Gaussian 09 GINC-KIMIK2023 CBGUSER 000005792 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.16259999999988 0 1 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,7,6,8,4,5,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.2/rA:29ONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s3s4;s2;s4;s3s6;s6;s8;s7;s7;s9;s10s13;s11;s12;s15s16;s4;s2;s9;s10;s11;s12;s13;s14;s1;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17375.inp" -scrdir="/scratch/" chk=000005792.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005792 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 16 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 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 1 1 2 2 2 3 3 4 4 4 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 4 26 5 6 19 5 8 5 7 18 8 9 11 12 10 13 20 14 21 15 22 16 23 14 24 25 17 27 17 28 29 1.4417 0.9729 1.3671 1.3714 1.0115 1.3143 1.376 1.4748 1.5312 1.098 1.3921 1.3953 1.3754 1.3755 1.4052 1.3987 1.0841 1.4004 1.0853 1.395 1.0856 1.3948 1.0851 1.3968 1.0872 1.087 1.3948 1.0861 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 6 5 1 1 1 5 5 7 2 2 3 2 2 8 4 4 11 3 3 6 6 6 13 8 8 14 7 7 15 7 7 16 9 9 14 10 10 13 11 11 17 12 12 17 15 15 16 1 2 2 2 3 4 4 4 4 4 4 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 26 6 19 19 8 5 7 18 7 18 18 3 4 4 8 9 9 11 12 12 6 10 10 13 20 20 14 21 21 15 22 22 16 23 23 14 24 24 13 25 25 17 27 27 17 28 28 16 29 29 107.6793 107.7766 126.3474 125.876 105.036 109.3284 109.8817 104.9334 114.3096 110.0318 107.9328 111.9656 121.2917 126.7427 104.3891 132.2895 123.3214 118.5727 118.5683 122.859 110.8326 130.0013 119.1661 116.7456 121.8604 121.394 118.4984 121.05 120.4516 118.5738 121.7562 119.6699 118.5705 122.6601 118.7632 121.2524 119.3219 119.4257 121.0162 119.4286 119.5552 119.9917 120.0016 120.0066 119.9998 120.0141 119.9857 120.0052 119.9997 119.9951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 6 6 19 19 5 5 19 19 8 8 5 5 1 1 7 7 18 18 1 1 5 5 18 18 2 2 9 9 2 2 8 8 4 4 12 12 4 4 11 11 3 3 6 6 6 6 20 20 8 8 21 21 7 7 22 22 7 7 23 23 9 9 24 24 11 11 27 27 12 12 28 28 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 4 4 4 5 5 5 5 6 6 6 6 5 5 8 8 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 5 7 18 3 4 3 4 8 9 8 9 2 4 6 10 2 3 2 3 2 3 11 12 11 12 11 12 3 10 3 10 13 20 13 20 15 22 15 22 16 23 16 23 14 21 14 21 14 24 14 24 13 25 13 25 17 27 17 27 17 28 17 28 10 25 10 25 16 29 16 29 15 29 15 29 179.2865 -54.5034 61.3017 0.0151 179.9918 179.9614 -0.0619 -0.015 179.9846 -179.9616 0.038 -0.0081 -179.9832 -0.0019 -179.9905 -115.0534 64.9196 121.3118 -58.7151 -0.31 179.6631 149.9801 -29.9986 -86.6831 93.3382 36.0855 -143.8932 0.0106 -179.9993 -179.989 0.001 -179.9975 -0.0036 0.002 179.9959 -179.9811 0.1218 -0.0034 -179.9005 179.9874 -0.9286 0.0098 179.0937 179.9859 -0.0106 -0.0019 -179.9984 -0.0042 179.9945 -179.9981 0.0005 -0.0002 -179.9996 179.9963 -0.003 -0.0064 -179.9574 179.8929 -0.0581 -0.0063 179.7776 -179.1266 0.6574 0.0034 -179.9973 -179.9953 0.0041 0.0096 -179.9329 179.9605 0.018 -0.0031 179.9394 -179.7872 0.1554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 174 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7200 LenP2D= 24101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.50D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00183 0.00317 0.01220 0.01531 0.01739 0.02049 0.02064 0.02092 0.02106 0.02116 0.02121 0.02133 0.02139 0.02158 0.02162 0.02167 0.02176 0.02214 0.02260 0.02311 0.02354 0.02831 0.03843 0.05418 0.07356 0.08683 0.14656 0.15362 0.15585 0.15975 0.15994 0.16000 0.16001 0.16004 0.16011 0.16033 0.16671 0.19354 0.21430 0.21941 0.21998 0.22010 0.22547 0.22681 0.23202 0.24465 0.24810 0.25716 0.28968 0.29810 0.31741 0.34141 0.35149 0.35170 0.35266 0.35272 0.35304 0.35359 0.35380 0.35483 0.35575 0.39396 0.40631 0.41742 0.42505 0.43286 0.44172 0.45383 0.45774 0.45793 0.46066 0.46300 0.46376 0.46631 0.49673 0.49858 0.50847 0.52234 0.53844 0.61059 RFO step: Lambda=-2.48902786D-08. 1 2 3 0.00198713 0.00000217 0.00000000 0.00000131 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 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 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 2.80773 1.86949 2.63755 2.64785 1.92679 2.53558 2.67623 2.85231 2.88711 2.09475 2.72281 2.66453 2.67344 2.68094 2.67087 2.66773 2.06942 2.66506 2.06769 2.67164 2.07294 2.66557 2.07128 2.69555 2.07061 2.07025 2.67044 2.07019 2.67603 2.07076 2.07057 1.89212 1.87404 2.14459 2.26071 1.82551 1.82857 1.94206 1.92076 1.98516 1.88793 1.89777 1.97492 2.11229 2.19593 1.82597 2.32089 2.13632 2.09528 2.10366 2.08404 1.92431 2.26655 2.09230 2.03750 2.13311 2.11258 2.05923 2.09890 2.12505 2.10155 2.08739 2.09417 2.09845 2.08641 2.09829 2.12154 2.08148 2.08017 2.11947 2.08603 2.07769 2.09431 2.09322 2.09566 2.09719 2.09318 2.09280 2.09082 2.09653 2.09583 -2.90843 -0.75594 1.34888 0.00330 3.13509 3.05885 -0.09254 -0.00650 3.13215 -3.05438 0.08427 0.00156 -3.12968 -0.00579 -3.13955 0.24232 -2.91039 -1.88217 1.24831 2.29079 -0.86191 2.12629 -0.99304 -2.09670 1.06716 0.00800 -3.11133 0.00772 -3.14081 -3.13133 0.00333 -3.14085 0.00051 -0.00263 3.13873 -3.12024 0.03427 -0.00066 -3.12934 3.11655 -0.03431 -0.00292 3.12941 3.13139 -0.01030 -0.00172 3.13977 0.00049 -3.14068 -3.14088 0.00114 -0.00035 3.14131 3.14134 -0.00018 0.00425 -3.13561 3.13288 -0.00699 0.00292 3.13773 -3.12934 0.00547 0.00100 -3.14066 -3.14102 0.00050 -0.00425 -3.14082 3.13561 -0.00096 0.00068 3.13725 -3.13413 0.00244 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00004 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00057 -0.00037 -0.00059 -0.00039 -0.00047 -0.00027 0.00153 0.00154 0.00146 0.00147 0.00135 0.00136 0.00012 -0.00001 0.00016 0.00002 -0.00003 0.00002 -0.00007 -0.00002 -0.00003 -0.00010 -0.00003 -0.00010 -0.00002 0.00008 -0.00001 0.00009 -0.00014 -0.00009 0.00003 0.00008 0.00008 0.00005 0.00003 0.00001 -0.00002 0.00000 -0.00007 -0.00005 0.00004 -0.00003 0.00011 0.00004 0.00005 0.00004 -0.00005 -0.00006 -0.00003 -0.00005 -0.00001 -0.00003 -0.00001 0.00003 0.00006 0.00010 -0.00004 -0.00008 -0.00003 -0.00007 -0.00013 -0.00002 -0.00004 -0.00002 0.00000 -0.00004 0.00000 0.00000 0.00014 0.00001 0.00000 0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00008 -0.00007 -0.00001 0.00009 -0.00006 0.00003 0.00005 0.00000 -0.00010 0.00001 0.00001 0.00010 -0.00003 -0.00007 0.00003 -0.00003 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00003 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00030 -0.00038 -0.00033 0.00002 -0.00016 0.00018 0.00000 0.00010 -0.00033 -0.00007 -0.00050 -0.00013 0.00006 0.00019 0.00023 0.00094 0.00074 0.00092 0.00072 0.00097 0.00076 0.00149 0.00118 0.00149 0.00118 0.00145 0.00114 -0.00018 -0.00022 0.00019 0.00016 0.00027 0.00036 -0.00022 -0.00013 -0.00023 -0.00019 0.00007 0.00012 0.00031 0.00020 0.00001 -0.00010 -0.00003 -0.00011 0.00001 -0.00007 0.00013 0.00007 0.00004 -0.00002 -0.00011 -0.00009 -0.00002 0.00000 -0.00011 -0.00001 -0.00015 -0.00006 -0.00006 -0.00002 0.00006 0.00009 0.00004 0.00002 0.00009 0.00007 0.00006 0.00002 -0.00004 -0.00008 0.00003 0.00006 -0.00001 0.00003 -0.00024 -0.00001 -0.00006 -0.00001 -0.00001 -0.00007 0.00001 0.00003 0.00009 0.00002 -0.00001 0.00000 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00012 -0.00007 0.00009 0.00004 -0.00007 -0.00006 0.00012 0.00015 -0.00010 -0.00004 -0.00006 0.00012 -0.00009 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00008 -0.00009 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00062 -0.00072 -0.00061 -0.00005 -0.00005 0.00074 0.00074 0.00006 -0.00041 -0.00080 -0.00127 0.00001 0.00002 0.00003 0.00022 0.00037 0.00037 0.00033 0.00033 0.00050 0.00050 0.00302 0.00272 0.00295 0.00265 0.00280 0.00250 -0.00006 -0.00023 0.00035 0.00018 0.00024 0.00038 -0.00029 -0.00016 -0.00026 -0.00028 0.00004 0.00001 0.00029 0.00028 -0.00001 -0.00002 -0.00017 -0.00021 0.00004 0.00001 0.00020 0.00013 0.00007 -0.00001 -0.00013 -0.00009 -0.00009 -0.00005 -0.00006 -0.00004 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00003 0.00000 -0.00004 0.00008 0.00004 0.00005 0.00005 0.00003 0.00003 -0.00001 -0.00002 -0.00004 -0.00004 2.80749 1.86947 2.63749 2.64784 1.92678 2.53551 2.67625 2.85234 2.88720 2.09477 2.72280 2.66453 2.67340 2.68093 2.67086 2.66773 2.06942 2.66507 2.06769 2.67164 2.07293 2.66561 2.07126 2.69555 2.07060 2.07025 2.67046 2.07019 2.67601 2.07076 2.07057 1.89224 1.87397 2.14468 2.26075 1.82544 1.82851 1.94218 1.92091 1.98506 1.88789 1.89771 1.97503 2.11220 2.19591 1.82599 2.32088 2.13632 2.09529 2.10364 2.08405 1.92432 2.26653 2.09232 2.03749 2.13312 2.11258 2.05923 2.09890 2.12506 2.10153 2.08739 2.09419 2.09846 2.08648 2.09821 2.12155 2.08147 2.08017 2.11946 2.08603 2.07769 2.09434 2.09320 2.09564 2.09717 2.09318 2.09281 2.09081 2.09653 2.09584 -2.90905 -0.75665 1.34827 0.00325 3.13504 3.05959 -0.09181 -0.00644 3.13175 -3.05518 0.08300 0.00157 -3.12966 -0.00576 -3.13932 0.24269 -2.91002 -1.88184 1.24864 2.29129 -0.86142 2.12931 -0.99032 -2.09375 1.06981 0.01080 -3.10883 0.00766 -3.14104 -3.13098 0.00351 -3.14061 0.00089 -0.00292 3.13858 -3.12050 0.03399 -0.00062 -3.12932 3.11684 -0.03403 -0.00293 3.12939 3.13122 -0.01050 -0.00168 3.13978 0.00069 -3.14055 -3.14081 0.00113 -0.00048 3.14123 3.14125 -0.00023 0.00419 -3.13565 3.13284 -0.00700 0.00291 3.13775 -3.12934 0.00550 0.00100 -3.14070 -3.14094 0.00054 -0.00420 -3.14077 3.13563 -0.00093 0.00067 3.13723 -3.13417 0.00239 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000009 0.008964 0.001987 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.130925e-08 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 1 1 2 2 2 3 3 4 4 4 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 4 26 5 6 19 5 8 5 7 18 8 9 11 12 10 13 20 14 21 15 22 16 23 14 24 25 17 27 17 28 29 1.4858 0.9893 1.3957 1.4012 1.0196 1.3418 1.4162 1.5094 1.5278 1.1085 1.4408 1.41 1.4147 1.4187 1.4134 1.4117 1.0951 1.4103 1.0942 1.4138 1.097 1.4106 1.0961 1.4264 1.0957 1.0955 1.4131 1.0955 1.4161 1.0958 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 5 6 5 1 1 1 5 5 7 2 2 3 2 2 8 4 4 11 3 3 6 6 6 13 8 8 14 7 7 15 7 7 16 9 9 14 10 10 13 11 11 17 12 12 17 15 15 16 1 2 2 2 3 4 4 4 4 4 4 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 26 6 19 19 8 5 7 18 7 18 18 3 4 4 8 9 9 11 12 12 6 10 10 13 20 20 14 21 21 15 22 22 16 23 23 14 24 24 13 25 25 17 27 27 17 28 28 16 29 29 108.4106 107.3744 122.8759 129.5291 104.5941 104.7695 111.2718 110.0513 113.7413 108.1702 108.7344 113.1545 121.0253 125.8175 104.6204 132.9774 122.402 120.0505 120.5307 119.4066 110.2548 129.8636 119.8802 116.7402 122.2179 121.0419 117.9854 120.258 121.7566 120.4099 119.5987 119.9872 120.2322 119.5423 120.2234 121.5556 119.2598 119.1847 121.4365 119.5204 119.0431 119.9953 119.9324 120.0722 120.1602 119.9301 119.9086 119.7952 120.1222 120.082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 26 6 6 19 19 5 5 19 19 8 8 5 5 1 1 7 7 18 18 1 1 5 5 18 18 2 2 9 9 2 2 8 8 4 4 12 12 4 4 11 11 3 3 6 6 6 6 20 20 8 8 21 21 7 7 22 22 7 7 23 23 9 9 24 24 11 11 27 27 12 12 28 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 4 4 4 5 5 5 5 6 6 6 6 5 5 8 8 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 5 7 18 3 4 3 4 8 9 8 9 2 4 6 10 2 3 2 3 2 3 11 12 11 12 11 12 3 10 3 10 13 20 13 20 15 22 15 22 16 23 16 23 14 21 14 21 14 24 14 24 13 25 13 25 17 27 17 27 17 28 17 28 10 25 10 25 16 29 16 29 15 29 15 -166.6409 -43.3119 77.2851 0.189 179.6276 175.2592 -5.3023 -0.3724 179.4592 -175.0032 4.8284 0.0892 -179.3175 -0.3317 -179.8828 13.8838 -166.7528 -107.8405 71.5228 131.2526 -49.3841 121.8275 -56.8968 -120.1321 61.1436 0.4584 -178.2659 0.4423 -179.9551 -179.4118 0.1909 -179.9577 0.0291 -0.1507 179.8361 -178.7768 1.9636 -0.0381 -179.2977 178.5652 -1.9658 -0.1673 179.3017 179.4156 -0.5899 -0.0986 179.8958 0.0279 -179.9477 -179.959 0.0654 -0.0201 179.9841 179.9855 -0.0103 0.2438 -179.6571 179.5005 -0.4003 0.1673 179.7786 -179.2981 0.3132 0.0573 -179.9468 -179.967 0.0288 -0.2435 -179.9556 179.6572 -0.0549 0.0389 179.751 -179.5725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.16259999999988 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,7,6,8,4,5,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.2/rA:29ONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s3s4;s2;s4;s3s6;s6;s8;s7;s7;s9;s10s13;s11;s12;s15s16;s4;s2;s9;s10;s11;s12;s13;s14;s1;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.412934 0.000000 3.040270 2.222709 0.000000 1.441733 2.477562 2.494293 0.000000 2.379313 1.367081 1.314297 1.474798 0.000000 4.416954 1.371391 2.279051 3.618956 2.212330 0.000000 2.434080 3.596080 3.144875 1.531217 2.525655 4.594230 0.000000 4.201454 2.183490 1.376041 3.581104 2.135234 1.392134 4.340891 0.000000 5.736941 2.530381 3.608932 4.949176 3.589948 1.395333 5.924221 2.453394 0.000000 5.433521 3.517850 2.520660 4.927730 3.516805 2.412286 5.558433 1.405151 2.844084 0.000000 3.648578 4.012345 4.026990 2.500191 3.300934 5.027716 1.375419 4.998335 6.216208 6.203774 0.000000 2.763904 4.626151 3.537795 2.500170 3.357517 5.442333 1.375463 4.865778 6.816333 5.898305 2.415905 0.000000 6.667865 3.716447 4.150772 5.971500 4.521710 2.379079 6.842330 2.790867 1.398725 2.434773 7.198997 7.563037 0.000000 6.544021 4.094113 3.737565 5.964987 4.495601 2.751828 6.692076 2.411109 2.436126 1.400424 7.195819 7.176199 1.396798 0.000000 4.767889 5.310969 5.047582 3.782086 4.543599 6.204421 2.381812 6.032142 7.363429 7.101619 1.394958 2.789774 8.240908 8.129293 0.000000 4.130179 5.788501 4.666398 3.781905 4.584674 6.544722 2.381673 5.922548 7.876443 6.836160 2.789646 1.394800 8.560558 8.111716 2.415986 0.000000 4.960325 6.075254 5.315615 4.281249 5.069953 6.875361 2.750032 6.436720 8.118889 7.386054 2.415897 2.415924 8.867848 8.549434 1.394796 1.394872 0.000000 2.024890 2.564624 3.361689 1.098036 2.118991 3.898734 2.141420 4.220835 5.084078 5.619473 2.626261 3.312978 6.271661 6.494300 3.986622 4.468855 4.735923 0.000000 3.726660 1.011477 3.190304 2.768656 2.128632 2.128288 3.915158 3.168126 2.910813 4.454534 4.125233 5.101239 4.253698 4.867869 5.469612 6.238585 6.392680 2.425909 0.000000 6.198194 2.891892 4.450162 5.365860 4.161264 2.172396 6.396011 3.436429 1.084138 3.928215 6.550564 7.424279 2.170633 3.423238 7.737448 8.489719 8.628358 5.279944 2.893524 0.000000 5.711726 4.356672 2.852172 5.346329 4.063815 3.404455 5.804413 2.173821 3.929336 1.085303 6.544465 5.894348 3.417358 2.163251 7.307860 6.731638 7.392221 6.176979 5.340080 5.013473 0.000000 4.013336 3.683168 4.277014 2.712087 3.346065 4.763237 2.154515 5.029578 5.812083 6.286462 1.085578 3.401844 6.907974 7.111087 2.150252 3.875210 3.397426 2.459288 3.568706 5.983732 6.789993 0.000000 2.470406 4.807474 3.424701 2.727660 3.455036 5.522520 2.163413 4.795720 6.913981 5.738613 3.407316 1.085136 7.572929 7.076417 3.874658 2.139999 3.390737 3.665484 5.376971 7.594839 5.626765 4.310304 0.000000 7.693118 4.649483 5.236967 6.988678 5.558596 3.370783 7.873599 3.877956 2.151218 3.412622 8.159803 8.631812 1.087168 2.150603 9.191617 9.612904 9.868926 7.213667 5.054289 2.495980 4.305259 7.796061 8.658091 0.000000 7.501978 5.178874 4.654198 6.977920 5.520245 3.838832 7.641152 3.397884 3.413787 2.153792 8.153942 8.026328 2.151894 1.087050 9.013453 8.897957 9.358571 7.552700 5.952548 4.313408 2.484601 8.111347 7.880369 2.467117 0.000000 0.972886 4.200431 3.935228 1.969018 3.213690 5.302127 2.545749 5.134072 6.612498 6.376965 3.658747 2.758416 7.594817 7.497418 4.655594 3.986970 4.788373 2.263037 4.369594 7.006855 6.626936 4.081813 2.545768 8.612777 8.459707 0.000000 5.728841 5.921393 5.893303 4.652860 5.338588 6.793804 3.369691 6.748363 7.838651 7.792717 2.154255 3.875918 8.734174 8.715887 1.086144 3.400297 2.154163 4.692324 5.969968 8.119182 8.054385 2.475422 4.960780 9.621419 9.591223 5.600220 0.000000 4.767960 6.669627 5.304178 4.652832 5.400221 7.338869 3.369670 6.572217 8.679435 7.356790 3.875795 2.154255 9.263543 8.685119 3.400150 1.086154 2.154017 5.410748 7.186881 9.360437 7.103428 4.961356 2.460314 10.326368 9.395682 4.592994 4.297128 0.000000 6.012437 7.109193 6.298403 5.367300 6.123715 7.858966 3.836083 7.383156 9.068978 8.249424 3.400127 3.400077 9.765315 9.403578 2.154013 2.154032 1.086052 5.800288 7.424025 9.584022 8.189959 4.293519 4.284264 10.748543 10.161954 5.795973 2.480998 2.480662 0.000000 1.1202571 0.2455819 0.2396791 -9.93723 -9.91723 -9.91099 -9.90716 -9.90498 -9.90460 -9.90248 -9.90173 -9.90027 -9.89735 -9.89642 -9.89515 -0.96546 -0.94734 -0.81871 -0.79339 -0.77687 -0.71871 -0.68377 -0.68299 -0.67287 -0.63427 -0.57918 -0.56065 -0.55665 -0.54723 -0.53108 -0.49493 -0.48500 -0.46868 -0.44613 -0.43052 -0.41739 -0.40387 -0.40172 -0.39981 -0.38812 -0.38262 -0.38019 -0.37574 -0.33176 -0.32160 -0.31510 -0.31380 -0.30872 -0.30485 -0.28124 -0.27447 -0.23889 -0.23178 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6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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1.13232 0.85946 0.94437 0.91930 1.11586 1.20581 1.13412 0.30824 0.42091 0.38336 1.15909 0.83104 0.83341 0.71360 1.01066 1.08699 1.05595 0.14186 0.33167 0.27057 1.15969 0.83031 0.88512 0.73412 0.97001 0.93644 1.04686 0.00036 0.16202 0.24986 1.17430 0.81391 0.73343 0.70148 0.91633 0.87737 0.81525 0.15301 0.13650 0.06074 1.17427 0.81396 0.77544 0.25271 0.89463 0.87117 0.83446 -0.13262 0.12302 0.18364 1.17423 0.81391 0.76338 0.25029 0.88595 0.84795 0.91106 -0.08016 0.11130 0.06276 1.17434 0.81388 0.75800 0.36036 0.84050 0.83771 0.94467 0.03275 0.01789 -0.20022 1.17424 0.81389 0.76425 0.34025 0.87791 0.88636 0.88440 -0.04373 0.12661 0.14909 1.17429 0.81413 0.74500 0.52869 0.89513 0.86177 0.89336 0.06159 0.20432 0.21362 1.17436 0.81404 0.75247 0.55143 0.90250 0.83650 0.88757 0.02406 0.20772 0.20669 1.17431 0.81403 0.75000 0.52946 0.86571 0.84641 0.93960 0.17038 0.19280 0.15344 1.17432 0.81401 0.75256 0.52643 0.85793 0.83135 0.95689 0.11605 0.15717 0.20506 1.17437 0.81413 0.75520 0.51078 0.92094 0.83120 0.87227 0.13914 0.11712 0.08289 1.17436 0.81414 0.75372 0.50911 0.91310 0.84586 0.87031 0.09030 0.18862 0.07451 1.17438 0.81411 0.75648 0.50496 0.85325 0.82898 0.94238 0.10238 0.14297 0.11295 1.17438 0.81410 0.75636 0.51148 0.85614 0.82873 0.93852 0.12370 0.14737 0.07674 1.17438 0.81413 0.75616 0.51662 0.86626 0.83985 0.91961 0.18573 0.20177 -0.02945 0.52385 0.26980 0.49452 0.20096 0.51979 0.24472 0.51749 0.22981 0.52130 0.24396 0.51483 0.19271 0.51982 0.25075 0.51959 0.24899 0.49758 0.15274 0.52091 0.24850 0.52065 0.24603 0.52037 0.24548 1.1372 -1.5810 -3.8600 4.3234 -85.2103 -93.9931 -92.7898 -0.7631 4.1469 8.2461 5.4541 -3.3287 -2.1254 -0.7631 4.1469 8.2461 -14.7089 -12.0477 -10.4361 12.4279 27.9384 0.7122 6.3176 0.2013 -4.9889 -19.4034 -4825.0364 -727.2820 -605.5023 26.8886 83.1500 -28.5302 13.7007 0.3975 17.0288 -885.3111 -877.5378 -213.1481 20.2112 -3.3481 21.4948 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 0 212.16259999999988 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,7,6,8,4,5,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.2/rA:29ONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s3s4;s2;s4;s3s6;s6;s8;s7;s7;s9;s10s13;s11;s12;s15s16;s4;s2;s9;s10;s11;s12;s13;s14;s1;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.637718 0.000000 3.665772 2.284993 0.000000 1.485788 2.529414 2.539476 0.000000 2.372597 1.395732 1.341771 1.509379 0.000000 4.019822 1.401183 2.344039 3.693170 2.253745 0.000000 2.487724 3.535368 3.262119 1.527791 2.543464 4.594444 0.000000 4.468008 2.249122 1.416201 3.660209 2.182560 1.440849 4.429973 0.000000 5.164271 2.577812 3.682943 5.042366 3.648364 1.410008 5.918060 2.498293 0.000000 5.877327 3.592536 2.563031 5.012510 3.571687 2.470364 5.679423 1.413363 2.900744 0.000000 3.592624 4.811461 4.029454 2.549569 3.632500 5.772373 1.414726 5.349492 7.140498 6.465243 0.000000 3.054908 3.717668 3.911593 2.559097 3.151236 4.714091 1.418693 4.778757 5.865908 5.986383 2.446445 0.000000 6.397080 3.771942 4.215661 6.064717 4.579435 2.402553 6.873847 2.817633 1.411700 2.474266 7.980982 6.858743 0.000000 6.693351 4.160757 3.786494 6.053045 4.550241 2.792952 6.774485 2.420158 2.476935 1.410291 7.693068 6.909981 1.426424 0.000000 4.767113 5.921832 5.141055 3.852657 4.830150 6.824766 2.454594 6.383633 8.139927 7.405501 1.413772 2.826986 8.935668 8.616015 0.000000 4.371119 5.070185 5.048009 3.855239 4.476775 5.954388 2.453071 5.912516 7.046447 6.991162 2.823591 1.410561 7.948224 7.924311 2.447656 0.000000 5.083444 6.031423 5.575771 4.363932 5.175202 6.905460 2.836357 6.630564 8.101735 7.644084 2.448118 2.449932 8.924176 8.723512 1.413137 1.416096 0.000000 2.136749 3.290713 2.787847 1.108493 2.133186 4.308847 2.156565 4.044989 5.677520 5.293041 2.598164 3.455897 6.593758 6.435118 4.010021 4.609155 4.832040 0.000000 2.292752 1.019611 3.239666 2.763684 2.129004 2.195795 3.766246 3.251663 3.022266 4.557829 5.114352 3.815330 4.369694 4.982333 6.200665 5.177486 6.229025 3.592313 0.000000 5.307759 2.950696 4.542005 5.477935 4.237838 2.198587 6.368067 3.498975 1.095092 3.995805 7.678296 6.192839 2.187807 3.471716 8.665104 7.378430 8.536478 6.188768 3.028718 0.000000 6.467014 4.428156 2.875966 5.415298 4.108484 3.465752 5.959641 2.180212 3.994907 1.094175 6.529070 6.378368 3.473470 2.193274 7.404194 7.272143 7.746210 5.543884 5.431376 5.089976 0.000000 3.848759 5.140156 4.109129 2.746720 3.847175 6.060304 2.176645 5.511367 7.465090 6.575876 1.096954 3.440017 8.251788 7.871377 2.179978 3.920509 3.441953 2.326811 5.494161 8.058787 6.544114 0.000000 2.906640 3.136598 3.899304 2.759417 2.997677 4.123465 2.178873 4.482381 5.125594 5.712655 3.438166 1.096072 6.204866 6.452311 3.923006 2.178890 3.444438 3.822898 3.093709 5.323318 6.273031 4.343042 0.000000 7.320701 4.713510 5.310770 7.092786 5.626574 3.401749 7.900851 3.913035 2.169235 3.454714 9.040814 7.804965 1.095718 2.181642 9.972320 8.866126 9.896653 7.643976 5.185993 2.512017 4.365657 9.334520 7.081336 0.000000 7.770509 5.254674 4.712529 7.076047 5.585615 3.888170 7.750086 3.416954 3.455838 2.170639 8.594341 7.884073 2.179942 1.095531 9.468668 8.829128 9.579469 7.404743 6.075528 4.359634 2.526078 8.742369 7.458214 2.492570 0.000000 0.989289 3.587573 4.474160 2.028473 3.231502 4.976877 2.549019 5.381318 6.112655 6.788135 3.439582 3.079944 7.357804 7.643900 4.485985 4.210981 4.804594 2.506006 3.181957 6.210372 7.325553 3.724343 3.113147 8.275608 8.717718 0.000000 5.675479 6.897319 5.915934 4.726582 5.726493 7.763491 3.445327 7.206876 9.102287 8.150837 2.178184 3.922472 9.838343 9.419382 1.095498 3.441684 2.179115 4.686456 7.210283 9.673540 8.032636 2.508676 5.018472 10.890734 10.223664 5.343455 0.000000 5.081029 5.565907 5.773919 4.732987 5.194092 6.367895 3.445272 6.455823 7.307239 7.474467 3.919381 2.175519 8.198702 8.272556 3.440381 1.095799 2.180268 5.582341 5.598902 7.546937 7.816824 5.016285 2.509041 9.035274 9.152543 4.933089 4.347123 0.000000 6.143845 7.064113 6.578986 5.459623 6.239439 7.889444 3.932055 7.593133 9.041639 8.533765 3.441811 3.442277 9.820017 9.593993 2.179818 2.182052 1.095700 5.906132 7.253487 9.468106 8.587325 4.348090 4.349413 10.767564 10.405931 5.814632 2.511954 2.511691 0.000000 1.0991208 0.2424621 0.2306559 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= 188 188 188 188 188 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7170 LenP2D= 23924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.10D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 187 187 187 187 187 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -724.167667797268 -724.201179480232 -0.033511682964 -724.379743217148 -0.178563736916 -724.395756596839 -0.016013379690 -724.441325431670 -0.045568834831 -724.443923615884 -0.002598184214 -724.444016056895 -0.000092441011 -724.444071014124 -0.000054957229 -724.444002859505 0.000068154620 -724.444002475237 0.000000384267 -724.444003187331 -0.000000712094 -724.444003219898 -0.000000032567 -724.444003239269 -0.000000019371 -724.444003240091 -0.000000000822 -724.444003240183 -0.000000000093 -724.444003240242 -0.000000000059 -724.444003240 16 7.221295205974e+02 -3.879795420232e+03 1.337027393292e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.47394881e-01 -6.22023639e-01 -1.51862141e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 7 7 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 -0.019068669 -0.006727493 0.021819319 -0.000946242 -0.019604132 -0.026571838 0.017057092 0.015818364 0.026891079 0.022056908 -0.005229636 -0.004435574 0.019529788 -0.008074276 0.003506959 -0.018266961 -0.008806385 -0.021808733 -0.038575598 -0.027922149 0.001814378 -0.016381709 0.025044168 0.024283511 -0.004084225 -0.002111474 -0.005500466 -0.002048292 0.005647831 0.006309339 0.008562178 0.008035621 -0.019569606 0.012862322 0.010904236 0.022903571 -0.008751605 -0.007849446 -0.014949593 0.003418742 0.009938613 0.014565506 0.003820298 0.004765962 -0.013849138 0.006342307 0.004475315 0.009222765 0.010178724 0.009008853 -0.000985737 -0.004096707 0.000869057 -0.015988274 0.001444916 -0.004752668 -0.003820500 -0.002517679 -0.003840264 -0.006190402 0.003169069 0.002480246 0.005052282 -0.004290624 -0.003552108 -0.005224158 -0.006127510 -0.004447565 0.002431732 -0.005264111 0.000148258 -0.002629132 -0.003784044 0.003427242 0.002300161 0.015258885 -0.006870924 0.001778633 0.002411470 0.002337147 -0.005941288 0.003009100 0.002469524 0.005355750 0.005082176 0.004418081 -0.000770544 0.038575598 0.012033628 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -724.471057636474 -724.471073180683 -0.000015544210 -724.471073102220 0.000000078463 -724.471073249370 -0.000000147150 -724.471073260432 -0.000000011062 -724.471073265121 -0.000000004689 -724.471073265113 0.000000000008 -724.471073265139 -0.000000000026 -724.471073265 8 7.208751745367e+02 -3.848413272490e+03 1.322078371972e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.782386 -14.046102 -13.982480 -9.978565 -9.966144 -9.940393 -9.926190 -9.921762 -9.916489 -9.916224 -9.915847 -9.915658 -9.915468 -9.907994 -9.901633 -9.898445 -9.897459 -0.953154 -0.928113 -0.801163 -0.787625 -0.763715 -0.715285 -0.684507 -0.674842 -0.668255 -0.629622 -0.567538 -0.558233 -0.552436 -0.539290 -0.525467 -0.487229 -0.480681 -0.464448 -0.436912 -0.431355 -0.420658 -0.401090 -0.395901 -0.391288 -0.384001 -0.382227 -0.374560 -0.370114 -0.337682 -0.327713 -0.318617 -0.312435 -0.309383 -0.299460 -0.295170 -0.267891 -0.249762 -0.236172 -0.229448 -0.214804 -0.201996 -0.195450 -0.057742 -0.049370 -0.040499 -0.011723 0.011976 0.032994 0.075577 0.083100 0.091745 0.098699 0.111897 0.117933 0.120433 0.124894 0.132902 0.137730 0.140984 0.141735 0.156002 0.156304 0.178990 0.188836 0.192157 0.205033 0.208588 0.215400 0.226049 0.231848 0.239724 0.258431 0.267712 0.275708 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15.953880 15.954662 15.953268 15.954849 15.955941 15.955308 15.956321 15.955045 15.955506 15.956637 15.954811 15.956620 2.348963 1.966386 2.073441 1.530079 1.546362 1.645377 1.607282 1.675480 1.670188 1.725596 1.491891 1.478808 1.561925 1.588267 1.668610 1.278354 1.349439 1.355273 1.450137 1.423147 1.467219 1.350644 1.302067 1.403922 1.283143 1.195422 1.358281 1.492909 1.421652 1.278820 1.461693 1.441840 1.389914 1.760702 1.191046 1.467008 1.814874 1.146236 1.542584 1.911070 1.323493 1.414220 1.529511 1.403014 1.510552 1.589656 1.836557 1.605599 1.663400 1.488475 1.209585 1.480847 1.489457 1.581216 1.743776 1.154852 1.284660 1.195308 1.248686 1.259546 1.259570 1.310747 1.645460 1.359531 1.577946 1.349311 1.883893 1.365117 1.608482 1.152329 1.224150 1.300697 1.256480 1.346529 1.428254 1.409298 1.654576 1.505887 1.786254 1.514998 1.417597 1.652137 1.382938 1.703866 1.930016 1.716684 1.677742 1.878421 1.650436 1.926210 1.800803 1.887562 1.861583 1.908425 1.754406 1.642522 1.713208 1.899228 1.761390 2.022545 2.321188 2.115518 1.993769 2.180911 1.771412 2.489756 1.679240 2.064701 2.644373 1.825631 2.227781 1.957904 2.169571 2.121178 2.278971 2.802776 2.888466 2.452868 2.203028 1.903077 2.364390 2.157400 2.375241 2.872948 2.497542 2.408053 2.491288 2.522515 2.809717 2.878213 2.842282 2.915894 2.927242 2.967033 2.895192 2.893248 2.921777 2.795872 2.664699 2.899794 3.030996 2.926104 3.063923 2.778792 2.817986 2.808654 2.651152 2.542085 2.594951 2.675232 2.578207 2.780206 2.747307 2.868958 2.892281 3.371449 3.372867 3.393317 3.794198 4.802463 57.410051 57.409006 57.412651 57.408676 57.406869 57.404533 57.404939 57.398252 57.393808 57.386322 57.396678 57.396117 57.382709 57.381605 80.072167 80.068163 105.848688 7.208751745367D+02 PT6386.500S 2017-04-14T01:11:06.000+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 O N N 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 -0.423749 -0.434844 0.025209 -0.382309 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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 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 -18.78239 -14.04610 -13.98248 -9.97857 -9.96614 -9.94039 -9.92619 -9.92176 -9.91649 -9.91622 -9.91585 -9.91566 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13234 0.85949 0.94196 0.92451 1.10319 0.99230 1.34260 0.34567 0.30009 0.54061 1.15914 0.83107 0.82971 0.73878 1.00114 1.02522 1.09580 0.16441 0.22169 0.36761 1.15980 0.83026 0.88724 0.76552 0.93241 1.02712 0.95170 0.04697 0.16246 0.28096 1.17439 0.81390 0.73545 0.69802 0.90522 0.70622 0.95857 0.12469 0.01602 0.21162 1.17439 0.81403 0.77361 0.32498 0.88132 0.85393 0.81642 -0.10077 0.12655 0.18214 1.17432 0.81399 0.76047 0.29285 0.86027 0.87054 0.86857 -0.06784 0.01606 0.12869 1.17440 0.81395 0.75613 0.38722 0.85545 0.82134 0.91000 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0.25596 0.51548 0.25280 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 O N N 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 -0.482757 -0.434573 -0.044455 -0.344115 0.153403 0.282092 0.471252 0.017114 -0.371276 -0.357126 -0.433326 -0.367282 -0.215468 -0.234406 -0.217906 -0.214906 -0.240123 0.234095 0.337771 0.232714 0.248359 0.236446 0.245884 0.222000 0.223824 0.362258 0.230319 0.228477 0.231712 0.00000 9.52596496e-01 -9.12574069e-01 4.76962267e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4213 -2.3195 1.2123 3.5654 -83.7784 -94.3416 -95.6057 1.0733 -5.6311 -1.6575 7.4635 -3.0997 -4.3638 1.0733 -5.6311 -1.6575 17.0267 -20.0215 48.2714 -6.4459 21.9406 32.9170 28.6876 -8.4454 17.8028 10.7089 -4876.7659 -755.9751 -595.1689 156.9372 -26.5097 19.6436 -40.8603 75.9751 -22.3378 -903.3282 -923.7015 -247.0695 -19.5444 4.1220 44.0347 0 -724.4710733 8.934E-9 1.551E-5 5.5489195,-2.304527,-3.2443925,0.7980011,-4.1865519,-1.2323424 C01 [X(C14H12N2O1)] 0.9525965 -0.9125741 0.4769623 @ -0.000007908 0.000038427 -0.000008331 -0.000005629 -0.000038192 -0.000034995 0.000039017 -0.000015899 -0.000019065 -0.000010289 -0.000040542 -0.000004484 -0.000051109 0.000035157 0.000020333 0.000035389 0.000021924 0.000022776 0.000017787 0.000019677 0.000008429 -0.000003440 -0.000006379 0.000024869 -0.000015189 -0.000019090 -0.000027411 0.000001423 -0.000005679 -0.000008754 -0.000010570 0.000007046 -0.000001714 -0.000015526 -0.000007899 -0.000019358 0.000004701 0.000001567 0.000005447 -0.000005481 -0.000005487 0.000000192 -0.000005573 -0.000006097 -0.000009602 0.000013491 0.000008734 0.000006467 -0.000006690 -0.000001872 0.000011412 0.000007780 0.000001839 -0.000004166 0.000020465 0.000006566 0.000027376 0.000002840 -0.000000851 0.000004067 -0.000001503 -0.000003021 0.000001125 -0.000004346 0.000001689 -0.000000074 0.000008990 0.000009003 0.000002744 0.000001602 -0.000004018 0.000000629 -0.000000207 -0.000003393 0.000001948 -0.000007230 -0.000003478 0.000003813 -0.000000803 0.000002869 0.000000621 -0.000000074 0.000002126 -0.000000775 -0.000001918 0.000005274 -0.000003521 212.16259999999988 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,7,6,8,4,5,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.2/rA:29ONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s3s4;s2;s4;s3s6;s6;s8;s7;s7;s9;s10s13;s11;s12;s15s16;s4;s2;s9;s10;s11;s12;s13;s14;s1;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000005792 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,7,6,8,4,5,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.2/rA:29ONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s3s4;s2;s4;s3s6;s6;s8;s7;s7;s9;s10s13;s11;s12;s15s16;s4;s2;s9;s10;s11;s12;s13;s14;s1;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32214.inp" -scrdir="/scratch/" chk=000005792-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005792 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 16 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 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| 0.000154 0.000043 0.098949 0.032136 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.480884e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1080.9886563258 194 456 194 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 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 0 212.16259999999988 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,7,6,8,4,5,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.2/rA:29ONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s3s4;s2;s4;s3s6;s6;s8;s7;s7;s9;s10s13;s11;s12;s15s16;s4;s2;s9;s10;s11;s12;s13;s14;s1;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.637718 0.000000 3.665772 2.284993 0.000000 1.485788 2.529415 2.539475 0.000000 2.372597 1.395732 1.341770 1.509379 0.000000 4.019822 1.401183 2.344039 3.693171 2.253745 0.000000 2.487724 3.535368 3.262118 1.527791 2.543464 4.594443 0.000000 4.468007 2.249121 1.416202 3.660209 2.182560 1.440849 4.429973 0.000000 5.164272 2.577812 3.682943 5.042367 3.648364 1.410008 5.918060 2.498294 0.000000 5.877326 3.592535 2.563032 5.012510 3.571687 2.470364 5.679423 1.413363 2.900745 0.000000 3.592624 4.811461 4.029454 2.549569 3.632500 5.772373 1.414726 5.349492 7.140499 6.465243 0.000000 3.054908 3.717668 3.911593 2.559097 3.151236 4.714091 1.418693 4.778757 5.865908 5.986383 2.446444 0.000000 6.397080 3.771942 4.215661 6.064718 4.579435 2.402553 6.873847 2.817633 1.411701 2.474266 7.980982 6.858743 0.000000 6.693351 4.160757 3.786494 6.053045 4.550240 2.792952 6.774484 2.420158 2.476935 1.410291 7.693068 6.909980 1.426423 0.000000 4.767113 5.921832 5.141055 3.852657 4.830151 6.824767 2.454594 6.383633 8.139928 7.405501 1.413772 2.826986 8.935668 8.616016 0.000000 4.371120 5.070185 5.048009 3.855239 4.476775 5.954389 2.453071 5.912516 7.046448 6.991162 2.823590 1.410562 7.948225 7.924311 2.447655 0.000000 5.083444 6.031423 5.575771 4.363932 5.175202 6.905461 2.836357 6.630564 8.101736 7.644084 2.448117 2.449932 8.924176 8.723512 1.413137 1.416096 0.000000 2.136749 3.290713 2.787846 1.108492 2.133186 4.308847 2.156565 4.044989 5.677520 5.293042 2.598164 3.455897 6.593759 6.435118 4.010021 4.609155 4.832040 0.000000 2.292752 1.019611 3.239666 2.763685 2.129004 2.195796 3.766246 3.251664 3.022267 4.557829 5.114352 3.815330 4.369694 4.982333 6.200666 5.177487 6.229025 3.592313 0.000000 5.307759 2.950696 4.542005 5.477935 4.237837 2.198587 6.368066 3.498975 1.095092 3.995805 7.678295 6.192838 2.187808 3.471716 8.665104 7.378430 8.536478 6.188768 3.028718 0.000000 6.467014 4.428156 2.875967 5.415298 4.108484 3.465752 5.959641 2.180212 3.994907 1.094175 6.529070 6.378368 3.473469 2.193274 7.404195 7.272143 7.746211 5.543885 5.431376 5.089976 0.000000 3.848758 5.140156 4.109128 2.746718 3.847175 6.060303 2.176645 5.511366 7.465090 6.575876 1.096954 3.440017 8.251788 7.871376 2.179979 3.920509 3.441953 2.326810 5.494161 8.058786 6.544114 0.000000 2.906640 3.136597 3.899303 2.759416 2.997677 4.123465 2.178872 4.482381 5.125594 5.712655 3.438166 1.096072 6.204866 6.452311 3.923006 2.178891 3.444439 3.822898 3.093709 5.323317 6.273031 4.343042 0.000000 7.320701 4.713510 5.310770 7.092786 5.626574 3.401748 7.900850 3.913035 2.169234 3.454713 9.040814 7.804965 1.095718 2.181642 9.972320 8.866126 9.896652 7.643976 5.185993 2.512017 4.365656 9.334519 7.081335 0.000000 7.770509 5.254675 4.712530 7.076048 5.585615 3.888170 7.750086 3.416954 3.455838 2.170639 8.594341 7.884073 2.179941 1.095532 9.468669 8.829129 9.579470 7.404743 6.075528 4.359635 2.526078 8.742369 7.458215 2.492569 0.000000 0.989289 3.587573 4.474160 2.028473 3.231502 4.976877 2.549020 5.381317 6.112655 6.788135 3.439582 3.079945 7.357804 7.643900 4.485985 4.210982 4.804594 2.506006 3.181957 6.210371 7.325553 3.724343 3.113146 8.275607 8.717718 0.000000 5.675479 6.897319 5.915934 4.726582 5.726493 7.763491 3.445327 7.206877 9.102288 8.150837 2.178184 3.922473 9.838344 9.419382 1.095498 3.441683 2.179115 4.686457 7.210284 9.673540 8.032637 2.508677 5.018473 10.890734 10.223665 5.343455 0.000000 5.081029 5.565907 5.773919 4.732987 5.194093 6.367895 3.445272 6.455824 7.307240 7.474467 3.919381 2.175519 8.198703 8.272556 3.440380 1.095799 2.180268 5.582340 5.598902 7.546937 7.816825 5.016285 2.509042 9.035274 9.152543 4.933089 4.347123 0.000000 6.143845 7.064113 6.578986 5.459623 6.239440 7.889444 3.932055 7.593133 9.041640 8.533765 3.441811 3.442277 9.820017 9.593994 2.179818 2.182052 1.095701 5.906132 7.253487 9.468106 8.587325 4.348091 4.349414 10.767564 10.405932 5.814633 2.511955 2.511690 0.000000 C14H12N2O 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 0 212.16259999999988 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,7,6,8,4,5,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.2/rA:29ONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s3s4;s2;s4;s3s6;s6;s8;s7;s7;s9;s10s13;s11;s12;s15s16;s4;s2;s9;s10;s11;s12;s13;s14;s1;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0991209 0.2424621 0.2306559 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= 8001 NPrTT= 41434 LenC2= 7170 LenP2D= 23924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.10D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 187 187 187 187 187 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -724.226487816812 -724.249156611795 -0.022668794983 -724.407017085334 -0.157860473539 -724.437729214868 -0.030712129534 -724.467844659654 -0.030115444785 -724.470915658959 -0.003070999306 -724.471025876668 -0.000110217709 -724.471069131603 -0.000043254935 -724.471070893883 -0.000001762280 -724.471081049612 -0.000010155729 -724.471081187897 -0.000000138285 -724.471081264041 -0.000000076144 -724.471081367110 -0.000000103069 -724.471081370454 -0.000000003344 -724.471081370672 -0.000000000218 -724.471081370694 -0.000000000022 -724.471081370702 -0.000000000008 -724.471081371 17 7.208751792344e+02 -3.848413495872e+03 1.322078578941e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 402653184 MDV= 223620951 LenX= 223620951 LenY= 223582874 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614120. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.85D-15 1.11D-09 XBig12= 4.24D+02 7.85D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.85D-15 1.11D-09 XBig12= 8.32D+01 1.39D+00. 87 vectors produced by pass 2 Test12= 8.85D-15 1.11D-09 XBig12= 5.03D-01 9.22D-02. 87 vectors produced by pass 3 Test12= 8.85D-15 1.11D-09 XBig12= 2.82D-04 1.71D-03. 69 vectors produced by pass 4 Test12= 8.85D-15 1.11D-09 XBig12= 4.72D-08 2.02D-05. 11 vectors produced by pass 5 Test12= 8.85D-15 1.11D-09 XBig12= 4.11D-12 2.00D-07. 3 vectors produced by pass 6 Test12= 8.85D-15 1.11D-09 XBig12= 1.28D-15 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 431 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.154 3.023 131.313 16.822 14.283 131.892 381.130 9.137 269.215 49.999 51.115 275.951 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1591.600S 2017-04-14T01:17:51.000+02:00 -18.78238 -14.04610 -13.98248 -9.97857 -9.96614 -9.94038 -9.92619 -9.92176 -9.91649 -9.91623 -9.91585 -9.91566 -9.91547 -9.90799 -9.90162 -9.89844 -9.89746 -0.95315 -0.92811 -0.80116 -0.78763 -0.76372 -0.71528 -0.68451 -0.67484 -0.66825 -0.62962 -0.56754 -0.55823 -0.55243 -0.53929 -0.52547 -0.48723 -0.48068 -0.46445 -0.43691 -0.43135 -0.42066 -0.40109 -0.39590 -0.39129 -0.38400 -0.38222 -0.37455 -0.37011 -0.33768 -0.32772 -0.31862 -0.31243 -0.30938 -0.29946 -0.29516 -0.26789 -0.24976 -0.23617 -0.22944 -0.21480 -0.20200 -0.19545 -0.05775 -0.04936 -0.04050 -0.01172 0.01198 0.03300 0.07559 0.08311 0.09174 0.09871 0.11190 0.11794 0.12043 0.12489 0.13291 0.13773 0.14100 0.14175 0.15600 0.15630 0.17899 0.18886 0.19215 0.20504 0.20859 0.21540 0.22606 0.23188 0.23973 0.25844 0.26775 0.27580 0.28025 0.28478 0.28855 0.30408 0.31803 0.32113 0.32749 0.33636 0.33804 0.34324 0.34935 0.35451 0.35829 0.36573 0.37118 0.37832 0.38103 0.38653 0.39216 0.39338 0.40335 0.40530 0.40692 0.42120 0.42389 0.42525 0.42809 0.45254 0.46441 0.47499 0.47662 0.48610 0.49423 0.51369 0.51902 0.54941 0.56340 0.57743 0.58746 0.59404 0.60799 0.61545 0.62261 0.62935 0.63376 0.65052 0.66157 0.67177 0.68777 0.70606 0.72257 0.73507 0.76513 0.78672 0.79753 0.86607 0.88076 0.90412 0.90796 0.91634 0.92164 0.94072 0.95389 0.96148 0.96961 0.99381 1.01915 1.03131 1.04408 1.07764 1.10684 1.11995 1.13886 1.15431 1.16047 1.18562 1.20208 1.25032 1.28110 1.30583 1.35117 1.45322 1.46304 1.46699 1.54081 1.71068 22.27959 22.36228 22.50038 22.54111 22.54747 22.56051 22.57862 22.62857 22.64284 22.64784 22.67474 22.68022 22.76777 22.77743 31.49990 31.58051 41.49580 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 O N N 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 -0.482741 -0.434649 -0.044469 -0.344120 0.153546 0.282086 0.471093 0.017124 -0.371284 -0.357150 -0.433234 -0.367148 -0.215480 -0.234448 -0.217917 -0.214910 -0.240093 0.234110 0.337780 0.232708 0.248340 0.236413 0.245817 0.222015 0.223841 0.362247 0.230331 0.228479 0.231710 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 O N N C C C C C C C C C C C C C C -0.120494 -0.096869 -0.044469 -0.110009 0.153546 0.282086 0.471093 0.017124 -0.138577 -0.108810 -0.196820 -0.121330 0.006535 -0.010606 0.012414 0.013569 -0.008383 0.00000 -9.68654074e-01 7.59568196e-01 6.72351279e-01 2.28153701e+02 3.02275201e+00 1.31312884e+02 1.68221808e+01 1.42827709e+01 1.31892246e+02 -5.0514 -4.3806 0.0006 0.0008 0.0009 3.6176 17.4159 29.9666 42.6515 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2785 29.8332 42.6409 121.5622 160.7207 180.4034 240.0459 252.0585 288.4837 318.3991 334.1944 376.4148 401.8098 432.3601 476.6484 540.3907 557.1753 581.4940 609.7524 614.6045 616.7456 671.6383 695.7029 702.1555 738.5693 755.1825 772.0956 780.7037 819.6814 833.0020 851.9179 858.3054 877.2431 924.0966 936.4499 958.6136 975.6373 977.0915 980.7542 990.7396 998.3106 1008.9866 1025.4356 1083.0461 1109.4831 1142.2590 1158.2731 1173.8915 1186.2160 1193.0585 1206.0441 1223.5578 1263.8414 1268.2787 1300.8026 1328.3615 1348.2783 1379.7432 1389.0589 1409.3457 1441.8932 1443.9787 1475.1921 1481.8500 1525.2510 1592.7772 1596.2896 1611.7113 1633.6720 2989.2464 3122.2506 3126.9770 3128.8907 3138.9224 3141.8128 3150.1791 3156.9117 3166.0363 3170.4939 3588.2622 3590.1252 3.8637 4.9924 5.3975 5.5571 5.4381 4.8992 4.7746 4.8678 1.8864 5.0560 1.8965 5.1681 2.7838 2.9867 4.6212 4.0203 6.8160 3.7500 6.3284 6.3987 6.2324 5.7033 1.1105 1.7562 3.0657 1.3793 3.5722 2.5339 5.0411 3.8535 1.2505 1.5183 5.6804 1.4942 1.3826 7.0826 1.3043 1.4176 4.6710 5.9083 1.3435 2.2045 2.1894 1.5949 1.6321 1.2771 1.1497 1.0618 1.1225 2.1023 2.5537 1.4223 2.8724 1.3647 1.7751 1.3458 1.5617 4.7283 6.3385 2.9810 3.5931 2.1639 3.4025 2.2902 6.1057 7.0526 6.0929 6.0925 7.7462 1.0847 1.0865 1.0869 1.0852 1.0916 1.0903 1.0963 1.0958 1.1016 1.0993 1.0676 1.0799 0.0006 0.0026 0.0058 0.0484 0.0828 0.0939 0.1621 0.1822 0.0925 0.3020 0.1248 0.4314 0.2648 0.3290 0.6186 0.6917 1.2467 0.7471 1.3863 1.4241 1.3967 1.5158 0.3167 0.5102 0.9853 0.4635 1.2547 0.9099 1.9956 1.5754 0.5347 0.6590 2.5756 0.7518 0.7144 3.8347 0.7315 0.7974 2.6472 3.4169 0.7889 1.3223 1.3564 1.1022 1.1837 0.9817 0.9088 0.8621 0.9306 1.7630 2.1885 1.2546 2.7032 1.2934 1.7697 1.3991 1.6726 5.3033 7.2057 3.4886 4.4013 2.6583 4.3627 2.9630 8.3690 10.5417 9.1475 9.3244 12.1807 5.7107 6.2407 6.2615 6.2596 6.3366 6.3411 6.4100 6.4344 6.5056 6.5104 8.0988 8.2005 0.1224 3.0791 0.2297 2.0929 3.8099 1.3207 1.3142 7.0456 80.9739 10.1159 79.2345 3.4481 0.4414 12.2174 5.3220 14.0843 7.4254 0.6396 6.6572 0.1615 5.8430 1.3228 84.4761 52.8622 53.9584 115.8120 6.0770 24.2945 5.2799 3.4416 0.5518 0.1463 7.5857 6.2687 4.4539 47.7081 0.0916 0.6100 20.6724 0.4768 0.2559 9.4691 5.9886 7.9348 1.8369 88.5753 3.8666 0.1776 2.1867 7.6792 11.7543 44.8459 28.6187 5.1306 2.5597 39.8626 74.1032 22.9608 2.2389 3.7901 28.5754 13.0180 1.3131 8.2420 36.3246 2.0579 0.4599 1.6783 4.3732 24.6231 4.9044 0.4186 0.4038 11.9484 12.3803 34.4254 27.2356 23.0555 21.5972 31.2214 64.1567 8 7 7 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 0.00 0.03 0.04 -0.01 -0.02 0.05 -0.01 0.06 -0.05 0.00 0.04 0.02 -0.01 0.03 0.00 -0.02 -0.03 0.02 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