Gaussian 09 GINC-KIMIK2074 CBGUSER 000262448 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 220.18459999999993 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,17,18,8,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,12.3,13.3,14.3,15.3,17.1,18.1/rA:28N1N1CC3C3C3C3CC3C3C3C3C3C3C3C3C2C2HHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s5;s6;s7;s9;s10;s11s13;s12s14;s1s8;s2s8;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21227.inp" -scrdir="/scratch/" chk=000262448.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000262448 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 4 5 8 19 6 9 7 10 7 11 12 17 18 20 13 21 14 22 15 23 16 24 15 25 16 26 27 28 1.1535 1.1539 1.5221 1.522 1.5523 1.1196 1.4275 1.3836 1.428 1.3834 1.4704 1.3871 1.3868 1.4656 1.4657 1.1365 1.4083 1.0868 1.4084 1.0885 1.4068 1.0877 1.407 1.0874 1.3945 1.0894 1.3943 1.0898 1.0898 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 8 3 3 6 3 3 7 4 4 7 5 5 6 3 3 3 17 17 18 4 4 13 5 5 14 6 6 15 7 7 16 9 9 15 10 10 16 11 11 13 12 12 14 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 5 8 19 8 19 19 6 9 9 7 10 10 7 11 11 6 12 12 17 18 20 18 20 20 13 21 21 14 22 22 15 23 23 16 24 24 15 25 25 16 26 26 13 27 27 14 28 28 102.6715 111.6468 109.8273 113.8864 109.7113 108.9422 110.1717 128.9926 120.8284 110.1411 129.0884 120.7631 108.4952 120.5324 130.9712 108.5204 120.6084 130.8703 111.9283 110.673 108.0638 110.0693 107.8809 108.0868 118.3512 121.6494 119.999 118.3518 121.6279 120.0202 118.4269 121.0573 120.5158 118.3976 121.1072 120.495 120.9275 119.2169 119.8556 120.978 119.1252 119.8967 120.9312 119.2493 119.8195 120.8995 119.2616 119.8389 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A49 A50 A51 A52 1 2 1 2 17 18 17 18 8 8 8 8 6 10 6 10 -1 -1 -2 -2 179.778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.3442 180.8915 179.1491 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 5 5 8 8 19 19 4 4 8 8 19 19 4 4 4 5 5 5 19 19 19 3 3 9 9 3 3 6 6 3 3 10 10 3 3 7 7 4 4 11 11 4 4 7 7 5 5 6 6 4 4 21 21 5 5 22 22 6 6 23 23 7 7 24 24 9 9 25 25 10 10 26 26 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 6 9 6 9 6 9 7 10 7 10 7 10 17 18 20 17 18 20 17 18 20 7 11 7 11 13 21 13 21 6 12 6 12 14 22 14 22 5 12 5 12 15 23 15 23 16 24 16 24 15 25 15 25 16 26 16 26 13 27 13 27 14 28 14 28 11 27 11 27 12 28 12 28 0.0822 179.095 122.4774 -58.5098 -116.5686 62.4442 -0.1343 -179.1348 -121.0035 59.9961 116.5994 -62.401 -67.9521 168.8672 50.6969 47.7612 -75.4194 166.4103 170.5798 47.3992 -70.7711 -0.004 179.6391 -179.1105 0.5327 -179.4482 0.311 -0.5273 179.2318 0.1386 -179.542 179.2358 -0.4448 179.3682 -0.7715 0.4603 -179.6793 -0.0834 179.5531 -179.6764 -0.0399 -0.1583 179.7577 179.3935 -0.6905 0.1266 -179.7459 -179.4729 0.6546 0.1698 -179.8213 -179.5935 0.4155 -0.1772 179.6948 179.9602 -0.1679 -0.1988 179.829 179.8848 -0.0874 0.1566 -179.7781 -179.97 0.0952 0.1975 -179.8304 -179.8115 0.1606 -0.1346 179.7997 179.9944 -0.0713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 168 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7664 LenP2D= 26247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.49D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00411 0.00660 0.01247 0.01309 0.01459 0.01574 0.01702 0.01813 0.02042 0.02043 0.02078 0.02081 0.02086 0.02086 0.02138 0.02140 0.02157 0.02170 0.02182 0.02198 0.04103 0.04816 0.05978 0.06237 0.06392 0.07131 0.07778 0.08149 0.14088 0.14661 0.15985 0.16000 0.16000 0.16000 0.16001 0.16002 0.16040 0.16200 0.20585 0.21986 0.22004 0.22606 0.22693 0.23024 0.24297 0.24544 0.24739 0.25024 0.26234 0.29338 0.29921 0.30912 0.31671 0.34084 0.34830 0.34837 0.34852 0.34873 0.35054 0.35088 0.35122 0.35182 0.35789 0.36351 0.36430 0.38247 0.40611 0.41603 0.41653 0.43523 0.44638 0.45623 0.46637 0.46849 0.47256 0.47965 1.19321 1.32025 RFO step: Lambda=-7.89935866D-08. 1 2 3 0.00084720 0.00000121 0.00000000 0.00000119 0.00000002 0.00000002 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 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 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 2.25114 2.25221 2.89253 2.89379 2.98897 2.09460 2.69396 2.65418 2.69734 2.65654 2.79018 2.66690 2.66618 2.80047 2.79963 2.09775 2.67947 2.07322 2.67960 2.06953 2.67353 2.06996 2.67302 2.07010 2.67738 2.06971 2.67689 2.06969 2.07029 2.07033 1.79405 1.94340 1.93849 2.00178 1.94023 1.84828 1.91937 2.25244 2.11137 1.91578 2.25988 2.10745 1.89632 2.09858 2.28826 1.89926 2.10256 2.28133 1.95961 1.95370 1.87079 1.93431 1.87284 1.86712 2.07276 2.11981 2.09059 2.07155 2.11789 2.09374 2.07358 2.11096 2.09864 2.07249 2.11132 2.09937 2.10161 2.09198 2.08959 2.10560 2.08789 2.08970 2.10846 2.08970 2.08502 2.10668 2.09010 2.08640 3.13285 3.14438 3.15937 3.10836 -0.00285 3.13407 2.14875 -0.99752 -2.07916 1.05776 0.00260 -3.12551 -2.10952 1.04556 2.07770 -1.05041 -1.08171 3.01288 0.97070 0.94619 -1.24240 2.99861 3.09243 0.90384 -1.13834 0.00212 3.13711 -3.13524 -0.00026 -3.13803 -0.00478 -0.00155 3.13169 -0.00148 -3.13505 3.12800 -0.00557 3.13670 -0.00706 0.00987 -3.13388 -0.00040 3.13208 -3.13442 -0.00194 0.00228 3.14100 3.13556 -0.00890 -0.00180 -3.14150 -3.13338 0.01011 0.00133 -3.14122 -3.13206 0.00858 -0.00700 3.13634 3.13672 -0.00312 -0.00251 3.13777 -3.14125 -0.00097 0.00466 -3.13739 -3.13881 0.00232 0.00071 -3.13957 -3.13992 0.00298 -0.00026 -3.14139 3.13958 -0.00155 0.00009 0.00010 -0.00001 0.00004 0.00007 -0.00003 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00001 0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00011 -0.00014 -0.00013 -0.00002 0.00001 0.00003 0.00005 0.00003 0.00004 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00004 0.00000 -0.00001 0.00003 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00002 0.00004 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00004 0.00001 -0.00001 0.00004 0.00001 0.00001 0.00001 -0.00008 0.00002 0.00043 -0.00013 0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00003 -0.00003 -0.00008 -0.00005 -0.00008 -0.00003 0.00002 -0.00005 0.00001 -0.00003 0.00002 -0.00004 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00024 0.00035 -0.00031 0.00046 -0.00022 0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00004 0.00002 0.00002 -0.00009 -0.00025 -0.00010 0.00029 0.00007 0.00007 -0.00002 -0.00005 0.00007 -0.00003 -0.00003 0.00006 -0.00003 0.00000 0.00003 -0.00003 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00279 0.00008 0.00278 0.00057 -0.00056 -0.00028 -0.00105 -0.00077 -0.00125 -0.00097 0.00058 0.00041 0.00104 0.00087 0.00120 0.00103 0.00058 0.00046 0.00057 0.00021 0.00008 0.00019 0.00043 0.00030 0.00041 0.00034 0.00021 0.00009 -0.00005 -0.00026 -0.00027 0.00005 0.00004 -0.00041 -0.00034 -0.00025 -0.00019 0.00033 0.00032 0.00015 0.00013 0.00004 -0.00004 0.00020 0.00012 0.00003 0.00004 -0.00015 -0.00013 0.00010 0.00005 0.00019 0.00014 -0.00003 -0.00006 -0.00002 -0.00004 -0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00004 0.00001 -0.00006 0.00006 -0.00001 0.00000 0.00003 0.00003 0.00005 -0.00005 0.00002 -0.00008 -0.00001 0.00002 0.00002 -0.00005 0.00004 0.00037 -0.00011 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00003 -0.00005 -0.00002 -0.00007 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00016 0.00026 -0.00020 0.00031 -0.00017 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00007 -0.00016 -0.00007 0.00025 0.00004 0.00001 -0.00001 -0.00003 0.00004 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00279 -0.00013 0.00290 0.00078 -0.00054 -0.00030 -0.00087 -0.00063 -0.00102 -0.00079 0.00056 0.00040 0.00087 0.00071 0.00101 0.00085 0.00043 0.00027 0.00039 0.00017 0.00002 0.00014 0.00032 0.00016 0.00028 0.00033 0.00021 0.00011 0.00000 -0.00023 -0.00023 0.00003 0.00003 -0.00040 -0.00032 -0.00025 -0.00018 0.00031 0.00028 0.00014 0.00011 0.00004 -0.00004 0.00018 0.00009 -0.00002 0.00004 -0.00016 -0.00010 0.00011 0.00004 0.00020 0.00013 -0.00003 -0.00004 -0.00004 -0.00004 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00005 -0.00004 0.00000 -0.00005 0.00007 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00004 0.00001 -0.00004 0.00000 2.25116 2.25223 2.89248 2.89383 2.98935 2.09449 2.69395 2.65416 2.69734 2.65654 2.79019 2.66688 2.66615 2.80042 2.79961 2.09768 2.67946 2.07324 2.67958 2.06954 2.67353 2.06997 2.67300 2.07012 2.67737 2.06972 2.67689 2.06970 2.07030 2.07033 1.79404 1.94323 1.93875 2.00158 1.94054 1.84811 1.91938 2.25242 2.11137 1.91578 2.25987 2.10746 1.89632 2.09859 2.28825 1.89925 2.10257 2.28134 1.95954 1.95354 1.87072 1.93456 1.87288 1.86713 2.07275 2.11977 2.09063 2.07153 2.11789 2.09376 2.07357 2.11096 2.09865 2.07247 2.11134 2.09937 2.10162 2.09199 2.08958 2.10560 2.08789 2.08969 2.10847 2.08970 2.08502 2.10670 2.09009 2.08640 3.13564 3.14425 3.16227 3.10914 -0.00339 3.13376 2.14788 -0.99815 -2.08018 1.05697 0.00316 -3.12510 -2.10864 1.04628 2.07870 -1.04957 -1.08129 3.01315 0.97109 0.94637 -1.24238 2.99874 3.09275 0.90400 -1.13806 0.00244 3.13732 -3.13513 -0.00026 -3.13826 -0.00501 -0.00153 3.13172 -0.00187 -3.13538 3.12775 -0.00575 3.13701 -0.00677 0.01001 -3.13377 -0.00035 3.13204 -3.13424 -0.00185 0.00226 3.14104 3.13540 -0.00900 -0.00169 -3.14146 -3.13318 0.01024 0.00130 -3.14126 -3.13209 0.00853 -0.00703 3.13632 3.13672 -0.00312 -0.00249 3.13779 -3.14130 -0.00101 0.00466 -3.13744 -3.13874 0.00234 0.00072 -3.13957 -3.13990 0.00299 -0.00030 -3.14139 3.13954 -0.00155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000016 0.006188 0.000847 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.836900e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 4 5 8 19 6 9 7 10 7 11 12 17 18 20 13 21 14 22 15 23 16 24 15 25 16 26 27 28 1.1913 1.1918 1.5307 1.5313 1.5817 1.1084 1.4256 1.4045 1.4274 1.4058 1.4765 1.4113 1.4109 1.4819 1.4815 1.1101 1.4179 1.0971 1.418 1.0952 1.4148 1.0954 1.4145 1.0955 1.4168 1.0952 1.4165 1.0952 1.0956 1.0956 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 8 3 3 6 3 3 7 4 4 7 5 5 6 3 3 3 17 17 18 4 4 13 5 5 14 6 6 15 7 7 16 9 9 15 10 10 16 11 11 13 12 12 14 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 5 8 19 8 19 19 6 9 9 7 10 10 7 11 11 6 12 12 17 18 20 18 20 20 13 21 21 14 22 22 15 23 23 16 24 24 15 25 25 16 26 26 13 27 27 14 28 28 102.7913 111.3484 111.0675 114.6936 111.1668 105.8987 109.9716 129.0554 120.9724 109.7663 129.4816 120.7477 108.6509 120.24 131.1078 108.8197 120.4678 130.7104 112.2773 111.9389 107.1881 110.8276 107.3058 106.9783 118.7605 121.456 119.7817 118.6911 121.3464 119.9624 118.8074 120.9491 120.2434 118.745 120.9699 120.285 120.4137 119.8619 119.7245 120.642 119.6271 119.7308 120.8059 119.731 119.4631 120.704 119.7542 119.5418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 A50 A51 1 2 1 17 18 17 8 8 8 6 10 6 -1 -1 -2 179.4991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.1599 181.0186 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 5 5 8 8 19 19 4 4 8 8 19 19 4 4 4 5 5 5 19 19 19 3 3 9 9 3 3 6 6 3 3 10 10 3 3 7 7 4 4 11 11 4 4 7 7 5 5 6 6 4 4 21 21 5 5 22 22 6 6 23 23 7 7 24 24 9 9 25 25 10 10 26 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 6 9 6 9 6 9 7 10 7 10 7 10 17 18 20 17 18 20 17 18 20 7 11 7 11 13 21 13 21 6 12 6 12 14 22 14 22 5 12 5 12 15 23 15 23 16 24 16 24 15 25 15 25 16 26 16 26 13 27 13 27 14 28 14 28 11 27 11 27 12 28 12 -0.1635 179.5688 123.114 -57.1536 -119.1272 60.6052 0.149 -179.0783 -120.8663 59.9063 119.0432 -60.1841 -61.9776 172.6251 55.6171 54.2129 -71.1844 171.8076 177.1833 51.786 -65.222 0.1213 179.7429 -179.6363 -0.0147 -179.7957 -0.2741 -0.0891 179.4325 -0.0846 -179.6252 179.2215 -0.3191 179.7194 -0.4042 0.5656 -179.5581 -0.0228 179.4548 -179.5889 -0.1114 0.1304 179.966 179.6546 -0.5098 -0.1031 -179.9945 -179.5294 0.5792 0.0762 -179.9789 -179.4536 0.4914 -0.4011 179.699 179.7208 -0.179 -0.1436 179.781 -179.9804 -0.0558 0.2671 -179.7594 -179.8407 0.1328 0.0406 -179.8842 -179.9044 0.1708 -0.015 -179.9886 179.8847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.18459999999993 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,17,18,8,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,12.3,13.3,14.3,15.3,17.1,18.1/rA:28N1N1CC3C3C3C3CC3C3C3C3C3C3C3C3C2C2HHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s5;s6;s7;s9;s10;s11s13;s12s14;s1s8;s2s8;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.311004 0.000000 3.508314 3.482246 0.000000 3.852377 4.900886 1.522104 0.000000 3.638174 3.977018 1.521954 2.376862 0.000000 4.153346 5.813020 2.419347 1.427543 2.352693 0.000000 4.033020 5.359035 2.419115 2.351977 1.427970 1.470424 0.000000 2.619065 2.619500 1.552270 2.543517 2.576653 3.556111 3.571171 0.000000 4.540716 5.619247 2.623259 1.383618 3.740149 2.444731 3.666788 3.226494 0.000000 4.145663 3.749967 2.623966 3.740262 1.383396 3.666787 2.444120 3.283342 5.080248 0.000000 5.036189 7.145899 3.734059 2.444180 3.714209 1.387138 2.600202 4.764809 2.841336 4.977842 0.000000 4.813294 6.303678 3.734062 3.712853 2.445225 2.598895 1.386847 4.790653 4.977095 2.841718 3.287423 0.000000 5.355431 6.996648 3.863725 2.397527 4.710313 2.783987 4.233089 4.523649 1.408251 6.092270 2.437261 5.354586 0.000000 4.901224 5.012138 3.864068 4.709534 2.397463 4.232012 2.782654 4.579470 6.091654 1.408389 5.354480 2.436885 6.914749 0.000000 5.567091 7.649044 4.288552 2.782064 4.699866 2.400230 3.825735 5.146730 2.438487 6.050223 1.406791 4.670689 1.394456 6.608104 0.000000 5.191324 6.141557 4.289147 4.699159 2.783077 3.824887 2.399774 5.190570 6.049928 2.439061 4.670972 1.406976 6.608553 1.394278 6.034312 0.000000 1.153510 3.419411 2.501368 3.080150 2.935533 3.680966 3.607851 1.465632 3.805498 3.553089 4.747500 4.621063 4.841609 4.574036 5.232823 5.020051 0.000000 3.417850 1.153861 2.482803 3.822635 3.173464 4.773331 4.469597 1.465718 4.538169 3.301596 6.072978 5.533016 5.894728 4.643085 6.536966 5.588429 2.402238 0.000000 4.525856 3.410755 1.119614 2.174028 2.172402 3.146300 3.145131 2.188927 2.984020 2.983006 4.387071 4.385516 4.270071 4.268468 4.828076 4.826564 3.446346 2.637483 0.000000 3.153465 3.158326 2.189820 2.704517 3.518858 3.964533 4.342275 1.136529 2.861609 4.362405 4.990155 5.650243 4.167808 5.668584 5.056282 6.201494 2.112502 2.115271 2.584499 0.000000 4.820080 5.347320 2.923008 2.161820 4.295986 3.440648 4.512579 3.178430 1.086765 5.535789 3.927969 5.873028 2.166707 6.692994 3.418787 6.832731 3.976766 4.336312 3.050163 2.482273 0.000000 4.389435 2.929094 2.924959 4.297833 2.162867 4.514446 3.441843 3.241859 5.537149 1.088518 5.875514 3.930125 6.695002 2.168507 6.834644 3.420943 3.695999 2.778139 3.052379 4.303922 5.800810 0.000000 5.612267 7.929346 4.578074 3.437916 4.248042 2.159639 2.917896 5.632618 3.929030 5.359987 1.087712 3.127491 3.422102 5.458307 2.171672 4.527589 5.471808 6.888494 5.245942 5.966936 5.015623 6.352529 0.000000 5.455171 7.339018 4.577823 4.246421 3.438821 2.916470 2.159672 5.650094 5.359140 3.929140 3.127420 1.087441 5.458420 3.421417 4.527378 2.171395 5.385449 6.516531 5.244393 6.418166 6.349864 5.017508 2.615469 0.000000 6.118142 7.696292 4.770000 3.383357 5.741178 3.873380 5.320829 5.274481 2.160503 7.116799 3.421155 6.438605 1.089434 7.985414 2.154973 7.697946 5.621275 6.614700 5.077270 4.724513 2.483416 7.660447 4.317373 6.504477 0.000000 5.595677 5.293975 4.770123 5.740520 3.382985 5.320089 3.872430 5.336038 7.116226 2.159942 6.438986 3.421556 7.985609 1.089809 7.697895 2.155561 5.318211 5.145629 5.075697 6.452073 7.658415 2.483432 6.504999 4.317592 9.050381 0.000000 6.444227 8.730432 5.377187 3.871784 5.726478 3.386726 4.741413 6.207219 3.422567 7.053322 2.159825 5.410564 2.154872 7.510307 1.089778 6.808895 6.212630 7.612345 5.900272 6.073406 4.312806 7.877165 2.491620 5.078095 2.478709 8.596442 0.000000 6.042458 7.101264 5.377629 5.725540 3.872646 4.740352 3.386281 6.252201 7.052847 3.422981 5.410678 2.160005 7.510610 2.154798 6.808769 1.089633 5.990724 6.608902 5.898595 7.271760 7.875038 4.314670 5.078108 2.491461 8.596261 2.479641 7.485980 0.000000 0.5726494 0.4319770 0.2935772 -9.95788 -9.92865 -9.92594 -9.92523 -9.92343 -9.92205 -9.91882 -9.91845 -9.91753 -9.91471 -9.91458 -9.91438 -9.91322 -0.88392 -0.87060 -0.83766 -0.78984 -0.78587 -0.73639 -0.71098 -0.69367 -0.66529 -0.63854 -0.59248 -0.55668 -0.54811 -0.54019 -0.53509 -0.49194 -0.48212 -0.45333 -0.44917 -0.44051 -0.41987 -0.40882 -0.39800 -0.39292 -0.37988 -0.37660 -0.35490 -0.34112 -0.33813 -0.33483 -0.32933 -0.32765 -0.32386 -0.31779 -0.31518 -0.31214 -0.30741 -0.30051 -0.27081 -0.24473 -0.23910 -0.21178 -0.07567 -0.06540 -0.04647 -0.04154 -0.03074 -0.01416 -0.00864 0.00263 0.04543 0.06859 0.07481 0.08900 0.09403 0.10358 0.10950 0.11754 0.12385 0.12592 0.13126 0.14109 0.15373 0.15922 0.17411 0.18181 0.18911 0.20139 0.20946 0.21698 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.16039 0.82959 0.95295 0.73580 0.81707 0.83196 1.08465 0.19763 0.19806 0.14468 1.16038 0.82960 0.94991 0.74225 1.05076 0.83735 0.85055 0.15082 0.19515 0.19456 1.17428 0.81391 0.71917 0.67365 0.87986 0.85835 0.90588 0.10811 0.06364 0.24646 1.17433 0.81370 0.75205 0.40868 0.89333 0.91715 0.79779 -0.08192 -0.14172 0.12603 1.17433 0.81370 0.75138 0.41237 0.93891 0.87287 0.79692 -0.09715 -0.04109 0.12165 1.17433 0.81368 0.75606 0.44655 0.93288 0.89772 0.79119 -0.09878 -0.04291 0.16376 1.17433 0.81368 0.75549 0.44381 0.90210 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0.23007 0.51934 0.23156 0.51828 0.24775 0.51787 0.24649 0.51807 0.24697 0.51829 0.24798 3.5792 -1.0989 -2.2684 4.3776 -103.4028 -92.0615 -115.3534 10.3593 0.7767 -6.6278 0.2031 11.5444 -11.7475 10.3593 0.7767 -6.6278 77.0127 -19.1887 -26.7493 24.7097 -45.5689 16.9898 6.9218 -7.4246 11.1537 -13.8542 -2706.8208 -1866.3956 -633.4816 204.0463 -13.0187 102.3950 -12.3445 42.5842 0.2059 -824.0663 -611.4378 -462.5483 27.5503 -28.9735 12.6939 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 0 220.18459999999993 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,17,18,8,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,12.3,13.3,14.3,15.3,17.1,18.1/rA:28N1N1CC3C3C3C3CC3C3C3C3C3C3C3C3C2C2HHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s5;s6;s7;s9;s10;s11s13;s12s14;s1s8;s2s8;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.434869 0.000000 3.583055 3.569850 0.000000 3.833525 4.996099 1.530659 0.000000 3.810568 4.027326 1.531327 2.392859 0.000000 4.164851 5.881633 2.421941 1.425582 2.361604 0.000000 4.151339 5.403262 2.420897 2.357670 1.427373 1.476499 0.000000 2.673075 2.672969 1.581696 2.570482 2.621157 3.584357 3.606226 0.000000 4.440539 5.739853 2.650427 1.404532 3.776909 2.462892 3.693797 3.250443 0.000000 4.408088 3.777727 2.656823 3.779431 1.405783 3.696821 2.462799 3.346912 5.140353 0.000000 5.007903 7.238088 3.759655 2.459755 3.746542 1.411264 2.629017 4.809825 2.859173 5.029500 0.000000 4.985304 6.347437 3.760242 3.740946 2.463788 2.624515 1.410883 4.849907 5.024593 2.861505 3.324610 0.000000 5.230782 7.121206 3.901595 2.428912 4.759391 2.820477 4.276080 4.559117 1.417913 6.163918 2.462119 5.414429 0.000000 5.188405 5.029419 3.905040 4.756691 2.429174 4.273082 2.816373 4.650909 6.159859 1.417983 5.414136 2.460409 6.995299 0.000000 5.475873 7.765059 4.326223 2.810964 4.743701 2.432582 3.862562 5.194347 2.460042 6.114637 1.414773 4.716920 1.416809 6.678831 0.000000 5.440007 6.178079 4.329583 4.740304 2.814907 3.859347 2.431235 5.264849 6.110957 2.462678 4.717100 1.414500 6.679730 1.416547 6.090635 0.000000 1.191251 3.502116 2.544619 3.061010 3.054696 3.690133 3.686289 1.481946 3.734918 3.734743 4.745273 4.741691 4.771840 4.767738 5.194576 5.190974 0.000000 3.494896 1.191818 2.539210 3.880193 3.207991 4.811735 4.495341 1.481501 4.612041 3.335436 6.132156 5.569406 5.972829 4.675111 6.612510 5.629914 2.439727 0.000000 4.573119 3.491820 1.108416 2.188893 2.190736 3.170373 3.170110 2.165842 3.011792 3.018822 4.435142 4.436952 4.316200 4.322132 4.883820 4.889298 3.453340 2.675895 0.000000 3.178935 3.173069 2.184436 2.745061 3.532847 4.009930 4.373366 1.110081 2.914467 4.381649 5.065684 5.706213 4.243512 5.706065 5.146586 6.257694 2.099327 2.094659 2.492483 0.000000 4.706043 5.477630 2.952316 2.187367 4.335550 3.464893 4.543742 3.192743 1.097100 5.598352 3.956169 5.926753 2.181610 6.764395 3.450974 6.900044 3.890052 4.415141 3.067973 2.516867 0.000000 4.668642 2.951380 2.959459 4.339122 2.185716 4.546281 3.463039 3.304410 5.598821 1.095150 5.930428 3.956579 6.767828 2.182011 6.902642 3.452202 3.888189 2.815043 3.077939 4.306790 5.863934 0.000000 5.612516 8.015729 4.607814 3.458769 4.281957 2.186665 2.950449 5.685519 3.954525 5.410359 1.095373 3.161730 3.453503 5.515684 2.182319 4.568594 5.492842 6.946700 5.301742 6.049911 5.051490 6.407273 0.000000 5.595949 7.390164 4.606454 4.273650 3.462372 2.943139 2.186607 5.711243 5.403195 3.956939 3.158564 1.095451 5.513577 3.452520 4.565959 2.182583 5.489478 6.557830 5.301101 6.486191 6.401759 5.051985 2.642899 0.000000 5.966260 7.836150 4.817338 3.423696 5.797846 3.915666 5.369786 5.314588 2.180943 7.196392 3.449477 6.503745 1.095245 8.072833 2.178467 7.774923 5.539390 6.704179 5.131014 4.810516 2.508188 7.742058 4.351175 6.563971 0.000000 5.917317 5.307596 4.820591 5.795283 3.422689 5.366788 3.911567 5.417040 7.192229 2.178463 6.503481 3.448178 8.072693 1.095235 7.774019 2.178292 5.534320 5.184104 5.137096 6.492889 7.738304 2.506373 6.566200 4.350969 9.144705 0.000000 6.341889 8.850610 5.420731 3.906445 5.776895 3.427366 4.786948 6.259559 3.447511 7.123843 2.176960 5.463913 2.175893 7.587480 1.095553 6.870822 6.173928 7.691707 5.963160 6.172758 4.347643 7.951211 2.509805 5.124005 2.498728 8.678455 0.000000 6.303608 7.134119 5.424043 5.772931 3.910397 4.782991 3.426410 6.332315 7.119767 3.449909 5.463284 2.176980 7.587940 2.176526 6.870290 1.095571 6.170295 6.651840 5.968731 7.336179 7.948409 4.348919 5.125638 2.510654 8.678855 2.499884 7.553281 0.000000 0.5558562 0.4241680 0.2866541 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= 196 196 196 196 196 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7652 LenP2D= 26111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.74D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 196 196 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -723.947214791961 -723.913611080665 0.033603711296 -724.081134138459 -0.167523057794 -724.141652258659 -0.060518120199 -724.174711340351 -0.033059081692 -724.175576437717 -0.000865097366 -724.175691625303 -0.000115187586 -724.175698167514 -0.000006542211 -724.175700437683 -0.000002270169 -724.175762858986 -0.000062421303 -724.175763064351 -0.000000205365 -724.175763062686 0.000000001665 -724.175763251573 -0.000000188887 -724.175763275208 -0.000000023635 -724.175763276788 -0.000000001580 -724.175763276930 -0.000000000142 -724.175763276955 -0.000000000025 -724.175763276973 -0.000000000018 -724.175763277 18 7.212183776108e+02 -3.987975119780e+03 1.389462199074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.40816511e+00 -4.32324754e-01 -8.92457277e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.000607091 -0.015622508 0.084563637 -0.079277197 0.017548574 -0.029163663 0.005835404 -0.006577869 -0.012398304 -0.007533131 -0.010737661 0.001948608 0.012087447 0.002012856 -0.000253573 -0.015614001 0.005013929 -0.003736426 0.002367273 0.016292831 -0.004599689 0.008696499 0.017008987 -0.006402969 0.003133972 0.006164924 -0.000888821 -0.010353126 0.000197304 -0.001818029 0.009141796 -0.005348807 0.003015054 0.000620419 -0.010363481 0.003457333 0.005569972 0.012947864 -0.003568443 -0.013831097 0.001187815 -0.002118094 0.008091717 -0.009935433 0.004485367 0.005386718 -0.011518874 0.004660122 0.001616732 0.015590810 -0.073635427 0.069834060 -0.011766980 0.026310711 -0.000427724 0.002630883 0.007262676 -0.009554826 -0.011524873 0.002135991 -0.000896319 0.006400144 -0.002527597 -0.003429161 0.002273688 -0.001534654 0.001586565 -0.004588582 0.001753665 0.003645759 -0.003625141 0.001687169 0.003529092 0.002299258 -0.000358282 -0.003408096 -0.001829660 0.000035882 0.003965028 -0.000351307 0.000692509 -0.001390867 -0.003778694 0.000995246 0.084563637 0.018710532 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -724.186589286426 -724.186647884658 -0.000058598232 -724.186648699145 -0.000000814486 -724.186716974133 -0.000068274988 -724.186712839554 0.000004134579 -724.186717607135 -0.000004767581 -724.186717559041 0.000000048094 -724.186717654181 -0.000000095140 -724.186717656881 -0.000000002700 -724.186717657115 -0.000000000234 -724.186717657132 -0.000000000017 -724.186717657096 0.000000000035 -724.186717657 12 7.203583473809e+02 -3.960670006776e+03 1.376332640497e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.043703 -14.036219 -10.015649 -9.978083 -9.970873 -9.962066 -9.932754 -9.930315 -9.929672 -9.927990 -9.926785 -9.923132 -9.922819 -9.922198 -9.919445 -9.919427 -9.919080 -9.917963 -0.870138 -0.855859 -0.832165 -0.783208 -0.779690 -0.733681 -0.706456 -0.689533 -0.662857 -0.637514 -0.589903 -0.554899 -0.546131 -0.538847 -0.533477 -0.491197 -0.479565 -0.451845 -0.446625 -0.437787 -0.419667 -0.408340 -0.395775 -0.391300 -0.379651 -0.376676 -0.352244 -0.337331 -0.335349 -0.330791 -0.330016 -0.326898 -0.321814 -0.316604 -0.312789 -0.310416 -0.308170 -0.299245 -0.269200 -0.243136 -0.238116 -0.211524 -0.079314 -0.070059 -0.057004 -0.046008 -0.039014 -0.026139 -0.016323 -0.011533 0.039730 0.063415 0.072269 0.086770 0.092485 0.099464 0.108041 0.115920 0.120085 0.123007 0.126295 0.137513 0.149542 0.156906 0.166783 0.174835 0.184097 0.194485 0.205668 0.208249 0.215823 0.230426 0.236336 0.241359 0.243776 0.254099 0.257167 0.265634 0.273828 0.283860 0.289109 0.296030 0.306771 0.311887 0.316043 0.329689 0.335798 0.342372 0.349933 0.355372 0.357493 0.360686 0.366254 0.376015 0.379263 0.383073 0.386467 0.397147 0.404301 0.404866 0.412074 0.417892 0.425893 0.428586 0.435733 0.453163 0.456062 0.473748 0.483186 0.488724 0.500489 0.503289 0.512852 0.529035 0.536597 0.546950 0.561027 0.580766 0.589696 0.594916 0.598921 0.607685 0.623625 0.635189 0.638333 0.641707 0.675612 0.678871 0.682424 0.709662 0.726802 0.749959 0.786267 0.792598 0.810797 0.825236 0.860504 0.866829 0.912020 0.924202 0.933277 0.952714 0.973408 0.988465 0.991945 1.001365 1.003862 1.027096 1.055691 1.122365 1.147402 1.157931 1.184311 1.207550 1.216455 1.248210 1.258073 1.273883 1.320389 1.331960 1.353405 1.443683 1.465387 1.472016 22.258701 22.410488 22.436061 22.515637 22.560899 22.563515 22.582808 22.604284 22.608961 22.647127 22.659407 22.698368 22.704994 22.724295 22.778557 22.801336 31.467508 31.471245 22.047653 22.047752 15.957811 15.948494 15.949149 15.956664 15.952375 15.952161 15.952612 15.952100 15.954347 15.955818 15.956018 15.954757 15.953963 15.954766 15.955874 15.956019 2.094867 2.237036 1.529991 1.500361 1.579403 1.540525 1.613536 1.630269 1.676337 1.597961 1.450615 1.460629 1.461339 1.511830 1.465702 1.183604 1.126367 1.225226 1.236436 1.229228 1.329278 1.316493 1.399106 1.300132 1.380118 1.330247 1.055418 1.478259 1.654538 1.163009 1.504627 1.507029 1.517711 1.722201 1.460944 1.624005 1.525019 1.514623 1.097655 1.168949 1.180926 1.239291 1.443799 1.417455 1.774712 1.502356 1.662554 1.794227 1.687629 1.811776 1.578287 1.583622 1.185138 1.280148 1.360895 1.512637 1.227920 1.290813 1.334923 1.198484 1.616147 1.337860 1.380204 1.094323 1.705558 1.513156 1.502301 1.586228 1.146158 1.620634 1.095029 1.268690 1.621650 1.478634 1.274290 1.589942 1.275146 1.371464 1.380790 1.655939 1.591285 1.580654 1.403177 1.512603 1.373496 1.363292 1.539468 2.212961 1.751587 1.729135 1.865599 1.465911 1.685535 1.518915 1.654492 1.855204 1.665277 1.847482 1.897774 1.838371 1.759696 1.858148 1.920880 1.659446 2.152045 2.147282 1.636842 1.641748 1.692168 1.552912 1.847263 1.657231 1.827429 1.753601 2.131127 2.171647 1.978463 2.116977 2.519826 2.842199 2.208036 2.093291 2.119763 3.260513 1.856600 1.900677 2.203095 2.386018 2.273273 2.260700 2.509355 2.989658 3.348122 2.968835 2.444753 2.475052 2.767648 3.757429 3.138981 2.887264 2.857252 2.893054 2.947663 2.970321 2.899384 3.076051 3.005681 3.123053 3.204007 2.631572 2.570484 2.651774 2.860587 2.975558 2.716892 3.166407 2.782932 3.129355 3.791331 3.395511 3.304009 2.990593 2.909410 3.050651 57.413568 57.417433 57.406725 57.411341 57.409197 57.406334 57.401741 57.392229 57.404498 57.409300 57.401992 57.407201 57.388585 57.394458 57.386191 57.382194 80.059369 80.060948 7.203583473809D+02 PT2561.100S Wed Mar 7 13:27:42 2018 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 N N C C C C C C C C C C C C C C C C H H H H H H H H H H 0.047206 0.038663 -0.443313 0.340563 0.256113 0.165523 0.161213 -0.133581 -0.449691 -0.394776 -0.404015 -0.408571 -0.243116 -0.248635 -0.232554 -0.229428 -0.160484 -0.189068 0.285058 0.293446 0.246124 0.264894 0.251026 0.249105 0.233973 0.235636 0.234960 0.233728 0.00000 -9.96207 -9.93275 -9.93031 -9.92967 -9.92799 -9.92678 -9.92313 -9.92282 -9.92220 -9.91944 -9.91943 -9.91908 -9.91796 -0.87014 -0.85586 -0.83217 -0.78321 -0.77969 -0.73368 -0.70646 -0.68953 -0.66286 -0.63751 -0.58990 -0.55490 -0.54613 -0.53885 -0.53348 -0.49120 -0.47957 -0.45185 -0.44662 -0.43779 -0.41967 -0.40834 -0.39578 -0.39130 -0.37965 -0.37668 -0.35224 -0.33733 -0.33535 -0.33079 -0.33002 -0.32690 -0.32181 -0.31660 -0.31279 -0.31042 -0.30817 -0.29925 -0.26920 -0.24314 -0.23812 -0.21152 -0.07931 -0.07006 -0.05700 -0.04601 -0.03901 -0.02614 -0.01632 -0.01153 0.03973 0.06342 0.07227 0.08677 0.09249 0.09946 0.10804 0.11592 0.12008 0.12301 0.12630 0.13751 0.14954 0.15691 0.16678 0.17484 0.18410 0.19449 0.20567 0.20825 0.21582 0.23043 0.23634 0.24136 0.24378 0.25410 0.25717 0.26563 0.27383 0.28386 0.28911 0.29603 0.30677 0.31189 0.31604 0.32969 0.33580 0.34237 0.34993 0.35537 0.35749 0.36069 0.36625 0.37602 0.37926 0.38307 0.38647 0.39715 0.40430 0.40487 0.41207 0.41789 0.42589 0.42859 0.43573 0.45316 0.45606 0.47375 0.48319 0.48872 0.50049 0.50329 0.51285 0.52903 0.53660 0.54695 0.56103 0.58077 0.58970 0.59492 0.59892 0.60769 0.62362 0.63519 0.63833 0.64171 0.67561 0.67887 0.68242 0.70966 0.72680 0.74996 0.78627 0.79260 0.81080 0.82524 0.86050 0.86683 0.91202 0.92420 0.93328 0.95271 0.97341 0.98847 0.99195 1.00137 1.00386 1.02710 1.05569 1.12236 1.14740 1.15793 1.18431 1.20755 1.21645 1.24821 1.25807 1.27388 1.32039 1.33196 1.35340 1.44368 1.46539 1.47202 22.25870 22.41049 22.43606 22.51564 22.56090 22.56351 22.58281 22.60428 22.60896 22.64713 22.65941 22.69837 22.70499 22.72429 22.77856 22.80134 31.46751 31.47124 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 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5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.16049 0.82954 0.95964 0.76080 0.81274 0.82051 1.05982 0.21194 0.21393 0.15359 1.16048 0.82955 0.95711 0.76551 1.03412 0.82944 0.83358 0.15788 0.21175 0.20991 1.17432 0.81390 0.72041 0.68130 0.87299 0.85005 0.90498 0.11883 0.06464 0.23893 1.17435 0.81373 0.75026 0.43635 0.88538 0.91345 0.79753 -0.07555 -0.14289 0.12438 1.17435 0.81374 0.74980 0.43772 0.93121 0.86803 0.79573 -0.10913 -0.03665 0.12258 1.17435 0.81370 0.75445 0.46935 0.92408 0.89555 0.78851 -0.09852 -0.05147 0.16086 1.17435 0.81371 0.75373 0.47020 0.89852 0.91790 0.79262 -0.04537 -0.09548 0.16245 1.17429 0.81405 0.73109 0.61787 0.86628 0.94380 0.84688 0.04373 0.09013 -0.00373 1.17435 0.81401 0.74867 0.56502 0.91565 0.92115 0.78811 0.05786 0.20164 0.24576 1.17436 0.81399 0.75005 0.57675 0.93104 0.91073 0.78047 0.12450 0.08710 0.23842 1.17436 0.81402 0.75016 0.55590 0.91089 0.92480 0.78296 0.04522 0.19742 0.23436 1.17436 0.81402 0.75005 0.55382 0.92779 0.90831 0.78313 0.14973 0.10203 0.23166 1.17441 0.81415 0.75543 0.53009 0.92019 0.90734 0.77401 0.08036 0.07299 0.21284 1.17442 0.81413 0.75586 0.53209 0.93389 0.89611 0.77112 0.13192 0.02394 0.21164 1.17443 0.81413 0.75646 0.53091 0.93514 0.89427 0.77002 0.13487 0.00151 0.21559 1.17442 0.81413 0.75632 0.53078 0.90665 0.92256 0.77061 -0.02706 0.15761 0.22050 1.17461 0.81382 0.78103 0.32941 0.79313 0.79260 0.92982 0.21287 0.21132 0.10226 1.17462 0.81373 0.78433 0.32986 0.91994 0.79133 0.80097 0.11704 0.22394 0.21551 0.50665 0.21008 0.49973 0.20457 0.51626 0.24552 0.51422 0.22578 0.51541 0.23951 0.51568 0.24078 0.51530 0.25328 0.51512 0.25196 0.51527 0.25322 0.51541 0.25380 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 N N C C C C C C C C C C C C C C C C H H H H H H H H H H 0.017000 0.010670 -0.440347 0.323020 0.252627 0.169116 0.157371 -0.124383 -0.432225 -0.387411 -0.390087 -0.394896 -0.241806 -0.245113 -0.227314 -0.226537 -0.140885 -0.171270 0.283276 0.295700 0.238225 0.260001 0.245086 0.243541 0.231420 0.232918 0.231512 0.230790 0.00000 1.35922433e+00 -4.85939402e-01 -9.69415608e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4548 -1.2351 -2.4640 4.4196 -103.4607 -92.3121 -115.8235 10.3824 0.7416 -8.0608 0.4047 11.5533 -11.9580 10.3824 0.7416 -8.0608 81.9339 -23.2125 -29.0296 23.3087 -47.1308 16.7282 3.2488 -9.3366 7.1139 -13.4249 -2768.1714 -1926.5457 -645.1927 211.6249 -20.5866 98.9842 -44.2251 20.6806 -27.9069 -841.0078 -617.8833 -481.6218 18.7685 -30.3339 5.4879 0 -724.1867177 5.015E-9 2.998E-5 0.3008968,8.5896049,-8.8905017,7.7190254,0.5513792,-5.9930248 C01 [X(C16H10N2)] 1.3592243 -0.4859394 -0.9694156 @ 0.000007618 0.000012840 0.000093428 -0.000095071 0.000010572 -0.000017021 0.000050735 -0.000035710 -0.000071877 0.000006075 -0.000002642 -0.000006306 -0.000027174 -0.000044840 0.000017490 0.000019858 0.000008164 0.000006253 -0.000000286 -0.000019389 0.000004277 -0.000032365 0.000083218 0.000059845 -0.000028377 -0.000022113 -0.000002236 0.000018039 0.000011144 -0.000007331 -0.000036289 0.000004462 -0.000004372 0.000011060 0.000035023 -0.000000594 0.000014630 -0.000029330 0.000010721 0.000017920 -0.000018030 0.000012708 0.000000623 0.000035734 -0.000013556 -0.000021360 0.000015337 -0.000009046 0.000020879 -0.000039132 -0.000093509 0.000095239 0.000004437 -0.000017673 -0.000007309 0.000019244 0.000039814 -0.000023134 -0.000016767 0.000001418 -0.000001551 0.000008862 -0.000002834 -0.000003479 -0.000010601 -0.000001485 0.000008566 -0.000004414 -0.000000219 0.000001844 -0.000010565 0.000003362 -0.000004466 0.000009503 -0.000005915 -0.000003212 0.000004920 0.000001509 -0.000000538 -0.000005889 -0.000001166 0.000011525 -0.000004042 0.000004314 220.18459999999993 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,17,18,8,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,12.3,13.3,14.3,15.3,17.1,18.1/rA:28N1N1CC3C3C3C3CC3C3C3C3C3C3C3C3C2C2HHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s5;s6;s7;s9;s10;s11s13;s12s14;s1s8;s2s8;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000262448 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C16H10N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.18459999999993 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,17,18,8,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,12.3,13.3,14.3,15.3,17.1,18.1/rA:28N1N1CC3C3C3C3CC3C3C3C3C3C3C3C3C2C2HHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s5;s6;s7;s9;s10;s11s13;s12s14;s1s8;s2s8;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5164.inp" -scrdir="/scratch/" chk=000262448-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 000262448 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000096 0.000035 0.008309 0.001912 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.407829e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1139.7922548432 200 472 200 60 60 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 28 28 28 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 0 220.18459999999993 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,17,18,8,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,12.3,13.3,14.3,15.3,17.1,18.1/rA:28N1N1CC3C3C3C3CC3C3C3C3C3C3C3C3C2C2HHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s5;s6;s7;s9;s10;s11s13;s12s14;s1s8;s2s8;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.434870 0.000000 3.583055 3.569851 0.000000 3.833526 4.996100 1.530660 0.000000 3.810569 4.027326 1.531327 2.392859 0.000000 4.164851 5.881634 2.421942 1.425581 2.361605 0.000000 4.151339 5.403263 2.420897 2.357670 1.427374 1.476499 0.000000 2.673075 2.672969 1.581696 2.570482 2.621157 3.584357 3.606227 0.000000 4.440539 5.739854 2.650427 1.404533 3.776909 2.462892 3.693797 3.250443 0.000000 4.408087 3.777727 2.656823 3.779430 1.405782 3.696821 2.462799 3.346911 5.140353 0.000000 5.007902 7.238088 3.759655 2.459755 3.746543 1.411263 2.629016 4.809824 2.859172 5.029500 0.000000 4.985304 6.347437 3.760242 3.740946 2.463789 2.624515 1.410883 4.849908 5.024593 2.861505 3.324610 0.000000 5.230782 7.121206 3.901596 2.428912 4.759391 2.820477 4.276080 4.559116 1.417913 6.163917 2.462119 5.414430 0.000000 5.188406 5.029420 3.905041 4.756691 2.429175 4.273082 2.816374 4.650910 6.159860 1.417984 5.414136 2.460409 6.995300 0.000000 5.475874 7.765060 4.326223 2.810964 4.743701 2.432582 3.862562 5.194347 2.460042 6.114637 1.414774 4.716920 1.416809 6.678832 0.000000 5.440009 6.178080 4.329583 4.740305 2.814908 3.859347 2.431236 5.264850 6.110957 2.462678 4.717100 1.414500 6.679731 1.416547 6.090636 0.000000 1.191251 3.502117 2.544620 3.061010 3.054696 3.690132 3.686289 1.481946 3.734918 3.734742 4.745272 4.741691 4.771839 4.767738 5.194576 5.190975 0.000000 3.494896 1.191819 2.539210 3.880193 3.207990 4.811735 4.495341 1.481501 4.612041 3.335436 6.132156 5.569406 5.972829 4.675111 6.612510 5.629914 2.439727 0.000000 4.573120 3.491820 1.108416 2.188894 2.190736 3.170373 3.170111 2.165842 3.011793 3.018823 4.435142 4.436953 4.316200 4.322133 4.883820 4.889298 3.453340 2.675895 0.000000 3.178935 3.173069 2.184436 2.745062 3.532847 4.009930 4.373366 1.110080 2.914468 4.381648 5.065683 5.706213 4.243512 5.706065 5.146586 6.257694 2.099327 2.094658 2.492483 0.000000 4.706042 5.477630 2.952316 2.187367 4.335550 3.464893 4.543742 3.192743 1.097100 5.598352 3.956169 5.926753 2.181610 6.764395 3.450974 6.900044 3.890051 4.415141 3.067973 2.516867 0.000000 4.668643 2.951380 2.959459 4.339122 2.185715 4.546281 3.463040 3.304411 5.598822 1.095150 5.930428 3.956579 6.767828 2.182011 6.902643 3.452202 3.888189 2.815043 3.077939 4.306790 5.863934 0.000000 5.612516 8.015730 4.607814 3.458769 4.281958 2.186665 2.950449 5.685519 3.954525 5.410359 1.095373 3.161731 3.453503 5.515684 2.182319 4.568595 5.492842 6.946700 5.301743 6.049912 5.051490 6.407273 0.000000 5.595949 7.390165 4.606454 4.273650 3.462373 2.943139 2.186606 5.711243 5.403195 3.956939 3.158564 1.095451 5.513577 3.452520 4.565959 2.182583 5.489478 6.557830 5.301101 6.486191 6.401758 5.051985 2.642899 0.000000 5.966259 7.836150 4.817339 3.423696 5.797846 3.915666 5.369786 5.314588 2.180943 7.196392 3.449477 6.503745 1.095245 8.072833 2.178467 7.774924 5.539390 6.704179 5.131014 4.810516 2.508188 7.742058 4.351175 6.563971 0.000000 5.917317 5.307596 4.820590 5.795283 3.422689 5.366788 3.911568 5.417040 7.192229 2.178464 6.503481 3.448178 8.072693 1.095236 7.774020 2.178292 5.534320 5.184103 5.137096 6.492889 7.738304 2.506373 6.566201 4.350969 9.144706 0.000000 6.341888 8.850610 5.420731 3.906445 5.776895 3.427365 4.786947 6.259559 3.447511 7.123842 2.176960 5.463912 2.175893 7.587480 1.095552 6.870822 6.173927 7.691707 5.963160 6.172757 4.347643 7.951211 2.509804 5.124005 2.498728 8.678455 0.000000 6.303609 7.134120 5.424043 5.772931 3.910397 4.782991 3.426410 6.332315 7.119767 3.449909 5.463284 2.176980 7.587941 2.176526 6.870290 1.095571 6.170295 6.651840 5.968732 7.336179 7.948409 4.348919 5.125638 2.510654 8.678855 2.499885 7.553281 0.000000 C16H10N2 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 0 220.18459999999993 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,17,18,8,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,12.3,13.3,14.3,15.3,17.1,18.1/rA:28N1N1CC3C3C3C3CC3C3C3C3C3C3C3C3C2C2HHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s5;s6;s7;s9;s10;s11s13;s12s14;s1s8;s2s8;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5558561 0.4241680 0.2866541 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= 8256 NPrTT= 43186 LenC2= 7652 LenP2D= 26111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.74D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 196 196 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -723.974847043273 -723.907408548745 0.067438494528 -724.082470785432 -0.175062236687 -724.164120000340 -0.081649214908 -724.185863090634 -0.021743090294 -724.186509245078 -0.000646154444 -724.186656483611 -0.000147238533 -724.186660303956 -0.000003820345 -724.186711514504 -0.000051210548 -724.186707472018 0.000004042486 -724.186712271376 -0.000004799358 -724.186712271324 0.000000000052 -724.186712313892 -0.000000042568 -724.186712331134 -0.000000017242 -724.186712332090 -0.000000000956 -724.186712332159 -0.000000000069 -724.186712332188 -0.000000000029 -724.186712332 17 7.203583970075e+02 -3.960670003756e+03 1.376332639573e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 402653184 MDV= 200496801 LenX= 200496801 LenY= 200456360 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083674. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.66D-15 1.15D-09 XBig12= 5.48D+02 1.52D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.66D-15 1.15D-09 XBig12= 1.50D+02 1.96D+00. 84 vectors produced by pass 2 Test12= 9.66D-15 1.15D-09 XBig12= 1.20D+00 1.16D-01. 84 vectors produced by pass 3 Test12= 9.66D-15 1.15D-09 XBig12= 1.59D-03 4.30D-03. 68 vectors produced by pass 4 Test12= 9.66D-15 1.15D-09 XBig12= 5.12D-07 5.05D-05. 15 vectors produced by pass 5 Test12= 9.66D-15 1.15D-09 XBig12= 9.68D-11 8.98D-07. 3 vectors produced by pass 6 Test12= 9.66D-15 1.15D-09 XBig12= 1.27D-14 7.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 422 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.478 17.694 184.365 -13.087 21.337 103.794 463.497 32.891 362.818 -45.102 71.720 201.553 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1852.300S Wed Mar 7 13:35:40 2018 -14.04370 -14.03622 -10.01565 -9.97808 -9.97087 -9.96207 -9.93275 -9.93031 -9.92967 -9.92799 -9.92678 -9.92313 -9.92282 -9.92220 -9.91944 -9.91943 -9.91908 -9.91796 -0.87014 -0.85586 -0.83216 -0.78321 -0.77969 -0.73368 -0.70646 -0.68953 -0.66286 -0.63751 -0.58990 -0.55490 -0.54613 -0.53885 -0.53348 -0.49120 -0.47956 -0.45184 -0.44662 -0.43779 -0.41967 -0.40834 -0.39577 -0.39130 -0.37965 -0.37668 -0.35224 -0.33733 -0.33535 -0.33079 -0.33002 -0.32690 -0.32181 -0.31660 -0.31279 -0.31042 -0.30817 -0.29925 -0.26920 -0.24314 -0.23812 -0.21152 -0.07931 -0.07006 -0.05700 -0.04601 -0.03901 -0.02614 -0.01632 -0.01153 0.03973 0.06341 0.07227 0.08677 0.09248 0.09946 0.10804 0.11592 0.12008 0.12301 0.12630 0.13751 0.14954 0.15691 0.16678 0.17483 0.18410 0.19449 0.20567 0.20825 0.21582 0.23043 0.23634 0.24136 0.24377 0.25410 0.25717 0.26564 0.27384 0.28385 0.28911 0.29604 0.30678 0.31189 0.31604 0.32969 0.33581 0.34238 0.34993 0.35538 0.35751 0.36068 0.36626 0.37602 0.37926 0.38307 0.38647 0.39714 0.40431 0.40487 0.41208 0.41790 0.42590 0.42859 0.43573 0.45317 0.45606 0.47375 0.48319 0.48873 0.50049 0.50329 0.51286 0.52904 0.53660 0.54695 0.56102 0.58076 0.58970 0.59491 0.59892 0.60770 0.62363 0.63519 0.63832 0.64171 0.67561 0.67887 0.68242 0.70965 0.72679 0.74996 0.78626 0.79261 0.81079 0.82524 0.86051 0.86683 0.91202 0.92420 0.93328 0.95273 0.97342 0.98847 0.99194 1.00137 1.00386 1.02709 1.05570 1.12236 1.14740 1.15794 1.18432 1.20756 1.21645 1.24822 1.25807 1.27387 1.32038 1.33196 1.35340 1.44368 1.46539 1.47202 22.25870 22.41049 22.43606 22.51564 22.56090 22.56352 22.58281 22.60428 22.60896 22.64713 22.65941 22.69837 22.70500 22.72430 22.77856 22.80134 31.46751 31.47124 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 N N C C C C C C C C C C C C C C C C H H H H H H H H H H 0.017001 0.010674 -0.440366 0.322948 0.252716 0.169183 0.157275 -0.124404 -0.432183 -0.387420 -0.390132 -0.394857 -0.241803 -0.245123 -0.227315 -0.226532 -0.140882 -0.171272 0.283276 0.295714 0.238243 0.259992 0.245095 0.243537 0.231424 0.232917 0.231510 0.230786 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 N N C C C C C C C C C C C C C C C C 0.017001 0.010674 -0.157091 0.322948 0.252716 0.169183 0.157275 0.171310 -0.193940 -0.127429 -0.145037 -0.151320 -0.010379 -0.012206 0.004195 0.004254 -0.140882 -0.171272 0.00000 -1.34773023e+00 4.78992191e-01 -9.88629355e-01 2.31477570e+02 1.76938528e+01 1.84364752e+02 -1.30870151e+01 2.13373848e+01 1.03794211e+02 -8.1730 -0.0004 -0.0002 0.0005 3.8136 4.6967 39.3332 53.6284 85.8668 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.3205 53.6276 85.8662 93.6419 123.8694 143.8908 164.3769 205.4038 220.3800 293.7422 321.1417 366.0337 407.9233 422.7924 444.7939 447.1268 479.9028 506.9549 556.7047 563.4503 568.4665 617.1436 642.8319 680.1350 722.0782 745.3515 749.8930 759.8233 792.6055 800.2740 848.3558 875.1520 881.9431 898.6566 948.5503 956.9959 989.5069 993.3701 995.4002 996.6695 1020.1221 1024.0703 1032.2244 1100.4387 1113.4782 1164.4239 1169.7136 1173.9796 1181.0288 1190.8513 1210.0753 1244.2078 1262.6426 1299.4997 1305.2492 1309.7645 1378.2662 1404.6617 1440.7995 1445.8850 1469.3871 1485.2594 1592.9917 1595.2407 1619.1660 1620.5224 2204.4882 2211.7394 2983.2097 2994.8784 3115.8830 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