 121.8772 126.4964 123.6107 108.9952 105.8275 111.0382 104.4299 114.0936 111.9421 108.0066 107.4596 104.7256 110.5971 110.0774 115.5337 104.1374 112.6261 109.5637 105.4108 112.2268 112.5383 107.5029 106.3579 103.8236 115.0122 111.5824 111.6975 104.5583 108.9926 109.945 112.0777 111.4618 109.6669 105.4586 132.4453 122.0853 112.1133 122.7787 125.0877 130.3047 110.847 118.8471 121.634 128.0624 110.2945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 12 12 12 26 26 26 27 27 27 29 29 29 16 16 16 17 17 17 12 12 17 17 12 12 16 16 18 18 17 17 18 30 10 10 30 30 19 10 10 2 2 2 13 13 13 20 20 20 2 2 2 12 12 12 20 20 20 3 3 3 11 11 11 22 22 22 1 1 1 13 13 13 23 23 23 6 6 19 19 6 6 18 18 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 12 12 12 14 14 14 11 11 11 13 13 13 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 18 18 10 10 18 18 18 18 10 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 6 11 21 13 15 23 12 13 20 11 14 22 14 24 25 1 11 21 1 11 21 18 19 18 19 7 28 7 28 6 28 8 16 9 9 7 16 7 16 8 5 16 1 6 21 1 6 21 1 6 21 3 14 22 3 14 22 3 14 22 1 15 23 1 15 23 1 15 23 4 24 25 4 24 25 4 24 25 7 8 7 8 5 9 5 9 103.6088 -15.7326 -139.0907 5.2894 -118.3939 123.6355 -87.519 160.6717 38.9919 -175.9269 -62.2319 63.8414 168.408 -71.587 48.6472 103.0469 -139.6184 -10.7427 -71.2159 46.1187 174.9944 -175.3322 5.8816 0.0041 -178.782 175.2577 -6.3028 0.1941 178.6336 -0.3076 -178.7041 179.8821 0.3072 0.8099 -179.5268 -179.8935 -0.347 0.4517 179.9982 0.0036 177.8539 -1.1299 -93.2561 149.0733 23.2029 19.4759 -98.1947 135.9349 142.0052 24.3346 -101.5358 -142.1522 99.0999 -23.7304 102.8692 -15.8788 -138.7091 -21.0556 -139.8036 97.3661 -105.6026 12.6269 141.1834 7.3128 125.5423 -105.9013 129.9435 -111.827 16.7294 168.0466 50.1302 -73.2163 49.1766 -68.7399 167.9136 -79.3225 162.761 39.4145 -0.1953 -179.8252 178.7475 -0.8824 1.2222 -179.8768 -177.397 1.5041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 9316 NPrTT= 48637 LenC2= 8347 LenP2D= 27827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.60D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00304 0.00416 0.00729 0.00879 0.01129 0.01173 0.01228 0.01509 0.01693 0.01695 0.01807 0.02013 0.02103 0.03040 0.03316 0.03676 0.04115 0.04261 0.04783 0.04959 0.05177 0.05814 0.05933 0.06287 0.06487 0.06747 0.07105 0.07779 0.08374 0.08453 0.10983 0.11151 0.13198 0.13884 0.15050 0.15941 0.16045 0.16116 0.16497 0.17062 0.19039 0.20583 0.21186 0.23465 0.23848 0.24241 0.24485 0.24982 0.25028 0.25267 0.25793 0.28372 0.28932 0.31047 0.31737 0.32191 0.32426 0.32550 0.33043 0.33123 0.33270 0.33412 0.34273 0.35567 0.37680 0.37919 0.39310 0.40346 0.40824 0.42396 0.43125 0.43653 0.43845 0.44457 0.45938 0.46859 0.47826 0.49965 0.50714 0.51123 0.51780 0.70774 0.98390 RFO step: Lambda=-1.57774658D-06. 1 2 3 0.00244285 0.00000328 0.00000000 0.00000860 0.00000841 0.00000841 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 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 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 2.77282 2.81850 2.76369 1.87199 2.76883 1.89198 2.80464 1.86683 2.39264 2.79709 2.65193 2.63576 2.56564 2.63112 2.68347 2.59776 1.92944 2.48168 2.80062 2.94955 2.91100 2.09038 2.09007 2.92915 2.08585 2.90608 2.08868 2.09034 2.08790 2.66709 2.72628 2.05878 1.91268 1.92160 1.83218 1.92826 2.17576 2.24032 1.86453 1.80746 2.12819 1.99212 2.16287 2.17044 2.08402 1.92656 1.83737 1.95891 1.82842 1.95563 1.94920 1.91337 1.86063 1.90373 1.98622 1.84356 1.95574 1.89671 1.96254 1.93720 1.79423 1.91992 1.94743 1.84969 1.86480 1.89024 1.99520 1.90498 1.95297 1.86144 1.92788 1.93038 1.89849 1.93409 1.91095 1.82375 2.31664 2.14191 1.96859 2.11405 2.20027 2.25505 1.96045 2.06767 2.09020 2.21991 1.97301 2.13713 -0.02021 -2.13523 -0.32371 -2.45811 1.71843 -1.12757 -3.09165 1.06759 -3.06945 -1.09512 1.10024 2.88353 -1.33938 0.77906 1.95189 -2.24962 -0.09698 -1.10207 0.97961 3.13225 -3.06657 0.12064 0.00327 -3.09271 3.06355 -0.10198 -0.00277 3.11489 0.00094 -3.11530 3.13662 0.00127 0.01782 -3.12788 -3.13568 -0.00066 0.01043 -3.13773 0.00223 3.09436 -0.03563 -1.61322 2.55854 0.46829 0.35659 -1.75483 2.43811 2.47296 0.36153 -1.72871 -2.70367 1.49654 -0.57959 1.54718 -0.53581 -2.61194 -0.57342 -2.65640 1.55065 -1.50491 0.54408 2.74606 0.53166 2.58065 -1.50055 2.58848 -1.64572 0.55626 2.69596 0.61646 -1.48514 0.65565 -1.42385 2.75774 -1.52109 2.68260 0.58100 -0.00290 -3.13899 3.09887 -0.03722 0.01291 -3.14132 -3.07618 0.05277 0.00020 0.00015 0.00041 0.00003 0.00004 -0.00005 0.00007 0.00005 0.00012 -0.00001 0.00004 0.00001 -0.00009 -0.00007 0.00017 -0.00006 0.00001 -0.00034 -0.00007 -0.00004 -0.00003 -0.00006 -0.00011 0.00016 -0.00002 0.00016 -0.00006 0.00002 0.00002 -0.00012 0.00018 -0.00004 -0.00009 -0.00012 -0.00007 -0.00013 0.00005 -0.00002 -0.00004 -0.00001 0.00003 0.00004 -0.00007 0.00007 -0.00004 0.00001 0.00006 -0.00001 0.00004 -0.00001 -0.00007 0.00000 0.00003 0.00001 0.00003 -0.00003 -0.00004 0.00001 0.00006 0.00001 -0.00001 -0.00004 -0.00002 0.00000 -0.00006 0.00003 0.00012 -0.00006 -0.00003 0.00007 -0.00001 -0.00002 -0.00004 -0.00003 0.00002 -0.00003 0.00011 -0.00008 0.00001 -0.00008 0.00006 -0.00007 0.00007 0.00000 0.00006 -0.00008 0.00002 0.00002 -0.00003 -0.00001 0.00001 -0.00009 -0.00004 0.00004 -0.00004 0.00002 -0.00004 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00007 -0.00001 -0.00007 -0.00001 0.00005 -0.00001 -0.00005 0.00002 -0.00010 -0.00003 0.00008 -0.00002 0.00013 0.00003 -0.00009 0.00001 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00006 -0.00001 0.00007 0.00003 0.00008 0.00000 -0.00004 0.00001 0.00006 -0.00001 0.00004 0.00001 -0.00006 -0.00001 0.00004 -0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00002 -0.00004 -0.00005 -0.00005 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00005 0.00005 0.00000 -0.00001 -0.00006 -0.00007 0.00002 0.00001 -0.00019 0.00010 0.00006 -0.00001 0.00003 0.00004 0.00002 -0.00003 -0.00003 0.00035 0.00003 0.00010 -0.00002 0.00001 0.00008 0.00002 0.00000 -0.00010 -0.00004 -0.00031 0.00008 0.00000 -0.00003 0.00045 -0.00001 -0.00005 -0.00008 0.00000 -0.00001 -0.00003 0.00005 0.00004 0.00047 -0.00002 0.00032 0.00022 -0.00042 0.00041 -0.00007 0.00004 -0.00001 0.00001 0.00000 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0.00332 0.00318 0.00314 0.00318 0.00062 0.00081 -0.00054 -0.00036 -0.00083 -0.00090 0.00070 0.00063 0.00054 0.00026 0.00071 0.00005 -0.00012 -0.00002 0.00018 0.00006 0.00008 -0.00037 0.00007 0.00002 -0.00020 -0.00009 0.00024 -0.00007 0.00001 -0.00032 -0.00051 -0.00006 -0.00008 -0.00012 -0.00014 -0.00011 -0.00001 0.00046 -0.00005 0.00003 0.00003 -0.00010 0.00042 -0.00008 -0.00070 -0.00023 -0.00060 -0.00062 0.00030 -0.00039 -0.00001 -0.00011 0.00004 0.00018 -0.00022 0.00021 -0.00015 0.00008 0.00041 -0.00009 0.00006 -0.00017 -0.00024 -0.00042 0.00005 0.00083 0.00008 -0.00010 -0.00040 0.00038 0.00003 0.00039 -0.00063 -0.00013 -0.00012 -0.00042 -0.00026 0.00033 0.00053 -0.00068 0.00046 0.00046 0.00003 -0.00043 -0.00046 0.00025 0.00014 -0.00017 0.00034 -0.00024 0.00008 -0.00047 0.00040 -0.00024 0.00020 0.00004 0.00015 -0.00023 0.00008 0.00406 0.00418 0.00417 -0.00505 -0.00530 -0.00589 -0.00087 -0.00118 -0.00110 0.00000 -0.00052 -0.00034 0.00174 0.00148 0.00139 -0.00012 -0.00030 -0.00083 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0.00200 0.00172 -0.00076 -0.00104 -0.00245 -0.00237 0.00120 0.00129 2.77317 2.81886 2.76447 1.87202 2.76874 1.89200 2.80483 1.86686 2.39268 2.79707 2.65203 2.63587 2.56542 2.63105 2.68379 2.59771 1.92944 2.48127 2.80007 2.94917 2.91099 2.09026 2.08990 2.92949 2.08583 2.90650 2.08856 2.09036 2.08792 2.66696 2.72676 2.05874 1.91251 1.92134 1.83190 1.92786 2.17563 2.24034 1.86445 1.80739 2.12821 1.99230 2.16266 2.17074 2.08380 1.92672 1.83759 1.95872 1.82858 1.95556 1.94894 1.91363 1.86060 1.90381 1.98612 1.84331 1.95581 1.89706 1.96302 1.93746 1.79401 1.91929 1.94713 1.84981 1.86467 1.89003 1.99561 1.90471 1.95304 1.86179 1.92788 1.93012 1.89830 1.93410 1.91104 1.82367 2.31690 2.14161 1.96867 2.11361 2.20060 2.25482 1.96060 2.06775 2.09039 2.21966 1.97307 2.13581 -0.02154 -2.13666 -0.32270 -2.45758 1.71908 -1.12654 -3.09100 1.06851 -3.06948 -1.09494 1.10060 2.88355 -1.33938 0.77900 1.94706 -2.25437 -0.10190 -1.10389 0.97786 3.13034 -3.06704 0.12336 0.00033 -3.09246 3.06406 -0.10262 0.00034 3.11685 -0.00086 -3.11587 3.13676 0.00108 0.01809 -3.12798 -3.13581 -0.00044 0.01071 -3.13711 0.00231 3.09362 -0.03644 -1.61245 2.55907 0.46918 0.35778 -1.75388 2.43942 2.47390 0.36224 -1.72765 -2.70326 1.49635 -0.57903 1.54723 -0.53634 -2.61172 -0.57324 -2.65681 1.55099 -1.50572 0.54341 2.74557 0.53136 2.58049 -1.50053 2.58717 -1.64688 0.55528 2.69506 0.61548 -1.48612 0.65446 -1.42513 2.75645 -1.52230 2.68130 0.57970 -0.00090 -3.13727 3.09811 -0.03827 0.01046 3.13949 -3.07497 0.05406 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000410 0.000070 0.009181 0.002444 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.204487e-06 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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 11 11 11 12 13 13 14 14 15 15 16 16 17 12 14 11 26 13 27 15 29 19 12 16 17 17 18 10 18 30 10 19 12 13 20 21 14 22 15 23 24 25 18 19 28 1.4673 1.4915 1.4625 0.9906 1.4652 1.0012 1.4841 0.9879 1.2661 1.4802 1.4033 1.3948 1.3577 1.3923 1.42 1.3747 1.021 1.3132 1.482 1.5608 1.5404 1.1062 1.106 1.55 1.1038 1.5378 1.1053 1.1062 1.1049 1.4114 1.4427 1.0895 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 12 11 13 15 12 12 16 17 10 10 18 10 8 2 2 2 12 12 13 1 1 1 6 6 11 3 3 3 11 11 14 1 1 1 13 13 15 4 4 4 14 14 24 6 6 18 6 6 7 7 7 8 5 5 9 1 2 3 4 6 6 6 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 26 27 29 16 17 17 18 18 30 30 19 9 12 13 20 13 20 20 6 11 21 11 21 21 11 14 22 14 22 22 13 15 23 15 23 23 14 24 25 24 25 25 18 19 19 7 28 28 8 16 16 9 16 16 109.5883 110.0994 104.9762 110.4813 124.6616 128.3607 106.8295 103.5597 121.9363 114.1398 123.9234 124.357 119.4054 110.384 105.2733 112.2371 104.7607 112.0492 111.6807 109.6283 106.6064 109.0757 113.8022 105.6284 112.0557 108.6736 112.4452 110.9932 102.8017 110.0036 111.5794 105.9794 106.8453 108.303 114.3164 109.1475 111.8969 106.6529 110.4594 110.6026 108.7757 110.815 109.4894 104.4934 132.7338 122.7224 112.7917 121.1259 126.0664 129.205 112.3253 118.4687 119.7594 127.1914 113.0452 -DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 14 14 14 12 12 12 26 26 26 27 27 27 29 29 29 16 16 16 17 17 17 12 12 17 17 12 12 16 16 18 18 17 17 18 30 10 10 30 30 19 10 10 2 2 2 13 13 13 20 20 20 2 2 2 12 12 12 20 20 20 3 3 3 11 11 11 22 22 22 1 1 1 13 13 13 23 23 23 6 6 19 19 6 6 18 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 12 12 12 14 14 14 11 11 11 13 13 13 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 18 18 10 10 18 18 18 18 10 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 6 11 21 13 15 23 12 13 20 11 14 22 14 24 25 1 11 21 1 11 21 18 19 18 19 7 28 7 28 6 28 8 16 9 9 7 16 7 16 8 5 16 1 6 21 1 6 21 1 6 21 3 14 22 3 14 22 3 14 22 1 15 23 1 15 23 1 15 23 4 24 25 4 24 25 4 24 25 7 8 7 8 5 9 5 122.4488 -1.158 -122.3395 -18.5474 -140.8393 98.4587 -64.6052 -177.1385 61.1682 -175.8664 -62.7455 63.0394 165.2142 -76.7406 44.637 111.8351 -128.8935 -5.5563 -63.1442 56.1273 179.4644 -175.7014 6.9123 0.1873 -177.199 175.5285 -5.8431 -0.1584 178.47 0.054 -178.4934 179.7152 0.0727 1.0212 -179.2145 -179.6614 -0.0376 0.5978 -179.7784 0.1279 177.2937 -2.0415 -92.4307 146.5936 26.8312 20.4314 -100.5443 139.6932 141.6901 20.7144 -99.048 -154.9087 85.7452 -33.2083 88.6467 -30.6994 -149.6529 -32.8545 -152.2006 88.8459 -86.2249 31.1735 157.3377 30.4621 147.8605 -85.9753 148.309 -94.2926 31.8715 154.4669 35.3207 -85.0922 37.5658 -81.5803 158.0067 -87.1522 153.7017 33.2887 -0.166 -179.8509 177.5522 -2.1327 0.7399 180.0154 -176.2519 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 0 258.1267999999999 AuxInfo=1/0/N:15,17,14,16,13,11,18,19,12,7,8,9,10,6,4,3,2,5,1/CRV:2.3,4.3,7.3,8.3,10.2,12.2,13.2,18.1/rA:30OOOOO1NN2NN2N2CCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s8s9;s2;s1s6s11;s3s11;s1s13;s4s14;s6;s6s7;s7s8s16;s5s9s16;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.143252 0.000000 3.331646 3.466709 0.000000 3.613804 5.121770 2.604761 0.000000 3.956476 4.768895 6.321711 7.413685 0.000000 2.355642 3.660395 3.460293 4.774002 3.149908 0.000000 4.279933 5.701889 4.298158 5.457815 4.713994 2.294376 0.000000 5.586564 7.044229 6.595974 7.660500 4.073783 3.576734 2.535942 0.000000 5.352971 6.584309 7.240630 8.310660 2.342097 3.790548 4.116033 2.298040 0.000000 5.932038 7.300781 7.439102 8.492187 3.490470 4.119536 3.721705 1.364786 1.241795 0.000000 2.409998 1.422500 2.350803 4.215166 4.475414 2.499679 4.377236 5.986100 5.910807 6.443531 0.000000 1.429517 2.427831 3.218756 4.439692 3.207605 1.481846 3.731395 4.939512 4.646363 5.257039 1.558188 0.000000 2.426115 2.372565 1.428838 2.806653 5.653695 3.294130 4.823601 6.796532 6.984333 7.412394 1.550086 2.456520 0.000000 1.456989 3.205873 2.480036 2.356826 5.351615 3.254454 4.844267 6.611878 6.680076 7.145705 2.466675 2.386807 1.550582 0.000000 2.394729 4.643739 2.765851 1.444796 6.145409 3.716057 4.624306 6.567416 7.038636 7.283678 3.660359 3.409354 2.601663 1.533955 0.000000 3.360237 4.707288 4.840048 6.030036 2.395735 1.405220 2.318841 2.432819 2.406343 2.743686 3.744828 2.554309 4.679545 4.501964 4.862081 0.000000 3.152984 4.467272 3.043354 4.376643 4.441750 1.402919 1.362622 3.566869 4.554560 4.512010 3.094133 2.601685 3.462834 3.576523 3.559717 2.251489 0.000000 4.355693 5.808935 5.202045 6.343570 3.657641 2.251180 1.392570 1.402073 2.731456 2.379746 4.664435 3.687389 5.407084 5.283810 5.288771 1.423632 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 1.13234 0.85936 0.94482 0.90005 0.99327 1.31534 1.12898 0.17516 0.44848 0.33202 1.13228 0.85949 0.94186 0.91304 1.19073 0.98920 1.28386 0.42544 0.24196 0.45869 1.13225 0.85957 0.93430 0.91524 1.18187 1.05009 1.24092 0.40661 0.28595 0.47223 1.13226 0.85962 0.93565 0.90459 1.12368 1.11846 1.22542 0.35777 0.35311 0.47616 1.13244 0.85922 0.97315 0.83965 1.28260 1.07943 1.04930 0.42196 0.20910 0.34920 1.15927 0.83086 0.83484 0.71862 0.98530 1.00258 1.08424 0.09142 0.10555 0.34648 1.15983 0.83026 0.88929 0.77101 0.88327 1.10345 0.91477 -0.04873 0.29627 0.27613 1.15923 0.83098 0.83976 0.73395 0.96650 1.00729 1.11300 0.16021 0.18583 0.36379 1.15993 0.83001 0.91242 0.75818 1.03624 0.94008 0.90686 0.18609 0.06217 0.27762 1.16012 0.82984 0.93066 0.76440 1.10867 0.87895 0.83749 0.23908 0.04792 0.20587 1.17442 0.81398 0.74833 0.57073 0.88448 0.74624 0.93298 0.09791 -0.01528 0.20118 1.17450 0.81393 0.75362 0.60491 0.83760 0.86629 0.82243 0.03864 0.17371 0.07324 1.17443 0.81401 0.74834 0.56379 0.92915 0.79070 0.84083 0.19837 0.03268 0.06071 1.17445 0.81393 0.75307 0.53131 0.75111 0.90545 0.89812 0.01766 0.09502 0.09173 1.17441 0.81416 0.75137 0.61841 0.78746 0.89188 0.91326 0.11692 0.13125 0.19938 1.17424 0.81407 0.75595 0.34043 0.81973 0.92520 0.88090 0.00467 0.01158 0.19490 1.17445 0.81413 0.78453 0.46361 0.95846 0.78419 0.80982 0.09342 0.11636 0.19140 1.17429 0.81414 0.76354 0.31328 0.84106 0.89636 0.85080 -0.03941 0.16130 0.18634 1.17444 0.81397 0.79265 0.21241 0.86301 0.88396 0.79135 0.13885 0.08381 0.16896 0.50951 0.22455 0.49529 0.18928 0.51022 0.21806 0.51301 0.23517 0.51577 0.24036 0.51647 0.24777 0.48737 0.15405 0.46057 0.15094 0.49501 0.17184 0.48762 0.13773 0.48190 0.16719 -5.9566 4.1830 -2.0404 7.5592 -112.9338 -106.2161 -111.6851 0.8128 -14.6945 14.0333 -2.6555 4.0623 -1.4068 0.8128 -14.6945 14.0333 -80.2136 20.0890 -7.0792 -1.2751 103.5850 -16.3313 3.8940 -5.4655 -13.1552 -0.4015 -4699.4842 -1227.8772 -627.3378 -138.8510 -465.3432 -125.6865 91.7988 -239.7755 37.3659 -787.5061 -867.6516 -297.6924 46.5669 -119.4189 -41.3519 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 0 258.1267999999999 AuxInfo=1/0/N:15,17,14,16,13,11,18,19,12,7,8,9,10,6,4,3,2,5,1/CRV:2.3,4.3,7.3,8.3,10.2,12.2,13.2,18.1/rA:30OOOOO1NN2NN2N2CCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s8s9;s2;s1s6s11;s3s11;s1s13;s4s14;s6;s6s7;s7s8s16;s5s9s16;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.196570 0.000000 3.159866 3.633090 0.000000 3.668831 4.947481 2.689035 0.000000 4.138280 4.530303 6.241174 7.711602 0.000000 2.408941 3.732173 3.435441 5.231938 3.160437 0.000000 4.297629 5.817699 4.324051 6.230299 4.754684 2.292566 0.000000 5.654869 6.995428 6.549678 8.390990 4.109841 3.526494 2.499597 0.000000 5.545491 6.465945 7.236237 8.926639 2.379547 3.819052 4.177875 2.360582 0.000000 6.137495 7.278919 7.476092 9.253437 3.591063 4.171450 3.775204 1.420032 1.313249 0.000000 2.428639 1.462484 2.442346 4.242552 4.312780 2.547908 4.469254 5.944123 5.848368 6.454868 0.000000 1.467313 2.482990 3.146522 4.583602 3.201016 1.480157 3.724521 4.894368 4.667075 5.313978 1.560835 0.000000 2.428996 2.387195 1.465201 2.756876 5.592437 3.361126 4.944546 6.827898 7.025712 7.516872 1.540433 2.456485 0.000000 1.491485 3.017890 2.506723 2.423997 5.422842 3.477697 5.191100 6.898765 6.933452 7.493350 2.415303 2.417633 1.550039 0.000000 2.432859 4.522861 2.841243 1.484149 6.564297 4.297541 5.491754 7.413260 7.779065 8.165210 3.762847 3.623941 2.594349 1.537831 0.000000 3.479729 4.688935 4.814368 6.580791 2.427497 1.403342 2.328830 2.394024 2.439605 2.798834 3.728187 2.554000 4.727367 4.746531 5.546021 0.000000 3.130268 4.617450 3.069714 5.018515 4.452842 1.394783 1.357679 3.513214 4.590877 4.557337 3.217031 2.588200 3.591290 3.883431 4.300383 2.246819 0.000000 4.421136 5.820785 5.184336 7.047909 3.693777 2.225463 1.392328 1.374677 2.792158 2.443654 4.671112 3.663164 5.471876 5.585038 6.114988 1.411362 2.160619 0.000000 4.182152 5.021014 5.983746 7.624703 1.266129 2.607381 3.695229 2.846875 1.482022 2.473409 4.433964 3.230907 5.628554 5.534058 6.494787 1.442685 3.673417 2.504924 0.000000 3.320991 2.141720 2.536518 4.855106 4.549028 2.628773 4.158155 5.666741 5.785811 6.261232 1.106184 2.226245 2.203544 3.368364 4.545508 3.693919 3.043449 4.434460 4.493639 0.000000 2.106429 2.569074 4.208424 5.505883 2.318509 2.072724 4.339501 4.961479 4.197819 5.077431 2.226199 1.106016 3.347979 3.172049 4.463022 2.580017 3.413157 3.922774 2.717785 2.855069 0.000000 3.348856 2.433639 2.126959 2.910540 6.370185 4.392421 5.982595 7.855384 7.957892 8.506267 2.180494 3.379080 1.103786 2.208954 3.152298 5.725560 4.641528 6.509736 6.534258 2.739139 4.112300 0.000000 2.116976 2.911891 3.412392 2.927617 5.666820 4.270142 6.174996 7.699964 7.447374 8.150015 2.864706 2.978301 2.179027 1.105284 2.203264 5.437781 4.875622 6.429170 6.006412 3.923911 3.427970 2.387275 0.000000 2.470945 5.000167 2.840709 2.138687 6.388508 3.868368 4.687301 6.665720 7.282746 7.518886 3.979174 3.580609 3.011735 2.164152 1.106159 5.041058 3.631672 5.403475 6.116934 4.606866 4.493144 3.802999 3.064683 0.000000 2.904177 5.143054 3.935929 2.139503 6.960473 5.041842 6.300787 8.044669 8.251471 8.699701 4.585310 4.281836 3.516449 2.189343 1.104870 6.176393 5.174124 6.809668 6.987397 5.472731 4.948766 3.951479 2.415707 1.805501 0.000000 3.687752 0.990614 4.405014 5.884092 3.975644 3.819193 5.927086 6.771083 5.988403 6.890353 2.028770 2.710168 3.273138 3.826343 5.350706 4.511761 4.863105 5.719870 4.597623 2.435228 2.439693 3.404334 3.718118 5.737347 5.937637 0.000000 3.593147 4.326565 1.001195 1.917266 7.073146 4.255064 4.998941 7.310160 8.071165 8.281392 3.285788 3.913930 1.976709 2.661089 2.500129 5.637122 3.797915 5.949176 6.824136 3.502540 4.973186 2.363339 3.508822 2.591142 3.560825 5.184245 0.000000 3.166814 4.569661 2.181333 4.183158 5.327307 2.168715 2.184449 4.550830 5.666392 5.641023 3.109243 2.887516 3.044077 3.497124 3.716217 3.281506 1.089460 3.224698 4.674147 2.949720 3.902389 4.040940 4.562376 3.070866 4.700975 5.011439 2.815939 0.000000 4.439983 5.920189 3.542467 0.987886 8.539515 6.031706 6.844956 9.036171 9.670040 9.940634 5.217708 5.465108 3.742170 3.289230 2.050524 7.343646 5.717963 7.722483 8.412919 5.814471 6.379727 3.861242 3.716338 2.530468 2.342246 6.856420 2.669887 4.860158 0.000000 6.470203 7.880017 7.108558 8.957028 5.124726 4.346484 2.834078 1.021015 3.235875 2.060305 6.756502 5.772943 7.547496 7.657409 8.043684 3.348046 4.064136 2.121042 3.864313 6.407186 5.927656 8.581028 8.519070 7.214032 8.694985 7.692351 7.821371 5.010350 9.545707 0.000000 0.7812243 0.2268895 0.2002692 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= 208 208 208 208 208 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9316 NPrTT= 48637 LenC2= 8277 LenP2D= 27458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.65D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 207 207 207 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -997.808203396619 -997.768369607551 0.039833789068 -997.699207222378 0.069162385174 -997.709103440861 -0.009896218483 -998.080270470622 -0.371167029761 -998.085366979739 -0.005096509117 -998.113477642742 -0.028110663003 -998.115932716137 -0.002455073395 -998.116115216161 -0.000182500024 -998.116150325070 -0.000035108910 -998.116222801718 -0.000072476647 -998.116220261018 0.000002540700 -998.116223793165 -0.000003532147 -998.116223756043 0.000000037122 -998.116223918631 -0.000000162588 -998.116223940975 -0.000000022344 -998.116223941357 -0.000000000382 -998.116223941399 -0.000000000042 -998.116223941407 -0.000000000008 -998.116223941 19 9.946869020687e+02 -5.395991883370e+03 1.873778764067e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.34349997e+00 1.64573518e+00 -8.02741968e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.003297171 -0.006364703 0.016773009 -0.007625834 -0.026436878 -0.004076961 -0.005065261 0.027136189 -0.018692951 -0.021820641 0.006603543 -0.008899987 -0.016074349 -0.079811036 0.021964297 0.015614855 0.005290863 -0.004437883 0.000012370 0.002774304 -0.000221004 -0.048327421 0.009317733 -0.017398665 -0.015245420 -0.072698578 0.022633228 0.062828353 0.060434248 -0.003787346 -0.002030275 -0.001474277 0.006965860 0.010389379 0.001033457 -0.001823403 -0.001335592 -0.001177325 -0.002589554 -0.007005698 -0.007216810 0.014067479 0.001895926 -0.001121392 0.000598114 0.003853355 0.005846394 0.000044816 0.008084389 -0.000812113 0.001399823 -0.005822463 -0.005344623 -0.000361736 0.004236600 0.080734441 -0.026911655 -0.001643615 0.004652526 0.005906859 -0.000443626 0.011589570 -0.012831943 0.007019135 -0.003127836 0.003854195 -0.002914521 0.007435252 -0.005737511 0.004386046 -0.004368912 0.002188293 0.003582183 -0.003150499 0.001829090 0.002436931 -0.003777751 0.000216753 0.005250555 -0.004533214 0.004455120 0.003482702 -0.003120152 0.000328459 -0.005454426 0.006344306 0.001473266 0.004439191 -0.004656730 0.003071940 0.080734441 0.019818098 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -998.143845204459 -998.144047975733 -0.000202771274 -998.144024018325 0.000023957408 -998.144051897582 -0.000027879257 -998.144052430449 -0.000000532867 -998.144086786723 -0.000034356274 -998.144086421171 0.000000365552 -998.144087089785 -0.000000668614 -998.144087204506 -0.000000114720 -998.144087285314 -0.000000080808 -998.144087290790 -0.000000005476 -998.144087290987 -0.000000000197 -998.144087291024 -0.000000000037 -998.144087291015 0.000000000010 -998.144087291 14 9.939530284773e+02 -5.348194920811e+03 1.850326490860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808386 -18.793819 -18.791497 -18.777149 -18.754757 -14.108422 -14.101434 -14.093226 -14.050024 -14.029851 -10.020240 -10.017568 -10.006080 -9.988886 -9.988153 -9.979685 -9.977909 -9.977733 -9.976231 -1.012692 -0.993377 -0.973887 -0.966670 -0.953692 -0.953243 -0.943007 -0.876031 -0.841497 -0.755962 -0.730277 -0.721898 -0.664431 -0.649635 -0.624150 -0.602738 -0.578676 -0.553356 -0.536196 -0.528783 -0.513377 -0.500617 -0.489615 -0.473899 -0.457480 -0.452281 -0.442508 -0.441600 -0.425705 -0.419239 -0.396197 -0.388342 -0.378265 -0.375599 -0.364110 -0.361568 -0.336638 -0.323009 -0.318688 -0.311030 -0.306544 -0.294363 -0.272751 -0.266656 -0.262284 -0.253178 -0.247415 -0.243473 -0.237321 -0.221667 -0.204459 -0.111612 -0.083971 -0.031965 -0.016377 0.004443 0.036306 0.045245 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1.621835 1.700671 1.720173 1.781968 1.802772 22.293229 22.404156 22.453180 22.495392 22.539310 22.569863 22.586447 22.619295 22.643687 31.320147 31.422238 31.465141 31.492703 31.533395 41.428141 41.500526 41.522476 41.545254 41.549545 29.119432 29.116919 29.117992 29.117792 29.117472 22.048708 22.044294 22.043934 22.045666 22.047017 15.956369 15.958769 15.952988 15.954810 15.958052 15.959038 15.958344 15.957574 15.951984 1.972346 2.127325 2.243739 2.345577 2.545458 2.584719 2.603397 2.194388 2.140349 1.887527 1.840006 1.824957 1.814613 1.868660 1.903729 1.632489 1.639470 1.728411 1.603958 1.645142 1.652585 1.637927 1.667051 1.256345 1.571011 1.318252 1.462733 1.660265 1.565401 1.737272 1.495811 1.518260 2.263484 1.770734 1.567666 1.631730 1.959129 2.215767 2.225029 1.910285 1.985542 1.926224 1.737834 2.125493 2.133550 2.214638 2.242118 2.385246 2.251265 1.977690 2.336764 2.179293 2.000553 2.062919 1.671707 1.935082 1.894317 1.962301 2.024117 2.141020 2.004813 2.044142 1.874902 1.814202 1.733694 1.466811 2.134868 1.853541 2.075762 1.821238 1.952566 2.125194 2.208779 2.308395 1.508871 1.737409 1.563692 1.668378 1.697623 1.964802 2.040371 1.731239 1.646384 2.130480 1.611620 1.871297 2.257584 2.016940 1.805113 1.636697 1.885398 1.803627 2.051032 2.066322 2.122707 2.330832 2.099754 2.055107 1.944781 1.789393 2.254449 2.058904 2.235661 2.032435 2.062309 2.515656 1.893467 2.257255 2.206071 2.063688 2.032035 1.712833 2.555406 2.254687 2.524525 2.904906 2.001464 2.661677 2.237515 2.004835 2.244105 2.235673 2.377742 2.418644 2.108622 2.130749 2.066595 2.525750 2.553790 2.482161 2.703779 2.771367 2.705839 2.572038 2.747667 2.848006 2.766118 3.002516 2.657357 2.656785 2.737014 2.862541 2.772482 2.882065 2.696755 2.805601 2.877683 2.868763 2.880704 2.869240 2.961726 2.979583 2.893168 2.727553 2.581319 2.974772 2.983336 3.035788 2.962996 3.040322 3.629380 3.129484 3.243272 3.180987 3.743138 3.706137 3.387991 3.779709 4.214483 4.505175 5.026595 5.081742 5.281799 5.003628 57.410320 57.413176 57.401393 57.410202 57.400844 57.401898 57.390628 57.372727 57.392521 80.102745 80.064496 80.071451 80.047122 80.068126 105.852028 105.846569 105.845597 105.845397 105.842635 9.939530284773D+02 PT4189.399S 2018-04-10T10:08:02.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O O N N N N N C C C C C C C C C H H H H H H H H H H H -0.229796 -0.436562 -0.479028 -0.486734 -0.196039 -0.159163 -0.075548 -0.360551 -0.069586 -0.003002 -0.154976 -0.158865 -0.153009 -0.031851 -0.398499 0.078332 -0.190357 0.038298 0.076601 0.265935 0.315429 0.271715 0.251823 0.243876 0.235763 0.358583 0.388492 0.333149 0.374654 0.350914 0.00000 -14.10842 -14.10143 -14.09323 -14.05002 -14.02985 -10.02024 -10.01757 -10.00608 -9.98889 -9.98815 -9.97969 -9.97791 -9.97773 -9.97623 -1.01269 -0.99338 -0.97389 -0.96667 -0.95369 -0.95324 -0.94301 -0.87603 -0.84150 -0.75596 -0.73028 -0.72190 -0.66443 -0.64963 -0.62415 -0.60274 -0.57868 -0.55336 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80839 -18.79382 -18.79150 -18.77715 -18.75476 -14.10842 -14.10143 -14.09323 -14.05002 -14.02985 -10.02024 -10.01757 -10.00608 -9.98889 -9.98815 -9.97969 -9.97791 -9.97773 -9.97623 -1.01269 -0.99338 -0.97389 -0.96667 -0.95369 -0.95324 -0.94301 -0.87603 -0.84150 -0.75596 -0.73028 -0.72190 -0.66443 -0.64963 -0.62415 -0.60274 -0.57868 -0.55336 -0.53620 -0.52878 -0.51338 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6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 1.13242 0.85928 0.94846 0.92103 0.94611 1.30923 1.14638 0.17889 0.45487 0.36798 1.13235 0.85945 0.94447 0.92487 1.12812 0.95721 1.35387 0.39189 0.23380 0.52355 1.13230 0.85951 0.93840 0.92473 1.16513 1.01549 1.26974 0.39228 0.28829 0.49692 1.13232 0.85959 0.93818 0.91616 1.08016 1.21615 1.14776 0.32675 0.43721 0.44479 1.13254 0.85915 0.97554 0.86766 1.27350 1.05156 1.04075 0.43660 0.24663 0.36990 1.15925 0.83089 0.83409 0.71592 0.97746 1.00916 1.09104 0.07830 0.11608 0.35228 1.15985 0.83023 0.89214 0.77263 0.88898 1.09024 0.92015 -0.05706 0.28472 0.28552 1.15925 0.83098 0.84057 0.74308 0.97051 0.99984 1.10472 0.14301 0.20237 0.37856 1.16013 0.82986 0.92311 0.79984 0.99774 0.93704 0.87477 0.16356 0.10355 0.28308 1.16046 0.82955 0.95184 0.82796 1.06680 0.82937 0.81848 0.24719 0.05011 0.22411 1.17444 0.81399 0.74519 0.57878 0.88934 0.73009 0.93329 0.09821 -0.00604 0.19977 1.17449 0.81393 0.75106 0.60375 0.82970 0.86603 0.82871 0.00620 0.17161 0.07458 1.17443 0.81400 0.74624 0.56826 0.92576 0.77010 0.85919 0.17571 0.02964 0.08336 1.17447 0.81398 0.75128 0.53649 0.72508 0.93873 0.87966 -0.00924 0.12931 0.06809 1.17443 0.81417 0.74778 0.62823 0.80840 0.91419 0.85659 0.13033 0.16815 0.15092 1.17420 0.81410 0.75695 0.31074 0.81926 0.93315 0.88649 -0.01104 0.00991 0.19624 1.17446 0.81412 0.78849 0.45435 0.96833 0.79223 0.79193 0.09252 0.11797 0.17813 1.17427 0.81412 0.76742 0.28950 0.84930 0.90067 0.85246 -0.05811 0.15599 0.18461 1.17450 0.81402 0.78993 0.24772 0.85087 0.87172 0.78170 0.11501 0.09054 0.17922 0.51118 0.22582 0.50479 0.19830 0.51150 0.21465 0.51494 0.23302 0.51052 0.25009 0.51578 0.25050 0.48321 0.15708 0.46352 0.14744 0.49727 0.17382 0.48238 0.14059 0.48354 0.16401 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 O O O O O N N N N N C C C C C C C C C H H H H H H H H H H H -0.264661 -0.449577 -0.482782 -0.499062 -0.253838 -0.164456 -0.067419 -0.372881 -0.072682 -0.005873 -0.157052 -0.120055 -0.146690 -0.007848 -0.393173 0.109999 -0.172529 0.069775 0.084772 0.263005 0.296910 0.273852 0.252044 0.239383 0.233720 0.359702 0.389036 0.328905 0.377029 0.352444 0.00000 -2.52714233e+00 1.58971822e+00 -3.82739223e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4234 4.0407 -0.9728 7.6507 -103.9003 -110.3146 -113.3505 2.4568 -17.0151 10.4511 5.2882 -1.1261 -4.1621 2.4568 -17.0151 10.4511 -145.2069 2.9934 9.6466 -10.9350 128.2881 9.9265 1.6319 -2.2166 -3.3700 1.7396 -4864.5599 -1192.6484 -571.2066 -124.6549 -465.9744 -43.9980 100.4061 -139.3784 62.6003 -890.2561 -910.1032 -305.9180 75.1123 -92.7900 -21.4405 0 -998.1440873 5.598E-9 1.361E-4 3.9316164,-0.837225,-3.0943913,1.8265995,-12.6503125,7.7701328 C01 [X(C9H11N5O5)] -2.5271423 1.5897182 -0.3827392 @ 0.000053144 0.000127062 0.000269886 -0.000160872 -0.000439691 -0.000042500 -0.000014984 0.000072427 -0.000053279 -0.000054541 -0.000039798 -0.000137179 -0.000093748 -0.000089946 0.000026178 0.000040332 -0.000200783 -0.000343487 0.000044115 -0.000118769 -0.000102916 -0.000118951 0.000047449 -0.000076164 0.000028978 0.000329835 -0.000150906 0.000012903 -0.000422987 0.000174059 0.000077834 0.000184382 0.000140658 0.000014087 -0.000038942 -0.000150510 0.000048743 0.000198000 -0.000212448 -0.000066676 -0.000198218 0.000018816 -0.000055993 0.000129179 0.000154559 -0.000155719 0.000284959 0.000253541 0.000057172 0.000247857 0.000198162 -0.000078826 -0.000099980 -0.000034473 0.000357402 -0.000007991 0.000033286 -0.000059374 0.000037171 0.000049327 -0.000009868 0.000074956 -0.000115187 0.000057899 -0.000083583 0.000050769 0.000002332 0.000050118 -0.000051759 0.000033465 -0.000003904 0.000008165 -0.000011348 -0.000020085 0.000011730 0.000058937 0.000037464 0.000004921 0.000018209 -0.000069858 -0.000017836 0.000007930 -0.000070167 0.000033043 0.000012250 0.000048005 0.000077144 -0.000044830 0.000035840 -0.000015598 258.1267999999999 AuxInfo=1/0/N:15,17,14,16,13,11,18,19,12,7,8,9,10,6,4,3,2,5,1/CRV:2.3,4.3,7.3,8.3,10.2,12.2,13.2,18.1/rA:30OOOOO1NN2NN2N2CCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s8s9;s2;s1s6s11;s3s11;s1s13;s4s14;s6;s6s7;s7s8s16;s5s9s16;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000292118 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H11N5O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.1267999999999 0 1 AuxInfo=1/0/N:15,17,14,16,13,11,18,19,12,7,8,9,10,6,4,3,2,5,1/CRV:2.3,4.3,7.3,8.3,10.2,12.2,13.2,18.1/rA:30OOOOO1NN2NN2N2CCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s8s9;s2;s1s6s11;s3s11;s1s13;s4s14;s6;s6s7;s7s8s16;s5s9s16;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12893.inp" -scrdir="/scratch/" chk=000292118-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 000292118 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 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000448 0.000155 0.078034 0.027302 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.143573e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1505.7712208090 212 500 212 70 70 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 30 30 30 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 0 258.1267999999999 AuxInfo=1/0/N:15,17,14,16,13,11,18,19,12,7,8,9,10,6,4,3,2,5,1/CRV:2.3,4.3,7.3,8.3,10.2,12.2,13.2,18.1/rA:30OOOOO1NN2NN2N2CCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s8s9;s2;s1s6s11;s3s11;s1s13;s4s14;s6;s6s7;s7s8s16;s5s9s16;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.196570 0.000000 3.159867 3.633090 0.000000 3.668832 4.947481 2.689035 0.000000 4.138280 4.530304 6.241175 7.711603 0.000000 2.408940 3.732174 3.435442 5.231938 3.160437 0.000000 4.297629 5.817699 4.324050 6.230299 4.754685 2.292566 0.000000 5.654869 6.995429 6.549678 8.390990 4.109842 3.526494 2.499597 0.000000 5.545490 6.465945 7.236237 8.926639 2.379548 3.819052 4.177875 2.360582 0.000000 6.137495 7.278920 7.476092 9.253438 3.591064 4.171450 3.775205 1.420032 1.313249 0.000000 2.428639 1.462484 2.442346 4.242552 4.312780 2.547908 4.469253 5.944123 5.848368 6.454868 0.000000 1.467313 2.482990 3.146522 4.583602 3.201016 1.480157 3.724521 4.894368 4.667075 5.313978 1.560835 0.000000 2.428997 2.387196 1.465201 2.756875 5.592437 3.361126 4.944547 6.827899 7.025713 7.516873 1.540433 2.456486 0.000000 1.491486 3.017890 2.506723 2.423997 5.422842 3.477697 5.191100 6.898766 6.933452 7.493351 2.415303 2.417633 1.550039 0.000000 2.432860 4.522861 2.841243 1.484149 6.564298 4.297541 5.491754 7.413261 7.779065 8.165210 3.762847 3.623942 2.594348 1.537832 0.000000 3.479729 4.688936 4.814368 6.580791 2.427498 1.403341 2.328830 2.394025 2.439605 2.798835 3.728187 2.554000 4.727368 4.746531 5.546022 0.000000 3.130268 4.617450 3.069714 5.018515 4.452844 1.394784 1.357679 3.513215 4.590877 4.557337 3.217031 2.588200 3.591291 3.883431 4.300384 2.246820 0.000000 4.421135 5.820785 5.184336 7.047909 3.693778 2.225463 1.392328 1.374677 2.792158 2.443654 4.671112 3.663164 5.471876 5.585038 6.114988 1.411362 2.160619 0.000000 4.182152 5.021014 5.983747 7.624704 1.266130 2.607381 3.695229 2.846875 1.482022 2.473409 4.433965 3.230907 5.628555 5.534059 6.494788 1.442685 3.673418 2.504924 0.000000 3.320990 2.141720 2.536517 4.855105 4.549028 2.628773 4.158154 5.666742 5.785811 6.261232 1.106183 2.226245 2.203544 3.368363 4.545508 3.693919 3.043448 4.434459 4.493639 0.000000 2.106429 2.569075 4.208425 5.505883 2.318509 2.072724 4.339501 4.961480 4.197819 5.077431 2.226200 1.106017 3.347980 3.172049 4.463023 2.580018 3.413157 3.922774 2.717786 2.855070 0.000000 3.348857 2.433639 2.126959 2.910539 6.370186 4.392422 5.982595 7.855385 7.957892 8.506268 2.180495 3.379081 1.103786 2.208955 3.152298 5.725561 4.641528 6.509736 6.534259 2.739139 4.112301 0.000000 2.116976 2.911891 3.412392 2.927616 5.666820 4.270142 6.174996 7.699965 7.447374 8.150015 2.864707 2.978301 2.179026 1.105283 2.203263 5.437782 4.875622 6.429170 6.006413 3.923910 3.427971 2.387275 0.000000 2.470946 5.000167 2.840709 2.138688 6.388509 3.868368 4.687302 6.665720 7.282746 7.518887 3.979174 3.580609 3.011735 2.164153 1.106159 5.041058 3.631672 5.403474 6.116934 4.606865 4.493144 3.803000 3.064683 0.000000 2.904177 5.143054 3.935930 2.139503 6.960474 5.041842 6.300788 8.044669 8.251471 8.699701 4.585310 4.281836 3.516449 2.189343 1.104871 6.176393 5.174125 6.809668 6.987398 5.472730 4.948767 3.951479 2.415707 1.805501 0.000000 3.687752 0.990614 4.405015 5.884091 3.975645 3.819194 5.927086 6.771084 5.988404 6.890354 2.028771 2.710169 3.273138 3.826343 5.350706 4.511762 4.863105 5.719871 4.597624 2.435229 2.439693 3.404334 3.718118 5.737347 5.937637 0.000000 3.593148 4.326565 1.001195 1.917266 7.073147 4.255065 4.998942 7.310161 8.071165 8.281393 3.285788 3.913930 1.976709 2.661090 2.500128 5.637122 3.797916 5.949176 6.824137 3.502540 4.973187 2.363339 3.508822 2.591143 3.560826 5.184245 0.000000 3.166813 4.569661 2.181332 4.183158 5.327308 2.168715 2.184449 4.550831 5.666393 5.641024 3.109242 2.887516 3.044077 3.497124 3.716216 3.281506 1.089460 3.224698 4.674148 2.949719 3.902389 4.040940 4.562375 3.070866 4.700974 5.011439 2.815939 0.000000 4.439984 5.920189 3.542467 0.987887 8.539516 6.031706 6.844956 9.036172 9.670040 9.940635 5.217708 5.465109 3.742170 3.289231 2.050523 7.343646 5.717963 7.722483 8.412920 5.814471 6.379727 3.861242 3.716338 2.530468 2.342246 6.856420 2.669888 4.860158 0.000000 6.470202 7.880017 7.108558 8.957028 5.124726 4.346484 2.834078 1.021014 3.235875 2.060305 6.756502 5.772943 7.547496 7.657409 8.043684 3.348046 4.064136 2.121042 3.864313 6.407186 5.927656 8.581028 8.519069 7.214032 8.694984 7.692352 7.821372 5.010350 9.545706 0.000000 C9H11N5O5 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 0 258.1267999999999 AuxInfo=1/0/N:15,17,14,16,13,11,18,19,12,7,8,9,10,6,4,3,2,5,1/CRV:2.3,4.3,7.3,8.3,10.2,12.2,13.2,18.1/rA:30OOOOO1NN2NN2N2CCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s8s9;s2;s1s6s11;s3s11;s1s13;s4s14;s6;s6s7;s7s8s16;s5s9s16;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7812242 0.2268895 0.2002692 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= 9316 NPrTT= 48637 LenC2= 8277 LenP2D= 27458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.65D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 207 207 207 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -997.833479255992 -997.798903967974 0.034575288018 -997.732144587057 0.066759380918 -997.695227411984 0.036917175073 -998.095121224111 -0.399893812127 -998.094483604020 0.000637620091 -998.139818514700 -0.045334910680 -998.143347720267 -0.003529205567 -998.143856600745 -0.000508880477 -998.143952081750 -0.000095481006 -998.143957415922 -0.000005334172 -998.144066939978 -0.000109524056 -998.144060805263 0.000006134715 -998.144067792844 -0.000006987581 -998.144067758958 0.000000033886 -998.144067914353 -0.000000155395 -998.144067935174 -0.000000020820 -998.144067935937 -0.000000000763 -998.144067936010 -0.000000000074 -998.144067935998 0.000000000013 -998.144067936 20 9.939530408362e+02 -5.348194510195e+03 1.850326180614e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 939524096 MDV= 684473432 LenX= 684473432 LenY= 684428047 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= 22578 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735067. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.07D-14 1.08D-09 XBig12= 4.85D+02 1.42D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.07D-14 1.08D-09 XBig12= 3.36D+02 3.34D+00. 90 vectors produced by pass 2 Test12= 1.07D-14 1.08D-09 XBig12= 1.60D+00 9.32D-02. 90 vectors produced by pass 3 Test12= 1.07D-14 1.08D-09 XBig12= 1.99D-03 4.33D-03. 77 vectors produced by pass 4 Test12= 1.07D-14 1.08D-09 XBig12= 4.45D-07 4.41D-05. 18 vectors produced by pass 5 Test12= 1.07D-14 1.08D-09 XBig12= 3.27D-11 8.74D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.08D-09 XBig12= 8.23D-15 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 457 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.891 -2.858 152.976 -1.917 11.350 92.543 324.817 -1.004 395.761 -13.004 62.898 160.763 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2139.300S 2018-04-10T10:17:05.000+02:00 -18.80839 -18.79384 -18.79151 -18.77713 -18.75476 -14.10842 -14.10143 -14.09323 -14.05002 -14.02986 -10.02024 -10.01758 -10.00607 -9.98889 -9.98816 -9.97968 -9.97790 -9.97772 -9.97623 -1.01269 -0.99338 -0.97389 -0.96667 -0.95370 -0.95324 -0.94300 -0.87603 -0.84150 -0.75596 -0.73027 -0.72190 -0.66443 -0.64964 -0.62415 -0.60274 -0.57868 -0.55336 -0.53620 -0.52879 -0.51338 -0.50062 -0.48962 -0.47390 -0.45748 -0.45228 -0.44251 -0.44160 -0.42571 -0.41924 -0.39620 -0.38835 -0.37827 -0.37560 -0.36411 -0.36157 -0.33664 -0.32301 -0.31869 -0.31103 -0.30654 -0.29436 -0.27276 -0.26666 -0.26229 -0.25318 -0.24742 -0.24347 -0.23732 -0.22167 -0.20446 -0.11161 -0.08397 -0.03197 -0.01637 0.00444 0.03631 0.04524 0.05375 0.06107 0.06258 0.06817 0.08023 0.08344 0.10146 0.10795 0.11247 0.11988 0.12318 0.12500 0.13274 0.14078 0.14230 0.15930 0.16976 0.17119 0.18892 0.19047 0.20869 0.21775 0.22830 0.23770 0.24699 0.25328 0.25744 0.26399 0.27423 0.28572 0.29261 0.30224 0.30694 0.31705 0.32309 0.32610 0.33127 0.34495 0.35200 0.35548 0.36250 0.37645 0.38427 0.40391 0.41004 0.41160 0.41586 0.42904 0.43234 0.44262 0.44965 0.46751 0.47132 0.48261 0.49155 0.50608 0.51563 0.53985 0.55034 0.55725 0.59058 0.60175 0.61263 0.62214 0.62485 0.63123 0.65225 0.65775 0.66273 0.69643 0.70238 0.73386 0.75527 0.77884 0.78697 0.79476 0.81144 0.81439 0.82645 0.84271 0.85606 0.86319 0.87476 0.89156 0.89826 0.90221 0.92518 0.94790 0.96441 0.98176 0.99718 1.01568 1.03848 1.04291 1.06040 1.07015 1.08253 1.10778 1.14260 1.15975 1.19551 1.22122 1.24755 1.26446 1.31600 1.32273 1.35495 1.36557 1.40027 1.45496 1.49826 1.62183 1.70066 1.72017 1.78199 1.80277 22.29323 22.40416 22.45317 22.49539 22.53931 22.56986 22.58645 22.61929 22.64369 31.32015 31.42224 31.46513 31.49270 31.53339 41.42813 41.50051 41.52249 41.54524 41.54954 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 O O O O O N N N N N C C C C C C C C C H H H H H H H H H H H -0.264630 -0.449560 -0.482880 -0.499055 -0.253836 -0.164255 -0.067341 -0.372924 -0.072720 -0.005870 -0.157078 -0.120409 -0.146525 -0.007717 -0.393229 0.109810 -0.172576 0.069832 0.084819 0.263074 0.297008 0.273823 0.252006 0.239380 0.233742 0.359712 0.389032 0.328889 0.377037 0.352442 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 O O O O O N N N N N C C C C C C C C C -0.264630 -0.089848 -0.093849 -0.122017 -0.253836 -0.164255 -0.067341 -0.020482 -0.072720 -0.005870 0.105996 0.176600 0.127298 0.244289 0.079892 0.109810 0.156313 0.069832 0.084819 0.00000 2.52677379e+00 -1.63300198e+00 -9.24398127e-02 1.92891028e+02 -2.85769769e+00 1.52976452e+02 -1.91742801e+00 1.13497015e+01 9.25430277e+01 -17.3314 -2.3290 0.0007 0.0007 0.0009 4.4547 22.2166 39.7754 64.6423 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.8949 39.7608 64.4863 88.7823 113.9078 118.8503 126.6058 175.6328 188.8363 223.7573 248.2433 265.0018 291.6591 307.1247 326.2710 335.9148 356.0004 394.5503 437.9072 456.4701 481.5090 517.7900 530.2427 568.8818 589.6423 636.2165 643.6597 661.7938 675.9968 691.3514 717.8067 729.7267 757.0235 796.0134 813.7641 852.7390 887.3409 898.0577 898.8210 925.7071 929.3025 946.2965 969.5077 1002.6122 1008.0967 1031.9063 1059.3685 1084.4283 1104.7422 1146.5544 1159.6719 1184.2110 1193.1620 1211.5920 1220.1318 1224.3237 1265.5398 1273.2152 1284.4304 1304.1543 1309.1455 1318.3396 1334.5876 1353.8729 1377.7394 1386.2304 1418.5848 1428.2225 1436.4173 1477.1825 1487.5800 1538.0514 1632.0609 2999.8604 3024.1727 3026.0972 3028.1882 3053.9661 3071.0154 3211.6691 3391.9618 3569.4840 3574.5798 3603.0696 6.8508 5.7241 9.3618 3.2971 7.9552 5.9914 6.8551 7.2794 6.7207 5.7168 6.4581 5.3459 4.9112 1.3225 1.4026 2.8012 6.9951 4.6256 5.6714 6.0127 8.9689 10.1280 8.8479 3.8540 11.8031 4.6647 9.0396 1.4352 4.2674 1.6027 2.1155 4.6343 9.8687 6.4580 4.3422 6.5446 3.6962 2.4788 2.3013 4.6932 5.0174 3.6261 3.1655 4.0602 2.9169 4.4232 2.5230 4.5425 1.9724 2.0053 1.5018 1.1999 1.9361 1.2151 3.4207 1.2235 3.2357 1.3116 1.2257 1.4423 1.7211 2.2753 1.3987 1.4342 2.2958 1.8754 1.5778 1.7647 2.2337 1.0767 3.5369 11.4701 10.6249 1.0563 1.0877 1.0866 1.0874 1.0889 1.1079 1.1026 1.0648 1.0666 1.0808 1.0670 0.0019 0.0053 0.0229 0.0153 0.0608 0.0499 0.0647 0.1323 0.1412 0.1686 0.2345 0.2212 0.2461 0.0735 0.0880 0.1862 0.5223 0.4242 0.6408 0.7382 1.2252 1.5999 1.4657 0.7349 2.4178 1.1125 2.2065 0.3704 1.1490 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