Gaussian 09 GINC-KIMIK2123 CBGUSER 000051032 EM64L-G09RevD.01 16-May-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 302.2221999999998 0 1 AuxInfo=1/0/N:11,10,24,18,14,15,22,20,12,13,23,19,16,6,17,9,21,7,8,5,3,4,1,2/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1/rA:43O1ONNN2C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s5s6;s1s4s7;s4;s3;s6;s9;s9;s12;s13;s5;s16;s14s15;s17;s17;s2s19;s20;s21s22;s2;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s18;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27975.inp" -scrdir="/scratch/" chk=000051032.chk nprocshared=8 mem=31GB #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 000051032 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 3 3 4 4 5 5 6 6 7 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 23 24 24 24 8 21 24 4 6 10 8 9 7 16 7 11 8 12 13 25 26 27 28 29 30 14 31 15 32 18 33 18 34 17 35 19 20 36 21 37 22 38 23 23 39 40 41 42 43 1.2206 1.361 1.4269 1.4049 1.395 1.4597 1.3988 1.4172 1.3549 1.2967 1.3411 1.4921 1.4902 1.3985 1.3984 1.0926 1.0963 1.0951 1.0948 1.0948 1.0945 1.3948 1.0852 1.3949 1.0864 1.3948 1.0862 1.395 1.0862 1.4748 1.1072 1.3847 1.3849 1.086 1.395 1.0868 1.3948 1.086 1.395 1.3949 1.0861 1.0846 1.0954 1.0949 1.0952 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 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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 21 4 4 6 3 3 8 7 3 3 7 5 5 6 1 1 4 4 4 12 3 3 3 25 25 26 6 6 6 28 28 29 9 9 14 9 9 15 12 12 18 13 13 18 5 5 17 16 16 19 14 14 15 17 17 21 17 17 22 2 2 19 20 20 23 21 21 22 2 2 2 41 41 42 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 24 6 10 10 8 9 9 16 7 11 11 6 8 8 4 7 7 12 13 13 25 26 27 26 27 27 28 29 30 29 30 30 14 31 31 15 32 32 18 33 33 18 34 34 17 35 35 19 20 20 15 36 36 21 37 37 22 38 38 19 23 23 23 39 39 22 40 40 41 42 43 42 43 43 117.0762 107.3091 118.4095 120.8444 108.1911 123.3935 126.6329 115.7091 111.886 120.9567 127.1202 131.6743 122.5353 105.7904 130.4059 122.8655 106.5767 120.2379 120.2641 119.498 113.6748 110.3249 110.0515 106.8862 107.4006 108.3034 111.7311 110.3275 110.8599 107.6019 107.6282 108.5602 120.2546 122.0094 117.7124 120.2463 122.0768 117.635 120.0005 120.04 119.9585 119.9984 120.0284 119.9712 122.1952 121.3296 116.4752 119.2734 119.2622 121.4643 120.0022 120.0091 119.9887 119.2692 121.0595 119.6713 119.2706 122.2105 118.5188 120.0139 119.9916 119.9945 119.9993 119.9557 120.045 120.0021 123.8538 116.1441 111.5548 107.169 111.5533 106.9662 112.2768 106.9657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D96 D97 24 24 21 21 21 6 6 10 10 4 4 10 10 4 4 4 6 6 6 3 3 9 9 3 3 8 8 16 16 7 7 3 3 11 11 3 3 3 7 7 7 5 5 6 6 4 4 13 13 4 4 12 12 9 9 31 31 9 9 32 32 12 12 33 33 13 13 34 34 5 5 35 35 16 16 20 20 16 16 19 19 17 17 37 37 17 17 38 38 2 2 19 19 20 20 39 39 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 24 24 24 4 4 4 4 6 6 6 6 10 10 10 10 10 10 8 8 8 8 9 9 9 9 7 7 16 16 7 7 7 7 11 11 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 19 23 41 42 43 8 9 8 9 7 11 7 11 25 26 27 25 26 27 1 7 1 7 12 13 12 13 6 8 17 35 5 8 5 8 28 29 30 28 29 30 1 4 1 4 14 31 14 31 15 32 15 32 18 33 18 33 18 34 18 34 15 36 15 36 14 36 14 36 19 20 19 20 21 37 21 37 22 38 22 38 2 23 2 23 23 39 23 39 22 40 22 40 21 40 21 40 179.9383 -0.0127 -63.2108 -179.9819 63.2486 -5.1257 160.5461 136.0551 -58.2731 3.9764 -178.0895 -136.0674 41.8667 34.7176 -85.3237 155.2237 170.5254 50.4841 -68.9685 179.8893 4.3637 14.8099 -160.7158 167.0381 -12.9969 -29.9983 149.9668 90.0 -90.1032 -179.9893 0.048 178.6792 -1.2305 0.901 -179.0086 176.3176 56.6602 -63.6324 -6.0868 -125.7441 113.9633 2.1628 178.1072 -177.9173 -1.9729 179.9843 -1.8254 0.019 178.2093 -179.9758 -2.3846 -0.0104 177.5807 -0.0207 179.6095 -178.2874 1.3429 0.0037 179.4816 -177.6925 1.7854 0.0138 -179.955 -179.6167 0.4144 -0.0053 179.9636 -179.4835 0.4854 179.9808 -0.0229 -0.0547 179.9415 179.9875 0.006 -0.0087 -179.9902 -179.9834 0.0064 0.0128 -179.9974 -179.9485 0.0026 0.0333 179.9843 -0.0108 179.9939 179.999 0.0037 179.9503 -0.0425 -0.0008 -179.9936 0.0049 179.9982 -179.9998 -0.0065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 258 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 43 43 43 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= 16653 NPrTT= 85639 LenC2= 13146 LenP2D= 40839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.37D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00658 0.00820 0.01098 0.01267 0.01335 0.01405 0.01462 0.01641 0.01908 0.01925 0.01947 0.02038 0.02133 0.02134 0.02148 0.02155 0.02156 0.02156 0.02157 0.02158 0.02159 0.02160 0.02164 0.02176 0.02192 0.02207 0.02222 0.02230 0.02276 0.02570 0.03379 0.03566 0.04401 0.07114 0.07417 0.07620 0.07757 0.10039 0.10698 0.14145 0.15792 0.15827 0.15912 0.15971 0.15992 0.15998 0.15998 0.16000 0.16000 0.16000 0.16001 0.16007 0.16014 0.16028 0.16052 0.16065 0.16116 0.17354 0.19326 0.21220 0.21969 0.22011 0.22112 0.22169 0.23138 0.23276 0.23490 0.23689 0.23864 0.24510 0.24676 0.24887 0.25034 0.25411 0.25912 0.29740 0.32512 0.32797 0.33236 0.34066 0.34177 0.34209 0.34251 0.34267 0.34283 0.34321 0.34433 0.34601 0.35164 0.35216 0.35237 0.35259 0.35263 0.35273 0.35285 0.35359 0.35412 0.35826 0.37540 0.38965 0.40265 0.42061 0.42112 0.42384 0.42720 0.43028 0.43588 0.43881 0.45728 0.46108 0.46291 0.46482 0.46544 0.46654 0.47589 0.47943 0.48731 0.54208 0.55978 0.60498 0.74292 0.94286 RFO step: Lambda=-1.97573122D-07. 1 2 3 0.00152760 0.00000103 0.00000000 0.00000068 0.00000038 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 D96 D97 2.39552 2.65630 2.76635 2.70684 2.64235 2.79461 2.73059 2.70029 2.63553 2.49457 2.64428 2.82861 2.79221 2.67930 2.68252 2.07920 2.09306 2.08053 2.08185 2.08912 2.09195 2.66597 2.06412 2.66625 2.06989 2.67322 2.07006 2.67266 2.07061 2.78139 2.08717 2.67714 2.69637 2.06969 2.67400 2.07069 2.65381 2.06662 2.67697 2.68152 2.07143 2.06747 2.09346 2.07859 2.09347 2.05075 1.87267 2.04625 2.13188 1.91038 2.10542 2.19061 2.12498 1.92453 2.13710 2.22141 2.13758 2.25613 1.88928 2.16754 2.29037 1.82478 2.07188 2.11172 2.09924 1.91926 1.94595 1.88833 1.90229 1.89667 1.91071 1.87455 1.95378 1.96149 1.90248 1.88633 1.88353 2.08339 2.08545 2.11413 2.08841 2.08984 2.10428 2.10749 2.08103 2.09465 2.10170 2.08501 2.09630 2.11324 2.12722 2.04273 2.07262 2.12760 2.08296 2.08579 2.09899 2.09837 2.10201 2.10938 2.07179 2.08980 2.06751 2.12588 2.00916 2.17417 2.09985 2.11566 2.09268 2.07484 2.07609 2.11695 2.09015 1.94448 1.83434 1.94450 1.91395 1.91122 1.91392 -3.13758 0.00402 -1.07466 3.13693 1.06536 0.07065 2.82291 2.54763 -0.98330 -0.07549 3.04913 -2.51259 0.61202 0.95608 -1.15598 3.02516 -2.95463 1.21650 -0.88555 3.07233 -0.03890 0.34360 -2.76762 2.71786 -0.45208 -0.87898 2.23428 -3.11215 0.05300 -3.13680 0.00108 -3.07079 0.05160 0.08881 -3.07199 3.02106 0.93336 -1.18974 -0.14055 -2.22824 1.93184 0.00559 3.11379 -3.11507 -0.00688 3.12080 0.00083 0.00734 -3.11263 -3.13783 -0.03491 -0.02502 3.07790 0.01482 -3.13309 3.13443 -0.01348 0.02073 -3.14111 -3.08186 0.03948 -0.01911 3.13162 3.12885 -0.00360 0.00113 3.13359 -3.12008 0.01238 3.13824 -0.00220 0.00019 -3.14025 -3.13962 0.00032 0.00086 3.14079 3.14012 0.00008 -0.00032 -3.14036 3.14072 -0.00088 0.00075 -3.14085 -0.00021 -3.14100 3.13978 -0.00101 -3.14125 -0.00006 0.00034 3.14153 0.00020 -3.14100 3.14100 -0.00020 0.00012 -0.00005 -0.00007 -0.00005 0.00004 -0.00003 -0.00004 -0.00002 0.00006 -0.00011 -0.00008 -0.00002 0.00002 0.00005 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00006 -0.00003 -0.00001 0.00004 0.00017 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00004 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00002 -0.00010 -0.00013 -0.00003 -0.00005 0.00005 0.00011 0.00000 0.00006 0.00005 0.00010 0.00008 0.00013 -0.00003 -0.00001 -0.00009 -0.00008 -0.00002 -0.00004 -0.00007 -0.00009 0.00046 0.00035 0.00011 0.00000 -0.00014 -0.00015 -0.00003 -0.00004 0.00010 0.00023 0.00000 0.00012 -0.00005 0.00002 -0.00004 0.00003 0.00005 0.00001 -0.00008 -0.00012 0.00011 0.00017 0.00002 0.00009 -0.00006 -0.00013 -0.00002 -0.00009 0.00007 -0.00013 -0.00020 0.00004 0.00024 0.00008 -0.00014 0.00004 -0.00001 -0.00014 -0.00015 -0.00004 0.00013 0.00011 -0.00004 -0.00002 0.00002 0.00003 0.00004 0.00005 -0.00004 0.00000 -0.00003 0.00007 -0.00001 0.00003 0.00001 -0.00005 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00005 0.00001 0.00005 -0.00004 0.00001 0.00002 0.00004 0.00001 0.00003 0.00003 0.00002 -0.00028 -0.00051 -0.00006 -0.00013 0.00007 0.00050 0.00000 0.00001 -0.00002 0.00019 -0.00017 -0.00004 0.00012 -0.00023 0.00012 0.00001 -0.00001 0.00000 -0.00001 0.00011 -0.00016 0.00007 -0.00005 0.00004 -0.00008 -0.00004 0.00020 -0.00018 0.00006 0.00002 -0.00005 0.00003 0.00002 0.00000 0.00004 -0.00005 0.00006 -0.00008 0.00001 0.00004 -0.00008 0.00004 0.00000 -0.00001 0.00001 -0.00004 0.00004 0.00000 -0.00005 0.00005 0.00000 -0.00001 -0.00004 0.00005 0.00001 -0.00002 0.00001 0.00009 -0.00009 0.00000 -0.00002 0.00000 0.00003 0.00001 -0.00011 0.00010 0.00003 0.00006 0.00008 -0.00002 -0.00011 -0.00003 0.00002 -0.00006 -0.00003 -0.00005 -0.00009 -0.00032 -0.00059 -0.00145 -0.00172 0.00060 0.00010 0.00167 0.00118 0.00133 0.00118 0.00117 0.00026 0.00010 0.00009 0.00002 -0.00007 0.00037 0.00028 0.00123 0.00137 0.00087 0.00101 0.00027 0.00108 0.00068 0.00029 0.00002 -0.00065 0.00055 -0.00012 0.00086 0.00115 0.00100 0.00027 0.00056 0.00041 -0.00041 -0.00029 0.00032 0.00043 0.00008 0.00003 -0.00007 -0.00011 -0.00010 -0.00038 0.00005 -0.00024 0.00006 0.00010 0.00010 0.00014 -0.00002 0.00006 0.00027 0.00034 -0.00003 0.00000 -0.00007 -0.00004 0.00001 -0.00002 -0.00007 -0.00009 0.00010 -0.00006 0.00048 0.00032 -0.00022 -0.00022 -0.00006 -0.00006 0.00019 0.00029 0.00003 0.00012 -0.00004 0.00003 -0.00004 0.00003 0.00004 -0.00002 -0.00006 -0.00012 0.00011 0.00015 0.00004 0.00007 -0.00007 -0.00010 -0.00001 -0.00005 2.39559 2.65616 2.76615 2.70688 2.64258 2.79469 2.73045 2.70033 2.63552 2.49444 2.64413 2.82857 2.79234 2.67941 2.68248 2.07918 2.09308 2.08056 2.08189 2.08917 2.09191 2.66597 2.06409 2.66632 2.06989 2.67325 2.07007 2.67262 2.07062 2.78138 2.08719 2.67716 2.69635 2.06969 2.67397 2.07070 2.65386 2.06663 2.67702 2.68148 2.07143 2.06750 2.09350 2.07860 2.09350 2.05079 1.87269 2.04597 2.13137 1.91032 2.10529 2.19068 2.12548 1.92453 2.13712 2.22139 2.13778 2.25596 1.88925 2.16767 2.29014 1.82489 2.07190 2.11170 2.09924 1.91925 1.94606 1.88817 1.90236 1.89661 1.91075 1.87447 1.95373 1.96169 1.90230 1.88639 1.88355 2.08334 2.08548 2.11415 2.08840 2.08988 2.10423 2.10755 2.08096 2.09466 2.10173 2.08493 2.09635 2.11324 2.12721 2.04273 2.07259 2.12764 2.08296 2.08574 2.09903 2.09837 2.10200 2.10934 2.07184 2.08981 2.06748 2.12589 2.00924 2.17409 2.09986 2.11564 2.09268 2.07486 2.07610 2.11684 2.09025 1.94451 1.83440 1.94458 1.91393 1.91111 1.91389 -3.13756 0.00396 -1.07469 3.13688 1.06527 0.07033 2.82232 2.54618 -0.98502 -0.07490 3.04922 -2.51092 0.61320 0.95741 -1.15480 3.02633 -2.95438 1.21660 -0.88546 3.07235 -0.03897 0.34397 -2.76735 2.71909 -0.45070 -0.87811 2.23529 -3.11188 0.05408 -3.13612 0.00136 -3.07077 0.05095 0.08936 -3.07211 3.02192 0.93451 -1.18874 -0.14027 -2.22768 1.93225 0.00519 3.11349 -3.11476 -0.00645 3.12088 0.00086 0.00728 -3.11274 -3.13793 -0.03529 -0.02497 3.07766 0.01488 -3.13299 3.13453 -0.01334 0.02072 -3.14106 -3.08159 0.03982 -0.01913 3.13162 3.12878 -0.00365 0.00114 3.13357 -3.12014 0.01229 3.13835 -0.00226 0.00067 -3.13993 -3.13983 0.00010 0.00080 3.14073 3.14031 0.00037 -0.00029 -3.14023 3.14068 -0.00085 0.00071 -3.14082 -0.00017 -3.14102 3.13971 -0.00114 -3.14114 0.00009 0.00038 -3.14158 0.00013 -3.14110 3.14099 -0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000023 0.007537 0.001528 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.799228e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 3 3 4 4 5 5 6 6 7 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 23 24 24 24 8 21 24 4 6 10 8 9 7 16 7 11 8 12 13 25 26 27 28 29 30 14 31 15 32 18 33 18 34 17 35 19 20 36 21 37 22 38 23 23 39 40 41 42 43 1.2677 1.4057 1.4639 1.4324 1.3983 1.4788 1.445 1.4289 1.3947 1.3201 1.3993 1.4968 1.4776 1.4178 1.4195 1.1003 1.1076 1.101 1.1017 1.1055 1.107 1.4108 1.0923 1.4109 1.0953 1.4146 1.0954 1.4143 1.0957 1.4718 1.1045 1.4167 1.4269 1.0952 1.415 1.0958 1.4043 1.0936 1.4166 1.419 1.0962 1.0941 1.1078 1.0999 1.1078 -DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 21 4 4 6 3 3 8 7 3 3 7 5 5 6 1 1 4 4 4 12 3 3 3 25 25 26 6 6 6 28 28 29 9 9 14 9 9 15 12 12 18 13 13 18 5 5 17 16 16 19 14 14 15 17 17 21 17 17 22 2 2 19 20 20 23 21 21 22 2 2 2 41 41 42 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 24 6 10 10 8 9 9 16 7 11 11 6 8 8 4 7 7 12 13 13 25 26 27 26 27 27 28 29 30 29 30 30 14 31 31 15 32 32 18 33 33 18 34 34 17 35 35 19 20 20 15 36 36 21 37 37 22 38 38 19 23 23 23 39 39 22 40 40 41 42 43 42 43 43 117.4995 107.2962 117.2417 122.1479 109.4568 120.6318 125.5129 121.7521 110.2674 122.447 127.2773 122.4746 129.2665 108.248 124.1912 131.2286 104.5521 118.7102 120.9925 120.2773 109.9656 111.4945 108.1933 108.9933 108.671 109.4758 107.4038 111.9431 112.3852 109.0039 108.0789 107.9183 119.3696 119.4877 121.1308 119.6569 119.7391 120.5664 120.75 119.2344 120.0146 120.4183 119.4622 120.1093 121.0796 121.8805 117.0396 118.7526 121.9025 119.3448 119.507 120.263 120.2279 120.4363 120.8587 118.705 119.7365 118.4594 121.8041 115.1162 124.571 120.3127 121.2187 119.9019 118.8794 118.951 121.2924 119.7566 111.4107 105.1 111.4116 109.6614 109.5046 109.6598 -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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D95 D96 24 24 21 21 21 6 6 10 10 4 4 10 10 4 4 4 6 6 6 3 3 9 9 3 3 8 8 16 16 7 7 3 3 11 11 3 3 3 7 7 7 5 5 6 6 4 4 13 13 4 4 12 12 9 9 31 31 9 9 32 32 12 12 33 33 13 13 34 34 5 5 35 35 16 16 20 20 16 16 19 19 17 17 37 37 17 17 38 38 2 2 19 19 20 20 39 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 21 21 24 24 24 4 4 4 4 6 6 6 6 10 10 10 10 10 10 8 8 8 8 9 9 9 9 7 7 16 16 7 7 7 7 11 11 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 19 23 41 42 43 8 9 8 9 7 11 7 11 25 26 27 25 26 27 1 7 1 7 12 13 12 13 6 8 17 35 5 8 5 8 28 29 30 28 29 30 1 4 1 4 14 31 14 31 15 32 15 32 18 33 18 33 18 34 18 34 15 36 15 36 14 36 14 36 19 20 19 20 21 37 21 37 22 38 22 38 2 23 2 23 23 39 23 39 22 40 22 40 21 40 21 -179.7699 0.2303 -61.5735 179.7328 61.0406 4.0477 161.7408 145.9682 -56.3387 -4.3253 174.702 -143.961 35.0663 54.7792 -66.2327 173.3291 -169.288 69.7001 -50.7382 176.0313 -2.2289 19.687 -158.5732 155.7218 -25.9021 -50.3616 128.0146 -178.3128 3.0368 -179.7252 0.0618 -175.9431 2.9567 5.0884 -176.0118 173.094 53.4778 -68.167 -8.0527 -127.6689 110.6863 0.3205 178.4069 -178.4806 -0.3942 178.8088 0.0475 0.4207 -178.3406 -179.7842 -2.0002 -1.4334 176.3506 0.8493 -179.5127 179.5896 -0.7723 1.188 -179.9726 -176.5773 2.2621 -1.0947 179.4288 179.27 -0.2064 0.0647 179.5413 -178.7672 0.7094 179.808 -0.1263 0.0111 -179.9232 -179.8869 0.0182 0.0491 179.9542 179.9158 0.0046 -0.0181 -179.9293 179.95 -0.0502 0.0429 -179.9573 -0.0122 -179.9662 179.896 -0.0581 -179.9806 -0.0035 0.0196 -180.0033 0.0115 -179.9659 179.966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2221999999998 AuxInfo=1/0/N:11,10,24,18,14,15,22,20,12,13,23,19,16,6,17,9,21,7,8,5,3,4,1,2/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1/rA:43O1ONNN2C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s5s6;s1s4s7;s4;s3;s6;s9;s9;s12;s13;s5;s16;s14s15;s17;s17;s2s19;s20;s21s22;s2;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s18;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.693276 0.000000 3.469274 9.027705 0.000000 2.379046 8.970099 1.404948 0.000000 2.883911 6.027244 3.598235 3.607933 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12.406220 10.266054 11.961127 12.724643 13.074916 13.784288 6.478507 5.139445 13.954124 4.090621 5.190283 2.776712 4.230110 2.873292 1.107817 13.188439 12.477625 12.693561 9.356728 10.910699 10.884347 11.350877 12.716499 13.360419 14.568590 6.700008 14.857883 4.515924 6.224163 4.750242 2.380560 1.809425 1.804729 0.000000 0.5293808 0.0882372 0.0773052 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= 261 261 261 261 261 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 16653 NPrTT= 85639 LenC2= 13013 LenP2D= 40267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 7.51D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 260 260 260 260 260 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1048.22647542387 -1048.00522243336 0.221252990509 -1048.49629362769 -0.491071194327 -1048.53182262981 -0.035529002118 -1048.64375627566 -0.111933645859 -1048.66391567657 -0.020159400905 -1048.66642576334 -0.002510086768 -1048.66695494936 -0.000529186026 -1048.66705903093 -0.000104081564 -1048.66709286278 -0.000033831858 -1048.66709219375 0.000000669030 -1048.66709364002 -0.000001446265 -1048.66709375982 -0.000000119803 -1048.66709380804 -0.000000048216 -1048.66709381707 -0.000000009033 -1048.66709381739 -0.000000000314 -1048.66709381741 -0.000000000023 -1048.66709381746 -0.000000000050 -1048.66709382 18 1.045210622697e+03 -6.195121923644e+03 2.225434882988e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763115431. IVT= 254380 IEndB= 254380 NGot= 4160749568 MDV= 3408492818 LenX= 3408492818 LenY= 3408415093 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.67729599e-01 1.29546816e+00 -1.08007746e+00 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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000202395 -0.063261538 0.034797380 0.007463320 -0.016069866 -0.030191465 0.017536946 -0.003557365 -0.028746643 0.007648001 -0.001422874 0.012289174 -0.029644770 0.001002166 0.006545091 -0.006080650 0.035462695 -0.017935111 0.048050072 -0.016462767 0.012597057 -0.027431240 0.035535567 -0.013176214 -0.009053538 0.011961756 -0.000375535 0.001602730 0.010352777 0.005019441 0.004151421 0.001198054 -0.001341391 -0.003861370 -0.008646384 0.019357934 0.004808418 0.007884665 -0.015451030 0.000463827 -0.003312248 0.001460014 0.003984113 0.000634843 -0.003885479 -0.018633349 -0.007686828 -0.004744869 0.033911471 0.004320720 -0.005187644 0.013873638 -0.009661408 -0.003033691 -0.003459735 -0.010780061 -0.017667161 -0.012957084 0.013588006 0.027061629 -0.005921896 0.004747419 0.010643646 0.004662663 0.003994042 0.004967808 -0.009698859 0.008511884 0.017718901 -0.015787040 -0.009135973 -0.009200238 0.001909488 -0.007824361 -0.001660218 0.000108260 0.006325531 0.007932792 -0.001454175 0.002434723 -0.004719436 -0.003728955 -0.002329558 0.002766579 0.001859640 0.002632354 -0.007313126 0.002248020 0.008501547 0.001038155 -0.007552061 0.002573004 0.001204230 -0.005240099 0.004618039 -0.001605015 -0.000041703 -0.004222014 0.004333917 0.003295435 0.001761284 -0.005035479 0.000544945 -0.000966810 -0.001740345 0.005517656 -0.003807926 -0.001010331 0.001902994 -0.002794526 -0.004989265 0.008266486 0.001133767 -0.000433393 -0.003139487 0.002118712 0.004929669 -0.005637716 -0.003259622 -0.003375139 -0.002499312 0.000074077 0.008776273 0.001848563 -0.002918987 -0.005548376 -0.004037463 0.006753482 0.004926903 0.063261538 0.013081637 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1048.71341302344 -1048.71347329994 -0.000060276500 -1048.71347076666 0.000002533285 -1048.71344556168 0.000025204982 -1048.71344512236 0.000000439322 -1048.71344593828 -0.000000815929 -1048.71344616379 -0.000000225503 -1048.71344624713 -0.000000083343 -1048.71344624931 -0.000000002177 -1048.71344624957 -0.000000000266 -1048.71344624961 -0.000000000035 -1048.71344625 11 1.043584030502e+03 -6.132313414410e+03 2.195171926776e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763115431. IVT= 254380 IEndB= 254380 NGot= 4160749568 MDV= 3408492818 LenX= 3408492818 LenY= 3408415093 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= 38781 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.786519 -18.730915 -14.086365 -14.073545 -13.992723 -9.995377 -9.961764 -9.958832 -9.958725 -9.952807 -9.946818 -9.931665 -9.924628 -9.915422 -9.914191 -9.911017 -9.910527 -9.909507 -9.908717 -9.907639 -9.902597 -9.902220 -9.896585 -9.890079 -0.983442 -0.961864 -0.925187 -0.845557 -0.817323 -0.770905 -0.769867 -0.741301 -0.694088 -0.685671 -0.682339 -0.680347 -0.646655 -0.639111 -0.625633 -0.594702 -0.566313 -0.557888 -0.538933 -0.536025 -0.512235 -0.500000 -0.482867 -0.468551 -0.450909 -0.445785 -0.436298 -0.435292 -0.425755 -0.408484 -0.407876 -0.405170 -0.398996 -0.394064 -0.388941 -0.383070 -0.381016 -0.377437 -0.373053 -0.366353 -0.361379 -0.358511 -0.342491 -0.340753 -0.331875 -0.323101 -0.313977 -0.312690 -0.310448 -0.308015 -0.294658 -0.274225 -0.272622 -0.253955 -0.234043 -0.230608 -0.225166 -0.199347 -0.188092 -0.183301 -0.174133 -0.078303 -0.057346 -0.042804 -0.029025 -0.024929 0.011675 0.048860 0.051278 0.069734 0.073775 0.082324 0.087895 0.094591 0.099237 0.102015 0.105284 0.118433 0.119820 0.128643 0.131918 0.134280 0.138164 0.142124 0.148003 0.151778 0.154566 0.158393 0.161102 0.166983 0.172035 0.175449 0.180561 0.189919 0.193550 0.199435 0.200786 0.207237 0.219780 0.223536 0.228681 0.231132 0.235258 0.236657 0.242003 0.249723 0.256774 0.266673 0.270755 0.274939 0.282253 0.285028 0.287193 0.293254 0.293686 0.301733 0.308571 0.315340 0.323676 0.329569 0.336635 0.341361 0.342738 0.348824 0.351980 0.358031 0.359881 0.361029 0.367856 0.371972 0.379598 0.383230 0.388222 0.389552 0.395630 0.400894 0.406151 0.410148 0.412567 0.415805 0.422844 0.424298 0.430363 0.436430 0.438919 0.444725 0.450041 0.458933 0.463686 0.474050 0.476034 0.493239 0.499742 0.505874 0.515638 0.520812 0.536516 0.543832 0.568201 0.572967 0.587162 0.600828 0.607853 0.613212 0.621298 0.627368 0.643787 0.653379 0.655896 0.659729 0.669295 0.683959 0.694472 0.710739 0.716823 0.731570 0.745473 0.768866 0.771593 0.789938 0.798545 0.828515 0.837147 0.854406 0.862143 0.880021 0.897919 0.905715 0.915392 0.917745 0.942950 0.947996 0.963854 0.974757 0.976103 0.986586 0.993072 1.016066 1.032021 1.036321 1.047328 1.047997 1.051467 1.070314 1.077079 1.088651 1.097606 1.106886 1.114932 1.118521 1.132537 1.156549 1.159433 1.176586 1.198328 1.206741 1.225186 1.253744 1.284747 1.296622 1.314021 1.327417 1.384119 1.435379 1.477050 1.491013 1.531786 1.551045 1.736928 1.787730 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6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13251 0.85918 0.97111 0.86874 1.27621 1.04000 1.06203 0.42539 0.23636 0.39938 1.13234 0.85936 0.94552 0.90232 1.00482 1.11176 1.31153 0.18524 0.33896 0.48023 1.15931 0.83088 0.83329 0.76551 1.00362 0.85041 1.16889 0.06854 0.05337 0.37623 1.15927 0.83086 0.82477 0.78086 0.99499 0.85165 1.19353 0.13777 0.05857 0.44148 1.15965 0.83040 0.87804 0.72546 0.95074 1.14389 0.85486 0.01154 0.19878 0.28879 1.17439 0.81392 0.76461 0.35342 0.81815 0.94704 0.79040 -0.11092 -0.05129 0.20230 1.17421 0.81406 0.74721 0.42010 0.86549 0.89518 0.87264 0.07332 0.05727 0.25395 1.17451 0.81392 0.78827 0.20286 0.82402 0.89587 0.78031 0.11685 0.07049 0.17724 1.17437 0.81410 0.76404 0.32788 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-0.03237 0.19946 1.17441 0.81409 0.75360 0.53210 0.92417 0.92477 0.75497 -0.02246 0.10710 0.24835 1.17433 0.81414 0.74713 0.53222 0.93470 0.89764 0.80000 0.15719 0.02880 0.28497 1.17435 0.81432 0.74820 0.68567 0.69388 0.97838 0.96251 0.05864 0.23292 0.18770 0.51040 0.21753 0.50842 0.24621 0.51072 0.23998 0.50194 0.20848 0.50621 0.25573 0.50628 0.25716 0.51005 0.20949 0.51412 0.22760 0.51539 0.25482 0.51584 0.25609 0.50882 0.21711 0.51553 0.25376 0.51018 0.23343 0.51235 0.22426 0.51640 0.26375 0.51578 0.24398 0.51176 0.26873 0.51312 0.24245 0.51172 0.26842 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.270924 -0.272086 -0.110048 -0.273747 -0.042156 0.297980 -0.173446 0.155661 0.436198 -0.654141 -0.776939 -0.361301 -0.380330 -0.212731 -0.212272 -0.358220 0.461685 -0.250018 -0.498747 -0.411853 0.330204 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0.000000731 -0.000006374 -0.000008749 -0.000014852 -0.000004652 -0.000005063 0.000005788 0.000001592 0.000006530 0.000002573 -0.000001333 -0.000002054 -0.000003166 0.000004003 -0.000002571 0.000000955 0.000005989 -0.000000403 -0.000000681 0.000010779 0.000000566 -0.000009806 -0.000000290 0.000003339 -0.000003588 -0.000011789 -0.000015973 0.000005714 -0.000009220 0.000013656 0.000007003 -0.000005178 -0.000004388 0.000002361 -0.000012555 0.000006511 -0.000002487 302.2221999999998 AuxInfo=1/0/N:11,10,24,18,14,15,22,20,12,13,23,19,16,6,17,9,21,7,8,5,3,4,1,2/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1/rA:43O1ONNN2C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s5s6;s1s4s7;s4;s3;s6;s9;s9;s12;s13;s5;s16;s14s15;s17;s17;s2s19;s20;s21s22;s2;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s18;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000051032 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H19N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2221999999998 0 1 AuxInfo=1/0/N:11,10,24,18,14,15,22,20,12,13,23,19,16,6,17,9,21,7,8,5,3,4,1,2/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1/rA:43O1ONNN2C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s5s6;s1s4s7;s4;s3;s6;s9;s9;s12;s13;s5;s16;s14s15;s17;s17;s2s19;s20;s21s22;s2;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s18;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29713.inp" -scrdir="/scratch/" chk=000051032-Freq.chk nprocshared=8 mem=31GB #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 000051032 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000174 0.000047 0.057407 0.018635 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.730742e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1844.8439828689 278 652 278 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2221999999998 AuxInfo=1/0/N:11,10,24,18,14,15,22,20,12,13,23,19,16,6,17,9,21,7,8,5,3,4,1,2/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1/rA:43O1ONNN2C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s5s6;s1s4s7;s4;s3;s6;s9;s9;s12;s13;s5;s16;s14s15;s17;s17;s2s19;s20;s21s22;s2;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s18;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.084975 0.000000 3.562239 9.512439 0.000000 2.398660 9.044848 1.432397 0.000000 3.198265 6.069360 3.621294 3.682101 0.000000 3.574514 8.500940 1.398269 2.279885 2.449239 0.000000 2.501819 7.232834 2.295367 2.311723 1.394664 1.399293 0.000000 1.267653 7.605518 2.349161 1.444969 2.595551 2.331541 1.477574 0.000000 3.013329 10.018859 2.485835 1.428933 5.005175 3.612271 3.673967 2.555107 0.000000 4.785850 10.807340 1.478843 2.485559 4.876993 2.518479 3.616241 3.642190 3.082077 0.000000 5.002440 8.990377 2.538014 3.715985 3.056557 1.496834 2.595325 3.793062 4.976214 3.082846 0.000000 3.045766 10.087039 3.731551 2.449194 5.719437 4.726772 4.500009 3.124505 1.417825 4.231215 6.154974 0.000000 4.243855 11.080989 2.941439 2.479089 5.887769 4.196670 4.558903 3.690880 1.419531 3.261092 5.352160 2.460648 0.000000 4.288380 11.208179 4.901944 3.739208 7.066345 6.007768 5.849778 4.476890 2.441821 5.224610 7.399321 1.410771 2.825449 0.000000 5.211021 12.115579 4.335053 3.761612 7.208816 5.605181 5.900105 4.892661 2.446999 4.474063 6.751336 2.832675 1.410921 2.443810 0.000000 3.090454 4.863290 4.661384 4.376558 1.320073 3.656767 2.371787 3.025215 5.560578 5.963609 4.374953 6.009842 6.569068 7.316595 7.787651 0.000000 4.477270 3.697322 6.016684 5.836490 2.432062 4.880632 3.728653 4.496760 7.026420 7.282836 5.294257 7.455036 8.001654 8.742953 9.219133 1.471847 0.000000 5.236942 12.180999 5.152781 4.258245 7.727618 6.383427 6.451828 5.218178 2.829541 5.330151 7.663748 2.456046 2.451865 1.414609 1.414312 8.121552 9.557229 0.000000 4.984701 2.380469 7.143492 6.749648 3.696631 6.121284 4.857398 5.328645 7.810047 8.438868 6.664427 8.028512 8.854995 9.239560 9.971331 2.485828 1.416681 10.151605 0.000000 5.617854 4.235154 6.462840 6.580913 2.908485 5.163424 4.302409 5.385122 7.867373 7.631580 5.167042 8.470843 8.728945 9.792280 10.022754 2.534161 1.426857 10.509860 2.454413 0.000000 6.398780 1.405650 8.439352 8.127345 4.887090 7.336236 6.144848 6.719183 9.210980 9.714037 7.706004 9.442797 10.229132 10.646013 11.354865 3.791597 2.457697 11.552116 1.415018 2.832854 0.000000 6.889168 3.764575 7.861966 7.976049 4.310784 6.549554 5.705266 6.751301 9.247372 9.012912 6.449439 9.808141 10.108903 11.115410 11.388260 3.809582 2.448650 11.855241 2.817732 1.404337 2.442612 0.000000 7.241370 2.498469 8.765010 8.677736 5.144764 7.530641 6.511398 7.343591 9.866729 9.980346 7.624488 10.261634 10.807211 11.520580 12.015332 4.319104 2.847662 12.349571 2.456100 2.459965 1.416592 1.418998 0.000000 8.539893 1.463890 10.855876 10.455233 7.334221 9.782475 8.564081 9.022578 11.456835 12.137383 10.148978 11.548560 12.497842 12.669946 13.546271 6.195195 4.909248 13.632992 3.721441 5.139692 2.453383 4.306116 2.888425 0.000000 5.120127 11.554368 2.123378 2.733738 5.720253 3.410200 4.383618 4.107933 2.777815 1.100264 4.083485 3.888078 2.613753 4.635145 3.631644 6.730195 8.107236 4.534470 9.199841 8.547551 10.516815 9.941977 10.861318 12.918803 0.000000 4.908972 10.798311 2.148045 2.842432 5.038955 2.920137 3.849409 3.846575 3.508974 1.107601 3.442097 4.385907 3.979838 5.435263 5.106535 6.056268 7.350577 5.744331 8.466384 7.722072 9.731369 9.082341 10.016932 12.123409 1.797388 0.000000 5.625120 11.218338 2.101380 3.391693 5.169636 2.741491 4.062096 4.408323 4.047434 1.100967 2.750470 5.278068 4.005956 6.231270 5.199072 6.376936 7.588875 6.203769 8.840975 7.741089 10.043444 9.083220 10.162195 12.491685 1.788379 1.803343 0.000000 5.179944 8.198784 3.405717 4.373893 2.592077 2.107281 2.678897 4.095635 5.709334 4.133417 1.101667 6.810521 6.183887 8.104888 7.591818 3.858946 4.532914 8.454264 5.940915 4.206867 6.866616 5.431924 6.662466 9.283030 5.136714 4.410955 3.851328 0.000000 5.656858 9.747181 2.842540 4.152899 3.868890 2.167810 3.360101 4.432944 5.230393 3.237393 1.105513 6.534699 5.313148 7.665710 6.663353 5.176551 6.064931 7.730391 7.439285 5.864131 8.450901 7.099301 8.313501 10.881107 4.081243 3.852933 2.634215 1.796944 0.000000 5.571214 9.562852 2.943338 4.151451 3.753680 2.174413 3.277663 4.363065 5.388082 3.010182 1.107011 6.497923 5.808814 7.744083 7.176916 5.025761 5.909716 8.045249 7.265562 5.736232 8.279228 6.970925 8.161708 10.700602 4.080797 3.077023 2.576938 1.787753 1.789042 0.000000 2.562265 9.399152 4.030341 2.659176 5.419962 4.795045 4.332569 2.911079 2.174382 4.618247 6.247955 1.092285 3.445620 2.185566 3.924811 5.544077 6.947106 3.450909 7.415445 8.042234 8.820497 9.339532 9.704018 10.860580 4.486524 4.567809 5.691720 6.791695 6.793809 6.541503 0.000000 4.680566 11.188057 2.646152 2.712790 5.723992 3.831593 4.437719 3.906419 2.181151 2.941754 4.775076 3.449388 1.095339 3.919696 2.182267 6.560496 7.938451 3.446364 8.911034 8.507040 10.239616 9.879971 10.687122 12.565367 2.379588 3.882522 3.423420 5.638054 4.546377 5.288108 4.344047 0.000000 4.771332 11.437210 5.854582 4.614570 7.750144 6.893646 6.608146 5.174563 3.431924 6.170703 8.315032 2.167886 3.920827 1.095428 3.438123 7.857847 9.241920 2.179762 9.602302 10.377047 10.991890 11.660476 11.958534 12.894414 5.612335 6.259981 7.210157 8.976546 8.652935 8.627310 2.510585 5.014839 0.000000 6.190369 12.974490 4.995954 4.645990 7.977285 6.260293 6.685041 5.803434 3.438020 5.015077 7.267564 3.928346 2.170731 3.439032 1.095721 8.622232 10.027564 2.180755 10.822239 10.757743 12.184288 12.115904 12.791081 14.387355 4.095044 5.749445 5.569787 8.138041 7.022212 7.705967 5.020417 2.507174 4.347128 0.000000 2.345099 4.894133 4.775413 4.156658 2.121922 4.044980 2.648979 2.713927 5.161670 6.096335 5.039962 5.380654 6.272515 6.630657 7.377133 1.104483 2.205507 7.539633 2.667946 3.501490 4.080853 4.653621 4.904010 6.320082 6.736859 6.160311 6.674832 4.705683 5.831155 5.669225 4.820165 6.438307 7.067259 8.275726 0.000000 6.231093 13.086869 6.223850 5.353449 8.799908 7.468046 7.537640 6.288266 3.924770 6.326553 8.728401 3.447222 3.444026 2.182265 2.181621 9.155735 10.577979 1.095232 11.119464 11.556981 12.513070 12.890331 13.348225 14.536338 5.461520 6.729968 7.165187 9.530394 8.752599 9.101649 4.356557 4.351955 2.514532 2.515394 8.534653 0.000000 4.531812 2.557013 7.173002 6.566730 4.025958 6.318847 4.962104 5.121779 7.488787 8.484908 7.077519 7.531001 8.592393 8.669165 9.610106 2.709390 2.190925 9.651722 1.095765 3.455896 2.166198 3.913325 3.438873 4.017875 9.155353 8.493943 9.009264 6.487007 7.866034 7.682622 6.857017 8.775069 8.933446 10.502995 2.421367 10.574125 0.000000 5.651440 5.327592 5.866900 6.205470 2.581495 4.502083 3.895646 5.175887 7.546234 6.949461 4.270024 8.300321 8.312624 9.640733 9.657931 2.741015 2.172347 10.263857 3.435917 1.093607 3.926237 2.187902 3.459721 6.216098 7.906487 7.077512 6.939072 3.244761 4.923685 4.827001 7.968205 7.984534 10.313392 10.338757 3.831279 11.330980 4.349939 0.000000 7.786235 4.661228 8.391985 8.663272 4.985303 7.029222 6.357140 7.526526 9.973635 9.464400 6.701203 10.628416 10.764792 11.951282 12.079671 4.700054 3.443882 12.632395 3.913856 2.169910 3.431611 1.096152 2.171994 4.958926 10.432027 9.546591 9.415219 5.625278 7.272997 7.167911 10.206300 10.447082 12.546423 12.759527 5.625461 13.680494 5.009390 2.527222 0.000000 8.321155 2.791343 9.832310 9.769317 6.215903 8.577695 7.590704 8.437591 10.959105 11.032329 8.595223 11.347581 11.889518 12.598965 13.095588 5.413144 3.941614 13.430389 3.454731 3.444022 2.194012 2.179807 1.094060 2.587395 11.927386 11.061283 11.180108 7.597938 9.256904 9.107814 10.778968 11.753250 13.021386 13.861260 5.980712 14.422894 4.349250 4.357562 2.491425 0.000000 8.973257 2.134065 11.112372 10.788738 7.552308 9.983629 8.821627 9.374771 11.867339 12.321319 10.244667 11.983279 12.946394 13.162105 14.048588 6.485536 5.145690 14.155650 4.095319 5.196876 2.780470 4.235841 2.877640 1.107811 13.160114 12.232841 12.638856 9.344603 11.022641 10.700802 11.259804 12.994440 13.397434 14.908760 6.706754 15.091091 4.520061 6.231610 4.755895 2.383040 0.000000 8.988614 2.047383 11.549917 11.038525 8.115487 10.548314 9.275566 9.594549 11.957814 12.845309 11.016168 11.935413 13.026396 12.990690 14.004707 6.908168 5.729177 13.994970 4.427554 6.118600 3.329865 5.371974 3.961057 1.099943 13.581236 12.815878 13.264712 10.195249 11.762266 11.573618 11.210420 13.166218 13.131742 14.865772 6.882805 14.853819 4.482168 7.206993 6.055337 3.681308 1.804742 0.000000 8.937187 2.134080 11.089875 10.766122 7.543735 9.979069 8.811654 9.352831 11.772978 12.406220 10.266054 11.961127 12.724643 13.074915 13.784288 6.478506 5.139444 13.954123 4.090620 5.190283 2.776711 4.230110 2.873292 1.107816 13.188439 12.477624 12.693560 9.356728 10.910699 10.884347 11.350876 12.716498 13.360419 14.568590 6.700007 14.857882 4.515924 6.224162 4.750242 2.380560 1.809424 1.804728 0.000000 C19H19N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2221999999998 AuxInfo=1/0/N:11,10,24,18,14,15,22,20,12,13,23,19,16,6,17,9,21,7,8,5,3,4,1,2/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1/rA:43O1ONNN2C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s5s6;s1s4s7;s4;s3;s6;s9;s9;s12;s13;s5;s16;s14s15;s17;s17;s2s19;s20;s21s22;s2;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s18;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5293808 0.0882372 0.0773052 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= 16653 NPrTT= 85639 LenC2= 13013 LenP2D= 40267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 7.51D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 260 260 260 260 260 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1048.28616561135 -1047.68164604155 0.604519569801 -1048.40955508915 -0.727909047594 -1048.67605967593 -0.266504586785 -1048.69277528632 -0.016715610384 -1048.71204100856 -0.019265722248 -1048.71334934299 -0.001308334423 -1048.71351085077 -0.000161507786 -1048.71355803180 -0.000047181028 -1048.71343840150 0.000119630303 -1048.71343754589 0.000000855610 -1048.71343923195 -0.000001686058 -1048.71343928398 -0.000000052029 -1048.71343946794 -0.000000183965 -1048.71343948052 -0.000000012583 -1048.71343948092 -0.000000000398 -1048.71343948109 -0.000000000165 -1048.71343948111 -0.000000000024 -1048.71343948 18 1.043584059332e+03 -6.132313195301e+03 2.195171713619e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115891. IVT= 254840 IEndB= 254840 NGot= 4160749568 MDV= 3408492358 LenX= 3408492358 LenY= 3408414633 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= 38781 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 4160748856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762873947. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 1.33D+03 2.84D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 2.84D+02 2.22D+00. 129 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 9.59D-01 9.16D-02. 129 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 3.56D-04 1.24D-03. 95 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 4.79D-08 1.73D-05. 16 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 4.20D-12 2.26D-07. 2 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 1.63D-15 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 629 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 283.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 469.710 -9.686 256.234 -7.316 15.490 125.802 787.866 -82.061 551.974 -30.538 58.402 219.058 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3001S 2017-05-16T07:50:54.000+02:00 -18.78652 -18.73092 -14.08638 -14.07355 -13.99272 -9.99538 -9.96178 -9.95884 -9.95872 -9.95280 -9.94682 -9.93167 -9.92463 -9.91541 -9.91418 -9.91101 -9.91053 -9.90950 -9.90871 -9.90765 -9.90260 -9.90222 -9.89659 -9.89009 -0.98344 -0.96187 -0.92519 -0.84556 -0.81732 -0.77089 -0.76987 -0.74130 -0.69409 -0.68567 -0.68234 -0.68035 -0.64666 -0.63911 -0.62564 -0.59471 -0.56631 -0.55789 -0.53894 -0.53603 -0.51223 -0.50000 -0.48286 -0.46855 -0.45091 -0.44578 -0.43630 -0.43529 -0.42576 -0.40848 -0.40788 -0.40517 -0.39900 -0.39407 -0.38894 -0.38307 -0.38102 -0.37744 -0.37305 -0.36636 -0.36138 -0.35851 -0.34249 -0.34076 -0.33188 -0.32310 -0.31398 -0.31269 -0.31045 -0.30801 -0.29466 -0.27423 -0.27262 -0.25396 -0.23404 -0.23061 -0.22517 -0.19935 -0.18809 -0.18330 -0.17414 -0.07831 -0.05734 -0.04280 -0.02903 -0.02493 0.01167 0.04886 0.05127 0.06973 0.07378 0.08232 0.08791 0.09459 0.09925 0.10201 0.10528 0.11843 0.11982 0.12864 0.13191 0.13428 0.13816 0.14211 0.14800 0.15178 0.15456 0.15838 0.16110 0.16698 0.17204 0.17544 0.18055 0.18991 0.19354 0.19944 0.20078 0.20724 0.21977 0.22353 0.22867 0.23112 0.23527 0.23665 0.24199 0.24971 0.25676 0.26667 0.27075 0.27493 0.28225 0.28502 0.28719 0.29324 0.29367 0.30173 0.30857 0.31533 0.32366 0.32957 0.33663 0.34135 0.34272 0.34882 0.35197 0.35804 0.35985 0.36103 0.36784 0.37197 0.37959 0.38323 0.38824 0.38957 0.39561 0.40088 0.40612 0.41015 0.41267 0.41580 0.42285 0.42429 0.43034 0.43641 0.43890 0.44473 0.45004 0.45892 0.46368 0.47406 0.47604 0.49324 0.49974 0.50588 0.51564 0.52080 0.53651 0.54384 0.56820 0.57299 0.58716 0.60083 0.60787 0.61322 0.62130 0.62737 0.64379 0.65336 0.65590 0.65973 0.66930 0.68398 0.69448 0.71075 0.71683 0.73157 0.74548 0.76887 0.77160 0.78994 0.79855 0.82853 0.83715 0.85441 0.86215 0.88001 0.89790 0.90571 0.91539 0.91774 0.94295 0.94799 0.96383 0.97476 0.97611 0.98658 0.99307 1.01606 1.03203 1.03631 1.04733 1.04800 1.05147 1.07031 1.07708 1.08865 1.09760 1.10690 1.11493 1.11851 1.13253 1.15654 1.15942 1.17658 1.19831 1.20672 1.22517 1.25375 1.28474 1.29661 1.31400 1.32738 1.38409 1.43537 1.47705 1.49101 1.53179 1.55105 1.73693 1.78773 22.28838 22.32225 22.38522 22.51582 22.52847 22.53198 22.53338 22.55298 22.55795 22.57825 22.61828 22.62847 22.63430 22.67181 22.68928 22.72389 22.73021 22.76516 22.79022 31.47476 31.53314 31.57107 41.56281 41.58200 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.270927 -0.272097 -0.110018 -0.273867 -0.042086 0.297859 -0.173407 0.155667 0.436267 -0.654123 -0.776960 -0.361327 -0.380294 -0.212668 -0.212282 -0.358281 0.461643 -0.250049 -0.498721 -0.411828 0.330287 -0.211120 -0.371141 -0.536543 0.272073 0.245369 0.249307 0.289590 0.238070 0.236577 0.280475 0.258279 0.229761 0.228077 0.274093 0.230710 0.256373 0.263404 0.219853 0.240221 0.219502 0.244425 0.219856 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N N C C C C C C C C C C C C C C C C C C C -0.270927 -0.272097 -0.110018 -0.273867 -0.042086 0.297859 -0.173407 0.155667 0.436267 0.112626 -0.012723 -0.080852 -0.122015 0.017092 0.015795 -0.084188 0.461643 -0.019339 -0.242348 -0.148424 0.330287 0.008734 -0.130920 0.147240 0.00000 -7.43512422e-01 1.62760479e+00 -1.05449423e-01 4.69710499e+02 -9.68644729e+00 2.56234037e+02 -7.31640762e+00 1.54899502e+01 1.25801911e+02 -2.3421 -0.0008 0.0004 0.0008 2.9750 4.6316 23.5145 27.6962 37.1051 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.3072 27.6264 37.0714 59.1974 61.1793 89.4879 93.1335 120.4986 137.2816 147.7509 160.8460 169.1579 180.5671 196.4916 198.9287 247.4427 249.9706 263.8199 274.5687 279.7614 286.1778 311.3257 371.1938 383.7795 407.4569 408.9517 429.0648 457.4821 464.7983 501.8608 542.5674 558.7243 576.9726 598.8558 602.3387 613.7223 625.0779 670.9957 680.1901 694.6672 700.2693 737.1553 752.1540 764.6752 793.1677 841.6557 845.3795 889.5566 890.9380 892.3085 906.3581 918.0616 970.4352 979.6855 981.0876 986.2313 991.0189 994.7911 1010.0280 1013.2294 1032.9768 1044.3431 1044.8949 1064.8822 1084.4891 1090.3211 1110.7856 1125.7636 1140.3695 1150.0424 1158.3969 1172.8859 1184.9930 1186.8884 1201.2666 1253.0798 1289.9026 1302.5559 1314.5813 1328.7581 1364.3905 1382.6756 1392.3617 1398.3572 1409.5405 1430.2970 1436.4344 1443.6764 1445.6683 1456.9363 1466.3311 1470.4623 1473.7522 1477.5188 1478.7346 1482.8129 1497.0353 1561.4767 1582.0637 1587.7388 1592.0286 1604.4191 1618.7338 1621.2881 2956.4283 2976.1448 2977.6017 3033.3325 3042.8625 3055.5898 3085.9217 3105.6860 3122.9326 3126.6617 3128.8642 3130.4910 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