Gaussian 09 GINC-KIMIK2079 CBGUSER 000205601 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 198.15589999999992 0 1 AuxInfo=1/0/N:9,12,16,5,7,4,14,15,10,11,13,8,3,6,2,1/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.1/rA:37O1NCCCC3CC3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s3;s2;s6;s5;s8;s8;s7;;s10s13;s11s13;s13;s3;s4;s4;s5;s5;s2;s7;s7;s9;s9;s9;s10;s11;s12;s12;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11822.inp" -scrdir="/scratch/" chk=000205601.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000205601 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 16 14 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 1 1 1 1 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 15 16 16 16 6 3 7 22 4 6 17 5 18 19 9 20 21 8 12 23 24 10 11 25 26 27 14 28 15 29 30 31 32 14 15 16 33 34 35 36 37 1.2109 1.4898 1.4976 1.0281 1.5411 1.5484 1.1211 1.5337 1.1112 1.1065 1.5267 1.1075 1.1089 1.4901 1.527 1.113 1.1136 1.402 1.4035 1.0969 1.0959 1.0955 1.3952 1.0941 1.3944 1.092 1.0991 1.0959 1.0958 1.405 1.4054 1.4935 1.0878 1.0878 1.0984 1.1011 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 3 3 7 2 2 2 4 4 6 3 3 3 5 5 18 4 4 4 9 9 20 1 1 3 2 2 2 12 12 23 6 6 10 5 5 5 25 25 26 8 8 14 8 8 15 7 7 7 30 30 31 14 14 15 10 10 13 11 11 13 13 13 13 35 35 36 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 7 22 22 4 6 17 6 17 17 5 18 19 18 19 19 9 20 21 20 21 21 3 8 8 12 23 24 23 24 24 10 11 11 25 26 27 26 27 27 14 28 28 15 29 29 30 31 32 31 32 32 15 16 16 13 33 33 13 34 34 35 36 37 36 37 37 112.8505 109.8418 110.2501 114.8892 104.6545 108.5024 109.9441 109.2896 109.3892 111.7883 109.5787 109.8796 109.6606 109.8769 105.8846 111.5529 110.1443 109.6916 109.7183 109.537 106.0451 121.2066 122.3896 116.3918 109.7424 112.9473 107.292 109.9768 110.0478 106.7411 121.0878 119.1083 119.7793 111.4935 111.1538 111.8071 107.2792 107.4039 107.4696 120.0746 119.8323 120.0848 120.1973 119.5073 120.2945 111.2524 112.2152 110.9814 107.2111 107.408 107.5387 119.5598 120.272 120.1611 120.2538 119.7329 120.0126 120.1179 119.8294 120.0499 112.3904 110.5347 112.5035 107.0469 106.9921 107.0578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 22 22 22 3 3 3 22 22 22 2 2 2 6 6 6 17 17 17 2 2 4 4 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 1 1 3 3 2 2 2 23 23 23 24 24 24 6 6 11 11 6 6 10 10 8 8 28 28 8 8 29 29 15 15 16 16 14 14 16 16 14 14 14 15 15 15 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 3 3 3 3 3 3 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 16 4 6 17 4 6 17 12 23 24 12 23 24 5 18 19 5 18 19 5 18 19 1 8 1 8 1 8 9 20 21 9 20 21 9 20 21 25 26 27 25 26 27 25 26 27 10 11 10 11 30 31 32 30 31 32 30 31 32 14 28 14 28 15 29 15 29 13 33 13 33 13 34 13 34 10 33 10 33 11 34 11 34 35 36 37 35 36 37 72.8376 -166.4991 -49.7966 -50.6229 70.0405 -173.2571 -168.8873 -45.7863 71.563 -45.6532 77.4477 -165.2029 -165.8691 72.3455 -43.5996 76.4182 -45.3671 -161.3123 -43.6591 -165.4445 78.6103 -86.9719 94.2616 36.922 -141.8444 156.939 -21.8275 179.7655 57.6732 -58.6843 -58.4963 179.4115 63.0539 57.4945 -64.5978 179.0447 60.0146 179.6623 -60.2368 -177.6479 -58.0003 62.1007 -61.6252 58.0225 178.1234 138.8696 -39.3208 -42.3799 139.4297 -52.499 67.6187 -172.0336 -177.3338 -57.216 63.1317 65.3496 -174.5327 -54.185 -179.1964 -0.2489 -1.0179 177.9295 179.7911 0.1237 1.5766 -178.0909 -0.1006 179.5901 -179.0454 0.6453 -1.0128 179.5868 178.652 -0.7484 0.6654 -179.0245 179.6936 0.0037 -0.108 179.2911 -179.1373 0.2618 149.2471 -91.2225 28.397 -31.7306 87.7998 -152.5807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 222 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 37 37 37 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= 9591 NPrTT= 47985 LenC2= 8650 LenP2D= 27848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.30D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00265 0.00326 0.00345 0.00404 0.00412 0.00505 0.00627 0.00852 0.01540 0.01631 0.01757 0.02024 0.02067 0.02082 0.02095 0.02100 0.02111 0.02132 0.03454 0.03557 0.03683 0.04202 0.04479 0.04734 0.04807 0.04869 0.05475 0.05495 0.05573 0.05580 0.05612 0.06851 0.07142 0.07297 0.08299 0.08404 0.08934 0.12189 0.12258 0.12364 0.12637 0.15090 0.15514 0.15722 0.15999 0.16000 0.16000 0.16000 0.16000 0.16008 0.16017 0.16021 0.16062 0.16159 0.17291 0.18519 0.21623 0.21872 0.21984 0.22256 0.22655 0.22692 0.23904 0.24002 0.24988 0.25080 0.26265 0.28006 0.28707 0.29277 0.29732 0.30036 0.31555 0.32205 0.32265 0.32489 0.32619 0.32802 0.32865 0.33068 0.33212 0.33574 0.33806 0.33868 0.33883 0.33955 0.34057 0.34139 0.34144 0.34215 0.34226 0.34479 0.34584 0.35058 0.35074 0.37140 0.41451 0.41645 0.43147 0.44959 0.45188 0.45452 0.48059 0.79387 RFO step: Lambda=-6.73085965D-08. 1 2 0.00117419 0.00000069 0.00000051 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 2.39702 2.80667 2.79286 1.94413 2.92761 2.93599 2.09552 2.92195 2.09256 2.09609 2.91745 2.09809 2.09205 2.83057 2.90764 2.11166 2.09582 2.68484 2.68675 2.09000 2.08937 2.09157 2.66225 2.06722 2.65871 2.06981 2.08625 2.09171 2.08799 2.68431 2.68550 2.86739 2.07266 2.07278 2.08663 2.09340 2.08632 2.04598 1.95162 1.96856 2.01299 1.84049 1.86290 1.95138 1.89676 1.89433 1.98187 1.89334 1.89529 1.90452 1.90707 1.87907 1.96314 1.91035 1.90548 1.91105 1.90778 1.86336 2.08905 2.10812 2.08579 1.93026 1.97412 1.88270 1.90645 1.91115 1.85697 2.14694 2.06723 2.06897 1.93278 1.94598 1.93950 1.88141 1.87966 1.88186 2.10263 2.09040 2.08955 2.10707 2.06082 2.11528 1.92706 1.93811 1.93361 1.88528 1.89910 1.87912 2.06141 2.11061 2.11094 2.11493 2.08775 2.08049 2.11131 2.08945 2.08242 1.94707 1.93403 1.94799 1.87071 1.88867 1.87189 1.30763 -2.81365 -0.80107 -1.00444 1.15746 -3.11314 3.10234 -1.03613 1.01272 -0.87643 1.26829 -2.96604 -2.93775 1.22492 -0.81258 1.24302 -0.87750 -2.91500 -0.84755 -2.96807 1.27762 -1.75205 1.36733 0.44830 -2.71551 2.54029 -0.62351 3.11353 0.98507 -1.04878 -1.05540 3.09933 1.06548 0.99494 -1.13353 3.11582 1.04260 3.13745 -1.04576 -3.11252 -1.01767 1.08230 -1.07696 1.01789 3.11786 2.97350 -0.17862 -0.14563 2.98543 -1.00564 1.08510 -3.11077 3.09396 -1.09849 0.98883 1.06678 -3.12566 -1.03835 3.12533 -0.05383 -0.00572 3.09830 -3.12154 0.01482 0.01000 -3.13682 0.00040 3.13624 -3.10363 0.03221 -0.00903 3.13063 3.13796 -0.00557 0.00079 -3.13508 3.12028 -0.01559 0.00350 -3.13616 -3.11598 0.02754 2.61100 -1.58929 0.49570 -0.55333 1.52957 -2.66862 0.00007 0.00003 0.00001 0.00000 -0.00004 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00006 0.00000 -0.00003 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 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 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00015 0.00021 -0.00008 0.00013 -0.00005 -0.00020 0.00004 0.00000 0.00014 -0.00001 0.00003 -0.00003 0.00002 0.00001 0.00004 -0.00005 0.00001 0.00004 -0.00002 -0.00002 -0.00006 -0.00009 -0.00007 0.00006 0.00012 0.00007 -0.00041 -0.00029 -0.00069 0.00011 0.00023 -0.00017 0.00094 0.00084 0.00096 0.00056 0.00046 0.00057 -0.00035 -0.00005 -0.00015 -0.00083 -0.00054 -0.00063 -0.00025 0.00004 -0.00005 -0.00089 -0.00059 -0.00073 -0.00043 -0.00083 -0.00053 0.00033 0.00034 0.00036 0.00002 0.00003 0.00005 0.00017 0.00018 0.00020 -0.00024 -0.00022 -0.00023 -0.00032 -0.00030 -0.00030 -0.00022 -0.00020 -0.00021 -0.00016 -0.00028 -0.00047 -0.00058 0.00137 0.00144 0.00151 0.00152 0.00160 0.00167 0.00134 0.00142 0.00149 -0.00004 -0.00020 0.00007 -0.00009 0.00015 0.00005 0.00004 -0.00006 -0.00006 -0.00009 0.00011 0.00008 -0.00018 -0.00026 -0.00007 -0.00016 -0.00007 -0.00004 -0.00008 -0.00005 0.00019 0.00028 0.00020 0.00028 -0.00012 -0.00015 -0.00018 -0.00013 -0.00016 -0.00018 2.39709 2.80674 2.79293 1.94413 2.92747 2.93611 2.09559 2.92195 2.09253 2.09608 2.91745 2.09808 2.09206 2.83069 2.90769 2.11164 2.09581 2.68484 2.68670 2.08999 2.08935 2.09156 2.66227 2.06718 2.65875 2.06976 2.08626 2.09168 2.08797 2.68427 2.68551 2.86747 2.07270 2.07279 2.08660 2.09337 2.08628 2.04570 1.95170 1.96835 2.01292 1.84099 1.86285 1.95122 1.89704 1.89379 1.98185 1.89318 1.89534 1.90439 1.90721 1.87919 1.96316 1.91026 1.90543 1.91108 1.90782 1.86341 2.08915 2.10805 2.08577 1.93013 1.97405 1.88272 1.90649 1.91119 1.85709 2.14689 2.06719 2.06906 1.93277 1.94591 1.93949 1.88147 1.87966 1.88190 2.10256 2.09025 2.08976 2.10699 2.06095 2.11523 1.92686 1.93815 1.93361 1.88542 1.89909 1.87915 2.06139 2.11063 2.11095 2.11498 2.08770 2.08050 2.11135 2.08944 2.08239 1.94701 1.93394 1.94791 1.87076 1.88879 1.87196 1.30722 -2.81394 -0.80176 -1.00433 1.15770 -3.11331 3.10328 -1.03528 1.01368 -0.87587 1.26875 -2.96547 -2.93809 1.22487 -0.81272 1.24218 -0.87803 -2.91563 -0.84781 -2.96803 1.27756 -1.75294 1.36674 0.44756 -2.71594 2.53946 -0.62405 3.11386 0.98541 -1.04842 -1.05538 3.09935 1.06553 0.99511 -1.13334 3.11602 1.04236 3.13723 -1.04599 -3.11284 -1.01797 1.08200 -1.07718 1.01769 3.11765 2.97334 -0.17890 -0.14610 2.98485 -1.00427 1.08654 -3.10926 3.09548 -1.09689 0.99050 1.06812 -3.12425 -1.03686 3.12529 -0.05403 -0.00565 3.09821 -3.12139 0.01487 0.01004 -3.13688 0.00034 3.13615 -3.10353 0.03228 -0.00921 3.13036 3.13789 -0.00573 0.00071 -3.13512 3.12020 -0.01563 0.00369 -3.13588 -3.11579 0.02782 2.61088 -1.58944 0.49553 -0.55345 1.52941 -2.66880 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000012 0.005212 0.001174 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.395672e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 15 16 16 16 6 3 7 22 4 6 17 5 18 19 9 20 21 8 12 23 24 10 11 25 26 27 14 28 15 29 30 31 32 14 15 16 33 34 35 36 37 1.2684 1.4852 1.4779 1.0288 1.5492 1.5537 1.1089 1.5462 1.1073 1.1092 1.5438 1.1103 1.1071 1.4979 1.5387 1.1174 1.1091 1.4208 1.4218 1.106 1.1056 1.1068 1.4088 1.0939 1.4069 1.0953 1.104 1.1069 1.1049 1.4205 1.4211 1.5174 1.0968 1.0969 1.1042 1.1078 1.104 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 3 3 7 2 2 2 4 4 6 3 3 3 5 5 18 4 4 4 9 9 20 1 1 3 2 2 2 12 12 23 6 6 10 5 5 5 25 25 26 8 8 14 8 8 15 7 7 7 30 30 31 14 14 15 10 10 13 11 11 13 13 13 13 35 35 36 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 7 22 22 4 6 17 6 17 17 5 18 19 18 19 19 9 20 21 20 21 21 3 8 8 12 23 24 23 24 24 10 11 11 25 26 27 26 27 27 14 28 28 15 29 29 30 31 32 31 32 32 15 16 16 13 33 33 13 34 34 35 36 37 36 37 37 117.2258 111.8195 112.7903 115.3358 105.4522 106.7361 111.8057 108.6761 108.537 113.5527 108.4805 108.5918 109.1209 109.2673 107.6625 112.4796 109.4549 109.1757 109.4952 109.3079 106.7625 119.694 120.7866 119.5069 110.5955 113.1088 107.8708 109.2317 109.5009 106.3964 123.0103 118.4437 118.5433 110.7403 111.4962 111.1253 107.7969 107.6966 107.8228 120.4718 119.7709 119.7224 120.7262 118.0764 121.1967 110.4125 111.0453 110.7875 108.0186 108.8103 107.6658 118.1104 120.9293 120.948 121.1768 119.619 119.2034 120.9693 119.7168 119.3138 111.5587 110.8119 111.6113 107.1836 108.2129 107.2515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 22 22 22 3 3 3 22 22 22 2 2 2 6 6 6 17 17 17 2 2 4 4 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 1 1 3 3 2 2 2 23 23 23 24 24 24 6 6 11 11 6 6 10 10 8 8 28 28 8 8 29 29 15 15 16 16 14 14 16 16 14 14 14 15 15 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 3 3 3 3 3 3 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 4 6 17 4 6 17 12 23 24 12 23 24 5 18 19 5 18 19 5 18 19 1 8 1 8 1 8 9 20 21 9 20 21 9 20 21 25 26 27 25 26 27 25 26 27 10 11 10 11 30 31 32 30 31 32 30 31 32 14 28 14 28 15 29 15 29 13 33 13 33 13 34 13 34 10 33 10 33 11 34 11 34 35 36 37 35 36 74.9216 -161.2104 -45.8981 -57.5502 66.3178 -178.3699 177.751 -59.3657 58.0248 -50.2156 72.6677 -169.9418 -168.3206 70.1829 -46.5572 71.2197 -50.2769 -167.017 -48.5613 -170.0578 73.2021 -100.3851 78.3422 25.6854 -155.5873 145.5481 -35.7246 178.3921 56.4402 -60.0905 -60.4697 177.5784 61.0477 57.0057 -64.9462 178.5231 59.7368 179.7627 -59.9176 -178.3341 -58.3082 62.0114 -61.7052 58.3207 178.6404 170.3689 -10.2344 -8.3442 171.0526 -57.619 62.1716 -178.234 177.2707 -62.9387 56.6558 61.122 -179.0874 -59.4929 179.0684 -3.0844 -0.3277 177.5194 -178.8511 0.8491 0.573 -179.7267 0.0231 179.6935 -177.8251 1.8453 -0.5174 179.3717 179.7919 -0.319 0.045 -179.6267 178.7786 -0.8931 0.2008 -179.6888 -178.5326 1.5779 149.5992 -91.0597 28.4017 -31.7032 87.6378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 198.15589999999992 AuxInfo=1/0/N:9,12,16,5,7,4,14,15,10,11,13,8,3,6,2,1/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.1/rA:37O1NCCCC3CC3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s3;s2;s6;s5;s8;s8;s7;;s10s13;s11s13;s13;s3;s4;s4;s5;s5;s2;s7;s7;s9;s9;s9;s10;s11;s12;s12;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.083642 0.000000 2.409741 1.489815 0.000000 2.840822 2.554788 1.541061 0.000000 3.507382 3.883399 2.545955 1.533748 0.000000 1.210916 2.405064 1.548409 2.529884 3.183567 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7.206218 8.946377 2.582417 1.789373 0.000000 4.053392 4.137803 2.809925 2.183362 1.110261 3.592457 4.553654 4.484775 2.181790 4.864360 5.463588 6.084760 6.817765 6.051341 6.538990 8.200692 2.500939 3.093835 2.543934 0.000000 2.820187 4.266829 2.832801 2.177371 1.107064 2.874150 5.172690 3.928723 2.176990 4.797954 4.573573 6.592549 6.432833 5.979496 5.799108 7.867836 3.043137 2.508678 3.091657 1.779675 0.000000 3.129391 1.028790 2.097654 2.800250 4.280099 2.685376 2.102518 3.628648 5.316204 3.976874 4.767453 2.659124 6.127099 5.272110 5.891270 7.549535 2.974932 2.727683 2.979590 4.719322 4.569955 0.000000 5.031738 2.174688 2.855926 3.043590 4.298976 4.301690 1.117444 5.165526 5.089914 5.016143 6.542140 2.179179 7.465969 6.282038 7.553700 8.816491 3.012110 3.592164 2.336897 4.306993 5.091023 2.595061 0.000000 5.063629 2.102435 2.760555 3.673003 4.703956 3.998365 1.109059 4.350757 5.859174 3.765847 5.763519 2.176414 6.165423 4.856026 6.524899 7.398160 2.424732 4.423543 3.368746 4.431094 5.291061 2.983182 1.782797 0.000000 4.337915 5.336854 4.284295 2.829471 2.194538 4.737290 5.972857 6.099636 1.105982 6.978007 6.792940 7.265321 8.812783 8.280285 8.123130 10.289217 4.758511 2.620055 3.139996 3.105979 2.536550 5.319710 5.460054 6.388289 0.000000 5.156625 6.056428 4.785672 3.534383 2.203840 5.286496 6.553530 6.405461 1.105649 7.113632 7.089538 8.004137 8.845986 8.299707 8.276059 10.238553 4.864417 3.822366 3.807589 2.530340 2.525950 6.316448 6.057216 6.680767 1.786941 0.000000 5.232913 5.239092 4.275387 2.837148 2.200042 5.213231 5.447812 6.481732 1.106811 7.033281 7.432360 6.809864 9.108725 8.342473 8.678312 10.557417 4.437736 3.187524 2.600661 2.549185 3.105606 5.452841 4.736834 5.699445 1.786737 1.787905 0.000000 4.045525 2.705296 2.680266 4.179383 4.826901 2.797421 3.229933 2.181432 6.334353 1.093926 3.437753 4.066046 3.450271 2.170155 3.913242 4.725295 2.199092 4.827463 4.595138 4.561636 4.840678 3.562591 4.131714 2.727473 6.822438 6.952130 6.635469 0.000000 2.480379 4.898738 4.213489 5.041139 5.213646 2.673845 6.292386 2.164934 6.464063 3.427540 1.095294 7.125832 3.459156 3.909883 2.185296 4.740776 4.583260 4.945348 6.082213 5.594910 4.389718 4.983562 6.935326 6.405551 6.438126 6.860130 7.324095 4.332243 0.000000 5.692202 2.724413 4.126516 5.183303 6.538004 4.837196 2.184303 5.006632 7.671740 4.470936 6.204814 1.103997 6.471424 5.317181 6.838728 7.567072 4.303651 5.485985 4.997258 6.562378 6.953438 2.938704 3.101105 2.526028 7.918237 8.620552 7.580886 3.699421 6.822831 0.000000 5.647943 2.771077 4.187030 4.756202 6.254732 5.079470 2.194503 5.718566 7.104352 5.560082 6.920602 1.106883 7.712294 6.640433 7.814165 8.951185 4.663293 4.831855 4.372112 6.486045 6.800515 2.522021 2.549133 3.104705 7.188451 8.150967 6.892931 4.828484 7.306414 1.788852 0.000000 6.658014 3.441467 4.701371 5.363141 6.683043 5.823286 2.189756 6.252856 7.580853 5.721157 7.574568 1.104918 7.931749 6.668517 8.310975 9.056509 4.769400 5.769418 4.809680 6.621063 7.347479 3.699334 2.503379 2.521561 7.902777 8.543907 7.232913 4.770531 8.148185 1.796186 1.785585 0.000000 5.829059 5.099358 5.082747 6.563846 6.977100 4.733621 5.543797 3.446717 8.515801 2.171419 3.911539 6.031596 2.177395 1.096807 3.432139 2.757133 4.548810 7.165723 7.058148 6.600483 6.770725 5.831542 6.512257 4.907405 9.032861 8.970112 8.915613 2.493435 5.006635 5.339192 6.842714 6.607371 0.000000 4.891927 6.548570 6.052751 7.165536 7.274339 4.678986 7.754838 3.449115 8.638045 3.916628 2.170837 8.415822 2.179213 3.432839 1.096865 2.760246 6.091010 7.266708 8.127368 7.377064 6.479984 6.807765 8.587584 7.609928 8.770812 8.924974 9.464821 5.010099 2.518050 7.842666 8.780607 9.355352 4.340772 0.000000 6.938395 7.798290 7.424795 8.716034 8.784314 6.364804 8.700636 4.902591 10.243608 4.609693 4.114951 9.264205 2.180121 3.425976 2.730129 1.104196 7.132965 9.060800 9.539250 8.595842 8.127518 8.278608 9.624411 8.271923 10.585780 10.470444 10.961405 5.556113 4.836172 8.546777 9.853502 10.030059 3.745598 2.529667 0.000000 7.011767 7.328388 7.301024 8.738096 9.107683 6.347369 8.130895 4.875412 10.620595 4.354977 4.333775 8.415229 2.173477 3.094959 3.071257 1.107781 7.086904 9.047187 9.460686 8.963551 8.586102 7.748254 9.157585 7.752695 10.926536 11.016335 11.237019 5.178177 5.173985 7.558709 8.983760 9.150577 3.206595 3.171278 1.780220 0.000000 7.228988 7.331529 7.119917 8.522504 8.696265 6.381172 7.967377 4.901748 10.213896 4.107632 4.614552 8.449428 2.180652 2.716999 3.437187 1.104032 6.648547 9.028034 9.185093 8.347580 8.237622 7.954589 8.924522 7.378644 10.685535 10.503252 10.781671 4.804869 5.576788 7.692489 9.182074 9.071309 2.504403 3.763880 1.788902 1.780866 0.000000 0.6622132 0.2783938 0.2188866 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= 197 197 198 198 198 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 9591 NPrTT= 47985 LenC2= 8621 LenP2D= 27683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.70D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 198 198 198 198 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -674.762276822789 -674.897472172038 -0.135195349249 -675.051526977557 -0.154054805519 -674.194653992272 0.856872985284 -675.030546414180 -0.835892421907 -675.133008330179 -0.102461915999 -675.133720854703 -0.000712524523 -675.133948864717 -0.000228010014 -675.133972032521 -0.000023167805 -675.133955801153 0.000016231368 -675.133955445255 0.000000355898 -675.133956068124 -0.000000622869 -675.133956082833 -0.000000014709 -675.133956109645 -0.000000026812 -675.133956110689 -0.000000001044 -675.133956110705 -0.000000000016 -675.133956110671 0.000000000035 -675.133956111 17 6.722258284500e+02 -3.724885442866e+03 1.300176622322e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 402653184 MDV= 192312969 LenX= 192312969 LenY= 192271724 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.73879523e-01 -9.37259623e-02 -1.11695577e+00 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 8 7 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 1 1 1 1 1 1 1 0.024091198 -0.002075927 0.073920644 0.005438956 -0.002846649 -0.013317965 0.000683738 -0.000127872 -0.000518742 0.001943847 0.002163257 0.000502659 -0.001772560 -0.001238736 0.000877866 -0.021876103 -0.002291860 -0.070433333 -0.009841955 0.001235409 0.002590607 0.007093101 0.002531699 0.004847721 0.000265396 -0.006019181 0.001502958 0.005999476 0.006290305 -0.011086406 0.002069492 -0.004754116 0.010146870 -0.001581471 0.003564256 -0.003286617 -0.006829946 -0.001753684 -0.002956990 0.000137901 0.001915886 -0.001721116 -0.000747346 -0.001917330 0.002006948 -0.012187788 -0.000300895 -0.002730875 0.003343963 0.005720753 0.006890182 -0.003123873 0.000047367 -0.001019384 0.000258003 -0.000834557 -0.002587991 -0.000046107 0.000673860 -0.001460283 0.000307847 0.000320392 0.000323379 0.000356290 0.001559794 0.003989466 0.001106931 -0.000307570 0.000322456 0.002556250 0.000604062 0.002041702 0.001130964 0.001850210 0.005617333 -0.000598055 -0.006774473 -0.000516444 0.004864023 0.002301342 -0.004745599 0.002042752 0.000162358 0.000836934 0.002082382 -0.000953398 0.001710954 -0.004284234 0.000727293 0.000734613 0.005241579 -0.000613546 0.005005457 0.003115558 0.000848840 -0.005386965 -0.002935740 0.002863454 -0.004130639 -0.004194747 -0.003632827 0.001933208 -0.001052103 -0.003618908 0.001931237 -0.003341044 0.002735971 0.001995361 0.000283423 0.001945019 -0.003829205 0.073920644 0.010847580 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -675.145689785479 -675.145701335753 -0.000011550274 -675.145701173288 0.000000162466 -675.145701390065 -0.000000216777 -675.145701409020 -0.000000018955 -675.145701412596 -0.000000003576 -675.145701412742 -0.000000000146 -675.145701412770 -0.000000000028 -675.145701412764 0.000000000006 -675.145701413 9 6.715640860576e+02 -3.702621666962e+03 1.289507572909e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 402653184 MDV= 192312969 LenX= 192312969 LenY= 192271724 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= 20503 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13253 0.85915 0.97484 0.86765 1.32531 0.96219 1.07875 0.43357 0.35188 0.23414 1.15931 0.83105 0.82640 0.76464 1.18632 0.93873 0.92732 0.43281 0.15076 0.09706 1.17436 0.81397 0.72700 0.61919 0.88319 0.79385 0.91824 0.10301 -0.00611 0.15914 1.17430 0.81415 0.72224 0.64194 0.86960 0.86164 0.92815 0.13392 0.07956 0.17740 1.17430 0.81429 0.72418 0.60910 0.88309 0.85514 0.91531 0.12253 0.07522 0.18030 1.17466 0.81361 0.79038 0.38801 0.92946 0.65997 0.85468 0.05876 0.19588 0.05691 1.17435 0.81433 0.73339 0.60555 0.91233 0.88016 0.82949 0.19339 0.06804 0.11388 1.17436 0.81385 0.75315 0.47489 0.90063 0.80706 0.89950 -0.09631 0.15446 -0.18864 1.17426 0.81436 0.72489 0.68779 0.87700 0.90619 0.91600 0.16015 0.20659 0.23105 1.17440 0.81393 0.75540 0.57112 0.93849 0.76673 0.89937 0.06525 0.20901 0.14066 1.17440 0.81398 0.75481 0.55561 0.92157 0.76180 0.92035 0.04834 0.21780 0.18899 1.17425 0.81434 0.72510 0.68691 0.92887 0.86051 0.91773 0.22803 0.12397 0.22959 1.17446 0.81402 0.76184 0.39393 0.90478 0.75909 0.89314 -0.12096 0.14522 -0.16481 1.17438 0.81402 0.74939 0.55611 0.91632 0.79112 0.90782 0.06443 0.24474 0.18834 1.17439 0.81404 0.74980 0.56334 0.92959 0.78882 0.89609 0.13356 0.22762 0.10975 1.17419 0.81432 0.72358 0.73132 0.87492 0.92668 0.93108 0.15296 0.23444 0.24397 0.51519 0.27608 0.50910 0.27200 0.51338 0.29419 0.51422 0.30179 0.51387 0.25902 0.50242 0.23749 0.51463 0.29426 0.51643 0.28344 0.51056 0.27185 0.51140 0.27345 0.51113 0.28461 0.51661 0.22658 0.51075 0.21717 0.50866 0.25940 0.51020 0.28182 0.50969 0.27758 0.51613 0.25359 0.51578 0.25160 0.50945 0.26259 0.50575 0.25462 0.50998 0.26324 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 36 37 O N 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 H H H H H H H -0.220028 -0.314396 -0.185829 -0.402899 -0.353476 0.077681 -0.324910 0.307058 -0.698281 -0.334360 -0.357642 -0.689309 0.439280 -0.406679 -0.387001 -0.807468 0.208729 0.218898 0.192437 0.183993 0.227113 0.260085 0.191105 0.200131 0.217593 0.215142 0.204258 0.256807 0.272071 0.231942 0.207976 0.212727 0.230273 0.232612 0.227960 0.239630 0.226775 0.00000 -3.96054360e-01 3.82930710e-01 -1.12071431e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0067 0.9733 -2.8486 3.1741 -82.8344 -98.6179 -99.3500 2.6711 -2.8553 -1.0080 10.7664 -5.0172 -5.7492 2.6711 -2.8553 -1.0080 -50.1544 21.5425 -13.0664 13.9591 19.1430 1.8428 -7.0346 13.3476 1.2105 8.7172 -4439.3452 -1646.7883 -781.3334 228.0603 81.0608 216.4559 278.5734 81.2401 267.5274 -1073.1384 -879.7421 -396.4727 66.2223 28.3984 85.4251 0 -675.1457014 3.694E-9 1.76E-5 8.0045356,-3.730137,-4.2743985,1.9859109,-2.1228114,-0.7493901 C01 [X(C14H21N1O1)] -0.3960544 0.3829307 -1.1207143 @ 0.000008328 -0.000024158 0.000061946 0.000007982 0.000024456 0.000014325 0.000058194 0.000003758 0.000019662 -0.000003693 0.000027768 -0.000017573 -0.000006742 -0.000010151 0.000008668 -0.000009354 -0.000015318 -0.000071314 0.000017278 -0.000026761 -0.000026517 -0.000033911 -0.000005555 0.000014127 0.000010852 -0.000008652 0.000006365 -0.000005655 0.000006685 -0.000047910 0.000041287 0.000003853 0.000017294 0.000020149 0.000030153 0.000018489 0.000021967 0.000007352 0.000000145 -0.000006775 -0.000014824 0.000020137 -0.000007949 0.000006600 -0.000008512 -0.000046913 0.000003480 -0.000011763 -0.000041859 -0.000014550 -0.000006709 -0.000015815 -0.000007912 -0.000002820 -0.000001032 -0.000000029 -0.000002210 0.000001697 0.000009606 0.000003890 -0.000006715 -0.000000224 0.000005578 0.000004775 0.000016577 -0.000013200 -0.000006278 -0.000001389 0.000010862 0.000000763 0.000001542 -0.000002371 -0.000000519 0.000002121 -0.000003760 -0.000005970 0.000010423 0.000001146 -0.000005784 -0.000001805 0.000004291 0.000003739 -0.000001365 0.000025842 -0.000009521 0.000005330 -0.000006518 -0.000006510 -0.000012670 -0.000002421 0.000004649 -0.000007688 -0.000015001 -0.000010053 -0.000005960 0.000000284 0.000000522 0.000000247 -0.000004237 -0.000001858 -0.000005021 -0.000001383 0.000009951 0.000005711 -0.000000272 0.000010556 -0.000003884 0.000002029 0.000010216 0.000002253 0.000009412 198.15589999999992 AuxInfo=1/0/N:9,12,16,5,7,4,14,15,10,11,13,8,3,6,2,1/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.1/rA:37O1NCCCC3CC3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s3;s2;s6;s5;s8;s8;s7;;s10s13;s11s13;s13;s3;s4;s4;s5;s5;s2;s7;s7;s9;s9;s9;s10;s11;s12;s12;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000205601 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.15589999999992 0 1 AuxInfo=1/0/N:9,12,16,5,7,4,14,15,10,11,13,8,3,6,2,1/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.1/rA:37O1NCCCC3CC3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s3;s2;s6;s5;s8;s8;s7;;s10s13;s11s13;s13;s3;s4;s4;s5;s5;s2;s7;s7;s9;s9;s9;s10;s11;s12;s12;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28831.inp" -scrdir="/scratch/" chk=000205601-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 000205601 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 16 14 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 1 1 1 1 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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 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| 0.000210 0.000051 0.157062 0.028509 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.779086e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1066.4043234054 202 468 202 60 60 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 37 37 37 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 0 0 198.15589999999992 AuxInfo=1/0/N:9,12,16,5,7,4,14,15,10,11,13,8,3,6,2,1/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.1/rA:37O1NCCCC3CC3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s3;s2;s6;s5;s8;s8;s7;;s10s13;s11s13;s13;s3;s4;s4;s5;s5;s2;s7;s7;s9;s9;s9;s10;s11;s12;s12;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.236785 0.000000 2.444440 1.485224 0.000000 2.833752 2.564224 1.549226 0.000000 3.360648 3.923325 2.589469 1.546232 0.000000 1.268448 2.418544 1.553657 2.569462 3.209993 0.000000 4.661930 1.477917 2.529543 3.272164 4.568859 3.785239 0.000000 2.407813 3.196108 2.636265 3.924553 4.374451 1.497875 4.413551 0.000000 4.489122 5.123157 3.961739 2.569000 1.543846 4.605553 5.615025 5.859031 0.000000 3.701332 3.290681 3.046963 4.526065 5.030337 2.565332 4.127156 1.420755 6.568578 0.000000 2.836508 4.506870 3.921222 5.016814 5.268398 2.508731 5.793786 1.421770 6.664445 2.443432 0.000000 5.641685 2.480230 3.860425 4.638791 6.033939 4.851806 1.538655 5.313649 7.019539 4.921081 6.599708 0.000000 5.104479 5.622628 5.329996 6.701449 6.962852 4.361607 6.536251 2.864654 8.472022 2.464629 2.461030 7.130934 0.000000 4.861189 4.620534 4.452793 5.914708 6.302249 3.848580 5.336125 2.456281 7.844867 1.408802 2.814755 5.946009 1.420474 0.000000 4.241961 5.551520 5.089331 6.296126 6.491146 3.811569 6.706423 2.458647 7.922584 2.819778 1.406926 7.393871 1.421104 2.437117 0.000000 6.589940 7.037761 6.814034 8.199207 8.414019 5.878764 7.849266 4.381848 9.920286 3.855769 3.852979 8.326236 1.517357 2.556510 2.557290 0.000000 3.264049 2.093823 1.108904 2.174857 2.739183 2.176917 2.658225 2.751335 4.191163 2.742377 4.096634 4.089200 5.085520 4.063544 5.073722 6.499610 0.000000 2.505897 2.894698 2.171141 1.107332 2.176860 2.717479 3.803347 4.206377 2.811514 5.038976 5.121832 4.953602 7.067658 6.421513 6.485866 8.584567 3.076760 0.000000 3.867606 2.722130 2.173977 1.109205 2.180148 3.505981 2.914723 4.776997 2.786984 5.152758 5.977047 4.258944 7.473802 6.541722 7.206217 8.946376 2.582416 1.789373 0.000000 4.053392 4.137802 2.809925 2.183362 1.110261 3.592457 4.553654 4.484775 2.181791 4.864360 5.463588 6.084760 6.817764 6.051341 6.538989 8.200692 2.500939 3.093835 2.543934 0.000000 2.820186 4.266828 2.832801 2.177371 1.107063 2.874150 5.172690 3.928723 2.176990 4.797955 4.573574 6.592549 6.432833 5.979496 5.799108 7.867837 3.043137 2.508677 3.091657 1.779675 0.000000 3.129391 1.028790 2.097654 2.800250 4.280099 2.685376 2.102518 3.628648 5.316203 3.976874 4.767453 2.659123 6.127099 5.272111 5.891270 7.549536 2.974932 2.727683 2.979590 4.719322 4.569956 0.000000 5.031738 2.174688 2.855927 3.043590 4.298977 4.301690 1.117444 5.165526 5.089913 5.016144 6.542141 2.179178 7.465970 6.282038 7.553700 8.816492 3.012110 3.592165 2.336897 4.306993 5.091024 2.595061 0.000000 5.063630 2.102436 2.760556 3.673004 4.703957 3.998365 1.109059 4.350757 5.859174 3.765847 5.763519 2.176414 6.165423 4.856026 6.524899 7.398160 2.424733 4.423543 3.368746 4.431094 5.291062 2.983182 1.782797 0.000000 4.337915 5.336853 4.284294 2.829470 2.194538 4.737290 5.972857 6.099635 1.105982 6.978008 6.792940 7.265320 8.812783 8.280285 8.123130 10.289218 4.758511 2.620054 3.139995 3.105980 2.536550 5.319710 5.460054 6.388289 0.000000 5.156624 6.056428 4.785672 3.534383 2.203840 5.286496 6.553530 6.405461 1.105649 7.113633 7.089538 8.004137 8.845986 8.299707 8.276059 10.238553 4.864417 3.822366 3.807589 2.530340 2.525950 6.316448 6.057216 6.680767 1.786941 0.000000 5.232913 5.239092 4.275387 2.837149 2.200042 5.213231 5.447812 6.481732 1.106811 7.033282 7.432361 6.809864 9.108725 8.342473 8.678312 10.557417 4.437737 3.187525 2.600661 2.549186 3.105606 5.452841 4.736834 5.699446 1.786737 1.787905 0.000000 4.045525 2.705296 2.680266 4.179384 4.826901 2.797421 3.229933 2.181432 6.334352 1.093926 3.437753 4.066046 3.450271 2.170155 3.913242 4.725295 2.199092 4.827463 4.595138 4.561636 4.840678 3.562591 4.131714 2.727473 6.822438 6.952130 6.635470 0.000000 2.480379 4.898738 4.213489 5.041139 5.213646 2.673846 6.292387 2.164934 6.464062 3.427540 1.095295 7.125832 3.459156 3.909883 2.185296 4.740777 4.583260 4.945348 6.082213 5.594910 4.389718 4.983562 6.935327 6.405551 6.438127 6.860130 7.324095 4.332243 0.000000 5.692202 2.724414 4.126516 5.183303 6.538004 4.837196 2.184304 5.006632 7.671739 4.470937 6.204814 1.103998 6.471424 5.317181 6.838727 7.567072 4.303651 5.485986 4.997258 6.562378 6.953439 2.938703 3.101105 2.526028 7.918237 8.620552 7.580887 3.699422 6.822831 0.000000 5.647942 2.771077 4.187030 4.756202 6.254733 5.079470 2.194504 5.718565 7.104352 5.560082 6.920602 1.106883 7.712295 6.640433 7.814165 8.951185 4.663293 4.831855 4.372112 6.486046 6.800515 2.522021 2.549133 3.104705 7.188451 8.150967 6.892931 4.828484 7.306414 1.788852 0.000000 6.658014 3.441467 4.701372 5.363142 6.683044 5.823286 2.189757 6.252856 7.580853 5.721157 7.574568 1.104919 7.931749 6.668518 8.310974 9.056509 4.769400 5.769419 4.809681 6.621064 7.347480 3.699334 2.503379 2.521561 7.902777 8.543907 7.232914 4.770532 8.148185 1.796187 1.785586 0.000000 5.829059 5.099358 5.082747 6.563847 6.977101 4.733621 5.543798 3.446717 8.515801 2.171419 3.911538 6.031596 2.177395 1.096806 3.432139 2.757132 4.548810 7.165723 7.058148 6.600483 6.770726 5.831543 6.512258 4.907406 9.032861 8.970112 8.915613 2.493435 5.006635 5.339193 6.842715 6.607372 0.000000 4.891927 6.548570 6.052750 7.165536 7.274339 4.678986 7.754838 3.449115 8.638045 3.916627 2.170837 8.415821 2.179212 3.432839 1.096866 2.760246 6.091009 7.266708 8.127368 7.377064 6.479985 6.807766 8.587585 7.609928 8.770812 8.924974 9.464821 5.010098 2.518050 7.842665 8.780607 9.355352 4.340771 0.000000 6.938396 7.798290 7.424796 8.716035 8.784314 6.364805 8.700636 4.902592 10.243608 4.609693 4.114951 9.264206 2.180122 3.425976 2.730130 1.104196 7.132965 9.060800 9.539250 8.595842 8.127519 8.278608 9.624412 8.271923 10.585780 10.470444 10.961406 5.556113 4.836173 8.546777 9.853502 10.030060 3.745597 2.529667 0.000000 7.011767 7.328388 7.301023 8.738097 9.107682 6.347369 8.130895 4.875412 10.620595 4.354976 4.333775 8.415229 2.173477 3.094959 3.071257 1.107781 7.086903 9.047187 9.460686 8.963551 8.586102 7.748254 9.157585 7.752695 10.926536 11.016334 11.237019 5.178177 5.173985 7.558709 8.983760 9.150578 3.206594 3.171278 1.780220 0.000000 7.228988 7.331529 7.119916 8.522504 8.696265 6.381172 7.967376 4.901748 10.213895 4.107631 4.614552 8.449427 2.180652 2.716998 3.437186 1.104031 6.648546 9.028034 9.185093 8.347579 8.237622 7.954589 8.924522 7.378644 10.685535 10.503251 10.781671 4.804868 5.576788 7.692489 9.182074 9.071309 2.504402 3.763880 1.788902 1.780866 0.000000 C14H21NO 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 0 0 198.15589999999992 AuxInfo=1/0/N:9,12,16,5,7,4,14,15,10,11,13,8,3,6,2,1/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.1/rA:37O1NCCCC3CC3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s3;s2;s6;s5;s8;s8;s7;;s10s13;s11s13;s13;s3;s4;s4;s5;s5;s2;s7;s7;s9;s9;s9;s10;s11;s12;s12;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6622132 0.2783938 0.2188866 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= 9591 NPrTT= 47985 LenC2= 8621 LenP2D= 27683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.70D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 198 198 198 198 198 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -674.783043292390 -674.910840214901 -0.127796922511 -675.020400536376 -0.109560321475 -673.796721353896 1.223679182480 -674.991571364286 -1.194850010390 -675.141027604200 -0.149456239914 -675.144490550389 -0.003462946189 -675.145400721745 -0.000910171356 -675.145575420314 -0.000174698569 -675.145680241754 -0.000104821440 -675.145676395240 0.000003846514 -675.145680884077 -0.000004488837 -675.145680940373 -0.000000056296 -675.145680979559 -0.000000039186 -675.145680981948 -0.000000002389 -675.145680982062 -0.000000000114 -675.145680982095 -0.000000000033 -675.145680982057 0.000000000038 -675.145680982 18 6.715642162059e+02 -3.702622020088e+03 1.289507799495e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523168. IVT= 143800 IEndB= 143800 NGot= 939524096 MDV= 729183541 LenX= 729183541 LenY= 729142296 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= 20503 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214390184. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 8.52D-15 1.00D-09 XBig12= 4.08D+02 1.38D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 8.52D-15 1.00D-09 XBig12= 1.15D+02 2.26D+00. 111 vectors produced by pass 2 Test12= 8.52D-15 1.00D-09 XBig12= 3.03D-01 5.71D-02. 111 vectors produced by pass 3 Test12= 8.52D-15 1.00D-09 XBig12= 6.18D-05 8.85D-04. 55 vectors produced by pass 4 Test12= 8.52D-15 1.00D-09 XBig12= 5.62D-09 7.88D-06. 3 vectors produced by pass 5 Test12= 8.52D-15 1.00D-09 XBig12= 2.63D-13 3.56D-08. 1 vectors produced by pass 6 Test12= 8.52D-15 1.00D-09 XBig12= 2.80D-16 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 503 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.869 2.288 155.917 9.957 -19.839 123.335 360.773 -1.155 264.172 35.820 -74.394 239.649 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2309.600S 2017-11-15T19:15:57.000+01:00 -18.74730 -13.98369 -9.97917 -9.92985 -9.92486 -9.92412 -9.91331 -9.91122 -9.90754 -9.90681 -9.90647 -9.89777 -9.88712 -9.88412 -9.88182 -9.87498 -0.94177 -0.82528 -0.78287 -0.71526 -0.70784 -0.68005 -0.67617 -0.63928 -0.62666 -0.58205 -0.55108 -0.54921 -0.53720 -0.51594 -0.48755 -0.45762 -0.42235 -0.42099 -0.41555 -0.41110 -0.39597 -0.38656 -0.37845 -0.37470 -0.37389 -0.37001 -0.35603 -0.34558 -0.34185 -0.33244 -0.32512 -0.31794 -0.31276 -0.31139 -0.30801 -0.30062 -0.29497 -0.29217 -0.28132 -0.27301 -0.23010 -0.22183 -0.19932 -0.16816 -0.08868 -0.03993 -0.00396 0.06929 0.08068 0.08861 0.09515 0.09798 0.10179 0.10587 0.11649 0.12190 0.13306 0.13938 0.14687 0.15081 0.15446 0.15726 0.16048 0.16578 0.16977 0.17241 0.17902 0.18109 0.18461 0.18784 0.18963 0.19587 0.20196 0.21075 0.21249 0.22540 0.23023 0.23905 0.24338 0.24860 0.25062 0.25985 0.27094 0.27296 0.27906 0.28036 0.29301 0.30246 0.30785 0.31463 0.32415 0.32462 0.32929 0.33790 0.35300 0.35514 0.35867 0.36461 0.37346 0.38116 0.39148 0.39629 0.39874 0.40981 0.41420 0.42313 0.42950 0.43666 0.44536 0.45946 0.46851 0.47655 0.47790 0.49383 0.50811 0.52287 0.53042 0.56125 0.56766 0.59154 0.62310 0.63431 0.64867 0.66426 0.68235 0.68830 0.72966 0.73617 0.77642 0.79325 0.81512 0.83883 0.86119 0.88162 0.88377 0.89429 0.90468 0.93142 0.94325 0.95779 0.97500 0.98855 0.99795 1.01727 1.02846 1.03457 1.04829 1.05327 1.06559 1.07285 1.07957 1.08878 1.09078 1.10895 1.12209 1.13361 1.16943 1.18980 1.20583 1.22761 1.24027 1.25949 1.26914 1.30038 1.33598 1.37343 1.46249 1.48098 1.57194 1.71391 22.32744 22.50498 22.53318 22.54547 22.57336 22.58744 22.61928 22.63692 22.64420 22.66718 22.68697 22.70439 22.71989 22.78795 31.52438 41.56386 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 36 37 O N 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 H H H H H H H -0.220028 -0.314469 -0.185649 -0.402979 -0.353361 0.077657 -0.325015 0.307180 -0.698296 -0.334465 -0.357684 -0.689322 0.439197 -0.406692 -0.386916 -0.807450 0.208702 0.218891 0.192427 0.183959 0.227092 0.260104 0.191130 0.200174 0.217593 0.215139 0.204256 0.256847 0.272079 0.231962 0.207985 0.212734 0.230260 0.232603 0.227960 0.239627 0.226770 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 O N C C C C C C C C C C C C C C -0.220028 -0.054365 0.023052 0.008340 0.057690 0.077657 0.066289 0.307180 -0.061309 -0.077618 -0.085605 -0.036642 0.439197 -0.176432 -0.154314 -0.113093 0.00000 -4.05794934e-01 8.22979944e-01 -8.47104838e-01 2.23868728e+02 2.28800892e+00 1.55917458e+02 9.95744452e+00 -1.98392891e+01 1.23335229e+02 -15.7845 -13.7270 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