Gaussian 09 GINC-KIMIK2068 CBGUSER 000104987 EM64L-G09RevD.01 4-Aug-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 240.21399999999988 0 1 AuxInfo=1/0/N:20,19,16,18,15,13,17,14,12,11,9,7,10,6,5,8,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:32C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s4s5;s4;s2;s8;s3;s6s9;s5;s10s11;s6;s13s15;s8;s10;s17;s18s19;s7;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7186.inp" -scrdir="/scratch/" chk=000104987.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 000104987 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 12 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 17 17 18 18 19 19 20 2 5 6 3 9 4 11 7 8 7 13 12 15 21 10 17 12 22 14 18 14 23 24 16 25 26 16 27 28 19 29 20 30 20 31 32 1.3691 1.3864 1.3707 1.3984 1.4648 1.4328 1.4003 1.434 1.44 1.41 1.4095 1.4536 1.382 1.0876 1.4203 1.4182 1.3447 1.0774 1.3963 1.4054 1.3904 1.0876 1.0771 1.4104 1.087 1.0886 1.4048 1.0848 1.0871 1.3976 1.0868 1.3911 1.0887 1.3857 1.0861 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 3 2 2 4 3 3 7 1 1 7 1 1 12 4 4 5 4 4 10 2 2 12 8 8 14 3 3 14 6 6 9 5 5 16 10 10 11 6 6 16 13 13 15 8 8 19 10 10 20 17 17 20 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 5 6 6 3 9 9 4 11 11 7 8 8 7 13 13 12 15 15 5 21 21 10 17 17 12 22 22 14 18 18 14 23 23 9 24 24 16 25 25 11 26 26 16 27 27 15 28 28 19 29 29 20 30 30 20 31 31 19 32 32 125.0078 110.151 124.8412 119.8319 106.4241 133.744 119.2155 120.9217 119.8628 117.8618 118.7921 123.3461 115.6334 115.9344 128.4322 107.4315 119.6144 132.9541 122.4496 120.5815 116.9689 119.4101 124.1597 116.4302 108.4233 125.1 126.4766 120.0895 120.6874 119.2231 120.8818 121.1239 117.9943 107.5701 125.1121 127.3179 120.1566 120.4158 119.4276 120.9636 120.6726 118.3638 118.2458 121.4069 120.3473 121.2076 119.3387 119.4537 122.3163 121.2022 116.4815 121.0682 120.5451 118.3867 119.9835 119.9156 120.1009 119.5144 120.1986 120.287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 2 2 6 6 2 2 5 5 1 1 9 9 1 1 3 3 2 2 11 11 2 2 4 4 3 3 8 8 3 3 7 7 1 1 13 13 1 1 7 7 1 1 15 15 1 1 12 12 4 4 17 17 4 4 10 10 2 2 22 22 8 8 18 18 8 8 14 14 3 3 23 23 5 5 25 25 6 6 27 27 8 8 29 29 10 10 30 30 17 17 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 2 2 2 2 5 5 5 5 6 6 6 6 3 3 3 3 9 9 9 9 4 4 4 4 11 11 11 11 7 7 7 7 8 8 8 8 7 7 7 7 13 13 13 13 12 12 12 12 15 15 15 15 10 10 10 10 17 17 17 17 12 12 12 12 14 14 14 14 18 18 18 18 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 3 9 3 9 7 13 7 13 12 15 12 15 4 11 4 11 12 22 12 22 7 8 7 8 14 23 14 23 5 21 5 21 10 17 10 17 4 21 4 21 16 25 16 25 9 24 9 24 16 27 16 27 14 18 14 18 19 29 19 29 6 24 6 24 11 26 11 26 20 30 20 30 10 26 10 26 15 28 15 28 13 28 13 28 20 31 20 31 19 32 19 32 18 32 18 32 0.0013 -179.9923 179.9911 -0.0024 -0.0013 179.966 -179.9898 -0.0224 0.0016 -179.9756 179.9915 0.0143 0.0091 -179.9861 -179.9995 0.0054 0.0023 -179.9972 -179.9899 0.0105 -0.0186 179.9814 179.9766 -0.0234 -179.9953 0.0008 0.0096 -179.9943 0.0191 -179.988 -179.9809 0.012 0.0183 -179.9907 -179.9817 0.0092 -0.0092 179.9977 -179.9717 0.0352 0.0168 -179.9872 179.9793 -0.0248 -0.0001 179.9979 179.9729 -0.0292 0.0 179.9897 -179.9703 0.0194 0.0006 -179.9947 -179.9911 0.0137 179.9947 0.0006 -0.0141 179.9918 -0.0014 -179.9993 179.9982 0.0003 -0.015 -179.998 179.9804 -0.0027 0.005 179.992 -179.9903 -0.0033 0.0099 179.9934 -179.9863 -0.0028 -0.0044 179.996 179.9996 0.0 -0.0045 179.9952 -179.9943 0.0054 -0.0044 -179.9908 179.99 0.0036 -0.0241 179.9907 179.9886 0.0034 0.0237 -179.9912 -179.99 -0.0048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 9357 LenP2D= 31323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.03D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01679 0.01692 0.01710 0.01780 0.01793 0.01842 0.01873 0.01934 0.01957 0.01960 0.01977 0.01990 0.01991 0.01995 0.02027 0.02038 0.02060 0.02102 0.02109 0.02137 0.02144 0.02181 0.02185 0.02192 0.02205 0.02228 0.02245 0.02333 0.02347 0.11941 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16064 0.16290 0.21999 0.22146 0.22367 0.22537 0.22789 0.23013 0.23576 0.24419 0.24745 0.24761 0.24939 0.25006 0.26238 0.32945 0.34755 0.34964 0.34987 0.35100 0.35127 0.35153 0.35175 0.35280 0.35329 0.35334 0.35433 0.35900 0.36325 0.36383 0.38130 0.39124 0.39719 0.40477 0.40786 0.41339 0.42302 0.42606 0.43756 0.44588 0.44826 0.44955 0.45299 0.45550 0.45976 0.46692 0.47016 0.47496 0.48363 0.48650 0.54999 RFO step: Lambda=-3.84138259D-06. 1 2 0.00134645 0.00000073 0.00000049 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.67934 2.67226 2.71143 2.67937 2.79857 2.78171 2.73186 2.68104 2.79003 2.69856 2.72668 2.79711 2.64389 2.06887 2.72600 2.69676 2.63126 2.06379 2.73825 2.69721 2.60543 2.06947 2.06356 2.65168 2.07216 2.07264 2.72842 2.07159 2.07144 2.65273 2.06778 2.64770 2.07238 2.68748 2.07044 2.06975 2.17485 1.92727 2.18107 2.07479 1.85326 2.35514 2.06400 2.13141 2.08777 2.09951 2.06470 2.11898 2.03355 2.02554 2.22410 1.84915 2.05650 2.37754 2.11968 2.09548 2.06802 2.08566 2.14522 2.05231 1.90053 2.19115 2.19151 2.09221 2.09480 2.09618 2.11725 2.06507 2.10086 1.89458 2.18738 2.20123 2.09126 2.09800 2.09392 2.11878 2.06197 2.10243 2.07175 2.12811 2.08333 2.14025 2.07660 2.06633 2.12326 2.09568 2.06425 2.11283 2.07030 2.10006 2.10133 2.08904 2.09282 2.08185 2.10312 2.09821 0.00005 -3.14150 3.14154 -0.00002 -0.00006 3.14152 -3.14153 0.00006 0.00001 -3.14153 3.14149 -0.00005 0.00001 -3.14157 3.14155 -0.00003 0.00003 -3.14157 -3.14152 0.00007 -0.00006 3.14156 3.14152 -0.00005 3.14158 0.00001 0.00000 -3.14157 0.00005 -3.14154 -3.14156 0.00003 0.00006 -3.14154 -3.14151 0.00008 0.00000 -3.14159 -3.14158 0.00001 -0.00002 3.14156 3.14156 -0.00004 0.00001 3.14156 3.14153 -0.00010 0.00001 3.14159 -3.14151 0.00007 -0.00004 3.14157 3.14156 -0.00002 -3.14157 0.00004 0.00001 -3.14156 -0.00002 -3.14157 3.14157 0.00002 -0.00001 3.14158 3.14157 -0.00003 0.00001 -3.14159 -3.14157 0.00001 0.00003 -3.14156 -3.14158 0.00001 -0.00001 3.14159 3.14158 0.00000 0.00002 -3.14158 -3.14156 0.00002 0.00000 -3.14158 3.14157 -0.00001 0.00000 3.14159 -3.14158 0.00001 0.00000 3.14159 3.14158 -0.00002 -0.00021 -0.00046 -0.00010 -0.00002 -0.00017 -0.00033 -0.00006 0.00048 0.00016 0.00012 -0.00002 -0.00036 -0.00014 -0.00014 -0.00036 0.00027 -0.00024 -0.00010 -0.00004 0.00005 0.00007 -0.00007 -0.00010 0.00007 -0.00007 -0.00010 0.00001 -0.00005 -0.00008 0.00004 -0.00018 -0.00006 -0.00007 -0.00024 -0.00006 -0.00005 0.00000 -0.00006 0.00006 0.00006 -0.00002 -0.00004 0.00020 -0.00030 0.00010 -0.00035 -0.00003 0.00038 0.00003 0.00012 -0.00015 0.00006 -0.00006 0.00000 0.00006 0.00016 -0.00022 -0.00003 0.00018 -0.00014 0.00003 0.00011 -0.00014 0.00012 0.00013 -0.00024 -0.00006 0.00003 0.00003 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0.00053 -0.00044 0.00008 0.00033 -0.00041 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00002 -0.00003 -0.00003 0.00001 -0.00002 0.00006 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00002 -0.00005 -0.00003 0.00003 0.00002 0.00003 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00004 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00004 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00004 0.00001 0.00000 0.00005 -0.00001 0.00000 -0.00005 -0.00004 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00005 0.00000 0.00003 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 2.67905 2.67107 2.71150 2.67927 2.79799 2.78096 2.73197 2.68214 2.79052 2.69893 2.72681 2.79610 2.64356 2.06851 2.72501 2.69738 2.63089 2.06354 2.73844 2.69733 2.60542 2.06930 2.06330 2.65179 2.07197 2.07237 2.72865 2.07146 2.07122 2.65279 2.06732 2.64755 2.07218 2.68709 2.07028 2.06961 2.17479 1.92707 2.18133 2.07482 1.85320 2.35517 2.06473 2.13025 2.08821 2.09843 2.06444 2.12032 2.03366 2.02600 2.22352 1.84925 2.05597 2.37796 2.11994 2.09649 2.06675 2.08555 2.14570 2.05193 1.90066 2.19203 2.19049 2.09273 2.09526 2.09520 2.11707 2.06483 2.10128 1.89459 2.18798 2.20062 2.09088 2.09750 2.09480 2.11837 2.06201 2.10281 2.07229 2.12855 2.08235 2.13991 2.07768 2.06560 2.12337 2.09622 2.06360 2.11265 2.07098 2.09955 2.10123 2.08957 2.09238 2.08193 2.10345 2.09780 0.00003 -3.14153 3.14156 0.00000 -0.00004 3.14155 -3.14156 0.00003 0.00002 -3.14155 3.14155 -0.00002 0.00000 -3.14157 3.14155 -0.00002 -0.00001 -3.14159 -3.14157 0.00004 -0.00002 3.14158 3.14155 -0.00003 3.14158 -0.00001 0.00001 -3.14158 0.00001 -3.14156 -3.14159 0.00003 0.00004 -3.14154 -3.14155 0.00006 0.00002 3.14159 -3.14157 0.00000 -0.00001 3.14158 3.14157 -0.00002 -0.00003 3.14157 3.14153 -0.00005 0.00000 3.14159 -3.14156 0.00003 -0.00002 3.14158 3.14156 -0.00002 -3.14159 0.00002 0.00002 -3.14156 0.00003 -3.14157 -3.14158 0.00000 -0.00001 -3.14159 3.14157 -0.00001 0.00000 -3.14159 -3.14158 0.00001 0.00001 -3.14159 -3.14158 0.00000 -0.00001 3.14159 3.14158 -0.00001 0.00002 -3.14158 -3.14157 0.00001 0.00000 -3.14159 3.14158 -0.00001 0.00001 -3.14159 -3.14158 0.00001 -0.00001 3.14159 3.14158 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000483 0.000107 0.006280 0.001346 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.522748e-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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 17 17 18 18 19 19 20 2 5 6 3 9 4 11 7 8 7 13 12 15 21 10 17 12 22 14 18 14 23 24 16 25 26 16 27 28 19 29 20 30 20 31 32 1.4178 1.4141 1.4348 1.4179 1.4809 1.472 1.4456 1.4187 1.4764 1.428 1.4429 1.4802 1.3991 1.0948 1.4425 1.4271 1.3924 1.0921 1.449 1.4273 1.3787 1.0951 1.092 1.4032 1.0965 1.0968 1.4438 1.0962 1.0962 1.4038 1.0942 1.4011 1.0967 1.4222 1.0956 1.0953 -DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 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 2 2 5 1 1 3 2 2 4 3 3 7 1 1 7 1 1 12 4 4 5 4 4 10 2 2 12 8 8 14 3 3 14 6 6 9 5 5 16 10 10 11 6 6 16 13 13 15 8 8 19 10 10 20 17 17 20 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 5 6 6 3 9 9 4 11 11 7 8 8 7 13 13 12 15 15 5 21 21 10 17 17 12 22 22 14 18 18 14 23 23 9 24 24 16 25 25 11 26 26 16 27 27 15 28 28 19 29 29 20 30 30 20 31 31 19 32 32 124.6097 110.4243 124.966 118.8766 106.1839 134.9395 118.2585 122.1209 119.6206 120.2928 118.2986 121.4086 116.5136 116.0548 127.4316 105.9483 117.8288 136.2229 121.4488 120.0623 118.489 119.4993 122.912 117.5888 108.8922 125.5436 125.5642 119.8748 120.0232 120.102 121.3095 118.3201 120.3704 108.5512 125.3275 126.1212 119.8206 120.2064 119.973 121.3972 118.1425 120.4604 118.7025 121.9315 119.366 122.6274 118.9804 118.3922 121.6536 120.0738 118.2727 121.0562 118.6193 120.3245 120.3972 119.6933 119.9095 119.2811 120.5 120.2188 -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 = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 5 5 6 6 2 2 6 6 2 2 5 5 1 1 9 9 1 1 3 3 2 2 11 11 2 2 4 4 3 3 8 8 3 3 7 7 1 1 13 13 1 1 7 7 1 1 15 15 1 1 12 12 4 4 17 17 4 4 10 10 2 2 22 22 8 8 18 18 8 8 14 14 3 3 23 23 5 5 25 25 6 6 27 27 8 8 29 29 10 10 30 30 17 17 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 2 2 2 2 5 5 5 5 6 6 6 6 3 3 3 3 9 9 9 9 4 4 4 4 11 11 11 11 7 7 7 7 8 8 8 8 7 7 7 7 13 13 13 13 12 12 12 12 15 15 15 15 10 10 10 10 17 17 17 17 12 12 12 12 14 14 14 14 18 18 18 18 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 3 9 3 9 7 13 7 13 12 15 12 15 4 11 4 11 12 22 12 22 7 8 7 8 14 23 14 23 5 21 5 21 10 17 10 17 4 21 4 21 16 25 16 25 9 24 9 24 16 27 16 27 14 18 14 18 19 29 19 29 6 24 6 24 11 26 11 26 20 30 20 30 10 26 10 26 15 28 15 28 13 28 13 28 20 31 20 31 19 32 19 32 18 32 18 0.0031 -179.9948 179.9968 -0.0011 -0.0033 179.9961 -179.9961 0.0033 0.0003 -179.9965 179.994 -0.0029 0.0003 -179.999 179.9975 -0.0018 0.0015 -179.9986 -179.9959 0.004 -0.0032 179.9981 179.9961 -0.0026 179.9993 0.0004 0.0001 -179.9989 0.003 -179.997 -179.9984 0.0016 0.0035 -179.9968 -179.9951 0.0045 0.0002 180.0002 -179.9992 0.0008 -0.0014 179.9983 179.998 -0.0023 0.0007 179.998 179.9967 -0.006 0.0005 179.9996 -179.9952 0.0039 -0.002 179.9986 179.9983 -0.0011 -179.9988 0.0025 0.0008 -179.9978 -0.0013 -179.9987 -180.0013 0.0014 -0.0005 -180.0009 179.9988 -0.0015 0.0007 -179.9998 -179.9987 0.0008 0.0015 -179.9981 -179.9995 0.0008 -0.0008 180.0 179.9995 0.0003 0.0013 -179.9995 -179.9979 0.0014 -0.0002 -179.9995 179.9985 -0.0008 0.0 -180.0001 -179.9995 0.0005 -0.0002 179.9998 179.9991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.21399999999988 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3.119447 4.537829 4.702937 3.390311 5.145495 5.619531 1.092111 5.604229 3.182244 2.213676 5.778437 4.525236 4.756177 5.778606 6.980328 6.938597 8.068661 8.057501 6.239303 0.000000 4.137576 2.729333 2.188885 3.504972 4.982730 4.934858 4.691735 3.981869 2.919346 3.461407 1.095116 4.310182 6.373711 2.151029 6.305170 6.898840 5.406821 4.641870 6.209561 5.896399 5.651642 2.512310 0.000000 3.381503 3.397296 4.775367 5.826657 4.714552 2.291861 5.782045 7.212028 2.218981 7.629547 5.456314 1.091991 5.156930 6.832716 3.122752 4.512832 8.369426 9.045330 9.655294 9.964742 6.791187 2.671322 5.060811 0.000000 3.429518 4.694921 5.050552 4.273742 2.208257 3.968846 2.868607 5.310173 5.739852 6.676366 6.480295 5.406397 1.096538 7.149047 3.484415 2.169980 5.340071 7.776170 6.656680 7.778840 2.691215 6.801276 7.176352 6.250647 0.000000 5.888512 4.656502 3.459652 3.988077 6.257274 6.998939 5.406657 3.482519 5.294776 2.191304 2.153377 6.653771 7.696425 1.096792 8.272197 8.552135 4.644224 2.695509 4.889965 4.093450 6.041127 4.999988 2.488420 7.493177 8.244054 0.000000 3.442725 4.528490 5.825045 6.188920 3.994883 2.186682 5.416738 7.655756 4.316334 8.571866 7.033506 3.049067 3.473318 8.268519 1.096240 2.199704 8.401252 9.966618 9.801954 10.521951 6.083546 5.256237 7.088341 3.116674 4.364335 9.184987 0.000000 3.858470 5.267366 6.179883 5.933632 3.452486 3.428733 4.722518 7.239477 5.729616 8.454844 7.594604 4.831597 2.158950 8.578570 2.188904 1.096160 7.570215 9.715858 8.943889 9.940384 4.949966 6.807346 7.994683 5.301487 2.482151 9.625520 2.502645 0.000000 5.069204 5.196880 4.248426 2.792971 4.038201 6.451265 2.673263 2.190624 6.676067 3.455492 4.987072 7.299155 4.801974 4.685305 6.925381 6.189373 1.094219 3.911528 2.150117 3.431612 1.971289 7.329561 6.068927 8.388171 4.541670 5.619262 8.015399 6.898679 0.000000 7.265661 6.316608 4.918914 4.696839 7.179859 8.579326 5.966232 3.470384 7.293727 2.176996 4.070468 8.558448 8.519034 2.695074 9.686425 9.633382 3.914314 1.096654 3.436225 2.171937 6.191336 7.210976 4.764809 9.509530 8.780404 2.432242 10.704204 10.627879 5.008172 0.000000 7.343115 7.190141 5.979342 4.715556 6.448525 8.764142 5.038406 3.458179 8.618619 3.928661 6.215214 9.446260 7.266680 5.377634 9.347578 8.653563 2.166724 3.429143 1.095632 2.185593 4.435713 9.077709 7.289008 10.536071 6.960389 5.967970 10.442170 9.354189 2.464819 4.343722 0.000000 8.242443 7.653076 6.256879 5.443638 7.721676 9.663174 6.318701 3.967529 8.893842 3.456486 5.894894 9.990506 8.834035 4.663325 10.532775 10.134624 3.443236 2.172651 2.188619 1.095266 6.096948 9.057565 6.810316 11.032200 8.782087 4.787594 11.615262 10.991099 4.329809 2.510691 2.519722 0.000000 0.8590058 0.2265089 0.1792444 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= 219 219 219 219 219 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 9327 LenP2D= 31087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.14D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 219 219 219 219 219 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -768.029838173557 -768.118077807737 -0.088239634179 -768.191871012168 -0.073793204431 -767.591872893274 0.599998118894 -768.207530941322 -0.615658048048 -768.277463151437 -0.069932210115 -768.279025163846 -0.001562012409 -768.279297691038 -0.000272527192 -768.279376095774 -0.000078404735 -768.279381422913 -0.000005327140 -768.279503216697 -0.000121793783 -768.279503284027 -0.000000067331 -768.279503374159 -0.000000090131 -768.279503607149 -0.000000232990 -768.279503638383 -0.000000031234 -768.279503640032 -0.000000001649 -768.279503640164 -0.000000000132 -768.279503640207 -0.000000000043 -768.279503640168 0.000000000039 -768.279503640 19 7.657898227739e+02 -4.469409353954e+03 1.592632248258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.46010740e-01 -2.21462919e-01 1.77356611e-04 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 6 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 0.014024969 -0.018873599 -0.000029286 0.018062190 0.026787118 -0.000000190 -0.011547159 0.002772960 -0.000006574 -0.023084672 -0.027397837 0.000000123 0.013478963 -0.002491608 0.000058121 -0.051075714 0.008483121 0.000015019 0.020132172 -0.002706637 -0.000027535 0.009997907 -0.015477223 0.000023418 0.034988813 0.020356904 0.000004916 0.012916520 -0.009713877 0.000001013 0.033600138 0.023904143 0.000006444 -0.034401465 -0.002756725 -0.000015894 -0.018204480 -0.017005518 -0.000018896 -0.031217919 0.033905849 -0.000008504 -0.012125915 0.010544340 -0.000003981 0.014380172 -0.021955840 0.000001078 -0.003028045 -0.009181347 -0.000003617 0.016111742 -0.001069439 -0.000024513 -0.012815572 -0.017726424 -0.000022709 0.016601330 0.016267824 0.000028926 0.005425289 -0.004504855 0.000003067 0.002660188 0.009820169 0.000002185 -0.005180816 0.002827030 0.000002128 -0.008271935 0.005732029 0.000000051 0.001621082 -0.006486192 0.000002903 0.005434661 0.002423969 0.000006764 -0.007552336 0.001283959 -0.000001805 -0.003190536 -0.004790496 0.000004274 -0.006023780 -0.003183967 0.000000196 -0.000350124 0.006285096 0.000003426 0.001822374 -0.006122866 0.000001432 0.006811958 0.000049940 -0.000001982 0.051075714 0.013359036 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -768.301743277669 -768.301789723865 -0.000046446196 -768.301784689207 0.000005034658 -768.301791818004 -0.000007128797 -768.301792159740 -0.000000341735 -768.301792209513 -0.000000049773 -768.301792213446 -0.000000003933 -768.301792214484 -0.000000001038 -768.301792214552 -0.000000000068 -768.301792214578 -0.000000000026 -768.301792215 10 7.642811366974e+02 -4.424285994108e+03 1.570951556631e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -9.927155 -9.926977 -9.924423 -9.920953 -9.918673 -9.918202 -9.915063 -9.915001 -9.913550 -9.913213 -9.911885 -9.910922 -9.910457 -9.910331 -9.910276 -9.910236 -9.908391 -9.904101 -9.902964 -9.890624 -0.817627 -0.796353 -0.758620 -0.751239 -0.729622 -0.697901 -0.685422 -0.660707 -0.649209 -0.639732 -0.592927 -0.572619 -0.558137 -0.547908 -0.521095 -0.513746 -0.496878 -0.470818 -0.459723 -0.448054 -0.428675 -0.415737 -0.408848 -0.398692 -0.393270 -0.386390 -0.373928 -0.371108 -0.364453 -0.360144 -0.350242 -0.346987 -0.340137 -0.329757 -0.309724 -0.306872 -0.305255 -0.295504 -0.291767 -0.285648 -0.275835 -0.248659 -0.234574 -0.205569 -0.197862 -0.184803 -0.110708 -0.069194 -0.047999 -0.030658 -0.001592 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1.017154 1.032338 1.089579 1.117604 1.125033 1.147821 1.162286 1.165714 1.178991 1.193166 1.228506 1.239647 1.256510 1.269202 1.270885 1.306951 1.320133 1.380109 1.426455 1.442477 1.459792 1.508171 22.234453 22.434199 22.482143 22.511635 22.536442 22.573531 22.590274 22.606179 22.625129 22.647661 22.679166 22.692926 22.717165 22.725752 22.756174 22.763233 22.772043 22.795807 22.806058 22.855332 15.953867 15.953353 15.953369 15.953309 15.955248 15.952385 15.954614 15.953433 15.956396 15.953696 15.955269 15.954961 15.954711 15.953544 15.954148 15.952835 15.951555 15.955455 15.955850 15.948136 1.470928 1.479524 1.510626 1.515061 1.537917 1.603947 1.634912 1.640348 1.665391 1.664071 1.544953 1.511112 1.475276 1.493650 1.440652 1.376988 1.463870 1.131289 1.273859 1.360482 1.257010 1.345325 1.378543 1.308671 1.342562 1.321985 1.424880 0.887279 1.410858 1.384617 1.375847 0.926896 1.379330 1.429183 1.439683 0.997258 1.493057 1.019319 1.568862 1.551981 1.052239 1.126545 1.160211 1.217102 1.222534 1.247799 1.353406 1.397818 1.444533 1.431925 1.497125 1.541724 1.524535 1.676839 1.228476 1.175032 1.167781 1.168943 1.174762 1.138051 1.783823 1.132645 1.153187 1.208779 1.216727 1.233829 1.425667 1.889084 1.413459 1.311136 1.256878 1.411442 1.297893 1.269031 0.995742 1.334854 1.296761 1.076944 1.346276 1.284400 1.362896 1.292643 1.259427 1.356867 1.622820 1.337725 1.630714 1.830308 1.372795 1.643833 1.647527 1.439999 1.901645 2.107010 1.416700 1.747402 1.401661 1.552838 2.243003 1.694464 1.957915 1.822935 1.634074 1.433029 1.882429 1.497370 1.792098 2.126605 1.474147 1.922568 2.076375 2.049325 1.479133 2.009140 2.011190 1.517147 2.476726 1.515224 2.008011 2.074652 1.512556 1.539307 2.227255 1.541945 2.273863 2.456968 2.245173 2.298966 1.557174 2.335266 1.571502 2.641758 2.304859 2.419135 2.563272 1.553526 2.196933 2.971538 2.884975 2.260974 2.539805 3.292023 2.891129 2.848555 3.061309 1.888475 2.182864 2.320607 2.341536 2.438209 2.519101 2.575635 2.513814 2.872232 2.886335 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214 215 216 217 218 219 220 221 222 223 224 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 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 1.17422 0.81360 0.74282 0.51255 0.91915 0.92827 0.80842 0.10625 0.15405 0.22925 1.17431 0.81368 0.75045 0.46164 0.92724 0.91072 0.77770 -0.07157 -0.04977 0.22502 1.17435 0.81373 0.75195 0.49891 0.93234 0.90872 0.75815 -0.17300 -0.30237 0.21002 1.17434 0.81372 0.74647 0.49578 0.90973 0.91039 0.77696 -0.12016 -0.23865 0.22196 1.17431 0.81376 0.75474 0.41425 0.92525 0.92982 0.76960 -0.26085 -0.37386 0.20033 1.17436 0.81379 0.75794 0.40706 0.92430 0.91298 0.76912 -0.20284 -0.19114 0.21199 1.17434 0.81385 0.74629 0.61168 0.92102 0.93912 0.75354 0.25764 0.25498 0.25178 1.17434 0.81372 0.74876 0.49944 0.90845 0.92053 0.77210 -0.08055 -0.09938 0.21890 1.17441 0.81404 0.75084 0.55364 0.89719 0.92960 0.76893 0.04522 0.18169 0.25906 1.17434 0.81380 0.75440 0.45602 0.92353 0.91375 0.77164 -0.16383 -0.27786 0.20868 1.17435 0.81396 0.74856 0.56594 0.93131 0.93043 0.76125 0.15437 0.15716 0.24635 1.17441 0.81406 0.75033 0.55584 0.93580 0.88791 0.77089 0.17446 0.09948 0.26230 1.17440 0.81400 0.75366 0.56176 0.91857 0.93528 0.74804 0.12777 0.18785 0.25170 1.17438 0.81394 0.75134 0.57084 0.94198 0.92017 0.74850 0.19626 0.11241 0.24983 1.17442 0.81402 0.75393 0.58533 0.94936 0.91272 0.73368 0.18233 0.07635 0.24273 1.17442 0.81415 0.75484 0.51710 0.92607 0.91550 0.75786 0.04991 0.05737 0.25270 1.17436 0.81399 0.75068 0.54760 0.92943 0.92902 0.76110 0.04286 0.13938 0.24603 1.17438 0.81398 0.75237 0.56024 0.91760 0.94007 0.75565 0.08389 0.18833 0.25202 1.17441 0.81409 0.75347 0.53736 0.92012 0.93308 0.75138 0.01890 0.11216 0.24640 1.17440 0.81413 0.75368 0.53978 0.94020 0.91402 0.75365 0.14641 -0.02902 0.24478 0.51811 0.24891 0.51487 0.24395 0.51659 0.24053 0.51366 0.23551 0.51541 0.24037 0.51553 0.24923 0.51534 0.23665 0.51567 0.26273 0.51983 0.25985 0.51639 0.24112 0.51599 0.25560 0.51587 0.25332 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 C 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 -0.388577 0.080592 0.427200 0.309452 0.652656 0.422437 -0.724243 0.123692 -0.374633 0.425518 -0.483674 -0.425496 -0.473026 -0.479659 -0.424876 -0.219906 -0.334436 -0.438526 -0.261384 -0.252046 0.232980 0.241176 0.242874 0.250832 0.244212 0.235233 0.248002 0.221604 0.220313 0.242490 0.228412 0.230808 0.00000 2.33337585e-01 -2.23238539e-01 5.18269990e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5931 -0.5674 0.0001 0.8208 -95.3503 -97.2950 -124.2160 2.0530 -0.0009 0.0000 10.2701 8.3254 -18.5956 2.0530 -0.0009 0.0000 -2.3100 -2.7281 -0.0158 3.4262 -6.7690 -0.0006 -1.9771 0.2663 -0.0035 0.0033 -5299.7868 -1549.3239 -140.8233 26.7741 0.0343 16.7592 0.0043 0.0758 0.0056 -1155.1824 -1180.2261 -357.0716 0.0039 0.0145 4.4152 0 -768.3017922 9.156E-9 1.823E-4 7.6356011,6.1897405,-13.8253417,1.5263208,-0.0006846,0.000019 C01[X(C20H12)] 0.2333376 -0.2232385 0.0000518 @ 0.000174366 -0.000320202 0.000004642 -0.000221644 0.000083289 -0.000000268 0.000129020 -0.000572439 -0.000001786 0.000332620 0.000552384 0.000000811 -0.000401042 0.000466391 -0.000001191 0.000031275 0.000346740 0.000002389 -0.000137826 -0.000272030 -0.000002368 0.000122784 0.000571474 0.000001530 0.000063784 -0.000165082 0.000000922 -0.000419351 -0.000549606 -0.000000442 -0.000277981 0.000114637 0.000000741 0.000051733 -0.000242871 -0.000005217 0.000115236 -0.000142095 -0.000000808 0.000332175 0.000118985 0.000001047 0.000184490 0.000205952 -0.000000251 -0.000151139 -0.000196115 -0.000000309 -0.000008242 -0.000176861 -0.000000712 -0.000004765 0.000248506 -0.000000569 0.000147361 -0.000007975 -0.000000686 -0.000088436 -0.000070572 0.000000876 -0.000217917 0.000056317 0.000000060 -0.000141034 -0.000062855 0.000000483 0.000026992 -0.000060068 -0.000000197 0.000120553 -0.000000359 0.000000908 0.000064322 0.000086020 0.000000503 -0.000077785 -0.000065692 -0.000000792 0.000038598 -0.000093732 0.000000103 -0.000023071 0.000133352 0.000000005 0.000194196 0.000089940 0.000000560 0.000058289 -0.000122264 -0.000000029 0.000035499 0.000084096 0.000000173 -0.000053058 -0.000037264 -0.000000129 240.21399999999988 AuxInfo=1/0/N:20,19,16,18,15,13,17,14,12,11,9,7,10,6,5,8,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:32C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s4s5;s4;s2;s8;s3;s6s9;s5;s10s11;s6;s13s15;s8;s10;s17;s18s19;s7;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000104987 EM64L-G09RevD.01 4-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C20H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.21399999999988 0 1 AuxInfo=1/0/N:20,19,16,18,15,13,17,14,12,11,9,7,10,6,5,8,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:32C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s4s5;s4;s2;s8;s3;s6s9;s5;s10s11;s6;s13s15;s8;s10;s17;s18s19;s7;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7619.inp" -scrdir="/scratch/" chk=000104987-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 000104987 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 12 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000575 0.000182 0.005908 0.001625 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.017656e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1320.7514779364 224 528 224 66 66 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 32 32 32 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 0 240.21399999999988 AuxInfo=1/0/N:20,19,16,18,15,13,17,14,12,11,9,7,10,6,5,8,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:32C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s4s5;s4;s2;s8;s3;s6s9;s5;s10s11;s6;s13s15;s8;s10;s17;s18s19;s7;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.417843 0.000000 2.441772 1.417859 0.000000 2.800038 2.480613 1.472016 0.000000 1.414101 2.507497 2.906787 2.483171 0.000000 1.434829 2.342834 3.669526 4.227114 2.526659 0.000000 2.416990 2.859045 2.507300 1.418746 1.428016 3.778832 0.000000 4.276286 3.818452 2.531255 1.476422 3.840037 5.701417 2.525051 0.000000 2.318178 1.480940 2.677664 3.935666 3.691191 2.332616 4.301059 5.196890 0.000000 5.129219 4.302620 2.884864 2.521547 5.004637 6.482112 3.826901 1.442535 5.458599 0.000000 3.784787 2.505969 1.445637 2.521953 4.351992 4.846976 3.818595 2.886777 3.237382 2.466199 0.000000 2.327388 2.338229 3.740514 4.740167 3.701315 1.480167 4.706038 6.138409 1.392403 6.616857 4.552201 0.000000 2.423644 3.769348 4.342443 3.850295 1.442897 2.872678 2.574093 5.098218 4.702415 6.357340 5.788017 4.311867 0.000000 4.903644 3.763190 2.462170 2.891449 5.183725 6.093902 4.309934 2.502578 4.613841 1.449017 1.378731 5.912252 6.618584 0.000000 2.427024 3.640723 4.855833 5.119717 2.899432 1.399084 4.320509 6.579627 3.720159 7.537351 6.135254 2.671859 2.497664 7.315904 0.000000 2.762318 4.172232 5.099058 4.938515 2.462650 2.445881 3.818502 6.297883 4.691772 7.456482 6.505982 3.903798 1.403210 7.514945 1.443819 0.000000 5.203980 5.029000 3.862783 2.550678 4.419216 6.633631 2.991206 1.427064 6.469260 2.454420 4.311790 7.279832 5.421015 3.786629 7.305431 6.757144 0.000000 6.527686 5.729739 4.311907 3.830167 6.291005 7.897198 5.009915 2.485652 6.861081 1.427300 3.758803 8.040310 7.581369 2.492266 8.919084 8.753639 2.817740 0.000000 6.569111 6.274283 5.001710 3.837077 5.822791 8.002996 4.394821 2.471764 7.668165 2.833037 5.143629 8.572821 6.803889 4.282002 8.706513 8.152138 1.403764 2.436129 0.000000 7.147296 6.577578 5.191227 4.348374 6.640973 8.568716 5.247078 2.872284 7.845124 2.462432 4.927703 8.915807 7.781521 3.781224 9.440721 9.065522 2.452215 1.401102 1.422151 0.000000 3.409740 3.953834 3.502054 2.183480 2.174683 4.685318 1.094796 2.754385 5.391446 4.186691 4.702437 5.731079 2.833186 4.962799 5.003362 4.218083 2.653774 5.149273 4.000164 5.087641 0.000000 3.371769 2.294841 3.119448 4.537829 4.702937 3.390311 5.145495 5.619531 1.092110 5.604230 3.182244 2.213677 5.778438 4.525235 4.756177 5.778607 6.980328 6.938597 8.068661 8.057501 6.239303 0.000000 4.137576 2.729333 2.188886 3.504972 4.982730 4.934858 4.691735 3.981869 2.919346 3.461407 1.095116 4.310183 6.373712 2.151030 6.305170 6.898841 5.406822 4.641871 6.209561 5.896399 5.651642 2.512309 0.000000 3.381503 3.397296 4.775367 5.826656 4.714552 2.291861 5.782045 7.212028 2.218981 7.629547 5.456314 1.091991 5.156931 6.832716 3.122752 4.512833 8.369426 9.045330 9.655294 9.964742 6.791186 2.671322 5.060811 0.000000 3.429518 4.694920 5.050552 4.273742 2.208257 3.968846 2.868607 5.310173 5.739852 6.676366 6.480295 5.406397 1.096538 7.149047 3.484415 2.169980 5.340071 7.776171 6.656680 7.778840 2.691215 6.801276 7.176353 6.250647 0.000000 5.888512 4.656502 3.459652 3.988077 6.257274 6.998939 5.406657 3.482519 5.294777 2.191304 2.153377 6.653772 7.696426 1.096793 8.272198 8.552135 4.644224 2.695509 4.889965 4.093451 6.041127 4.999987 2.488420 7.493177 8.244054 0.000000 3.442725 4.528490 5.825045 6.188920 3.994883 2.186682 5.416739 7.655756 4.316334 8.571866 7.033506 3.049067 3.473317 8.268518 1.096240 2.199704 8.401252 9.966618 9.801953 10.521951 6.083546 5.256238 7.088341 3.116675 4.364335 9.184988 0.000000 3.858470 5.267365 6.179882 5.933631 3.452486 3.428734 4.722519 7.239477 5.729617 8.454844 7.594604 4.831597 2.158949 8.578570 2.188904 1.096160 7.570215 9.715858 8.943889 9.940384 4.949966 6.807346 7.994683 5.301487 2.482151 9.625520 2.502645 0.000000 5.069204 5.196880 4.248426 2.792972 4.038201 6.451266 2.673263 2.190624 6.676068 3.455493 4.987073 7.299156 4.801975 4.685305 6.925381 6.189373 1.094220 3.911528 2.150117 3.431612 1.971290 7.329561 6.068928 8.388172 4.541671 5.619262 8.015399 6.898679 0.000000 7.265660 6.316608 4.918913 4.696839 7.179859 8.579326 5.966231 3.470384 7.293727 2.176996 4.070468 8.558448 8.519034 2.695074 9.686425 9.633382 3.914314 1.096654 3.436226 2.171937 6.191336 7.210976 4.764809 9.509529 8.780404 2.432242 10.704204 10.627879 5.008172 0.000000 7.343115 7.190140 5.979342 4.715556 6.448525 8.764142 5.038406 3.458178 8.618620 3.928660 6.215215 9.446260 7.266679 5.377634 9.347578 8.653562 2.166724 3.429143 1.095632 2.185593 4.435713 9.077709 7.289008 10.536071 6.960389 5.967971 10.442169 9.354189 2.464818 4.343722 0.000000 8.242444 7.653076 6.256879 5.443639 7.721676 9.663175 6.318701 3.967529 8.893843 3.456486 5.894895 9.990507 8.834035 4.663326 10.532775 10.134624 3.443236 2.172652 2.188619 1.095266 6.096948 9.057566 6.810317 11.032200 8.782088 4.787595 11.615263 10.991099 4.329809 2.510692 2.519722 0.000000 C20H12 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 0 240.21399999999988 AuxInfo=1/0/N:20,19,16,18,15,13,17,14,12,11,9,7,10,6,5,8,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:32C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s4s5;s4;s2;s8;s3;s6s9;s5;s10s11;s6;s13s15;s8;s10;s17;s18s19;s7;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8590058 0.2265089 0.1792444 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= 10440 NPrTT= 54412 LenC2= 9327 LenP2D= 31087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.14D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 219 219 219 219 219 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -768.088239977735 -768.165112763737 -0.076872786003 -768.255993276001 -0.090880512264 -768.254494035417 0.001499240585 -768.299351664523 -0.044857629106 -768.301380287387 -0.002028622864 -768.301530434634 -0.000150147247 -768.301592956543 -0.000062521909 -768.301598493747 -0.000005537204 -768.301792804481 -0.000194310734 -768.301792610751 0.000000193730 -768.301793148178 -0.000000537427 -768.301793234640 -0.000000086462 -768.301793282137 -0.000000047497 -768.301793284174 -0.000000002037 -768.301793284301 -0.000000000126 -768.301793284310 -0.000000000010 -768.301793284297 0.000000000013 -768.301793284 18 7.642811294572e+02 -4.424285936518e+03 1.570951535840e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 402653184 MDV= 84948387 LenX= 84948387 LenY= 84897770 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237415. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.05D-14 1.01D-09 XBig12= 1.87D+03 2.27D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.05D-14 1.01D-09 XBig12= 3.20D+02 3.24D+00. 96 vectors produced by pass 2 Test12= 1.05D-14 1.01D-09 XBig12= 2.84D+00 1.85D-01. 96 vectors produced by pass 3 Test12= 1.05D-14 1.01D-09 XBig12= 8.76D-04 2.48D-03. 82 vectors produced by pass 4 Test12= 1.05D-14 1.01D-09 XBig12= 1.27D-07 2.99D-05. 18 vectors produced by pass 5 Test12= 1.05D-14 1.01D-09 XBig12= 1.58D-11 2.95D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.01D-09 XBig12= 7.17D-15 7.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 486 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 417.688 3.510 241.581 -0.007 -0.001 79.061 948.877 16.777 599.702 -0.016 -0.005 121.498 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2470.200S Fri Aug 4 19:03:29 2017 -9.92715 -9.92698 -9.92442 -9.92095 -9.91867 -9.91820 -9.91506 -9.91500 -9.91355 -9.91321 -9.91189 -9.91092 -9.91046 -9.91033 -9.91028 -9.91024 -9.90839 -9.90410 -9.90296 -9.89062 -0.81763 -0.79635 -0.75862 -0.75124 -0.72962 -0.69790 -0.68542 -0.66071 -0.64921 -0.63973 -0.59293 -0.57262 -0.55814 -0.54791 -0.52110 -0.51375 -0.49688 -0.47082 -0.45972 -0.44805 -0.42868 -0.41574 -0.40885 -0.39869 -0.39327 -0.38639 -0.37393 -0.37111 -0.36445 -0.36014 -0.35024 -0.34699 -0.34014 -0.32976 -0.30972 -0.30687 -0.30526 -0.29550 -0.29177 -0.28565 -0.27584 -0.24866 -0.23457 -0.20557 -0.19786 -0.18480 -0.11071 -0.06919 -0.04800 -0.03066 -0.00159 0.01516 0.02429 0.07897 0.08528 0.09336 0.10269 0.10924 0.11826 0.12042 0.12111 0.12699 0.12991 0.13463 0.14355 0.14955 0.16154 0.16394 0.18135 0.19200 0.19858 0.20123 0.21302 0.21627 0.22110 0.22292 0.23152 0.23827 0.24029 0.25382 0.26690 0.27123 0.27318 0.28501 0.28554 0.29422 0.29889 0.30679 0.30784 0.31892 0.32779 0.33142 0.33247 0.33782 0.33787 0.33913 0.34918 0.35136 0.35602 0.35985 0.36363 0.36945 0.37501 0.37622 0.38109 0.38210 0.38545 0.38921 0.39256 0.40203 0.40989 0.41652 0.41932 0.42438 0.42490 0.42907 0.43109 0.44884 0.45526 0.46158 0.48674 0.49352 0.49697 0.50908 0.51263 0.52292 0.54820 0.55756 0.55882 0.57017 0.58994 0.59843 0.60564 0.61654 0.62035 0.62168 0.63017 0.63434 0.63752 0.64280 0.66538 0.68262 0.68896 0.72780 0.73255 0.74899 0.79016 0.80940 0.84617 0.86043 0.88256 0.89188 0.92303 0.93976 0.94636 0.95701 0.96660 0.97231 0.98764 0.99137 1.00124 1.00986 1.01715 1.03234 1.08958 1.11761 1.12504 1.14782 1.16229 1.16571 1.17899 1.19317 1.22851 1.23965 1.25651 1.26920 1.27088 1.30695 1.32013 1.38011 1.42646 1.44248 1.45979 1.50817 22.23445 22.43420 22.48214 22.51164 22.53644 22.57353 22.59027 22.60618 22.62513 22.64766 22.67917 22.69293 22.71717 22.72575 22.75617 22.76323 22.77204 22.79581 22.80606 22.85533 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 C 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 -0.388567 0.080595 0.427186 0.309445 0.652657 0.422427 -0.724243 0.123693 -0.374631 0.425524 -0.483669 -0.425495 -0.473026 -0.479657 -0.424875 -0.219906 -0.334434 -0.438528 -0.261385 -0.252046 0.232979 0.241176 0.242874 0.250833 0.244212 0.235233 0.248002 0.221603 0.220314 0.242490 0.228412 0.230808 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 C C C C C C C C C C C C C C C C C C C C -0.388567 0.080595 0.427186 0.309445 0.652657 0.422427 -0.491264 0.123693 -0.133454 0.425524 -0.240795 -0.174663 -0.228814 -0.244423 -0.176874 0.001697 -0.114120 -0.196038 -0.032973 -0.021238 0.00000 2.33837816e-01 -2.22712091e-01 5.09425983e-05 4.17688413e+02 3.50979456e+00 2.41580899e+02 -7.47753375e-03 -8.32155959e-04 7.90612507e+01 -5.4860 -0.0007 -0.0003 0.0004 5.8512 7.2671 58.4013 65.7512 140.3653 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 58.3802 65.7477 140.3643 161.9620 195.4644 215.8537 270.3353 282.9823 287.7415 345.5110 379.1646 421.2381 436.5144 475.3096 502.8155 512.2429 532.1272 556.9226 565.7164 572.2668 611.2065 625.3170 643.4508 649.2142 688.5741 713.2084 744.7031 747.9655 759.2254 771.0903 810.4845 813.6978 828.1945 855.3283 863.5174 868.6512 886.7608 913.1901 917.7474 938.6350 956.1642 961.8527 982.1939 984.8643 993.9816 1027.4238 1031.5824 1042.4115 1070.7459 1094.4823 1127.7347 1160.2270 1179.6424 1184.4367 1207.9916 1233.2133 1233.8997 1252.7426 1271.7468 1304.2004 1322.8443 1341.6785 1377.7642 1394.1738 1403.7320 1420.2048 1436.8157 1452.0147 1463.0204 1475.2710 1479.1642 1503.4391 1551.8534 1580.9217 1614.9635 1621.1601 1623.7882 1632.0547 3121.1724 3122.1048 3123.0011 3131.1451 3134.3906 3141.4095 3150.1468 3152.1672 3154.7544 3165.0278 3173.5987 3200.5444 4.5988 4.6801 4.2547 5.0736 4.3777 3.8504 4.0195 3.9738 6.5046 5.5557 3.6504 3.0852 4.6983 4.7589 6.7768 3.2208 3.5907 6.7912 2.6974 6.3550 3.0943 6.8046 6.4294 4.1183 6.0858 2.6493 5.8018 1.5089 1.3170 1.4403 1.7486 6.6458 2.2625 4.3291 1.9065 4.5714 1.6907 1.7007 1.5042 1.8629 1.3871 4.9743 1.3800 1.3707 1.3984 2.2529 3.1626 2.3323 2.4763 1.3139 2.0457 1.4115 1.0868 1.2430 1.7499 1.6875 1.7071 1.9292 1.9052 1.9857 3.1734 4.2820 2.6639 3.8156 2.5741 3.0581 4.4849 3.2654 2.7416 6.7059 4.3692 3.5984 5.8246 7.7080 6.2568 7.0987 6.8859 7.9732 1.0868 1.0860 1.0861 1.0888 1.0923 1.0921 1.0974 1.0920 1.0980 1.0996 1.0884 1.1044 0.0092 0.0119 0.0494 0.0784 0.0985 0.1057 0.1731 0.1875 0.3173 0.3908 0.3092 0.3225 0.5275 0.6335 1.0095 0.4979 0.5990 1.2410 0.5086 1.2262 0.6811 1.5677 1.5684 1.0227 1.7001 0.7940 1.8957 0.4974 0.4473 0.5046 0.6768 2.5925 0.9143 1.8660 0.8376 2.0323 0.7833 0.8356 0.7465 0.9670 0.7472 2.7114 0.7844 0.7834 0.8140 1.4012 1.9829 1.4932 1.6728 0.9273 1.5329 1.1195 0.8911 1.0274 1.5045 1.5121 1.5313 1.7839 1.8155 1.9900 3.2718 4.5414 2.9793 4.3696 2.9884 3.6342 5.4551 4.0563 3.4574 8.5990 5.6323 4.7922 8.2645 11.3504 9.6146 10.9920 10.6971 12.5127 6.2379 6.2370 6.2412 6.2894 6.3226 6.3500 6.4165 6.3928 6.4387 6.4899 6.4586 6.6652 0.0549 1.2061 1.5620 0.4352 0.3108 7.2532 1.1257 1.0367 1.0459 0.5553 0.0004 6.1870 0.2790 2.3586 2.0592 3.0931 2.6193 13.0667 4.7347 0.2742 0.2571 1.9577 1.7492 0.0637 0.3039 17.2439 0.6146 51.1924 52.6680 0.0317 0.0015 7.3951 90.9180 7.5502 33.5524 0.1894 2.0824 19.3528 8.2065 3.2218 4.2676 0.2388 2.4897 1.2074 0.7941 1.8330 1.9517 8.9424 0.9560 25.1321 2.7986 2.0277 1.5052 11.4489 7.4176 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