Gaussian 09 GINC-KIMIK2073 CBGUSER 000117091 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 264.1940999999998 0 1 AuxInfo=1/0/N:21,19,20,17,18,14,11,12,10,9,16,13,6,5,8,7,15,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:35OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s5;s7;s6;s8s10;s1s9;s11s13;s2s3;s15;s16;s16;s17;s18;s19s20;s9;s10;s11;s12;s3;s14;s4;s4;s17;s18;s19;s20;s1;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24689.inp" -scrdir="/scratch/" chk=000117091.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000117091 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 13 14 15 16 16 17 17 18 18 19 19 20 20 21 13 34 15 7 15 26 8 28 29 6 7 9 8 11 10 12 13 22 12 23 14 24 25 14 27 16 17 18 19 30 20 31 21 32 21 33 35 1.3613 0.9725 1.2263 1.4004 1.398 1.0132 1.4165 1.0121 1.0083 1.4153 1.4045 1.4044 1.4044 1.4044 1.3952 1.3952 1.3952 1.0859 1.3916 1.0851 1.3951 1.0856 1.0874 1.3917 1.0867 1.4865 1.3789 1.379 1.395 1.0857 1.3948 1.0852 1.3948 1.0861 1.3949 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|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 13 7 7 15 8 8 28 6 6 7 5 5 8 3 3 5 4 4 6 5 5 13 7 7 12 6 6 14 8 8 10 1 1 9 11 11 13 2 2 3 15 15 17 16 16 19 16 16 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 34 15 26 26 28 29 29 7 9 9 8 11 11 5 10 10 6 12 12 13 22 22 12 23 23 14 24 24 10 25 25 9 14 14 13 27 27 3 16 16 17 18 18 19 30 30 20 31 31 21 32 32 21 33 33 20 35 35 109.0976 127.8276 115.2653 115.9139 119.0738 122.3388 118.5872 119.2752 119.2753 121.4495 119.2715 119.2756 121.4529 121.7804 117.5418 120.6778 121.5702 117.749 120.6808 120.677 122.1451 117.1738 120.0448 122.5733 117.3336 120.6769 122.6942 116.6289 120.0499 120.7857 119.1621 119.9857 119.9721 120.0422 120.053 119.64 120.307 127.0246 117.7513 115.213 118.8417 118.8263 122.332 118.826 122.1126 119.0603 118.8377 123.4422 117.6828 120.0072 120.0058 119.9869 119.999 120.0353 119.9637 119.998 120.0017 120.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 15 15 26 26 7 7 26 26 28 28 29 29 7 7 9 9 6 6 9 9 6 6 7 7 5 5 11 11 5 5 8 8 3 3 5 5 4 4 6 6 5 5 22 22 7 7 23 23 6 6 24 24 1 1 9 9 2 2 3 3 15 15 18 18 15 15 17 17 16 16 30 30 16 16 31 31 17 17 32 32 18 18 33 33 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 13 13 7 7 7 7 15 15 15 15 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 9 14 5 10 5 10 2 16 2 16 6 12 6 12 8 11 8 11 3 10 3 10 13 22 13 22 4 12 4 12 14 24 14 24 12 23 12 23 10 25 10 25 1 14 1 14 8 25 8 25 13 27 13 27 11 27 11 27 17 18 17 18 19 30 19 30 20 31 20 31 21 32 21 32 21 33 21 33 20 35 20 35 19 35 19 35 -0.0616 179.9348 -150.0141 30.0027 18.0178 -161.9654 0.0 -178.7591 -167.9659 13.275 179.9577 -0.0717 0.11 -179.9194 0.0046 -179.9993 179.9952 -0.0088 -179.989 -0.0062 0.0207 -179.9965 0.0065 -179.2361 179.9968 0.7542 179.968 -0.0016 -0.0279 -179.9976 0.0108 -179.9981 -179.9933 -0.0022 179.9883 2.5851 0.0048 -177.3983 -179.9707 -0.5262 0.0001 179.4446 179.9905 -0.006 -0.7304 179.2731 -0.0017 -179.4552 177.535 -1.9185 -0.0103 179.997 179.9981 0.0054 -179.9887 0.0039 0.0078 -179.9996 28.1303 -151.8782 -152.9892 27.0024 179.9873 0.3613 -0.0039 -179.63 -179.9723 2.3036 0.0189 -177.7051 -0.0141 -179.9293 179.6236 -0.2917 -0.016 -179.5055 177.8394 -1.6501 0.0167 179.9088 179.932 -0.176 -0.0015 -179.8936 179.4884 -0.4037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 210 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 61908 LenC2= 10235 LenP2D= 33022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.00D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00223 0.00584 0.01293 0.01476 0.01743 0.01858 0.01908 0.01952 0.01970 0.02002 0.02017 0.02024 0.02073 0.02094 0.02098 0.02150 0.02157 0.02158 0.02163 0.02164 0.02169 0.02172 0.02174 0.02189 0.02201 0.02205 0.02220 0.02251 0.02306 0.02388 0.04584 0.14055 0.15376 0.15856 0.15987 0.15997 0.15999 0.16000 0.16000 0.16002 0.16006 0.16022 0.16058 0.16095 0.16458 0.21997 0.22022 0.22184 0.22462 0.22721 0.23144 0.23737 0.24231 0.24539 0.24658 0.25005 0.25110 0.25455 0.25751 0.29330 0.33567 0.35034 0.35177 0.35244 0.35271 0.35277 0.35302 0.35308 0.35331 0.35468 0.35725 0.36507 0.40000 0.41537 0.42103 0.42424 0.42696 0.43520 0.44008 0.44382 0.45533 0.45599 0.45665 0.45710 0.45798 0.45975 0.46192 0.46279 0.46499 0.46547 0.47085 0.47742 0.49057 0.49810 0.51684 0.52689 0.53765 0.90282 RFO step: Lambda=-1.55894748D-08. 1 2 3 0.00167209 0.00000160 0.00000000 0.00000114 0.00000053 0.00000053 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 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 2.65656 1.86995 2.40520 2.69343 2.63458 1.92761 2.63680 1.91940 1.91547 2.74399 2.73255 2.71589 2.73896 2.70876 2.65676 2.66288 2.64300 2.07571 2.67331 2.06201 2.63149 2.07042 2.07172 2.69339 2.06571 2.85252 2.68114 2.68588 2.66415 2.06890 2.66944 2.07461 2.67492 2.07021 2.67211 2.07054 2.07043 1.93957 2.24437 2.02520 2.01361 2.08777 2.13700 2.05695 2.08221 2.06313 2.13784 2.08941 2.06687 2.12684 2.06923 2.12892 2.08479 2.11699 2.09349 2.07270 2.11582 2.10536 2.06082 2.11282 2.07437 2.09592 2.13658 2.09811 2.04849 2.12279 2.08658 2.07379 2.15564 2.01963 2.10788 2.07527 2.13166 2.07617 2.16102 2.12070 2.00131 2.04741 2.15760 2.07773 2.10354 2.05989 2.11972 2.10098 2.10942 2.07140 2.09735 2.09145 2.09438 2.09723 2.09107 2.09476 2.08919 2.09808 2.09582 0.00725 -3.12551 -2.90996 0.25542 0.22684 -2.89096 0.07510 -3.08486 -3.06174 0.06150 -3.13434 0.01058 0.06679 -3.07146 -0.05175 3.10140 3.08912 -0.04091 -3.05726 0.06116 0.08508 -3.07968 0.03180 -3.05650 -3.11053 0.08435 -3.12954 0.00875 0.00008 3.13838 0.01873 -3.11787 -3.11105 0.03554 3.08979 -0.06563 -0.02781 3.09995 -3.11907 0.01423 0.02578 -3.12412 -3.13131 0.00103 -0.04169 3.09065 -0.01652 3.13332 3.13908 0.00573 0.01413 -3.14148 -3.13232 -0.00474 3.10867 -0.01936 -0.02436 3.13079 0.41586 -2.69342 -2.70784 0.46606 -3.13840 -0.00532 -0.02759 3.10550 3.13196 0.04780 0.02321 -3.06095 0.01131 -3.13364 -3.12148 0.01676 -0.00257 -3.12727 3.08283 -0.04187 0.00967 3.13655 -3.12856 -0.00168 -0.01400 -3.14090 3.11067 -0.01623 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 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 0.00001 0.00002 0.00000 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 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00004 -0.00001 0.00001 -0.00001 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 -0.00010 0.00000 0.00002 0.00003 -0.00004 -0.00001 -0.00003 -0.00001 -0.00001 0.00010 0.00003 -0.00005 0.00003 -0.00003 0.00000 0.00002 0.00004 0.00004 0.00000 0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00013 0.00003 0.00001 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00006 0.00004 -0.00006 0.00002 0.00002 0.00002 0.00007 -0.00002 -0.00002 0.00004 0.00001 -0.00005 0.00004 -0.00008 0.00007 0.00001 -0.00002 0.00003 -0.00002 0.00008 0.00002 -0.00010 0.00001 -0.00008 0.00007 0.00006 0.00000 -0.00006 0.00002 -0.00001 -0.00001 0.00003 0.00002 -0.00006 0.00000 -0.00010 0.00010 0.00001 -0.00006 0.00006 -0.00019 0.00027 -0.00008 0.00006 -0.00007 0.00001 0.00003 0.00014 -0.00017 -0.00001 -0.00003 0.00004 0.00002 -0.00004 0.00002 -0.00003 0.00003 0.00000 0.00000 0.00008 -0.00081 -0.00080 -0.00090 -0.00089 -0.00022 -0.00014 -0.00013 -0.00005 0.00030 0.00044 -0.00235 -0.00222 0.00026 0.00028 0.00022 0.00025 -0.00001 -0.00002 0.00002 0.00002 -0.00006 -0.00001 -0.00009 -0.00005 -0.00020 -0.00033 -0.00023 -0.00036 -0.00024 -0.00055 -0.00021 -0.00053 -0.00015 -0.00005 -0.00015 -0.00005 0.00004 0.00000 0.00017 0.00013 -0.00008 -0.00016 -0.00011 -0.00020 0.00007 0.00011 -0.00003 0.00001 0.00002 -0.00009 0.00033 0.00022 0.00010 0.00021 0.00018 0.00029 -0.00132 -0.00136 -0.00140 -0.00144 0.00000 0.00005 0.00005 0.00009 0.00001 -0.00004 -0.00002 -0.00008 -0.00002 -0.00001 -0.00007 -0.00006 -0.00003 -0.00004 0.00004 0.00003 -0.00003 -0.00003 -0.00004 -0.00004 0.00005 0.00005 0.00006 0.00006 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00004 0.00001 0.00002 -0.00003 0.00008 -0.00008 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00005 -0.00006 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00003 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0.00009 0.00005 -0.00005 0.00002 -0.00004 0.00000 -0.00001 0.00003 0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00009 0.00004 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00009 0.00001 -0.00004 0.00003 0.00004 0.00004 0.00006 -0.00003 -0.00005 0.00008 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00009 0.00007 -0.00016 0.00002 -0.00007 0.00005 0.00005 0.00001 -0.00006 0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00006 0.00000 -0.00007 0.00007 -0.00005 -0.00005 0.00010 -0.00020 0.00029 -0.00009 0.00006 -0.00011 0.00005 0.00004 0.00015 -0.00019 0.00000 -0.00002 0.00003 0.00002 -0.00003 0.00001 -0.00003 0.00003 0.00000 -0.00008 0.00005 -0.00065 -0.00066 -0.00095 -0.00097 -0.00034 -0.00028 -0.00004 0.00003 0.00014 0.00049 -0.00289 -0.00254 0.00043 0.00046 0.00033 0.00036 -0.00016 -0.00015 -0.00006 -0.00005 -0.00013 -0.00016 -0.00023 -0.00027 -0.00008 -0.00042 -0.00011 -0.00046 -0.00031 -0.00066 -0.00028 -0.00062 -0.00011 0.00000 -0.00013 -0.00001 -0.00019 -0.00022 0.00015 0.00012 -0.00003 -0.00017 0.00001 -0.00013 0.00013 0.00016 0.00001 0.00004 0.00002 -0.00009 0.00036 0.00024 0.00010 0.00021 0.00023 0.00034 -0.00158 -0.00174 -0.00165 -0.00180 -0.00006 -0.00002 0.00010 0.00013 0.00010 0.00009 -0.00006 -0.00007 -0.00007 -0.00004 -0.00011 -0.00008 -0.00001 -0.00004 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00003 0.00007 0.00006 2.65647 1.86995 2.40521 2.69344 2.63453 1.92758 2.63677 1.91940 1.91546 2.74408 2.73260 2.71584 2.73898 2.70872 2.65676 2.66287 2.64303 2.07573 2.67331 2.06201 2.63151 2.07044 2.07172 2.69338 2.06571 2.85261 2.68118 2.68588 2.66415 2.06890 2.66943 2.07463 2.67491 2.07021 2.67213 2.07054 2.07043 1.93966 2.24437 2.02516 2.01365 2.08781 2.13704 2.05701 2.08218 2.06308 2.13792 2.08943 2.06685 2.12685 2.06924 2.12891 2.08479 2.11698 2.09351 2.07269 2.11591 2.10543 2.06066 2.11285 2.07430 2.09596 2.13663 2.09812 2.04842 2.12280 2.08657 2.07378 2.15565 2.01967 2.10783 2.07527 2.13159 2.07624 2.16098 2.12065 2.00141 2.04721 2.15790 2.07764 2.10360 2.05978 2.11977 2.10102 2.10956 2.07121 2.09735 2.09142 2.09441 2.09725 2.09104 2.09478 2.08916 2.09811 2.09582 0.00717 -3.12546 -2.91061 0.25476 0.22589 -2.89193 0.07475 -3.08513 -3.06177 0.06153 -3.13420 0.01107 0.06391 -3.07400 -0.05133 3.10186 3.08945 -0.04055 -3.05742 0.06101 0.08503 -3.07973 0.03168 -3.05666 -3.11076 0.08408 -3.12962 0.00833 -0.00003 3.13792 0.01841 -3.11853 -3.11133 0.03492 3.08968 -0.06563 -0.02793 3.09994 -3.11926 0.01400 0.02593 -3.12400 -3.13134 0.00086 -0.04168 3.09052 -0.01639 3.13348 3.13909 0.00577 0.01415 -3.14157 -3.13197 -0.00450 3.10876 -0.01915 -0.02414 3.13113 0.41428 -2.69516 -2.70949 0.46426 -3.13846 -0.00534 -0.02749 3.10563 3.13206 0.04788 0.02315 -3.06102 0.01124 -3.13368 -3.12159 0.01668 -0.00258 -3.12731 3.08284 -0.04189 0.00968 3.13656 -3.12858 -0.00170 -0.01397 -3.14087 3.11073 -0.01617 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000006 0.007321 0.001672 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.360661e-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 R37 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 13 14 15 16 16 17 17 18 18 19 19 20 20 21 13 34 15 7 15 26 8 28 29 6 7 9 8 11 10 12 13 22 12 23 14 24 25 14 27 16 17 18 19 30 20 31 21 32 21 33 35 1.4058 0.9895 1.2728 1.4253 1.3942 1.02 1.3953 1.0157 1.0136 1.4521 1.446 1.4372 1.4494 1.4334 1.4059 1.4091 1.3986 1.0984 1.4147 1.0912 1.3925 1.0956 1.0963 1.4253 1.0931 1.5095 1.4188 1.4213 1.4098 1.0948 1.4126 1.0978 1.4155 1.0955 1.414 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|-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 13 7 7 15 8 8 28 6 6 7 5 5 8 3 3 5 4 4 6 5 5 13 7 7 12 6 6 14 8 8 10 1 1 9 11 11 13 2 2 3 15 15 17 16 16 19 16 16 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 34 15 26 26 28 29 29 7 9 9 8 11 11 5 10 10 6 12 12 13 22 22 12 23 23 14 24 24 10 25 25 9 14 14 13 27 27 3 16 16 17 18 18 19 30 30 20 31 31 21 32 32 21 33 33 20 35 35 111.1292 128.5927 116.0353 115.3715 119.6203 122.441 117.8544 119.3019 118.2087 122.4894 119.7146 118.4228 121.8591 118.5584 121.9783 119.4494 121.2946 119.9482 118.7569 121.2278 120.6282 118.0761 121.0557 118.8524 120.0871 122.4169 120.2129 117.3696 121.6268 119.5523 118.8192 123.509 115.7162 120.7728 118.9042 122.1353 118.9558 123.8175 121.5073 114.6667 117.3082 123.6216 119.0449 120.5239 118.0231 121.4511 120.3771 120.8608 118.6823 120.1696 119.831 119.9991 120.1623 119.8095 120.0212 119.702 120.211 120.0817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 15 15 26 26 7 7 26 26 28 28 29 29 7 7 9 9 6 6 9 9 6 6 7 7 5 5 11 11 5 5 8 8 3 3 5 5 4 4 6 6 5 5 22 22 7 7 23 23 6 6 24 24 1 1 9 9 2 2 3 3 15 15 18 18 15 15 17 17 16 16 30 30 16 16 31 31 17 17 32 32 18 18 33 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 13 13 7 7 7 7 15 15 15 15 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 9 14 5 10 5 10 2 16 2 16 6 12 6 12 8 11 8 11 3 10 3 10 13 22 13 22 4 12 4 12 14 24 14 24 12 23 12 23 10 25 10 25 1 14 1 14 8 25 8 25 13 27 13 27 11 27 11 27 17 18 17 18 19 30 19 30 20 31 20 31 21 32 21 32 21 33 21 33 20 35 20 35 19 35 19 0.4156 -179.0788 -166.7285 14.6344 12.9972 -165.6399 4.3027 -176.7493 -175.4245 3.5235 -179.5847 0.6064 3.827 -175.982 -2.9653 177.6969 176.9937 -2.3441 -175.1679 3.5045 4.875 -176.4526 1.8221 -175.1245 -178.2203 4.8331 -179.3097 0.5015 0.0046 179.8158 1.0729 -178.6409 -178.25 2.0362 177.0321 -3.7605 -1.5932 177.6142 -178.7094 0.8151 1.4768 -178.9987 -179.4109 0.059 -2.3886 177.0812 -0.9464 179.5257 179.856 0.3281 0.8096 -179.9933 -179.4689 -0.2718 178.1135 -1.1095 -1.3959 179.3812 23.8269 -154.3217 -155.148 26.7035 -179.8172 -0.3046 -1.5806 177.9319 179.4479 2.7385 1.3296 -175.3798 0.648 -179.5442 -178.8477 0.9601 -0.147 -179.1795 176.6333 -2.3992 0.5542 179.7111 -179.2533 -0.0964 -0.8023 -179.9603 178.2281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:21,19,20,17,18,14,11,12,10,9,16,13,6,5,8,7,15,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:35OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s5;s7;s6;s8s10;s1s9;s11s13;s2s3;s15;s16;s16;s17;s18;s19s20;s9;s10;s11;s12;s3;s14;s4;s4;s17;s18;s19;s20;s1;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.240526 0.000000 5.099380 2.350053 0.000000 6.439633 6.479275 5.603221 0.000000 3.673299 4.307916 2.450568 3.743698 0.000000 4.169832 5.266815 3.729966 2.462096 1.415322 0.000000 4.837176 2.997933 1.400356 4.204585 1.404495 2.433073 0.000000 5.574130 5.203712 4.188262 1.416546 2.432926 1.404378 2.788796 0.000000 2.387065 5.010623 2.874767 4.894847 1.404404 2.432995 2.450148 3.712153 0.000000 6.082928 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1.09024 1.08258 1.31308 0.26822 0.30998 0.52113 1.13243 0.85925 0.96967 0.84463 1.32122 1.06314 1.02704 0.42728 0.23119 0.34448 1.15909 0.83111 0.81888 0.75710 0.97924 1.00814 1.15109 0.13294 0.19609 0.45561 1.15902 0.83142 0.80868 0.76020 0.95143 0.97616 1.22594 0.20376 0.21971 0.57283 1.17422 0.81370 0.75260 0.41979 0.93281 0.92784 0.80306 -0.19738 -0.12467 0.19259 1.17415 0.81379 0.74958 0.39824 0.92449 0.92244 0.83960 -0.27651 -0.09794 0.21417 1.17419 0.81396 0.75401 0.28367 0.82646 0.94561 0.86814 -0.13519 -0.04653 0.20245 1.17436 0.81388 0.76489 0.32936 0.84475 0.94408 0.79497 0.00255 -0.18197 0.18161 1.17420 0.81400 0.73525 0.56345 0.90872 0.92617 0.84455 0.18526 0.17076 0.30218 1.17432 0.81401 0.75339 0.53331 0.95229 0.93191 0.75880 0.11374 0.12106 0.23028 1.17434 0.81399 0.75154 0.52966 0.94076 0.92861 0.76192 0.10729 0.10017 0.25251 1.17424 0.81408 0.74093 0.55254 0.92001 0.92653 0.82086 0.15323 0.14221 0.27201 1.17438 0.81394 0.77699 0.26909 0.97531 0.78351 0.80910 -0.09524 0.01092 0.18051 1.17428 0.81408 0.74635 0.54261 0.92000 0.93704 0.79795 0.14041 0.11426 0.24450 1.17442 0.81398 0.78849 0.22067 0.89599 0.86442 0.77240 0.12504 0.07776 0.16278 1.17428 0.81380 0.75816 0.42319 0.91284 0.85376 0.88241 -0.04194 0.04008 -0.08386 1.17434 0.81399 0.75460 0.53832 0.90797 0.85172 0.87935 0.04533 0.18870 0.20550 1.17431 0.81398 0.75006 0.54041 0.92693 0.84283 0.88143 0.16053 0.15948 0.15276 1.17438 0.81410 0.75680 0.51223 0.92471 0.83550 0.86435 0.10741 0.10993 0.13275 1.17438 0.81409 0.75559 0.50905 0.90932 0.84556 0.87032 -0.01293 0.20577 0.17836 1.17439 0.81413 0.75802 0.50520 0.92658 0.84141 0.85489 0.14038 0.14825 0.07404 0.52385 0.28908 0.51392 0.20507 0.52388 0.26995 0.51913 0.25594 0.50422 0.19110 0.51526 0.22957 0.49729 0.19090 0.50117 0.19169 0.51453 0.20812 0.52160 0.23394 0.52024 0.24242 0.52092 0.24523 0.49380 0.15211 0.52008 0.24331 -1.1607 -2.0007 -1.3066 2.6566 -93.0882 -118.6659 -125.3292 -21.6433 0.3772 -0.0930 19.2729 -6.3048 -12.9681 -21.6433 0.3772 -0.0930 -59.0647 29.9738 3.4770 -15.8013 33.7562 14.6331 25.1651 -4.5443 -16.6746 13.2632 -6390.8809 -2107.3014 -326.3520 -333.6486 104.0662 -268.5065 -30.8220 3.8537 14.3809 -1607.3416 -1405.8545 -437.3288 57.3904 -6.1828 15.3369 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:21,19,20,17,18,14,11,12,10,9,16,13,6,5,8,7,15,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:35OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s5;s7;s6;s8s10;s1s9;s11s13;s2s3;s15;s16;s16;s17;s18;s19s20;s9;s10;s11;s12;s3;s14;s4;s4;s17;s18;s19;s20;s1;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.494350 0.000000 5.214724 2.353460 0.000000 6.520567 6.628870 5.697498 0.000000 3.780266 4.397429 2.468386 3.793948 0.000000 4.253459 5.409478 3.792655 2.479659 1.452057 0.000000 4.997568 2.993238 1.425301 4.273820 1.446002 2.500920 0.000000 5.701806 5.349071 4.302883 1.395333 2.509109 1.449393 2.878922 0.000000 2.470482 5.142178 2.901512 4.958143 1.437187 2.479283 2.527643 3.807134 0.000000 6.226799 2.919200 2.475981 3.732703 2.463022 2.849201 1.405899 2.465275 3.793975 0.000000 3.675832 6.758467 4.944724 2.930894 2.478817 1.433414 3.799085 2.519652 2.814142 4.282130 0.000000 6.513779 4.261428 3.769867 2.428118 2.847214 2.459995 2.455565 1.409137 4.282964 1.414656 3.785934 0.000000 1.405792 6.528169 4.298194 5.165306 2.470998 2.850151 3.804171 4.299041 1.398613 4.933605 2.426766 5.125636 0.000000 2.397187 7.246614 5.166450 4.323104 2.872940 2.476669 4.318394 3.803019 2.455067 5.144208 1.392526 4.936484 1.425282 0.000000 6.499007 1.272776 1.394159 6.669018 3.796307 5.031860 2.540508 5.301123 4.259805 3.055081 6.265492 4.466933 5.657016 6.543364 0.000000 6.881096 2.430353 2.445155 8.067291 4.877746 6.236193 3.828947 6.681884 4.969363 4.528539 7.341656 5.935322 6.304857 7.392531 1.509487 0.000000 8.087075 2.871896 3.689565 9.148008 6.113274 7.439875 4.994719 7.782231 6.230709 5.507870 8.583217 6.914733 7.559305 8.656372 2.501323 1.418797 0.000000 6.439269 3.696552 2.934532 8.530972 5.085996 6.491704 4.321374 7.148962 4.867985 5.257580 7.423040 6.601288 6.071426 7.268355 2.583517 1.421308 2.447683 0.000000 8.783437 4.269517 4.868847 10.462881 7.258445 8.639411 6.243729 9.083192 7.184106 6.857556 9.702823 8.269764 8.439836 9.638470 3.811229 2.456089 1.409809 2.825217 0.000000 7.299685 4.863843 4.327881 9.931004 6.421012 7.841413 5.722474 8.549983 6.044950 6.660561 8.697450 8.012040 7.142646 8.418554 3.867588 2.458894 2.824693 1.412605 2.446755 0.000000 8.431951 5.098092 5.129187 10.818731 7.393665 8.819037 6.553052 9.426691 7.106554 7.356489 9.756735 8.756249 8.258013 9.534771 4.349759 2.841825 2.448884 2.449929 1.415506 1.414022 0.000000 2.699678 4.858616 2.590373 5.942472 2.209194 3.484281 2.788525 4.708527 1.098417 4.180455 3.910696 4.951133 2.146789 3.435768 3.811598 4.234484 5.463314 4.012505 6.296891 5.094319 6.141844 0.000000 7.142678 2.209767 2.700116 4.603706 3.448344 3.940329 2.155864 3.448190 4.676521 1.091168 5.373259 2.177060 5.904917 6.209409 2.744154 4.219370 5.008187 5.142898 6.386745 6.494570 7.030074 4.882873 0.000000 4.527469 7.601769 5.928816 2.614255 3.479233 2.199008 4.693346 2.764701 3.909330 4.941893 1.095621 4.162250 3.407975 2.131270 7.211796 8.353231 9.581429 8.470821 10.735279 9.760884 10.819207 5.005407 6.018026 0.000000 7.592400 4.669733 4.641190 2.658763 3.943168 3.457548 3.436141 2.170587 5.378735 2.167568 4.683166 1.096307 6.198109 5.917626 5.120222 6.611854 7.471897 7.384144 8.853559 8.781726 9.441341 6.028411 2.490208 4.881588 0.000000 4.551841 3.218725 1.020047 6.201520 2.600043 4.033193 2.085249 4.823795 2.503315 3.351375 4.963527 4.528911 3.841369 4.912704 2.050093 2.502973 3.843853 2.505469 4.810339 3.830130 4.808185 1.897608 3.692658 6.015054 5.479200 0.000000 2.583261 8.332695 6.227130 4.990558 3.965674 3.475912 5.411145 4.697910 3.433206 6.215924 2.180238 5.920579 2.175990 1.093126 7.606284 8.397802 9.661069 8.194363 10.593482 9.280029 10.423574 4.315973 7.288112 2.478126 6.854627 5.910550 0.000000 7.518565 6.861595 6.247904 1.015705 4.599619 3.394747 4.842035 2.092740 5.853447 4.032546 3.946423 2.622707 6.151492 5.338640 7.073292 8.523713 9.529468 9.088177 10.880731 10.499167 11.323391 6.790979 4.727449 3.582529 2.413625 6.859090 5.994586 0.000000 6.308498 7.458421 6.313821 1.013622 4.157919 2.719931 4.907193 2.119381 5.110639 4.575852 2.636723 3.359972 5.038775 3.972148 7.391523 8.735538 9.862229 9.101475 11.143149 10.479237 11.425660 6.164715 5.513819 1.975154 3.669895 6.697423 4.448779 1.738144 0.000000 8.615626 2.530877 3.967634 9.039539 6.317116 7.544870 5.095675 7.719758 6.617827 5.374279 8.766086 6.736066 7.974435 8.972362 2.652311 2.161293 1.094814 3.429203 2.190175 3.919065 3.450294 5.959089 4.738151 9.712747 7.172386 4.353837 10.005967 9.330550 9.808357 0.000000 5.699943 4.038790 2.693154 7.954053 4.486376 5.852557 3.918650 6.603147 4.193446 4.964330 6.690942 6.207305 5.323684 6.491841 2.838225 2.196851 3.450107 1.097836 3.921545 2.165485 3.434481 3.413604 5.033359 7.728899 7.058111 2.059297 7.388859 8.567403 8.461797 4.343083 0.000000 9.763248 4.926534 5.817841 11.312399 8.208455 9.567155 7.151490 9.947546 8.169799 7.668918 10.657600 9.070584 9.427492 10.618523 4.674633 3.446356 2.173535 3.920710 1.095506 3.440247 2.180469 7.286825 7.114331 11.679347 9.586008 5.828836 11.576815 11.684586 12.019724 2.526107 5.016848 0.000000 7.283618 5.821748 5.001990 10.426179 6.860464 8.258459 6.330383 9.069632 6.327869 7.352932 8.987908 8.648916 7.284347 8.585456 4.755592 3.449599 3.920171 2.175963 3.440663 1.095682 2.179515 5.369835 7.283252 10.049281 9.465883 4.353643 9.368057 11.046344 10.908474 5.014359 2.484552 4.347181 0.000000 0.989533 7.194309 4.930803 7.129630 3.974975 4.739498 4.988342 6.171232 2.546270 6.317390 4.408961 6.807997 1.989553 3.246531 6.114761 6.304072 7.460168 5.770872 8.047819 6.517920 7.627507 2.347989 7.135879 5.346952 7.902182 4.145467 3.558426 8.101386 7.025900 8.058800 5.092064 9.016986 6.468584 0.000000 9.195740 6.168341 6.201569 11.890807 8.419077 9.852844 7.626201 10.498643 8.047586 8.449249 10.743574 9.847018 9.136191 10.449947 5.445221 3.937448 3.442002 3.442523 2.182840 2.180117 1.095624 7.047195 8.119545 11.814947 10.534014 5.824840 11.298613 12.407859 12.480676 4.359806 4.335438 2.514548 2.511424 8.342383 0.000000 0.5404936 0.1634153 0.1283103 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 232 232 232 232 232 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 61908 LenC2= 10163 LenP2D= 32652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.02D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 232 232 232 232 232 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -914.613326742780 -914.730999948768 -0.117673205988 -914.801489187982 -0.070489239214 -914.103665157922 0.697824030060 -914.920827208250 -0.817162050328 -914.975398663366 -0.054571455116 -914.982098470136 -0.006699806770 -914.983082353000 -0.000983882864 -914.983244277741 -0.000161924740 -914.983256753147 -0.000012475406 -914.983256948815 -0.000000195669 -914.983265206993 -0.000008258178 -914.983260503534 0.000004703460 -914.983265955058 -0.000005451524 -914.983266157404 -0.000000202346 -914.983266160039 -0.000000002635 -914.983266160091 -0.000000000052 -914.983266160115 -0.000000000024 -914.983266160127 -0.000000000012 -914.983266160 19 9.119314530438e+02 -5.157462662141e+03 1.818240176891e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.56640090e-01 -7.87153810e-01 -5.14055646e-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 35 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013430021 -0.029299642 0.003452628 -0.015087903 0.059607115 0.024567321 0.008704708 -0.009889081 0.004369300 0.013930359 -0.006558947 -0.000175023 0.010414712 -0.006701270 0.001378600 -0.010510741 -0.001082358 -0.000539001 0.017446246 0.029443117 -0.001825186 -0.032690732 0.037424704 -0.001218280 -0.005224507 -0.012675747 0.001124959 0.001496284 0.005616265 -0.004318214 -0.004136343 -0.021886886 0.002172335 -0.005107503 0.005250424 -0.000266943 0.020688044 0.019441333 -0.003394180 -0.028782622 0.005844222 0.000559934 0.006501595 -0.037980587 -0.016893786 -0.038134672 0.002908270 -0.000371184 0.020639330 0.005557674 0.015984939 0.010821704 -0.020680009 -0.018345029 0.008038793 0.003817558 0.007671836 0.002516243 -0.009434031 -0.010016478 0.011843369 -0.007430332 -0.002350048 0.008790002 -0.001225516 0.001079049 0.006862932 -0.001940700 0.002330109 -0.004766427 0.003616422 -0.000136625 -0.002595699 0.005021484 -0.000340741 0.005403615 -0.004766571 -0.002264012 -0.002064981 -0.005239499 0.000668225 -0.000922142 0.002422104 -0.000046005 -0.004112843 -0.001847755 0.000363270 -0.005822955 0.005129513 0.001557981 -0.006624289 0.001910421 -0.003264108 0.004926935 0.001211888 0.004034574 0.001247555 -0.004358231 -0.005045573 0.013935845 -0.008077900 0.000425668 0.005806108 -0.003147451 -0.000930312 0.059607115 0.013255330 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -915.007946889291 -915.007965468368 -0.000018579077 -915.007965417436 0.000000050932 -915.007965516133 -0.000000098697 -915.007965550467 -0.000000034334 -915.007965552889 -0.000000002422 -915.007965552965 -0.000000000076 -915.007965553005 -0.000000000040 -915.007965552980 0.000000000025 -915.007965553 9 9.104732873278e+02 -5.103484526013e+03 1.792128958166e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801005 -18.729528 -14.038900 -14.012935 -10.000377 -9.976441 -9.952606 -9.940668 -9.927792 -9.925590 -9.921955 -9.919277 -9.918980 -9.918179 -9.917096 -9.916165 -9.914502 -9.911284 -9.911047 -9.895582 -9.895063 -0.978398 -0.942637 -0.859920 -0.846385 -0.789005 -0.783663 -0.741731 -0.703891 -0.691394 -0.684337 -0.676578 -0.652295 -0.595643 -0.584222 -0.571828 -0.558026 -0.545205 -0.527705 -0.508972 -0.496182 -0.484517 -0.476315 -0.465656 -0.444915 -0.432759 -0.411379 -0.404897 -0.400853 -0.394809 -0.393944 -0.382672 -0.377251 -0.371744 -0.365228 -0.358447 -0.345289 -0.342495 -0.329964 -0.328600 -0.322034 -0.316767 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0.720214 0.739716 0.755063 0.764432 0.791760 0.802133 0.812736 0.846060 0.852198 0.874371 0.893650 0.912459 0.920490 0.938597 0.944866 0.947650 0.950841 0.964748 0.982882 0.991269 1.001253 1.022092 1.029072 1.039271 1.048583 1.078462 1.100329 1.115148 1.144258 1.160232 1.166814 1.175610 1.201799 1.206319 1.250234 1.266973 1.279734 1.313260 1.347738 1.392377 1.416051 1.450071 1.483069 1.510260 1.713540 1.719202 22.244417 22.312026 22.475267 22.498137 22.546202 22.562387 22.585425 22.606358 22.618381 22.655998 22.668675 22.677489 22.700899 22.725289 22.765798 22.773345 22.802913 31.486498 31.523277 41.510576 41.570039 29.116900 29.117462 22.044443 22.046923 15.956996 15.956674 15.956183 15.955498 15.953776 15.953846 15.954877 15.953691 15.954238 15.955830 15.956220 15.953389 15.955800 15.954218 15.954538 15.954116 15.954250 2.582296 2.419235 2.081686 1.858090 1.569542 1.555167 1.596301 1.664582 1.653214 1.617549 1.705811 1.729427 1.700639 1.579255 1.511840 1.480755 1.531650 1.621055 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1.743726 2.019600 1.698289 2.026547 2.573149 2.411366 2.578920 2.137719 2.280026 2.076969 2.478997 3.128905 2.562145 2.515784 2.226778 2.402382 2.869005 2.619841 2.559388 2.471876 2.629513 2.718578 2.501742 2.395871 2.213077 2.053184 2.416290 2.730411 2.904469 2.680082 2.585684 2.852812 2.913599 2.872396 3.046737 2.828259 2.718607 2.856088 2.847079 2.797723 2.791288 2.958079 2.875547 2.902122 3.018405 2.857999 2.815003 2.727803 2.701126 2.845913 2.854315 2.686446 2.864699 2.917142 2.953866 2.720084 2.762103 2.804162 2.784972 2.789896 3.543074 3.056430 2.989234 2.904009 3.691956 5.068352 5.094804 57.412214 57.409756 57.406253 57.409341 57.406106 57.400603 57.401179 57.410484 57.410863 57.389989 57.396850 57.403633 57.401190 57.398170 57.382211 57.390231 57.377496 80.071748 80.071015 105.845734 105.844621 9.104732873278D+02 PT5837.600S 2017-08-28T20:11:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.405793 -0.220340 -0.489277 -0.709162 0.305441 0.337976 0.313228 0.331514 -0.624526 -0.383102 -0.360794 -0.516639 0.301508 -0.431479 0.104037 0.267268 -0.359836 -0.402722 -0.232162 -0.249513 -0.237292 0.187062 0.281010 0.206167 0.224932 0.304683 0.255175 0.311811 0.307133 0.277356 0.244455 0.237338 0.233844 0.354089 0.236610 0.00000 -9.97644 -9.95261 -9.94067 -9.92779 -9.92559 -9.92195 -9.91928 -9.91898 -9.91818 -9.91710 -9.91616 -9.91450 -9.91128 -9.91105 -9.89558 -9.89506 -0.97840 -0.94264 -0.85992 -0.84639 -0.78900 -0.78366 -0.74173 -0.70389 -0.69139 -0.68434 -0.67658 -0.65230 -0.59564 -0.58422 -0.57183 -0.55803 -0.54521 -0.52770 -0.50897 -0.49618 -0.48452 -0.47632 -0.46566 -0.44491 -0.43276 -0.41138 -0.40490 -0.40085 -0.39481 -0.39394 -0.38267 -0.37725 -0.37174 -0.36523 -0.35845 -0.34529 -0.34249 -0.32996 -0.32860 -0.32203 -0.31677 -0.30804 -0.30077 -0.29534 -0.27867 -0.23736 -0.23579 -0.23151 -0.22803 -0.20519 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187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80101 -18.72953 -14.03890 -14.01294 -10.00038 -9.97644 -9.95261 -9.94067 -9.92779 -9.92559 -9.92195 -9.91928 -9.91898 -9.91818 -9.91710 -9.91616 -9.91450 -9.91128 -9.91105 -9.89558 -9.89506 -0.97840 -0.94264 -0.85992 -0.84639 -0.78900 -0.78366 -0.74173 -0.70389 -0.69139 -0.68434 -0.67658 -0.65230 -0.59564 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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 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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|35 H 1S|2S 1.13231 0.85943 0.94911 0.89950 1.09302 1.04775 1.31238 0.29301 0.31394 0.52867 1.13251 0.85920 0.97115 0.86653 1.32016 1.02886 1.02925 0.44855 0.23318 0.37902 1.15913 0.83111 0.82008 0.75872 0.97091 1.00150 1.14985 0.13027 0.18669 0.46737 1.15901 0.83142 0.80962 0.75507 0.95555 0.97821 1.22422 0.19518 0.21979 0.56392 1.17432 0.81378 0.74671 0.50401 0.91272 0.90558 0.79097 -0.19097 -0.11801 0.20649 1.17426 0.81387 0.74408 0.47182 0.90447 0.90036 0.82665 -0.26243 -0.09272 0.22464 1.17427 0.81402 0.75242 0.32684 0.80429 0.93657 0.85916 -0.11433 -0.07907 0.21880 1.17439 0.81394 0.76380 0.34203 0.84659 0.93357 0.78581 -0.00665 -0.16182 0.18809 1.17424 0.81405 0.73467 0.56258 0.90756 0.90889 0.83850 0.17899 0.14187 0.29964 1.17435 0.81404 0.75226 0.55630 0.94814 0.92621 0.75044 0.09556 0.12640 0.23201 1.17437 0.81402 0.75113 0.53575 0.92978 0.92464 0.76095 0.11118 0.08577 0.25848 1.17428 0.81413 0.73966 0.56342 0.90661 0.91901 0.81982 0.14055 0.12904 0.28103 1.17446 0.81397 0.77333 0.32917 0.96001 0.76290 0.80316 -0.07906 -0.00174 0.19158 1.17433 0.81410 0.74758 0.55641 0.90690 0.93613 0.78950 0.13180 0.10760 0.24434 1.17450 0.81402 0.78569 0.25388 0.87871 0.85731 0.76135 0.11568 0.06071 0.17583 1.17437 0.81389 0.75321 0.48005 0.90151 0.86105 0.83750 -0.05386 -0.04186 0.02819 1.17440 0.81402 0.75534 0.56140 0.89880 0.88589 0.82041 0.03842 0.18608 0.21492 1.17438 0.81404 0.74976 0.56211 0.91910 0.85679 0.83666 0.15490 0.12185 0.17599 1.17442 0.81414 0.75605 0.52715 0.92378 0.85980 0.82052 0.11206 0.06466 0.17133 1.17442 0.81414 0.75527 0.52208 0.90072 0.87254 0.83080 -0.01510 0.18925 0.19561 1.17443 0.81416 0.75789 0.52527 0.92232 0.86260 0.81255 0.12559 0.10361 0.13141 0.51756 0.29126 0.50651 0.19216 0.52019 0.28058 0.51498 0.26711 0.50045 0.19340 0.51134 0.23383 0.49491 0.19100 0.49773 0.19194 0.51008 0.21537 0.51699 0.26304 0.51545 0.25241 0.51583 0.25546 0.48481 0.16216 0.51546 0.25227 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.429126 -0.268408 -0.475632 -0.691995 0.254392 0.295001 0.307024 0.320248 -0.560979 -0.375714 -0.346075 -0.487544 0.272234 -0.408692 0.122325 0.245949 -0.349694 -0.365574 -0.223909 -0.239721 -0.229837 0.191185 0.301330 0.199235 0.217909 0.306151 0.254822 0.314099 0.310332 0.274551 0.219970 0.232137 0.228715 0.353026 0.232266 0.00000 -6.09051431e-01 -8.79196228e-01 -3.36177999e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5481 -2.2347 -0.8545 2.8496 -90.0847 -117.7532 -127.7095 -23.5397 1.2006 0.7970 21.7644 -5.9041 -15.8604 -23.5397 1.2006 0.7970 -63.8649 14.7071 6.2448 -17.7120 40.3894 8.2929 17.6314 -5.7400 -7.1413 14.9084 -6473.2492 -2239.5471 -267.7362 -345.9640 139.7595 -274.9213 -63.6942 -5.0034 -33.4414 -1639.1108 -1492.7457 -454.3106 63.3570 -15.7785 27.7786 0 -915.0079656 4.929E-9 1.133E-5 16.181325,-4.3895354,-11.7917896,-17.5012114,0.8926369,0.5925598 C01 [X(C17H14N2O2)] -0.6090514 -0.8791962 -0.336178 @ 0.000002737 0.000022770 -0.000004872 -0.000007440 -0.000002326 0.000006956 0.000005380 0.000005270 -0.000020368 0.000002913 -0.000006963 0.000023861 0.000023251 -0.000032812 0.000002262 -0.000027688 -0.000007528 0.000004235 0.000004195 0.000017283 0.000013088 -0.000006475 0.000014103 -0.000013364 -0.000015722 0.000030732 -0.000001607 -0.000004875 -0.000005866 0.000001462 0.000015315 0.000002424 -0.000000537 -0.000001960 -0.000007633 0.000007447 0.000005819 -0.000036490 -0.000004858 0.000003166 -0.000007992 -0.000003249 0.000000889 0.000009393 0.000023755 -0.000029548 -0.000008386 -0.000030624 0.000027096 0.000004896 0.000003526 0.000017292 0.000005836 0.000018533 -0.000003024 0.000002008 -0.000005128 -0.000005047 0.000006419 -0.000008240 0.000005258 0.000007010 0.000000623 0.000003700 -0.000010403 -0.000004874 0.000000279 -0.000001735 0.000007357 -0.000003686 -0.000002389 0.000003687 -0.000003386 -0.000001275 0.000006937 -0.000002644 0.000006788 0.000003121 0.000000314 -0.000001233 -0.000002774 -0.000003685 -0.000004023 0.000005628 -0.000001163 -0.000006955 -0.000001211 -0.000010405 0.000002302 0.000000910 0.000003797 -0.000003253 -0.000010163 -0.000000360 0.000005678 -0.000000963 -0.000000226 0.000005760 -0.000006028 0.000004846 -0.000006492 -0.000007932 0.000001087 0.000005083 -0.000006595 264.1940999999998 AuxInfo=1/0/N:21,19,20,17,18,14,11,12,10,9,16,13,6,5,8,7,15,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:35OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s5;s7;s6;s8s10;s1s9;s11s13;s2s3;s15;s16;s16;s17;s18;s19s20;s9;s10;s11;s12;s3;s14;s4;s4;s17;s18;s19;s20;s1;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000117091 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1940999999998 0 1 AuxInfo=1/0/N:21,19,20,17,18,14,11,12,10,9,16,13,6,5,8,7,15,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:35OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s5;s7;s6;s8s10;s1s9;s11s13;s2s3;s15;s16;s16;s17;s18;s19s20;s9;s10;s11;s12;s3;s14;s4;s4;s17;s18;s19;s20;s1;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20964.inp" -scrdir="/scratch/" chk=000117091-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000117091 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000017 0.043161 0.013146 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.020505e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1485.8743637429 238 560 238 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:21,19,20,17,18,14,11,12,10,9,16,13,6,5,8,7,15,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:35OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s5;s7;s6;s8s10;s1s9;s11s13;s2s3;s15;s16;s16;s17;s18;s19s20;s9;s10;s11;s12;s3;s14;s4;s4;s17;s18;s19;s20;s1;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.494349 0.000000 5.214724 2.353460 0.000000 6.520566 6.628869 5.697498 0.000000 3.780266 4.397429 2.468387 3.793948 0.000000 4.253459 5.409477 3.792655 2.479658 1.452057 0.000000 4.997568 2.993238 1.425301 4.273820 1.446002 2.500920 0.000000 5.701806 5.349070 4.302884 1.395333 2.509109 1.449393 2.878922 0.000000 2.470481 5.142178 2.901512 4.958142 1.437187 2.479283 2.527644 3.807135 0.000000 6.226799 2.919200 2.475982 3.732702 2.463022 2.849200 1.405899 2.465275 3.793975 0.000000 3.675832 6.758466 4.944725 2.930893 2.478816 1.433414 3.799085 2.519652 2.814142 4.282130 0.000000 6.513778 4.261427 3.769867 2.428118 2.847214 2.459994 2.455565 1.409136 4.282964 1.414655 3.785934 0.000000 1.405793 6.528168 4.298194 5.165305 2.470998 2.850151 3.804171 4.299042 1.398613 4.933605 2.426766 5.125636 0.000000 2.397187 7.246613 5.166450 4.323104 2.872940 2.476669 4.318394 3.803019 2.455067 5.144208 1.392526 4.936483 1.425282 0.000000 6.499007 1.272775 1.394159 6.669018 3.796307 5.031860 2.540508 5.301123 4.259806 3.055082 6.265492 4.466932 5.657017 6.543364 0.000000 6.881096 2.430353 2.445154 8.067291 4.877747 6.236193 3.828947 6.681884 4.969363 4.528539 7.341656 5.935322 6.304857 7.392531 1.509487 0.000000 8.087075 2.871897 3.689565 9.148008 6.113274 7.439875 4.994719 7.782231 6.230709 5.507870 8.583217 6.914733 7.559306 8.656372 2.501323 1.418798 0.000000 6.439269 3.696552 2.934532 8.530972 5.085996 6.491704 4.321374 7.148962 4.867986 5.257581 7.423040 6.601288 6.071427 7.268355 2.583517 1.421307 2.447683 0.000000 8.783436 4.269517 4.868847 10.462881 7.258446 8.639411 6.243729 9.083192 7.184106 6.857557 9.702823 8.269765 8.439836 9.638470 3.811229 2.456089 1.409810 2.825216 0.000000 7.299685 4.863842 4.327881 9.931003 6.421012 7.841412 5.722474 8.549982 6.044950 6.660562 8.697450 8.012040 7.142646 8.418554 3.867588 2.458893 2.824693 1.412604 2.446755 0.000000 8.431950 5.098092 5.129187 10.818730 7.393666 8.819037 6.553052 9.426691 7.106555 7.356489 9.756735 8.756249 8.258013 9.534771 4.349759 2.841824 2.448885 2.449929 1.415506 1.414022 0.000000 2.699679 4.858615 2.590373 5.942472 2.209195 3.484281 2.788525 4.708527 1.098418 4.180455 3.910696 4.951132 2.146789 3.435768 3.811598 4.234483 5.463314 4.012505 6.296890 5.094319 6.141843 0.000000 7.142677 2.209767 2.700116 4.603705 3.448344 3.940328 2.155863 3.448189 4.676521 1.091168 5.373259 2.177060 5.904916 6.209408 2.744154 4.219371 5.008187 5.142898 6.386746 6.494570 7.030075 4.882873 0.000000 4.527469 7.601768 5.928817 2.614254 3.479234 2.199008 4.693347 2.764702 3.909330 4.941893 1.095621 4.162249 3.407975 2.131271 7.211797 8.353231 9.581429 8.470822 10.735279 9.760884 10.819207 5.005407 6.018026 0.000000 7.592400 4.669732 4.641190 2.658763 3.943168 3.457548 3.436141 2.170587 5.378735 2.167567 4.683166 1.096307 6.198109 5.917626 5.120222 6.611854 7.471897 7.384144 8.853559 8.781726 9.441341 6.028411 2.490207 4.881588 0.000000 4.551841 3.218724 1.020047 6.201520 2.600043 4.033193 2.085249 4.823795 2.503316 3.351376 4.963527 4.528911 3.841369 4.912704 2.050093 2.502973 3.843853 2.505469 4.810340 3.830130 4.808185 1.897608 3.692658 6.015054 5.479200 0.000000 2.583261 8.332695 6.227130 4.990558 3.965674 3.475912 5.411145 4.697911 3.433206 6.215924 2.180238 5.920579 2.175989 1.093126 7.606284 8.397802 9.661069 8.194363 10.593482 9.280028 10.423573 4.315973 7.288111 2.478127 6.854627 5.910550 0.000000 7.518565 6.861595 6.247904 1.015705 4.599619 3.394747 4.842035 2.092740 5.853447 4.032546 3.946423 2.622707 6.151491 5.338640 7.073292 8.523714 9.529468 9.088177 10.880731 10.499167 11.323392 6.790979 4.727449 3.582528 2.413625 6.859090 5.994586 0.000000 6.308498 7.458420 6.313821 1.013622 4.157918 2.719931 4.907192 2.119381 5.110638 4.575851 2.636723 3.359971 5.038775 3.972148 7.391523 8.735538 9.862229 9.101475 11.143149 10.479237 11.425660 6.164715 5.513819 1.975154 3.669894 6.697422 4.448780 1.738143 0.000000 8.615625 2.530877 3.967633 9.039538 6.317115 7.544869 5.095674 7.719757 6.617826 5.374279 8.766085 6.736066 7.974435 8.972361 2.652310 2.161293 1.094813 3.429202 2.190175 3.919064 3.450294 5.959088 4.738151 9.712746 7.172386 4.353836 10.005967 9.330550 9.808356 0.000000 5.699942 4.038790 2.693154 7.954052 4.486376 5.852556 3.918650 6.603147 4.193446 4.964331 6.690942 6.207305 5.323684 6.491840 2.838225 2.196851 3.450109 1.097838 3.921546 2.165486 3.434481 3.413603 5.033359 7.728899 7.058111 2.059297 7.388858 8.567403 8.461796 4.343083 0.000000 9.763248 4.926535 5.817841 11.312398 8.208455 9.567155 7.151490 9.947546 8.169799 7.668918 10.657600 9.070584 9.427492 10.618523 4.674633 3.446356 2.173535 3.920710 1.095506 3.440247 2.180470 7.286825 7.114332 11.679347 9.586008 5.828836 11.576815 11.684586 12.019724 2.526107 5.016849 0.000000 7.283617 5.821747 5.001989 10.426178 6.860463 8.258459 6.330382 9.069631 6.327869 7.352932 8.987907 8.648915 7.284346 8.585455 4.755592 3.449598 3.920171 2.175962 3.440664 1.095682 2.179515 5.369834 7.283251 10.049281 9.465882 4.353642 9.368056 11.046344 10.908473 5.014358 2.484551 4.347181 0.000000 0.989533 7.194308 4.930804 7.129629 3.974975 4.739498 4.988342 6.171233 2.546270 6.317390 4.408961 6.807997 1.989553 3.246531 6.114761 6.304071 7.460168 5.770872 8.047818 6.517920 7.627506 2.347989 7.135879 5.346952 7.902182 4.145467 3.558425 8.101386 7.025900 8.058799 5.092064 9.016986 6.468583 0.000000 9.195739 6.168341 6.201569 11.890806 8.419077 9.852844 7.626201 10.498643 8.047586 8.449250 10.743574 9.847018 9.136191 10.449946 5.445220 3.937448 3.442003 3.442523 2.182841 2.180116 1.095623 7.047194 8.119545 11.814947 10.534014 5.824839 11.298613 12.407859 12.480675 4.359806 4.335438 2.514549 2.511424 8.342382 0.000000 C17H14N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:21,19,20,17,18,14,11,12,10,9,16,13,6,5,8,7,15,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:35OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s5;s7;s6;s8s10;s1s9;s11s13;s2s3;s15;s16;s16;s17;s18;s19s20;s9;s10;s11;s12;s3;s14;s4;s4;s17;s18;s19;s20;s1;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5404937 0.1634153 0.1283103 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 61908 LenC2= 10163 LenP2D= 32652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.02D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 232 232 232 232 232 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -914.656102358813 -914.758050085943 -0.101947727131 -914.805898887581 -0.047848801638 -914.366906536098 0.438992351484 -914.977708431517 -0.610801895419 -915.003757900366 -0.026049468849 -915.007853128170 -0.004095227804 -915.007937165177 -0.000084037007 -915.007981526088 -0.000044360911 -915.007988845911 -0.000007319823 -915.007954263847 0.000034582064 -915.007954275769 -0.000000011922 -915.007954500782 -0.000000225013 -915.007954618320 -0.000000117538 -915.007954663506 -0.000000045186 -915.007954665832 -0.000000002326 -915.007954665877 -0.000000000044 -915.007954665928 -0.000000000052 -915.007954665905 0.000000000023 -915.007954666 19 9.104734125561e+02 -5.103484991857e+03 1.792129260892e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295789. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 1.25D+03 2.81D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 2.70D+02 4.40D+00. 105 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 1.00D+00 1.14D-01. 105 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 1.04D-03 2.67D-03. 88 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.73D-07 3.55D-05. 14 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.16D-11 3.31D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 3.18D-15 4.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 525 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 366.724 13.293 246.378 -12.166 9.999 96.533 687.426 13.438 568.676 -39.635 33.720 164.699 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2880.400S 2017-08-28T20:23:32.000+02:00 -18.80100 -18.72953 -14.03889 -14.01294 -10.00038 -9.97643 -9.95260 -9.94066 -9.92779 -9.92559 -9.92196 -9.91927 -9.91898 -9.91818 -9.91709 -9.91616 -9.91450 -9.91128 -9.91105 -9.89558 -9.89506 -0.97840 -0.94264 -0.85992 -0.84638 -0.78900 -0.78366 -0.74173 -0.70389 -0.69139 -0.68434 -0.67658 -0.65229 -0.59564 -0.58422 -0.57183 -0.55803 -0.54521 -0.52770 -0.50897 -0.49618 -0.48451 -0.47631 -0.46565 -0.44491 -0.43276 -0.41138 -0.40489 -0.40085 -0.39481 -0.39394 -0.38267 -0.37725 -0.37174 -0.36522 -0.35845 -0.34529 -0.34249 -0.32996 -0.32860 -0.32203 -0.31677 -0.30804 -0.30077 -0.29534 -0.27867 -0.23736 -0.23579 -0.23151 -0.22802 -0.20519 -0.19910 -0.15636 -0.07618 -0.06229 -0.04795 -0.03705 -0.00551 0.02295 0.02607 0.04350 0.04605 0.05697 0.08786 0.09273 0.09893 0.10788 0.12340 0.12910 0.13204 0.13473 0.14448 0.15356 0.15992 0.16440 0.17137 0.17676 0.17827 0.18850 0.19579 0.20638 0.21223 0.22936 0.23058 0.23983 0.24673 0.25113 0.25400 0.26259 0.26577 0.27000 0.27585 0.28150 0.28372 0.29314 0.30131 0.30724 0.31666 0.32674 0.33019 0.33647 0.34271 0.34646 0.35189 0.35489 0.35674 0.35918 0.36171 0.36630 0.37372 0.37719 0.38210 0.38576 0.39407 0.39727 0.40175 0.40420 0.40910 0.41278 0.41724 0.42112 0.42818 0.43071 0.43573 0.44330 0.45930 0.46148 0.47368 0.48199 0.48648 0.50068 0.50239 0.50658 0.52827 0.53382 0.55417 0.56719 0.57268 0.59353 0.60379 0.61456 0.61824 0.62029 0.62798 0.63750 0.64727 0.65786 0.66792 0.69077 0.70324 0.71764 0.72021 0.73971 0.75506 0.76443 0.79173 0.80212 0.81274 0.84607 0.85220 0.87437 0.89365 0.91247 0.92049 0.93861 0.94487 0.94766 0.95084 0.96476 0.98291 0.99129 1.00128 1.02210 1.02908 1.03928 1.04859 1.07847 1.10033 1.11515 1.14427 1.16025 1.16682 1.17564 1.20185 1.20634 1.25024 1.26700 1.27974 1.31327 1.34776 1.39238 1.41605 1.45007 1.48307 1.51026 1.71353 1.71920 22.24442 22.31203 22.47527 22.49814 22.54620 22.56239 22.58543 22.60636 22.61838 22.65600 22.66868 22.67750 22.70090 22.72529 22.76580 22.77335 22.80292 31.48650 31.52328 41.51058 41.57004 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.429134 -0.268415 -0.475623 -0.691985 0.254393 0.294911 0.307033 0.320234 -0.560962 -0.375697 -0.346052 -0.487502 0.272268 -0.408685 0.122364 0.245852 -0.349673 -0.365534 -0.223919 -0.239718 -0.229826 0.191162 0.301329 0.199235 0.217896 0.306141 0.254818 0.314099 0.310335 0.274536 0.219986 0.232138 0.228713 0.353022 0.232260 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 N N C C C C C C C C C C C C C C C C C -0.076112 -0.268415 -0.169483 -0.067551 0.254393 0.294911 0.307033 0.320234 -0.369800 -0.074367 -0.146817 -0.269606 0.272268 -0.153867 0.122364 0.245852 -0.075137 -0.145548 0.008219 -0.011005 0.002434 0.00000 -5.94251708e-01 9.02396609e-01 2.99295262e-01 3.66723684e+02 1.32927385e+01 2.46378287e+02 -1.21660835e+01 9.99944668e+00 9.65330515e+01 -6.4943 -0.0007 -0.0005 0.0006 1.0602 6.1656 16.7428 34.5753 49.5347 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6534 34.5266 49.5249 69.9755 84.8698 111.1121 150.2624 154.1321 203.2803 232.4627 268.0935 277.6127 295.8659 312.5357 359.8139 367.1663 374.8726 387.9661 403.7916 415.0881 420.5438 448.0416 461.8455 501.1053 515.2462 523.1703 565.2733 599.2757 614.4506 623.8116 656.5679 664.4442 681.6803 692.0563 703.0911 720.0678 749.5996 769.3571 788.8566 808.2973 817.4041 830.4901 853.3199 871.7666 915.5234 931.6728 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