Gaussian 09 GINC-KIMIK2023 CBGUSER 000206067 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 238.17669999999987 0 1 AuxInfo=1/0/N:19,17,13,11,16,12,14,8,10,15,9,6,4,5,7,18,3,1,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38OO1NC3C3C3C3C3C3CCC3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5s6;s7;s5;s4;s7;s6;s9;s14;s12s15;s9;s1s2s10;s15;s8;s10;s10;s11;s11;s11;s12;s13;s13;s13;s14;s16;s17;s17;s17;s19;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29774.inp" -scrdir="/scratch/" chk=000206067.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000206067 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 16 16 14 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 1 1 1 1 1 15.9949146 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 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 0 0 2 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 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 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 R38 R39 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 17 17 17 19 19 19 18 38 18 4 6 7 5 11 8 10 8 13 9 12 20 14 17 18 21 22 23 24 25 16 26 27 28 29 15 30 16 19 31 32 33 34 35 36 37 1.379 0.9927 1.2096 1.4099 1.4151 1.4402 1.4002 1.4756 1.4315 1.484 1.3905 1.4774 1.4153 1.4025 1.0698 1.4 1.4904 1.5036 1.1146 1.1154 1.0983 1.1086 1.0999 1.3946 1.0909 1.0997 1.1004 1.1007 1.4038 1.0889 1.4036 1.4937 1.0879 1.1018 1.1034 1.0964 1.1001 1.0978 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 18 4 4 6 3 3 5 4 4 8 3 3 8 3 3 9 5 5 6 7 7 14 5 5 5 18 18 21 4 4 4 23 23 24 7 7 16 6 6 6 27 27 28 9 9 15 14 14 16 12 12 15 9 9 9 32 32 33 1 1 2 15 15 15 35 35 36 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 38 6 7 7 5 11 11 8 10 10 8 13 13 9 12 12 6 20 20 14 17 17 18 21 22 21 22 22 23 24 25 24 25 25 16 26 26 27 28 29 28 29 29 15 30 30 16 19 19 15 31 31 32 33 34 33 34 34 2 10 10 35 36 37 36 37 37 112.9491 109.0997 125.6126 125.2145 107.0559 123.6104 129.3336 108.2876 126.3054 125.4058 107.5222 122.3437 130.133 120.4136 118.8037 120.7824 108.032 125.4263 126.5416 118.4041 120.8026 120.7933 110.6654 110.5228 110.4398 108.7498 110.2426 106.1101 113.3108 110.322 111.2981 107.2565 107.2891 107.0749 119.9052 119.8017 120.293 111.1811 111.9899 111.557 107.3495 107.3015 107.2089 121.0783 119.4353 119.4864 119.7073 119.6702 120.6224 120.1225 119.6795 120.1979 111.3539 111.2436 113.1637 105.9529 107.4531 107.3002 119.1192 109.9424 130.9176 111.188 112.9049 111.3498 106.9821 107.1065 106.9962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 6 6 7 7 4 4 7 7 4 4 6 6 3 3 11 11 3 3 3 5 5 5 4 4 10 10 4 4 4 8 8 8 3 3 13 13 3 3 3 8 8 8 3 3 12 12 3 3 9 9 7 7 17 17 7 7 7 14 14 14 5 5 21 21 22 22 7 7 26 26 9 9 30 30 14 14 19 19 14 14 14 16 16 16 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 18 18 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 11 11 11 11 11 11 8 8 8 8 10 10 10 10 10 10 8 8 8 8 13 13 13 13 13 13 9 9 9 9 12 12 12 12 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 19 19 2 10 5 11 5 11 8 13 8 13 9 12 9 12 8 10 8 10 23 24 25 23 24 25 6 20 6 20 18 21 22 18 21 22 5 20 5 20 27 28 29 27 28 29 14 17 14 17 16 26 16 26 15 30 15 30 32 33 34 32 33 34 1 2 1 2 1 2 15 31 15 31 16 19 16 19 12 31 12 31 35 36 37 35 36 37 2.144 -179.3355 0.5216 -179.5475 177.5356 -2.5335 -0.4744 179.8758 -177.5031 2.8471 -80.4954 99.6897 96.0504 -83.7645 -0.3687 179.236 179.7058 -0.6896 14.4605 134.728 -106.5577 -165.6249 -45.3574 73.3568 0.0811 -179.8441 -179.528 0.5468 69.8859 -50.6457 -167.7562 -110.5746 128.8938 11.7833 0.2393 -179.8366 179.8524 -0.2235 -171.5652 -51.4742 68.6978 8.8716 128.9625 -110.8654 -179.9018 0.1419 -0.0906 179.9531 179.7751 -0.3318 -0.0391 179.854 0.1341 -179.873 -179.9095 0.0833 -57.0483 60.8959 -178.2161 122.9964 -119.0595 1.8285 117.1788 -64.5318 -121.2391 57.0503 -5.2943 172.9951 0.1273 179.9934 -179.7653 0.1008 -0.0485 -179.9668 179.9587 0.0404 -0.0845 -179.9499 179.8331 -0.0323 61.3439 -178.4015 -58.0125 -118.5737 1.6809 122.0699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 228 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 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59109 LenC2= 10404 LenP2D= 33744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.16D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00083 0.00138 0.00215 0.00861 0.00904 0.01083 0.01283 0.01414 0.01521 0.01553 0.01572 0.01741 0.01806 0.01944 0.01981 0.02045 0.02064 0.02076 0.02097 0.02117 0.02119 0.03113 0.04016 0.04261 0.05727 0.06579 0.07107 0.07172 0.07175 0.07198 0.07253 0.07288 0.07444 0.07493 0.10000 0.13097 0.14597 0.15633 0.15921 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16013 0.16022 0.16045 0.16093 0.16210 0.16355 0.16541 0.20733 0.22388 0.22678 0.23589 0.24332 0.24603 0.24820 0.24933 0.25009 0.25020 0.25038 0.25254 0.25383 0.25910 0.29018 0.32070 0.32212 0.32682 0.33079 0.33188 0.33323 0.33426 0.33503 0.33608 0.33651 0.33689 0.33730 0.33852 0.33991 0.34056 0.34207 0.34432 0.34731 0.34926 0.34998 0.35085 0.35341 0.35961 0.38108 0.38298 0.39666 0.40885 0.41113 0.41523 0.42416 0.44335 0.44689 0.45145 0.45643 0.46311 0.46636 0.48577 0.49344 0.92070 RFO step: Lambda=-9.11315664D-08. 1 2 3 0.00219799 0.00000494 0.00000000 0.00000471 0.00000005 0.00000005 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 R38 R39 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 A67 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 2.65354 1.88247 2.36616 2.66601 2.66771 2.72984 2.65521 2.83994 2.72518 2.86930 2.64306 2.83940 2.69186 2.66648 2.05894 2.67432 2.86691 2.87559 2.08624 2.08225 2.09229 2.08218 2.09225 2.66857 2.07001 2.08368 2.09299 2.09219 2.68245 2.07456 2.67719 2.87079 2.07141 2.08837 2.09068 2.08459 2.09148 2.08497 2.08935 1.90301 1.91894 2.18171 2.18157 1.86731 2.13204 2.28381 1.88143 2.20047 2.20122 1.86647 2.13412 2.28255 2.09355 2.08539 2.10423 1.89057 2.20342 2.18919 2.05786 2.11025 2.11507 1.93604 1.93861 1.91959 1.87214 1.90123 1.89493 1.95754 1.91705 1.95888 1.86409 1.86693 1.89566 2.10140 2.07389 2.10790 1.90964 1.96248 1.96129 1.88067 1.88128 1.86492 2.13667 2.07012 2.07639 2.06441 2.10393 2.11483 2.10179 2.09135 2.09005 1.94631 1.94372 1.94008 1.85213 1.89366 1.88447 2.12420 1.94763 2.21112 1.94017 1.94634 1.94464 1.87798 1.86803 1.88319 0.04118 -3.07823 0.00924 -3.13863 3.10569 -0.04217 -0.00453 -3.13664 -3.10099 0.05008 -1.51353 1.63420 1.57626 -1.55919 -0.01017 -3.14043 3.13844 0.00818 1.02160 3.09167 -1.08078 -2.12792 -0.05785 2.05288 0.00759 -3.13716 3.13785 -0.00691 1.39548 -0.68500 -2.78325 -1.73275 2.46994 0.37170 -0.00189 -3.14035 3.12912 -0.00934 -3.12018 -1.03112 1.07393 0.03338 2.12244 -2.05569 -3.13568 0.00640 -0.00030 -3.14140 3.13644 -0.00431 0.00103 -3.13972 -0.00270 3.13850 3.13840 -0.00358 -0.89889 1.16652 -3.01452 2.24321 -1.97457 0.12758 1.63850 -1.47956 -2.52470 0.64042 -0.47681 2.68832 0.00119 -3.14082 -3.14126 -0.00009 0.00485 -3.13060 -3.13635 0.01138 -0.00402 3.13799 3.13139 -0.00978 1.18435 -3.00310 -0.89766 -1.95093 0.14482 2.25025 0.00008 0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00004 -0.00004 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 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 -0.00003 0.00000 -0.00003 0.00004 0.00000 -0.00003 0.00002 0.00000 0.00005 -0.00005 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00008 -0.00001 -0.00002 -0.00004 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 0.00001 -0.00001 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0.00002 -0.00003 0.00001 0.00005 -0.00012 -0.00002 0.00014 -0.00007 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00001 -0.00004 0.00000 -0.00002 0.00008 -0.00007 0.00004 0.00003 -0.00005 -0.00003 0.00000 0.00000 0.00002 0.00006 -0.00030 -0.00046 0.00008 0.00082 -0.00082 -0.00008 -0.00019 0.00046 0.00072 0.00137 0.00147 0.00137 0.00043 0.00033 0.00007 -0.00043 -0.00077 -0.00127 0.00005 0.00021 0.00007 0.00099 0.00115 0.00102 -0.00019 0.00023 0.00032 0.00073 0.00180 0.00192 0.00203 0.00121 0.00133 0.00144 0.00023 -0.00018 -0.00050 -0.00091 0.00539 0.00552 0.00546 0.00621 0.00635 0.00628 -0.00005 -0.00016 0.00005 -0.00006 0.00000 0.00012 -0.00010 0.00002 -0.00001 0.00001 0.00010 0.00012 -0.00150 -0.00151 -0.00142 -0.00161 -0.00163 -0.00154 0.00026 0.00009 0.00030 0.00014 -0.00005 -0.00022 0.00011 0.00013 -0.00002 0.00001 0.00002 0.00014 0.00000 0.00012 -0.00007 -0.00009 -0.00019 -0.00021 0.00172 0.00167 0.00172 0.00184 0.00179 0.00185 2.65377 1.88251 2.36613 2.66611 2.66772 2.72981 2.65511 2.83995 2.72532 2.86910 2.64299 2.83947 2.69190 2.66647 2.05895 2.67432 2.86693 2.87567 2.08632 2.08226 2.09235 2.08220 2.09223 2.66857 2.07002 2.08369 2.09293 2.09223 2.68246 2.07457 2.67720 2.87082 2.07142 2.08839 2.09065 2.08460 2.09149 2.08497 2.08933 1.90283 1.91890 2.18155 2.18175 1.86733 2.13196 2.28388 1.88144 2.20071 2.20098 1.86652 2.13396 2.28265 2.09351 2.08546 2.10420 1.89054 2.20319 2.18946 2.05787 2.11025 2.11507 1.93663 1.93855 1.91961 1.87177 1.90109 1.89486 1.95748 1.91719 1.95883 1.86417 1.86697 1.89551 2.10142 2.07386 2.10791 1.90970 1.96235 1.96127 1.88081 1.88121 1.86495 2.13669 2.07011 2.07639 2.06439 2.10394 2.11484 2.10180 2.09133 2.09005 1.94627 1.94373 1.94004 1.85213 1.89364 1.88455 2.12413 1.94766 2.21115 1.94012 1.94631 1.94464 1.87799 1.86805 1.88325 0.04088 -3.07869 0.00931 -3.13780 3.10487 -0.04225 -0.00472 -3.13618 -3.10027 0.05146 -1.51207 1.63557 1.57669 -1.55886 -0.01010 -3.14086 3.13767 0.00691 1.02165 3.09188 -1.08071 -2.12693 -0.05669 2.05390 0.00741 -3.13693 3.13816 -0.00618 1.39728 -0.68309 -2.78122 -1.73154 2.47127 0.37314 -0.00166 -3.14053 3.12862 -0.01025 -3.11480 -1.02560 1.07939 0.03959 2.12879 -2.04941 -3.13573 0.00624 -0.00025 -3.14146 3.13644 -0.00419 0.00093 -3.13970 -0.00271 3.13851 3.13850 -0.00346 -0.90039 1.16501 -3.01594 2.24160 -1.97619 0.12604 1.63876 -1.47947 -2.52440 0.64056 -0.47686 2.68810 0.00130 -3.14069 -3.14128 -0.00008 0.00487 -3.13046 -3.13635 0.01150 -0.00408 3.13790 3.13120 -0.01000 1.18606 -3.00143 -0.89594 -1.94909 0.14661 2.25210 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000014 0.009733 0.002198 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.997342e-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 R38 R39 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 17 17 17 19 19 19 18 38 18 4 6 7 5 11 8 10 8 13 9 12 20 14 17 18 21 22 23 24 25 16 26 27 28 29 15 30 16 19 31 32 33 34 35 36 37 1.4042 0.9962 1.2521 1.4108 1.4117 1.4446 1.4051 1.5028 1.4421 1.5184 1.3986 1.5025 1.4245 1.411 1.0895 1.4152 1.5171 1.5217 1.104 1.1019 1.1072 1.1018 1.1072 1.4121 1.0954 1.1026 1.1076 1.1071 1.4195 1.0978 1.4167 1.5192 1.0961 1.1051 1.1063 1.1031 1.1068 1.1033 1.1056 -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 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 A67 18 4 4 6 3 3 5 4 4 8 3 3 8 3 3 9 5 5 6 7 7 14 5 5 5 18 18 21 4 4 4 23 23 24 7 7 16 6 6 6 27 27 28 9 9 15 14 14 16 12 12 15 9 9 9 32 32 33 1 1 2 15 15 15 35 35 36 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 38 6 7 7 5 11 11 8 10 10 8 13 13 9 12 12 6 20 20 14 17 17 18 21 22 21 22 22 23 24 25 24 25 25 16 26 26 27 28 29 28 29 29 15 30 30 16 19 19 15 31 31 32 33 34 33 34 34 2 10 10 35 36 37 36 37 37 109.0344 109.9473 125.0028 124.995 106.9888 122.1571 130.8529 107.7983 126.0775 126.1207 106.9408 122.2758 130.7806 119.9518 119.4839 120.5633 108.3216 126.2466 125.4316 117.907 120.9082 121.1849 110.9271 111.0744 109.9844 107.266 108.9323 108.5716 112.1587 109.8389 112.2357 106.8045 106.9671 108.6135 120.4012 118.8249 120.7739 109.4145 112.4416 112.3735 107.7543 107.7894 106.852 122.4224 118.6091 118.9685 118.2819 120.5462 121.171 120.4236 119.8255 119.7509 111.5155 111.367 111.1584 106.1191 108.4985 107.972 121.7076 111.5907 126.6877 111.1635 111.5169 111.4198 107.6005 107.0302 107.8987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 38 6 6 7 7 4 4 7 7 4 4 6 6 3 3 11 11 3 3 3 5 5 5 4 4 10 10 4 4 4 8 8 8 3 3 13 13 3 3 3 8 8 8 3 3 12 12 3 3 9 9 7 7 17 17 7 7 7 14 14 14 5 5 21 21 22 22 7 7 26 26 9 9 30 30 14 14 19 19 14 14 14 16 16 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 11 11 11 11 11 11 8 8 8 8 10 10 10 10 10 10 8 8 8 8 13 13 13 13 13 13 9 9 9 9 12 12 12 12 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 19 2 10 5 11 5 11 8 13 8 13 9 12 9 12 8 10 8 10 23 24 25 23 24 25 6 20 6 20 18 21 22 18 21 22 5 20 5 20 27 28 29 27 28 29 14 17 14 17 16 26 16 26 15 30 15 30 32 33 34 32 33 34 1 2 1 2 1 2 15 31 15 31 16 19 16 19 12 31 12 31 35 36 37 35 36 2.3593 -176.3698 0.5293 -179.83 177.9431 -2.4162 -0.2593 -179.7164 -177.6734 2.8696 -86.7191 93.633 90.313 -89.3349 -0.5824 -179.9333 179.8196 0.4688 58.5333 177.1398 -61.9243 -121.9209 -3.3144 117.6215 0.435 -179.7463 179.7855 -0.3958 79.9554 -39.2478 -159.4682 -99.2794 141.5174 21.297 -0.1084 -179.9289 179.2854 -0.5352 -178.7733 -59.0788 61.5316 1.9126 121.6071 -117.7824 -179.6611 0.367 -0.0171 -179.9891 179.7046 -0.2471 0.059 -179.8928 -0.1548 179.8231 179.8171 -0.2051 -51.5024 66.8367 -172.7191 128.5266 -113.1343 7.3098 93.8789 -84.7728 -144.6547 36.6936 -27.3189 154.0294 0.0681 -179.9558 -179.9811 -0.005 0.2779 -179.3702 -179.6998 0.652 -0.2302 179.7936 179.4156 -0.5606 67.858 -172.0648 -51.4322 -111.7799 8.2974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.17669999999987 AuxInfo=1/0/N:19,17,13,11,16,12,14,8,10,15,9,6,4,5,7,18,3,1,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38OO1NC3C3C3C3C3C3CCC3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5s6;s7;s5;s4;s7;s6;s9;s14;s12s15;s9;s1s2s10;s15;s8;s10;s10;s11;s11;s11;s12;s13;s13;s13;s14;s16;s17;s17;s17;s19;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.233412 0.000000 5.400953 4.587587 0.000000 4.376997 3.354613 1.409928 0.000000 3.389831 3.101971 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|38 H 1S|2S 1.13233 0.85942 0.95291 0.87099 1.11886 1.21150 1.13273 0.34755 0.43083 0.36033 1.13244 0.85925 0.97234 0.82680 1.18575 1.07260 1.15907 0.39992 0.21545 0.39906 1.15917 0.83098 0.81754 0.78329 0.97267 1.00133 1.11972 0.09874 0.16745 0.38572 1.17431 0.81405 0.75180 0.31288 0.83822 0.88992 0.85619 -0.01765 -0.00050 0.18970 1.17423 0.81409 0.74093 0.38077 0.87881 0.89708 0.86454 -0.15053 -0.05838 0.17013 1.17433 0.81419 0.75676 0.27538 0.91181 0.81220 0.85755 -0.04218 -0.06945 0.17207 1.17430 0.81394 0.75520 0.38539 0.81602 0.86493 0.91711 -0.06833 0.11100 -0.03105 1.17427 0.81410 0.74094 0.54704 0.91132 0.90882 0.84196 0.15228 0.21720 0.27347 1.17438 0.81381 0.75977 0.37247 0.92357 0.80244 0.86882 -0.10606 0.08472 -0.06698 1.17415 0.81416 0.72154 0.72182 0.91979 0.90227 0.90205 0.14832 0.15987 0.17214 1.17411 0.81428 0.71872 0.72073 0.95166 0.89097 0.92467 0.23982 0.17745 0.22137 1.17437 0.81397 0.75593 0.52491 0.92412 0.81314 0.89034 0.06355 0.23807 0.18177 1.17414 0.81430 0.72301 0.70634 0.92505 0.90762 0.92361 0.21406 0.20387 0.21719 1.17433 0.81393 0.74811 0.56913 0.91627 0.82815 0.89566 0.14516 0.25179 0.22767 1.17439 0.81400 0.76111 0.35979 0.90673 0.80203 0.88239 -0.12739 0.07577 -0.14222 1.17435 0.81403 0.75112 0.54327 0.92308 0.81905 0.89147 0.15913 0.20393 0.17374 1.17414 0.81425 0.72134 0.73792 0.92445 0.92958 0.90152 0.21713 0.23220 0.19055 1.17465 0.81387 0.81512 0.21612 0.76627 0.88097 0.80014 0.10076 0.09779 0.13478 1.17416 0.81429 0.72411 0.72558 0.88631 0.92862 0.93660 0.15438 0.23052 0.25202 0.52422 0.20610 0.50374 0.26611 0.50346 0.24723 0.51151 0.24981 0.50032 0.20630 0.51092 0.26026 0.51604 0.22176 0.51064 0.24863 0.51119 0.25564 0.51151 0.25287 0.51982 0.23300 0.51973 0.23887 0.50841 0.24629 0.50839 0.22837 0.51446 0.25881 0.51016 0.25654 0.51380 0.25882 0.51046 0.25759 0.47455 0.15747 -2.2137 -0.3316 0.4862 2.2906 -98.6862 -114.5022 -106.4476 -2.0785 1.7195 2.5193 7.8592 -7.9568 0.0977 -2.0785 1.7195 2.5193 10.0204 -34.9078 8.8197 -1.5734 21.8336 16.0979 14.0068 3.0203 9.4778 -2.5158 -5516.7826 -1281.5406 -675.9641 83.9257 215.9296 -79.2607 -31.5405 59.8725 -0.7725 -1233.0133 -1010.8634 -320.6254 87.8062 25.0395 30.0205 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 0 238.17669999999987 AuxInfo=1/0/N:19,17,13,11,16,12,14,8,10,15,9,6,4,5,7,18,3,1,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38OO1NC3C3C3C3C3C3CCC3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5s6;s7;s5;s4;s7;s6;s9;s14;s12s15;s9;s1s2s10;s15;s8;s10;s10;s11;s11;s11;s12;s13;s13;s13;s14;s16;s17;s17;s17;s19;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321154 0.000000 5.205438 4.862740 0.000000 4.315866 3.642272 1.410790 0.000000 3.259878 3.266189 2.263394 1.405079 0.000000 4.962072 5.264027 1.411691 2.311296 2.303032 0.000000 6.501473 5.891398 1.444570 2.532816 3.661449 2.533523 0.000000 3.791345 4.435100 2.258261 2.300571 1.442101 1.398649 3.655808 0.000000 6.872695 6.155801 2.484081 3.389226 4.507767 3.416108 1.424473 4.512901 0.000000 2.420715 2.481951 3.740278 2.606214 1.518368 3.772922 5.081846 2.639438 5.857856 0.000000 4.990264 3.580027 2.550633 1.502830 2.644847 3.742266 3.041034 3.781780 3.664394 3.283505 0.000000 7.623055 6.954071 2.466634 3.422948 4.540184 3.392313 1.411041 4.521672 2.462576 5.909807 3.718111 0.000000 6.173413 6.678931 2.552620 3.742571 3.783069 1.502547 3.044376 2.638022 3.724384 5.209262 5.082710 3.654723 0.000000 8.262367 7.410787 3.761181 4.666415 5.863612 4.681655 2.432883 5.863897 1.415191 7.202388 4.700220 2.804562 4.738465 0.000000 9.194483 8.301915 4.288078 5.229697 6.475115 5.224606 2.843615 6.466378 2.484318 7.833508 5.186941 2.455071 5.178275 1.419490 0.000000 8.894320 8.084471 3.764899 4.702106 5.896885 4.676442 2.449878 5.879420 2.850004 7.250681 4.753088 1.412145 4.696980 2.434682 1.416708 0.000000 6.077683 5.470979 2.925424 3.533294 4.391998 3.591254 2.559462 4.412801 1.517102 5.591672 3.898003 3.855815 4.020674 2.554954 3.873353 4.367101 0.000000 1.404194 1.252120 4.468308 3.330892 2.504302 4.571297 5.703749 3.520052 6.153166 1.521697 3.743628 6.745067 5.965302 7.502563 8.344969 7.995490 5.536425 0.000000 10.660207 9.678656 5.807185 6.717883 7.985660 6.716172 4.362674 7.978530 3.868968 9.323747 6.549613 3.853980 6.548459 2.552396 1.519157 2.557897 5.104528 9.797092 0.000000 3.723486 4.901873 3.312268 3.352935 2.263798 2.215899 4.665371 1.089543 5.476234 3.001595 4.802837 5.484119 3.022071 6.817319 7.428271 6.830957 5.271447 3.816797 8.926954 0.000000 3.264979 2.677463 4.129854 2.839310 2.174799 4.425728 5.340904 3.456099 6.194367 1.103993 3.071343 5.994604 5.895273 7.451335 7.956982 7.294360 6.094534 2.128756 9.406377 3.923314 0.000000 2.472513 3.298304 4.391303 3.460603 2.159434 4.100830 5.802854 2.777913 6.656116 1.101877 4.305964 6.566095 5.400343 8.019975 8.613770 7.951939 6.395962 2.148889 10.122020 2.739160 1.791033 0.000000 5.358317 3.781439 2.887092 2.177049 3.375848 4.159235 3.016290 4.380792 3.191899 4.059817 1.107191 3.850979 5.373062 4.123505 4.788719 4.658689 3.270138 4.180804 6.070343 5.416058 3.969529 5.121685 0.000000 4.546687 2.860249 3.446446 2.143941 2.796641 4.448616 4.117203 4.157929 4.692721 2.879013 1.101841 4.787053 5.884453 5.743670 6.262732 5.828909 4.723080 3.181767 7.593272 5.059912 2.435651 3.939105 1.773505 0.000000 5.970677 4.571974 2.909966 2.177985 3.355658 4.173490 3.089896 4.376090 3.895356 4.022768 1.107171 3.327762 5.393142 4.703308 4.884849 4.263561 4.496504 4.702225 6.172128 5.407235 3.623830 4.955422 1.779652 1.794057 0.000000 7.624295 7.059518 2.666845 3.455421 4.397917 3.404163 2.163649 4.370775 3.445857 5.689714 3.843212 1.095405 3.737263 3.899843 3.451649 2.185630 4.721961 6.731411 4.741274 5.267025 5.689567 6.234891 4.261725 4.809350 3.312473 0.000000 6.144101 7.020588 3.444937 4.443286 4.149708 2.138896 4.120439 2.782897 4.760940 5.417510 5.879725 4.718486 1.102638 5.792175 6.257088 5.767618 4.866936 6.163435 7.596614 2.743688 6.208861 5.397974 6.236515 6.568209 6.257689 4.689279 0.000000 6.550767 6.958603 2.897390 4.168899 4.391283 2.180574 3.028423 3.371249 3.273848 5.835686 5.381960 3.792123 1.107562 4.177042 4.784623 4.603138 3.433695 6.375253 6.073953 3.800058 6.552886 6.136592 5.448149 6.245572 5.751386 4.165336 1.785302 0.000000 7.063564 7.428860 2.911779 4.172919 4.376199 2.179409 3.093282 3.351436 3.956024 5.815608 5.393095 3.251017 1.107139 4.744273 4.874700 4.195791 4.611325 6.735969 6.170579 3.769874 6.359259 6.001094 5.742662 6.265122 5.481314 3.178992 1.785360 1.778601 0.000000 8.747923 7.860323 4.645847 5.477305 6.637442 5.501497 3.426263 6.642063 2.166974 7.924471 5.442932 3.902366 5.502651 1.097807 2.174768 3.428211 2.746810 8.050065 2.745433 7.560812 8.214872 8.769577 4.706616 6.421375 5.544808 4.997633 6.498228 4.786734 5.607763 0.000000 9.778251 8.954919 4.641107 5.520409 6.677774 5.483172 3.440408 6.654803 3.946125 7.990066 5.514275 2.176101 5.430383 3.432389 2.179401 1.096142 5.463226 8.843545 2.768951 7.570871 7.947337 8.645489 5.517160 6.546488 4.860618 2.517805 6.450314 5.432158 4.757523 4.338829 0.000000 5.575832 5.402606 2.799982 3.517851 4.055691 3.016059 2.833845 3.786491 2.180058 5.288689 4.264557 4.183559 3.322194 3.335188 4.560083 4.883297 1.105115 5.252407 5.845504 4.503545 5.961625 5.951117 3.858753 5.025105 4.953399 4.912983 4.015962 2.698204 4.101768 3.592008 5.958509 0.000000 5.427354 4.532961 3.004966 3.140050 4.003982 3.832401 2.932083 4.356018 2.179132 4.995870 3.250121 4.249415 4.608882 3.247416 4.492487 4.880557 1.106338 4.769615 5.734170 5.250360 5.426295 5.898678 2.503185 3.918200 4.007044 5.014548 5.410431 4.215037 5.250785 3.448515 5.956196 1.767527 0.000000 6.875963 6.240107 4.009113 4.617184 5.461738 4.609394 3.471728 5.449023 2.174072 6.605749 4.851612 4.634191 4.843980 2.658111 4.075436 4.873303 1.103119 6.409818 5.055204 6.248246 7.115136 7.414135 4.083359 5.638686 5.419567 5.593043 5.645906 4.080727 5.411980 2.388685 5.950303 1.792128 1.787172 0.000000 10.906042 9.716435 6.285744 7.020936 8.355427 7.332220 4.865611 8.514215 4.254690 9.601623 6.627221 4.460608 7.334162 2.929009 2.178714 3.239786 5.361589 9.972852 1.106763 9.510930 9.611455 10.476089 6.032148 7.603568 6.238748 5.356834 8.406099 6.857670 7.040083 2.905446 3.456347 6.242272 5.836278 5.224875 0.000000 11.322890 10.364983 6.301313 7.227405 8.477668 7.168766 4.884038 8.441081 4.661321 9.819547 7.070409 4.076137 6.939146 3.468575 2.180521 2.668478 6.008915 10.426644 1.103319 9.371213 9.842125 10.572059 6.721413 8.113513 6.551806 4.775792 7.967463 6.577658 6.398464 3.810947 2.421813 6.685114 6.629932 6.060189 1.783455 0.000000 11.059985 10.210332 6.296540 7.312595 8.513539 7.060587 4.875863 8.373017 4.187554 9.898333 7.276408 4.538597 6.710574 2.824469 2.181070 3.339490 5.246987 10.302397 1.105635 9.263287 10.083033 10.667870 6.743140 8.331863 7.015984 5.467753 7.700801 6.086742 6.378545 2.705348 3.615316 5.910140 6.010442 5.015878 1.778798 1.785933 0.000000 0.996160 2.390724 5.824716 4.947814 4.056510 5.658511 7.026171 4.599444 7.220324 3.284500 5.474787 8.225634 6.825806 8.574804 9.604503 9.432216 6.260496 1.968882 11.028759 4.567263 4.029480 3.448150 5.674527 4.994467 6.512966 8.326723 6.817098 7.075143 7.767940 8.950362 10.362705 5.797145 5.544910 6.938857 11.211726 11.759450 11.386865 0.000000 0.7973357 0.1940381 0.1821453 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= 222 222 222 222 222 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59109 LenC2= 10389 LenP2D= 33577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.75D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 220 221 222 222 222 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -824.791220601421 -824.862717677084 -0.071497075663 -825.115498997707 -0.252781320623 -824.191585338174 0.923913659533 -825.128150534796 -0.936565196622 -825.225892368758 -0.097741833962 -825.228475628375 -0.002583259617 -825.228599809874 -0.000124181499 -825.228620447944 -0.000020638070 -825.228536470410 0.000083977534 -825.228536712461 -0.000000242052 -825.228536834000 -0.000000121539 -825.228537015296 -0.000000181295 -825.228537046781 -0.000000031485 -825.228537048133 -0.000000001352 -825.228537048233 -0.000000000100 -825.228537048273 -0.000000000040 -825.228537048 17 8.219469194530e+02 -4.738685399359e+03 1.683484889833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.70928926e-01 -1.30456230e-01 1.91280126e-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 36 37 38 8 8 7 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 1 1 1 1 1 0.022318885 -0.020278072 0.010116084 -0.032656948 0.060734114 0.004090627 0.007151514 -0.003524457 0.002285765 -0.000381387 -0.011159589 0.006994830 -0.012813384 -0.004341335 0.000454832 0.001340318 0.006358016 -0.001751840 0.006345266 -0.003457838 -0.003014420 -0.005749040 0.009150357 -0.002455960 0.001709236 -0.000180866 0.000154682 0.010834329 -0.004984050 -0.017423701 0.001897638 0.017346144 -0.001867134 0.006232944 -0.004080484 -0.003531631 -0.007465180 -0.007930098 0.003582404 0.000059635 -0.000410962 -0.000898485 -0.006804888 0.000369254 -0.001911058 -0.004509097 -0.001058308 -0.003015884 0.012571031 0.002718277 0.007725746 0.029905163 -0.039602514 -0.006048928 -0.012220848 0.003309766 0.000246087 0.007869559 -0.011518468 0.003511227 0.000753403 0.001715173 0.004075735 -0.004307688 0.008644505 0.002667337 -0.004308476 -0.000915535 0.000245218 -0.001946094 -0.001974604 -0.002017906 -0.000167745 0.001600893 -0.006112609 0.002734269 -0.001261492 -0.001457736 0.002558254 -0.000424158 -0.000048026 -0.003664216 0.000466613 0.003111225 -0.004342855 -0.002845348 -0.001898539 -0.001607782 0.002823726 0.004211217 -0.004161808 -0.000971348 -0.003297833 0.002242324 -0.002125549 0.000851712 0.002041961 0.000518155 -0.000110219 -0.004373167 0.001915384 0.001808497 -0.001007262 0.004293119 0.000775398 -0.000682530 -0.002006067 -0.003467944 -0.002021921 -0.000543031 0.003994434 -0.003373414 0.003630675 -0.000573204 0.060734114 0.009828147 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -825.240112541598 -825.240133420483 -0.000020878885 -825.240133353782 0.000000066701 -825.240133437237 -0.000000083455 -825.240133438085 -0.000000000848 -825.240133438750 -0.000000000665 -825.240133438824 -0.000000000074 -825.240133438814 0.000000000009 -825.240133439 8 8.211104692959e+02 -4.708889500401e+03 1.669019876943e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.803330 -18.758454 -14.033238 -10.029869 -9.943996 -9.923791 -9.922632 -9.917567 -9.917084 -9.911774 -9.910662 -9.908451 -9.906541 -9.897527 -9.893331 -9.891064 -9.888969 -9.886045 -9.872638 -1.007848 -0.927289 -0.892667 -0.788951 -0.736436 -0.711136 -0.700335 -0.690570 -0.664891 -0.646333 -0.627376 -0.610709 -0.572434 -0.554673 -0.547361 -0.528512 -0.499364 -0.487019 -0.444526 -0.437494 -0.426358 -0.419955 -0.405373 -0.401450 -0.391090 -0.382230 -0.376317 -0.374062 -0.371766 -0.370298 -0.365509 -0.356546 -0.353986 -0.347372 -0.343958 -0.338360 -0.332170 -0.330077 -0.318040 -0.313324 -0.311270 -0.306249 -0.298851 -0.295569 -0.267620 -0.228345 -0.227004 -0.219436 -0.194429 -0.162766 -0.046620 -0.043072 -0.040181 0.008355 0.042360 0.052229 0.077918 0.081494 0.085878 0.094098 0.098951 0.111849 0.117713 0.123487 0.127701 0.137115 0.140054 0.143575 0.149852 0.152254 0.152701 0.157193 0.157406 0.167702 0.169645 0.173249 0.174770 0.179586 0.183445 0.187436 0.192811 0.206905 0.211990 0.212702 0.218309 0.220723 0.227069 0.233608 0.239480 0.247358 0.254267 0.262978 0.272414 0.274895 0.281577 0.298659 0.305869 0.312066 0.328229 0.331435 0.333689 0.348148 0.357765 0.360409 0.361050 0.370114 0.371029 0.372258 0.377891 0.385226 0.391070 0.398381 0.402661 0.406843 0.419085 0.428563 0.436301 0.444148 0.452978 0.457759 0.468697 0.474864 0.479889 0.487618 0.500785 0.507020 0.516132 0.522464 0.533626 0.543786 0.559823 0.571177 0.574737 0.598251 0.606155 0.613520 0.632274 0.646509 0.675523 0.686049 0.705347 0.709598 0.715361 0.745998 0.747755 0.764342 0.774375 0.794959 0.806911 0.833856 0.853413 0.879650 0.889014 0.894839 0.919449 0.937957 0.946289 0.955459 0.975509 0.984941 0.988946 1.015576 1.025095 1.038843 1.059615 1.066162 1.080837 1.090980 1.098724 1.104612 1.111018 1.124845 1.135988 1.142900 1.156893 1.164440 1.198808 1.209129 1.213783 1.246651 1.292548 1.323006 1.325344 1.329362 1.353323 1.364901 1.461631 1.555912 1.600663 1.671635 22.303046 22.385270 22.457897 22.509113 22.543989 22.586030 22.629519 22.631970 22.641649 22.646305 22.657718 22.672982 22.700028 22.707205 22.791836 22.794671 31.573323 41.453680 41.525923 29.116323 29.117315 22.044524 15.957918 15.955054 15.954880 15.956407 15.956989 15.956192 15.954156 15.955396 15.954953 15.953870 15.955980 15.955571 15.956110 15.955397 15.955700 15.954481 2.511812 2.858578 1.812263 1.497608 1.561185 1.524213 1.534346 1.534501 1.580801 1.381640 1.455836 1.657348 1.661909 1.643526 1.570039 1.569917 1.413851 1.445760 1.368620 1.203532 1.596950 1.239019 1.779240 1.719948 1.278530 1.068052 1.073847 1.156116 1.127649 1.219831 1.266698 1.031398 1.093877 1.411245 1.202797 1.204735 1.410231 2.167685 1.316508 1.329270 1.501609 1.179469 1.452815 1.346873 2.394196 2.346908 1.167477 1.251435 1.564592 1.301733 1.632798 2.050147 1.485485 1.694000 1.561427 1.504777 0.995640 1.557997 1.356840 1.086522 1.111050 1.117124 1.602567 1.339437 1.102445 1.115100 1.449783 1.257050 1.024907 1.058100 1.213890 0.960224 1.133108 1.183501 1.355284 1.158995 0.932256 1.282868 1.195444 1.364418 1.477885 1.387844 1.392908 1.448607 1.118189 1.188041 1.177441 1.071079 1.275042 1.459447 1.390351 1.655621 1.282265 1.548078 1.556774 1.705583 1.666968 1.702915 1.785630 1.670102 1.684182 1.806209 1.732607 1.752773 1.857104 2.456338 1.664270 2.322162 2.103415 1.774635 1.685084 1.743039 2.088530 2.262455 2.175118 1.625523 2.018437 1.817715 1.960951 2.038090 1.743293 2.049848 2.206347 2.553649 1.919746 2.339647 2.260186 1.799568 2.018565 2.274625 2.280217 1.974288 2.534618 2.893001 2.246732 2.343680 3.428892 2.546099 2.904718 2.175286 2.440071 2.225484 2.404598 2.237721 2.387242 2.172954 2.586468 2.441384 2.746044 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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 38 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|38 H 1S|2S 1.13239 0.85935 0.95736 0.88362 1.17644 1.19065 1.07173 0.42310 0.41951 0.29552 1.13254 0.85917 0.97670 0.84897 1.11079 1.05017 1.21496 0.40603 0.21456 0.43176 1.15916 0.83098 0.81763 0.78089 0.97125 1.00794 1.11505 0.10446 0.17670 0.36765 1.17434 0.81408 0.75061 0.36101 0.84048 0.87644 0.85224 -0.00504 0.00251 0.18106 1.17429 0.81409 0.74176 0.40169 0.86744 0.88546 0.86050 -0.14371 -0.05271 0.16948 1.17436 0.81420 0.75681 0.29527 0.90583 0.81038 0.85122 -0.04368 -0.04922 0.16105 1.17433 0.81394 0.75533 0.39832 0.81212 0.85628 0.91789 -0.08801 0.11668 -0.02396 1.17430 0.81413 0.73952 0.55972 0.90412 0.89875 0.84201 0.13791 0.21267 0.26236 1.17442 0.81385 0.75819 0.40225 0.91294 0.79016 0.86908 -0.10425 0.10916 -0.07911 1.17419 0.81417 0.72313 0.71850 0.89966 0.91711 0.89204 0.15381 0.18076 0.15872 1.17416 0.81429 0.72108 0.71874 0.94367 0.88123 0.91735 0.24253 0.16957 0.21230 1.17440 0.81399 0.75512 0.53378 0.91549 0.80312 0.89443 0.05508 0.24232 0.17756 1.17417 0.81432 0.72183 0.71747 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H H H H H H H H H H H H H H H H H -0.409698 -0.245646 -0.331708 0.152257 0.281708 0.323771 0.267071 -0.545485 0.353308 -0.632088 -0.794918 -0.365298 -0.798325 -0.545534 0.465160 -0.430118 -0.819300 0.209268 -0.811450 0.259801 0.230767 0.242200 0.235762 0.258637 0.233267 0.257436 0.239234 0.230575 0.236812 0.237482 0.235075 0.246976 0.248305 0.223523 0.234850 0.225182 0.229843 0.371297 0.00000 -1.13292270e+00 -2.58876360e-01 2.62342546e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8796 -0.6580 0.6668 3.0282 -101.6273 -116.8937 -105.2585 -5.2582 2.5440 2.4417 6.2992 -8.9672 2.6680 -5.2582 2.5440 2.4417 -16.3435 -40.2957 13.3464 -15.9658 3.3497 16.8470 14.0644 4.4505 9.7761 -1.3137 -5679.8999 -1246.1268 -749.7655 -32.3171 190.6698 -102.0050 -6.7424 61.5088 29.1468 -1323.9001 -1017.4886 -327.2281 95.0973 16.4220 35.4997 0 -825.2401334 7.554E-9 2.496E-5 4.683276,-6.6668631,1.983587,-3.9093066,1.8914037,1.8153329 C01[X(C16H19N1O2)] -1.1329227 -0.2588764 0.2623425 @ 0.000046006 -0.000055409 0.000056702 0.000014378 -0.000001806 0.000009782 -0.000060903 -0.000048905 0.000000269 0.000034976 -0.000023548 -0.000028415 0.000014991 0.000096245 -0.000022942 0.000068616 0.000027223 -0.000002568 0.000022745 0.000005015 -0.000011066 -0.000045400 -0.000066179 0.000005727 -0.000005960 0.000012863 -0.000003328 -0.000075903 -0.000069282 0.000055509 0.000000478 0.000013979 0.000016475 -0.000008880 0.000004626 0.000004332 -0.000024856 -0.000018765 0.000009885 0.000003289 -0.000011963 0.000000397 -0.000002156 -0.000003629 -0.000000476 0.000007081 0.000001546 -0.000002187 0.000011049 0.000013083 0.000010572 -0.000031024 0.000066111 -0.000069570 -0.000017599 0.000000510 -0.000000635 0.000024355 0.000019203 0.000004013 0.000012331 0.000024497 -0.000009451 0.000007660 0.000005045 -0.000001435 -0.000015099 0.000004318 0.000019415 -0.000004677 0.000005480 -0.000019272 0.000014181 -0.000007985 -0.000000607 0.000004800 -0.000004115 -0.000000363 0.000002552 0.000001826 0.000004672 -0.000000017 0.000008480 -0.000003874 0.000007680 -0.000000383 -0.000000950 -0.000002381 0.000001472 0.000001209 -0.000000029 -0.000008028 -0.000002067 -0.000003786 -0.000001770 -0.000000655 -0.000003064 -0.000005056 -0.000006561 -0.000006166 0.000001300 -0.000002771 0.000001629 -0.000002372 -0.000006667 0.000003247 -0.000008206 -0.000002605 0.000003801 0.000000517 -0.000001090 0.000002057 0.000024065 0.000000596 238.17669999999987 AuxInfo=1/0/N:19,17,13,11,16,12,14,8,10,15,9,6,4,5,7,18,3,1,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38OO1NC3C3C3C3C3C3CCC3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5s6;s7;s5;s4;s7;s6;s9;s14;s12s15;s9;s1s2s10;s15;s8;s10;s10;s11;s11;s11;s12;s13;s13;s13;s14;s16;s17;s17;s17;s19;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000206067 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:19,17,13,11,16,12,14,8,10,15,9,6,4,5,7,18,3,1,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38OO1NC3C3C3C3C3C3CCC3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5s6;s7;s5;s4;s7;s6;s9;s14;s12s15;s9;s1s2s10;s15;s8;s10;s10;s11;s11;s11;s12;s13;s13;s13;s14;s16;s17;s17;s17;s19;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30980.inp" -scrdir="/scratch/" chk=000206067-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 000206067 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 16 16 14 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 1 1 1 1 1 15.9949146 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 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 0 0 2 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 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 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| 0.000083 0.000028 0.162537 0.028096 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.032093e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1393.5189821091 228 532 228 69 69 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 38 38 38 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 0 238.17669999999987 AuxInfo=1/0/N:19,17,13,11,16,12,14,8,10,15,9,6,4,5,7,18,3,1,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38OO1NC3C3C3C3C3C3CCC3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5s6;s7;s5;s4;s7;s6;s9;s14;s12s15;s9;s1s2s10;s15;s8;s10;s10;s11;s11;s11;s12;s13;s13;s13;s14;s16;s17;s17;s17;s19;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321154 0.000000 5.205438 4.862740 0.000000 4.315867 3.642273 1.410790 0.000000 3.259878 3.266190 2.263394 1.405079 0.000000 4.962071 5.264027 1.411692 2.311296 2.303032 0.000000 6.501473 5.891398 1.444571 2.532816 3.661450 2.533524 0.000000 3.791345 4.435101 2.258261 2.300571 1.442101 1.398648 3.655808 0.000000 6.872694 6.155801 2.484080 3.389226 4.507767 3.416109 1.424473 4.512901 0.000000 2.420715 2.481951 3.740278 2.606214 1.518368 3.772921 5.081846 2.639438 5.857856 0.000000 4.990265 3.580027 2.550633 1.502831 2.644848 3.742267 3.041034 3.781781 3.664394 3.283505 0.000000 7.623056 6.954071 2.466634 3.422948 4.540184 3.392313 1.411040 4.521672 2.462576 5.909806 3.718111 0.000000 6.173413 6.678931 2.552620 3.742571 3.783069 1.502547 3.044376 2.638023 3.724383 5.209261 5.082710 3.654723 0.000000 8.262367 7.410787 3.761181 4.666415 5.863612 4.681656 2.432883 5.863898 1.415191 7.202388 4.700220 2.804562 4.738465 0.000000 9.194483 8.301915 4.288078 5.229696 6.475114 5.224606 2.843614 6.466378 2.484319 7.833507 5.186940 2.455071 5.178275 1.419490 0.000000 8.894320 8.084471 3.764900 4.702106 5.896885 4.676442 2.449877 5.879420 2.850004 7.250680 4.753088 1.412145 4.696979 2.434682 1.416708 0.000000 6.077683 5.470980 2.925424 3.533295 4.391998 3.591255 2.559462 4.412802 1.517101 5.591672 3.898004 3.855815 4.020674 2.554953 3.873352 4.367101 0.000000 1.404195 1.252120 4.468307 3.330892 2.504301 4.571297 5.703750 3.520052 6.153166 1.521696 3.743628 6.745067 5.965302 7.502563 8.344968 7.995490 5.536426 0.000000 10.660207 9.678656 5.807185 6.717883 7.985660 6.716172 4.362674 7.978530 3.868968 9.323747 6.549612 3.853979 6.548458 2.552396 1.519157 2.557896 5.104527 9.797092 0.000000 3.723485 4.901872 3.312268 3.352935 2.263797 2.215899 4.665372 1.089543 5.476234 3.001594 4.802837 5.484119 3.022072 6.817319 7.428271 6.830958 5.271447 3.816796 8.926953 0.000000 3.264980 2.677463 4.129854 2.839310 2.174798 4.425727 5.340904 3.456098 6.194366 1.103993 3.071343 5.994604 5.895272 7.451335 7.956982 7.294359 6.094534 2.128756 9.406376 3.923313 0.000000 2.472513 3.298305 4.391303 3.460604 2.159435 4.100830 5.802854 2.777913 6.656116 1.101877 4.305965 6.566095 5.400344 8.019975 8.613770 7.951939 6.395963 2.148888 10.122020 2.739161 1.791033 0.000000 5.358318 3.781440 2.887092 2.177049 3.375848 4.159236 3.016290 4.380792 3.191899 4.059817 1.107192 3.850979 5.373061 4.123506 4.788718 4.658689 3.270138 4.180804 6.070342 5.416058 3.969529 5.121686 0.000000 4.546687 2.860250 3.446445 2.143941 2.796641 4.448616 4.117203 4.157929 4.692721 2.879013 1.101841 4.787053 5.884453 5.743671 6.262731 5.828909 4.723080 3.181766 7.593272 5.059911 2.435651 3.939105 1.773505 0.000000 5.970677 4.571974 2.909966 2.177985 3.355658 4.173491 3.089896 4.376090 3.895357 4.022768 1.107171 3.327763 5.393142 4.703308 4.884848 4.263561 4.496504 4.702225 6.172129 5.407235 3.623830 4.955422 1.779652 1.794057 0.000000 7.624295 7.059519 2.666845 3.455421 4.397917 3.404163 2.163649 4.370775 3.445857 5.689714 3.843212 1.095405 3.737263 3.899843 3.451649 2.185630 4.721962 6.731411 4.741274 5.267025 5.689567 6.234891 4.261726 4.809351 3.312473 0.000000 6.144101 7.020587 3.444937 4.443286 4.149708 2.138895 4.120439 2.782897 4.760939 5.417510 5.879726 4.718486 1.102639 5.792175 6.257088 5.767618 4.866936 6.163435 7.596614 2.743689 6.208860 5.397974 6.236515 6.568209 6.257690 4.689280 0.000000 6.550767 6.958604 2.897390 4.168899 4.391283 2.180574 3.028423 3.371249 3.273847 5.835686 5.381960 3.792122 1.107562 4.177042 4.784622 4.603138 3.433695 6.375253 6.073952 3.800058 6.552885 6.136592 5.448149 6.245571 5.751387 4.165336 1.785302 0.000000 7.063565 7.428860 2.911779 4.172920 4.376200 2.179410 3.093282 3.351436 3.956023 5.815608 5.393095 3.251016 1.107140 4.744273 4.874699 4.195790 4.611325 6.735969 6.170578 3.769875 6.359259 6.001095 5.742662 6.265122 5.481315 3.178992 1.785360 1.778600 0.000000 8.747924 7.860323 4.645848 5.477305 6.637443 5.501498 3.426264 6.642064 2.166975 7.924472 5.442933 3.902366 5.502651 1.097808 2.174768 3.428211 2.746810 8.050065 2.745433 7.560812 8.214872 8.769578 4.706616 6.421376 5.544809 4.997634 6.498229 4.786734 5.607763 0.000000 9.778251 8.954920 4.641107 5.520409 6.677775 5.483173 3.440408 6.654803 3.946126 7.990066 5.514275 2.176101 5.430383 3.432389 2.179401 1.096142 5.463226 8.843545 2.768950 7.570871 7.947337 8.645489 5.517160 6.546488 4.860618 2.517806 6.450314 5.432158 4.757523 4.338830 0.000000 5.575832 5.402606 2.799982 3.517851 4.055691 3.016060 2.833846 3.786491 2.180058 5.288688 4.264557 4.183559 3.322193 3.335188 4.560083 4.883297 1.105115 5.252407 5.845504 4.503545 5.961624 5.951117 3.858753 5.025105 4.953399 4.912983 4.015962 2.698204 4.101768 3.592009 5.958509 0.000000 5.427354 4.532960 3.004966 3.140050 4.003982 3.832402 2.932083 4.356018 2.179133 4.995870 3.250121 4.249416 4.608882 3.247417 4.492487 4.880557 1.106339 4.769615 5.734170 5.250359 5.426295 5.898678 2.503185 3.918200 4.007044 5.014549 5.410431 4.215038 5.250785 3.448516 5.956196 1.767528 0.000000 6.875964 6.240108 4.009113 4.617184 5.461738 4.609395 3.471728 5.449023 2.174072 6.605749 4.851613 4.634192 4.843979 2.658111 4.075436 4.873303 1.103119 6.409818 5.055204 6.248246 7.115136 7.414135 4.083358 5.638686 5.419568 5.593044 5.645906 4.080727 5.411980 2.388685 5.950304 1.792129 1.787172 0.000000 10.906042 9.716435 6.285744 7.020936 8.355427 7.332221 4.865610 8.514216 4.254691 9.601623 6.627221 4.460608 7.334161 2.929009 2.178714 3.239786 5.361589 9.972851 1.106763 9.510930 9.611454 10.476089 6.032148 7.603568 6.238748 5.356835 8.406099 6.857670 7.040082 2.905446 3.456347 6.242272 5.836279 5.224874 0.000000 11.322890 10.364983 6.301313 7.227405 8.477668 7.168766 4.884038 8.441081 4.661321 9.819547 7.070409 4.076137 6.939146 3.468575 2.180521 2.668478 6.008915 10.426644 1.103319 9.371213 9.842124 10.572059 6.721412 8.113513 6.551807 4.775792 7.967463 6.577658 6.398464 3.810946 2.421813 6.685114 6.629932 6.060188 1.783454 0.000000 11.059986 10.210333 6.296541 7.312595 8.513539 7.060588 4.875863 8.373017 4.187555 9.898333 7.276408 4.538597 6.710574 2.824470 2.181070 3.339490 5.246987 10.302397 1.105635 9.263287 10.083033 10.667871 6.743140 8.331863 7.015985 5.467754 7.700802 6.086742 6.378545 2.705348 3.615316 5.910141 6.010443 5.015878 1.778799 1.785933 0.000000 0.996160 2.390723 5.824716 4.947814 4.056510 5.658511 7.026171 4.599445 7.220324 3.284500 5.474787 8.225634 6.825806 8.574805 9.604503 9.432216 6.260496 1.968882 11.028759 4.567262 4.029480 3.448150 5.674527 4.994467 6.512965 8.326723 6.817098 7.075143 7.767940 8.950363 10.362705 5.797145 5.544910 6.938858 11.211726 11.759449 11.386866 0.000000 C16H19NO2 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 0 238.17669999999987 AuxInfo=1/0/N:19,17,13,11,16,12,14,8,10,15,9,6,4,5,7,18,3,1,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38OO1NC3C3C3C3C3C3CCC3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5s6;s7;s5;s4;s7;s6;s9;s14;s12s15;s9;s1s2s10;s15;s8;s10;s10;s11;s11;s11;s12;s13;s13;s13;s14;s16;s17;s17;s17;s19;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7973357 0.1940381 0.1821453 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59109 LenC2= 10389 LenP2D= 33577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.75D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 220 220 220 221 222 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -824.820239108052 -824.852678469463 -0.032439361411 -825.101125394774 -0.248446925310 -824.081563778056 1.019561616718 -825.136415918464 -1.054852140408 -825.236678775285 -0.100262856821 -825.240029197422 -0.003350422136 -825.240245286160 -0.000216088738 -825.240275662306 -0.000030376146 -825.240121821263 0.000153841043 -825.240121212778 0.000000608484 -825.240122314413 -0.000001101635 -825.240122422807 -0.000000108394 -825.240122496195 -0.000000073388 -825.240122498575 -0.000000002380 -825.240122498849 -0.000000000274 -825.240122498899 -0.000000000050 -825.240122498908 -0.000000000009 -825.240122499 18 8.211104849979e+02 -4.708889500013e+03 1.669019910407e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 939524096 MDV= 598571732 LenX= 598571732 LenY= 598519307 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= 26106 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790252. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 3.68D+02 8.20D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 1.08D+02 2.80D+00. 114 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 3.10D-01 7.07D-02. 114 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 1.24D-04 8.46D-04. 70 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 1.56D-08 7.67D-06. 9 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 1.34D-12 8.52D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 8.06D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 538 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.862 -11.346 158.902 -6.288 -3.164 148.663 391.528 -33.380 297.653 -14.065 -12.125 277.670 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3214S 2017-11-15T07:34:03.000+01:00 -18.80333 -18.75845 -14.03324 -10.02987 -9.94399 -9.92379 -9.92263 -9.91757 -9.91708 -9.91177 -9.91066 -9.90845 -9.90654 -9.89753 -9.89333 -9.89106 -9.88897 -9.88605 -9.87264 -1.00785 -0.92729 -0.89267 -0.78895 -0.73644 -0.71113 -0.70033 -0.69057 -0.66489 -0.64633 -0.62738 -0.61071 -0.57243 -0.55467 -0.54736 -0.52851 -0.49936 -0.48702 -0.44453 -0.43749 -0.42636 -0.41995 -0.40537 -0.40145 -0.39109 -0.38223 -0.37632 -0.37406 -0.37177 -0.37030 -0.36551 -0.35655 -0.35399 -0.34737 -0.34396 -0.33836 -0.33217 -0.33008 -0.31804 -0.31332 -0.31127 -0.30625 -0.29885 -0.29557 -0.26762 -0.22834 -0.22700 -0.21943 -0.19443 -0.16276 -0.04662 -0.04307 -0.04018 0.00835 0.04236 0.05223 0.07792 0.08149 0.08588 0.09410 0.09895 0.11185 0.11771 0.12349 0.12770 0.13711 0.14006 0.14358 0.14986 0.15225 0.15270 0.15719 0.15741 0.16770 0.16964 0.17325 0.17477 0.17959 0.18344 0.18744 0.19281 0.20691 0.21199 0.21270 0.21831 0.22072 0.22706 0.23359 0.23949 0.24736 0.25427 0.26297 0.27242 0.27490 0.28157 0.29866 0.30587 0.31207 0.32823 0.33144 0.33368 0.34814 0.35776 0.36041 0.36105 0.37011 0.37105 0.37226 0.37789 0.38522 0.39107 0.39837 0.40266 0.40685 0.41908 0.42857 0.43629 0.44414 0.45298 0.45776 0.46871 0.47486 0.47989 0.48761 0.50079 0.50702 0.51614 0.52247 0.53363 0.54378 0.55982 0.57116 0.57474 0.59825 0.60615 0.61352 0.63227 0.64651 0.67552 0.68606 0.70535 0.70960 0.71536 0.74601 0.74776 0.76435 0.77438 0.79497 0.80692 0.83386 0.85342 0.87966 0.88901 0.89484 0.91945 0.93796 0.94629 0.95546 0.97552 0.98494 0.98895 1.01558 1.02510 1.03885 1.05961 1.06616 1.08084 1.09098 1.09873 1.10461 1.11102 1.12484 1.13599 1.14290 1.15689 1.16444 1.19881 1.20913 1.21378 1.24665 1.29255 1.32301 1.32535 1.32936 1.35332 1.36490 1.46163 1.55591 1.60066 1.67162 22.30305 22.38527 22.45790 22.50911 22.54399 22.58603 22.62952 22.63197 22.64165 22.64630 22.65772 22.67298 22.70003 22.70721 22.79183 22.79467 31.57332 41.45368 41.52592 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 38 O O N 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 H H H H H -0.409689 -0.245644 -0.331714 0.152273 0.281645 0.323779 0.267053 -0.545465 0.353328 -0.632040 -0.794935 -0.365275 -0.798319 -0.545514 0.465160 -0.430165 -0.819305 0.209259 -0.811444 0.259800 0.230763 0.242202 0.235762 0.258637 0.233266 0.257439 0.239235 0.230575 0.236812 0.237474 0.235090 0.246981 0.248302 0.223520 0.234843 0.225183 0.229836 0.371297 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 O O N C C C C C C C C C C C C C C C C -0.038392 -0.245644 -0.331714 0.152273 0.281645 0.323779 0.267053 -0.285666 0.353328 -0.159076 -0.067271 -0.107836 -0.091698 -0.308040 0.465160 -0.195075 -0.100503 0.209259 -0.121582 0.00000 1.13681166e+00 2.53249212e-01 2.50921326e-01 2.45861789e+02 -1.13458332e+01 1.58902053e+02 -6.28791844e+00 -3.16404698e+00 1.48663336e+02 -11.2186 -4.1839 -0.0007 0.0002 0.0006 3.9593 19.6629 23.7655 30.5031 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.2522 23.6316 30.0791 37.2897 42.4774 56.1815 62.0726 78.2059 84.6874 106.6579 153.3159 158.2164 197.0143 205.3512 217.7084 232.0481 273.5048 301.8220 332.8753 347.5696 352.2683 399.4271 440.0937 467.4142 495.7612 510.6113 548.2152 558.7990 568.5873 585.2573 618.8730 641.8072 654.4431 662.7386 719.8762 722.7598 746.9790 798.5177 817.7343 843.4514 846.0266 890.1459 916.7402 919.8624 961.0927 971.8240 981.1883 995.7480 1020.8866 1032.5162 1036.2973 1044.0621 1045.6575 1047.5284 1050.6630 1120.1902 1140.1379 1153.6255 1163.7935 1200.0181 1238.6728 1259.2046 1276.9442 1286.5364 1313.9516 1339.4398 1364.8410 1376.3103 1397.7117 1402.8475 1403.3535 1406.9135 1411.8427 1422.4798 1451.9591 1458.2036 1462.4113 1466.2247 1470.2920 1471.3977 1474.8664 1476.3704 1477.0844 1505.9049 1545.9476 1586.0488 1589.6777 1621.9606 1656.7647 2965.4127 2968.6790 2977.8891 2981.8082 3024.6802 3032.4406 3034.6881 3056.5166 3058.4008 3086.4654 3089.8986 3091.4800 3094.4051 3099.0163 3113.8629 3127.9188 3152.8259 3206.0074 3504.1931 4.8402 2.5702 1.2805 3.6493 5.2695 2.6873 1.2264 1.0706 3.1916 1.2401 2.8014 3.5089 3.6572 2.8354 3.5224 3.4042 2.5578 3.6482 3.8881 3.9085 4.2510 2.2966 2.7684 3.3421 3.4590 3.1023 4.8824 3.5242 4.3682 2.9851 2.1486 3.5227 4.5016 2.3998 5.0276 4.1965 3.8203 1.4498 1.8797 1.8678 5.2967 1.2933 2.7969 2.0581 1.3632 1.5750 1.5260 4.1820 1.5040 1.7701 1.4967 1.6002 1.6129 1.6587 1.5925 2.6281 1.6911 1.4282 1.7471 1.4255 2.1622 3.0726 1.3666 1.6516 2.2607 5.7269 6.7578 4.0168 1.3056 1.3408 1.3206 2.2036 1.3162 3.5511 1.0912 1.0662 1.0505 1.0675 1.0904 1.1044 1.1029 1.2078 1.1728 2.9014 5.0602 6.5331 6.1608 6.5038 8.2542 1.0388 1.0390 1.0376 1.0377 1.0598 1.0977 1.0976 1.0971 1.0961 1.0989 1.0999 1.0963 1.1022 1.0961 1.0913 1.0882 1.0970 1.0981 1.0638 0.0011 0.0008 0.0007 0.0030 0.0056 0.0050 0.0028 0.0039 0.0135 0.0083 0.0388 0.0518 0.0836 0.0704 0.0984 0.1080 0.1127 0.1958 0.2538 0.2782 0.3108 0.2159 0.3159 0.4302 0.5009 0.4766 0.8645 0.6484 0.8320 0.6024 0.4849 0.8549 1.1360 0.6210 1.5350 1.2916 1.2559 0.5447 0.7406 0.7829 2.2337 0.6038 1.3849 1.0260 0.7419 0.8764 0.8656 2.4431 0.9235 1.1118 0.9470 1.0277 1.0391 1.0724 1.0358 1.9430 1.2952 1.1199 1.3942 1.2095 1.9546 2.8704 1.3129 1.6107 2.2996 6.0536 7.4168 4.4829 1.5028 1.5547 1.5323 2.5699 1.5458 4.2335 1.3554 1.3357 1.3237 1.3522 1.3888 1.4088 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