Gaussian 09 GINC-KIMIK2069 CBGUSER 000102175 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 266.1487999999998 0 1 AuxInfo=1/0/N:20,14,19,16,13,17,12,10,18,15,11,9,8,7,6,5,4,3,2,1/CRV:3.3,4.3,6.3,9.3,10.3,13.2,14.2,15.2/rA:35OOOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s5s10;s3s10;s1s12;s4s13;s5s7;s5s6;s6s15;s8s9s17;s7s8;s9;s10;s11;s12;s13;s14;s14;s2;s3;s16;s4;s19;s9;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24416.inp" -scrdir="/scratch/" chk=000102175.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000102175 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 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 16 17 19 20 20 20 11 13 10 27 12 28 14 30 11 15 16 16 17 15 19 18 19 18 20 32 11 12 21 22 13 23 14 24 25 26 17 29 18 31 33 34 35 1.4406 1.4465 1.413 0.9724 1.4276 0.9725 1.4169 0.9726 1.4611 1.367 1.3711 1.3167 1.3722 1.3415 1.3508 1.3549 1.3549 1.4057 1.4328 1.0137 1.5211 1.516 1.0962 1.0969 1.5254 1.0937 1.5223 1.0959 1.0939 1.0944 1.3858 1.0815 1.3913 1.0848 1.0948 1.0948 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 11 10 12 14 11 11 15 16 15 18 18 18 20 2 2 2 11 11 12 1 1 1 5 5 10 3 3 3 10 10 13 1 1 1 12 12 14 4 4 4 13 13 25 5 5 7 5 5 6 6 6 15 8 8 9 7 7 8 9 9 9 33 33 34 1 2 3 4 5 5 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 13 27 28 30 15 16 16 17 19 19 20 32 32 11 12 21 12 21 21 5 10 22 10 22 22 10 13 23 13 23 23 12 14 24 14 24 24 13 25 26 25 26 26 7 17 17 6 29 29 15 18 18 9 17 17 8 31 31 33 34 35 34 35 35 108.7985 108.0223 107.3376 107.5446 126.9335 126.1081 106.9584 104.8497 110.4644 117.5035 123.0553 117.7101 119.2345 111.8964 113.0544 108.6683 101.4763 111.3021 110.3443 109.7162 106.1611 107.68 114.0491 106.7795 112.2984 109.4715 108.8088 107.8392 102.3074 113.4168 114.8139 106.4289 108.3763 106.5754 112.9453 112.3314 109.8501 108.6695 108.3693 107.6786 111.1081 112.1113 108.7777 127.5243 105.244 127.2317 112.2153 122.6483 125.1354 110.7325 132.3955 116.8719 120.1946 119.0961 120.7093 128.8323 115.6524 115.5152 111.1086 111.1101 109.8703 108.9981 107.8178 107.8207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 13 13 13 11 11 11 27 27 27 28 28 28 30 30 30 15 15 15 16 16 16 11 11 16 16 11 11 15 15 17 17 16 16 19 19 15 15 19 19 18 18 20 20 32 32 18 18 18 32 32 32 2 2 2 12 12 12 21 21 21 2 2 2 11 11 11 21 21 21 3 3 3 10 10 10 23 23 23 1 1 1 12 12 12 24 24 24 5 5 7 7 6 6 15 15 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 11 11 11 13 13 13 10 10 10 12 12 12 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 17 17 15 15 19 19 18 18 19 19 18 18 18 18 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 5 10 22 12 14 24 11 12 21 10 13 23 13 25 26 1 10 22 1 10 22 7 17 7 17 6 29 6 29 5 29 15 18 5 17 8 31 9 17 7 31 8 17 8 17 33 34 35 33 34 35 1 5 22 1 5 22 1 5 22 3 13 23 3 13 23 3 13 23 1 14 24 1 14 24 1 14 24 4 25 26 4 25 26 4 25 26 6 18 6 18 8 9 8 9 -140.6037 -16.9232 103.5409 -7.4796 114.2721 -127.5509 -59.9663 53.8686 176.7304 -177.073 -66.018 59.1063 -58.9447 -179.7913 62.7035 -147.0859 93.9866 -30.6613 32.8866 -86.041 149.3111 0.029 -179.9736 -179.9477 0.0497 179.9704 0.3098 -0.0526 -179.7133 0.031 179.6817 0.002 179.9722 179.9872 -0.0098 0.0207 179.9941 179.9356 -0.0148 -0.0091 -179.9825 -0.0349 179.9147 -179.9557 -0.006 60.775 -60.765 -179.9973 -119.3054 119.1546 -0.0777 155.0472 -84.0255 37.6218 34.2326 155.1598 -83.1929 -83.1501 37.7771 159.4244 -42.1411 -157.428 78.3374 77.8572 -37.4297 -161.6643 -164.0671 80.646 -43.5887 -87.126 154.0745 29.1476 28.6425 -90.1571 144.916 151.9417 33.1422 -91.7847 61.8657 -178.9904 -57.0335 179.5283 -61.3278 60.6291 -54.2077 64.9362 -173.1069 -0.0331 179.9916 179.9644 -0.0109 -179.9453 0.1045 0.0234 -179.9267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 210 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 9823 LenP2D= 31834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.41D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00283 0.00484 0.00640 0.00845 0.00886 0.01260 0.01387 0.01417 0.01434 0.01508 0.01621 0.02026 0.02143 0.02223 0.02256 0.02285 0.02343 0.02354 0.02762 0.03229 0.03678 0.04068 0.04937 0.05032 0.05336 0.05391 0.05570 0.05809 0.05857 0.06172 0.06429 0.07063 0.07525 0.07731 0.07899 0.08556 0.10110 0.11582 0.13177 0.14012 0.15438 0.15744 0.15961 0.15969 0.16000 0.16003 0.16011 0.16015 0.16205 0.16770 0.17385 0.18232 0.20209 0.21981 0.22043 0.23477 0.23612 0.24463 0.25004 0.25022 0.25095 0.25388 0.26524 0.29528 0.29761 0.30326 0.32819 0.34047 0.34122 0.34179 0.34268 0.34277 0.34319 0.34397 0.34447 0.34607 0.35451 0.35768 0.35841 0.37559 0.40376 0.40942 0.41637 0.42830 0.44515 0.45093 0.45356 0.45539 0.46459 0.49922 0.50718 0.51694 0.52755 0.52831 0.52960 0.53159 0.54552 0.56340 0.60219 RFO step: Lambda=-7.41264065D-07. 1 2 3 0.00213659 0.00000354 0.00000000 0.00000245 0.00000062 0.00000062 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.80855 2.83638 2.72317 1.88199 2.78250 1.86597 2.75620 1.87801 2.73578 2.65538 2.66013 2.53910 2.66326 2.57613 2.58339 2.60254 2.58811 2.58453 2.77136 1.92897 2.94619 2.93186 2.08466 2.09049 2.91548 2.09277 2.90753 2.09035 2.08653 2.10401 2.67732 2.05461 2.70099 2.06771 2.08724 2.08736 2.08304 1.89723 1.86584 1.93909 1.87183 2.18103 2.24606 1.85602 1.81834 1.94561 2.06586 2.14724 2.03496 2.10099 1.99175 1.98315 1.85691 1.77928 1.92302 1.93072 1.90403 1.82525 1.92590 2.01001 1.86689 1.93172 1.80573 1.97115 1.93200 1.81515 1.96295 1.96785 1.85835 1.86202 1.86977 1.98896 1.95613 1.92108 1.92940 1.84496 1.94008 1.93315 1.91638 1.89876 2.23712 1.83583 2.21022 1.97336 2.13529 2.17408 1.94119 2.30745 2.03455 2.09055 2.06996 2.12268 2.24016 2.02586 2.01716 1.93755 1.93797 1.89990 1.87526 1.90657 1.90616 -2.57662 -0.41748 1.66039 0.02437 2.15465 -2.07154 -1.36974 0.66041 2.78909 3.07560 -1.25625 0.96904 -0.84442 -2.93726 1.28849 -2.07084 2.16700 0.01235 1.05489 -0.99045 3.13808 -0.01185 3.13643 -3.14054 0.00774 -3.13195 -0.02128 -0.00390 3.10677 -0.00179 -3.11165 0.00694 -3.13335 -3.13482 -0.00127 0.00584 -3.13940 3.13946 -0.00134 -0.00470 3.14054 -0.00075 3.14003 3.14143 -0.00097 1.03837 -1.04659 3.13761 -2.10383 2.09439 -0.00460 2.78326 -1.41058 0.70933 0.63782 2.72717 -1.43611 -1.41244 0.67691 2.79681 -0.70462 -2.76777 1.38082 1.44667 -0.61649 -2.75108 -2.79181 1.42822 -0.70637 -1.56620 2.66922 0.47295 0.37934 -1.66842 2.41849 2.51069 0.46293 -1.73334 0.94125 2.98027 -1.20550 2.98688 -1.25728 0.84014 -1.08168 0.95734 3.05476 -0.00932 3.13119 3.13883 -0.00385 -3.13790 0.00449 0.00505 -3.13574 0.00005 -0.00002 0.00008 0.00012 0.00004 0.00003 0.00018 0.00001 0.00002 0.00007 0.00006 0.00014 0.00009 0.00009 0.00002 0.00010 0.00001 -0.00007 0.00013 0.00001 0.00013 0.00007 0.00002 0.00000 0.00001 -0.00002 -0.00010 0.00003 0.00004 -0.00003 -0.00003 -0.00001 0.00012 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00004 0.00009 -0.00008 0.00006 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00003 0.00002 -0.00002 -0.00005 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00003 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00004 0.00003 0.00001 -0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00004 -0.00003 0.00008 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00003 0.00002 0.00000 -0.00002 -0.00002 -0.00002 -0.00004 -0.00001 0.00005 0.00005 -0.00001 -0.00002 -0.00002 0.00001 0.00004 0.00000 0.00002 -0.00001 0.00002 -0.00006 -0.00005 -0.00006 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00003 0.00002 -0.00005 0.00007 0.00000 -0.00002 0.00005 -0.00007 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00032 0.00003 0.00007 0.00009 0.00003 0.00005 -0.00001 0.00006 -0.00025 0.00006 0.00007 0.00005 0.00009 0.00002 0.00003 0.00009 -0.00001 -0.00008 0.00010 0.00002 0.00006 0.00014 0.00006 -0.00002 -0.00002 -0.00001 0.00003 0.00003 0.00000 0.00005 -0.00001 0.00004 0.00010 0.00002 0.00001 0.00002 -0.00003 -0.00006 -0.00033 0.00014 -0.00013 0.00002 0.00001 -0.00003 -0.00005 0.00000 0.00003 0.00002 -0.00001 -0.00001 -0.00008 -0.00015 -0.00002 0.00012 -0.00010 0.00025 -0.00003 -0.00013 0.00012 0.00015 -0.00011 0.00001 -0.00020 0.00005 0.00000 0.00012 0.00010 -0.00007 0.00013 -0.00005 0.00005 -0.00005 -0.00006 -0.00001 0.00006 -0.00018 0.00002 0.00001 0.00009 -0.00001 -0.00005 0.00001 0.00004 0.00004 -0.00008 0.00003 0.00004 -0.00003 -0.00001 -0.00001 -0.00005 0.00006 0.00000 0.00002 -0.00001 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-0.00233 -0.00121 -0.00168 -0.00234 -0.00121 0.00099 0.00084 0.00077 0.00170 0.00155 0.00148 0.00073 0.00058 0.00051 -0.00158 -0.00088 -0.00076 -0.00006 0.00108 0.00009 0.00020 -0.00080 2.80917 2.83579 2.72350 1.88230 2.78250 1.86608 2.75639 1.87806 2.73559 2.65549 2.66039 2.53939 2.66347 2.57627 2.58343 2.60276 2.58811 2.58432 2.77166 1.92902 2.94655 2.93228 2.08481 2.09048 2.91567 2.09270 2.90734 2.09050 2.08664 2.10402 2.67732 2.05462 2.70136 2.06775 2.08727 2.08742 2.08294 1.89715 1.86538 1.93951 1.87244 2.18085 2.24613 1.85608 1.81827 1.94556 2.06590 2.14730 2.03499 2.10090 1.99164 1.98298 1.85676 1.77934 1.92277 1.93138 1.90363 1.82507 1.92603 2.01018 1.86712 1.93177 1.80547 1.97116 1.93239 1.81523 1.96305 1.96752 1.85879 1.86238 1.87007 1.98886 1.95582 1.92051 1.92975 1.84483 1.94002 1.93283 1.91646 1.89882 2.23704 1.83581 2.21031 1.97327 2.13492 2.17458 1.94129 2.30739 2.03451 2.09054 2.06985 2.12280 2.24023 2.02590 2.01706 1.93731 1.93789 1.89979 1.87494 1.90693 1.90657 -2.57768 -0.41867 1.65921 0.02617 2.15675 -2.06977 -1.37146 0.65856 2.78787 3.06868 -1.26322 0.96195 -0.84555 -2.93812 1.28767 -2.06818 2.17007 0.01507 1.05353 -0.99140 3.13678 -0.01409 3.13502 -3.13951 0.00960 -3.13015 -0.01816 -0.00553 3.10646 -0.00115 -3.11235 0.00755 -3.13358 -3.13346 -0.00091 0.00495 -3.13763 3.13979 -0.00199 -0.00361 3.13897 -0.00143 3.14036 -3.14147 0.00031 1.03767 -1.04669 3.13713 -2.10553 2.09330 -0.00607 2.78309 -1.41127 0.70910 0.63788 2.72671 -1.43611 -1.41306 0.67577 2.79614 -0.70350 -2.76658 1.38230 1.44759 -0.61549 -2.74980 -2.79085 1.42925 -0.70505 -1.56761 2.66716 0.47201 0.37766 -1.67076 2.41728 2.50901 0.46059 -1.73456 0.94223 2.98111 -1.20473 2.98858 -1.25573 0.84162 -1.08096 0.95792 3.05527 -0.01090 3.13031 3.13806 -0.00391 -3.13682 0.00458 0.00525 -3.13654 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000038 0.009205 0.002137 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.723122e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 16 17 19 20 20 20 11 13 10 27 12 28 14 30 11 15 16 16 17 15 19 18 19 18 20 32 11 12 21 22 13 23 14 24 25 26 17 29 18 31 33 34 35 1.4862 1.5009 1.441 0.9959 1.4724 0.9874 1.4585 0.9938 1.4477 1.4052 1.4077 1.3436 1.4093 1.3632 1.3671 1.3772 1.3696 1.3677 1.4665 1.0208 1.5591 1.5515 1.1032 1.1062 1.5428 1.1074 1.5386 1.1062 1.1041 1.1134 1.4168 1.0873 1.4293 1.0942 1.1045 1.1046 1.1023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 11 10 12 14 11 11 15 16 15 18 18 18 20 2 2 2 11 11 12 1 1 1 5 5 10 3 3 3 10 10 13 1 1 1 12 12 14 4 4 4 13 13 25 5 5 7 5 5 6 6 6 15 8 8 9 7 7 8 9 9 9 33 33 34 1 2 3 4 5 5 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 13 27 28 30 15 16 16 17 19 19 20 32 32 11 12 21 12 21 21 5 10 22 10 22 22 10 13 23 13 23 23 12 14 24 14 24 24 13 25 26 25 26 26 7 17 17 6 29 29 15 18 18 9 17 17 8 31 31 33 34 35 34 35 35 108.7031 106.905 111.1014 107.2477 124.9636 128.6896 106.342 104.183 111.4752 118.3651 123.0278 116.5945 120.3777 114.119 113.626 106.3931 101.9451 110.1809 110.6221 109.0929 104.5793 110.3462 115.1652 106.9648 110.6796 103.4609 112.9387 110.6952 104.0006 112.4685 112.7495 106.4758 106.6861 107.1301 113.9593 112.078 110.07 110.5463 105.7086 111.1585 110.7613 109.8003 108.791 128.1774 105.1853 126.6361 113.0654 122.3434 124.5653 111.2217 132.2073 116.5709 119.7795 118.5998 121.6207 128.3516 116.0732 115.5749 111.0133 111.0376 108.8564 107.4445 109.2384 109.2149 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 13 13 13 11 11 11 27 27 27 28 28 28 30 30 30 15 15 15 16 16 16 11 11 16 16 11 11 15 15 17 17 16 16 19 19 15 15 19 19 18 18 20 20 32 32 18 18 18 32 32 32 2 2 2 12 12 12 21 21 21 2 2 2 11 11 11 21 21 21 3 3 3 10 10 10 23 23 23 1 1 1 12 12 12 24 24 24 5 5 7 7 6 6 15 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 11 11 11 13 13 13 10 10 10 12 12 12 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 17 17 15 15 19 19 18 18 19 19 18 18 18 18 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 5 10 22 12 14 24 11 12 21 10 13 23 13 25 26 1 10 22 1 10 22 7 17 7 17 6 29 6 29 5 29 15 18 5 17 8 31 9 17 7 31 8 17 8 17 33 34 35 33 34 35 1 5 22 1 5 22 1 5 22 3 13 23 3 13 23 3 13 23 1 14 24 1 14 24 1 14 24 4 25 26 4 25 26 4 25 26 6 18 6 18 8 9 8 -147.6295 -23.9199 95.1333 1.3965 123.4522 -118.6905 -78.4804 37.8384 159.8033 176.2188 -71.9776 55.5216 -48.3816 -168.2928 73.8248 -118.6506 124.1601 0.7074 60.4407 -56.7486 179.7987 -0.6788 179.7044 -179.9397 0.4435 -179.4473 -1.219 -0.2233 178.005 -0.1023 -178.2846 0.3974 -179.5276 -179.6119 -0.0727 0.3349 -179.8745 179.878 -0.077 -0.269 179.9395 -0.043 179.9106 -180.0092 -0.0556 59.4945 -59.9654 179.7715 -120.5405 119.9996 -0.2635 159.469 -80.82 40.6414 36.5444 156.2554 -82.2832 -80.9268 38.7842 160.2456 -40.3715 -158.5816 79.1151 82.8879 -35.3222 -157.6255 -159.9587 81.8312 -40.472 -89.7369 152.9353 27.0981 21.7343 -95.5935 138.5692 143.8518 26.524 -99.3132 53.9295 170.7568 -69.07 171.1359 -72.0368 48.1364 -61.9758 54.8515 175.0247 -0.5338 179.4041 179.8416 -0.2206 -179.7887 0.2572 0.2895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.1487999999998 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4.443789 2.712520 2.358943 0.000000 8.177049 8.450069 10.143290 10.071547 6.035160 4.561973 5.173571 2.851221 1.466542 8.367858 7.394492 9.726212 9.586670 10.116265 4.911214 5.799115 3.806761 2.491534 4.220711 0.000000 2.832785 2.047155 3.332494 4.355154 2.683855 4.088289 4.801944 6.553549 6.890038 1.103155 2.198698 2.197642 2.866861 3.253947 3.951083 2.859650 4.598654 5.956558 6.014697 8.286182 0.000000 2.139136 2.679465 2.814908 4.911325 2.062576 4.333615 2.590188 4.975370 6.270951 2.207380 1.106237 2.847788 2.982199 4.308860 2.577464 3.417136 3.927966 4.979495 3.952886 7.455162 3.096874 0.000000 3.351569 2.965464 2.132377 4.112234 4.577193 6.371865 6.341761 8.492153 9.156761 2.224141 3.396874 1.107445 2.219932 2.681191 5.825553 5.056195 6.758712 8.100490 7.683876 10.530458 2.467929 3.916614 0.000000 2.110570 4.462693 2.613045 2.741651 4.396347 6.369540 5.776785 8.016979 8.926167 3.328371 3.135820 2.210602 1.106165 2.181510 5.465218 5.126162 6.533589 7.785408 7.102312 10.233434 3.915567 3.375771 2.851239 0.000000 3.411363 5.268124 4.068864 2.053881 5.383934 6.820754 7.428341 9.414764 9.781546 4.015607 4.420427 2.948140 2.188789 1.104143 6.723658 5.520340 7.457306 8.853419 8.741599 11.205614 3.956544 5.133037 2.702955 2.498908 0.000000 2.755997 4.424685 4.189467 2.130542 4.090441 5.208334 6.416585 8.154244 8.256226 3.083180 3.483391 2.752625 2.183461 1.113393 5.485020 3.931576 6.008675 7.433063 7.660655 9.708345 2.644751 4.455267 2.690201 3.100673 1.802987 0.000000 3.910833 0.995905 2.086950 6.147728 3.793692 5.775956 4.487228 6.653877 7.820400 1.975614 2.827943 2.514546 3.805947 4.988485 4.446935 4.782213 5.587887 6.625791 5.687862 8.990702 2.844377 2.644644 3.051497 4.315439 5.449235 4.906310 0.000000 3.795523 3.582493 0.987429 5.110187 5.253912 7.455640 6.179385 8.602248 9.826853 3.269755 3.816812 2.046942 2.821098 4.023522 6.168118 6.225127 7.417313 8.581916 7.505988 11.065263 4.138801 3.658645 2.401389 2.597341 4.014736 4.544454 2.973715 0.000000 3.091258 4.194406 5.372952 4.138330 2.191187 2.155249 4.584385 5.603826 5.250467 3.197780 2.902111 4.200259 3.925285 3.832932 3.290071 1.087253 3.229691 4.618422 5.514175 6.716691 2.545832 3.926995 4.641004 4.926009 4.837803 3.125684 4.995793 6.154112 0.000000 2.283916 5.684929 5.009577 0.993802 4.066008 5.108092 5.983523 7.595063 7.805425 4.256989 3.658327 3.954762 2.533532 1.993606 5.179016 4.056482 5.693496 6.974595 7.113183 9.168053 4.213625 4.405063 4.434157 2.883094 2.866610 2.464583 6.000008 5.301884 3.602534 0.000000 6.098000 6.092619 7.044300 8.710605 4.548429 5.192937 2.093085 2.089683 4.462158 6.267655 5.138416 7.293270 7.343568 8.498896 3.252318 5.484505 3.806342 3.326549 1.094183 4.803143 6.832280 4.484872 8.308647 7.625606 9.456414 8.503146 6.107870 7.843771 6.540081 7.898486 0.000000 6.823568 7.297640 9.033020 8.414612 4.715542 2.739995 4.800759 3.276804 1.020767 7.003192 6.160826 8.355577 8.159796 8.453941 3.989333 4.077077 2.591949 2.040215 4.397735 2.169509 6.710202 6.518563 9.046706 8.933114 9.531580 7.924256 7.992477 9.951639 4.838097 7.567286 5.332301 0.000000 8.305346 8.894756 10.361144 10.198352 6.327201 5.059351 5.214309 2.849362 2.128943 8.746850 7.624212 10.016717 9.764640 10.349794 5.127709 6.225960 4.175549 2.824812 4.152067 1.104520 8.763237 7.590440 10.890470 10.312378 11.447429 10.049298 9.353443 11.245228 7.176790 9.255052 4.589864 2.901740 0.000000 8.560577 8.394673 10.215748 10.644871 6.323355 5.060081 5.216243 2.856332 2.129291 8.500481 7.620766 9.908231 9.925298 10.560492 5.128339 6.223169 4.177119 2.828188 4.157832 1.104581 8.471994 7.587062 10.706948 10.574779 11.630084 10.141349 8.895455 11.156435 7.179904 9.768029 4.597278 2.899508 1.780884 0.000000 8.910890 9.224435 10.991306 10.617034 6.779572 5.036893 6.175036 3.926839 2.100177 9.099654 8.186089 10.474073 10.305253 10.708341 5.773407 6.348241 4.540894 3.375076 5.292761 1.102298 8.908711 8.346458 11.224098 10.999522 11.796780 10.232525 9.831954 11.918405 7.167342 9.724136 5.903959 2.344645 1.799267 1.799055 0.000000 0.7137496 0.1718286 0.1544924 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= 222 222 222 223 223 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 9741 LenP2D= 31380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.50D-03 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= 35 MxSgA2= 35. 1 Closed 1 0 1 -1001.24873821372 -1001.25765585158 -0.008917637864 -1001.49568059308 -0.238024741493 -1001.50388188674 -0.008201293666 -1001.52820859450 -0.024326707760 -1001.53141086101 -0.003202266508 -1001.53166671050 -0.000255849488 -1001.53169107646 -0.000024365960 -1001.53182685091 -0.000135774449 -1001.53182630064 0.000000550264 -1001.53182752594 -0.000001225299 -1001.53182760133 -0.000000075391 -1001.53182764519 -0.000000043852 -1001.53182764604 -0.000000000857 -1001.53182764617 -0.000000000131 -1001.53182764619 -0.000000000013 -1001.53182765 16 9.986848959308e+02 -5.604437664732e+03 1.973079078844e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 402653184 MDV= 49610210 LenX= 49610210 LenY= 49556869 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. 1.16082558e+00 -3.04160518e-01 3.07209282e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014023348 -0.017903989 -0.014747264 -0.012716438 0.005630322 0.024713108 -0.014410695 0.026645616 -0.008859867 0.019847730 -0.026068081 -0.009100271 0.036630568 0.005954846 -0.005406946 -0.018928080 -0.034278696 0.009939786 0.003255345 0.015268114 -0.005397374 -0.012964047 0.003972495 0.000198316 0.032696681 0.016404255 -0.006120634 0.002612678 0.008278498 0.000254462 -0.021950360 -0.002141649 -0.011674722 0.016876378 -0.015578227 0.003218684 0.017912513 -0.002797766 0.017946107 0.000462879 0.007708373 0.003339497 0.009183591 0.017338450 -0.005936105 0.020133755 -0.019672926 0.007077550 -0.005536466 -0.007894124 0.002555016 -0.045545351 -0.029784342 0.010371300 -0.004481863 0.016684299 -0.004665184 -0.013436248 0.002584990 0.000031205 -0.002390952 0.000079717 0.003574507 -0.002613801 0.009751918 0.000634286 0.002472838 -0.007212216 0.010102567 0.006723252 -0.001091036 -0.002819169 0.006637335 -0.001231093 0.000752561 -0.007276571 0.007066623 0.012400522 0.003975183 0.013691123 -0.011384397 0.012387585 0.005081020 -0.007174947 0.002344079 -0.002241285 -0.000875148 -0.013476078 -0.003177876 -0.010719951 -0.002627065 0.006407595 -0.001631687 0.006856721 -0.003626710 0.000519711 -0.003554116 0.004986449 -0.004977860 -0.003171605 0.006899533 0.002262167 -0.001906025 -0.005734223 0.001600176 0.045545351 0.012818616 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1001.56002913616 -1001.56019533631 -0.000166200148 -1001.56019420804 0.000001128268 -1001.56019440517 -0.000000197138 -1001.56019460538 -0.000000200203 -1001.56019487536 -0.000000269986 -1001.56019498449 -0.000000109128 -1001.56019505014 -0.000000065648 -1001.56019505086 -0.000000000724 -1001.56019505104 -0.000000000171 -1001.56019505105 -0.000000000010 -1001.56019505 11 9.971954892374e+02 -5.535120643396e+03 1.939597123049e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 402653184 MDV= 49610210 LenX= 49610210 LenY= 49556869 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 O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805008 -18.793863 -18.776384 -18.767227 -14.071931 -14.030775 -14.009376 -13.999958 -13.992654 -10.008760 -9.993749 -9.988582 -9.984596 -9.979975 -9.975499 -9.974336 -9.965998 -9.958650 -9.936516 -9.928655 -0.991146 -0.969741 -0.952637 -0.945840 -0.933582 -0.902734 -0.867605 -0.832673 -0.794674 -0.738195 -0.713142 -0.703937 -0.652360 -0.637536 -0.602623 -0.594624 -0.582471 -0.568536 -0.539558 -0.527476 -0.508636 -0.489787 -0.485437 -0.467962 -0.459983 -0.450039 -0.437388 -0.433664 -0.423222 -0.414052 -0.403858 -0.398427 -0.393995 -0.386592 -0.385161 -0.376357 -0.364140 -0.354551 -0.343334 -0.335846 -0.328445 -0.310003 -0.301793 -0.286631 -0.265498 -0.263115 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-0.00678 0.02963 -0.00775 0.00074 0.00012 0.00074 -0.00041 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13244 0.85928 0.94712 0.92794 0.95356 1.18683 1.25385 0.20194 0.41013 0.42123 1.13234 0.85945 0.94702 0.91075 1.28589 0.95778 1.20045 0.49950 0.20389 0.42682 1.13230 0.85954 0.93728 0.92383 1.11124 1.07116 1.26669 0.35084 0.36245 0.46932 1.13236 0.85948 0.94821 0.90363 1.09211 1.16845 1.17617 0.30770 0.43724 0.40799 1.15919 0.83099 0.83127 0.69225 0.97892 1.03124 1.08703 0.08006 0.16740 0.30671 1.15983 0.83026 0.88752 0.78207 0.94484 1.02454 0.93103 -0.00757 0.26373 0.27133 1.15975 0.83033 0.88630 0.73804 1.02527 0.98220 0.92410 0.08779 0.18120 0.23155 1.15971 0.83038 0.88209 0.73746 1.12441 0.90962 0.90698 0.24734 0.05312 0.21213 1.15908 0.83124 0.81895 0.71122 0.95338 1.04689 1.12516 0.08111 0.26046 0.37345 1.17441 0.81400 0.74262 0.55693 0.85824 0.80939 0.89401 0.03155 0.13677 0.15069 1.17446 0.81403 0.75174 0.57331 0.78397 0.86616 0.88118 -0.01909 0.12349 0.09837 1.17443 0.81407 0.74185 0.58094 0.93208 0.73743 0.88198 0.20040 0.01078 0.10620 1.17447 0.81399 0.74812 0.54398 0.72243 0.90279 0.92023 0.03009 0.05993 0.16882 1.17440 0.81423 0.74481 0.59961 0.95382 0.79082 0.84611 0.21260 0.07216 0.10887 1.17428 0.81405 0.76912 0.25107 0.84601 0.89281 0.85580 -0.00566 0.08981 0.14135 1.17439 0.81420 0.77879 0.42515 0.91614 0.82802 0.82698 0.11523 0.14720 0.18632 1.17419 0.81397 0.75120 0.38918 0.92145 0.85821 0.86617 -0.02871 0.16491 0.20341 1.17439 0.81405 0.77609 0.26262 0.90212 0.84487 0.81208 0.08790 0.02243 0.11726 1.17447 0.81423 0.78261 0.47200 0.84572 0.89035 0.81721 0.20751 0.17468 0.19517 1.17425 0.81443 0.73550 0.68520 0.76697 0.95918 0.96009 0.08859 0.20158 0.21581 0.51737 0.21574 0.50803 0.20809 0.51414 0.24574 0.51271 0.23360 0.51442 0.26752 0.51351 0.30343 0.47184 0.15428 0.48229 0.15213 0.51311 0.22084 0.47885 0.15779 0.51585 0.24191 0.48964 0.17412 0.50890 0.24074 0.50895 0.24086 0.51237 0.27862 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O N N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.294315 -0.423877 -0.484644 -0.433342 -0.165049 -0.087580 -0.046529 -0.063243 -0.360940 -0.168615 -0.047629 -0.180168 -0.084837 -0.317437 0.171348 -0.212424 -0.113978 0.186199 -0.373948 -0.601585 0.266889 0.283878 0.240123 0.253690 0.218063 0.183062 0.373877 0.365579 0.266043 0.363357 0.242240 0.336240 0.250357 0.250189 0.209008 0.00000 1.17221262e+00 5.85310639e-02 5.43319948e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9795 0.1488 1.3810 3.2873 -83.0721 -124.3925 -123.9374 20.7724 0.7549 -7.2439 27.3952 -13.9251 -13.4700 20.7724 0.7549 -7.2439 19.6113 46.9305 -23.9950 -28.2552 36.2393 37.2510 -2.3479 -5.0064 -4.5198 -23.0381 -5820.6420 -1391.6925 -623.1980 639.7648 -132.0183 125.4297 -25.9152 -51.5270 -23.4330 -1446.2014 -1297.4719 -337.8115 -143.2974 11.0995 -22.3698 0 -1001.5601951 9.795E-9 7.709E-5 20.3676483,-10.3530043,-10.014644,15.4437828,0.561246,-5.3856933 C01 [X(C11H15N5O4)] 1.1722126 0.0585311 0.5433199 @ 0.000050431 -0.000071955 0.000001790 -0.000046428 -0.000024420 0.000127537 -0.000076914 -0.000040033 -0.000113807 -0.000041638 -0.000067288 -0.000104251 0.000082909 -0.000004387 0.000149733 -0.000122217 -0.000095453 -0.000004316 0.000017713 0.000039003 -0.000117553 -0.000025742 0.000049852 -0.000128961 0.000196740 0.000025639 -0.000059737 0.000071133 0.000008832 0.000131460 -0.000102580 0.000072538 -0.000178031 0.000118327 0.000021791 -0.000004024 -0.000077690 -0.000050207 0.000130043 0.000001683 0.000180448 0.000072184 -0.000066846 -0.000085642 -0.000034061 0.000097359 -0.000131861 0.000006345 0.000119140 0.000132971 0.000000714 -0.000153368 -0.000111218 0.000098104 0.000000772 0.000098782 0.000184960 -0.000235264 -0.000051190 0.000022701 -0.000054275 -0.000013412 0.000016154 0.000013019 0.000005022 0.000002312 -0.000006464 -0.000050451 -0.000021445 0.000031861 -0.000026668 -0.000027702 0.000039909 0.000023262 0.000014615 -0.000011102 -0.000011485 -0.000042516 0.000033331 0.000083517 -0.000068568 0.000054641 0.000060760 0.000074578 0.000029276 0.000045254 -0.000013979 -0.000016567 -0.000055504 -0.000008367 -0.000006448 -0.000032116 -0.000070086 -0.000018422 0.000000938 0.000026619 0.000029360 0.000048420 -0.000017316 0.000023070 0.000025403 -0.000028158 0.000051293 0.000000856 -0.000016974 266.1487999999998 AuxInfo=1/0/N:20,14,19,16,13,17,12,10,18,15,11,9,8,7,6,5,4,3,2,1/CRV:3.3,4.3,6.3,9.3,10.3,13.2,14.2,15.2/rA:35OOOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s5s10;s3s10;s1s12;s4s13;s5s7;s5s6;s6s15;s8s9s17;s7s8;s9;s10;s11;s12;s13;s14;s14;s2;s3;s16;s4;s19;s9;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000102175 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H15N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.1487999999998 0 1 AuxInfo=1/0/N:20,14,19,16,13,17,12,10,18,15,11,9,8,7,6,5,4,3,2,1/CRV:3.3,4.3,6.3,9.3,10.3,13.2,14.2,15.2/rA:35OOOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s5s10;s3s10;s1s12;s4s13;s5s7;s5s6;s6s15;s8s9s17;s7s8;s9;s10;s11;s12;s13;s14;s14;s2;s3;s16;s4;s19;s9;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29373.inp" -scrdir="/scratch/" chk=000102175-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 000102175 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 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000248 0.000081 0.166771 0.029188 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.296563e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1596.7678487112 230 540 230 74 74 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.1487999999998 AuxInfo=1/0/N:20,14,19,16,13,17,12,10,18,15,11,9,8,7,6,5,4,3,2,1/CRV:3.3,4.3,6.3,9.3,10.3,13.2,14.2,15.2/rA:35OOOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s5s10;s3s10;s1s12;s4s13;s5s7;s5s6;s6s15;s8s9s17;s7s8;s9;s10;s11;s12;s13;s14;s14;s2;s3;s16;s4;s19;s9;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.701699 0.000000 3.218085 2.649996 0.000000 2.788854 5.867950 4.959411 0.000000 2.390044 3.245597 4.366740 4.751579 0.000000 4.282395 5.025655 6.569083 5.872497 2.295419 0.000000 4.103407 4.334089 5.320473 6.751865 2.490159 3.647834 0.000000 6.125405 6.319800 7.712413 8.472048 4.105648 3.780188 2.463343 0.000000 6.841521 7.219912 8.904298 8.684389 4.682583 3.095534 4.242918 2.374496 0.000000 2.409568 1.441039 2.374596 4.438343 2.538908 4.447414 4.270827 6.315417 7.029347 0.000000 1.486221 2.518604 2.958207 4.152599 1.447711 3.695824 3.079563 5.206053 6.085918 1.559055 0.000000 2.438563 2.505130 1.472436 3.850236 3.727039 5.723689 5.338457 7.563878 8.383408 1.551476 2.416404 0.000000 1.500948 3.731623 2.513776 2.463683 3.624513 5.510749 5.361123 7.508712 8.226409 2.438342 2.427414 1.542805 0.000000 2.438501 4.710421 3.837569 1.458518 4.354948 5.756459 6.456875 8.364024 8.695320 3.335019 3.506312 2.583685 1.538597 0.000000 3.514561 4.019953 5.266271 5.962146 1.405167 2.332169 1.363227 2.722910 3.693557 3.693854 2.530191 4.910299 4.844048 5.690765 0.000000 3.094298 4.033929 5.369142 4.736492 1.407681 1.343632 3.585833 4.522266 4.344803 3.231393 2.573954 4.424766 4.213224 4.468190 2.251483 0.000000 4.460456 4.996880 6.505055 6.522595 2.241583 1.409334 2.484085 2.413325 2.441974 4.645358 3.648588 5.952418 5.812836 6.384045 1.416776 2.172446 0.000000 5.748525 6.109620 7.666352 7.847670 3.580049 2.595319 2.875513 1.377205 1.367677 5.939089 4.909047 7.258617 7.140089 7.776149 2.421103 3.586006 1.429300 0.000000 5.389847 5.518073 6.652195 7.942179 3.621339 4.099609 1.367071 1.369567 3.612651 5.569052 4.416094 6.696261 6.701205 7.742413 2.256504 4.443789 2.712519 2.358942 0.000000 8.177049 8.450070 10.143290 10.071547 6.035160 4.561972 5.173570 2.851221 1.466542 8.367857 7.394491 9.726211 9.586670 10.116265 4.911213 5.799114 3.806760 2.491534 4.220711 0.000000 2.832784 2.047155 3.332493 4.355154 2.683855 4.088290 4.801944 6.553549 6.890038 1.103155 2.198698 2.197642 2.866861 3.253946 3.951084 2.859650 4.598655 5.956559 6.014697 8.286182 0.000000 2.139136 2.679465 2.814908 4.911325 2.062576 4.333615 2.590188 4.975370 6.270950 2.207380 1.106238 2.847788 2.982199 4.308860 2.577463 3.417137 3.927966 4.979495 3.952885 7.455162 3.096874 0.000000 3.351569 2.965464 2.132377 4.112234 4.577193 6.371865 6.341761 8.492154 9.156761 2.224141 3.396875 1.107445 2.219932 2.681191 5.825553 5.056196 6.758712 8.100490 7.683876 10.530458 2.467928 3.916614 0.000000 2.110571 4.462693 2.613045 2.741651 4.396347 6.369541 5.776786 8.016980 8.926168 3.328370 3.135821 2.210602 1.106165 2.181510 5.465219 5.126163 6.533589 7.785408 7.102313 10.233434 3.915567 3.375771 2.851239 0.000000 3.411364 5.268125 4.068864 2.053881 5.383934 6.820755 7.428341 9.414764 9.781547 4.015607 4.420428 2.948141 2.188790 1.104143 6.723659 5.520340 7.457307 8.853419 8.741599 11.205614 3.956544 5.133038 2.702956 2.498908 0.000000 2.755997 4.424685 4.189468 2.130542 4.090441 5.208334 6.416585 8.154244 8.256226 3.083180 3.483391 2.752625 2.183462 1.113394 5.485020 3.931576 6.008675 7.433063 7.660655 9.708345 2.644751 4.455268 2.690202 3.100673 1.802987 0.000000 3.910833 0.995905 2.086950 6.147728 3.793693 5.775956 4.487229 6.653877 7.820400 1.975615 2.827943 2.514546 3.805947 4.988485 4.446936 4.782214 5.587887 6.625791 5.687862 8.990702 2.844377 2.644644 3.051496 4.315439 5.449235 4.906310 0.000000 3.795524 3.582493 0.987429 5.110186 5.253913 7.455641 6.179385 8.602248 9.826853 3.269756 3.816813 2.046942 2.821098 4.023522 6.168118 6.225128 7.417314 8.581916 7.505988 11.065263 4.138801 3.658645 2.401389 2.597340 4.014736 4.544454 2.973715 0.000000 3.091257 4.194406 5.372952 4.138330 2.191187 2.155250 4.584385 5.603825 5.250467 3.197779 2.902110 4.200258 3.925285 3.832932 3.290071 1.087253 3.229692 4.618421 5.514175 6.716691 2.545832 3.926995 4.641004 4.926009 4.837803 3.125684 4.995793 6.154112 0.000000 2.283916 5.684929 5.009577 0.993802 4.066008 5.108093 5.983524 7.595064 7.805426 4.256989 3.658327 3.954763 2.533532 1.993606 5.179016 4.056482 5.693496 6.974595 7.113184 9.168053 4.213625 4.405064 4.434157 2.883095 2.866610 2.464583 6.000008 5.301885 3.602534 0.000000 6.098001 6.092619 7.044301 8.710606 4.548428 5.192936 2.093086 2.089683 4.462157 6.267654 5.138416 7.293270 7.343568 8.498896 3.252317 5.484506 3.806342 3.326548 1.094182 4.803142 6.832281 4.484872 8.308647 7.625607 9.456415 8.503146 6.107870 7.843772 6.540081 7.898486 0.000000 6.823568 7.297640 9.033019 8.414612 4.715541 2.739994 4.800758 3.276803 1.020767 7.003191 6.160825 8.355577 8.159796 8.453941 3.989333 4.077076 2.591948 2.040215 4.397734 2.169509 6.710202 6.518562 9.046705 8.933114 9.531580 7.924256 7.992476 9.951639 4.838097 7.567286 5.332300 0.000000 8.305346 8.894757 10.361144 10.198353 6.327201 5.059350 5.214309 2.849362 2.128943 8.746850 7.624212 10.016718 9.764640 10.349795 5.127710 6.225960 4.175549 2.824813 4.152067 1.104520 8.763238 7.590440 10.890470 10.312379 11.447429 10.049298 9.353443 11.245228 7.176790 9.255052 4.589863 2.901740 0.000000 8.560577 8.394674 10.215747 10.644871 6.323355 5.060081 5.216242 2.856331 2.129291 8.500480 7.620766 9.908230 9.925298 10.560493 5.128339 6.223169 4.177119 2.828188 4.157832 1.104581 8.471994 7.587062 10.706948 10.574779 11.630084 10.141349 8.895455 11.156436 7.179904 9.768029 4.597277 2.899508 1.780884 0.000000 8.910890 9.224436 10.991306 10.617036 6.779572 5.036893 6.175036 3.926839 2.100178 9.099654 8.186089 10.474073 10.305253 10.708342 5.773407 6.348241 4.540894 3.375076 5.292762 1.102298 8.908712 8.346458 11.224098 10.999523 11.796781 10.232525 9.831955 11.918406 7.167342 9.724136 5.903959 2.344645 1.799267 1.799055 0.000000 C11H15N5O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.1487999999998 AuxInfo=1/0/N:20,14,19,16,13,17,12,10,18,15,11,9,8,7,6,5,4,3,2,1/CRV:3.3,4.3,6.3,9.3,10.3,13.2,14.2,15.2/rA:35OOOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s5s10;s3s10;s1s12;s4s13;s5s7;s5s6;s6s15;s8s9s17;s7s8;s9;s10;s11;s12;s13;s14;s14;s2;s3;s16;s4;s19;s9;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7137497 0.1718286 0.1544924 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= 11325 NPrTT= 58435 LenC2= 9741 LenP2D= 31380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.50D-03 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= 221 221 222 222 222 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1001.29751626953 -1001.28418489525 0.013331374280 -1001.52404741248 -0.239862517225 -1001.52893544818 -0.004888035700 -1001.55635510964 -0.027419661461 -1001.55994087368 -0.003585764041 -1001.56023086270 -0.000289989018 -1001.56026055043 -0.000029687732 -1001.56026324869 -0.000002698256 -1001.56018604004 0.000077208643 -1001.56018635778 -0.000000317741 -1001.56018641027 -0.000000052491 -1001.56018663714 -0.000000226870 -1001.56018664415 -0.000000007002 -1001.56018664452 -0.000000000374 -1001.56018664464 -0.000000000123 -1001.56018664467 -0.000000000031 -1001.56018664 17 9.971954957214e+02 -5.535120633109e+03 1.939597102032e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 402653184 MDV= 49609830 LenX= 49609830 LenY= 49556489 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036454. 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 4.43D+02 1.52D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 2.12D+02 2.85D+00. 105 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 6.02D-01 7.23D-02. 105 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 3.98D-04 1.43D-03. 82 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 6.81D-08 2.36D-05. 11 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 8.78D-12 3.54D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 2.04D-15 3.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 515 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.588 0.998 149.424 -1.116 22.722 115.989 405.910 10.990 285.146 2.916 70.695 213.825 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5350.300S 2017-07-27T06:29:52.000+02:00 -18.80501 -18.79386 -18.77638 -18.76723 -14.07193 -14.03077 -14.00938 -13.99996 -13.99265 -10.00876 -9.99375 -9.98858 -9.98459 -9.97998 -9.97550 -9.97434 -9.96600 -9.95865 -9.93652 -9.92866 -0.99115 -0.96974 -0.95264 -0.94584 -0.93358 -0.90273 -0.86761 -0.83267 -0.79467 -0.73819 -0.71314 -0.70394 -0.65236 -0.63754 -0.60262 -0.59462 -0.58247 -0.56854 -0.53956 -0.52748 -0.50863 -0.48979 -0.48544 -0.46796 -0.45998 -0.45004 -0.43739 -0.43366 -0.42322 -0.41405 -0.40386 -0.39843 -0.39400 -0.38659 -0.38516 -0.37636 -0.36414 -0.35455 -0.34334 -0.33585 -0.32844 -0.31000 -0.30179 -0.28663 -0.26550 -0.26311 -0.25663 -0.25045 -0.24306 -0.23128 -0.22980 -0.22232 -0.20031 -0.19109 -0.06284 -0.03589 -0.01857 -0.00777 0.01889 0.03851 0.05231 0.05998 0.06589 0.08244 0.09330 0.09579 0.10018 0.10215 0.10605 0.10767 0.11764 0.12723 0.12946 0.13498 0.13894 0.14915 0.15792 0.16237 0.17847 0.18047 0.18286 0.18695 0.19265 0.19916 0.20545 0.21187 0.21939 0.23277 0.23552 0.23883 0.24682 0.25402 0.25866 0.27318 0.28417 0.28883 0.29408 0.29775 0.30680 0.31200 0.31907 0.32409 0.32964 0.33303 0.33914 0.34311 0.35767 0.35778 0.36992 0.37124 0.38851 0.39102 0.40780 0.41113 0.41916 0.42646 0.43543 0.45096 0.45699 0.46658 0.47488 0.48929 0.50490 0.51552 0.52567 0.53744 0.55961 0.56366 0.58059 0.59871 0.60705 0.61447 0.62413 0.63188 0.64180 0.66639 0.67264 0.68084 0.69554 0.71149 0.71376 0.73496 0.75722 0.77364 0.77854 0.79323 0.81736 0.82475 0.82970 0.84046 0.85263 0.85895 0.88474 0.88907 0.91691 0.92001 0.93694 0.94741 0.95933 0.98488 1.00116 1.00910 1.02912 1.03903 1.04878 1.05648 1.05952 1.07090 1.08102 1.09205 1.10475 1.12917 1.14924 1.15577 1.18316 1.21238 1.22945 1.23650 1.25399 1.30901 1.33859 1.36583 1.41669 1.47651 1.50763 1.55772 1.64068 1.66819 1.76458 1.79533 22.34637 22.40250 22.46141 22.48595 22.49916 22.53587 22.54399 22.58726 22.59858 22.61747 22.72419 31.46945 31.48324 31.52141 31.55577 31.56907 41.46116 41.48843 41.51751 41.54554 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O N N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.294341 -0.423875 -0.484620 -0.433347 -0.165074 -0.087560 -0.046496 -0.063236 -0.360943 -0.168669 -0.047445 -0.180221 -0.084899 -0.317428 0.171300 -0.212406 -0.113990 0.186203 -0.373966 -0.601565 0.266893 0.283846 0.240139 0.253726 0.218062 0.183059 0.373872 0.365577 0.266033 0.363358 0.242241 0.336239 0.250348 0.250181 0.209005 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 O O O O N N N N N C C C C C C C C C C C -0.294341 -0.050003 -0.119043 -0.069990 -0.165074 -0.087560 -0.046496 -0.063236 -0.024704 0.098224 0.236400 0.059918 0.168827 0.083693 0.171300 0.053627 -0.113990 0.186203 -0.131725 0.107970 0.00000 -1.17861213e+00 -4.70164009e-02 5.30335339e-01 2.44588098e+02 9.98026174e-01 1.49423691e+02 -1.11588356e+00 2.27218831e+01 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