Gaussian 09 GINC-KIMIK2065 CBGUSER 000186439 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 272.1714999999998 0 1 AuxInfo=1/0/N:19,21,20,18,17,16,15,12,13,11,9,8,7,14,10,6,5,3,4,1,2/E:(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:31O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;s1s2;s3s4;;s7;s7;s5s8;s9;s7;s12;s6s10s13;s8;s11s15;s9;s11;s13;s17;s18s20;s12;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17028.inp" -scrdir="/scratch/" chk=000186439.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 000186439 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 15 15 16 17 17 18 18 19 19 19 20 20 21 5 5 6 6 10 14 8 9 12 10 15 11 17 14 16 18 13 22 14 19 16 23 24 20 25 21 26 27 28 29 21 30 31 1.2136 1.2136 1.2137 1.2137 1.5049 1.4986 1.4221 1.4595 1.4136 1.4182 1.4488 1.4144 1.4202 1.3865 1.4483 1.4195 1.389 1.0951 1.4215 1.4886 1.3554 1.0919 1.0922 1.3818 1.0916 1.3816 1.0901 1.1039 1.1039 1.0995 1.4138 1.09 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 3 3 4 8 8 9 7 7 10 7 7 11 5 5 8 9 9 16 7 7 13 12 12 14 6 6 10 8 8 16 11 11 15 9 9 20 11 11 21 13 13 13 27 27 28 17 17 21 18 18 20 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 2 10 10 4 14 14 9 12 12 10 15 15 11 17 17 8 14 14 16 18 18 13 22 22 14 19 19 10 13 13 16 23 23 15 24 24 20 25 25 21 26 26 27 28 29 28 29 29 21 30 30 20 31 31 126.617 116.6867 116.6849 126.4721 116.753 116.7537 119.3268 119.3277 121.3455 118.2767 119.5333 122.19 119.3885 121.8819 118.7295 117.9009 120.6802 121.419 119.6344 119.8166 120.549 122.0548 118.7536 119.1916 118.3862 121.3033 120.3105 122.1928 117.2717 120.5356 120.894 118.8854 120.2206 121.223 117.806 120.971 120.7566 119.2895 119.9538 120.3421 119.1981 120.4599 111.8207 111.823 113.003 107.0627 106.3608 106.3581 120.2791 120.4476 119.2734 120.0762 120.5787 119.3451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 2 3 3 4 4 9 9 12 12 8 8 12 12 8 8 9 9 7 7 15 15 7 7 10 10 7 7 17 17 7 7 11 11 5 5 8 8 9 9 18 18 9 9 16 16 7 7 22 22 12 12 19 19 12 12 12 14 14 14 8 8 23 23 9 9 25 25 11 11 26 26 17 17 30 30 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 10 10 10 10 14 14 14 14 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 15 15 15 15 11 11 11 11 17 17 17 17 14 14 14 14 16 16 16 16 18 18 18 18 13 13 13 13 14 14 14 14 19 19 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21 8 14 8 14 10 13 10 13 10 15 10 15 11 17 11 17 13 22 13 22 5 14 5 14 16 23 16 23 16 18 16 18 20 25 20 25 6 13 6 13 15 24 15 24 21 26 21 26 14 19 14 19 6 10 6 10 27 28 29 27 28 29 11 24 11 24 21 30 21 30 20 31 20 31 18 31 18 31 -89.3391 90.6616 89.5165 -90.4827 90.8901 -89.1089 -90.6759 89.3251 179.9992 -0.002 -0.001 179.9978 0.0007 -179.9991 -179.9991 0.001 0.0035 -179.998 -179.9967 0.0019 179.9982 -0.0026 -0.0005 179.9987 0.0018 -179.9951 -179.9995 0.0036 0.0009 -179.9996 -179.9992 0.0003 179.9995 -0.0005 -0.0003 179.9997 0.0041 -179.9971 -179.9951 0.0038 -0.0012 179.9981 179.9993 -0.0014 -0.0001 -179.9999 179.9994 -0.0004 -0.0023 179.9978 179.9991 -0.0008 179.9977 -0.0013 -0.0025 179.9986 119.9215 -120.0259 -0.0531 -60.0783 59.9742 179.9471 -0.0002 -179.9995 179.9967 -0.0026 0.0002 -179.9999 -179.9998 0.0002 0.0 180.0 179.9998 -0.0002 0.0 -180.0 -180.0 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 186 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 31 31 31 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= 10731 NPrTT= 56416 LenC2= 9460 LenP2D= 31162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.37D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00474 0.00869 0.01502 0.01531 0.01589 0.01658 0.01684 0.01694 0.01734 0.01786 0.01811 0.01980 0.01999 0.02011 0.02017 0.02029 0.02077 0.02083 0.02112 0.02146 0.02212 0.02245 0.02840 0.07226 0.07299 0.08848 0.09357 0.14946 0.15788 0.15980 0.15998 0.16000 0.16004 0.16017 0.16048 0.16102 0.16162 0.20691 0.21981 0.22403 0.22567 0.23352 0.23855 0.24514 0.24706 0.25005 0.25058 0.25127 0.25280 0.25705 0.26401 0.29542 0.31140 0.32334 0.33172 0.33263 0.33601 0.33866 0.33997 0.34348 0.34562 0.34670 0.34725 0.34797 0.34812 0.34868 0.36884 0.38092 0.38784 0.39760 0.39895 0.40569 0.42296 0.43459 0.43527 0.45427 0.47079 0.47368 0.49536 0.49849 0.51984 0.53446 0.65322 0.93280 0.98364 0.98504 RFO step: Lambda=-1.51343204D-07. 1 2 3 0.00124586 0.00000106 0.00000000 0.00000092 0.00000010 0.00000010 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 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 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 2.43297 2.43535 2.43213 2.43517 2.81204 2.80830 2.73470 2.77053 2.69213 2.70007 2.73419 2.72388 2.70059 2.65231 2.72921 2.69869 2.65594 2.06548 2.69345 2.86330 2.60730 2.06317 2.07091 2.64861 2.06711 2.64482 2.07112 2.08828 2.08510 2.08229 2.69138 2.06946 2.06918 2.18002 2.05964 2.04316 2.18139 2.05129 2.04996 2.08331 2.07286 2.12699 2.04869 2.09120 2.14304 2.07657 2.14654 2.06008 2.08189 2.07044 2.12863 2.08711 2.09286 2.10321 2.15935 2.08408 2.03975 2.03743 2.10623 2.13938 2.08863 2.07358 2.11918 2.10093 2.08814 2.09396 2.12714 2.06480 2.09121 2.11585 2.10189 2.06544 2.10835 2.07356 2.10127 1.95531 1.93761 1.92520 1.85906 1.88577 1.89848 2.10193 2.09044 2.09082 2.08730 2.10156 2.09432 -0.94901 2.26280 2.16494 -0.90644 2.29365 -0.91143 -0.88143 2.19668 3.13126 0.01363 -0.00303 -3.12066 -0.01191 3.13114 3.12214 -0.01799 0.01315 -3.12433 -3.12095 0.02476 -3.08382 -0.01487 0.03305 3.10199 -0.00382 -3.12653 -3.12010 0.04037 0.00065 -3.13904 3.14085 0.00116 3.13961 -0.00361 -0.00053 3.13943 -0.11368 3.09311 3.10010 0.02370 0.00949 -3.14098 -3.13401 -0.00130 -0.00079 -3.14156 -3.14046 0.00196 -0.00510 -3.12871 3.13248 0.00886 -3.09021 -0.01327 0.03303 3.10998 2.23441 -1.97275 0.13299 -0.88813 1.18790 -2.98955 -0.00791 -3.14049 3.11474 -0.01784 -0.00049 3.14034 -3.14048 0.00034 -0.00024 -3.14114 3.14051 -0.00039 0.00089 -3.14140 -3.13994 0.00096 -0.00015 -0.00006 0.00022 0.00002 0.00004 -0.00005 -0.00006 -0.00001 0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00006 0.00000 0.00000 -0.00004 0.00000 0.00005 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 -0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00005 0.00021 0.00010 0.00015 -0.00008 -0.00032 -0.00007 0.00009 -0.00003 0.00009 -0.00006 0.00004 0.00001 0.00004 0.00001 -0.00011 0.00000 0.00017 0.00000 -0.00005 0.00001 -0.00001 -0.00006 -0.00003 -0.00004 -0.00001 -0.00005 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00014 -0.00009 -0.00004 -0.00004 -0.00019 0.00021 0.00000 -0.00007 0.00008 0.00023 0.00008 -0.00030 0.00001 -0.00001 0.00000 0.00009 0.00006 -0.00014 0.00003 0.00002 -0.00005 0.00000 -0.00002 0.00003 0.00001 0.00001 -0.00002 0.00005 -0.00001 -0.00004 -0.00003 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-0.00152 -0.00113 -0.00152 -0.00113 0.00068 0.00100 0.00062 0.00094 -0.00048 -0.00047 -0.00027 -0.00025 0.00073 0.00106 0.00051 0.00084 0.00083 0.00086 0.00105 0.00108 -0.00020 -0.00060 -0.00020 -0.00061 -0.00013 -0.00015 -0.00012 -0.00014 -0.00042 -0.00018 -0.00073 -0.00049 0.00014 0.00039 0.00047 0.00071 0.00089 0.00056 0.00131 0.00097 -0.00018 0.00012 -0.00042 -0.00012 0.00017 0.00010 0.00041 0.00034 -0.00048 -0.00037 -0.00052 -0.00041 -0.00075 -0.00042 -0.00086 -0.00053 0.00190 0.00200 0.00186 0.00202 0.00211 0.00198 0.00046 0.00015 0.00048 0.00018 -0.00012 0.00000 -0.00035 -0.00023 0.00020 -0.00001 0.00027 0.00006 -0.00023 -0.00002 -0.00035 -0.00014 2.43273 2.43525 2.43247 2.43523 2.81224 2.80806 2.73440 2.77045 2.69227 2.70007 2.73428 2.72382 2.70062 2.65218 2.72926 2.69870 2.65580 2.06549 2.69366 2.86334 2.60725 2.06317 2.07090 2.64854 2.06709 2.64477 2.07111 2.08823 2.08506 2.08230 2.69139 2.06946 2.06917 2.18026 2.05943 2.04314 2.18130 2.05110 2.05025 2.08330 2.07278 2.12708 2.04885 2.09131 2.14277 2.07656 2.14654 2.06008 2.08175 2.07059 2.12860 2.08717 2.09286 2.10315 2.15936 2.08404 2.03978 2.03745 2.10622 2.13936 2.08866 2.07366 2.11909 2.10087 2.08818 2.09398 2.12706 2.06474 2.09135 2.11584 2.10187 2.06547 2.10835 2.07355 2.10129 1.95526 1.93760 1.92511 1.85917 1.88587 1.89842 2.10194 2.09051 2.09074 2.08730 2.10162 2.09427 -0.95053 2.26167 2.16342 -0.90756 2.29433 -0.91043 -0.88081 2.19762 3.13078 0.01317 -0.00329 -3.12091 -0.01118 3.13220 3.12265 -0.01715 0.01398 -3.12346 -3.11990 0.02584 -3.08401 -0.01547 0.03284 3.10139 -0.00395 -3.12668 -3.12022 0.04023 0.00022 -3.13922 3.14012 0.00067 3.13976 -0.00323 -0.00006 3.14014 -0.11278 3.09366 3.10141 0.02467 0.00931 -3.14086 -3.13444 -0.00142 -0.00062 -3.14145 -3.14005 0.00230 -0.00558 -3.12909 3.13196 0.00845 -3.09096 -0.01368 0.03217 3.10945 2.23631 -1.97075 0.13485 -0.88611 1.19001 -2.98757 -0.00745 -3.14034 3.11522 -0.01767 -0.00061 3.14034 -3.14083 0.00011 -0.00004 -3.14115 3.14078 -0.00033 0.00066 -3.14142 -3.14028 0.00082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000217 0.000025 0.006473 0.001246 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.216965e-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 1 2 3 4 5 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 15 15 16 17 17 18 18 19 19 19 20 20 21 5 5 6 6 10 14 8 9 12 10 15 11 17 14 16 18 13 22 14 19 16 23 24 20 25 21 26 27 28 29 21 30 31 1.2875 1.2887 1.287 1.2886 1.4881 1.4861 1.4471 1.4661 1.4246 1.4288 1.4469 1.4414 1.4291 1.4035 1.4442 1.4281 1.4055 1.093 1.4253 1.5152 1.3797 1.0918 1.0959 1.4016 1.0939 1.3996 1.096 1.1051 1.1034 1.1019 1.4242 1.0951 1.095 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 1 1 2 3 3 4 8 8 9 7 7 10 7 7 11 5 5 8 9 9 16 7 7 13 12 12 14 6 6 10 8 8 16 11 11 15 9 9 20 11 11 21 13 13 13 27 27 28 17 17 21 18 18 20 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 2 10 10 4 14 14 9 12 12 10 15 15 11 17 17 8 14 14 16 18 18 13 22 22 14 19 19 10 13 13 16 23 23 15 24 24 20 25 25 21 26 26 27 28 29 28 29 29 21 30 30 20 31 31 124.9061 118.0087 117.0642 124.9847 117.5305 117.454 119.3647 118.7663 121.8676 117.3813 119.8168 122.7869 118.9788 122.9875 118.0337 119.2836 118.6277 121.9612 119.5828 119.9123 120.5048 123.7218 119.4089 116.869 116.7362 120.6782 122.5772 119.6695 118.8076 121.4198 120.3745 119.6414 119.9753 121.8764 118.3045 119.8172 121.2292 120.4296 118.3412 120.7995 118.8064 120.3941 112.031 111.0169 110.3057 106.5164 108.0464 108.7746 120.4319 119.7732 119.7949 119.5934 120.4107 119.9958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 2 2 3 3 4 4 9 9 12 12 8 8 12 12 8 8 9 9 7 7 15 15 7 7 10 10 7 7 17 17 7 7 11 11 5 5 8 8 9 9 18 18 9 9 16 16 7 7 22 22 12 12 19 19 12 12 12 14 14 14 8 8 23 23 9 9 25 25 11 11 26 26 17 17 30 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 10 10 10 10 14 14 14 14 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 15 15 15 15 11 11 11 11 17 17 17 17 14 14 14 14 16 16 16 16 18 18 18 18 13 13 13 13 14 14 14 14 19 19 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 8 14 8 14 10 13 10 13 10 15 10 15 11 17 11 17 13 22 13 22 5 14 5 14 16 23 16 23 16 18 16 18 20 25 20 25 6 13 6 13 15 24 15 24 21 26 21 26 14 19 14 19 6 10 6 10 27 28 29 27 28 29 11 24 11 24 21 30 21 30 20 31 20 31 18 31 18 -54.3743 129.6486 124.042 -51.935 131.4166 -52.221 -50.502 125.8603 179.4082 0.7811 -0.1734 -178.8005 -0.6826 179.401 178.8856 -1.0308 0.7537 -179.0107 -178.817 1.4186 -176.6896 -0.8519 1.8935 177.7312 -0.2186 -179.1368 -178.7685 2.3133 0.037 -179.8539 179.9575 0.0666 179.8865 -0.207 -0.0306 179.8759 -6.5132 177.2221 177.6228 1.3581 0.544 -179.9649 -179.5658 -0.0746 -0.0452 -179.9979 -179.9351 0.1122 -0.292 -179.262 179.4778 0.5078 -177.0562 -0.7601 1.8925 178.1886 128.0222 -113.0302 7.6199 -50.8861 68.0615 -171.2884 -0.4534 -179.937 178.4612 -1.0224 -0.028 179.9281 -179.9364 0.0197 -0.0139 -179.9741 179.938 -0.0222 0.0508 -179.9889 -179.9052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.1714999999998 AuxInfo=1/0/N:19,21,20,18,17,16,15,12,13,11,9,8,7,14,10,6,5,3,4,1,2/E:(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:31O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;s1s2;s3s4;;s7;s7;s5s8;s9;s7;s12;s6s10s13;s8;s11s15;s9;s11;s13;s17;s18s20;s12;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.168511 0.000000 4.157215 3.544215 0.000000 3.543682 4.151723 2.167413 0.000000 1.213572 1.213580 3.460106 3.457112 0.000000 3.452875 3.450330 1.213735 1.213734 2.952870 0.000000 4.454434 4.455382 4.978637 4.978801 3.806166 4.313435 0.000000 3.174677 3.175984 4.494427 4.493447 2.504666 3.833250 1.422131 0.000000 5.568538 5.570056 6.410878 6.411078 4.991528 5.772876 1.459468 2.487101 0.000000 2.319022 2.319007 3.215523 3.214054 1.504889 2.526301 2.438159 1.418193 3.774487 0.000000 5.648423 5.650622 7.213090 7.212608 5.162428 6.588925 2.481204 2.850088 1.414353 4.268072 0.000000 4.956187 4.956229 4.414084 4.415314 4.291222 3.766672 1.413605 2.447462 2.504950 2.786410 3.781196 0.000000 4.481241 4.480351 3.162091 3.163733 3.823354 2.493778 2.451859 2.848024 3.787096 2.438378 4.933057 1.388963 0.000000 3.198495 3.197215 2.314448 2.314456 2.513203 1.498643 2.815502 2.446130 4.274951 1.386462 5.115293 2.413973 1.421516 0.000000 3.372479 3.374958 5.636499 5.634856 2.896074 5.036050 2.480466 1.448797 2.851142 2.509870 2.443365 3.770458 4.296658 3.780049 0.000000 4.663922 4.666557 6.847767 6.846481 4.251426 6.245426 2.846725 2.439835 2.474622 3.741227 1.448314 4.259914 5.114348 4.885933 1.355434 0.000000 6.865031 6.866297 7.241576 7.242463 6.284197 6.628076 2.517279 3.798398 1.420237 4.955151 2.438965 2.944950 4.333845 5.171880 4.270605 3.766337 0.000000 6.984599 6.986967 8.601088 8.600734 6.543919 7.988414 3.783024 4.269550 2.451928 5.687577 1.419510 4.956367 6.208577 6.504893 3.731328 2.490492 2.802876 0.000000 5.629051 5.627579 3.323313 3.326382 5.036688 2.859852 3.818906 4.336551 5.012577 3.798027 6.271257 2.508689 1.488565 2.524358 5.785219 6.572891 5.254721 7.464451 0.000000 7.966661 7.968258 8.591705 8.592495 7.426817 7.987457 3.779620 4.922794 2.435865 6.186984 2.807196 4.326529 5.715473 6.517301 5.089870 4.255506 1.381752 2.421856 6.607519 0.000000 8.020269 8.022349 9.203441 9.203660 7.540481 8.593577 4.280182 5.115280 2.820902 6.498333 2.430067 5.171793 6.530758 7.095367 4.872866 3.754290 2.424463 1.381590 7.605997 1.413794 0.000000 6.029405 6.029467 5.230231 5.232020 5.386242 4.639866 2.164878 3.434086 2.714737 3.881455 4.120000 1.095051 2.147561 3.409256 4.642796 4.898492 2.580532 5.070793 2.714906 3.904936 4.986916 0.000000 2.849679 2.852641 5.693567 5.691210 2.514761 5.151567 3.461079 2.195399 3.943071 2.742668 3.437266 4.639427 4.928116 4.124287 1.091949 2.125907 5.362537 4.614793 6.394625 6.154797 5.842541 5.590614 0.000000 5.199619 5.202597 7.740908 7.739297 4.896371 7.166141 3.938622 3.440065 3.446790 4.640246 2.183184 5.351973 6.185288 5.868193 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AuxInfo=1/0/N:19,21,20,18,17,16,15,12,13,11,9,8,7,14,10,6,5,3,4,1,2/E:(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:31O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;s1s2;s3s4;;s7;s7;s5s8;s9;s7;s12;s6s10s13;s8;s11s15;s9;s11;s13;s17;s18s20;s12;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284144 0.000000 4.980560 3.527284 0.000000 3.495209 2.973714 2.284482 0.000000 1.287471 1.288733 3.870303 2.853035 0.000000 3.853574 2.860333 1.287027 1.288636 2.855962 0.000000 4.385058 4.685097 5.073052 5.025006 3.825039 4.324128 0.000000 2.997938 3.487489 4.755188 4.318461 2.517107 3.827339 1.447143 0.000000 5.403467 5.924626 6.510688 6.460504 5.030957 5.790228 1.466100 2.514847 0.000000 2.381452 2.370710 3.512256 2.953165 1.488069 2.498661 2.457163 1.428816 3.801943 0.000000 5.340684 6.154699 7.429552 7.139012 5.218967 6.609447 2.504957 2.874116 1.441414 4.302257 0.000000 5.046153 4.960449 4.310478 4.650350 4.276478 3.772179 1.424616 2.471441 2.526737 2.789922 3.822419 0.000000 4.745315 4.295283 2.962534 3.492426 3.812614 2.506256 2.495596 2.903048 3.834214 2.467221 5.000317 1.405465 0.000000 3.498967 2.938835 2.373397 2.373780 2.487089 1.486088 2.838953 2.476802 4.304940 1.403542 5.160490 2.410248 1.425315 0.000000 2.952872 3.924826 5.988739 5.326812 2.941606 5.022672 2.503974 1.446872 2.885635 2.524662 2.468610 3.795362 4.349531 3.811266 0.000000 4.255139 5.265473 7.170418 6.621280 4.320715 6.252681 2.864835 2.452735 2.493778 3.772926 1.444236 4.288517 5.174834 4.928949 1.379723 0.000000 6.765913 7.177852 7.260815 7.437524 6.333521 6.677272 2.544253 3.843956 1.429091 5.001020 2.460945 2.996414 4.401438 5.221661 4.313252 3.784691 0.000000 6.653244 7.533029 8.810819 8.554713 6.611267 8.019522 3.814985 4.302070 2.483970 5.730329 1.428086 5.009419 6.284863 6.558683 3.763890 2.493819 2.825320 0.000000 6.032004 5.353786 2.906002 3.957492 5.064930 2.957665 3.873973 4.417925 5.061993 3.867753 6.347733 2.538544 1.515194 2.579336 5.864357 6.651274 5.315115 7.545782 0.000000 7.817383 8.363842 8.647776 8.781335 7.496648 8.052974 3.823923 4.980465 2.466512 6.248532 2.834171 4.397609 5.802769 6.585465 5.142924 4.278406 1.401582 2.440484 6.686679 0.000000 7.773851 8.524911 9.350049 9.284790 7.621858 8.653068 4.329481 5.171583 2.863904 6.561937 2.458674 5.245186 6.624005 7.167839 4.926609 3.777217 2.452546 1.399579 7.696287 1.424216 0.000000 6.120476 6.023898 5.015689 5.548734 5.369146 4.636701 2.180230 3.463351 2.751140 3.882722 4.180852 1.093007 2.135077 3.392368 4.679290 4.941003 2.654734 5.148609 2.692612 4.002437 5.086323 0.000000 2.302473 3.517539 6.151324 5.261029 2.593101 5.146206 3.490565 2.201805 3.977265 2.772400 3.455760 4.669940 4.989756 4.170582 1.091784 2.144961 5.404624 4.637624 6.488824 6.203336 5.887720 5.628925 0.000000 4.704513 5.865365 8.104856 7.444819 4.965916 7.165605 3.960648 3.448414 3.475519 4.666992 2.188076 5.384380 6.246248 5.908889 2.146681 1.095881 4.646962 2.701850 7.732790 4.893522 4.097416 6.020691 2.470180 0.000000 7.149933 7.369331 6.917224 7.294584 6.593027 6.457763 2.796062 4.230046 2.195980 5.160744 3.462217 2.687072 4.018871 5.081869 4.987802 4.682725 1.093865 3.918743 4.660141 2.148628 3.432329 1.981898 6.067550 5.620574 0.000000 6.915165 7.931066 9.562142 9.178100 7.017841 8.724088 4.682419 4.915517 3.469671 6.328499 2.179215 5.964890 7.177179 7.300853 4.080935 2.704251 3.921262 1.095990 8.501294 3.439603 2.170755 6.189773 4.765073 2.448217 5.014731 0.000000 6.098777 5.538117 2.832398 3.549980 5.235102 2.822312 4.566744 4.938875 5.806923 4.202347 7.042799 3.322870 2.184755 2.866042 6.367350 7.247489 6.116446 8.273102 1.105070 7.485298 8.469906 3.541053 6.891750 8.308755 5.478610 9.201651 0.000000 6.434196 5.360891 2.550375 4.205295 5.331651 3.059913 4.492413 4.936372 5.687041 4.273558 6.938480 3.225295 2.170822 2.958486 6.356529 7.188992 5.950676 8.142062 1.103386 7.304567 8.305795 3.386917 6.920906 8.253172 5.297088 9.081264 1.769722 0.000000 6.847760 6.325183 3.993480 4.982934 5.940635 4.033435 4.047403 4.897416 4.991509 4.623514 6.378275 2.624754 2.160739 3.473709 6.313804 6.909373 4.944809 7.439011 1.101900 6.244558 7.390246 2.315108 7.064564 8.005014 4.122073 8.458691 1.786002 1.792835 0.000000 8.832233 9.309078 9.309527 9.566804 8.467519 8.794333 4.706839 5.958533 3.454899 7.161482 3.929283 5.047196 6.428985 7.358375 6.214467 5.373518 2.165193 3.430831 7.122547 1.095113 2.185786 4.445640 7.282888 5.970857 2.464691 4.343648 7.926175 7.725729 6.530967 0.000000 8.762630 9.562039 10.438626 10.371213 8.661191 9.747952 5.424441 6.238219 3.958827 7.639222 3.452943 6.316632 7.703405 8.262733 5.895433 4.661763 3.441286 2.170077 8.738701 2.187828 1.094961 6.095699 6.802935 4.795488 4.327754 2.508354 9.516125 9.342143 8.380658 2.515786 0.000000 0.6295896 0.2079532 0.1617679 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= 223 223 223 223 224 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10731 NPrTT= 56416 LenC2= 9431 LenP2D= 30997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.33D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 222 222 222 222 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -986.009062227673 -984.950166022388 1.058896205285 -981.233970575801 3.716195446586 -986.063999285770 -4.830028709968 -986.534959534076 -0.470960248306 -986.565944157531 -0.030984623455 -986.574847010572 -0.008902853041 -986.575365075864 -0.000518065292 -986.575739779141 -0.000374703277 -986.576035369331 -0.000295590190 -986.576073185626 -0.000037816295 -986.576083471417 -0.000010285790 -986.576086058850 -0.000002587434 -986.576241250416 -0.000155191566 -986.576241198367 0.000000052049 -986.576241060277 0.000000138090 -986.576241409395 -0.000000349118 -986.576241625783 -0.000000216388 -986.576241630790 -0.000000005007 -986.576241630984 -0.000000000195 -986.576241631141 -0.000000000156 -986.576241631124 0.000000000017 -986.576241631 22 9.835201728836e+02 -5.485608344268e+03 1.923921722224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.66883328e+00 -1.23900435e+00 -6.04887866e-05 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 8 8 8 8 7 7 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 0.022554607 0.038430190 -0.090856698 0.022812277 0.038282141 0.090861508 0.044141308 -0.005674713 0.091104576 0.044193905 -0.005324531 -0.091114489 -0.040315622 -0.072073765 -0.000005323 -0.080093561 0.013466525 0.000009344 -0.008676258 -0.002876316 -0.000002085 -0.000852744 0.011550627 -0.000008071 0.008746777 -0.009988704 0.000001151 -0.000157338 -0.001598834 -0.000015046 -0.000678338 0.016407695 -0.000001329 -0.005440352 -0.002621333 0.000002089 0.002889191 -0.000559948 0.000013951 -0.007723184 -0.000804160 0.000013645 0.024487614 0.000321185 0.000000810 -0.022008492 -0.001871687 0.000002495 0.010907907 -0.004583488 -0.000000132 0.002293915 0.009544690 -0.000000785 0.009308561 -0.015666277 0.000014511 -0.010580426 -0.006384943 0.000000435 -0.012437054 -0.004141696 0.000000761 0.004971686 -0.000017145 -0.000000176 0.000572129 0.002123011 -0.000001545 -0.000457567 0.002416333 -0.000000167 -0.002693169 -0.001917719 0.000000369 -0.001306613 0.003667009 -0.000000100 0.002087270 0.000657981 -0.001022276 0.002077540 0.000663765 0.001006729 -0.003770818 0.001130162 -0.000004253 -0.001458315 -0.003295495 0.000000062 -0.003394835 0.000739440 0.000000037 0.091114489 0.024828157 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -986.611737387666 -986.611774738660 -0.000037350994 -986.611770335351 0.000004403310 -986.611858518246 -0.000088182896 -986.611858082446 0.000000435801 -986.611858592903 -0.000000510458 -986.611858761675 -0.000000168772 -986.611858997937 -0.000000236262 -986.611859007120 -0.000000009182 -986.611859009261 -0.000000002141 -986.611859009573 -0.000000000312 -986.611859009606 -0.000000000034 -986.611859009609 -0.000000000002 -986.611859010 13 9.821402024555e+02 -5.454342345536e+03 1.909418928487e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13278 0.85878 0.99430 0.93675 1.19101 1.08273 1.00465 0.39210 0.30230 0.27493 1.13280 0.85876 0.99569 0.93423 0.99634 1.30221 0.97610 0.28082 0.42525 0.26157 1.13278 0.85878 0.99437 0.93526 1.27194 1.00013 1.00684 0.39004 0.29887 0.27922 1.13279 0.85876 0.99536 0.93419 1.27414 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-0.000001131 0.000019214 -0.000090450 -0.000042154 0.000016174 -0.000018522 0.000002621 0.000069061 -0.000024195 0.000003270 -0.000081986 -0.000019497 0.000009761 0.000056445 0.000058517 0.000001434 0.000002097 0.000020819 0.000008793 0.000015449 0.000020034 -0.000002752 -0.000025524 -0.000003196 0.000004798 -0.000012881 -0.000012089 0.000003086 0.000029913 -0.000032986 0.000016892 0.000023091 -0.000004695 -0.000003689 0.000005024 0.000020547 -0.000001810 -0.000004186 0.000001486 -0.000017787 -0.000004676 -0.000001260 0.000009148 -0.000005529 -0.000007275 -0.000001098 -0.000001759 0.000007121 0.000011575 0.000002879 -0.000000281 0.000000484 -0.000008722 0.000010881 -0.000004993 -0.000013619 -0.000000831 -0.000011975 -0.000003111 0.000005880 0.000000358 -0.000005405 0.000006233 -0.000000397 0.000003527 -0.000003506 -0.000002102 272.1714999999998 AuxInfo=1/0/N:19,21,20,18,17,16,15,12,13,11,9,8,7,14,10,6,5,3,4,1,2/E:(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:31O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;s1s2;s3s4;;s7;s7;s5s8;s9;s7;s12;s6s10s13;s8;s11s15;s9;s11;s13;s17;s18s20;s12;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000186439 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H10N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.1714999999998 0 1 AuxInfo=1/0/N:19,21,20,18,17,16,15,12,13,11,9,8,7,14,10,6,5,3,4,1,2/E:(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:31O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;s1s2;s3s4;;s7;s7;s5s8;s9;s7;s12;s6s10s13;s8;s11s15;s9;s11;s13;s17;s18s20;s12;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18077.inp" -scrdir="/scratch/" chk=000186439-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 000186439 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000168 0.000051 0.028949 0.006968 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.433045e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1576.1713779114 230 544 230 73 73 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 31 31 31 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 0 272.1714999999998 AuxInfo=1/0/N:19,21,20,18,17,16,15,12,13,11,9,8,7,14,10,6,5,3,4,1,2/E:(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:31O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;s1s2;s3s4;;s7;s7;s5s8;s9;s7;s12;s6s10s13;s8;s11s15;s9;s11;s13;s17;s18s20;s12;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284144 0.000000 4.980560 3.527284 0.000000 3.495209 2.973714 2.284483 0.000000 1.287471 1.288733 3.870303 2.853035 0.000000 3.853574 2.860333 1.287028 1.288635 2.855961 0.000000 4.385058 4.685097 5.073052 5.025006 3.825039 4.324128 0.000000 2.997938 3.487489 4.755189 4.318461 2.517108 3.827339 1.447143 0.000000 5.403467 5.924627 6.510689 6.460504 5.030956 5.790228 1.466100 2.514847 0.000000 2.381452 2.370710 3.512256 2.953164 1.488069 2.498660 2.457163 1.428816 3.801943 0.000000 5.340684 6.154699 7.429552 7.139012 5.218967 6.609446 2.504957 2.874115 1.441414 4.302258 0.000000 5.046153 4.960448 4.310478 4.650350 4.276477 3.772179 1.424616 2.471440 2.526737 2.789922 3.822419 0.000000 4.745315 4.295283 2.962534 3.492426 3.812614 2.506256 2.495597 2.903048 3.834214 2.467221 5.000317 1.405465 0.000000 3.498967 2.938834 2.373398 2.373780 2.487089 1.486088 2.838953 2.476801 4.304940 1.403541 5.160490 2.410247 1.425315 0.000000 2.952872 3.924826 5.988739 5.326811 2.941606 5.022671 2.503974 1.446872 2.885635 2.524662 2.468610 3.795362 4.349532 3.811265 0.000000 4.255139 5.265473 7.170418 6.621280 4.320714 6.252681 2.864835 2.452735 2.493778 3.772926 1.444236 4.288517 5.174834 4.928948 1.379723 0.000000 6.765912 7.177852 7.260814 7.437523 6.333520 6.677271 2.544253 3.843955 1.429090 5.001019 2.460945 2.996414 4.401438 5.221661 4.313252 3.784690 0.000000 6.653243 7.533028 8.810818 8.554713 6.611266 8.019521 3.814984 4.302069 2.483969 5.730328 1.428085 5.009418 6.284863 6.558682 3.763889 2.493819 2.825320 0.000000 6.032004 5.353787 2.906002 3.957492 5.064930 2.957666 3.873973 4.417925 5.061993 3.867753 6.347734 2.538544 1.515194 2.579337 5.864357 6.651274 5.315115 7.545782 0.000000 7.817383 8.363842 8.647776 8.781335 7.496648 8.052974 3.823923 4.980465 2.466512 6.248533 2.834171 4.397609 5.802769 6.585465 5.142925 4.278407 1.401583 2.440485 6.686679 0.000000 7.773851 8.524910 9.350049 9.284789 7.621857 8.653067 4.329481 5.171582 2.863903 6.561937 2.458674 5.245185 6.624005 7.167839 4.926609 3.777217 2.452546 1.399579 7.696287 1.424216 0.000000 6.120476 6.023898 5.015689 5.548734 5.369146 4.636701 2.180229 3.463351 2.751140 3.882722 4.180852 1.093007 2.135077 3.392368 4.679290 4.941003 2.654733 5.148608 2.692613 4.002437 5.086323 0.000000 2.302473 3.517539 6.151324 5.261029 2.593101 5.146206 3.490566 2.201806 3.977265 2.772401 3.455760 4.669940 4.989757 4.170582 1.091784 2.144962 5.404624 4.637623 6.488825 6.203337 5.887720 5.628925 0.000000 4.704513 5.865365 8.104856 7.444819 4.965916 7.165605 3.960648 3.448414 3.475519 4.666993 2.188076 5.384380 6.246249 5.908888 2.146681 1.095880 4.646962 2.701850 7.732790 4.893522 4.097416 6.020691 2.470180 0.000000 7.149933 7.369331 6.917224 7.294583 6.593027 6.457763 2.796062 4.230045 2.195980 5.160744 3.462216 2.687072 4.018871 5.081869 4.987802 4.682725 1.093865 3.918743 4.660141 2.148628 3.432328 1.981898 6.067550 5.620574 0.000000 6.915164 7.931066 9.562142 9.178099 7.017840 8.724087 4.682418 4.915516 3.469670 6.328498 2.179215 5.964890 7.177179 7.300852 4.080935 2.704251 3.921262 1.095990 8.501294 3.439603 2.170755 6.189773 4.765072 2.448216 5.014731 0.000000 6.098777 5.538117 2.832398 3.549980 5.235102 2.822313 4.566744 4.938875 5.806924 4.202347 7.042800 3.322870 2.184755 2.866042 6.367350 7.247489 6.116446 8.273102 1.105070 7.485298 8.469906 3.541053 6.891750 8.308755 5.478611 9.201651 0.000000 6.434196 5.360891 2.550374 4.205294 5.331650 3.059913 4.492413 4.936372 5.687042 4.273557 6.938481 3.225295 2.170821 2.958487 6.356529 7.188992 5.950676 8.142062 1.103386 7.304568 8.305795 3.386917 6.920907 8.253172 5.297088 9.081264 1.769722 0.000000 6.847760 6.325183 3.993480 4.982934 5.940634 4.033435 4.047403 4.897415 4.991509 4.623513 6.378275 2.624754 2.160738 3.473709 6.313804 6.909373 4.944809 7.439010 1.101899 6.244558 7.390246 2.315108 7.064564 8.005013 4.122073 8.458691 1.786002 1.792835 0.000000 8.832233 9.309079 9.309527 9.566804 8.467519 8.794333 4.706839 5.958533 3.454899 7.161482 3.929283 5.047196 6.428986 7.358376 6.214467 5.373518 2.165194 3.430831 7.122548 1.095112 2.185785 4.445640 7.282888 5.970857 2.464691 4.343648 7.926176 7.725730 6.530968 0.000000 8.762630 9.562039 10.438626 10.371213 8.661191 9.747952 5.424441 6.238219 3.958827 7.639222 3.452943 6.316632 7.703406 8.262733 5.895433 4.661764 3.441287 2.170078 8.738701 2.187828 1.094962 6.095699 6.802936 4.795489 4.327754 2.508355 9.516125 9.342144 8.380658 2.515785 0.000000 C15H10N2O4 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 0 272.1714999999998 AuxInfo=1/0/N:19,21,20,18,17,16,15,12,13,11,9,8,7,14,10,6,5,3,4,1,2/E:(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:31O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;s1s2;s3s4;;s7;s7;s5s8;s9;s7;s12;s6s10s13;s8;s11s15;s9;s11;s13;s17;s18s20;s12;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6295896 0.2079532 0.1617679 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= 10731 NPrTT= 56416 LenC2= 9431 LenP2D= 30997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.33D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 222 222 222 222 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -986.013689973649 -984.920843625712 1.092846347937 -980.664141928914 4.256701696798 -985.897387726208 -5.233245797293 -986.085595417812 -0.188207691604 -986.422491270570 -0.336895852758 -986.582687384028 -0.160196113458 -986.609916133080 -0.027228749052 -986.610595858339 -0.000679725258 -986.611154424020 -0.000558565682 -986.611711693521 -0.000557269500 -986.611808389054 -0.000096695533 -986.611820340573 -0.000011951519 -986.611822642069 -0.000002301496 -986.611856901251 -0.000034259182 -986.611856872770 0.000000028481 -986.611856895543 -0.000000022773 -986.611857068165 -0.000000172622 -986.611857335071 -0.000000266907 -986.611857338565 -0.000000003493 -986.611857338759 -0.000000000194 -986.611857339013 -0.000000000254 -986.611857339050 -0.000000000037 -986.611857339 23 9.821401392263e+02 -5.454342231664e+03 1.909418857187e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 402653184 MDV= 49609842 LenX= 49609842 LenY= 49556501 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= 26565 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035353. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.19D-14 1.04D-09 XBig12= 1.27D+03 1.88D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.19D-14 1.04D-09 XBig12= 3.81D+02 5.29D+00. 93 vectors produced by pass 2 Test12= 1.19D-14 1.04D-09 XBig12= 1.83D+00 1.36D-01. 93 vectors produced by pass 3 Test12= 1.19D-14 1.04D-09 XBig12= 2.19D-03 4.80D-03. 81 vectors produced by pass 4 Test12= 1.19D-14 1.04D-09 XBig12= 5.17D-07 5.03D-05. 23 vectors produced by pass 5 Test12= 1.19D-14 1.04D-09 XBig12= 6.40D-11 8.61D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.04D-09 XBig12= 2.01D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 479 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.157 -4.135 213.945 -3.571 6.226 94.726 722.699 -13.018 508.597 -34.605 68.410 239.127 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2453.700S Mon Oct 9 12:24:57 2017 -18.81908 -18.81888 -18.81880 -18.81817 -14.22872 -14.22809 -10.00288 -10.00029 -9.96840 -9.96778 -9.96298 -9.95100 -9.94728 -9.94635 -9.93678 -9.93549 -9.93514 -9.93446 -9.93395 -9.93286 -9.91838 -1.13164 -1.12500 -0.97430 -0.97218 -0.85582 -0.82037 -0.78170 -0.77227 -0.74475 -0.71738 -0.69731 -0.69074 -0.65131 -0.63952 -0.59527 -0.58410 -0.57303 -0.54988 -0.52139 -0.50982 -0.50156 -0.49224 -0.48082 -0.47388 -0.46641 -0.45762 -0.45205 -0.44389 -0.43181 -0.41984 -0.41167 -0.40719 -0.39523 -0.38565 -0.38331 -0.38007 -0.36543 -0.35812 -0.35267 -0.33147 -0.32002 -0.31083 -0.30195 -0.28731 -0.27994 -0.27410 -0.27047 -0.26715 -0.25719 -0.25271 -0.23609 -0.22555 -0.15317 -0.14436 -0.10308 -0.09585 -0.06238 -0.03953 0.00028 0.01954 0.04888 0.06080 0.07379 0.07622 0.08887 0.09604 0.10539 0.11031 0.11642 0.11830 0.12005 0.13309 0.15061 0.15218 0.15732 0.17140 0.18099 0.18736 0.19707 0.19923 0.20459 0.20841 0.21150 0.22094 0.22760 0.23355 0.24087 0.24957 0.25584 0.26111 0.26216 0.26748 0.28073 0.28435 0.29881 0.30031 0.30720 0.30882 0.31721 0.32196 0.32965 0.34348 0.34744 0.34837 0.35245 0.36046 0.36386 0.36817 0.37094 0.37525 0.37985 0.39281 0.39707 0.40248 0.40828 0.43076 0.43405 0.44234 0.45421 0.46162 0.47131 0.47897 0.50035 0.50980 0.51149 0.51871 0.52530 0.54982 0.55408 0.56421 0.57411 0.57811 0.58327 0.59296 0.59785 0.60024 0.61271 0.62878 0.63351 0.64556 0.66450 0.67262 0.68273 0.71807 0.72318 0.74083 0.75819 0.77563 0.78491 0.80315 0.80876 0.81055 0.83881 0.84275 0.86160 0.87720 0.89318 0.92090 0.92188 0.93055 0.94427 0.96439 0.98013 0.98840 1.00598 1.03958 1.07217 1.08237 1.09884 1.12549 1.13198 1.15232 1.16513 1.16631 1.21612 1.23141 1.24576 1.26961 1.28354 1.32440 1.35879 1.39063 1.43074 1.48130 1.58022 1.63355 1.67712 1.72868 22.21148 22.42383 22.48018 22.54605 22.56445 22.57420 22.60398 22.61773 22.65452 22.66474 22.70947 22.73011 22.74708 22.75649 22.79296 31.30479 31.32159 41.44293 41.46092 41.51122 41.53200 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 O O O O N N 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 -0.170362 -0.163765 -0.168222 -0.167245 0.002523 0.011824 0.321087 0.344770 0.149021 0.094224 0.429397 -0.711495 0.438908 0.102435 -0.419355 -0.489512 -0.325222 -0.427486 -0.809815 -0.254944 -0.241437 0.239305 0.275372 0.245944 0.223312 0.249324 0.244570 0.275246 0.227695 0.235828 0.238076 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 O O O O N N C C C C C C C C C C C C C C C -0.170362 -0.163765 -0.168222 -0.167245 0.002523 0.011824 0.321087 0.344770 0.149021 0.094224 0.429397 -0.472190 0.438908 0.102435 -0.143983 -0.243568 -0.101910 -0.178162 -0.062304 -0.019117 -0.003361 0.00000 3.21109915e+00 1.43186699e+00 -1.98595698e-02 3.41157295e+02 -4.13544801e+00 2.13945000e+02 -3.57063564e+00 6.22599453e+00 9.47264381e+01 -4.8156 -0.0006 -0.0003 0.0008 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