Gaussian 09 GINC-KIMIK2069 CBGUSER 000189915 EM64L-G09RevD.01 24-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 288.1708999999998 0 1 AuxInfo=1/0/N:22,21,19,17,16,15,14,11,13,10,9,8,12,20,18,7,6,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,20.1,21.1/rA:34O1OO1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s7s9;s8;s1s6;s12;s11s13;s9;s10;s15;s2s3s11;s16s17;s4s5s13;s2;s21;s7;s14;s15;s16;s17;s19;s21;s21;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18159.inp" -scrdir="/scratch/" chk=000189915.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 000189915 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 16 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 1 1 15.9949146 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 1.0078250 1.0078250 0 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 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 (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 1 2 2 3 4 4 5 6 6 6 7 7 7 8 9 9 10 11 11 12 13 13 14 15 15 16 16 17 17 19 21 21 21 22 22 22 12 18 21 18 20 34 20 8 9 12 8 10 23 11 10 15 16 14 18 13 14 20 24 17 25 19 26 19 27 28 22 29 30 31 32 33 1.2011 1.365 1.4769 1.2231 1.3732 0.9969 1.215 1.4065 1.4301 1.4914 1.3888 1.4243 1.0239 1.4137 1.4342 1.3971 1.3974 1.4058 1.4564 1.4479 1.3905 1.4632 1.1052 1.3931 1.0942 1.3939 1.0874 1.4108 1.0916 1.0915 1.5115 1.1033 1.1034 1.0969 1.0996 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 20 8 8 9 8 8 10 6 6 7 6 6 10 7 7 9 8 8 14 1 1 6 12 12 14 11 11 13 9 9 17 10 10 19 15 15 19 2 2 3 16 16 17 4 4 5 2 2 2 22 22 29 21 21 21 31 31 32 2 4 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 34 9 12 12 10 23 23 7 11 11 10 15 15 9 16 16 14 18 18 6 13 13 14 20 20 13 24 24 17 25 25 19 26 26 19 27 27 3 11 11 17 28 28 5 13 13 22 29 30 29 30 30 31 32 33 32 33 33 116.576 111.8729 107.4847 123.1931 129.3222 108.1278 124.1198 127.7523 109.6883 121.1009 129.2108 107.2323 131.5183 121.2494 107.4669 131.441 121.0921 117.4757 118.2916 124.2327 115.1769 132.9917 111.8314 123.9725 118.905 117.1225 122.4265 118.3759 119.1976 117.0081 120.3442 122.6477 116.9924 121.3573 121.6503 121.7737 119.2876 118.9387 121.8781 112.2371 125.8848 121.8842 119.2639 118.8519 119.4249 112.7484 127.8268 103.331 107.475 107.5021 113.8954 113.8885 110.1322 111.2585 111.5449 111.5701 107.8931 107.9019 106.4445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 18 18 18 34 34 9 9 12 12 8 8 12 12 8 8 9 9 10 10 23 23 8 8 23 23 6 6 7 7 6 6 15 15 6 6 10 10 7 7 9 9 8 8 18 18 8 8 14 14 1 1 6 6 12 12 20 20 12 12 14 14 9 9 25 25 10 10 26 26 15 15 27 27 2 2 2 29 29 29 30 30 30 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 21 18 18 21 21 21 20 20 8 8 8 8 9 9 9 9 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 15 15 15 15 16 16 16 16 14 14 14 14 18 18 18 18 13 13 13 13 14 14 14 14 20 20 20 20 17 17 17 17 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 3 11 22 29 30 5 13 7 11 7 11 10 15 10 15 1 13 1 13 6 11 6 11 9 16 9 16 14 18 14 18 7 16 7 16 17 25 17 25 19 26 19 26 13 24 13 24 2 3 2 3 14 20 14 20 11 24 11 24 4 5 4 5 19 27 19 27 17 28 17 28 16 28 16 28 31 32 33 31 32 33 31 32 33 -0.0293 179.9744 179.7994 -59.4683 59.0625 0.0198 -179.9816 -0.0032 -179.9874 179.9358 -0.0485 -0.0076 179.9909 -179.9416 0.0569 -179.9644 0.0384 -0.0396 179.9632 0.0128 179.9955 179.9306 -0.0868 -0.0174 -179.9962 -179.9312 0.09 0.032 -179.9642 -179.9488 0.0549 0.0153 179.9968 -179.9834 -0.002 -179.992 0.0083 0.0064 -179.9933 179.9727 -0.038 -0.0037 179.9856 -0.0104 179.9864 179.9857 -0.0176 179.9907 -0.0055 -0.0053 179.9985 179.987 -0.0111 -0.0164 179.9854 0.004 -179.9927 -179.9979 0.0055 0.0264 -179.9751 -179.9719 0.0266 -0.0053 179.9947 179.9944 -0.0056 0.0048 -179.9943 -179.9844 0.0165 -0.0003 179.9988 179.9997 -0.0012 -179.6367 -59.1031 59.8013 64.0984 -175.368 -56.4636 -63.3428 57.1908 176.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 204 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 34 34 34 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= 12246 NPrTT= 64044 LenC2= 10421 LenP2D= 33445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.51D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00613 0.00675 0.00966 0.01158 0.01233 0.01252 0.01342 0.01505 0.01551 0.01597 0.01612 0.01638 0.01673 0.01733 0.01770 0.01801 0.01835 0.02013 0.02026 0.02046 0.02073 0.02078 0.02117 0.02147 0.02151 0.02155 0.02155 0.05436 0.05603 0.05704 0.05867 0.11100 0.12198 0.13468 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16059 0.16186 0.20930 0.22007 0.22112 0.22677 0.23536 0.23841 0.24575 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25347 0.26698 0.28616 0.31095 0.32875 0.33297 0.33312 0.33321 0.33726 0.33774 0.34049 0.34338 0.34625 0.34640 0.35076 0.35124 0.35757 0.36585 0.37252 0.38120 0.40711 0.41843 0.42034 0.42473 0.42650 0.42927 0.43523 0.44332 0.45465 0.46150 0.46415 0.46910 0.47027 0.48738 0.50630 0.52373 0.82420 0.96411 1.00577 RFO step: Lambda=-3.14505725D-05. 1 2 3 0.00244922 0.00000809 0.00000000 0.00000364 0.00000107 0.00000107 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 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 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 2.37853 2.62205 2.82903 2.40915 2.63849 1.88427 2.38598 2.61947 2.69092 2.79174 2.59702 2.66140 1.94280 2.67476 2.70305 2.66117 2.65730 2.67584 2.76733 2.77008 2.66348 2.80700 2.06841 2.67201 2.06084 2.67115 2.06750 2.68721 2.06880 2.06929 2.88159 2.08820 2.08819 2.08869 2.08502 2.08500 2.02478 1.87615 1.89584 2.17421 2.21314 1.91002 2.08303 2.29013 1.89596 2.12473 2.26249 1.85728 2.30542 2.12049 1.86567 2.29370 2.12381 2.02655 2.05691 2.19973 2.04737 2.28031 1.95550 2.12667 2.14396 2.01255 2.15872 2.07809 2.04638 2.03691 2.10541 2.14086 2.03959 2.12471 2.11888 2.12570 2.07635 2.08114 2.14651 1.97805 2.15862 2.11988 2.07991 2.08339 2.11260 2.00394 2.16664 1.86088 1.88902 1.88948 1.96682 1.96685 1.88790 1.91078 1.93675 1.93707 1.89226 1.89236 1.89350 0.00009 3.14045 3.13954 -1.02344 1.01904 -0.00024 -3.14125 0.00003 3.14129 -3.14125 0.00000 -0.00013 3.14144 3.14114 -0.00048 -3.14100 0.00041 0.00096 -3.14081 0.00008 -3.14114 3.14139 0.00017 -0.00016 3.14138 -3.14142 0.00012 -0.00022 3.14155 3.14095 -0.00046 0.00018 -3.14137 -3.14140 0.00025 3.14138 -0.00021 -0.00023 3.14136 -3.14156 0.00012 -0.00003 -3.14154 -0.00002 -3.14153 3.14138 -0.00013 -3.14124 -0.00088 0.00055 3.14090 3.14075 -0.00070 -0.00063 3.14111 0.00048 -3.14119 -3.14125 0.00027 -0.00104 3.14115 3.14069 -0.00030 0.00002 3.14150 -3.14157 -0.00009 -0.00019 3.14157 3.14132 -0.00010 0.00020 -3.14156 -3.14129 0.00014 -3.14038 -1.05237 1.05448 1.07281 -3.12236 -1.01552 -1.06981 1.01821 3.12505 -0.00006 -0.00128 0.00007 -0.00045 -0.00096 -0.00029 -0.00113 0.00108 0.00071 -0.00203 0.00006 0.00043 0.00044 0.00010 -0.00009 -0.00032 -0.00011 0.00000 -0.00014 0.00009 -0.00033 -0.00106 0.00008 -0.00022 0.00002 -0.00023 -0.00018 -0.00052 -0.00002 -0.00004 -0.00015 -0.00007 -0.00006 -0.00001 -0.00017 -0.00016 0.00110 -0.00002 -0.00035 -0.00036 0.00070 -0.00003 -0.00037 0.00040 0.00007 0.00004 -0.00011 0.00009 -0.00003 -0.00006 0.00022 0.00003 -0.00025 -0.00004 0.00037 -0.00034 0.00036 -0.00092 0.00055 0.00009 -0.00033 0.00025 -0.00029 0.00008 0.00021 0.00021 -0.00020 -0.00001 0.00020 -0.00017 -0.00004 -0.00010 0.00010 0.00000 -0.00055 0.00025 0.00030 -0.00001 0.00008 -0.00007 -0.00010 0.00003 0.00007 0.00004 -0.00008 -0.00008 0.00001 0.00001 0.00009 0.00035 0.00004 0.00002 -0.00016 -0.00016 -0.00011 -0.00004 0.00004 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00003 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 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 0.00005 -0.00005 0.00006 0.00011 0.00001 -0.00007 -0.00002 -0.00012 0.00119 -0.00046 -0.00013 0.00097 -0.00020 0.00052 0.00052 -0.00015 0.00017 -0.00330 0.00019 -0.00027 0.00057 0.00021 0.00045 -0.00028 -0.00018 -0.00021 -0.00122 -0.00002 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0.00014 -0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00013 0.00008 0.00001 -0.00004 -0.00241 0.00306 -0.00228 0.00318 0.00001 0.00004 -0.00023 -0.00020 0.00009 0.00014 0.00007 0.00012 0.00020 -0.00159 0.00023 -0.00157 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00004 0.00000 0.00002 -0.00002 0.00000 -0.00123 -0.00072 -0.00159 -0.00065 -0.00014 -0.00100 -0.00192 -0.00141 -0.00227 2.38029 2.61916 2.82940 2.41016 2.63647 1.88402 2.38579 2.62199 2.69299 2.78186 2.59712 2.66194 1.94449 2.67542 2.70303 2.66034 2.65700 2.67585 2.76603 2.77024 2.66291 2.80331 2.06872 2.67163 2.06083 2.67074 2.06692 2.68579 2.06876 2.06918 2.88134 2.08802 2.08803 2.08878 2.08439 2.08437 2.02905 1.87482 1.89467 2.17266 2.21585 1.90979 2.07812 2.29528 1.89650 2.12513 2.26156 1.85740 2.30548 2.12031 1.86642 2.29387 2.12289 2.02655 2.05796 2.19868 2.04917 2.27520 1.95882 2.12617 2.14373 2.01328 2.15704 2.07916 2.04698 2.03770 2.10441 2.14108 2.04045 2.12399 2.11874 2.12528 2.07668 2.08123 2.14377 1.98030 2.15910 2.11975 2.08035 2.08309 2.11124 2.00577 2.16617 1.86136 1.88815 1.88855 1.96714 1.96710 1.88853 1.91252 1.93689 1.93702 1.89171 1.89177 1.89276 -0.00240 -3.13981 3.14049 -1.02232 1.01994 0.00063 3.14108 -0.00006 3.14138 -3.14138 0.00007 -0.00002 3.14143 3.14128 -0.00045 -3.14105 0.00056 0.00087 -3.14070 0.00012 -3.14130 -3.14140 0.00036 -0.00013 3.14139 3.14137 -0.00028 -0.00042 3.14146 3.14098 -0.00032 0.00009 -3.14144 -3.14138 0.00027 3.14151 -0.00007 -0.00024 3.14136 -3.14157 0.00014 -0.00005 -3.14153 0.00011 -3.14145 3.14139 -0.00017 3.13954 0.00218 -0.00173 -3.13910 3.14077 -0.00066 -0.00086 3.14091 0.00057 -3.14105 -3.14118 0.00038 -0.00084 3.13956 3.14092 -0.00187 0.00001 3.14152 3.14159 -0.00009 -0.00017 3.14157 3.14130 -0.00014 0.00020 -3.14154 -3.14130 0.00014 3.14158 -1.05308 1.05289 1.07216 -3.12250 -1.01653 -1.07172 1.01680 3.12277 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002030 0.000312 0.008378 0.002448 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.153157e-05 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 1 2 2 3 4 4 5 6 6 6 7 7 7 8 9 9 10 11 11 12 13 13 14 15 15 16 16 17 17 19 21 21 21 22 22 22 12 18 21 18 20 34 20 8 9 12 8 10 23 11 10 15 16 14 18 13 14 20 24 17 25 19 26 19 27 28 22 29 30 31 32 33 1.2587 1.3875 1.4971 1.2749 1.3962 0.9971 1.2626 1.3862 1.424 1.4773 1.3743 1.4084 1.0281 1.4154 1.4304 1.4082 1.4062 1.416 1.4644 1.4659 1.4095 1.4854 1.0946 1.414 1.0905 1.4135 1.0941 1.422 1.0948 1.095 1.5249 1.105 1.105 1.1053 1.1033 1.1033 -DE/DX = -0.0001|-DE/DX = -0.0013|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.001|-DE/DX = -0.0003|-DE/DX = -0.0011|-DE/DX = 0.0011|-DE/DX = 0.0007|-DE/DX = -0.002|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0011|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002 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 18 20 8 8 9 8 8 10 6 6 7 6 6 10 7 7 9 8 8 14 1 1 6 12 12 14 11 11 13 9 9 17 10 10 19 15 15 19 2 2 3 16 16 17 4 4 5 2 2 2 22 22 29 21 21 21 31 31 32 2 4 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 34 9 12 12 10 23 23 7 11 11 10 15 15 9 16 16 14 18 18 6 13 13 14 20 20 13 24 24 17 25 25 19 26 26 19 27 27 3 11 11 17 28 28 5 13 13 22 29 30 29 30 30 31 32 33 32 33 33 116.0111 107.4952 108.6236 124.5731 126.8033 109.4361 119.349 131.2149 108.6307 121.7382 129.6311 106.4145 132.0906 121.4949 106.8952 131.4195 121.6853 116.1125 117.8524 126.0351 117.3059 130.6524 112.0417 121.8491 122.84 115.3109 123.6854 119.0659 117.2487 116.7063 120.6314 122.6624 116.8599 121.7371 121.403 121.7934 118.9659 119.2407 122.9861 113.3339 123.6799 121.4602 119.1702 119.3697 121.0428 114.8175 124.1396 106.6206 108.2329 108.259 112.6907 112.6921 108.1686 109.4798 110.9675 110.986 108.4188 108.4244 108.4893 -DE/DX = 0.0011|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0009|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001 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 21 21 18 18 18 34 34 9 9 12 12 8 8 12 12 8 8 9 9 10 10 23 23 8 8 23 23 6 6 7 7 6 6 15 15 6 6 10 10 7 7 9 9 8 8 18 18 8 8 14 14 1 1 6 6 12 12 20 20 12 12 14 14 9 9 25 25 10 10 26 26 15 15 27 27 2 2 2 29 29 29 30 30 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 18 18 21 21 21 20 20 8 8 8 8 9 9 9 9 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 15 15 15 15 16 16 16 16 14 14 14 14 18 18 18 18 13 13 13 13 14 14 14 14 20 20 20 20 17 17 17 17 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 3 11 22 29 30 5 13 7 11 7 11 10 15 10 15 1 13 1 13 6 11 6 11 9 16 9 16 14 18 14 18 7 16 7 16 17 25 17 25 19 26 19 26 13 24 13 24 2 3 2 3 14 20 14 20 11 24 11 24 4 5 4 5 19 27 19 27 17 28 17 28 16 28 16 28 31 32 33 31 32 33 31 32 0.0051 -180.0655 179.8821 -58.6387 58.3868 -0.0136 180.0197 0.002 179.9824 -179.9802 0.0003 -0.0075 179.9912 179.9741 -0.0272 -179.9663 0.0234 0.0549 -179.9554 0.0046 -179.9738 -180.0118 0.0098 -0.0092 179.9876 180.0098 0.0066 -0.0125 179.9976 179.9634 -0.0265 0.0101 -179.9871 -179.9888 0.014 179.9881 -0.0119 -0.0134 179.9866 -179.9979 0.0067 -0.0015 -179.9969 -0.001 -179.9965 179.9879 -0.0076 180.0205 -0.0507 0.0317 -180.0394 179.9519 -0.0399 -0.036 179.9722 0.0273 -179.9771 -179.9803 0.0152 -0.0596 179.9749 179.9481 -0.0174 0.0011 179.9948 180.0011 -0.0052 -0.0108 179.9988 179.9846 -0.0057 0.0113 -179.9983 -179.9824 0.008 180.0697 -60.2961 60.417 61.4676 -178.8982 -58.1851 -61.2953 58.3389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1708999999998 AuxInfo=1/0/N:22,21,19,17,16,15,14,11,13,10,9,8,12,20,18,7,6,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,20.1,21.1/rA:34O1OO1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s7s9;s8;s1s6;s12;s11s13;s9;s10;s15;s2s3s11;s16s17;s4s5s13;s2;s21;s7;s14;s15;s16;s17;s19;s21;s21;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.309428 0.000000 6.338781 2.263315 0.000000 2.586969 6.304532 7.198519 0.000000 4.216042 4.926731 6.426895 2.236331 0.000000 2.278323 4.798633 4.260428 4.178109 4.840716 0.000000 4.556176 4.339719 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0.23299 0.51579 0.24623 0.51643 0.24763 0.51394 0.25750 0.51388 0.25759 0.51079 0.27592 0.50959 0.25460 0.50970 0.25461 0.47165 0.15077 -1.4418 -4.8957 -0.0413 5.1037 -107.5129 -122.2850 -127.3767 -2.0678 -0.4800 0.4364 11.5453 -3.2268 -8.3185 -2.0678 -0.4800 0.4364 -56.9813 34.1795 23.1694 -11.3888 -87.0553 7.2898 10.1847 7.7482 8.1418 2.3510 -5511.7349 -2957.9571 -147.4506 -202.6559 56.8019 217.7281 -26.9310 86.9342 -28.9986 -1554.7659 -1137.9787 -597.5986 4.5225 29.7171 8.3969 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 0 288.1708999999998 AuxInfo=1/0/N:22,21,19,17,16,15,14,11,13,10,9,8,12,20,18,7,6,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,20.1,21.1/rA:34O1OO1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s7s9;s8;s1s6;s12;s11s13;s9;s10;s15;s2s3s11;s16s17;s4s5s13;s2;s21;s7;s14;s15;s16;s17;s19;s21;s21;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.441994 0.000000 6.400337 2.340223 0.000000 2.768613 6.427291 7.330110 0.000000 4.365521 4.891992 6.422223 2.315551 0.000000 2.339388 4.830202 4.225240 4.328825 4.869673 0.000000 4.568534 4.361228 2.729706 6.412989 6.424736 2.242158 0.000000 3.630385 3.679023 2.839074 5.126245 5.052115 1.386166 1.374284 0.000000 2.907867 5.959308 4.870136 5.408029 6.238578 1.423974 2.280438 2.282513 0.000000 4.275210 5.714147 4.124984 6.593431 7.072542 2.285801 1.408352 2.271605 1.430393 0.000000 4.220150 2.383141 2.416694 4.914731 4.219982 2.447257 2.524585 1.415423 3.633647 3.658796 0.000000 1.258664 5.187537 5.208050 2.866592 3.757214 1.477324 3.665816 2.535358 2.594356 3.726847 2.969079 0.000000 2.477288 4.259364 4.907763 2.428345 2.430154 2.440622 4.178012 2.822408 3.813365 4.671340 2.491074 1.465866 0.000000 3.716214 2.849918 3.727268 3.689073 2.805940 2.769377 3.731884 2.402650 4.175407 4.620759 1.415994 2.513124 1.409455 0.000000 2.986872 7.329838 6.269255 5.742201 7.011172 2.588268 3.623075 3.669124 1.408233 2.476652 4.972897 3.255860 4.676365 5.325253 0.000000 5.371780 6.918484 5.065465 7.863397 8.464779 3.630226 2.565372 3.652647 2.477166 1.406181 5.007046 5.012022 6.051565 6.023047 2.904691 0.000000 4.386862 8.287085 6.902551 7.149876 8.401383 3.790883 4.172907 4.621215 2.402534 2.791302 6.011702 4.644655 6.035336 6.560006 1.413966 2.473503 0.000000 5.678845 1.387527 1.274869 6.242376 5.175829 3.757769 2.985532 2.466715 4.732454 4.358242 1.464410 4.431508 3.861894 2.566953 6.130722 5.535312 6.996418 0.000000 5.387258 8.114388 6.402724 8.079426 9.035034 4.190821 3.772111 4.617335 2.796483 2.402383 6.027939 5.357535 6.608744 6.851359 2.477920 1.413513 1.422009 6.751365 0.000000 3.105234 5.072055 6.166896 1.396227 1.262604 3.851719 5.662271 4.301771 5.152170 6.120441 3.789958 2.591670 1.485398 2.446042 5.817991 7.481829 7.221372 5.009211 7.938023 0.000000 7.909370 1.497059 2.752021 7.897031 6.234107 6.170574 5.312206 4.912324 7.178755 6.716767 3.757961 6.651464 5.756418 4.346975 8.577825 7.777301 9.416918 2.447104 9.072420 6.526740 0.000000 8.706558 2.423293 4.242664 8.216851 6.249466 7.241733 6.683017 6.099447 8.381143 8.069361 4.796300 7.473945 6.359833 5.000137 9.753075 9.199911 10.695555 3.714077 10.455046 6.820710 1.524872 0.000000 5.543851 4.076552 2.038816 7.205955 6.949867 3.204634 1.028084 2.081008 3.293250 2.224504 2.787750 4.565023 4.867800 4.160012 4.600767 3.029096 5.007504 2.705870 4.384773 6.326976 4.773007 6.231905 0.000000 4.608815 2.537714 4.086776 3.958024 2.397461 3.863805 4.664877 3.401631 5.268957 5.658653 2.170024 3.482117 2.144133 1.094556 6.412783 7.051668 7.654533 2.818427 7.927049 2.572360 3.961949 4.304060 4.943872 0.000000 2.390414 7.748200 6.971558 5.131471 6.695614 2.920776 4.455191 4.212277 2.176552 3.465190 5.365294 3.065214 4.530224 5.436031 1.090549 3.995132 2.202950 6.659628 3.477781 5.450414 9.086907 10.153005 5.469764 6.482293 0.000000 6.383646 7.075889 4.992011 8.780753 9.194262 4.472937 2.916114 4.205780 3.475885 2.189262 5.440436 5.914395 6.824702 6.607726 3.998760 1.094071 3.469635 5.694448 2.192399 8.289447 7.744008 9.225597 3.008136 7.574562 5.089201 0.000000 4.908290 9.337727 7.995999 7.662719 9.124079 4.725366 5.266301 5.661106 3.398671 3.885841 7.031770 5.388290 6.829383 7.482787 2.167285 3.454015 1.094764 8.064904 2.177501 7.904061 10.493712 11.753091 6.099727 8.573311 2.533014 4.361014 0.000000 6.421552 9.067168 7.229434 9.139818 10.129837 5.284288 4.705942 5.655092 3.891262 3.399475 7.055541 6.444670 7.703758 7.926894 3.458379 2.169313 2.179114 7.689278 1.095019 9.028713 9.946542 11.366503 5.190848 8.996510 4.372417 2.517401 2.493822 0.000000 8.222134 2.120723 2.690801 8.392669 6.834746 6.368844 5.296169 5.068870 7.268523 6.687570 4.064546 6.973715 6.192323 4.808694 8.666966 7.654933 9.418502 2.702426 8.981136 7.050618 1.105029 2.201441 4.661249 4.542546 9.241445 7.535870 10.501386 9.805769 0.000000 8.223382 2.121056 2.687769 8.394539 6.837346 6.368814 5.294149 5.068196 7.267761 6.685703 4.064524 6.974697 6.193794 4.809981 8.666399 7.652382 9.417228 2.701018 8.978978 7.052732 1.105023 2.201454 4.658183 4.544497 9.241532 7.532585 10.500280 9.803243 1.789879 0.000000 9.771742 3.394604 4.878814 9.321473 7.334571 8.220798 7.473379 7.019910 9.299093 8.877420 5.775682 8.530747 7.449899 6.078158 10.688409 9.929926 11.566371 4.574526 11.232681 7.925419 2.161246 1.105287 6.914145 5.407577 11.140663 9.855893 12.638461 12.098374 2.547835 2.546752 0.000000 8.594139 2.677171 4.666537 7.916736 5.883400 7.289557 6.933048 6.237618 8.487482 8.284408 4.896435 7.392859 6.207310 4.914410 9.827001 9.464798 10.829575 3.991801 10.672638 6.536550 2.178695 1.103348 6.571084 4.128146 10.159256 9.558981 11.866151 11.613364 3.115252 2.549871 1.791555 0.000000 8.595148 2.678453 4.668939 7.917289 5.883017 7.291416 6.935788 6.239764 8.489765 8.287195 4.898234 7.394092 6.208189 4.915411 9.829203 9.467933 10.832186 3.994035 10.675676 6.536818 2.178916 1.103332 6.574134 4.128487 10.161064 9.562373 11.868685 11.616600 2.549185 3.115427 1.791606 1.790764 0.000000 3.730858 6.977076 8.097852 0.997115 2.350725 5.309754 7.355458 6.042852 6.405118 7.581835 5.701798 3.856436 3.265919 4.387103 6.715251 8.859023 8.117717 6.952567 9.070424 1.944415 8.404664 8.560330 8.114082 4.445931 6.060669 9.770333 8.593352 10.126934 8.942017 8.944156 9.654823 8.198561 8.198815 0.000000 0.3497536 0.2097889 0.1313531 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= 232 233 233 233 233 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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= 12246 NPrTT= 64044 LenC2= 10397 LenP2D= 33253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.80D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 233 233 233 233 233 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1062.67078697134 -1061.77186444703 0.898922524308 -1062.62976276659 -0.857898319559 -1063.04537231578 -0.415609549186 -1063.10092959848 -0.055557282703 -1063.15472525809 -0.053795659616 -1063.15910815260 -0.004382894502 -1063.15988596312 -0.000777810524 -1063.16001913502 -0.000133171904 -1063.16003888785 -0.000019752821 -1063.16014122145 -0.000102333602 -1063.16014319608 -0.000001974634 -1063.16014146869 0.000001727392 -1063.16014392132 -0.000002452633 -1063.16014398491 -0.000000063586 -1063.16014398875 -0.000000003841 -1063.16014398890 -0.000000000155 -1063.16014398890 0.000000000005 -1063.16014398896 -0.000000000066 -1063.16014399 19 1.059227716609e+03 -5.948424826848e+03 2.094363609744e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 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. -5.67236265e-01 -1.92611462e+00 -1.62474916e-02 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 8 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 1 1 -0.057161810 0.062358046 0.002553691 0.010242454 0.013424483 -0.000032071 -0.030142735 -0.063554272 -0.000223345 -0.021533206 0.020186421 0.000900088 0.071705703 0.001024979 -0.001919756 0.011335048 -0.030258270 -0.000728322 -0.014259199 0.016592268 0.000562689 -0.004528700 0.000531689 0.000152911 0.013185758 -0.002416276 -0.000396643 0.014301329 0.006550677 -0.000251484 -0.005997295 -0.005011246 0.000063100 0.030310284 -0.064984995 -0.001890877 0.001796250 0.007590556 0.000067387 0.010015900 -0.002599945 -0.000325507 0.006381763 0.016989282 0.000093628 0.009212671 -0.008172848 -0.000395668 -0.013905641 -0.001156490 0.000353505 0.012487842 0.048142081 0.000481788 -0.014392996 -0.001022098 0.000359811 -0.041647017 0.001849376 0.001161602 -0.000607253 0.003436133 0.000015850 0.010085884 0.000625559 -0.000286314 0.006093434 0.003126001 -0.000092821 -0.007506108 0.001107172 0.000216061 -0.000038174 -0.002132877 -0.000019357 -0.000285098 -0.004556731 -0.000048799 -0.001805828 0.001079677 0.000070735 -0.001954907 -0.001537430 0.000025662 0.002161088 -0.003545943 -0.001072923 0.002200685 -0.003518443 0.000852471 0.003530924 -0.004433491 -0.000160001 -0.001439168 -0.000053455 -0.003539785 -0.001199731 -0.000104961 0.003629389 0.003357847 -0.005554632 -0.000176696 0.071705703 0.017504128 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1063.17917911966 -1063.17956589371 -0.000386774050 -1063.17932998238 0.000235911332 -1063.17964844333 -0.000318460945 -1063.17966171683 -0.000013273497 -1063.17983929292 -0.000177576092 -1063.17983899509 0.000000297832 -1063.17983866790 0.000000327187 -1063.17984174063 -0.000003072731 -1063.17984192003 -0.000000179404 -1063.17984192480 -0.000000004767 -1063.17984192478 0.000000000022 -1063.17984192482 -0.000000000042 -1063.17984192483 -0.000000000005 -1063.17984192 14 1.058312471437e+03 -5.917242309819e+03 2.079235540481e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 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 O O O O O O O O O O O O O O O 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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0.97935 0.03231 0.08099 0.19598 1.17421 0.81436 0.72598 0.68417 0.86224 0.92100 0.93873 0.12113 0.19482 0.23233 0.46210 0.15321 0.50266 0.18156 0.50542 0.18560 0.51265 0.23846 0.51406 0.24999 0.51450 0.25110 0.51302 0.25698 0.51300 0.25697 0.50704 0.28053 0.50816 0.25748 0.50818 0.25746 0.47416 0.14858 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 O 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 H H -0.208203 -0.272459 -0.328683 -0.392116 -0.276454 -0.307247 -0.426739 0.279101 0.246278 0.244998 0.083163 0.098674 0.044363 -0.307500 -0.344900 -0.368808 -0.221585 0.205073 -0.207152 0.104666 -0.222611 -0.668984 0.384686 0.315779 0.308982 0.248894 0.235943 0.234399 0.230004 0.230033 0.212429 0.234356 0.234360 0.377262 0.00000 -4.03368675e-01 -2.05534655e+00 -2.40149892e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0253 -5.2242 -0.0610 5.3242 -106.3299 -123.4848 -127.9602 -1.5343 -0.5396 0.4340 12.9284 -4.2265 -8.7020 -1.5343 -0.5396 0.4340 -48.2709 23.1836 22.9858 3.7738 -97.3167 6.9324 12.0147 5.1324 7.6321 2.7107 -5515.1758 -3070.7076 -148.7339 -218.8566 55.5700 259.0276 -28.5016 87.9635 -29.9537 -1551.1385 -1150.2173 -620.3721 6.0743 28.8986 10.9055 0 -1063.1798419 3.494E-9 5.8E-4 9.6119741,-3.1422846,-6.4696894,-1.1407326,-0.4011509,0.3226723 C01 [X(C15H12N2O5)] -0.4033687 -2.0553465 -0.024015 @ 0.000417144 0.000346085 -0.000007403 -0.001493964 -0.001170957 -0.000025478 0.000492897 0.000290464 -0.000070741 0.000775003 -0.000484896 -0.000018983 -0.001133902 -0.000052742 0.000054726 0.000017297 0.003571982 0.000061248 -0.000280605 -0.000146485 -0.000004661 0.000629306 -0.000633015 -0.000039187 -0.000843314 -0.000448903 0.000011108 -0.000193543 0.000160615 0.000013934 -0.000238517 -0.000366263 -0.000038355 -0.000642957 -0.002805529 -0.000013385 0.000815271 0.000895256 0.000004884 0.000057776 0.000306879 -0.000010636 0.000022253 -0.000574497 -0.000008391 -0.000246897 0.000295454 0.000009642 0.000058991 -0.000213344 -0.000003155 0.000742187 0.000920490 0.000156098 0.000180108 0.000226514 0.000000289 -0.000147767 -0.000059732 -0.000049233 0.000562720 0.000006882 0.000008590 -0.000343006 -0.000256386 -0.000011765 0.000559792 -0.000204837 -0.000008901 0.000090371 -0.000048188 -0.000001325 0.000089177 0.000019076 -0.000004399 0.000051918 0.000183506 0.000002117 0.000002241 -0.000053500 -0.000001340 -0.000006427 0.000079079 0.000001591 -0.000035060 0.000171530 0.000025675 -0.000037347 0.000186311 -0.000036144 0.000181353 0.000170945 0.000007281 0.000040927 -0.000040385 0.000185954 0.000017209 -0.000023695 -0.000189064 -0.000160633 -0.000247715 -0.000000589 288.1708999999998 AuxInfo=1/0/N:22,21,19,17,16,15,14,11,13,10,9,8,12,20,18,7,6,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,20.1,21.1/rA:34O1OO1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s7s9;s8;s1s6;s12;s11s13;s9;s10;s15;s2s3s11;s16s17;s4s5s13;s2;s21;s7;s14;s15;s16;s17;s19;s21;s21;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000189915 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H12N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.1708999999998 0 1 AuxInfo=1/0/N:22,21,19,17,16,15,14,11,13,10,9,8,12,20,18,7,6,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,20.1,21.1/rA:34O1OO1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s7s9;s8;s1s6;s12;s11s13;s9;s10;s15;s2s3s11;s16s17;s4s5s13;s2;s21;s7;s14;s15;s16;s17;s19;s21;s21;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18625.inp" -scrdir="/scratch/" chk=000189915-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 000189915 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 16 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 1 1 15.9949146 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 1.0078250 1.0078250 0 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 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 (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| 0.003583 0.000582 0.016902 0.003704 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.351542e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1716.5144775188 244 576 244 78 78 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 34 34 34 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 0 288.1708999999998 AuxInfo=1/0/N:22,21,19,17,16,15,14,11,13,10,9,8,12,20,18,7,6,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,20.1,21.1/rA:34O1OO1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s7s9;s8;s1s6;s12;s11s13;s9;s10;s15;s2s3s11;s16s17;s4s5s13;s2;s21;s7;s14;s15;s16;s17;s19;s21;s21;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.441993 0.000000 6.400338 2.340223 0.000000 2.768613 6.427291 7.330110 0.000000 4.365521 4.891992 6.422223 2.315551 0.000000 2.339388 4.830202 4.225241 4.328825 4.869673 0.000000 4.568534 4.361227 2.729706 6.412988 6.424735 2.242158 0.000000 3.630384 3.679023 2.839075 5.126244 5.052115 1.386166 1.374283 0.000000 2.907867 5.959308 4.870136 5.408029 6.238578 1.423974 2.280437 2.282512 0.000000 4.275210 5.714147 4.124984 6.593431 7.072542 2.285801 1.408352 2.271605 1.430394 0.000000 4.220150 2.383141 2.416695 4.914731 4.219981 2.447258 2.524584 1.415423 3.633647 3.658796 0.000000 1.258664 5.187537 5.208050 2.866592 3.757214 1.477323 3.665815 2.535357 2.594355 3.726847 2.969078 0.000000 2.477289 4.259364 4.907764 2.428344 2.430153 2.440623 4.178012 2.822408 3.813365 4.671341 2.491074 1.465866 0.000000 3.716214 2.849918 3.727269 3.689073 2.805939 2.769378 3.731883 2.402650 4.175407 4.620759 1.415994 2.513123 1.409454 0.000000 2.986873 7.329838 6.269255 5.742201 7.011172 2.588268 3.623075 3.669124 1.408233 2.476652 4.972898 3.255861 4.676366 5.325253 0.000000 5.371780 6.918483 5.065465 7.863397 8.464778 3.630226 2.565372 3.652647 2.477166 1.406180 5.007046 5.012021 6.051566 6.023047 2.904691 0.000000 4.386862 8.287086 6.902552 7.149876 8.401383 3.790883 4.172907 4.621216 2.402535 2.791303 6.011703 4.644655 6.035337 6.560007 1.413965 2.473504 0.000000 5.678845 1.387527 1.274869 6.242376 5.175829 3.757769 2.985531 2.466715 4.732453 4.358242 1.464410 4.431508 3.861895 2.566954 6.130722 5.535311 6.996419 0.000000 5.387259 8.114387 6.402724 8.079426 9.035034 4.190821 3.772112 4.617336 2.796483 2.402384 6.027939 5.357535 6.608745 6.851360 2.477920 1.413513 1.422010 6.751365 0.000000 3.105233 5.072055 6.166896 1.396226 1.262604 3.851719 5.662270 4.301771 5.152170 6.120441 3.789958 2.591670 1.485398 2.446042 5.817992 7.481828 7.221372 5.009211 7.938023 0.000000 7.909370 1.497059 2.752020 7.897031 6.234107 6.170574 5.312206 4.912324 7.178755 6.716766 3.757962 6.651463 5.756418 4.346976 8.577825 7.777300 9.416919 2.447104 9.072420 6.526739 0.000000 8.706557 2.423293 4.242663 8.216850 6.249465 7.241733 6.683017 6.099447 8.381143 8.069361 4.796300 7.473944 6.359833 5.000136 9.753075 9.199910 10.695555 3.714077 10.455046 6.820710 1.524872 0.000000 5.543851 4.076552 2.038816 7.205954 6.949867 3.204634 1.028084 2.081009 3.293250 2.224504 2.787750 4.565022 4.867800 4.160013 4.600766 3.029096 5.007505 2.705870 4.384773 6.326976 4.773008 6.231905 0.000000 4.608815 2.537714 4.086776 3.958023 2.397460 3.863805 4.664877 3.401631 5.268956 5.658653 2.170024 3.482117 2.144132 1.094556 6.412783 7.051668 7.654534 2.818427 7.927049 2.572360 3.961949 4.304060 4.943872 0.000000 2.390414 7.748199 6.971558 5.131471 6.695614 2.920775 4.455190 4.212276 2.176552 3.465189 5.365294 3.065214 4.530224 5.436031 1.090549 3.995131 2.202950 6.659627 3.477781 5.450414 9.086906 10.153005 5.469764 6.482293 0.000000 6.383646 7.075889 4.992011 8.780753 9.194262 4.472937 2.916115 4.205781 3.475886 2.189262 5.440436 5.914395 6.824703 6.607726 3.998760 1.094071 3.469636 5.694448 2.192399 8.289447 7.744009 9.225597 3.008136 7.574563 5.089201 0.000000 4.908291 9.337728 7.996000 7.662719 9.124079 4.725366 5.266302 5.661106 3.398671 3.885842 7.031771 5.388290 6.829384 7.482787 2.167285 3.454016 1.094764 8.064904 2.177502 7.904061 10.493712 11.753091 6.099727 8.573311 2.533014 4.361014 0.000000 6.421552 9.067168 7.229433 9.139818 10.129836 5.284288 4.705942 5.655092 3.891262 3.399475 7.055541 6.444669 7.703759 7.926894 3.458378 2.169313 2.179114 7.689278 1.095019 9.028713 9.946541 11.366502 5.190847 8.996510 4.372417 2.517400 2.493823 0.000000 8.222135 2.120723 2.690800 8.392669 6.834746 6.368845 5.296168 5.068870 7.268523 6.687570 4.064547 6.973715 6.192324 4.808694 8.666966 7.654932 9.418503 2.702426 8.981135 7.050618 1.105029 2.201442 4.661250 4.542546 9.241444 7.535870 10.501387 9.805768 0.000000 8.223382 2.121056 2.687769 8.394538 6.837345 6.368814 5.294149 5.068196 7.267760 6.685703 4.064524 6.974696 6.193793 4.809981 8.666399 7.652381 9.417228 2.701018 8.978978 7.052731 1.105023 2.201454 4.658183 4.544497 9.241531 7.532585 10.500281 9.803242 1.789878 0.000000 9.771742 3.394604 4.878813 9.321473 7.334571 8.220799 7.473379 7.019911 9.299093 8.877419 5.775682 8.530747 7.449899 6.078158 10.688409 9.929926 11.566371 4.574527 11.232681 7.925419 2.161246 1.105287 6.914146 5.407577 11.140663 9.855893 12.638461 12.098374 2.547835 2.546752 0.000000 8.594139 2.677172 4.666537 7.916736 5.883400 7.289558 6.933048 6.237618 8.487482 8.284408 4.896435 7.392859 6.207310 4.914410 9.827002 9.464798 10.829576 3.991802 10.672638 6.536550 2.178696 1.103347 6.571084 4.128146 10.159256 9.558982 11.866152 11.613364 3.115252 2.549870 1.791555 0.000000 8.595148 2.678452 4.668938 7.917288 5.883016 7.291416 6.935787 6.239764 8.489765 8.287194 4.898234 7.394091 6.208188 4.915411 9.829203 9.467932 10.832186 3.994034 10.675675 6.536817 2.178916 1.103332 6.574134 4.128486 10.161063 9.562373 11.868685 11.616599 2.549186 3.115427 1.791606 1.790764 0.000000 3.730857 6.977076 8.097852 0.997115 2.350724 5.309754 7.355457 6.042851 6.405118 7.581835 5.701798 3.856437 3.265919 4.387103 6.715252 8.859022 8.117717 6.952567 9.070424 1.944415 8.404664 8.560329 8.114082 4.445930 6.060670 9.770333 8.593352 10.126934 8.942017 8.944155 9.654823 8.198561 8.198814 0.000000 C15H12N2O5 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 0 288.1708999999998 AuxInfo=1/0/N:22,21,19,17,16,15,14,11,13,10,9,8,12,20,18,7,6,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,20.1,21.1/rA:34O1OO1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s7s9;s8;s1s6;s12;s11s13;s9;s10;s15;s2s3s11;s16s17;s4s5s13;s2;s21;s7;s14;s15;s16;s17;s19;s21;s21;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3497536 0.2097889 0.1313531 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= 12246 NPrTT= 64044 LenC2= 10397 LenP2D= 33253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.80D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 233 233 233 233 233 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1062.69252668730 -1061.65215785913 1.040368828166 -1062.55810194325 -0.905944084115 -1063.03942346546 -0.481321522211 -1063.07008265957 -0.030659194113 -1063.17010296813 -0.100020308557 -1063.17829317524 -0.008190207114 -1063.17956416197 -0.001270986731 -1063.17983475644 -0.000270594469 -1063.17987164137 -0.000036884931 -1063.17987631283 -0.000004671460 -1063.17990074188 -0.000024429050 -1063.17990254322 -0.000001801336 -1063.17990121448 0.000001328739 -1063.17990341598 -0.000002201494 -1063.17990351783 -0.000000101860 -1063.17990352139 -0.000000003554 -1063.17990352163 -0.000000000237 -1063.17990352173 -0.000000000100 -1063.17990352176 -0.000000000029 -1063.17990352 20 1.058312095849e+03 -5.917241379713e+03 2.079234902823e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200554 IEndB= 200554 NGot= 402653184 MDV= 402529051 LenX= 402529051 LenY= 402469074 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652596 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= 740000000 NMat= 105 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= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 8.16D+02 2.19D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 3.57D+02 4.22D+00. 102 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 1.42D+00 1.23D-01. 102 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 1.11D-03 3.49D-03. 88 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 2.43D-07 4.86D-05. 24 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 2.90D-11 6.40D-07. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 3.57D-15 4.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 522 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.268 13.975 255.571 0.008 0.015 82.551 595.480 -4.588 565.176 -0.005 0.074 126.846 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3598.200S 2017-10-24T00:47:24.000+02:00 -18.81577 -18.79786 -18.77131 -18.75077 -18.75030 -14.09421 -14.08200 -10.04375 -10.03012 -10.02665 -10.02650 -9.98151 -9.97654 -9.96545 -9.94501 -9.94272 -9.93708 -9.93621 -9.93119 -9.92936 -9.92637 -9.90084 -1.01707 -1.00556 -0.99756 -0.95649 -0.93781 -0.92035 -0.87011 -0.81200 -0.77935 -0.72902 -0.71446 -0.70411 -0.69175 -0.64481 -0.61391 -0.61275 -0.59728 -0.56803 -0.55856 -0.53153 -0.51031 -0.50416 -0.49718 -0.48020 -0.46778 -0.45790 -0.44262 -0.42720 -0.42333 -0.42095 -0.41555 -0.40567 -0.39896 -0.39420 -0.38884 -0.37946 -0.36553 -0.36441 -0.35821 -0.35329 -0.34749 -0.34156 -0.33575 -0.32668 -0.32553 -0.31133 -0.30390 -0.29561 -0.26701 -0.26177 -0.24736 -0.24388 -0.23823 -0.22466 -0.22043 -0.20185 -0.09801 -0.08501 -0.06319 -0.04423 -0.02758 0.02410 0.04171 0.05197 0.05982 0.07552 0.08127 0.08395 0.09678 0.10132 0.10295 0.11290 0.12045 0.12607 0.12855 0.14771 0.15242 0.15300 0.15773 0.15797 0.16630 0.17306 0.18205 0.18241 0.18720 0.19068 0.20091 0.21280 0.21298 0.21703 0.23564 0.24559 0.24648 0.25162 0.26027 0.26134 0.26539 0.27281 0.28016 0.28122 0.28432 0.29379 0.29755 0.29979 0.30986 0.32013 0.32092 0.33591 0.34096 0.34265 0.35049 0.35761 0.36028 0.36511 0.36836 0.37005 0.37556 0.37786 0.38610 0.39409 0.40829 0.41490 0.43230 0.43280 0.43393 0.44659 0.45477 0.46579 0.47005 0.47428 0.49005 0.49607 0.50226 0.51094 0.52092 0.55026 0.56191 0.57492 0.58267 0.59191 0.59904 0.61892 0.62117 0.63635 0.64706 0.66004 0.67346 0.67465 0.68098 0.71515 0.71656 0.74566 0.75009 0.77164 0.78903 0.79276 0.81392 0.81801 0.83385 0.83413 0.85001 0.86123 0.87396 0.88669 0.90071 0.91628 0.92564 0.93152 0.95640 0.96942 0.99086 0.99547 1.01983 1.04379 1.04950 1.05890 1.06163 1.07346 1.07566 1.09885 1.11274 1.12254 1.12782 1.15103 1.16273 1.18726 1.21334 1.23095 1.26027 1.26941 1.32902 1.37456 1.43235 1.44992 1.53811 1.60031 1.66974 1.72113 1.74464 1.77073 22.24053 22.36254 22.44749 22.48622 22.51734 22.53448 22.55958 22.57598 22.60999 22.61825 22.62380 22.65250 22.69293 22.74731 22.75566 31.45625 31.52652 41.47696 41.51117 41.54497 41.55711 41.56684 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 O 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 H H -0.208174 -0.272449 -0.328633 -0.392093 -0.276454 -0.307199 -0.426732 0.279117 0.246364 0.244967 0.082915 0.098700 0.044405 -0.307319 -0.344976 -0.368848 -0.221584 0.205023 -0.207144 0.104629 -0.222602 -0.668929 0.384632 0.315774 0.308989 0.248890 0.235946 0.234392 0.230003 0.230037 0.212405 0.234341 0.234347 0.377259 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 O O O O O N N C C C C C C C C C C C C C C C -0.208174 -0.272449 -0.328633 -0.014834 -0.276454 -0.307199 -0.042100 0.279117 0.246364 0.244967 0.082915 0.098700 0.044405 0.008455 -0.035986 -0.119958 0.014362 0.205023 0.027248 0.104629 0.237438 0.012164 0.00000 -2.21900579e-01 -2.08291405e+00 -1.35105135e-03 3.14268115e+02 1.39752802e+01 2.55571301e+02 7.90485170e-03 1.51215328e-02 8.25510545e+01 -0.0009 -0.0003 0.0004 4.8433 7.9742 10.8238 28.5361 44.7943 54.9909 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.4510 44.7573 54.9816 64.2388 71.2941 104.8271 118.8481 131.1538 131.8957 174.8821 185.1949 253.4952 261.1285 275.3844 278.8088 301.3136 311.0932 350.8652 359.0568 366.5141 393.0449 423.8325 436.0125 514.9407 515.2335 568.9629 573.0787 600.9569 611.0573 628.7358 670.7308 695.9041 696.7038 699.7949 742.8519 753.0250 758.6883 763.8310 779.6142 794.6099 798.3844 802.6736 815.0591 855.0259 872.3929 909.6140 955.3239 988.9345 993.1969 1009.7357 1017.3103 1039.1857 1045.2054 1101.3743 1113.4026 1117.5709 1135.6076 1157.1133 1169.4671 1177.1230 1232.4939 1248.1029 1262.1672 1270.4206 1296.5593 1334.9280 1344.8876 1362.6860 1385.4495 1402.7661 1412.1772 1415.2786 1454.5912 1463.3887 1473.2834 1476.2926 1486.6356 1539.6960 1571.8958 1594.6788 1609.3893 1610.5501 1632.0191 1652.1027 2996.1536 3010.2218 3069.4551 3093.5564 3109.1186 3142.8234 3157.6591 3166.8654 3172.3697 3209.8537 3457.3489 3496.2052 3.0253 9.3804 10.0753 2.8614 4.2816 5.9718 6.2387 4.0048 6.6062 4.4252 5.4498 1.2611 6.8910 5.8125 5.3404 9.1410 5.7134 6.1573 8.7794 8.7531 4.5497 8.0800 3.1689 4.4892 6.0966 5.8880 3.3500 1.3985 6.7169 6.3993 7.1213 5.2033 5.8183 8.1117 2.9883 3.5267 7.4734 1.4197 3.2377 1.9564 1.1317 5.5113 4.1738 5.4400 1.3775 6.6416 1.3648 1.3900 1.3051 2.2435 2.5046 5.6584 3.3231 3.8952 2.1986 1.6449 1.4566 2.1271 1.1737 1.6301 3.0138 1.1363 2.2915 2.3346 1.9088 2.1332 3.4220 2.8819 3.1297 1.3518 4.5663 6.0228 3.2548 1.0399 1.0631 3.2501 1.0734 7.4645 9.3996 6.9141 8.4596 8.3934 7.5374 10.4530 1.0358 1.0580 1.1069 1.0986 1.1028 1.0866 1.0922 1.0916 1.0987 1.0960 1.0825 1.0636 0.0014 0.0111 0.0179 0.0070 0.0128 0.0387 0.0519 0.0406 0.0677 0.0797 0.1101 0.0477 0.2768 0.2597 0.2446 0.4890 0.3258 0.4466 0.6669 0.6928 0.4141 0.8552 0.3549 0.7013 0.9536 1.1230 0.6482 0.2976 1.4777 1.4905 1.8876 1.4847 1.6640 2.3405 0.9716 1.1783 2.5345 0.4880 1.1594 0.7278 0.4250 2.0921 1.6336 2.3432 0.6177 3.2377 0.7339 0.8009 0.7585 1.3477 1.5272 3.6002 2.1390 2.7839 1.6058 1.2104 1.1068 1.6780 0.9457 1.3307 2.6973 1.0429 2.1508 2.2201 1.8906 2.2397 3.6467 3.1530 3.5394 1.5672 5.3653 7.1077 4.0575 1.3120 1.3596 4.1734 1.3977 10.4260 13.6838 10.3593 12.9099 12.8274 11.8283 16.8099 5.4785 5.6487 6.1445 6.1945 6.2806 6.3237 6.4165 6.4505 6.5149 6.6533 7.6240 7.6600 0.2117 3.4257 0.7857 0.5507 0.9379 0.3554 0.5492 2.8827 0.2614 2.2966 2.3904 0.1624 12.7048 14.0727 2.9722 0.2777 0.1652 3.5591 5.0449 7.4347 9.3033 8.7474 3.0177 7.3158 8.4849 66.4314 8.9892 101.3003 38.2380 10.9564 0.2168 19.6354 44.8361 0.6303 23.5832 0.0029 8.9055 55.2740 5.1172 169.7419 0.5989 2.6343 3.2474 9.6692 0.1829 43.0078 6.7101 10.5267 0.7832 8.0374 55.7633 78.7142 246.2120 264.1816 0.1343 29.2689 5.7030 401.0593 49.7280 47.9999 5.6557 0.0105 296.9960 21.3027 74.7034 32.1634 1.6893 121.0339 142.2816 7.4717 14.0253 5.0941 46.4313 12.6478 6.4228 7.3299 10.9016 90.2679 972.4763 24.8303 132.6731 35.2302 68.7518 573.0039 20.4269 21.8286 8.9510 28.9448 39.9787 2.5373 11.3549 6.9847 17.3124 4.3228 174.4882 36.9388 8 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 1 1 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 0.10 0.00 0.00 -0.09 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.33 0.00 0.00 -0.09 0.00 0.00 -0.07 0.00 0.00 0.10 0.00 0.00 -0.02 0.00 0.00 0.14 0.00 0.00 0.08 -0.17 -0.14 -0.16 0.17 0.14 -0.16 0.00 0.00 0.34 0.16 0.15 0.45 -0.16 -0.15 0.45 0.00 0.00 0.00 0.00 0.00 -0.24 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.59 0.00 0.00 -0.34 0.00 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.11 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 -0.07 0.00 0.00 0.08 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.07 0.00 0.00 -0.06 0.00 0.00 -0.13 0.00 0.00 0.14 0.00 0.00 -0.03 0.00 0.00 0.10 0.00 0.04 0.07 0.00 -0.04 0.07 0.00 0.00 0.05 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.00 0.60 0.00 0.00 -0.41 0.00 0.00 -0.07 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.49 0.00 0.00 -0.15 0.00 0.00 0.01 0.00 0.00 -0.09 0.00 0.00 -0.07 0.00 0.00 0.05 0.00 0.00 -0.08 0.00 0.00 -0.23 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.21 0.00 0.00 0.12 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 0.00 0.16 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.06 0.00 0.00 0.08 0.00 0.00 -0.15 0.00 0.00 0.31 0.00 0.00 0.15 0.00 0.00 0.38 -0.03 0.00 -0.04 0.03 0.00 -0.04 0.00 0.00 0.04 0.03 0.00 0.02 -0.03 0.00 0.02 0.00 0.00 0.18 0.00 0.00 -0.05 0.00 0.00 -0.09 0.00 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.13 0.00 0.00 0.11 0.00 0.00 0.02 0.00 0.00 0.07 0.00 0.00 0.09 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.05 0.00 0.00 -0.08 0.00 0.00 0.04 0.00 0.00 -0.12 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.25 0.00 0.00 0.05 0.00 0.00 0.15 0.00 0.00 0.04 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 0.00 -0.21 0.00 0.00 -0.10 -0.09 -0.23 -0.43 0.09 0.23 -0.44 0.00 0.00 -0.09 0.09 0.24 0.23 -0.08 -0.24 0.23 0.00 0.00 -0.02 -0.03 0.02 0.00 0.03 -0.04 0.00 -0.04 0.07 0.00 -0.10 0.05 0.00 -0.07 0.13 0.00 0.01 0.03 0.00 0.07 0.04 0.00 0.03 0.06 0.00 0.03 0.00 0.00 0.06 0.01 0.00 0.03 0.08 0.00 -0.02 0.04 0.00 -0.02 0.06 0.00 0.01 0.08 0.00 0.01 -0.04 0.00 0.09 -0.03 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