Gaussian 09 GINC-KIMIK2065 CBGUSER 000133422 EM64L-G09RevD.01 8-Jul-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 306.2141999999998 0 1 AuxInfo=1/0/N:13,14,21,15,16,19,20,11,12,22,10,8,17,9,24,18,23,7,6,4,5,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,22.2,23.1/rA:41OO1N2NNNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;;s9;s9;s10s11;s10s12;s8;s8;s3;s1s2s8;s15s17;s16s17;s10;s21;s3s4s5;s6s7s22;s11;s12;s13;s14;s15;s16;s19;s20;s21;s22;s4;s4;s5;s5;s6;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14481.inp" -scrdir="/scratch/" chk=000133422.chk nprocshared=4 mem=3GB #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 000133422 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 15 15 16 16 17 17 19 20 21 21 22 22 9 18 18 17 23 23 35 36 23 37 38 24 39 40 24 41 15 16 18 11 12 13 14 21 13 25 14 26 27 28 19 29 20 30 19 20 31 32 22 33 24 34 1.3608 1.397 1.2217 1.3986 1.3118 1.3749 1.0142 1.0141 1.3782 1.0143 1.014 1.3745 1.0146 1.0135 1.3083 1.0261 1.3798 1.3799 1.4848 1.395 1.3949 1.3948 1.3949 1.4544 1.3948 1.0866 1.3948 1.0867 1.086 1.0873 1.3949 1.0859 1.3949 1.0858 1.3948 1.395 1.0869 1.087 1.3518 1.0862 1.4975 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 9 17 23 23 35 23 23 37 24 24 39 24 15 15 16 1 1 11 13 13 14 9 9 13 9 9 14 10 10 11 10 10 12 8 8 19 8 8 20 3 3 19 1 1 2 15 15 17 16 16 17 10 10 22 21 21 24 3 3 4 6 6 7 1 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 18 23 35 36 36 37 38 38 39 40 40 41 16 18 18 11 12 12 14 21 21 13 25 25 14 26 26 11 27 27 12 28 28 19 29 29 20 30 30 19 20 20 2 8 8 17 31 31 17 32 32 22 33 33 24 34 34 4 5 5 7 22 22 114.3265 118.8988 121.0885 121.5228 117.3886 121.0272 122.1543 116.8184 120.812 122.8034 116.3844 108.5819 122.2056 118.8931 118.9013 119.9744 120.0307 119.9948 119.9998 120.041 119.9592 119.9988 120.3262 119.6741 120.0023 120.3592 119.6384 120.0049 122.6912 117.2904 119.9993 121.0655 118.9351 118.8919 121.7798 119.3279 118.8999 122.4582 118.6368 119.9913 120.0151 119.9936 125.6413 111.1527 123.2019 120.0113 119.442 120.5467 119.9977 119.4728 120.5294 124.9516 115.1011 119.9439 123.5117 121.9841 114.4889 120.7287 127.2914 111.9799 120.9235 123.277 115.7995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 18 18 9 9 23 23 17 17 35 35 36 36 37 37 38 38 39 39 40 40 41 41 16 16 18 18 15 15 18 18 15 15 16 16 1 1 12 12 1 1 11 11 14 14 21 21 13 13 21 21 13 13 14 14 9 9 25 25 9 9 26 26 8 8 29 29 8 8 30 30 3 3 20 20 3 3 19 19 10 10 33 33 21 21 34 34 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 9 9 18 18 17 17 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 15 15 15 15 16 16 16 16 18 18 18 18 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 21 21 21 21 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 11 12 2 8 19 20 4 5 3 5 3 5 3 4 3 4 7 22 7 22 6 22 19 29 19 29 20 30 20 30 1 2 1 2 13 25 13 25 14 26 14 26 11 27 11 27 12 28 12 28 22 33 22 33 10 27 10 27 10 28 10 28 17 31 17 31 17 32 17 32 15 31 15 31 16 32 16 32 24 34 24 34 6 7 6 7 -90.0052 90.005 -0.7162 -179.9993 90.0004 -90.0427 -179.9993 0.0154 0.0338 -179.9788 179.9342 -0.0784 179.9471 -0.0393 0.0277 -179.9586 0.0375 179.9681 -179.8289 0.1017 -0.0338 -179.9693 0.0133 179.783 -179.9863 -0.2166 -0.0073 179.1635 179.9922 -0.837 149.3051 -29.9986 -30.6944 150.0019 -179.9841 -0.3188 0.0056 179.6709 179.9851 0.012 -0.0047 -179.9777 0.0075 -178.6139 179.9881 1.3667 -0.0066 -179.9161 -179.9872 0.1033 20.002 -160.6752 -160.0174 19.3054 -0.0071 178.6874 -179.6745 -0.98 0.0051 179.9166 179.9784 -0.1101 -0.015 179.9087 -179.7905 0.1333 0.0032 179.8571 -179.1997 0.6542 179.9681 0.0452 0.0112 -179.9117 -179.9621 0.1855 -0.0052 -179.8576 179.5142 1.0113 0.222 -178.281 0.7974 -179.2687 179.4022 -0.6639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 246 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 41 41 41 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= 15931 NPrTT= 82365 LenC2= 11455 LenP2D= 35889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.84D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00171 0.00306 0.00599 0.00769 0.00832 0.01475 0.01891 0.01913 0.01915 0.01951 0.02018 0.02046 0.02085 0.02127 0.02141 0.02151 0.02154 0.02157 0.02166 0.02171 0.02181 0.02191 0.02215 0.02233 0.02242 0.02258 0.02278 0.02305 0.02372 0.02422 0.02512 0.02652 0.02830 0.02996 0.03427 0.04226 0.07194 0.14247 0.14455 0.15724 0.15897 0.15916 0.15965 0.15987 0.15998 0.15999 0.16005 0.16006 0.16018 0.16028 0.16078 0.16082 0.16120 0.16558 0.21334 0.21854 0.22010 0.22158 0.22695 0.22842 0.23016 0.23419 0.23931 0.24175 0.24647 0.24815 0.25014 0.25220 0.25279 0.25646 0.26598 0.29243 0.31489 0.33177 0.34655 0.35112 0.35153 0.35163 0.35205 0.35276 0.35286 0.35309 0.35388 0.35474 0.36316 0.39752 0.41040 0.41717 0.42534 0.42710 0.42883 0.43495 0.43801 0.45226 0.45260 0.45290 0.45320 0.45395 0.45424 0.46133 0.46390 0.46548 0.46677 0.47430 0.47897 0.48797 0.49563 0.50027 0.50765 0.51208 0.52621 0.57000 0.64366 0.66877 0.73998 0.88404 RFO step: Lambda=-1.02241739D-07. 1 2 3 0.00133818 0.00000195 0.00000000 0.00000626 0.00000622 0.00000622 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.68138 2.68983 2.37259 2.64171 2.49471 2.62721 1.92216 1.92035 2.63690 1.92327 1.92465 2.64448 1.92209 1.92137 2.50781 1.97141 2.68711 2.69251 2.79169 2.67943 2.67541 2.69640 2.68799 2.78037 2.64988 2.06778 2.66517 2.05926 2.06873 2.07376 2.65188 2.07021 2.64839 2.06566 2.71352 2.70295 2.07262 2.06790 2.58545 2.08142 2.79515 2.06867 2.18584 2.18474 2.02919 2.13002 2.08553 2.10998 2.06761 2.05661 2.09709 2.12909 2.05699 1.97262 2.07356 2.05869 2.15085 1.97451 2.20563 2.10305 2.05140 2.15188 2.07991 2.09780 2.07037 2.11501 2.06553 2.10251 2.11515 2.10994 2.09766 2.07558 2.13865 2.07785 2.06668 2.10893 2.06596 2.10826 2.10410 2.07847 2.10061 2.15890 2.06447 2.05751 2.15712 1.92974 2.19632 2.10715 2.08874 2.08559 2.11462 2.11208 2.05649 2.20938 1.98893 2.08487 2.21672 2.11882 1.94764 2.06159 2.20837 2.01220 2.19176 2.06547 2.02595 -3.13169 0.01264 0.00188 -3.14152 0.78725 -2.42889 -3.07030 0.12271 0.00854 3.10444 2.85397 -0.33331 2.76781 -0.32363 -0.03554 -3.12698 -0.00010 3.14127 -3.13614 0.00523 0.00006 -3.14131 -0.02093 3.11225 3.13429 -0.01570 0.01458 -3.12656 -3.14141 0.00064 3.12759 -0.01585 0.00028 3.14002 -3.13959 0.00103 -0.00056 3.14006 3.13883 -0.00285 0.00017 -3.14151 0.00040 -3.13992 3.14106 0.00075 -0.00081 3.14121 -3.14152 0.00050 0.01088 -3.13195 -3.13165 0.00871 0.00027 3.14061 -3.14033 0.00001 0.00054 -3.14148 -3.14097 0.00020 0.00119 3.07977 -3.13179 -0.05322 0.01163 -3.13077 -3.13043 0.01036 3.09173 0.01304 0.02441 -3.05427 -3.10227 0.04011 -0.03084 3.11153 -3.14042 0.00255 0.00247 -3.13775 0.00806 -3.13374 -3.13480 0.00659 -0.00002 -0.00013 0.00009 -0.00004 -0.00004 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00008 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 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 0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00004 0.00004 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00013 0.00002 0.00008 -0.00010 -0.00001 -0.00002 0.00002 0.00003 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00010 -0.00006 -0.00003 0.00003 0.00015 -0.00019 0.00000 -0.00004 0.00005 0.00002 0.00003 -0.00006 0.00009 -0.00006 -0.00003 -0.00001 0.00007 -0.00006 0.00002 -0.00008 0.00008 0.00000 0.00001 -0.00001 0.00141 0.00138 -0.00125 -0.00133 -0.00033 -0.00014 0.00081 0.00028 -0.00028 0.00019 0.00150 0.00196 0.00071 0.00020 0.00063 0.00011 0.00053 0.00059 0.00213 0.00219 0.00018 0.00012 -0.00002 0.00000 -0.00007 -0.00005 -0.00001 -0.00007 0.00004 -0.00002 -0.00026 -0.00034 -0.00031 -0.00039 -0.00005 -0.00005 -0.00002 -0.00002 0.00010 0.00012 0.00008 0.00009 -0.00007 -0.00004 0.00000 0.00002 0.00013 0.00007 0.00006 0.00001 -0.00062 -0.00080 -0.00055 -0.00073 0.00002 -0.00001 0.00002 0.00000 -0.00013 -0.00008 -0.00015 -0.00009 0.00003 0.00011 0.00001 0.00009 0.00002 0.00003 0.00008 0.00009 0.00016 0.00008 -0.00002 -0.00010 -0.00018 -0.00019 0.00000 -0.00001 0.00010 0.00023 0.00029 0.00042 0.00163 0.00169 0.00152 0.00157 2.68134 2.68937 2.37276 2.64156 2.49467 2.62714 1.92215 1.92033 2.63692 1.92327 1.92466 2.64446 1.92209 1.92138 2.50782 1.97141 2.68709 2.69255 2.79172 2.67938 2.67543 2.69638 2.68801 2.78038 2.64993 2.06777 2.66510 2.05927 2.06873 2.07375 2.65189 2.07021 2.64835 2.06567 2.71350 2.70302 2.07260 2.06790 2.58544 2.08143 2.79511 2.06866 2.18594 2.18505 2.02923 2.13029 2.08568 2.11015 2.06755 2.05652 2.09708 2.12913 2.05695 1.97256 2.07354 2.05873 2.15083 1.97466 2.20544 2.10308 2.05140 2.15197 2.07981 2.09776 2.07045 2.11498 2.06553 2.10239 2.11527 2.10996 2.09774 2.07549 2.13864 2.07783 2.06671 2.10896 2.06593 2.10826 2.10409 2.07848 2.10061 2.15900 2.06441 2.05748 2.15715 1.92989 2.19613 2.10715 2.08870 2.08564 2.11464 2.11212 2.05643 2.20947 1.98887 2.08484 2.21671 2.11889 1.94758 2.06161 2.20829 2.01227 2.19177 2.06548 2.02593 -3.13028 0.01403 0.00062 3.14034 0.78692 -2.42904 -3.06948 0.12299 0.00826 3.10463 2.85547 -0.33134 2.76852 -0.32344 -0.03491 -3.12687 0.00044 -3.14132 -3.13401 0.00742 0.00023 -3.14120 -0.02095 3.11226 3.13423 -0.01575 0.01457 -3.12663 -3.14137 0.00061 3.12733 -0.01619 -0.00003 3.13963 -3.13964 0.00099 -0.00059 3.14004 3.13893 -0.00273 0.00024 -3.14142 0.00033 -3.13997 3.14106 0.00077 -0.00069 3.14128 -3.14146 0.00051 0.01026 -3.13274 -3.13221 0.00798 0.00029 3.14060 -3.14031 0.00000 0.00041 -3.14156 -3.14112 0.00011 0.00123 3.07988 -3.13178 -0.05313 0.01165 -3.13074 -3.13034 0.01045 3.09188 0.01313 0.02439 -3.05437 -3.10245 0.03992 -0.03085 3.11152 -3.14031 0.00278 0.00276 -3.13733 0.00969 -3.13206 -3.13329 0.00816 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000016 0.005428 0.001338 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.831663e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 15 15 16 16 17 17 19 20 21 21 22 22 9 18 18 17 23 23 35 36 23 37 38 24 39 40 24 41 15 16 18 11 12 13 14 21 13 25 14 26 27 28 19 29 20 30 19 20 31 32 22 33 24 34 1.4189 1.4234 1.2555 1.3979 1.3201 1.3903 1.0172 1.0162 1.3954 1.0177 1.0185 1.3994 1.0171 1.0167 1.3271 1.0432 1.422 1.4248 1.4773 1.4179 1.4158 1.4269 1.4224 1.4713 1.4023 1.0942 1.4103 1.0897 1.0947 1.0974 1.4033 1.0955 1.4015 1.0931 1.4359 1.4303 1.0968 1.0943 1.3682 1.1014 1.4791 1.0947 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 9 17 23 23 35 23 23 37 24 24 39 24 15 15 16 1 1 11 13 13 14 9 9 13 9 9 14 10 10 11 10 10 12 8 8 19 8 8 20 3 3 19 1 1 2 15 15 17 16 16 17 10 10 22 21 21 24 3 3 4 6 6 7 1 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 18 23 35 36 36 37 38 38 39 40 40 41 16 18 18 11 12 12 14 21 21 13 25 25 14 26 26 11 27 27 12 28 28 19 29 29 20 30 30 19 20 20 2 8 8 17 31 31 17 32 32 22 33 33 24 34 34 4 5 5 7 22 22 125.2392 125.1761 116.2639 122.0412 119.492 120.8927 118.4654 117.8349 120.1546 121.9878 117.8568 113.0225 118.8062 117.9545 123.2344 113.1311 126.3731 120.4957 117.5367 123.2934 119.1698 120.1953 118.6236 121.1811 118.346 120.465 121.1889 120.8906 120.1873 118.9221 122.5356 119.0521 118.4122 120.833 118.371 120.7942 120.5562 119.0878 120.356 123.6961 118.2855 117.8864 123.594 110.566 125.8398 120.7309 119.6759 119.4956 121.1585 121.0135 117.828 126.5883 113.9574 119.4543 127.0087 121.3997 111.5916 118.1203 126.53 115.2903 125.5789 118.3428 116.0784 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 18 18 9 9 23 23 17 17 35 35 36 36 37 37 38 38 39 39 40 40 41 41 16 16 18 18 15 15 18 18 15 15 16 16 1 1 12 12 1 1 11 11 14 14 21 21 13 13 21 21 13 13 14 14 9 9 25 25 9 9 26 26 8 8 29 29 8 8 30 30 3 3 20 20 3 3 19 19 10 10 33 33 21 21 34 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 9 9 18 18 17 17 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 15 15 15 15 16 16 16 16 18 18 18 18 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 21 21 21 21 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 11 12 2 8 19 20 4 5 3 5 3 5 3 4 3 4 7 22 7 22 6 22 19 29 19 29 20 30 20 30 1 2 1 2 13 25 13 25 14 26 14 26 11 27 11 27 12 28 12 28 22 33 22 33 10 27 10 27 10 28 10 28 17 31 17 31 17 32 17 32 15 31 15 31 16 32 16 32 24 34 24 34 6 7 6 -179.4329 0.7245 0.1075 180.0044 45.1061 -139.1654 -175.915 7.0309 0.4893 177.8715 163.5207 -19.0971 158.5837 -18.5428 -2.0362 -179.1628 -0.0056 -180.0185 -179.6875 0.2996 0.0033 -179.984 -1.1995 178.3191 179.5817 -0.8998 0.8352 -179.1386 -179.9897 0.0364 179.1976 -0.9083 0.016 179.9101 -179.8853 0.0593 -0.0323 179.9122 179.8416 -0.1633 0.0095 -179.9954 0.0226 -179.9044 179.9697 0.0427 -0.0464 179.9779 -179.9958 0.0285 0.6232 -179.4474 -179.4305 0.4989 0.0156 179.9435 -179.9275 0.0004 0.0307 -179.9935 -179.9644 0.0114 0.0684 176.4575 -179.4384 -3.0493 0.6662 -179.3799 -179.3603 0.5936 177.1429 0.7473 1.3986 -174.9971 -177.7468 2.2979 -1.7672 178.2775 -179.9326 0.1464 0.1415 -179.7796 0.4615 -179.5502 -179.6109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2141999999998 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10.306075 9.635324 2.507710 5.016257 0.000000 4.816910 5.859438 2.617250 4.660080 4.587930 13.174175 12.863848 3.452595 6.147496 8.811597 6.433980 7.343302 7.809862 8.567713 3.916797 2.177596 2.169026 4.726501 3.439390 1.094287 10.241514 10.869610 3.782549 12.340517 5.736691 7.446058 8.228808 9.494735 5.011964 2.517731 4.345702 0.000000 6.258809 6.857879 12.660141 14.929321 13.581937 2.673011 4.103196 8.494578 4.845660 2.166564 4.627588 4.032351 3.483711 2.622458 9.546796 9.005455 11.296395 7.091844 10.877160 10.401833 1.101438 2.137065 13.623561 2.808904 5.610775 4.706371 3.873214 2.345660 9.400554 8.416143 11.702842 10.933573 0.000000 6.491603 8.017089 12.586817 14.851884 13.832363 3.397656 2.471496 8.870922 5.223676 2.826307 4.177320 5.257731 2.814707 4.226447 10.178789 8.886875 11.347626 7.745837 11.321917 10.171413 2.151944 1.094695 13.660376 2.139595 4.666648 6.285250 2.171936 4.728328 10.367379 8.007959 12.308402 10.400387 3.120276 0.000000 8.837071 8.978514 2.475471 1.017165 3.265007 17.484043 17.338719 6.731637 10.251229 13.056003 10.797350 11.221295 12.196105 12.572309 6.155446 6.106885 3.871497 8.207504 4.799492 4.736922 14.518926 15.266974 2.054013 16.745208 10.206186 11.016744 12.703589 13.358849 6.955424 6.869948 4.670439 4.528769 15.093698 14.868696 0.000000 9.518280 9.312778 3.245278 1.016206 2.580308 18.204270 18.217113 7.266920 10.931416 13.767755 11.619139 11.773006 13.018112 13.157609 6.440864 6.898551 4.494674 8.707996 5.049254 5.624033 15.236975 16.071809 2.112950 17.548205 11.127859 11.444227 13.608864 13.863165 7.063573 7.779591 4.623761 5.644111 15.732015 15.749908 1.756427 0.000000 8.416839 7.974214 3.305033 2.563320 1.017750 16.916140 17.086377 6.201295 9.765973 12.546555 10.566333 10.475730 11.923378 11.846754 5.303871 6.103004 3.947949 7.506982 4.110780 5.105714 13.991247 14.894186 2.107422 16.346335 10.207230 10.075825 12.592737 12.479343 5.790596 7.033984 3.697314 5.424592 14.410486 14.659991 3.564804 2.436414 0.000000 6.759730 6.230883 2.671984 3.279757 1.018478 15.240675 15.491622 4.529989 8.093010 10.874113 8.966459 8.754433 10.312196 10.132201 3.606897 4.616299 2.687081 5.789844 2.542759 3.847759 12.318278 13.260916 2.083062 14.708930 8.689892 8.335355 11.034908 10.749333 4.101250 5.601577 2.300133 4.440163 12.709035 13.074599 4.110597 3.590155 1.743876 0.000000 9.716688 10.496600 16.105621 18.385934 17.106714 1.017124 2.689897 12.031799 8.301531 5.457962 7.746154 7.649344 6.380482 6.247049 13.145627 12.398954 14.771882 10.671646 14.450379 13.770933 3.987340 3.403447 17.107695 2.103063 8.530829 8.346717 6.198696 5.930846 13.036554 11.684221 15.308727 14.179913 3.641689 4.230903 18.498995 19.220643 17.921824 16.246477 0.000000 8.262765 8.854160 14.668112 16.940980 15.594758 1.016744 3.333913 10.516662 6.845229 4.068470 6.489139 6.052291 5.211447 4.642007 11.567937 10.996280 13.310043 9.115745 12.900944 12.387518 2.667577 2.676547 15.639363 2.121214 7.390574 6.677119 5.295395 4.223553 11.399663 10.363906 13.721401 12.879725 2.024093 3.740238 17.092957 17.749184 16.413652 14.716564 1.742055 0.000000 9.904235 11.170929 16.088595 18.355884 17.281478 2.555488 1.043225 12.288104 8.564812 5.836940 7.649949 8.297086 6.257236 7.011722 13.546823 12.380721 14.835168 11.075569 14.745078 13.677086 4.516139 3.305707 17.152555 1.983014 8.175020 9.194923 5.677838 7.062215 13.630641 11.515697 15.699929 13.905770 4.759704 3.509095 18.377181 19.247181 18.094515 16.492203 2.400813 3.565853 0.000000 1.1426912 0.0544680 0.0524360 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= 243 243 243 243 243 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15931 NPrTT= 82365 LenC2= 11195 LenP2D= 34986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.00D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 242 242 242 242 242 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1080.31225141800 -1080.46353424182 -0.151282823821 -1080.54695034691 -0.083416105091 -1079.90534569411 0.641604652796 -1080.74153612930 -0.836190435185 -1080.78920758745 -0.047671458152 -1080.79469358787 -0.005486000417 -1080.79521153120 -0.000517943332 -1080.79527742288 -0.000065891681 -1080.79528627470 -0.000008851814 -1080.79531991031 -0.000033635618 -1080.79532637057 -0.000006460253 -1080.79531947854 0.000006892030 -1080.79532781063 -0.000008332091 -1080.79532809876 -0.000000288131 -1080.79532810041 -0.000000001649 -1080.79532810054 -0.000000000135 -1080.79532810060 -0.000000000061 -1080.79532810 18 1.077042745591e+03 -6.049410746419e+03 2.127488260372e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247148 IEndB= 247148 NGot= 402653184 MDV= 402498027 LenX= 402498027 LenY= 402422510 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.61304919e+00 -2.33924518e-02 3.70519752e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.030452249 -0.001143239 0.010121377 -0.028386327 0.003784921 -0.033426654 0.011458380 0.002132317 0.000838415 0.021693174 -0.002569983 0.003952578 -0.010789561 0.016391086 -0.007112056 0.003486481 -0.027169740 0.004554480 0.004000865 0.022980954 -0.003091194 -0.046711947 0.000446608 0.002545799 -0.039909006 -0.000902060 0.001701938 -0.021315685 0.002839159 -0.001768904 -0.000242162 0.010486637 0.002678938 0.002411070 -0.012117818 -0.001606838 0.015286172 0.012991254 0.004775544 0.007159162 -0.010614501 0.001727077 0.017331551 -0.006591912 -0.019068793 0.016109176 0.005111265 0.024810152 0.020892826 -0.000621820 0.003620803 0.047155652 -0.002420475 0.009978300 -0.006855366 -0.006678590 -0.019698695 -0.010805370 0.006946017 0.016670151 0.001210666 -0.004062587 -0.000336876 -0.027118618 -0.008604147 -0.000956912 0.003730305 -0.008741222 0.003603014 0.020896675 0.012388160 0.000913499 0.004980390 0.003923701 0.001088895 0.005191148 -0.003683539 -0.000683150 -0.006214417 0.002542535 0.000428951 -0.004540504 -0.003809374 -0.001292957 -0.005736002 -0.000009497 -0.003856023 -0.006615153 -0.000513420 0.001438280 0.005614922 -0.001768932 -0.001579382 0.005065808 0.000651532 0.003457408 -0.004944451 -0.008496454 -0.000970328 -0.001833963 0.005659265 -0.001477008 -0.004282625 -0.003290540 0.000530575 0.000849056 0.000566935 -0.000094354 0.000314381 0.001627700 -0.000561834 -0.002868992 -0.003753945 0.000818272 -0.001772061 0.002227826 -0.000604296 0.002194719 -0.003497578 0.000764953 -0.016542620 0.007363498 -0.002833146 0.047155652 0.012162117 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1080.82963707883 -1080.83030239904 -0.000665320211 -1080.83030352366 -0.000001124618 -1080.83030359211 -0.000000068453 -1080.83030678895 -0.000003196836 -1080.83038068009 -0.000073891137 -1080.83038552792 -0.000004847836 -1080.83038508411 0.000000443810 -1080.83038557865 -0.000000494535 -1080.83038558762 -0.000000008976 -1080.83038558800 -0.000000000383 -1080.83038558806 -0.000000000060 -1080.83038558817 -0.000000000105 -1080.83038559 13 1.075584766070e+03 -5.963666636398e+03 2.085502480040e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247148 IEndB= 247148 NGot= 402653184 MDV= 402498027 LenX= 402498027 LenY= 402422510 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810935 -18.754406 -14.033198 -14.028393 -14.010321 -13.981890 -13.959884 -10.029247 -10.027188 -9.973098 -9.971459 -9.950056 -9.918425 -9.916562 -9.914838 -9.911668 -9.909778 -9.909341 -9.909246 -9.908952 -9.907057 -9.904284 -9.904220 -9.901235 -1.005959 -0.934748 -0.917765 -0.859345 -0.824860 -0.817874 -0.785020 -0.770387 -0.767261 -0.725007 -0.693571 -0.681798 -0.679115 -0.666409 -0.618813 -0.592818 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22.525122 22.573402 22.575146 22.587443 22.596745 22.660506 22.671190 22.721240 22.734269 22.755106 22.779073 22.788075 31.410738 31.447763 31.467528 31.554711 31.562828 41.526466 41.561372 29.114943 29.116792 22.046825 22.046555 22.046877 22.045599 22.047969 15.961421 15.956756 15.958564 15.957213 15.956975 15.954867 15.953464 15.954334 15.954479 15.954532 15.953796 15.954744 15.954315 15.954387 15.953999 15.954084 15.954327 2.507554 2.789218 1.872159 1.862972 1.889556 2.016702 1.543817 1.613588 2.026841 1.635540 1.719817 1.613454 1.617789 1.750605 1.761354 1.701181 1.712771 1.502447 1.448479 1.593490 1.555773 1.473923 1.474424 1.354831 1.312367 1.346992 1.396235 1.635275 1.644902 1.381135 1.693141 1.432174 1.503327 1.595092 1.392550 1.699091 1.239990 1.265231 1.311201 1.538373 1.580258 1.089692 1.599420 1.197636 1.185463 1.431903 1.842969 1.409855 1.588802 1.799817 1.497175 1.516856 1.708709 1.148624 1.148478 2.435773 1.861204 1.621331 1.804193 1.587498 1.603548 1.702516 1.700895 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2.595705 2.405074 2.581128 2.414173 2.725831 2.425365 2.697336 2.477663 2.524901 2.812262 2.816888 2.874219 2.962429 2.812301 2.961163 2.975344 3.013836 2.916014 2.875211 2.762788 3.055434 2.820602 2.882906 2.920099 2.769158 2.833099 3.018652 3.050774 2.518465 2.932631 2.978375 2.960525 2.910483 2.844746 2.725410 2.764572 2.741784 3.251862 2.865666 2.983296 3.309225 2.795095 2.871184 3.007647 3.671300 3.096750 3.264793 3.165118 3.452475 3.497248 5.069231 5.354337 57.411116 57.409222 57.397452 57.407309 57.409010 57.407865 57.406780 57.407522 57.400886 57.396441 57.391894 57.392059 57.399181 57.398913 57.397034 57.380988 57.381020 80.073062 80.073580 80.073579 80.067733 80.070091 105.848378 105.840112 1.075584766070D+03 PT18065.200S Sat Jul 8 16:44:10 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.285836 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13231 0.85937 0.94289 0.89844 0.99766 1.22254 1.22307 0.19543 0.42127 0.42176 1.13251 0.85917 0.97335 0.86045 1.29869 1.04173 1.04101 0.42946 0.30933 0.30591 1.15947 0.83067 0.85709 0.71227 0.91177 0.99773 1.09647 -0.07693 0.33491 0.31173 1.15907 0.83138 0.82045 0.72686 0.94978 1.21548 0.98902 0.16035 0.54987 0.22835 1.15906 0.83140 0.82005 0.72275 1.02017 1.18468 0.94920 0.26776 0.50704 0.17855 1.15908 0.83138 0.81727 0.72493 0.97182 1.08154 1.09470 0.21282 0.36947 0.38898 1.15988 0.83031 0.89182 0.80491 0.94599 0.97738 0.97226 0.07313 0.35432 0.35754 1.17429 0.81394 0.74854 0.47176 0.88316 0.87278 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1.17440 0.81395 0.75416 0.52858 0.91260 0.84900 0.84404 0.03007 0.18390 0.19066 1.17439 0.81401 0.75497 0.53458 0.89207 0.86187 0.85555 0.03680 0.16585 0.17062 1.17446 0.81454 0.78096 0.20317 0.87546 0.79990 0.84001 0.02093 0.16068 0.12340 1.17454 0.81408 0.78625 0.25086 0.91449 0.80104 0.79656 0.07424 0.11920 0.12737 0.51208 0.23608 0.50586 0.18827 0.51645 0.24930 0.51572 0.26032 0.51119 0.22495 0.51296 0.22398 0.51476 0.22530 0.51298 0.23641 0.51957 0.29322 0.51157 0.24486 0.48642 0.17264 0.49409 0.19726 0.49319 0.19370 0.48705 0.15670 0.49435 0.19230 0.49539 0.19763 0.50715 0.28867 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.314728 -0.251608 -0.135181 -0.630615 -0.640662 -0.651983 -0.367539 0.217658 0.380741 0.512211 -0.423970 -0.333866 -0.361034 -0.402264 -0.341643 -0.316526 0.247221 0.141863 -0.400006 -0.361528 -0.281351 -0.260691 0.206494 0.141383 0.251838 0.305866 0.234246 0.223965 0.263861 0.263066 0.259937 0.250610 0.187206 0.243573 0.340940 0.308651 0.313110 0.356251 0.313347 0.306978 0.204178 0.00000 2.60455481e+00 -3.96822656e-02 -1.32535836e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.6201 -0.1009 -3.3687 7.4286 -41.5330 -144.8052 -140.0878 32.9531 7.2278 1.2428 67.2757 -35.9965 -31.2791 32.9531 7.2278 1.2428 545.8034 -24.4624 -23.2726 28.7257 -85.2648 -267.2161 68.8882 1.6477 -11.4174 -14.8187 -11546.4707 -779.0524 -728.9902 2172.3166 994.0276 -166.7778 -240.1696 191.3190 -240.2473 -4338.7972 -4026.3204 -234.1301 -171.9893 97.1188 67.6615 0 -1080.8303856 7.714E-9 3.032E-5 50.0178001,-26.7625342,-23.2552659,24.4998288,5.3737286,0.9240066 C01 [X(C17H17N5O2)] 2.6045548 -0.0396823 -1.3253584 @ 0.000070292 -0.000096015 -0.000059826 -0.000007079 -0.000066225 -0.000057322 -0.000028319 0.000001312 -0.000089861 -0.000002549 -0.000033419 -0.000015788 0.000017229 -0.000017551 -0.000001985 0.000006014 0.000037373 -0.000015661 0.000000122 0.000001241 0.000005416 0.000030629 -0.000017569 -0.000029216 0.000000462 0.000035788 0.000014784 0.000019389 0.000003118 0.000017014 0.000031953 -0.000002901 -0.000006066 -0.000014232 -0.000018059 -0.000003186 -0.000030781 0.000001892 -0.000013996 0.000014537 -0.000002768 -0.000006107 -0.000011888 0.000005014 0.000001484 0.000002748 0.000000462 0.000003689 0.000049151 -0.000020178 0.000030565 -0.000093666 0.000149842 0.000138162 0.000007739 0.000009139 0.000012085 -0.000017509 0.000007213 0.000002097 -0.000013522 0.000004392 0.000004349 -0.000005297 0.000006541 -0.000008698 -0.000011878 0.000035474 0.000086903 0.000001108 -0.000014189 0.000002036 -0.000004980 0.000001243 -0.000001371 0.000001453 0.000001661 0.000002637 0.000007849 0.000000488 0.000000981 -0.000000947 -0.000000240 0.000005427 -0.000002115 -0.000002602 0.000006742 -0.000001287 0.000006350 -0.000002451 -0.000008629 -0.000003626 -0.000001534 0.000003345 -0.000002302 -0.000000375 0.000004236 0.000006287 -0.000011298 -0.000003968 -0.000000971 -0.000003338 -0.000003727 0.000004065 -0.000003225 -0.000002631 0.000009381 -0.000000248 -0.000003794 0.000001484 -0.000013389 -0.000001362 0.000004275 -0.000006392 0.000000084 0.000006362 -0.000011127 -0.000001348 -0.000036503 0.000028498 0.000003169 -0.000005277 -0.000000408 306.2141999999998 AuxInfo=1/0/N:13,14,21,15,16,19,20,11,12,22,10,8,17,9,24,18,23,7,6,4,5,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,22.2,23.1/rA:41OO1N2NNNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;;s9;s9;s10s11;s10s12;s8;s8;s3;s1s2s8;s15s17;s16s17;s10;s21;s3s4s5;s6s7s22;s11;s12;s13;s14;s15;s16;s19;s20;s21;s22;s4;s4;s5;s5;s6;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000133422 EM64L-G09RevD.01 8-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H17N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2141999999998 0 1 AuxInfo=1/0/N:13,14,21,15,16,19,20,11,12,22,10,8,17,9,24,18,23,7,6,4,5,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,22.2,23.1/rA:41OO1N2NNNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;;s9;s9;s10s11;s10s12;s8;s8;s3;s1s2s8;s15s17;s16s17;s10;s21;s3s4s5;s6s7s22;s11;s12;s13;s14;s15;s16;s19;s20;s21;s22;s4;s4;s5;s5;s6;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16299.inp" -scrdir="/scratch/" chk=000133422-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 000133422 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000050 0.093428 0.026941 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.204315e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1721.7490076981 274 644 274 85 85 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2141999999998 AuxInfo=1/0/N:13,14,21,15,16,19,20,11,12,22,10,8,17,9,24,18,23,7,6,4,5,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,22.2,23.1/rA:41OO1N2NNNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;;s9;s9;s10s11;s10s12;s8;s8;s3;s1s2s8;s15s17;s16s17;s10;s21;s3s4s5;s6s7s22;s11;s12;s13;s14;s15;s16;s19;s20;s21;s22;s4;s4;s5;s5;s6;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.362205 0.000000 6.405937 6.533492 0.000000 8.685450 8.642899 2.325015 0.000000 7.523327 7.111147 2.425469 2.353179 0.000000 8.699623 9.509454 15.088900 17.369340 16.096596 0.000000 8.905193 10.249808 15.056951 17.322171 16.270009 2.424971 0.000000 2.384496 2.435318 4.262002 6.488821 5.264336 11.016880 11.289616 0.000000 1.418926 2.938966 7.824447 10.102797 8.892175 7.284679 7.584407 3.753064 0.000000 4.259628 5.337398 10.650397 12.931316 11.700526 4.440840 4.914878 6.594743 2.847942 0.000000 2.367372 4.327025 8.456376 10.736458 9.704109 6.740669 6.629224 4.715858 1.417892 2.461049 0.000000 2.529905 2.884983 8.760334 11.002960 9.619411 6.651050 7.394283 4.522640 1.415766 2.483993 2.460125 0.000000 3.676947 5.335500 9.858532 12.137747 11.073235 5.384287 5.243312 6.057236 2.444733 1.426873 1.402258 2.841630 0.000000 3.774742 4.256554 10.119845 12.374812 11.002287 5.254401 6.158289 5.907501 2.426835 1.422422 2.805001 1.410344 2.436371 0.000000 3.700179 2.888904 3.766546 5.783617 4.366887 12.138281 12.565401 1.421959 4.982343 7.772187 6.064544 5.515815 7.366849 6.926051 0.000000 2.761808 3.720506 3.720843 6.011618 5.173478 11.383202 11.353164 1.424815 4.161051 6.952270 4.738271 5.246321 6.139904 6.534744 2.450417 0.000000 5.056669 5.152262 1.397932 3.651939 2.959413 13.754757 13.810877 2.865926 6.474810 9.313946 7.185950 7.373143 8.583863 8.740697 2.467919 2.466647 0.000000 1.423394 1.255522 5.738778 7.952907 6.606556 9.661802 10.103386 1.477300 2.523904 5.287744 3.729301 3.079935 4.950758 4.481754 2.484721 2.553377 4.342196 0.000000 4.841155 4.291657 2.498683 4.398773 3.123887 13.438274 13.745800 2.456980 6.202220 9.034040 7.155762 6.857737 8.510058 8.264283 1.403314 2.828207 1.435935 3.785438 0.000000 4.163265 4.888539 2.427983 4.696152 4.182347 12.756628 12.642700 2.454490 5.559663 8.335081 6.067482 6.639681 7.468367 7.935899 2.822794 1.401466 1.430342 3.827584 2.455416 0.000000 5.730937 6.695094 12.119035 14.399893 13.155738 2.970307 3.680793 8.060929 4.318384 1.471310 3.827400 3.810250 2.550591 2.495621 9.217876 8.416003 10.784912 6.733962 10.494596 9.793852 0.000000 6.638833 7.874324 12.922096 15.201530 14.063951 2.472142 2.382174 9.016438 5.274991 2.536996 4.471248 5.012717 3.071533 3.789355 10.252322 9.201459 11.631735 7.775896 11.471673 10.538729 1.368161 0.000000 7.407491 7.291399 1.320144 1.390262 1.395388 16.091330 16.125247 5.174205 8.819819 11.655094 9.518943 9.677568 10.916361 11.056083 4.447351 4.807402 2.413155 6.623355 3.082937 3.584942 13.124162 13.965350 0.000000 8.102554 9.234616 14.400789 16.680000 15.523461 1.399401 1.327078 10.474310 6.724715 3.925916 5.950239 6.352033 4.549929 5.041185 11.689172 10.680084 13.107778 9.206879 12.926659 12.017704 2.548715 1.479128 15.440964 0.000000 2.523099 4.795461 7.956709 10.210230 9.351699 7.545387 7.134907 4.615965 2.166617 3.459119 1.094222 3.439868 2.180019 3.898962 6.028283 4.310831 6.773466 3.943940 6.957914 5.530704 4.726398 5.163957 9.059019 6.621966 0.000000 2.817084 2.206358 8.551312 10.733252 9.231329 7.375968 8.331430 4.298966 2.180890 3.471120 3.448810 1.089713 3.931338 2.183648 5.052639 5.279041 7.154522 2.826330 6.444420 6.621042 4.679009 5.953933 9.385606 7.224668 4.337751 0.000000 4.523652 6.360211 10.440971 12.700457 11.753671 5.258282 4.637026 6.860751 3.429808 2.192091 2.156281 3.936207 1.094726 3.437469 8.219562 6.760425 9.226619 5.872413 9.287026 8.019167 2.799371 2.795718 11.528836 4.197182 2.498313 5.025887 0.000000 4.677903 4.702386 10.894431 13.119204 11.650574 4.997937 6.318949 6.638863 3.416705 2.177967 3.902372 2.160126 3.433179 1.097384 7.520248 7.406399 9.501921 5.170913 8.898284 8.799528 2.692173 4.060272 11.780681 5.084373 4.996273 2.497032 4.350820 0.000000 4.049588 2.546374 4.669920 6.511559 4.921096 12.045182 12.682061 2.168536 5.149698 7.798325 6.385752 5.399965 7.591706 6.790966 1.095510 3.435956 3.465677 2.657069 2.177966 3.917973 9.196613 10.325109 5.191547 11.719845 6.527067 4.742898 8.528688 7.239299 0.000000 2.397647 4.034247 4.596294 6.856620 6.138973 10.674907 10.479434 2.176990 3.653177 6.295670 3.944070 4.915311 5.336170 6.079825 3.438329 1.093100 3.457481 2.780062 3.921256 2.169647 7.731593 8.406780 5.720799 9.883808 3.361098 5.172479 5.851314 7.041477 4.332545 0.000000 5.816927 4.945991 2.759415 4.152283 2.779200 14.302509 14.712025 3.446415 7.136369 9.937455 8.161565 7.670667 9.493701 9.080706 2.167082 3.923416 2.194463 4.651120 1.096781 3.451078 11.384226 12.410423 2.941293 13.851764 8.015230 7.146790 10.306074 9.635323 2.507710 5.016257 0.000000 4.816910 5.859438 2.617251 4.660080 4.587930 13.174175 12.863848 3.452596 6.147496 8.811597 6.433980 7.343301 7.809862 8.567713 3.916796 2.177596 2.169026 4.726501 3.439390 1.094287 10.241514 10.869610 3.782549 12.340517 5.736691 7.446058 8.228808 9.494734 5.011963 2.517731 4.345702 0.000000 6.258810 6.857879 12.660142 14.929322 13.581937 2.673011 4.103197 8.494578 4.845660 2.166564 4.627589 4.032352 3.483711 2.622458 9.546796 9.005455 11.296395 7.091844 10.877160 10.401833 1.101439 2.137065 13.623562 2.808905 5.610776 4.706371 3.873214 2.345660 9.400555 8.416143 11.702842 10.933573 0.000000 6.491603 8.017089 12.586817 14.851884 13.832363 3.397656 2.471496 8.870922 5.223675 2.826307 4.177320 5.257731 2.814707 4.226447 10.178789 8.886874 11.347625 7.745837 11.321916 10.171412 2.151943 1.094696 13.660376 2.139595 4.666648 6.285251 2.171936 4.728328 10.367379 8.007959 12.308401 10.400387 3.120276 0.000000 8.837071 8.978514 2.475471 1.017164 3.265007 17.484044 17.338720 6.731638 10.251230 13.056003 10.797350 11.221295 12.196106 12.572309 6.155446 6.106886 3.871498 8.207505 4.799493 4.736923 14.518926 15.266974 2.054013 16.745209 10.206186 11.016744 12.703589 13.358850 6.955424 6.869949 4.670440 4.528769 15.093699 14.868696 0.000000 9.518281 9.312778 3.245277 1.016207 2.580308 18.204270 18.217114 7.266921 10.931416 13.767755 11.619140 11.773006 13.018113 13.157609 6.440865 6.898551 4.494675 8.707997 5.049255 5.624034 15.236975 16.071810 2.112950 17.548205 11.127859 11.444227 13.608864 13.863165 7.063572 7.779592 4.623761 5.644111 15.732016 15.749908 1.756427 0.000000 8.416839 7.974215 3.305033 2.563321 1.017751 16.916141 17.086378 6.201296 9.765973 12.546555 10.566333 10.475730 11.923378 11.846755 5.303872 6.103005 3.947949 7.506983 4.110781 5.105715 13.991247 14.894187 2.107423 16.346336 10.207231 10.075825 12.592737 12.479343 5.790596 7.033985 3.697315 5.424593 14.410486 14.659992 3.564804 2.436414 0.000000 6.759730 6.230883 2.671984 3.279757 1.018478 15.240675 15.491623 4.529989 8.093011 10.874113 8.966460 8.754434 10.312197 10.132201 3.606898 4.616300 2.687081 5.789845 2.542760 3.847760 12.318278 13.260917 2.083062 14.708930 8.689892 8.335355 11.034908 10.749333 4.101250 5.601578 2.300134 4.440163 12.709035 13.074599 4.110597 3.590155 1.743876 0.000000 9.716688 10.496600 16.105621 18.385934 17.106714 1.017124 2.689898 12.031799 8.301531 5.457962 7.746154 7.649344 6.380482 6.247049 13.145627 12.398954 14.771882 10.671646 14.450379 13.770933 3.987341 3.403447 17.107695 2.103064 8.530829 8.346717 6.198696 5.930847 13.036555 11.684221 15.308727 14.179913 3.641689 4.230904 18.498996 19.220644 17.921824 16.246477 0.000000 8.262765 8.854160 14.668113 16.940981 15.594758 1.016744 3.333914 10.516662 6.845229 4.068470 6.489139 6.052292 5.211448 4.642008 11.567937 10.996280 13.310043 9.115745 12.900944 12.387518 2.667578 2.676547 15.639363 2.121214 7.390575 6.677120 5.295396 4.223553 11.399663 10.363906 13.721400 12.879725 2.024093 3.740238 17.092957 17.749185 16.413652 14.716565 1.742055 0.000000 9.904236 11.170929 16.088596 18.355884 17.281478 2.555489 1.043225 12.288104 8.564812 5.836941 7.649950 8.297086 6.257236 7.011723 13.546823 12.380721 14.835168 11.075569 14.745078 13.677086 4.516140 3.305708 17.152555 1.983014 8.175020 9.194924 5.677838 7.062215 13.630641 11.515697 15.699929 13.905770 4.759704 3.509095 18.377182 19.247181 18.094516 16.492204 2.400814 3.565854 0.000000 C17H17N5O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2141999999998 AuxInfo=1/0/N:13,14,21,15,16,19,20,11,12,22,10,8,17,9,24,18,23,7,6,4,5,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,22.2,23.1/rA:41OO1N2NNNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;;s9;s9;s10s11;s10s12;s8;s8;s3;s1s2s8;s15s17;s16s17;s10;s21;s3s4s5;s6s7s22;s11;s12;s13;s14;s15;s16;s19;s20;s21;s22;s4;s4;s5;s5;s6;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1426913 0.0544680 0.0524360 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= 15931 NPrTT= 82365 LenC2= 11195 LenP2D= 34986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.00D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 242 242 242 242 242 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1080.37729597433 -1080.51573989243 -0.138443918097 -1080.57020670027 -0.054466807836 -1080.01822907239 0.551977627880 -1080.78665898196 -0.768429909573 -1080.81857538186 -0.031916399903 -1080.82943875444 -0.010863372580 -1080.83024498412 -0.000806229682 -1080.83032860269 -0.000083618565 -1080.83034096321 -0.000012360516 -1080.83033840653 0.000002556680 -1080.83034179558 -0.000003389053 -1080.83033678575 0.000005009825 -1080.83034357830 -0.000006792547 -1080.83034377567 -0.000000197365 -1080.83034377812 -0.000000002454 -1080.83034377837 -0.000000000252 -1080.83034377842 -0.000000000046 -1080.83034377844 -0.000000000024 -1080.83034378 19 1.075584944470e+03 -5.963667070207e+03 2.085502774260e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247600 IEndB= 247600 NGot= 402653184 MDV= 402497575 LenX= 402497575 LenY= 402422058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652496 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 580000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 1.82D+03 3.46D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 3.68D+02 5.09D+00. 123 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 1.15D+00 1.21D-01. 123 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 5.85D-04 1.96D-03. 97 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 8.71D-08 2.05D-05. 16 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 6.33D-12 1.72D-07. 2 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 2.53D-15 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 607 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 310.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 606.479 9.896 222.420 1.406 4.494 101.793 967.399 38.951 540.693 -3.555 12.870 157.904 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3911.400S Sat Jul 8 17:01:08 2017 -18.81094 -18.75439 -14.03320 -14.02838 -14.01033 -13.98188 -13.95988 -10.02924 -10.02717 -9.97310 -9.97147 -9.95005 -9.91843 -9.91656 -9.91483 -9.91166 -9.90978 -9.90935 -9.90925 -9.90895 -9.90705 -9.90428 -9.90423 -9.90123 -1.00596 -0.93474 -0.91776 -0.85935 -0.82485 -0.81787 -0.78502 -0.77038 -0.76726 -0.72501 -0.69357 -0.68180 -0.67911 -0.66641 -0.61881 -0.59282 -0.56504 -0.56070 -0.55579 -0.53862 -0.52022 -0.51358 -0.50771 -0.50161 -0.48526 -0.47671 -0.45952 -0.45533 -0.44455 -0.43204 -0.42000 -0.40922 -0.40202 -0.39897 -0.39393 -0.38757 -0.37759 -0.37544 -0.37309 -0.36347 -0.35139 -0.34662 -0.34209 -0.33659 -0.32540 -0.32127 -0.31225 -0.30424 -0.29869 -0.29535 -0.26130 -0.24844 -0.24424 -0.23071 -0.22995 -0.22374 -0.21386 -0.20267 -0.19959 -0.18843 -0.18159 -0.08678 -0.07054 -0.04030 -0.03926 -0.01578 -0.00018 0.02722 0.03243 0.04688 0.05818 0.06493 0.07440 0.08590 0.08619 0.10024 0.10927 0.11257 0.11271 0.11569 0.12377 0.13134 0.13783 0.14890 0.15181 0.15631 0.15890 0.16993 0.17343 0.18042 0.18858 0.19179 0.19429 0.20555 0.21375 0.22053 0.23787 0.24858 0.25186 0.25702 0.25969 0.26811 0.27141 0.27248 0.27658 0.28026 0.28754 0.29632 0.29991 0.30328 0.31341 0.31529 0.32406 0.32552 0.33249 0.33849 0.34371 0.34693 0.34996 0.35168 0.35875 0.36126 0.36521 0.36974 0.37197 0.37739 0.38241 0.39066 0.39344 0.39829 0.40379 0.40461 0.41161 0.42024 0.42217 0.42671 0.42895 0.43146 0.43370 0.44261 0.44470 0.44897 0.45106 0.45737 0.46099 0.46560 0.47931 0.48521 0.48803 0.50129 0.50242 0.51099 0.52198 0.52948 0.53360 0.53707 0.54502 0.55320 0.58864 0.59524 0.59831 0.61081 0.61895 0.62399 0.62834 0.63591 0.64188 0.65709 0.66287 0.67309 0.69604 0.71624 0.72600 0.73107 0.74119 0.74756 0.76369 0.76535 0.79529 0.81873 0.82573 0.84130 0.84890 0.87491 0.88684 0.89844 0.91081 0.91286 0.92029 0.93652 0.94234 0.95388 0.95666 0.96082 0.97498 0.98124 0.99252 1.00228 1.02360 1.03378 1.03875 1.05723 1.06855 1.07069 1.08148 1.08589 1.12471 1.15598 1.19812 1.20518 1.22356 1.26880 1.27979 1.29279 1.30561 1.32901 1.34715 1.37289 1.39053 1.42073 1.45711 1.47898 1.48619 1.51834 1.69988 1.76418 22.26539 22.30333 22.39699 22.46210 22.48964 22.52512 22.57340 22.57514 22.58745 22.59674 22.66051 22.67120 22.72124 22.73427 22.75511 22.77908 22.78807 31.41074 31.44775 31.46754 31.55471 31.56284 41.52647 41.56139 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.314760 -0.251777 -0.135247 -0.630664 -0.640647 -0.652018 -0.367526 0.217748 0.380567 0.512065 -0.423962 -0.333788 -0.360915 -0.402287 -0.341631 -0.316581 0.247270 0.142206 -0.400065 -0.361558 -0.281349 -0.260653 0.206568 0.141376 0.251819 0.305812 0.234260 0.223962 0.263870 0.263078 0.259954 0.250645 0.187201 0.243548 0.340934 0.308637 0.313108 0.356246 0.313378 0.306994 0.204181 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N N N N C C C C C C C C C C C C C C C C C -0.314760 -0.251777 -0.135247 0.018907 0.028707 -0.031646 -0.163346 0.217748 0.380567 0.512065 -0.172143 -0.027975 -0.126655 -0.178324 -0.077760 -0.053503 0.247270 0.142206 -0.140111 -0.110913 -0.094148 -0.017105 0.206568 0.141376 0.00000 2.61829899e+00 9.85660775e-01 8.44656042e-01 6.06478981e+02 9.89565760e+00 2.22420310e+02 1.40567129e+00 4.49361429e+00 1.01793455e+02 -18.8338 -5.7763 -3.0824 -0.0013 0.0008 0.0011 1.3964 14.7408 17.9145 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.0301 14.4194 17.8117 33.8885 39.4735 64.9759 72.6449 79.9328 92.0523 110.2638 121.8289 142.7832 160.4042 198.5736 206.0037 228.7914 272.6806 302.2180 318.8345 336.1805 346.7484 376.7551 380.3214 403.5374 404.5806 413.2319 415.4492 430.4837 464.0369 488.4969 490.1610 506.1031 511.5791 525.3193 548.5483 551.0304 583.3503 624.2869 628.2765 632.2906 653.1929 672.1811 677.1540 735.1977 746.2466 753.3795 775.2275 816.6162 817.7260 831.6130 837.7657 843.5334 845.1732 862.3122 880.1076 914.6391 949.5796 957.5942 974.2105 980.7027 981.3185 987.7110 990.8909 1004.4746 1020.5533 1025.6200 1044.5110 1086.9514 1101.5314 1112.2926 1117.2483 1153.4210 1176.6714 1206.1363 1229.2422 1246.1037 1267.6600 1294.0791 1294.5886 1317.5486 1320.1646 1350.6437 1375.1897 1406.9689 1423.5525 1432.4803 1447.0507 1490.6485 1496.3954 1542.3740 1564.4877 1571.6756 1602.0710 1603.7285 1613.8268 1622.6403 1623.5205 1630.2567 1652.4370 1671.2995 3066.3421 3121.8950 3124.6170 3145.1004 3154.1765 3155.4232 3159.6730 3169.1895 3180.8887 3211.7900 3304.2433 3530.6150 3543.0747 3555.5259 3671.1626 3686.8263 3707.4524 3.8585 5.6861 3.7295 6.4875 5.9600 5.8171 4.6021 5.7151 5.7205 5.2907 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