Gaussian 09 GINC-KIMIK2106 CBGUSER 000160984 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 260.20209999999986 0 1 AuxInfo=1/0/N:21,19,20,16,15,17,18,13,11,9,10,7,12,5,4,8,3,6,14,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:33OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s7;s5;s6s9;s4;s8;s5;s1s2s8;s11;s13s15;s12;s12;s17;s18;s19s20;s7;s9;s10;s11;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23388.inp" -scrdir="/scratch/" chk=000160984.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000160984 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 12 12 13 13 15 15 16 17 17 18 18 19 19 20 20 21 6 14 14 4 6 7 5 11 9 13 10 8 22 12 14 10 23 24 15 25 17 18 16 26 16 27 28 19 29 20 30 21 31 21 32 33 1.4093 1.3883 1.2265 1.4253 1.3954 1.4647 1.423 1.417 1.4029 1.4049 1.3895 1.3422 1.0844 1.4751 1.4833 1.3887 1.0884 1.0858 1.3973 1.0868 1.3944 1.3943 1.3919 1.0886 1.3869 1.0861 1.0858 1.3949 1.0873 1.395 1.0873 1.3947 1.0861 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 6 3 3 5 4 4 9 1 1 3 3 3 8 7 7 12 5 5 10 6 6 9 4 4 15 8 8 17 5 5 16 1 1 2 11 11 16 13 13 15 12 12 19 12 12 20 17 17 21 18 18 21 19 19 20 1 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 14 6 7 7 5 11 11 9 13 13 3 10 10 8 22 22 12 14 14 10 23 23 9 24 24 15 25 25 17 18 18 16 26 26 2 8 8 16 27 27 15 28 28 19 29 29 20 30 30 21 31 31 21 32 32 20 33 33 122.5462 119.0604 124.2827 116.6565 118.5153 124.4723 117.0124 120.2215 120.2794 119.499 121.3385 116.3483 122.3131 122.3443 118.3096 119.3459 119.0786 120.6399 120.276 120.8411 120.6042 118.5546 119.0484 120.8992 120.0523 121.9324 121.2669 116.8008 119.9656 119.9703 120.0641 121.0643 120.5169 118.4189 121.2159 116.465 122.3183 120.0322 119.9029 120.0649 119.6793 120.1156 120.205 119.9715 120.8853 119.1432 119.9644 120.8982 119.1374 119.9945 120.0073 119.9982 119.9987 120.0032 119.9981 120.0068 119.9955 119.9977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 6 6 6 6 7 7 4 4 7 7 4 4 6 6 3 3 11 11 3 3 5 5 4 4 13 13 4 4 9 9 1 1 3 3 3 3 22 22 7 7 14 14 7 7 12 12 5 5 23 23 4 4 25 25 8 8 18 18 8 8 17 17 5 5 26 26 11 11 27 27 12 12 29 29 12 12 30 30 17 17 31 31 18 18 32 32 1 1 1 1 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 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 14 14 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 11 11 11 11 9 9 9 9 13 13 13 13 10 10 10 10 8 8 8 8 12 12 12 12 14 14 14 14 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 3 10 2 8 5 11 5 11 1 10 1 10 8 22 8 22 9 13 9 13 15 25 15 25 10 23 10 23 16 26 16 26 9 24 9 24 12 14 12 14 17 18 17 18 1 2 1 2 6 24 6 24 16 27 16 27 19 29 19 29 20 30 20 30 15 28 15 28 13 28 13 28 21 31 21 31 21 32 21 32 20 33 20 33 19 33 19 33 -0.5161 179.3691 -178.6517 1.0282 0.0676 -179.917 -179.7046 0.3108 179.8163 -0.062 -0.3943 179.7274 -179.46 0.7281 0.7628 -179.0491 -0.0236 179.9736 179.9622 -0.0407 -179.9712 0.0526 0.044 -179.9322 -0.0292 -179.993 179.9736 0.0098 0.0088 -179.9924 -179.994 0.0048 -179.8746 0.1053 0.0094 179.9893 -179.3836 -0.2372 0.4264 179.5728 90.0049 -90.0264 -89.1447 90.824 -0.6509 179.0251 178.4853 -1.8387 0.0369 -179.9432 -179.9986 0.0213 -0.0145 179.9978 179.9627 -0.025 179.9713 0.0269 0.0026 -179.9418 -179.9692 -0.0303 -0.0005 179.9384 0.0222 -179.9967 -179.9767 0.0044 -0.0194 179.9995 179.9682 -0.0128 -0.0067 -179.9853 179.9388 -0.0398 0.0025 179.9852 -179.9376 0.0451 0.0086 -179.9949 179.9872 -0.0163 -0.0065 179.997 -179.9892 0.0143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 192 198 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= 11325 NPrTT= 59130 LenC2= 9838 LenP2D= 32211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.01D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00682 0.01008 0.01620 0.01701 0.01815 0.01834 0.01883 0.01931 0.01963 0.01993 0.02014 0.02022 0.02056 0.02108 0.02142 0.02148 0.02153 0.02156 0.02158 0.02160 0.02168 0.02173 0.02175 0.02186 0.02196 0.02230 0.02231 0.02310 0.02407 0.04736 0.11816 0.14792 0.15327 0.15659 0.15998 0.15999 0.16000 0.16000 0.16006 0.16014 0.16031 0.16054 0.16369 0.21352 0.21959 0.22003 0.22301 0.22659 0.22882 0.23560 0.23808 0.24556 0.24697 0.24819 0.24965 0.25633 0.28593 0.33069 0.34479 0.34956 0.34995 0.35080 0.35167 0.35208 0.35264 0.35267 0.35280 0.35298 0.35325 0.35426 0.35516 0.36492 0.37862 0.38987 0.40726 0.41198 0.41638 0.42393 0.42613 0.43077 0.44644 0.45059 0.45608 0.45713 0.45940 0.46149 0.46302 0.46709 0.47223 0.48088 0.50413 0.56561 0.84558 RFO step: Lambda=-2.32856766D-08. 1 2 0.00098373 0.00000052 0.00000028 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.63016 2.75313 2.35465 2.74950 2.67329 2.72067 2.73562 2.70403 2.72019 2.70515 2.69023 2.63128 2.06723 2.81371 2.78910 2.62804 2.07089 2.06581 2.64525 2.06825 2.69059 2.69354 2.64048 2.07181 2.69699 2.06993 2.06917 2.66656 2.06429 2.66348 2.07177 2.67132 2.07030 2.67333 2.07053 2.07037 2.14935 2.06748 2.17270 2.04300 2.07331 2.14686 2.06302 2.08923 2.08721 2.10675 2.11282 2.02616 2.14418 2.16083 2.07070 2.05147 2.11590 2.08278 2.08450 2.11819 2.07139 2.09360 2.07396 2.07168 2.13755 2.11306 2.09709 2.07303 2.12970 2.09035 2.06292 2.11015 2.07168 2.10136 2.01870 2.01693 2.24753 2.10468 2.09045 2.08805 2.08825 2.10228 2.09266 2.10435 2.08654 2.09227 2.11332 2.09017 2.07891 2.10557 2.08353 2.09408 2.09684 2.08977 2.09645 2.08313 2.10055 2.09942 -0.00198 -3.13713 3.12532 -0.02204 -0.00703 3.13525 3.13891 -0.00200 -3.12874 0.00597 0.00883 -3.13965 -3.13535 0.02763 0.01053 -3.10968 0.00329 -3.13945 -3.13895 0.00149 3.14010 -0.00367 -0.00081 3.13860 0.00190 3.14141 -3.13853 0.00098 -0.00104 3.14129 3.13939 -0.00146 3.13419 -0.00686 -0.00083 3.14130 3.10942 -0.03556 -0.05335 3.08486 2.57758 -0.54176 -0.56062 2.60322 0.03950 -3.10876 -3.10542 0.02951 -0.00319 3.13783 3.14051 -0.00165 -0.00036 3.14058 -3.13980 0.00114 -3.09763 0.05136 0.02205 -3.11215 3.10035 -0.08417 -0.01984 3.07883 -0.00014 -3.14109 3.14070 -0.00025 0.00085 -3.14138 -3.14009 0.00086 -0.00907 3.13623 3.12510 -0.01278 0.00447 3.12904 -3.09447 0.03010 -0.00676 -3.13503 3.13111 0.00284 0.00904 3.13731 -3.11547 0.01280 -0.00001 -0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00008 0.00001 0.00000 -0.00001 0.00007 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00007 -0.00005 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00006 0.00000 0.00001 0.00000 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0.00036 0.00000 -0.00007 0.00008 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00012 -0.00021 -0.00002 -0.00011 0.00018 0.00023 0.00008 0.00013 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00006 0.00001 0.00003 0.00010 -0.00006 -0.00008 -0.00011 -0.00013 0.00008 0.00003 0.00001 -0.00004 -0.00002 0.00003 0.00000 0.00005 0.00001 -0.00015 0.00003 -0.00001 0.00000 -0.00001 0.00004 0.00000 -0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00006 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00003 0.00001 0.00003 -0.00004 -0.00002 0.00006 -0.00003 0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00003 0.00002 -0.00005 0.00001 0.00000 -0.00001 0.00008 -0.00010 0.00002 0.00000 -0.00001 0.00000 0.00004 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00001 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-0.00033 -0.00042 -0.00016 -0.00025 -0.00065 -0.00081 -0.00056 -0.00072 0.00129 0.00103 0.00120 0.00095 0.00005 0.00003 0.00005 0.00004 -0.00003 -0.00004 0.00009 0.00008 -0.00015 -0.00022 0.00000 -0.00006 0.00009 0.00018 -0.00006 0.00003 -0.00003 0.00002 -0.00005 0.00000 0.00005 0.00000 0.00006 0.00001 0.00003 -0.00008 0.00010 -0.00001 0.00009 -0.00010 0.00000 -0.00018 -0.00001 0.00007 0.00010 0.00018 -0.00005 -0.00013 0.00013 0.00005 2.63008 2.75300 2.35468 2.74948 2.67335 2.72066 2.73565 2.70402 2.72017 2.70515 2.69022 2.63132 2.06724 2.81370 2.78907 2.62805 2.07089 2.06580 2.64526 2.06825 2.69055 2.69357 2.64050 2.07180 2.69698 2.06993 2.06917 2.66659 2.06428 2.66345 2.07176 2.67129 2.07030 2.67335 2.07053 2.07037 2.14942 2.06752 2.17270 2.04296 2.07330 2.14688 2.06301 2.08921 2.08722 2.10675 2.11281 2.02623 2.14412 2.16079 2.07080 2.05140 2.11594 2.08280 2.08444 2.11822 2.07137 2.09360 2.07397 2.07173 2.13748 2.11306 2.09712 2.07301 2.12975 2.09029 2.06295 2.11014 2.07170 2.10135 2.01877 2.01689 2.24751 2.10469 2.09042 2.08807 2.08825 2.10226 2.09268 2.10438 2.08657 2.09222 2.11328 2.09007 2.07905 2.10552 2.08345 2.09421 2.09685 2.08981 2.09640 2.08317 2.10064 2.09930 -0.00122 -3.13660 3.12405 -0.02352 -0.00718 3.13502 3.13857 -0.00242 -3.12870 0.00625 0.00905 -3.13919 -3.13554 0.02728 0.01015 -3.11021 0.00327 -3.13949 -3.13890 0.00153 3.14017 -0.00373 -0.00082 3.13847 0.00198 3.14148 -3.13844 0.00107 -0.00106 3.14129 3.13936 -0.00148 3.13419 -0.00685 -0.00106 3.14109 3.10909 -0.03598 -0.05351 3.08461 2.57694 -0.54257 -0.56118 2.60250 0.04078 -3.10772 -3.10422 0.03046 -0.00315 3.13787 3.14056 -0.00161 -0.00039 3.14055 -3.13971 0.00123 -3.09778 0.05114 0.02206 -3.11221 3.10044 -0.08399 -0.01990 3.07885 -0.00017 -3.14107 3.14066 -0.00025 0.00090 -3.14138 -3.14003 0.00087 -0.00904 3.13615 3.12520 -0.01280 0.00455 3.12895 -3.09447 0.02992 -0.00677 -3.13495 3.13121 0.00302 0.00899 3.13718 -3.11534 0.01286 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.003899 0.000984 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.303036e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 12 12 13 13 15 15 16 17 17 18 18 19 19 20 20 21 6 14 14 4 6 7 5 11 9 13 10 8 22 12 14 10 23 24 15 25 17 18 16 26 16 27 28 19 29 20 30 21 31 21 32 33 1.3918 1.4569 1.246 1.455 1.4146 1.4397 1.4476 1.4309 1.4395 1.4315 1.4236 1.3924 1.0939 1.4889 1.4759 1.3907 1.0959 1.0932 1.3998 1.0945 1.4238 1.4254 1.3973 1.0964 1.4272 1.0954 1.095 1.4111 1.0924 1.4095 1.0963 1.4136 1.0956 1.4147 1.0957 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 6 3 3 5 4 4 9 1 1 3 3 3 8 7 7 12 5 5 10 6 6 9 4 4 15 8 8 17 5 5 16 1 1 2 11 11 16 13 13 15 12 12 19 12 12 20 17 17 21 18 18 21 19 19 20 1 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 14 6 7 7 5 11 11 9 13 13 3 10 10 8 22 22 12 14 14 10 23 23 9 24 24 15 25 25 17 18 18 16 26 26 2 8 8 16 27 27 15 28 28 19 29 29 20 30 30 21 31 31 21 32 32 20 33 33 123.1487 118.4578 124.4867 117.055 118.7917 123.0061 118.2022 119.704 119.5883 120.7077 121.0557 116.0905 122.8527 123.8066 118.6421 117.5406 121.2324 119.3344 119.4329 121.3634 118.6819 119.9546 118.8291 118.6983 122.4726 121.0697 120.1546 118.7757 122.023 119.7683 118.1969 120.9026 118.6985 120.3989 115.6631 115.5618 128.7741 120.5893 119.7742 119.6366 119.6479 120.4516 119.9005 120.5707 119.5498 119.8782 121.0845 119.7579 119.1127 120.6401 119.3777 119.9818 120.1402 119.7349 120.1178 119.3548 120.3529 120.2878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 6 6 6 6 7 7 4 4 7 7 4 4 6 6 3 3 11 11 3 3 5 5 4 4 13 13 4 4 9 9 1 1 3 3 3 3 22 22 7 7 14 14 7 7 12 12 5 5 23 23 4 4 25 25 8 8 18 18 8 8 17 17 5 5 26 26 11 11 27 27 12 12 29 29 12 12 30 30 17 17 31 31 18 18 32 1 1 1 1 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 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 14 14 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 11 11 11 11 9 9 9 9 13 13 13 13 10 10 10 10 8 8 8 8 12 12 12 12 14 14 14 14 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 3 10 2 8 5 11 5 11 1 10 1 10 8 22 8 22 9 13 9 13 15 25 15 25 10 23 10 23 16 26 16 26 9 24 9 24 12 14 12 14 17 18 17 18 1 2 1 2 6 24 6 24 16 27 16 27 19 29 19 29 20 30 20 30 15 28 15 28 13 28 13 28 21 31 21 31 21 32 21 32 20 33 20 33 19 33 19 -0.1133 -179.7443 179.0675 -1.2627 -0.4027 179.6366 179.8461 -0.1146 -179.2637 0.3419 0.5061 -179.8884 -179.6425 1.5831 0.6031 -178.1713 0.1887 -179.8771 -179.8487 0.0855 179.9147 -0.2104 -0.0462 179.8288 0.1089 179.9895 -179.8245 0.0561 -0.0595 179.9829 179.874 -0.0836 179.576 -0.3929 -0.0477 179.9834 178.1566 -2.0373 -3.0565 176.7496 147.6847 -31.0405 -32.1212 149.1536 2.2631 -178.1186 -177.9273 1.691 -0.183 179.7847 179.9379 -0.0944 -0.0208 179.9421 -179.8975 0.0655 -177.481 2.9427 1.2635 -178.3128 177.6371 -4.8225 -1.1367 176.4038 -0.0081 -179.9713 179.9489 -0.0143 0.0489 -179.9877 -179.9141 0.0493 -0.5197 179.6926 179.0552 -0.7325 0.2559 179.2809 -177.3001 1.7248 -0.3873 -179.6237 179.3991 0.1627 0.5178 179.7548 -178.5034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.20209999999986 AuxInfo=1/0/N:21,19,20,16,15,17,18,13,11,9,10,7,12,5,4,8,3,6,14,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:33OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s7;s5;s6s9;s4;s8;s5;s1s2s8;s11;s13s15;s12;s12;s17;s18;s19s20;s7;s9;s10;s11;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279594 0.000000 2.445166 4.108285 0.000000 3.735897 5.532130 1.425341 0.000000 4.190762 6.293381 2.448113 1.423041 0.000000 1.409336 3.569788 1.395365 2.431205 2.782635 0.000000 2.787494 3.573642 1.464735 2.555192 3.826000 2.434418 0.000000 2.441975 2.376928 2.459753 3.775937 4.906745 2.811137 1.342160 0.000000 3.656199 5.918076 2.809911 2.450068 1.402881 2.394417 4.271049 5.061412 0.000000 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6.730162 5.191913 2.990378 2.521117 7.232827 6.592859 5.314567 1.425361 7.794268 3.801530 6.601124 7.747335 2.444725 0.000000 5.879689 4.234810 6.262266 7.467418 8.740676 6.628060 4.922399 3.837317 8.953672 8.022881 7.663592 2.462117 9.950332 4.441195 9.003482 10.072179 1.411083 2.815399 0.000000 6.250039 5.294079 5.794756 6.700883 8.100111 6.577441 4.370584 3.822368 8.636204 7.986532 6.529392 2.468336 9.116797 4.988681 7.748142 8.972299 2.826322 1.409452 2.441351 0.000000 6.647764 5.262299 6.603846 7.653326 9.017414 7.202569 5.179837 4.343859 9.416771 8.624859 7.614787 2.855701 10.119625 5.254801 8.882490 10.067942 2.454103 2.447483 1.413604 1.414664 0.000000 3.882491 4.568707 2.186169 2.798307 4.229581 3.424316 1.093933 2.131686 4.966103 4.666614 2.730776 2.688067 5.211090 3.458265 4.081417 5.161045 4.000813 2.673101 4.942536 3.950681 4.931698 0.000000 4.544694 6.832959 3.957607 3.481413 2.187958 3.422343 5.393217 6.209509 1.095865 2.157981 4.655772 7.679577 2.709852 5.887467 4.899630 4.102871 8.654032 8.322817 10.011884 9.727715 10.502255 6.049543 0.000000 2.577165 4.703359 3.462275 3.973872 3.473321 2.171711 4.606082 4.863975 2.182096 1.093179 5.403996 6.326098 4.674292 4.034013 6.212943 5.913300 7.036030 7.275119 8.441381 8.641608 9.165473 5.581702 2.524947 0.000000 5.158415 6.399008 2.786753 2.195171 3.469753 4.186560 2.740500 4.074056 4.684877 4.979624 1.094472 4.741954 3.924881 5.193305 2.152281 3.438736 6.042961 4.490606 6.911738 5.610069 6.735339 2.061478 5.627043 6.052279 0.000000 6.233991 8.458395 4.677431 3.474824 2.181395 4.877240 5.998998 7.175668 2.707149 4.094069 3.927042 8.502294 1.096352 7.329439 3.441461 2.169040 9.663564 8.808021 10.899710 10.150632 11.127826 6.249096 2.458577 4.817230 5.021231 0.000000 7.131546 8.696712 4.697070 3.454113 3.933837 5.909606 5.103965 6.481497 5.373295 6.211959 2.163808 7.212184 3.430615 7.459232 1.095358 2.186949 8.505220 6.876400 9.341004 7.890950 9.075340 4.530965 5.976829 7.291202 2.470612 4.343445 0.000000 7.569952 9.557047 5.413880 3.959425 3.455525 6.188784 6.364001 7.728998 4.661354 5.899684 3.442634 8.787232 2.168439 8.327994 2.189474 1.094956 10.056514 8.731720 11.097042 9.915229 11.041700 6.172475 4.802935 6.836002 4.333070 2.506990 2.514670 0.000000 4.126772 2.336891 5.110619 6.474456 7.541948 5.094897 4.065384 2.770278 7.475806 6.388051 7.036848 2.180503 8.869944 2.751310 8.422312 9.258671 1.092374 3.437473 2.172599 3.918562 3.440848 4.531800 8.467156 6.643315 6.549974 9.702931 8.985365 10.332414 0.000000 5.001422 4.834534 4.015477 4.760227 6.145205 4.978715 2.724660 2.731702 6.783116 6.308909 4.578049 2.187424 7.106593 4.090468 5.799235 6.969695 3.441789 1.096335 3.910866 2.166126 3.434314 2.208311 7.860036 7.087764 3.738561 8.136654 6.033534 7.919644 4.349665 0.000000 6.533294 4.671850 7.153883 8.399672 9.629812 7.399675 5.868225 4.715130 9.757784 8.757907 8.652415 3.449348 10.868887 5.099309 9.996310 11.037574 2.169825 3.910928 1.095555 3.436224 2.178611 5.952254 10.792713 9.086981 7.924580 11.792675 10.348969 12.068884 2.492739 5.006281 0.000000 7.116588 6.304511 6.414634 7.158367 8.575807 7.317585 5.031416 4.692492 9.233931 8.697163 6.800881 3.456519 9.480083 5.929760 7.908947 9.197475 3.921828 2.172319 3.436985 1.095677 2.181126 4.444364 10.319135 9.413843 5.816640 10.536769 7.918180 10.075643 5.013971 2.486466 4.345930 0.000000 7.731109 6.258320 7.678887 8.690207 10.071302 8.297903 6.248250 5.439394 10.502376 9.720328 8.573568 3.951290 11.141267 6.325714 9.799999 11.028640 3.446740 3.441248 2.182618 2.182878 1.095591 5.934706 11.589767 10.257002 7.647977 12.163473 9.917870 11.976203 4.344952 4.338241 2.514714 2.517037 0.000000 0.6450213 0.1779149 0.1412789 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= 228 229 230 230 230 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 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 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 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 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= 11325 NPrTT= 59130 LenC2= 9806 LenP2D= 31974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.12D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 229 229 229 229 230 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -880.189072445332 -880.057312441689 0.131760003643 -880.369743325267 -0.312430883578 -880.435362457740 -0.065619132473 -880.506032074434 -0.070669616693 -880.516998574727 -0.010966500293 -880.518333652660 -0.001335077933 -880.518524537299 -0.000190884640 -880.518550950482 -0.000026413183 -880.518572455181 -0.000021504699 -880.518571713730 0.000000741451 -880.518573171643 -0.000001457913 -880.518573311142 -0.000000139499 -880.518573360148 -0.000000049006 -880.518573364006 -0.000000003858 -880.518573364324 -0.000000000317 -880.518573364358 -0.000000000034 -880.518573364361 -0.000000000003 -880.518573364 18 8.772953526152e+02 -4.981302596137e+03 1.757650690373e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676240. IVT= 186160 IEndB= 186160 NGot= 2818572288 MDV= 2440384869 LenX= 2440384869 LenY= 2440329672 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.43498459e+00 -1.65375811e+00 2.66040753e-02 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.023121197 0.011393541 0.000281801 -0.020758436 0.029720107 -0.000061273 -0.025164268 -0.008605302 0.000016534 -0.000154960 -0.009154946 0.000000794 0.008491959 -0.001224402 0.000042561 -0.019660476 0.001574555 -0.000268774 0.043508552 -0.011375459 0.000044105 -0.008957302 0.015018436 0.001344971 -0.004496234 0.024223707 0.000138895 0.020995048 0.014388176 0.000265624 -0.005071019 -0.012818828 -0.000072771 0.006838012 0.012513065 -0.000738375 0.017178223 -0.012538104 -0.000012520 -0.010934260 -0.037898310 -0.001048399 -0.024167684 -0.009160024 -0.000171086 0.024273079 0.011760776 0.000174347 -0.000619150 0.000088303 0.013035458 -0.000785671 -0.000451399 -0.013010012 -0.004615630 -0.002861878 0.009327172 -0.004652343 -0.003172183 -0.009207159 -0.011973082 -0.005775617 0.000020601 -0.001287227 -0.006705308 -0.000156732 0.005166174 0.000090428 0.000020376 -0.003332628 0.005137020 0.000012785 -0.006590086 -0.000485436 -0.000047131 0.002700536 0.005479589 0.000047459 -0.001217631 -0.006039823 -0.000046156 0.005809209 -0.002808845 0.000007677 0.004052982 0.002680381 0.003715146 0.004036089 0.002595839 -0.003746084 -0.002760628 -0.001306080 0.005736333 -0.002799766 -0.001476441 -0.005695611 -0.006172578 -0.002805539 0.000049446 0.043508552 0.010937265 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -880.539648104920 -880.539672874736 -0.000024769815 -880.539672668936 0.000000205800 -880.539672985078 -0.000000316142 -880.539673011297 -0.000000026219 -880.539673023221 -0.000000011924 -880.539673023872 -0.000000000651 -880.539673023838 0.000000000033 -880.539673023885 -0.000000000047 -880.539673024 9 8.761237296499e+02 -4.945412839583e+03 1.740376632427e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676240. IVT= 186160 IEndB= 186160 NGot= 2818572288 MDV= 2440384869 LenX= 2440384869 LenY= 2440329672 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= 27495 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 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 -18.827375 -18.759745 -10.035534 -9.991940 -9.946534 -9.942826 -9.942023 -9.941963 -9.935645 -9.931919 -9.928977 -9.927588 -9.924732 -9.923920 -9.923530 -9.922199 -9.914372 -9.912860 -9.912273 -9.909566 -9.907164 -1.019761 -0.951068 -0.818255 -0.792316 -0.769643 -0.759720 -0.723286 -0.695222 -0.685179 -0.679970 -0.665296 -0.609576 -0.606154 -0.579981 -0.562599 -0.549148 -0.542303 -0.518891 -0.493611 -0.480690 -0.470567 -0.445339 -0.430844 -0.427253 -0.421216 -0.413375 -0.404192 -0.399806 -0.394332 -0.389587 -0.379132 -0.376631 -0.370043 -0.368108 -0.356856 -0.339689 -0.333136 -0.328423 -0.317982 -0.314747 -0.308080 -0.303597 -0.300903 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1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.13239 0.85925 0.95231 0.90269 0.99132 1.21393 1.21762 0.14102 0.38132 0.45324 1.13253 0.85912 0.97772 0.86141 1.15553 1.18796 1.03128 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1.17441 0.81409 0.75441 0.54104 0.91214 0.93772 0.75219 -0.02677 0.15894 0.23903 1.17440 0.81414 0.75399 0.53883 0.92933 0.91936 0.75936 0.09842 0.01898 0.23733 1.17440 0.81398 0.75459 0.57222 0.89550 0.88221 0.82922 0.04565 0.18402 0.21760 1.17438 0.81400 0.75141 0.55888 0.92006 0.84960 0.84201 0.14566 0.15435 0.18787 1.17441 0.81412 0.75519 0.52897 0.91875 0.85455 0.83165 0.11174 0.07968 0.16681 1.17441 0.81413 0.75404 0.52908 0.90056 0.86711 0.83865 -0.01003 0.19275 0.18142 1.17443 0.81415 0.75658 0.53436 0.92127 0.85634 0.82121 0.13161 0.11344 0.11461 0.51695 0.23791 0.51448 0.23780 0.50964 0.22128 0.51867 0.25480 0.51564 0.23894 0.51561 0.25176 0.51540 0.25042 0.51161 0.21310 0.51756 0.24897 0.51560 0.25450 0.51605 0.25676 0.51567 0.25289 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 O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.245072 -0.201200 0.226196 0.252477 0.419992 0.137207 -0.367635 0.132982 -0.444914 -0.378563 -0.389149 0.333549 -0.433748 0.044817 -0.257204 -0.244149 -0.369370 -0.398217 -0.235880 -0.242116 -0.237985 0.245139 0.247722 0.269081 0.226525 0.245423 0.232632 0.234180 0.275285 0.233474 0.229897 0.227188 0.231436 0.00000 1.26617808e+00 -1.63507702e+00 -3.34250128e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2183 -4.1560 -0.8496 5.3246 -99.1754 -120.6243 -123.8493 11.3800 -0.7081 3.5207 15.3743 -6.0747 -9.2997 11.3800 -0.7081 3.5207 34.7374 -38.4753 -17.4351 48.3014 -29.2457 1.8020 -16.3804 6.4691 -28.0048 -0.5252 -6566.6412 -1957.1458 -330.4091 138.2709 16.0131 54.1184 -192.3848 155.9556 -218.0304 -1479.5771 -1398.1254 -391.3747 16.4518 88.6507 -0.2535 0 -880.539673 5.547E-9 1.265E-5 11.4304273,-4.516359,-6.9140683,8.4607681,-0.5264426,2.6175302 C01 [X(C19H12O2)] 1.2661781 -1.635077 -0.3342501 @ -0.000025058 -0.000025033 -0.000042329 -0.000010918 0.000003786 0.000013204 0.000009502 -0.000007452 -0.000007569 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0.000005511 0.000007081 0.000003410 0.000004211 -0.000006539 0.000005273 -0.000003913 -0.000000775 -0.000000051 -0.000011317 260.20209999999986 AuxInfo=1/0/N:21,19,20,16,15,17,18,13,11,9,10,7,12,5,4,8,3,6,14,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:33OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s7;s5;s6s9;s4;s8;s5;s1s2s8;s11;s13s15;s12;s12;s17;s18;s19s20;s7;s9;s10;s11;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000160984 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C19H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20209999999986 0 1 AuxInfo=1/0/N:21,19,20,16,15,17,18,13,11,9,10,7,12,5,4,8,3,6,14,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:33OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s7;s5;s6s9;s4;s8;s5;s1s2s8;s11;s13s15;s12;s12;s17;s18;s19s20;s7;s9;s10;s11;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27871.inp" -scrdir="/scratch/" chk=000160984-Freq.chk nprocshared=12 mem=21GB #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 000160984 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000133 0.000034 0.025114 0.009011 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.422069e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1448.3727956573 234 552 234 71 71 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 0 260.20209999999986 AuxInfo=1/0/N:21,19,20,16,15,17,18,13,11,9,10,7,12,5,4,8,3,6,14,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:33OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s7;s5;s6s9;s4;s8;s5;s1s2s8;s11;s13s15;s12;s12;s17;s18;s19s20;s7;s9;s10;s11;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.290741 0.000000 2.443320 4.156427 0.000000 3.754204 5.607615 1.454974 0.000000 4.216831 6.362159 2.498289 1.447629 0.000000 1.391820 3.583411 1.414645 2.465715 2.826410 0.000000 2.788962 3.661762 1.439716 2.561619 3.851513 2.434493 0.000000 2.481235 2.456495 2.498471 3.844863 4.995472 2.859765 1.392411 0.000000 3.662880 5.945913 2.861775 2.496560 1.439462 2.422813 4.297548 5.143385 0.000000 2.388856 4.675323 2.492566 2.881448 2.467769 1.423609 3.770495 4.281337 1.390697 0.000000 4.976348 6.560426 2.536265 1.430911 2.470017 3.798827 3.049652 4.442027 3.788960 4.311137 0.000000 3.854822 3.005774 3.858852 5.071600 6.339992 4.348421 2.511128 1.488950 6.603978 5.769860 5.372575 0.000000 5.648047 7.783416 3.808188 2.488229 1.431505 4.257902 5.047364 6.291386 2.495151 3.771594 2.830728 7.558106 0.000000 1.456895 1.246030 2.918256 4.372296 5.195347 2.505452 2.476042 1.475928 4.924297 3.763428 5.317502 2.560300 6.602563 0.000000 6.206012 7.917942 3.811893 2.464623 2.838487 4.929247 4.448755 5.840951 4.277946 5.140231 1.399804 6.750608 2.441758 6.672295 0.000000 6.495356 8.463345 4.318925 2.864537 2.460925 5.121278 5.291710 6.647679 3.775627 4.928336 2.455520 7.738655 1.397282 7.233345 1.427188 0.000000 4.478492 2.945660 5.003883 6.289742 7.490868 5.257205 3.755088 2.548027 7.610201 6.637517 6.662647 1.423800 8.756855 3.049162 8.041167 9.001084 0.000000 4.954195 4.332539 4.401747 5.353972 6.730162 5.191914 2.990378 2.521117 7.232827 6.592859 5.314567 1.425361 7.794268 3.801530 6.601125 7.747336 2.444725 0.000000 5.879689 4.234810 6.262267 7.467418 8.740676 6.628060 4.922399 3.837317 8.953671 8.022881 7.663593 2.462117 9.950332 4.441195 9.003482 10.072180 1.411083 2.815398 0.000000 6.250039 5.294079 5.794756 6.700883 8.100111 6.577441 4.370584 3.822369 8.636203 7.986532 6.529392 2.468336 9.116797 4.988681 7.748142 8.972299 2.826322 1.409451 2.441351 0.000000 6.647763 5.262299 6.603846 7.653326 9.017414 7.202569 5.179837 4.343859 9.416770 8.624858 7.614787 2.855701 10.119625 5.254800 8.882490 10.067942 2.454102 2.447482 1.413603 1.414664 0.000000 3.882491 4.568707 2.186169 2.798307 4.229581 3.424317 1.093933 2.131686 4.966103 4.666614 2.730777 2.688067 5.211090 3.458265 4.081417 5.161046 4.000813 2.673101 4.942536 3.950681 4.931698 0.000000 4.544695 6.832959 3.957607 3.481412 2.187958 3.422343 5.393218 6.209509 1.095866 2.157982 4.655772 7.679577 2.709852 5.887467 4.899631 4.102871 8.654032 8.322817 10.011885 9.727715 10.502255 6.049543 0.000000 2.577165 4.703358 3.462274 3.973871 3.473321 2.171710 4.606081 4.863975 2.182096 1.093179 5.403995 6.326098 4.674292 4.034012 6.212943 5.913300 7.036030 7.275119 8.441380 8.641607 9.165473 5.581701 2.524948 0.000000 5.158414 6.399008 2.786754 2.195172 3.469753 4.186561 2.740501 4.074057 4.684877 4.979624 1.094472 4.741955 3.924881 5.193305 2.152281 3.438736 6.042962 4.490606 6.911738 5.610069 6.735339 2.061478 5.627042 6.052279 0.000000 6.233991 8.458395 4.677430 3.474823 2.181394 4.877240 5.998998 7.175668 2.707149 4.094069 3.927042 8.502294 1.096352 7.329439 3.441461 2.169040 9.663565 8.808021 10.899710 10.150632 11.127826 6.249096 2.458577 4.817230 5.021231 0.000000 7.131545 8.696712 4.697070 3.454113 3.933836 5.909606 5.103965 6.481497 5.373295 6.211959 2.163808 7.212184 3.430614 7.459232 1.095357 2.186949 8.505220 6.876400 9.341004 7.890950 9.075340 4.530964 5.976828 7.291201 2.470612 4.343445 0.000000 7.569952 9.557048 5.413880 3.959426 3.455525 6.188785 6.364002 7.728999 4.661354 5.899684 3.442635 8.787232 2.168439 8.327994 2.189474 1.094956 10.056515 8.731720 11.097042 9.915229 11.041701 6.172475 4.802935 6.836002 4.333070 2.506990 2.514670 0.000000 4.126772 2.336891 5.110619 6.474456 7.541948 5.094897 4.065384 2.770278 7.475805 6.388051 7.036848 2.180503 8.869944 2.751310 8.422312 9.258671 1.092374 3.437473 2.172599 3.918562 3.440847 4.531799 8.467156 6.643314 6.549974 9.702930 8.985365 10.332414 0.000000 5.001422 4.834534 4.015477 4.760227 6.145205 4.978715 2.724660 2.731703 6.783115 6.308909 4.578048 2.187425 7.106593 4.090468 5.799235 6.969695 3.441790 1.096335 3.910866 2.166126 3.434314 2.208311 7.860036 7.087764 3.738561 8.136653 6.033533 7.919644 4.349666 0.000000 6.533294 4.671850 7.153883 8.399672 9.629812 7.399675 5.868225 4.715130 9.757783 8.757907 8.652415 3.449347 10.868887 5.099309 9.996310 11.037575 2.169825 3.910928 1.095555 3.436224 2.178611 5.952254 10.792714 9.086981 7.924581 11.792675 10.348969 12.068884 2.492739 5.006282 0.000000 7.116588 6.304512 6.414635 7.158368 8.575808 7.317586 5.031417 4.692493 9.233931 8.697164 6.800882 3.456519 9.480084 5.929760 7.908948 9.197476 3.921828 2.172320 3.436986 1.095678 2.181127 4.444364 10.319136 9.413843 5.816641 10.536770 7.918180 10.075644 5.013972 2.486467 4.345930 0.000000 7.731109 6.258320 7.678888 8.690207 10.071303 8.297903 6.248250 5.439394 10.502375 9.720328 8.573569 3.951290 11.141267 6.325714 9.800000 11.028641 3.446740 3.441248 2.182618 2.182879 1.095592 5.934706 11.589767 10.257001 7.647978 12.163473 9.917870 11.976204 4.344952 4.338242 2.514714 2.517037 0.000000 C19H12O2 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 0 260.20209999999986 AuxInfo=1/0/N:21,19,20,16,15,17,18,13,11,9,10,7,12,5,4,8,3,6,14,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:33OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s7;s5;s6s9;s4;s8;s5;s1s2s8;s11;s13s15;s12;s12;s17;s18;s19s20;s7;s9;s10;s11;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6450213 0.1779149 0.1412789 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 59130 LenC2= 9806 LenP2D= 31974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.12D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 229 229 229 229 230 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -880.234908898903 -880.299352621704 -0.064443722801 -880.309656318286 -0.010303696582 -880.065279530485 0.244376787802 -880.524188087783 -0.458908557299 -880.531140819899 -0.006952732115 -880.538976450536 -0.007835630638 -880.539632053964 -0.000655603428 -880.539694692121 -0.000062638157 -880.539714674486 -0.000019982366 -880.539637556873 0.000077117614 -880.539635843868 0.000001713004 -880.539638231317 -0.000002387448 -880.539638257603 -0.000000026286 -880.539638376121 -0.000000118518 -880.539638389147 -0.000000013026 -880.539638389650 -0.000000000503 -880.539638389676 -0.000000000026 -880.539638389699 -0.000000000023 -880.539638390 19 8.761239680374e+02 -4.945413485734e+03 1.740377083650e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384677560. IVT= 187480 IEndB= 187480 NGot= 2818572288 MDV= 2440383549 LenX= 2440383549 LenY= 2440328352 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= 27495 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= 2818571720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500034. 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= 27495 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= 1.16D-14 1.00D-09 XBig12= 1.56D+03 3.26D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 4.01D+02 5.59D+00. 99 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 2.11D+00 1.02D-01. 99 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 1.05D-03 2.60D-03. 85 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 2.28D-07 4.00D-05. 19 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 2.46D-11 3.66D-07. 2 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 3.99D-15 4.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 502 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 404.238 9.097 236.075 -5.951 -6.041 88.550 826.018 51.788 547.700 -19.151 -17.832 145.024 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2314.500S Tue Sep 5 13:41:07 2017 -18.82737 -18.75974 -10.03553 -9.99194 -9.94652 -9.94282 -9.94201 -9.94196 -9.93564 -9.93192 -9.92898 -9.92759 -9.92473 -9.92392 -9.92353 -9.92220 -9.91436 -9.91285 -9.91227 -9.90956 -9.90716 -1.01976 -0.95107 -0.81825 -0.79231 -0.76964 -0.75972 -0.72328 -0.69522 -0.68518 -0.67997 -0.66529 -0.60957 -0.60615 -0.57998 -0.56260 -0.54914 -0.54230 -0.51889 -0.49361 -0.48069 -0.47056 -0.44534 -0.43084 -0.42725 -0.42121 -0.41337 -0.40419 -0.39980 -0.39433 -0.38959 -0.37913 -0.37663 -0.37004 -0.36810 -0.35686 -0.33969 -0.33313 -0.32842 -0.31798 -0.31474 -0.30808 -0.30359 -0.30090 -0.28786 -0.26007 -0.23521 -0.23245 -0.22918 -0.22807 -0.19919 -0.11255 -0.07762 -0.05908 -0.04664 -0.04165 -0.02075 0.01977 0.05358 0.05835 0.07119 0.08939 0.09695 0.10425 0.10834 0.11618 0.12001 0.12810 0.13037 0.13693 0.13825 0.14993 0.15788 0.16257 0.16440 0.17988 0.18763 0.19452 0.20135 0.20560 0.21422 0.21707 0.22536 0.23485 0.23632 0.24209 0.24501 0.25781 0.26133 0.27327 0.27798 0.28519 0.28550 0.28659 0.30333 0.30535 0.31042 0.32027 0.32297 0.32688 0.33513 0.33571 0.34062 0.34640 0.35028 0.35156 0.35856 0.36264 0.36849 0.37107 0.37165 0.37512 0.38750 0.38931 0.39598 0.39990 0.40275 0.40624 0.40735 0.41405 0.41848 0.42471 0.43515 0.43987 0.44073 0.46447 0.46671 0.47267 0.48720 0.49614 0.50069 0.51244 0.51555 0.54184 0.55505 0.56372 0.57334 0.58060 0.58102 0.60025 0.60759 0.61743 0.62079 0.62381 0.64104 0.65438 0.66159 0.67289 0.70112 0.71323 0.73754 0.75724 0.77089 0.79116 0.80509 0.81035 0.84614 0.85707 0.89260 0.91398 0.91560 0.92759 0.93202 0.94107 0.94494 0.95549 0.97232 0.97937 0.99088 0.99994 1.01072 1.03795 1.06183 1.07021 1.11162 1.12298 1.13783 1.15378 1.17393 1.18002 1.19871 1.20407 1.23206 1.27008 1.28436 1.29107 1.31686 1.39372 1.43038 1.47801 1.49041 1.68944 1.75145 22.23110 22.39345 22.44742 22.48027 22.53516 22.55081 22.55378 22.56761 22.59786 22.60231 22.64625 22.66726 22.67560 22.68559 22.73291 22.74719 22.74811 22.77561 22.78836 41.51570 41.56037 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 O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.245143 -0.201188 0.226081 0.252540 0.420034 0.137321 -0.367627 0.133054 -0.444932 -0.378588 -0.389222 0.333502 -0.433709 0.044767 -0.257238 -0.244184 -0.369277 -0.398143 -0.235841 -0.242152 -0.238008 0.245118 0.247711 0.269101 0.226518 0.245420 0.232654 0.234196 0.275262 0.233463 0.229885 0.227190 0.231434 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 O O C C C C C C C C C C C C C C C C C C C -0.245143 -0.201188 0.226081 0.252540 0.420034 0.137321 -0.122510 0.133054 -0.197221 -0.109487 -0.162704 0.333502 -0.188289 0.044767 -0.024584 -0.009988 -0.094015 -0.164680 -0.005957 -0.014961 -0.006574 0.00000 -1.28440085e+00 -1.65074907e+00 -1.18256498e-01 4.04237602e+02 9.09746633e+00 2.36075039e+02 -5.95111252e+00 -6.04122808e+00 8.85498359e+01 -7.4669 -0.2054 -0.0005 -0.0005 0.0004 3.4077 37.6476 46.8028 73.5973 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 37.6418 46.8009 73.5962 81.5265 122.6322 155.3307 184.5850 212.7054 252.9747 279.7428 311.2061 340.9612 357.7025 402.9115 404.4475 416.2244 426.0373 501.1085 510.8605 529.5869 534.1505 551.4902 573.1196 592.8865 615.8511 659.4081 680.6977 688.4831 697.2587 728.7723 740.0471 759.5403 776.8507 786.3538 793.5930 831.8187 845.2767 855.2037 869.5613 884.8031 913.6141 929.9776 957.7493 973.8194 974.4543 976.9559 988.2583 994.8397 996.5451 1019.5404 1035.7426 1043.6795 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