Gaussian 09 GINC-KIMIK2069 CBGUSER 000187343 EM64L-G09RevD.01 12-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 267.18980319999986 0 1 AuxInfo=1/0/N:21,20,19,18,17,16,13,14,9,15,12,10,6,8,4,7,11,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3/rA:34FOOC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s4;s4;s3s5;;s4s8;s8;s1s6s10;s8;s6;s7s13;s12;s10;s15s16;s12;s15;s18;s19s20;s5;s7;s9;s13;s14;s16;s17;s18;s2;s19;s3;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3660.inp" -scrdir="/scratch/" chk=000187343.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000187343 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 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 10 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 20 21 11 5 30 7 32 5 6 9 7 22 11 13 14 23 9 10 12 24 11 16 15 18 14 25 26 17 19 17 27 28 20 29 21 31 21 33 34 1.3341 1.4318 0.9823 1.4324 0.9819 1.5137 1.4262 1.3816 1.5548 1.1201 1.3901 1.4661 1.5024 1.1195 1.4207 1.4163 1.4571 1.0944 1.4212 1.4455 1.415 1.4214 1.3391 1.0929 1.0895 1.4467 1.4211 1.3572 1.0909 1.0904 1.3806 1.0919 1.3804 1.0893 1.415 1.0893 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 5 7 5 5 6 2 2 2 4 4 7 4 4 11 3 3 3 5 5 14 9 9 10 4 4 8 8 8 11 1 1 6 8 8 15 6 6 14 7 7 13 12 12 17 10 10 17 15 15 16 12 12 20 15 15 21 18 18 21 19 19 20 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 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 30 32 6 9 9 4 7 22 7 22 22 11 13 13 5 14 23 14 23 23 10 12 12 8 24 24 11 16 16 6 10 10 15 18 18 14 25 25 13 26 26 17 19 19 17 27 27 16 28 28 20 29 29 21 31 31 21 33 33 20 34 34 110.6833 110.6958 119.9017 119.4515 120.6279 109.8714 108.4893 102.575 114.7454 111.7444 108.6767 117.1774 119.829 122.9923 108.4008 110.2112 102.6161 114.101 108.823 112.0173 119.0974 121.6253 119.2773 121.6398 119.6609 118.6967 117.5887 119.9124 122.4989 118.5892 117.5445 123.866 119.3094 121.9411 118.7494 121.8825 117.101 121.0165 122.6026 115.0754 122.2988 119.7061 119.7021 120.5918 120.6936 118.604 120.7023 121.1005 117.8334 121.0661 120.7914 119.1286 120.0798 120.404 119.0894 120.5066 120.2527 120.4974 119.2499 120.1002 120.6312 119.2686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D99 30 30 30 32 32 32 6 6 6 9 9 9 5 5 9 9 5 5 6 6 2 2 2 4 4 4 22 22 22 4 4 13 13 4 4 11 11 3 3 5 5 23 23 10 10 12 12 9 9 12 12 9 9 10 10 8 8 16 16 8 8 11 11 8 8 18 18 8 8 15 15 6 6 25 25 12 12 19 19 12 12 17 17 10 10 27 27 12 12 29 29 15 15 31 31 18 18 33 33 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 5 5 5 7 7 7 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 13 13 13 13 14 14 14 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 16 16 16 16 15 15 15 15 18 18 18 18 14 14 14 14 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 4 7 22 5 14 23 2 7 22 2 7 22 11 13 11 13 8 24 8 24 3 14 23 3 14 23 3 14 23 1 10 1 10 14 25 14 25 13 26 13 26 13 26 4 24 4 24 11 16 11 16 15 18 15 18 1 6 1 6 17 27 17 27 17 19 17 19 20 29 20 29 7 26 7 26 16 28 16 28 21 31 21 31 15 28 15 28 21 33 21 33 20 34 20 34 19 34 19 34 -52.5705 73.5986 -171.5324 75.7195 -49.8056 -169.2625 100.9686 -21.5713 -145.8658 -77.4605 159.9997 35.7051 -178.9742 1.425 -0.5639 179.8353 178.9022 -0.5037 0.4847 -178.9211 143.7969 -92.9947 32.9059 -92.9204 30.288 156.1886 32.9815 156.1899 -77.9096 -179.6005 0.192 -0.0133 179.7791 10.2512 -169.7217 -169.3254 10.7017 101.1615 -77.1218 -21.0595 160.6572 -145.2646 36.452 -0.0107 179.4007 179.9404 -0.6482 -0.3508 179.6785 179.6969 -0.2738 -179.6489 0.4015 0.3022 -179.6474 -179.9444 0.2611 0.0255 -179.769 0.0757 -179.8983 -179.8936 0.1325 -0.1346 179.9147 179.8166 -0.1341 -179.9399 0.1727 0.1103 -179.7771 0.5708 178.7313 -179.4574 -1.2968 -0.0661 179.9754 179.8842 -0.0744 0.065 -179.9573 -179.8853 0.0924 0.0977 -179.9451 -179.929 0.0282 -0.0153 -179.9765 179.871 -0.0902 0.0314 179.9954 -179.9459 0.0181 -0.0567 179.9788 179.905 -0.0596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 60511 LenC2= 10225 LenP2D= 33577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.62D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00582 0.01149 0.01251 0.01385 0.01561 0.01577 0.01608 0.01673 0.01706 0.01736 0.01756 0.01814 0.01844 0.01971 0.01983 0.02009 0.02014 0.02059 0.02077 0.02079 0.02111 0.02121 0.02149 0.02218 0.02221 0.02252 0.04096 0.04977 0.05399 0.06497 0.07669 0.08190 0.13942 0.15587 0.15907 0.15962 0.15991 0.15999 0.16000 0.16000 0.16002 0.16003 0.16066 0.16761 0.17173 0.19086 0.21123 0.21998 0.22372 0.22785 0.22902 0.23633 0.24421 0.24595 0.24952 0.24988 0.25101 0.25547 0.26436 0.30147 0.30941 0.31575 0.31824 0.34322 0.34473 0.34598 0.34713 0.34764 0.34865 0.34879 0.34891 0.34906 0.35025 0.35930 0.36141 0.37777 0.38284 0.39282 0.39528 0.40080 0.40548 0.40693 0.41563 0.42306 0.43074 0.44423 0.46289 0.47123 0.47356 0.48195 0.50368 0.50959 0.51685 0.53580 0.55867 RFO step: Lambda=-5.20045497D-08. 1 2 0.00042575 0.00000083 0.00000081 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 D99 2.67522 2.81250 1.87636 2.81289 1.87570 2.87465 2.72212 2.64116 2.92844 2.08242 2.64417 2.77668 2.86441 2.08291 2.70250 2.72861 2.76561 2.06714 2.68508 2.72815 2.72891 2.70152 2.58550 2.06873 2.06945 2.73181 2.70075 2.61017 2.06601 2.07137 2.64792 2.06728 2.64451 2.07186 2.69266 2.06986 2.06962 1.89386 1.89103 2.05944 2.11814 2.10336 1.92401 1.91282 1.80583 1.98539 1.94167 1.88522 2.03802 2.10132 2.14378 1.94042 1.92042 1.80559 1.97052 1.87147 1.94821 2.06372 2.14780 2.07165 2.13162 2.05559 2.09571 2.05406 2.10680 2.12232 2.06184 2.04593 2.17533 2.07978 2.14251 2.06089 2.11883 2.05311 2.11038 2.11375 2.05793 2.10868 2.09153 2.08920 2.10246 2.09811 2.07073 2.11435 2.11850 2.06537 2.09931 2.11678 2.09617 2.07023 2.11070 2.07239 2.10009 2.10137 2.09105 2.09077 2.08743 2.10176 2.09399 -0.94226 1.25586 -3.01998 1.38370 -0.81258 -2.89607 1.60823 -0.54830 -2.68206 -1.46173 2.66492 0.53116 -3.04511 0.10886 0.02548 -3.10374 3.05065 -0.06619 -0.01753 -3.13436 2.66498 -1.45004 0.70293 -1.45561 0.71256 2.86553 0.70900 2.87717 -1.25304 3.13795 -0.01788 -0.01634 3.11101 0.16944 -3.01647 -2.95900 0.13827 1.70158 -1.35983 -0.47752 2.74426 -2.58736 0.63441 0.00039 3.11667 -3.13545 -0.01917 0.00762 -3.13730 -3.13947 -0.00120 3.13598 -0.00435 0.00016 -3.14017 3.12899 0.00152 -0.00924 -3.13671 0.00137 -3.14030 3.13950 -0.00217 0.00073 -3.14047 3.14112 -0.00008 3.14041 0.00001 0.00006 -3.14034 0.03423 3.09331 -3.06159 -0.00251 -0.00060 3.14079 3.14060 -0.00120 0.00006 3.14113 -3.14114 -0.00007 -0.00045 3.14135 3.14122 -0.00016 -0.00002 -3.14135 3.14040 -0.00093 -0.00001 3.14145 -3.14108 0.00038 -0.00001 -3.14147 3.14133 -0.00014 0.00009 -0.00004 0.00001 -0.00001 0.00001 0.00001 -0.00004 0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00004 0.00003 -0.00002 0.00000 -0.00003 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 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0.00006 0.00009 0.00009 0.00012 0.00005 0.00008 0.00023 0.00006 0.00008 -0.00009 -0.00007 -0.00001 0.00007 0.00014 0.00012 0.00003 -0.00003 -0.00013 0.00038 -0.00016 0.00032 -0.00022 -0.00013 -0.00001 -0.00006 0.00005 -0.00008 -0.00004 0.00001 0.00005 0.00003 0.00006 -0.00006 -0.00003 -0.00002 -0.00005 0.00005 0.00001 0.00009 0.00000 0.00005 -0.00003 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00010 -0.00011 -0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00003 -0.00001 0.00012 -0.00017 0.00006 -0.00015 0.00003 0.00009 -0.00015 0.00008 0.00007 0.00000 0.00007 -0.00003 0.00006 0.00002 -0.00009 0.00008 -0.00006 0.00001 -0.00005 -0.00002 0.00009 -0.00007 0.00007 0.00000 0.00000 -0.00006 -0.00003 0.00006 -0.00001 0.00001 0.00005 0.00001 0.00003 0.00001 -0.00004 0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00005 0.00004 -0.00007 0.00018 0.00008 -0.00007 -0.00001 -0.00009 0.00001 0.00003 -0.00004 0.00011 -0.00006 0.00003 -0.00005 -0.00006 0.00004 0.00000 0.00003 -0.00004 -0.00003 -0.00010 0.00013 0.00000 0.00001 -0.00001 -0.00002 0.00005 -0.00002 0.00003 -0.00003 0.00000 0.00002 0.00005 -0.00008 -0.00007 0.00013 -0.00008 -0.00001 -0.00004 0.00005 0.00000 0.00003 -0.00003 0.00000 0.00007 -0.00007 0.00002 0.00004 -0.00006 0.00004 -0.00003 -0.00001 0.00000 -0.00006 0.00006 -0.00002 -0.00002 0.00004 -0.00372 -0.00373 -0.00372 -0.00105 -0.00102 -0.00106 -0.00001 -0.00014 0.00004 0.00020 0.00007 0.00025 0.00022 0.00007 0.00000 -0.00014 -0.00038 -0.00022 -0.00016 0.00000 0.00027 0.00024 0.00022 0.00027 0.00024 0.00022 0.00014 0.00011 0.00008 -0.00031 0.00013 -0.00016 0.00027 -0.00011 -0.00023 -0.00026 -0.00038 -0.00024 0.00010 -0.00030 0.00004 -0.00021 0.00013 0.00020 0.00003 0.00006 -0.00011 -0.00007 -0.00006 0.00005 0.00007 0.00016 0.00010 0.00003 -0.00004 0.00034 -0.00009 0.00033 -0.00010 -0.00010 -0.00001 -0.00009 0.00001 -0.00009 -0.00005 -0.00002 0.00001 0.00004 0.00008 -0.00002 0.00002 0.00023 -0.00011 0.00036 0.00001 0.00005 -0.00003 0.00002 -0.00006 0.00000 -0.00001 0.00004 0.00003 0.00004 0.00012 -0.00006 0.00002 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00003 -0.00001 -0.00003 -0.00001 -0.00003 2.67534 2.81233 1.87642 2.81274 1.87573 2.87473 2.72197 2.64124 2.92851 2.08243 2.64423 2.77665 2.86447 2.08293 2.70241 2.72869 2.76555 2.06715 2.68503 2.72813 2.72899 2.70145 2.58557 2.06873 2.06945 2.73175 2.70072 2.61022 2.06601 2.07137 2.64796 2.06729 2.64454 2.07187 2.69263 2.06986 2.06962 1.89383 1.89101 2.05944 2.11808 2.10340 1.92395 1.91300 1.80591 1.98532 1.94166 1.88514 2.03803 2.10135 2.14374 1.94053 1.92036 1.80562 1.97047 1.87141 1.94825 2.06372 2.14784 2.07161 2.13159 2.05549 2.09583 2.05406 2.10681 2.12231 2.06182 2.04598 2.17531 2.07982 2.14248 2.06089 2.11884 2.05317 2.11031 2.11367 2.05805 2.10860 2.09152 2.08916 2.10250 2.09811 2.07075 2.11432 2.11850 2.06545 2.09923 2.11681 2.09621 2.07017 2.11074 2.07236 2.10009 2.10136 2.09099 2.09083 2.08741 2.10174 2.09403 -0.94598 1.25212 -3.02369 1.38265 -0.81360 -2.89713 1.60822 -0.54845 -2.68203 -1.46153 2.66499 0.53141 -3.04490 0.10893 0.02548 -3.10388 3.05027 -0.06640 -0.01769 -3.13436 2.66525 -1.44980 0.70315 -1.45533 0.71280 2.86575 0.70914 2.87728 -1.25296 3.13764 -0.01776 -0.01650 3.11128 0.16934 -3.01670 -2.95926 0.13789 1.70134 -1.35973 -0.47782 2.74430 -2.58758 0.63454 0.00059 3.11670 -3.13538 -0.01927 0.00754 -3.13736 -3.13942 -0.00114 3.13614 -0.00426 0.00019 -3.14021 3.12933 0.00143 -0.00891 -3.13681 0.00127 -3.14031 3.13941 -0.00216 0.00064 -3.14052 3.14110 -0.00007 3.14045 0.00009 0.00004 -3.14032 0.03447 3.09320 -3.06123 -0.00250 -0.00055 3.14076 3.14062 -0.00126 0.00006 3.14113 -3.14111 -0.00004 -0.00041 3.14148 3.14117 -0.00014 0.00000 -3.14133 3.14038 -0.00095 -0.00001 3.14147 -3.14107 0.00041 -0.00001 -3.14150 3.14132 -0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000011 0.005363 0.000426 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.234048e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 10 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 20 21 11 5 30 7 32 5 6 9 7 22 11 13 14 23 9 10 12 24 11 16 15 18 14 25 26 17 19 17 27 28 20 29 21 31 21 33 34 1.4157 1.4883 0.9929 1.4885 0.9926 1.5212 1.4405 1.3976 1.5497 1.102 1.3992 1.4694 1.5158 1.1022 1.4301 1.4439 1.4635 1.0939 1.4209 1.4437 1.4441 1.4296 1.3682 1.0947 1.0951 1.4456 1.4292 1.3812 1.0933 1.0961 1.4012 1.094 1.3994 1.0964 1.4249 1.0953 1.0952 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 5 7 5 5 6 2 2 2 4 4 7 4 4 11 3 3 3 5 5 14 9 9 10 4 4 8 8 8 11 1 1 6 8 8 15 6 6 14 7 7 13 12 12 17 10 10 17 15 15 16 12 12 20 15 15 21 18 18 21 19 19 20 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 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 30 32 6 9 9 4 7 22 7 22 22 11 13 13 5 14 23 14 23 23 10 12 12 8 24 24 11 16 16 6 10 10 15 18 18 14 25 25 13 26 26 17 19 19 17 27 27 16 28 28 20 29 29 21 31 31 21 33 33 20 34 34 108.5101 108.3478 117.9972 121.3602 120.5139 110.2378 109.5967 103.4665 113.7547 111.2497 108.0153 116.77 120.3967 122.8293 111.1781 110.0319 103.4529 112.9027 107.2271 111.6241 118.2423 123.0601 118.6967 122.1329 117.7768 120.0751 117.6889 120.7105 121.6003 118.1348 117.2233 124.6372 119.1628 122.7569 118.0803 121.3998 117.6346 120.916 121.1087 117.9106 120.8184 119.8357 119.7023 120.462 120.2128 118.6439 121.1433 121.3814 118.3372 120.2814 121.2828 120.1016 118.6156 120.9341 118.7393 120.3266 120.3994 119.8083 119.7923 119.6011 120.4222 119.9767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 30 30 30 32 32 32 6 6 6 9 9 9 5 5 9 9 5 5 6 6 2 2 2 4 4 4 22 22 22 4 4 13 13 4 4 11 11 3 3 5 5 23 23 10 10 12 12 9 9 12 12 9 9 10 10 8 8 16 16 8 8 11 11 8 8 18 18 8 8 15 15 6 6 25 25 12 12 19 19 12 12 17 17 10 10 27 27 12 12 29 29 15 15 31 31 18 18 33 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 5 5 5 7 7 7 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 13 13 13 13 14 14 14 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 16 16 16 16 15 15 15 15 18 18 18 18 14 14 14 14 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 4 7 22 5 14 23 2 7 22 2 7 22 11 13 11 13 8 24 8 24 3 14 23 3 14 23 3 14 23 1 10 1 10 14 25 14 25 13 26 13 26 13 26 4 24 4 24 11 16 11 16 15 18 15 18 1 6 1 6 17 27 17 27 17 19 17 19 20 29 20 29 7 26 7 26 16 28 16 28 21 31 21 31 15 28 15 28 21 33 21 33 20 34 20 34 19 34 19 -53.9877 71.9553 -173.0319 79.2802 -46.5573 -165.9326 92.1448 -31.4154 -153.6708 -83.751 152.6888 30.4333 -174.472 6.237 1.46 -177.8309 174.7892 -3.7922 -1.0041 -179.5856 152.6919 -83.0812 40.2747 -83.4001 40.8268 164.1828 40.6229 164.8499 -71.7942 179.7913 -1.0246 -0.9365 178.2475 9.7084 -172.8311 -169.5382 7.9223 97.4932 -77.9126 -27.3599 157.2343 -148.2451 36.3492 0.0226 178.5722 -179.6479 -1.0982 0.4365 -179.7541 -179.8784 -0.069 179.6782 -0.2495 0.0092 -179.9185 179.2781 0.0873 -0.5295 -179.7203 0.0783 -179.926 179.8802 -0.1242 0.0418 -179.9358 179.9729 -0.0047 179.9322 0.0004 0.0037 -179.9281 1.9613 177.2337 -175.4162 -0.1439 -0.0343 179.9538 179.9431 -0.0688 0.0033 179.9737 -179.9742 -0.0037 -0.0258 179.9864 179.9787 -0.0092 -0.0012 -179.9862 179.9316 -0.0534 -0.0007 179.9918 -179.9707 0.0218 -0.0004 -179.9929 179.9847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.18980319999986 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10.794252 4.787127 2.448332 5.015229 8.989619 0.000000 5.086980 4.221873 0.992577 3.120035 2.835948 3.273844 2.032501 5.026878 4.090824 5.138990 4.341405 6.256009 3.078346 2.540421 7.315051 6.405132 7.350949 6.728706 8.560797 8.048641 8.886869 3.022630 2.868605 4.474742 3.904648 3.119995 6.769223 8.333630 6.248593 4.536130 9.399371 0.000000 8.363016 7.534684 8.773124 6.450975 7.205946 7.422424 8.618955 4.702590 5.067895 5.946227 7.150541 3.455967 8.842075 9.350970 3.933273 6.214077 5.378876 2.165415 3.431449 1.095322 2.186541 6.779775 9.259524 4.493151 9.599731 10.441988 7.289241 5.974992 2.469651 7.977839 4.343978 8.570821 0.000000 8.545930 9.175297 10.315720 7.706081 8.792603 8.310901 10.134560 5.422892 6.336794 6.225360 7.621763 3.959740 9.779654 10.568204 3.455290 5.894911 4.663726 3.441278 2.170243 2.188427 1.095195 8.592197 10.923440 6.144734 10.322414 11.652913 6.818197 4.796335 4.330762 9.410713 2.507578 9.925117 2.516326 0.000000 0.6125206 0.1919538 0.1562772 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= 231 231 232 232 232 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 60511 LenC2= 10196 LenP2D= 33408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.67D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 230 230 230 231 231 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -942.519818903512 -942.567287973028 -0.047469069516 -942.752299602663 -0.185011629635 -942.778177831794 -0.025878229131 -942.805704377683 -0.027526545889 -942.808737005865 -0.003032628182 -942.808779960661 -0.000042954797 -942.808802457551 -0.000022496890 -942.808633704824 0.000168752727 -942.808632849198 0.000000855625 -942.808634285528 -0.000001436330 -942.808634350226 -0.000000064697 -942.808634390758 -0.000000040533 -942.808634392126 -0.000000001368 -942.808634392284 -0.000000000158 -942.808634392290 -0.000000000006 -942.808634392287 0.000000000003 -942.808634392 17 9.392105194617e+02 -5.331258102839e+03 1.884247406667e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.91745350e-01 6.15551229e-01 -1.02666120e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013056228 0.058976241 -0.001295804 0.001856039 -0.019639297 -0.028993807 -0.013237130 -0.009292993 0.031969488 -0.005744321 -0.005596249 0.006551694 -0.006773892 -0.001427511 0.010450583 -0.006331436 -0.003810089 0.000263571 0.006175641 -0.009382576 -0.010576617 0.004900857 -0.013094794 -0.000701291 0.010491982 -0.005037443 0.001720172 -0.001301560 0.009891782 -0.000116872 0.017301758 -0.042493099 -0.000463967 -0.011156719 -0.006722357 -0.000446027 0.019020549 0.020403098 -0.005178428 -0.022871287 -0.016035146 -0.002925403 0.007774337 0.013827240 0.000284325 -0.022003527 0.009545027 -0.000909873 0.018613695 -0.008856738 0.000858944 -0.012923084 -0.000493171 -0.000497284 -0.000470880 0.010416219 -0.000094350 0.008805466 -0.008771593 0.000369437 0.009770716 -0.009244211 0.000461690 -0.003782060 0.011009677 -0.001224602 0.009789475 0.006094650 -0.000740002 -0.004462741 0.000553217 0.000293226 -0.000853292 0.002116569 0.002241694 -0.003188467 0.004444207 -0.000473698 -0.001133653 0.002115366 -0.000061231 0.002262405 0.003077184 0.000057469 0.001875981 -0.002449196 0.000067103 -0.000443044 0.005477818 -0.004998943 0.003067189 0.003485158 0.000087092 0.003523418 0.005637265 0.003830113 0.000392727 -0.004130564 0.000024111 0.004111086 -0.000593688 0.000167486 0.058976241 0.011470423 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -942.824083685036 -942.824095922009 -0.000012236973 -942.824094560508 0.000001361501 -942.824096411531 -0.000001851023 -942.824096425581 -0.000000014050 -942.824096439152 -0.000000013571 -942.824096439627 -0.000000000475 -942.824096439669 -0.000000000042 -942.824096439699 -0.000000000030 -942.824096440 9 9.382093194941e+02 -5.297940105016e+03 1.868178237672e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 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 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 -24.287444 -18.767724 -18.767275 -10.000708 -9.962719 -9.961526 -9.939957 -9.939683 -9.939066 -9.933703 -9.933436 -9.930422 -9.929104 -9.922377 -9.921759 -9.920988 -9.920497 -9.919264 -9.918892 -9.918539 -9.918138 -1.114942 -0.938463 -0.926252 -0.823171 -0.796948 -0.764963 -0.738824 -0.717340 -0.705350 -0.687434 -0.669584 -0.652592 -0.602820 -0.590703 -0.569595 -0.564857 -0.544930 -0.521906 -0.498784 -0.484197 -0.481033 -0.461486 -0.455090 -0.440950 -0.430615 -0.423083 -0.414835 -0.411188 -0.403758 -0.400844 -0.389037 -0.386675 -0.378583 -0.371547 -0.365146 -0.358835 -0.346170 -0.337416 -0.328520 -0.325382 -0.309279 -0.305988 -0.302791 -0.294278 -0.286085 -0.280979 -0.254960 -0.247068 -0.243910 -0.217416 -0.207518 -0.205825 -0.096524 -0.086283 -0.058646 -0.037286 -0.006501 0.024281 0.035315 0.048520 0.054287 0.077844 0.081341 0.098045 0.103857 0.107198 0.109216 0.121314 0.125614 0.129899 0.137734 0.140931 0.141534 0.149064 0.164958 0.179615 0.184526 0.187394 0.194963 0.201741 0.206723 0.211110 0.222336 0.228648 0.233718 0.243569 0.246059 0.251260 0.258533 0.270579 0.276970 0.282966 0.288336 0.297576 0.301932 0.306705 0.314567 0.324378 0.326105 0.328280 0.332425 0.336926 0.345888 0.347834 0.352010 0.356665 0.359158 0.365522 0.371149 0.376030 0.378200 0.379825 0.387776 0.388940 0.394835 0.404034 0.407482 0.411023 0.419946 0.426531 0.440019 0.453192 0.463860 0.467572 0.475863 0.482186 0.483260 0.491501 0.507554 0.516577 0.520208 0.544111 0.555080 0.559861 0.573997 0.582793 0.593660 0.604034 0.610102 0.627961 0.638617 0.641408 0.651497 0.663628 0.669175 0.686046 0.693915 0.723901 0.752448 0.780057 0.785938 0.801547 0.821282 0.857044 0.873121 0.878692 0.896366 0.917066 0.923145 0.930824 0.935466 0.945483 0.955797 0.959931 0.975439 0.983548 0.993617 1.001520 1.007307 1.015976 1.041471 1.058729 1.069652 1.092731 1.111177 1.127103 1.139349 1.165938 1.180186 1.191101 1.207675 1.224025 1.235670 1.243909 1.278023 1.311132 1.315900 1.407817 1.414145 1.450835 1.497035 1.687688 1.733821 1.924186 22.233222 22.431305 22.470286 22.501727 22.558445 22.561728 22.579303 22.595358 22.628629 22.645838 22.675961 22.692783 22.712583 22.748125 22.755375 22.767040 22.777919 22.809543 41.499506 41.514828 52.980439 37.167816 29.118469 29.118280 15.954347 15.958116 15.958797 15.952244 15.953178 15.952264 15.953273 15.952686 15.953407 15.954473 15.955501 15.952472 15.953437 15.954203 15.955035 15.955109 15.954500 15.954473 3.668934 2.425773 2.587362 1.536461 1.548817 1.563463 1.566005 1.743553 1.650515 1.688661 1.670819 1.757678 1.576273 1.558595 1.489194 1.598453 1.684490 1.537470 1.585161 1.413444 1.509235 1.614139 1.508137 1.838728 1.376738 1.407985 1.420300 1.689731 1.578913 1.443640 1.558644 1.379106 1.449521 1.570486 1.250186 1.507685 1.758089 2.124056 1.561772 1.708489 1.691753 1.248490 1.390548 1.845118 1.738871 1.561411 1.716794 1.515248 1.638610 2.079902 1.542275 1.446858 1.499889 1.522359 1.443842 1.569845 1.561673 1.683736 2.741557 1.748686 1.453733 1.770730 1.266833 1.244971 1.315262 1.257113 1.687246 1.184475 1.258497 1.343996 1.535758 1.929292 1.637536 1.356112 1.343901 1.708311 1.716083 2.042165 1.532237 1.371954 1.172526 1.503355 1.193074 1.422216 1.488469 1.547700 1.287581 1.594632 1.213849 1.391267 1.644869 1.470605 1.839882 1.378560 1.689124 1.676328 1.931949 1.344614 1.624912 1.683322 1.676013 1.791709 1.817768 1.477253 1.881600 1.825354 2.128264 1.674559 1.597010 1.778655 1.880759 1.623359 1.949841 1.912192 2.164897 1.889044 2.128431 2.026148 1.982639 1.834616 2.082833 2.252460 2.082368 1.598242 2.028443 2.292381 1.736642 1.933852 2.148475 1.680782 1.909852 2.383117 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13098 0.86133 1.02502 0.91676 1.41063 1.11301 1.39352 0.48791 0.35286 0.50367 1.13241 0.85939 0.95067 0.91546 1.34498 1.11151 0.96368 0.53925 0.35856 0.24962 1.13241 0.85939 0.95147 0.91244 1.26976 1.18319 0.96546 0.47918 0.41320 0.26300 1.17435 0.81373 0.74902 0.42858 0.92533 0.89295 0.77817 -0.05610 -0.31514 0.23384 1.17444 0.81391 0.73558 0.66331 0.89426 0.93575 0.72410 0.10135 0.22585 0.07434 1.17427 0.81382 0.74672 0.46618 0.91509 0.91646 0.80446 -0.05602 -0.22024 0.24911 1.17445 0.81400 0.74196 0.61290 0.92553 0.91594 0.71009 0.11922 0.11675 0.06374 1.17433 0.81371 0.74952 0.47839 0.92045 0.90860 0.77559 -0.10401 -0.26134 0.21658 1.17432 0.81386 0.74501 0.60850 0.91960 0.94521 0.76609 0.25587 0.22558 0.23028 1.17428 0.81378 0.74821 0.48043 0.90959 0.92414 0.79723 -0.06650 -0.20698 0.22946 1.17447 0.81361 0.77105 0.39121 0.96709 0.67934 0.84766 0.15554 0.04319 0.20338 1.17433 0.81373 0.74954 0.48580 0.90711 0.92171 0.77673 -0.11600 -0.10427 0.21790 1.17439 0.81402 0.75279 0.52663 0.89961 0.95533 0.75710 0.04775 0.17282 0.24632 1.17443 0.81410 0.75150 0.53506 0.94490 0.88895 0.75223 0.15389 -0.00911 0.24699 1.17435 0.81381 0.75513 0.45289 0.92259 0.91603 0.76817 -0.21055 -0.21999 0.20709 1.17434 0.81400 0.74871 0.56121 0.91974 0.94333 0.75974 0.10616 0.17294 0.24116 1.17438 0.81395 0.75048 0.57829 0.94382 0.91725 0.75232 0.19434 0.09188 0.24522 1.17436 0.81399 0.75115 0.55021 0.93643 0.92306 0.75904 0.08300 0.11263 0.24280 1.17438 0.81398 0.75235 0.56183 0.91951 0.93777 0.75612 0.10056 0.16394 0.24936 1.17441 0.81409 0.75379 0.54001 0.91595 0.93831 0.75012 -0.00617 0.13478 0.24358 1.17441 0.81413 0.75459 0.54126 0.93857 0.91737 0.74969 0.13482 -0.02059 0.24159 0.51474 0.21022 0.51366 0.22442 0.51696 0.24239 0.51249 0.22173 0.51336 0.24278 0.51316 0.21735 0.51521 0.24433 0.51901 0.25272 0.48674 0.17080 0.51581 0.24144 0.48686 0.16931 0.51559 0.25239 0.51560 0.25158 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 F O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.195679 -0.425535 -0.429511 0.375290 -0.342877 0.190150 -0.194571 0.328167 -0.684295 0.196350 -0.046551 0.173406 -0.346754 -0.252948 0.420466 -0.441317 -0.461927 -0.346672 -0.429815 -0.258870 -0.245846 0.275048 0.261913 0.240647 0.265787 0.243857 0.269486 0.240460 0.228275 0.342452 0.242746 0.343831 0.232020 0.232817 0.00000 9.68681548e-01 5.14061566e-01 -2.15449580e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4621 1.3066 -0.0548 2.7879 -108.0523 -121.1698 -126.5960 -9.5819 4.8295 -1.2477 10.5537 -2.5638 -7.9900 -9.5819 4.8295 -1.2477 79.4182 23.0470 -4.5143 54.7614 51.1583 -24.8772 -9.6783 24.3234 7.5902 -6.4312 -6114.9777 -1799.9513 -346.7103 -259.3754 164.6248 -110.7565 -12.3990 -18.1298 27.5582 -1384.4967 -1315.7614 -435.4112 44.6784 -6.8216 -59.4004 0 -942.8240964 7.123E-9 2.692E-5 7.8464431,-1.9060937,-5.9403494,-7.1239346,3.5905935,-0.9276008 C01 [X(C18H13F1O2)] 0.9686815 0.5140616 -0.021545 @ -0.000029289 0.000084604 0.000004312 0.000049347 0.000012676 0.000030066 -0.000023701 -0.000002552 -0.000008232 -0.000027642 0.000065486 -0.000000990 -0.000006914 -0.000028579 -0.000064270 -0.000039609 -0.000054879 0.000009607 0.000012200 0.000015229 0.000010681 -0.000018272 -0.000065068 -0.000014277 0.000075101 0.000010898 0.000005102 -0.000032386 0.000056278 0.000002046 0.000077229 -0.000095120 0.000031614 -0.000013868 -0.000022223 -0.000007187 0.000028224 0.000007434 0.000002270 -0.000022418 -0.000029172 0.000012004 0.000027506 0.000037003 0.000004607 -0.000014145 0.000001774 0.000006600 0.000010898 -0.000022103 0.000004319 -0.000024056 0.000037668 -0.000010075 -0.000022205 0.000007082 -0.000004563 0.000036637 0.000011882 -0.000012606 -0.000006017 -0.000020633 -0.000011264 -0.000011338 -0.000005803 0.000006299 0.000008748 -0.000018625 -0.000005255 -0.000009814 -0.000005418 -0.000007462 -0.000007532 -0.000003831 0.000024562 0.000001495 0.000000681 0.000013255 -0.000001965 0.000001147 0.000015836 -0.000008597 0.000011049 0.000010668 0.000003390 -0.000004059 -0.000014010 -0.000028940 0.000011651 -0.000004426 -0.000000189 0.000006850 -0.000000904 0.000019113 -0.000014738 0.000002564 -0.000003453 0.000002107 -0.000019274 0.000002463 0.000011307 -0.000011619 267.18980319999986 AuxInfo=1/0/N:21,20,19,18,17,16,13,14,9,15,12,10,6,8,4,7,11,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3/rA:34FOOC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s4;s4;s3s5;;s4s8;s8;s1s6s10;s8;s6;s7s13;s12;s10;s15s16;s12;s15;s18;s19s20;s5;s7;s9;s13;s14;s16;s17;s18;s2;s19;s3;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000187343 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C18H13FO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.18980319999986 0 1 AuxInfo=1/0/N:21,20,19,18,17,16,13,14,9,15,12,10,6,8,4,7,11,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3/rA:34FOOC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s4;s4;s3s5;;s4s8;s8;s1s6s10;s8;s6;s7s13;s12;s10;s15s16;s12;s15;s18;s19s20;s5;s7;s9;s13;s14;s16;s17;s18;s2;s19;s3;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4257.inp" -scrdir="/scratch/" chk=000187343-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 000187343 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 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000039 0.015030 0.003254 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.081570e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1548.7284411327 236 556 236 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.18980319999986 AuxInfo=1/0/N:21,20,19,18,17,16,13,14,9,15,12,10,6,8,4,7,11,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3/rA:34FOOC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s4;s4;s3s5;;s4s8;s8;s1s6s10;s8;s6;s7s13;s12;s10;s15s16;s12;s15;s18;s19s20;s5;s7;s9;s13;s14;s16;s17;s18;s2;s19;s3;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.572124 0.000000 5.703634 3.747172 0.000000 3.714575 2.468895 3.272899 0.000000 4.951773 1.488313 2.506756 1.521198 0.000000 2.414556 3.325197 3.650321 1.440486 2.538961 0.000000 5.143890 2.482670 1.488517 2.571904 1.549666 2.917537 0.000000 3.734003 4.506976 5.438333 2.474840 3.871605 2.889931 5.018418 0.000000 4.196517 3.263109 4.308979 1.397643 2.545655 2.464322 3.833701 1.430102 0.000000 2.421441 5.025817 5.688599 2.858122 4.376157 2.497358 5.214081 1.443919 2.466651 0.000000 1.415666 4.490801 4.884602 2.418371 3.802666 1.399231 4.302321 2.451631 2.780906 1.420884 0.000000 4.922627 5.621927 6.661191 3.826287 5.087371 4.353088 6.339059 1.463500 2.543722 2.501224 3.786818 0.000000 2.863484 3.572649 3.349937 2.525058 2.902512 1.469356 2.512475 4.358903 3.805112 3.846711 2.519145 5.822068 0.000000 4.221399 3.225952 2.461506 2.919138 2.554863 2.475029 1.515781 5.193516 4.311647 4.965728 3.754309 6.632143 1.368189 0.000000 5.100794 6.878736 7.827230 4.981554 6.358335 5.192993 7.516162 2.507365 3.838791 2.860525 4.281226 1.444075 6.627973 7.610189 0.000000 2.825138 6.413447 7.034851 4.301718 5.819126 3.808551 6.614270 2.509633 3.797771 1.443674 2.500564 2.884253 5.017273 6.239628 2.465188 0.000000 4.206274 7.189768 7.959919 5.145375 6.637138 4.946017 7.603678 2.876540 4.304932 2.449265 3.753869 2.500468 6.260071 7.411132 1.445611 1.381242 0.000000 6.231417 5.823593 7.001392 4.414696 5.376569 5.283028 6.751705 2.539606 3.017166 3.831699 4.990341 1.429580 6.721493 7.324079 2.464252 4.312329 3.790886 0.000000 6.494468 8.037179 9.053715 6.272344 7.570303 6.594926 8.796814 3.815450 5.026845 4.289636 5.710387 2.484578 8.040723 8.985324 1.429174 3.763251 2.495424 2.825209 0.000000 7.388723 7.142655 8.334913 5.815371 6.752995 6.643938 8.136813 3.820122 4.418032 4.967566 6.235391 2.467272 8.094634 8.723255 2.837953 5.142279 4.283557 1.401217 2.441026 0.000000 7.507194 8.157796 9.282044 6.624854 7.745042 7.215856 9.072703 4.327697 5.264928 5.158373 6.544670 2.864584 8.684668 9.478341 2.461119 4.925719 3.779892 2.452423 1.399413 1.424896 0.000000 5.816968 2.047751 2.590941 2.177955 1.101971 3.428920 2.161500 4.135280 2.716079 4.916053 4.576490 5.141463 3.911247 3.467677 6.510801 6.342108 6.994703 5.155720 7.600958 6.469056 7.591565 0.000000 6.115664 2.542398 2.047921 3.473040 2.151303 3.904827 1.102228 5.933569 4.665523 6.206966 5.303484 7.206931 3.372588 2.178046 8.438686 7.619567 8.587522 7.498458 9.685919 8.863859 9.879078 2.536108 0.000000 5.289932 3.299148 4.532299 2.138917 2.720330 3.441255 4.147219 2.193100 1.093883 3.464889 3.874271 2.790805 4.662753 4.934615 4.221310 4.694986 4.976877 2.703880 5.192888 4.051240 5.134719 2.474361 4.815495 0.000000 2.514129 4.531995 4.263250 3.492547 3.986749 2.202183 3.515811 4.971134 4.662276 4.167008 2.747403 6.408190 1.094724 2.146959 7.025241 5.105095 6.439688 7.446271 8.454163 8.781529 9.234915 5.005063 4.288032 5.601542 0.000000 4.882479 4.032504 2.961122 4.013839 3.527960 3.474988 2.247413 6.264090 5.406734 5.943597 4.654116 7.710273 2.146259 1.095107 8.650522 7.150053 8.374535 8.418704 10.038603 9.817593 10.561803 4.370136 2.513227 6.011686 2.491681 0.000000 2.460826 6.988620 7.448390 4.913493 6.402946 4.122368 7.011045 3.487396 4.654692 2.189220 2.723850 3.977361 5.097163 6.409087 3.463426 1.093288 2.159882 5.405613 4.653310 6.210186 5.900307 7.039870 8.024249 5.627771 4.948997 7.209911 0.000000 4.859838 8.249540 8.982220 6.215576 7.715721 5.920726 8.643218 3.972536 5.401051 3.448497 4.649745 3.481776 7.168261 8.371418 2.189870 2.153179 1.096122 4.652271 2.703668 4.897725 4.099287 8.088534 9.637917 6.057687 7.238338 9.297690 2.499408 0.000000 6.496350 5.153897 6.392892 4.041201 4.737702 5.145939 6.155426 2.784657 2.701068 4.214332 5.149327 2.192975 6.505576 6.916855 3.463455 4.982746 4.686487 1.093955 3.918850 2.151377 3.434447 4.357323 6.804038 2.024132 7.347203 8.003117 6.059965 5.624025 0.000000 5.063719 0.992925 4.168180 2.602136 2.034522 3.047610 2.750264 4.561572 3.522370 4.824904 4.143760 5.761232 3.147915 2.998831 6.890455 6.146666 7.027464 6.158962 8.111745 7.484844 8.375043 2.877927 2.887576 3.807353 3.963514 3.749036 6.604733 8.044103 5.631387 0.000000 6.902488 8.984244 9.947319 7.159782 8.517339 7.330075 9.690764 4.684982 5.982067 4.905422 6.308016 3.471033 8.739152 9.767835 2.179775 4.081835 2.704250 3.921552 1.096381 3.440098 2.170211 8.608859 10.610782 6.233405 9.046252 10.794252 4.787126 2.448333 5.015228 8.989619 0.000000 5.086981 4.221873 0.992577 3.120036 2.835948 3.273845 2.032502 5.026878 4.090824 5.138990 4.341405 6.256009 3.078346 2.540421 7.315051 6.405132 7.350949 6.728706 8.560798 8.048641 8.886869 3.022630 2.868606 4.474743 3.904648 3.119995 6.769224 8.333630 6.248593 4.536130 9.399371 0.000000 8.363016 7.534684 8.773125 6.450975 7.205946 7.422424 8.618956 4.702590 5.067895 5.946227 7.150541 3.455967 8.842076 9.350969 3.933273 6.214077 5.378875 2.165415 3.431449 1.095321 2.186542 6.779775 9.259525 4.493152 9.599731 10.441989 7.289241 5.974992 2.469651 7.977839 4.343978 8.570822 0.000000 8.545930 9.175296 10.315719 7.706080 8.792602 8.310901 10.134559 5.422891 6.336794 6.225360 7.621763 3.959739 9.779653 10.568203 3.455290 5.894911 4.663726 3.441277 2.170243 2.188427 1.095194 8.592197 10.923440 6.144734 10.322413 11.652913 6.818197 4.796335 4.330761 9.410713 2.507578 9.925117 2.516325 0.000000 C18H13FO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.18980319999986 AuxInfo=1/0/N:21,20,19,18,17,16,13,14,9,15,12,10,6,8,4,7,11,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3/rA:34FOOC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s4;s4;s3s5;;s4s8;s8;s1s6s10;s8;s6;s7s13;s12;s10;s15s16;s12;s15;s18;s19s20;s5;s7;s9;s13;s14;s16;s17;s18;s2;s19;s3;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6125206 0.1919538 0.1562772 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= 11628 NPrTT= 60511 LenC2= 10196 LenP2D= 33408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.67D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 231 231 231 231 231 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -942.559617064261 -942.592525871579 -0.032908807318 -942.764744732732 -0.172218861153 -942.794828015442 -0.030083282710 -942.820755967102 -0.025927951659 -942.824142835524 -0.003386868422 -942.824210842898 -0.000068007374 -942.824236632790 -0.000025789892 -942.824237613586 -0.000000980795 -942.824082294033 0.000155319553 -942.824082374281 -0.000000080247 -942.824082467301 -0.000000093020 -942.824082631894 -0.000000164593 -942.824082640811 -0.000000008917 -942.824082640991 -0.000000000180 -942.824082641083 -0.000000000092 -942.824082641052 0.000000000031 -942.824082641 17 9.382093467348e+02 -5.297939964202e+03 1.868178093694e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 402653184 MDV= 11401698 LenX= 11401698 LenY= 11345561 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728669. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 1.26D+03 2.06D+01. AX will form 102 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.74D+02 2.20D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 1.36D+00 8.96D-02. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 5.97D-04 1.76D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 86 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 1.37D-07 3.30D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 16 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 1.79D-11 3.72D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 5.20D-15 5.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 512 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 369.552 -9.170 212.926 4.934 -2.725 97.652 743.874 -6.235 487.555 12.321 -10.332 161.886 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3850.600S 2017-10-12T11:55:49.000+02:00 -24.28744 -18.76772 -18.76728 -10.00071 -9.96272 -9.96153 -9.93996 -9.93968 -9.93907 -9.93371 -9.93343 -9.93042 -9.92911 -9.92238 -9.92176 -9.92099 -9.92050 -9.91927 -9.91890 -9.91854 -9.91814 -1.11494 -0.93846 -0.92625 -0.82317 -0.79695 -0.76496 -0.73882 -0.71734 -0.70535 -0.68744 -0.66959 -0.65259 -0.60282 -0.59070 -0.56959 -0.56486 -0.54493 -0.52191 -0.49878 -0.48420 -0.48103 -0.46149 -0.45509 -0.44095 -0.43061 -0.42308 -0.41484 -0.41119 -0.40376 -0.40084 -0.38904 -0.38668 -0.37858 -0.37155 -0.36515 -0.35884 -0.34617 -0.33742 -0.32852 -0.32538 -0.30928 -0.30599 -0.30279 -0.29428 -0.28609 -0.28098 -0.25496 -0.24707 -0.24391 -0.21742 -0.20752 -0.20582 -0.09653 -0.08628 -0.05865 -0.03729 -0.00650 0.02428 0.03532 0.04852 0.05429 0.07784 0.08134 0.09804 0.10385 0.10720 0.10921 0.12131 0.12561 0.12990 0.13773 0.14093 0.14153 0.14906 0.16496 0.17961 0.18452 0.18739 0.19496 0.20173 0.20671 0.21111 0.22234 0.22864 0.23372 0.24356 0.24602 0.25126 0.25853 0.27055 0.27696 0.28296 0.28834 0.29756 0.30193 0.30670 0.31456 0.32438 0.32610 0.32827 0.33241 0.33692 0.34589 0.34783 0.35200 0.35667 0.35916 0.36551 0.37114 0.37602 0.37820 0.37981 0.38778 0.38894 0.39484 0.40403 0.40748 0.41102 0.41995 0.42654 0.44002 0.45319 0.46386 0.46757 0.47587 0.48219 0.48326 0.49150 0.50755 0.51657 0.52022 0.54411 0.55508 0.55986 0.57401 0.58279 0.59367 0.60404 0.61011 0.62796 0.63862 0.64141 0.65150 0.66363 0.66919 0.68605 0.69392 0.72392 0.75247 0.78006 0.78594 0.80155 0.82128 0.85705 0.87314 0.87869 0.89637 0.91707 0.92314 0.93082 0.93545 0.94548 0.95579 0.95993 0.97543 0.98355 0.99361 1.00152 1.00731 1.01597 1.04146 1.05872 1.06965 1.09273 1.11114 1.12707 1.13933 1.16592 1.18017 1.19110 1.20765 1.22402 1.23565 1.24389 1.27803 1.31114 1.31589 1.40781 1.41414 1.45083 1.49704 1.68769 1.73382 1.92419 22.23322 22.43130 22.47028 22.50172 22.55845 22.56172 22.57930 22.59536 22.62863 22.64584 22.67596 22.69278 22.71258 22.74812 22.75537 22.76704 22.77792 22.80954 41.49951 41.51483 52.98044 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 F O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.195676 -0.425546 -0.429511 0.375278 -0.342769 0.190198 -0.194657 0.328129 -0.684262 0.196312 -0.046616 0.173331 -0.346762 -0.252917 0.420444 -0.441209 -0.461926 -0.346675 -0.429785 -0.258868 -0.245836 0.275032 0.261920 0.240632 0.265783 0.243854 0.269490 0.240467 0.228282 0.342445 0.242742 0.343834 0.232029 0.232816 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 F O O C C C C C C C C C C C C C C C C C C -0.195676 -0.083102 -0.085677 0.375278 -0.067737 0.190198 0.067263 0.328129 -0.443630 0.196312 -0.046616 0.173331 -0.080979 -0.009064 0.420444 -0.171719 -0.221459 -0.118393 -0.187043 -0.026839 -0.013020 0.00000 9.81085222e-01 4.90151204e-01 -1.48243763e-02 3.69552313e+02 -9.16976924e+00 2.12925798e+02 4.93423432e+00 -2.72504862e+00 9.76523941e+01 -0.0003 -0.0001 0.0004 3.4208 3.7716 13.3174 43.5061 54.9123 82.8072 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.4837 54.9067 82.8046 98.8043 127.8452 144.3194 195.7068 202.4121 243.0424 251.4954 260.9470 295.0387 297.2936 314.7945 324.3544 338.7025 374.8839 422.7908 439.3994 467.6206 492.8255 506.9699 508.9245 544.7145 557.5504 573.4677 579.7527 606.5616 638.6293 646.6574 685.9612 736.0623 749.6891 764.0359 790.5473 794.9704 810.1378 850.0719 855.6469 866.3794 884.8572 888.6835 902.5314 921.5767 942.6761 952.1581 961.4122 985.5609 988.4748 996.7919 1004.6894 1038.3263 1069.2760 1123.0447 1158.3853 1165.6484 1180.1869 1182.6778 1196.1155 1216.4719 1231.6293 1234.7172 1243.0091 1274.9233 1295.1646 1318.1191 1331.8207 1349.6911 1353.5209 1375.1136 1387.4803 1402.8884 1407.9627 1434.9374 1445.8935 1463.3214 1493.8224 1520.7009 1567.6580 1604.2772 1621.7159 1628.8853 1636.3660 3070.6187 3074.5072 3125.3250 3132.5213 3136.7687 3140.8428 3149.7102 3157.6782 3166.2725 3168.7007 3172.5136 3535.9273 3540.9428 5.7170 4.8566 4.8722 7.7442 6.2934 4.7702 4.7893 4.4505 4.7105 3.8632 4.6918 2.0391 2.6905 1.3248 2.5607 4.6703 5.5770 3.1701 5.3404 4.7154 6.8672 4.3514 5.7332 4.5036 4.6243 3.8699 5.2889 4.6889 5.6793 5.7908 4.5389 2.9332 3.1142 1.3691 2.7867 3.8387 2.0400 1.8671 4.4971 4.3541 3.4378 1.6841 2.3207 3.7657 4.8398 4.1743 1.3750 1.2966 1.3396 1.3633 3.8998 2.2913 3.0888 2.1687 1.2969 1.1778 1.1188 1.3097 1.5800 1.3198 2.1044 2.0207 1.5609 1.7841 1.8995 2.9650 1.4635 1.3361 1.1983 2.8929 1.9919 4.3886 2.7027 3.3429 3.4839 3.9028 4.1115 4.1241 7.7337 6.6361 6.3817 7.2417 7.7213 1.0855 1.0868 1.0867 1.0890 1.0885 1.0862 1.0937 1.0918 1.0994 1.0990 1.0959 1.0662 1.0664 0.0064 0.0086 0.0197 0.0445 0.0606 0.0585 0.1081 0.1074 0.1639 0.1440 0.1882 0.1046 0.1401 0.0773 0.1587 0.3157 0.4618 0.3339 0.6075 0.6075 0.9827 0.6589 0.8749 0.7873 0.8470 0.7498 1.0474 1.0164 1.3647 1.4267 1.2584 0.9363 1.0313 0.4709 1.0261 1.4293 0.7889 0.7949 1.9399 1.9256 1.5859 0.7837 1.1138 1.8843 2.5340 2.2297 0.7488 0.7421 0.7712 0.7981 2.3193 1.4555 2.0808 1.6115 1.0253 0.9429 0.9181 1.0794 1.3318 1.1507 1.8808 1.8150 1.4209 1.7086 1.8773 3.0352 1.5295 1.4341 1.2934 3.2231 2.2593 5.0888 3.1567 4.0554 4.2913 4.9239 5.4057 5.6191 11.1980 10.0629 9.8887 11.3207 12.1814 6.0302 6.0529 6.2538 6.2959 6.3101 6.3130 6.3929 6.4137 6.4939 6.5014 6.4989 7.8544 7.8781 0.6721 0.7488 1.0004 1.5632 0.6427 0.7202 0.6790 3.7855 0.3653 5.1491 14.0054 37.3104 26.5584 69.7305 60.3006 11.0751 24.3471 7.9469 0.3949 2.6088 3.0871 1.7902 1.0403 0.7724 2.6210 6.6682 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