Gaussian 09 GINC-KIMIK2021 CBGUSER 000186434 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 275.21180319999985 0 1 AuxInfo=1/0/N:14,13,17,21,12,15,18,19,11,20,9,6,10,22,7,5,8,16,4,3,1,2/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:33FOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s7;s6s10;s5;s6;s9s12;s8s13;s2s8;s9;s7;s16s17;s10;s18;s1s20s21;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30609.inp" -scrdir="/scratch/" chk=000186434.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000186434 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 19 16 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 18.9984033 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 15 16 17 17 18 18 19 20 20 21 21 22 16 33 4 5 6 8 9 7 12 11 13 10 18 15 16 14 17 11 20 23 14 24 15 25 26 27 19 19 28 21 29 30 22 31 22 32 1.3347 1.3726 0.9902 1.4439 1.4062 1.4451 1.4261 1.4207 1.4405 1.4451 1.3785 1.4589 1.4229 1.4308 1.4521 1.403 1.4416 1.4153 1.4265 1.431 1.0892 1.3608 1.0913 1.3509 1.0895 1.0905 1.093 1.4125 1.3842 1.0914 1.3731 1.0934 1.086 1.3719 1.0887 1.4218 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 4 4 5 3 3 8 3 3 7 3 3 11 5 5 10 4 4 15 4 4 14 7 7 11 6 6 10 5 5 14 6 6 15 9 9 12 8 8 13 2 2 8 9 9 19 7 7 21 16 16 17 10 10 22 18 18 22 1 1 20 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 21 21 21 22 22 22 33 5 6 6 8 9 9 7 12 12 11 13 13 10 18 18 15 16 16 14 17 17 11 20 20 10 23 23 14 24 24 15 25 25 12 26 26 13 27 27 8 19 19 19 28 28 21 29 29 17 30 30 22 31 31 22 32 32 20 21 21 112.0799 120.1623 119.4271 120.4107 119.882 119.9594 120.1586 119.6504 118.6995 121.6501 119.7222 118.5858 121.692 119.1229 121.9004 118.9767 119.4513 117.8794 122.6693 118.6019 119.6077 121.7904 120.1447 119.571 120.2843 120.9491 120.5845 118.4664 121.4784 117.9455 120.5761 121.5389 117.1055 121.3556 121.0985 117.9859 120.9156 121.115 116.7106 122.1744 116.1147 121.4264 122.4589 120.9114 119.2345 119.8541 121.5616 118.4909 119.9475 118.984 120.2287 120.7873 118.5002 119.4155 122.0842 117.9201 121.7866 120.2933 119.1761 117.3535 123.4703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D98 33 33 5 5 6 6 4 4 6 6 4 4 5 5 3 3 9 9 3 3 8 8 3 3 12 12 3 3 7 7 3 3 13 13 3 3 11 11 5 5 18 18 5 5 10 10 4 4 16 16 4 4 15 15 4 4 17 17 4 4 14 14 7 7 20 20 7 7 11 11 5 5 24 24 6 6 25 25 2 2 8 8 9 9 28 28 7 7 29 29 10 10 31 31 18 18 32 32 2 2 3 3 3 3 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 16 16 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 12 12 12 12 11 11 11 11 13 13 13 13 10 10 10 10 18 18 18 18 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 11 11 11 11 20 20 20 20 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 8 19 8 9 8 9 7 12 7 12 11 13 11 13 15 16 15 16 14 17 14 17 10 18 10 18 14 24 14 24 10 23 10 23 15 25 15 25 11 20 11 20 21 29 21 29 13 27 13 27 2 19 2 19 12 26 12 26 19 28 19 28 6 23 6 23 22 31 22 31 9 26 9 26 8 27 8 27 17 30 17 30 16 30 16 30 22 32 22 32 1 21 1 21 1 20 1 20 179.9947 -0.0035 179.9997 -0.0005 -0.0008 179.999 179.9993 0.0004 -0.0002 -179.9991 -179.9986 0.0008 0.0009 -179.9997 0.0002 179.9997 -179.9996 -0.0001 0.0003 -179.9991 -179.9999 0.0007 -0.0007 -179.9999 179.9981 -0.001 -0.0001 179.9996 -179.999 0.0007 -0.0006 179.9985 -180.0 -0.0009 -0.0002 179.999 179.9992 -0.0016 0.001 -179.9992 -179.9998 0.0 179.9996 -0.001 0.0004 179.9998 0.0004 -179.9988 -179.9991 0.0017 -179.9987 -0.0005 0.0008 179.9989 -0.0001 179.9998 179.9993 -0.0008 -0.0006 179.9988 180.0 -0.0007 -0.0004 -179.9995 179.9998 0.0007 -0.0005 179.9993 179.9993 -0.0009 0.0 -179.9999 -179.9997 0.0004 -0.0004 179.9988 -179.9995 -0.0004 179.9987 -0.0004 0.0006 -179.9985 0.0 179.999 -179.9994 -0.0003 -0.0004 179.9998 -179.9998 0.0003 179.9989 0.0006 -0.0009 -179.9992 -179.9985 -0.0002 0.0013 179.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 11935 NPrTT= 62623 LenC2= 10449 LenP2D= 34628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.40D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01500 0.01617 0.01649 0.01664 0.01684 0.01694 0.01717 0.01730 0.01732 0.01754 0.01839 0.01910 0.01951 0.01953 0.01973 0.01987 0.01992 0.02003 0.02021 0.02054 0.02060 0.02062 0.02078 0.02099 0.02121 0.02156 0.02169 0.02216 0.02267 0.02280 0.14027 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16013 0.16162 0.16342 0.20325 0.22392 0.22546 0.22701 0.22772 0.23704 0.24225 0.24579 0.24637 0.24884 0.24937 0.25000 0.25002 0.25014 0.26370 0.32157 0.33509 0.34463 0.34484 0.34656 0.34716 0.34766 0.34870 0.34882 0.34935 0.34984 0.35276 0.35790 0.36876 0.37749 0.37857 0.38690 0.38838 0.39195 0.39786 0.39957 0.40371 0.41146 0.42106 0.42414 0.42846 0.43673 0.44736 0.47388 0.48137 0.48681 0.49146 0.49646 0.50697 0.51255 0.52238 0.53424 RFO step: Lambda=-3.67993560D-06. 1 2 0.00101517 0.00000070 0.00000052 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 D98 2.66455 2.65631 1.86877 2.72357 2.71512 2.74923 2.72355 2.72492 2.74816 2.72705 2.65437 2.73997 2.74573 2.70960 2.73457 2.68616 2.71733 2.69187 2.69514 2.71319 2.07257 2.62100 2.06575 2.60806 2.07158 2.07187 2.06591 2.67923 2.65245 2.07035 2.63966 2.06549 2.07508 2.61816 2.06838 2.68402 2.06722 1.93532 2.10239 2.08170 2.09909 2.09506 2.09285 2.09528 2.08659 2.06260 2.13400 2.08638 2.07651 2.12030 2.07918 2.14483 2.05918 2.08781 2.06987 2.12550 2.07039 2.08009 2.13271 2.09237 2.08937 2.10145 2.12277 2.08478 2.07563 2.12230 2.09075 2.07013 2.12105 2.06168 2.10045 2.11585 2.07063 2.09671 2.10423 2.06262 2.11634 2.03960 2.12663 2.11696 2.10955 2.08250 2.09114 2.12754 2.09620 2.05945 2.09463 2.09272 2.09584 2.07930 2.10217 2.10172 2.06702 2.12823 2.08793 2.08418 2.05505 2.14396 3.14157 -0.00002 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 0.00040 -0.00016 -0.00001 0.00016 -0.00025 0.00000 0.00009 -0.00008 -0.00024 0.00003 -0.00025 0.00026 -0.00017 -0.00018 0.00013 -0.00019 0.00026 -0.00015 0.00011 0.00031 -0.00005 -0.00027 0.00011 -0.00026 -0.00005 -0.00005 0.00001 0.00002 0.00006 0.00000 0.00017 0.00013 -0.00020 -0.00014 -0.00018 0.00006 -0.00021 0.00008 0.00000 0.00004 -0.00003 -0.00003 -0.00001 0.00004 0.00007 0.00005 -0.00012 0.00000 -0.00007 0.00006 0.00003 -0.00030 0.00027 -0.00006 -0.00010 0.00016 -0.00008 0.00000 0.00008 -0.00007 -0.00014 0.00021 0.00000 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0.00060 0.00025 -0.00034 0.00009 0.00006 -0.00122 0.00116 -0.00052 0.00057 -0.00006 -0.00084 0.00058 0.00026 -0.00137 0.00006 0.00132 -0.00155 -0.00022 0.00177 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.66590 2.65622 1.86881 2.72396 2.71468 2.74920 2.72383 2.72485 2.74764 2.72702 2.65395 2.74051 2.74546 2.70910 2.73476 2.68580 2.71788 2.69149 2.69527 2.71396 2.07243 2.62057 2.06603 2.60767 2.07141 2.07173 2.06593 2.67915 2.65259 2.07034 2.64013 2.06581 2.07451 2.61784 2.06783 2.68395 2.06658 1.93582 2.10243 2.08192 2.09884 2.09497 2.09290 2.09531 2.08688 2.06263 2.13367 2.08640 2.07625 2.12053 2.07927 2.14375 2.06017 2.08758 2.06950 2.12611 2.07005 2.08009 2.13304 2.09205 2.08876 2.10237 2.12292 2.08456 2.07571 2.12234 2.09032 2.07053 2.12109 2.06188 2.10021 2.11603 2.07102 2.09614 2.10455 2.06247 2.11616 2.03898 2.12665 2.11756 2.10979 2.08216 2.09123 2.12761 2.09498 2.06060 2.09411 2.09329 2.09578 2.07846 2.10275 2.10198 2.06564 2.12829 2.08925 2.08263 2.05483 2.14573 3.14158 -0.00001 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000396 0.000103 0.007034 0.001015 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.435329e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 15 16 17 17 18 18 19 20 20 21 21 22 16 33 4 5 6 8 9 7 12 11 13 10 18 15 16 14 17 11 20 23 14 24 15 25 26 27 19 19 28 21 29 30 22 31 22 32 1.41 1.4057 0.9889 1.4412 1.4368 1.4548 1.4412 1.442 1.4543 1.4431 1.4046 1.4499 1.453 1.4339 1.4471 1.4215 1.4379 1.4245 1.4262 1.4358 1.0968 1.387 1.0932 1.3801 1.0962 1.0964 1.0932 1.4178 1.4036 1.0956 1.3968 1.093 1.0981 1.3855 1.0945 1.4203 1.0939 -DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 16 4 4 5 3 3 8 3 3 7 3 3 11 5 5 10 4 4 15 4 4 14 7 7 11 6 6 10 5 5 14 6 6 15 9 9 12 8 8 13 2 2 8 9 9 19 7 7 21 16 16 17 10 10 22 18 18 22 1 1 20 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 21 21 21 22 22 22 33 5 6 6 8 9 9 7 12 12 11 13 13 10 18 18 15 16 16 14 17 17 11 20 20 10 23 23 14 24 24 15 25 25 12 26 26 13 27 27 8 19 19 19 28 28 21 29 29 17 30 30 22 31 31 22 32 32 20 21 21 110.8856 120.458 119.2729 120.2691 120.0382 119.9113 120.0505 119.5526 118.1781 122.2693 119.5406 118.9752 121.4842 119.1281 122.8897 117.9822 119.6227 118.5949 121.7824 118.6247 119.1803 122.1951 119.8837 119.7121 120.4041 121.6259 119.4492 118.9249 121.5987 119.7913 118.61 121.5275 118.1256 120.347 121.2293 118.6383 120.1324 120.5635 118.1792 121.2572 116.8602 121.8471 121.2927 120.8681 119.3184 119.8135 121.8992 120.1032 117.9976 120.0136 119.9038 120.0826 119.1353 120.4452 120.4195 118.4315 121.9388 119.6297 119.4145 117.7457 122.8398 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-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 = -0.0001|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003 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 33 33 5 5 6 6 4 4 6 6 4 4 5 5 3 3 9 9 3 3 8 8 3 3 12 12 3 3 7 7 3 3 13 13 3 3 11 11 5 5 18 18 5 5 10 10 4 4 16 16 4 4 15 15 4 4 17 17 4 4 14 14 7 7 20 20 7 7 11 11 5 5 24 24 6 6 25 25 2 2 8 8 9 9 28 28 7 7 29 29 10 10 31 31 18 18 32 2 2 3 3 3 3 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 16 16 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 12 12 12 12 11 11 11 11 13 13 13 13 10 10 10 10 18 18 18 18 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 11 11 11 11 20 20 20 20 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 8 19 8 9 8 9 7 12 7 12 11 13 11 13 15 16 15 16 14 17 14 17 10 18 10 18 14 24 14 24 10 23 10 23 15 25 15 25 11 20 11 20 21 29 21 29 13 27 13 27 2 19 2 19 12 26 12 26 19 28 19 28 6 23 6 23 22 31 22 31 9 26 9 26 8 27 8 27 17 30 17 30 16 30 16 30 22 32 22 32 1 21 1 21 1 20 1 179.9988 -0.0012 -180.0 0.0 0.0 -180.0 -180.0 0.0001 0.0 180.0001 180.0 -0.0001 0.0 179.9999 0.0001 -179.9999 -179.9999 0.0001 -0.0001 179.9999 179.9999 0.0 0.0 -179.9999 -180.0001 0.0 -0.0001 -180.0001 180.0 0.0 0.0 -180.0 -179.9999 0.0001 0.0001 -179.9999 -180.0 0.0 0.0 -180.0 179.9999 -0.0001 -180.0 0.0 0.0001 180.0 -0.0001 179.9999 179.9999 -0.0001 180.0 0.0 -0.0001 -180.0001 0.0001 180.0001 -180.0 0.0001 0.0 -180.0 180.0 0.0001 0.0 -180.0 180.0 0.0 0.0 180.0 -180.0 0.0 0.0 -180.0 -179.9999 0.0 0.0 -180.0 180.0 0.0 -180.0 0.0 0.0 180.0 0.0001 -179.9999 180.0 0.0 0.0 180.0 -180.0 0.0 -180.0001 0.0 -0.0001 -179.9999 180.0001 -0.0001 0.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 275.21180319999985 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3.474815 8.455576 7.425367 3.948827 5.374992 5.071211 7.660263 6.443862 8.626971 9.669953 8.808741 2.182791 9.828017 3.439554 1.093926 2.179517 5.977404 4.483332 8.079881 6.943141 9.679797 9.183249 2.488919 10.870017 4.331927 0.000000 12.132070 0.988908 5.722957 4.444277 6.941687 6.034722 8.213915 3.250707 4.710105 8.408907 7.420917 7.077575 5.182305 6.133801 3.803074 1.986186 3.916292 9.475186 2.521947 9.790558 10.687332 10.794790 7.882054 8.121464 5.839372 6.615917 3.412703 4.633709 9.610417 2.345914 10.144318 11.645977 0.000000 0.7720487 0.1627985 0.1344481 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 233 233 233 233 233 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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= 11935 NPrTT= 62623 LenC2= 10411 LenP2D= 34410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.46D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 232 232 232 232 232 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -942.375527428657 -942.469978571054 -0.094451142397 -942.587530010233 -0.117551439179 -942.598630697883 -0.011100687650 -942.633196625624 -0.034565927741 -942.636706013675 -0.003509388051 -942.637022828621 -0.000316814946 -942.637057895525 -0.000035066904 -942.637063052899 -0.000005157374 -942.636862545607 0.000200507292 -942.636862345920 0.000000199687 -942.636862831674 -0.000000485754 -942.636862958725 -0.000000127051 -942.636862984069 -0.000000025344 -942.636862984824 -0.000000000755 -942.636862984893 -0.000000000069 -942.636862984977 -0.000000000085 -942.636862985 17 9.389418477456e+02 -5.396439271524e+03 1.915712616684e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.53454679e+00 5.90016327e-01 -2.35690562e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 9 8 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 -0.058536614 -0.013670616 -0.000002581 0.020712317 -0.017667272 -0.000000414 0.014791421 -0.006105148 0.000000419 -0.009675174 -0.006963863 0.000000614 -0.005119112 0.014446389 -0.000000916 0.020783889 -0.004652142 -0.000000260 0.001405496 0.013305454 -0.000000034 -0.009398648 -0.004455533 0.000000084 -0.004269215 0.012402947 0.000000095 -0.004531417 -0.015184156 0.000000322 -0.016961785 -0.000131351 -0.000001353 -0.021189459 -0.005939388 0.000000106 -0.026672201 -0.000235314 0.000000254 0.020269766 0.003295295 0.000000541 0.029092653 0.006239872 0.000002093 0.001178197 0.006611132 -0.000002409 -0.003509828 0.012444207 0.000000199 0.016577885 0.006424060 0.000001907 0.000782419 -0.007141784 -0.000000306 0.012761227 -0.003360908 0.000000808 -0.009145297 -0.003492370 -0.000000025 0.034355452 0.016020935 0.000000342 -0.000530992 -0.004918106 0.000000396 0.002559359 0.003122193 0.000000225 -0.000296156 -0.004698963 -0.000000541 0.000600473 0.004040432 -0.000000133 -0.000724933 -0.001496073 -0.000000889 0.000348494 0.003040922 0.000000483 -0.003627058 -0.000148608 -0.000000315 0.007489332 0.001411514 0.000000542 -0.003757771 -0.002630879 -0.000000105 -0.003936520 0.001042353 -0.000000148 -0.001826200 -0.000955232 0.000001001 0.058536614 0.010746806 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -942.647766793408 -942.647806168665 -0.000039375256 -942.647803159533 0.000003009131 -942.647821292379 -0.000018132846 -942.647822900387 -0.000001608008 -942.647822971713 -0.000000071327 -942.647823004488 -0.000000032775 -942.647823006226 -0.000000001738 -942.647823006404 -0.000000000178 -942.647823006415 -0.000000000011 -942.647823006440 -0.000000000025 -942.647823006 11 9.379843061170e+02 -5.361353652833e+03 1.898700747180e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 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= 29403 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 -24.271369 -18.806628 -9.989665 -9.979725 -9.928984 -9.926932 -9.926582 -9.925641 -9.923545 -9.922914 -9.922831 -9.922038 -9.921519 -9.920262 -9.919849 -9.919706 -9.915502 -9.913780 -9.911329 -9.909780 -9.909278 -9.908998 -1.099366 -0.984476 -0.820732 -0.798414 -0.766765 -0.759262 -0.725753 -0.709389 -0.690565 -0.682634 -0.664963 -0.646648 -0.595114 -0.583343 -0.574743 -0.562251 -0.554268 -0.522966 -0.505620 -0.486659 -0.475421 -0.466675 -0.453829 -0.447177 -0.433936 -0.414301 -0.408807 -0.398789 -0.395869 -0.391172 -0.383727 -0.382184 -0.376840 -0.366492 -0.359346 -0.357677 -0.352785 -0.341548 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0.673746 0.685308 0.686491 0.715098 0.718240 0.723231 0.742587 0.762773 0.791106 0.798698 0.835744 0.852788 0.864401 0.888061 0.896903 0.911520 0.926796 0.939779 0.947445 0.959249 0.965546 0.972164 0.981366 0.990796 0.992665 1.010120 1.014509 1.026279 1.048862 1.094293 1.100567 1.125458 1.128694 1.143772 1.175442 1.182935 1.195370 1.207357 1.228961 1.256545 1.270738 1.283022 1.317156 1.352502 1.383824 1.395168 1.405535 1.459476 1.509916 1.716502 1.940472 22.216667 22.410217 22.489478 22.514453 22.529095 22.557236 22.582384 22.614807 22.635244 22.646098 22.680132 22.701194 22.714624 22.744768 22.759884 22.763029 22.778389 22.790962 22.798479 22.828170 41.506357 52.994664 37.167932 29.116866 15.957024 15.955471 15.953186 15.953468 15.952954 15.951940 15.951956 15.952318 15.952874 15.954180 15.952721 15.953804 15.954419 15.954479 15.952747 15.953682 15.953716 15.953327 15.954286 15.952518 3.672310 2.579156 1.482700 1.531384 1.554089 1.558164 1.578300 1.688581 1.645769 1.661960 1.812384 1.682601 1.579021 1.680728 1.512404 1.493360 1.568827 1.708281 1.731175 1.437837 1.377396 1.632813 1.505553 1.688901 1.483450 1.250823 1.478049 1.356034 1.602084 1.841436 1.520461 1.228180 1.519021 1.442392 1.454083 1.361537 1.483510 1.685178 1.864850 1.441565 2.277948 1.061575 1.981405 1.868249 1.486033 1.617313 1.141553 1.426758 1.180332 1.325605 1.487584 1.405581 1.451964 1.564341 1.419723 1.446097 1.654634 1.569320 1.495878 2.449605 1.711904 1.687680 1.499748 1.313134 1.200008 1.149633 1.878706 1.515546 1.397414 1.237792 1.603542 1.497614 1.330120 1.348183 1.939123 1.314231 1.491785 1.263795 1.591046 1.397827 1.510740 1.061361 1.408168 1.184573 1.264453 1.337445 1.557169 1.324741 1.511898 1.935494 1.353075 1.371442 1.320858 1.692316 1.979025 1.459230 1.546615 1.789093 1.423335 1.870407 1.630351 2.164728 1.433591 1.395703 1.878463 1.690341 2.086551 1.718008 2.054751 1.514780 1.713568 1.881148 1.417952 1.813484 1.489068 2.282715 2.070395 1.757259 2.496594 2.521420 1.482316 2.266385 1.481403 1.982001 2.357974 1.523647 1.534874 2.207832 2.241672 2.319103 1.514305 2.492442 2.312708 1.591244 2.284931 2.422821 1.562588 2.368076 2.782789 2.576469 1.647190 2.871971 2.926648 2.262442 2.897246 1.583577 2.881533 3.430719 3.016852 2.500710 2.529983 2.234602 2.699923 2.298075 1.964028 2.241115 2.298502 2.266965 2.919207 2.488666 2.384850 3.378314 2.537273 2.647330 2.916536 2.882117 2.895096 2.871093 2.866438 2.919525 2.698566 2.880901 2.800990 2.881131 2.932118 2.969837 2.866914 2.905557 2.853242 3.044143 2.824234 2.966782 2.864526 3.005181 3.064726 2.986288 3.040291 3.083631 2.910554 3.099406 2.848231 2.871771 2.927789 2.866947 2.887639 2.905814 5.036307 6.407872 57.412893 57.404635 57.409176 57.404261 57.405525 57.401125 57.403775 57.409903 57.411851 57.415233 57.404192 57.406876 57.406150 57.399834 57.393258 57.401380 57.395834 57.384482 57.391563 57.381656 105.845712 135.434599 9.379843061170D+02 PT1499.300S Mon Oct 9 12:20:07 2017 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 F O 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 -0.172109 -0.425618 -0.000837 0.045259 0.336382 0.548758 0.146137 0.237969 0.510156 0.501228 -0.832282 -0.444128 -0.485980 -0.533356 -0.424919 0.134498 -0.462684 -0.287506 -0.460140 -0.655796 -0.449719 0.346899 0.253496 0.219535 0.247719 0.242349 0.272522 0.246055 0.222931 0.227425 0.272946 0.258102 0.364705 0.00000 -9.92693 -9.92658 -9.92564 -9.92354 -9.92291 -9.92283 -9.92204 -9.92152 -9.92026 -9.91985 -9.91971 -9.91550 -9.91378 -9.91133 -9.90978 -9.90928 -9.90900 -1.09937 -0.98448 -0.82073 -0.79841 -0.76677 -0.75926 -0.72575 -0.70939 -0.69057 -0.68263 -0.66496 -0.64665 -0.59511 -0.58334 -0.57474 -0.56225 -0.55427 -0.52297 -0.50562 -0.48666 -0.47542 -0.46668 -0.45383 -0.44718 -0.43394 -0.41430 -0.40881 -0.39879 -0.39587 -0.39117 -0.38373 -0.38218 -0.37684 -0.36649 -0.35935 -0.35768 -0.35279 -0.34155 -0.33622 -0.32653 -0.31838 -0.31291 -0.30874 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-0.0163 -0.0839 -0.0343 -1456.8795 -1356.7344 -382.9039 -0.0025 -0.0222 3.9184 0 -942.647823 4.083E-9 2.217E-4 4.1636085,6.8048885,-10.968497,0.6130305,0.0003378,0.0007104 C01 [X(C20H11F1O1)] 1.6884733 0.6574374 0.0000432 @ -0.000356028 -0.000214437 0.000000069 -0.000129875 0.000155324 -0.000000133 -0.000262444 0.000122842 0.000000058 0.000128606 0.000237004 0.000000100 -0.000070046 -0.000246804 -0.000000151 -0.000506770 0.000068576 -0.000000085 -0.000135863 -0.000110384 -0.000000091 0.000432818 -0.000149347 0.000000077 0.000349654 -0.000127926 -0.000000044 0.000315883 0.000184362 0.000000127 0.000373986 0.000038942 0.000000014 0.000373801 0.000160380 0.000000037 0.000465260 -0.000150301 0.000000057 -0.000411322 0.000038273 -0.000000048 -0.000449210 -0.000120289 0.000000033 -0.000225688 0.000064564 -0.000000194 -0.000183494 -0.000097704 0.000000013 0.000161154 -0.000093537 0.000000054 0.000406841 0.000005177 -0.000000038 -0.000699408 -0.000372692 0.000000029 -0.000693096 0.000187071 0.000000030 0.001010263 0.000205871 -0.000000130 0.000023495 0.000038960 0.000000011 -0.000151239 0.000014537 0.000000019 0.000028661 0.000047063 0.000000026 -0.000072852 -0.000024916 0.000000005 0.000030509 0.000009443 0.000000019 -0.000042607 0.000017157 -0.000000028 0.000226399 0.000070918 0.000000004 -0.000204642 -0.000001115 -0.000000011 0.000049109 0.000165126 0.000000007 0.000211111 -0.000086292 -0.000000002 0.000007034 -0.000035847 0.000000165 275.21180319999985 AuxInfo=1/0/N:14,13,17,21,12,15,18,19,11,20,9,6,10,22,7,5,8,16,4,3,1,2/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:33FOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s7;s6s10;s5;s6;s9s12;s8s13;s2s8;s9;s7;s16s17;s10;s18;s1s20s21;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000186434 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C20H11FO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.21180319999985 0 1 AuxInfo=1/0/N:14,13,17,21,12,15,18,19,11,20,9,6,10,22,7,5,8,16,4,3,1,2/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:33FOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s7;s6s10;s5;s6;s9s12;s8s13;s2s8;s9;s7;s16s17;s10;s18;s1s20s21;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27963.inp" -scrdir="/scratch/" chk=000186434-Freq.chk nprocshared=4 mem=7GB #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 000186434 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 19 16 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 18.9984033 15.9949146 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 0 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 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| 0.001006 0.000220 0.007767 0.001450 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.267594e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1582.0208318057 242 572 242 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 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 0 275.21180319999985 AuxInfo=1/0/N:14,13,17,21,12,15,18,19,11,20,9,6,10,22,7,5,8,16,4,3,1,2/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:33FOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s7;s6s10;s5;s6;s9s12;s8s13;s2s8;s9;s7;s16s17;s10;s18;s1s20s21;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.232891 0.000000 6.507247 4.905509 0.000000 7.932709 3.726937 1.441250 0.000000 5.694737 6.195697 1.436779 2.498179 0.000000 6.165865 5.100042 1.454828 2.498848 2.507610 0.000000 4.240709 7.403400 2.498068 3.822080 1.454263 2.887391 0.000000 8.887889 2.408718 2.496792 1.441241 3.813010 2.874150 4.994718 0.000000 8.582654 4.248877 2.495820 1.441964 2.888632 3.819884 4.342827 2.497563 0.000000 3.724754 7.508470 2.870237 4.311243 2.506612 2.471433 1.452980 5.169383 5.198763 0.000000 4.897330 6.473490 2.470741 3.779032 2.871656 1.404631 2.492022 4.278777 4.966360 1.426205 0.000000 6.595589 6.486865 2.470837 2.848961 1.443093 3.811157 2.537385 4.290198 2.461593 3.846273 4.313858 0.000000 7.387572 4.198869 2.502506 2.861968 3.820931 1.449930 4.337135 2.455572 4.303823 3.804387 2.490498 4.972788 0.000000 7.957012 5.686170 2.849562 2.476616 2.470565 4.304369 3.807003 3.799443 1.437948 4.976879 5.148633 1.386975 5.160307 0.000000 8.620117 2.818819 2.877984 2.496585 4.314706 2.469779 5.180903 1.447072 3.816636 4.941135 3.751963 5.163264 1.380126 4.973031 0.000000 10.258785 1.405656 3.783064 2.461451 4.959620 4.295453 6.256208 1.421453 2.843651 6.554381 5.700044 5.122670 3.760294 4.281303 2.506255 0.000000 10.006388 3.740869 3.790369 2.472109 4.312975 4.970880 5.767074 2.858202 1.424476 6.583084 6.227679 3.771226 5.140292 2.505900 4.305236 2.443585 0.000000 3.694511 8.709830 3.830692 5.033993 2.536820 4.319784 1.433857 6.309055 5.268889 2.474290 3.782701 3.003392 5.769713 4.390228 6.596145 7.495227 6.668994 0.000000 10.760262 2.467621 4.289407 2.848176 5.164027 5.163665 6.581655 2.474715 2.459861 7.159353 6.534641 4.921434 4.930287 3.786407 3.806328 1.417791 1.403613 7.651895 0.000000 2.413826 8.871187 4.305990 5.746937 3.819448 3.778166 2.498100 6.568168 6.604919 1.435759 2.483569 5.034571 4.973747 6.269304 6.216245 7.966175 8.001384 2.837429 8.594987 0.000000 2.422843 9.876800 4.972263 6.278097 3.816485 5.158118 2.474648 7.468380 6.630070 2.855378 4.281583 4.400173 6.576606 5.786918 7.571348 8.724788 8.040367 1.396848 8.976580 2.463961 0.000000 1.410021 9.914164 5.127787 6.543267 4.284813 4.903983 2.830940 7.544619 7.172633 2.432676 3.738394 5.219229 6.207219 6.568245 7.373488 8.897238 8.596380 2.420262 9.361549 1.385471 1.420322 0.000000 5.005697 6.904313 3.466040 4.661693 3.968403 2.165798 3.480349 4.913289 5.939507 2.179457 1.096757 5.410577 2.715720 6.218331 4.090987 6.317541 7.133411 4.651937 7.296032 2.697699 4.907342 4.075963 0.000000 6.371952 7.560140 3.465192 3.941987 2.201148 4.701852 2.776898 5.383195 3.441939 4.218252 4.972214 1.093151 5.956259 2.137919 6.233219 6.184253 4.641853 2.677697 5.883291 5.186940 4.015868 5.076436 6.054553 0.000000 7.443965 4.852977 3.485989 3.958060 4.694297 2.191478 4.960258 3.454411 5.399972 4.133150 2.710154 5.943796 1.096231 6.226210 2.152962 4.655571 6.212258 6.361223 5.911910 5.069294 6.985957 6.401055 2.472491 6.878421 0.000000 8.704367 6.308240 3.945941 3.465371 3.463501 5.400737 4.692377 4.679120 2.186543 5.956437 6.220651 2.156967 6.227270 1.096386 5.946632 4.915968 2.733230 5.040418 4.131002 7.187050 6.421362 7.348224 7.297977 2.460837 7.302027 0.000000 9.544617 2.451642 3.970889 3.474542 5.407664 3.468563 6.251829 2.187076 4.681430 5.920793 4.647573 6.222979 2.160019 5.934992 1.093233 2.723016 4.921775 7.673673 4.136283 7.131054 8.614485 8.343111 4.804580 7.301150 2.501264 6.855933 0.000000 10.612757 4.630999 4.672955 3.464039 4.951915 5.946994 6.388887 3.953780 2.181238 7.353763 7.141057 4.120755 6.211356 2.739604 5.400820 3.436147 1.095584 7.116831 2.167841 8.741200 8.511213 9.208546 8.093156 4.802898 7.290577 2.508800 5.999961 0.000000 4.560325 8.923894 4.210484 5.197009 2.785430 4.988979 2.196068 6.574754 5.126774 3.473175 4.679959 2.683691 6.419147 4.013830 7.077218 7.626576 6.454756 1.093009 7.579251 3.930077 2.139928 3.404488 5.623857 1.994847 7.125413 4.455455 8.169717 6.741542 0.000000 11.853565 2.717745 5.387488 3.946250 6.236192 6.233328 7.663848 3.464558 3.453974 8.257385 7.614280 5.898419 5.901316 4.675649 4.687746 2.183631 2.172799 8.701548 1.098085 9.692990 10.040446 10.453055 8.347707 6.807360 6.832179 4.836094 4.831540 2.498728 8.576266 0.000000 2.647482 9.190553 4.949472 6.364783 4.705774 4.128628 3.494505 6.999913 7.366429 2.202732 2.727261 6.004939 5.094728 7.176167 6.429060 8.419767 8.725606 3.931820 9.187471 1.094543 3.451261 2.157128 2.479221 6.236337 4.951423 8.139204 7.236181 9.535226 5.024285 10.278892 0.000000 2.634382 10.862702 5.961666 7.210290 4.716525 6.234095 3.474816 8.455577 7.425367 3.948827 5.374992 5.071212 7.660264 6.443861 8.626971 9.669954 8.808741 2.182792 9.828017 3.439554 1.093927 2.179517 5.977404 4.483332 8.079881 6.943142 9.679798 9.183249 2.488919 10.870017 4.331928 0.000000 12.132070 0.988908 5.722957 4.444277 6.941688 6.034722 8.213916 3.250707 4.710105 8.408907 7.420917 7.077575 5.182305 6.133801 3.803075 1.986186 3.916291 9.475186 2.521948 9.790558 10.687332 10.794790 7.882054 8.121464 5.839372 6.615917 3.412703 4.633710 9.610417 2.345914 10.144318 11.645977 0.000000 C20H11FO 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 0 275.21180319999985 AuxInfo=1/0/N:14,13,17,21,12,15,18,19,11,20,9,6,10,22,7,5,8,16,4,3,1,2/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:33FOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s7;s6s10;s5;s6;s9s12;s8s13;s2s8;s9;s7;s16s17;s10;s18;s1s20s21;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7720488 0.1627985 0.1344481 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= 11935 NPrTT= 62623 LenC2= 10411 LenP2D= 34410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.46D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 232 232 232 232 232 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -942.405254851722 -942.492664542025 -0.087409690303 -942.594294418913 -0.101629876888 -942.592368756609 0.001925662304 -942.642975484258 -0.050606727650 -942.647400074457 -0.004424590198 -942.647919337842 -0.000519263385 -942.647985413761 -0.000066075919 -942.647996038054 -0.000010624293 -942.647833946948 0.000162091106 -942.647833429242 0.000000517705 -942.647834281311 -0.000000852068 -942.647834369252 -0.000000087941 -942.647834411624 -0.000000042372 -942.647834414204 -0.000000002580 -942.647834414363 -0.000000000159 -942.647834414437 -0.000000000074 -942.647834414426 0.000000000011 -942.647834414 18 9.379842398352e+02 -5.361353626112e+03 1.898700720057e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654846. IVT= 197608 IEndB= 197608 NGot= 939524096 MDV= 507043583 LenX= 507043583 LenY= 506984578 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= 29403 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439467201. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 2.55D+03 3.88D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 4.88D+02 4.09D+00. 99 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 3.71D+00 2.08D-01. 99 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 3.30D-03 6.00D-03. 91 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 8.35D-07 6.17D-05. 21 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 8.75D-11 7.17D-07. 2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 1.68D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 510 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 457.243 8.151 242.902 0.008 0.006 81.314 1146.575 62.742 599.411 0.023 0.017 125.414 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3117.200S Mon Oct 9 12:33:18 2017 -24.27137 -18.80663 -9.98966 -9.97973 -9.92898 -9.92693 -9.92658 -9.92564 -9.92355 -9.92291 -9.92283 -9.92204 -9.92152 -9.92026 -9.91985 -9.91971 -9.91550 -9.91378 -9.91133 -9.90978 -9.90928 -9.90900 -1.09937 -0.98448 -0.82073 -0.79841 -0.76677 -0.75926 -0.72575 -0.70939 -0.69057 -0.68263 -0.66496 -0.64665 -0.59511 -0.58334 -0.57474 -0.56225 -0.55427 -0.52297 -0.50562 -0.48666 -0.47542 -0.46668 -0.45383 -0.44718 -0.43394 -0.41430 -0.40881 -0.39879 -0.39587 -0.39117 -0.38373 -0.38219 -0.37684 -0.36649 -0.35935 -0.35768 -0.35279 -0.34155 -0.33622 -0.32653 -0.31838 -0.31291 -0.30874 -0.29953 -0.28500 -0.28407 -0.27036 -0.24319 -0.23549 -0.23080 -0.20566 -0.17421 -0.09749 -0.06537 -0.05028 -0.04298 -0.01370 -0.00364 0.02097 0.04881 0.05335 0.06086 0.08441 0.09087 0.10298 0.11224 0.11528 0.11824 0.12778 0.13432 0.14033 0.15204 0.15953 0.16737 0.16940 0.17979 0.18373 0.19455 0.20304 0.21090 0.21795 0.22345 0.22748 0.23905 0.24809 0.25255 0.25689 0.26384 0.26847 0.27729 0.27843 0.27857 0.29044 0.29321 0.29865 0.30371 0.31767 0.31921 0.32502 0.32945 0.33267 0.33798 0.33904 0.34157 0.34258 0.34947 0.35607 0.35916 0.36647 0.36874 0.37497 0.37941 0.38144 0.38464 0.38628 0.38767 0.39977 0.40142 0.41539 0.41908 0.42671 0.43257 0.43848 0.43885 0.45160 0.45658 0.47224 0.47608 0.49051 0.49334 0.49546 0.50272 0.52563 0.52887 0.53611 0.55213 0.55532 0.57277 0.58922 0.59650 0.59746 0.61119 0.62151 0.62852 0.63892 0.66020 0.66157 0.67375 0.68531 0.68649 0.71510 0.71824 0.72323 0.74259 0.76277 0.79111 0.79870 0.83575 0.85279 0.86440 0.88807 0.89690 0.91152 0.92680 0.93978 0.94745 0.95925 0.96555 0.97216 0.98137 0.99080 0.99267 1.01012 1.01451 1.02628 1.04886 1.09429 1.10057 1.12546 1.12869 1.14377 1.17544 1.18293 1.19537 1.20736 1.22896 1.25654 1.27074 1.28302 1.31715 1.35250 1.38382 1.39517 1.40553 1.45948 1.50991 1.71650 1.94047 22.21667 22.41022 22.48948 22.51445 22.52909 22.55724 22.58238 22.61481 22.63524 22.64610 22.68013 22.70119 22.71462 22.74477 22.75988 22.76303 22.77839 22.79096 22.79848 22.82817 41.50636 52.99466 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 F O 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 -0.206377 -0.430144 0.012813 0.050774 0.327596 0.526947 0.171381 0.258242 0.510516 0.482011 -0.812261 -0.452411 -0.491397 -0.522308 -0.432944 0.108046 -0.465161 -0.315902 -0.429172 -0.621893 -0.414351 0.333413 0.249708 0.223342 0.244867 0.239781 0.272810 0.244358 0.228006 0.220134 0.270924 0.255183 0.363469 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 F O C C C C C C C C C C C C C C C C C C C C -0.206377 -0.066675 0.012813 0.050774 0.327596 0.526947 0.171381 0.258242 0.510516 0.482011 -0.562553 -0.229069 -0.246529 -0.282527 -0.160134 0.108046 -0.220803 -0.087896 -0.209038 -0.350969 -0.159168 0.333413 0.00000 1.68307592e+00 6.71106379e-01 4.34423088e-05 4.57243058e+02 8.15117823e+00 2.42902053e+02 8.04355545e-03 5.63461255e-03 8.13138182e+01 -0.0009 0.0004 0.0010 6.8803 13.1859 17.8884 48.3701 81.0010 121.0529 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 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 48.3312 80.9996 121.0517 133.1440 161.7661 208.0953 242.8318 263.2713 263.3418 286.4801 323.6567 356.4757 366.2623 371.4373 414.5594 422.0865 433.5015 476.0235 484.6084 507.5751 508.3151 516.2030 527.9435 537.8427 582.9816 590.5994 609.3984 651.4784 671.4935 690.9800 713.0436 736.4476 749.1574 759.3562 772.1576 796.4030 807.7142 809.4453 828.7288 844.0767 862.5472 871.7950 932.5444 939.2526 940.1908 949.3805 952.8808 977.8454 994.4693 997.2816 1061.8973 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