Gaussian 09 GINC-KIMIK2065 CBGUSER 000270564 EM64L-G09RevD.01 16-Mar-2018 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 222.1772999999999 0 1 AuxInfo=1/0/N:8,18,15,16,11,12,14,10,9,3,17,13,5,7,6,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33O1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s6;s5;s7;s2s9;s10s13;s11;s12s15;s1s2;s17;s3;s8;s8;s8;s9;s10;s11;s12;s14;s15;s16;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13771.inp" -scrdir="/scratch/" chk=000270564.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 000270564 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 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 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 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 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 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 18 18 18 17 13 17 30 4 5 8 19 6 9 7 11 7 10 12 20 21 22 13 23 14 24 15 25 16 26 14 27 16 28 29 18 31 32 33 1.2134 1.4319 1.4148 1.0221 1.524 1.5224 1.5247 1.1186 1.4286 1.3812 1.4298 1.3831 1.4675 1.3874 1.3869 1.0956 1.098 1.0973 1.4138 1.0944 1.4021 1.0884 1.4086 1.0868 1.4072 1.0863 1.4086 1.0863 1.3939 1.0884 1.0885 1.5044 1.0978 1.1039 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 17 4 4 4 5 5 8 3 3 6 3 3 7 4 4 7 5 5 6 3 3 3 20 20 21 4 4 13 6 6 14 5 5 15 7 7 16 2 2 9 10 10 13 11 11 16 12 12 15 1 1 2 17 17 17 31 31 32 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 17 30 30 5 8 19 8 19 19 6 9 9 7 11 11 7 10 10 6 12 12 20 21 22 21 22 22 13 23 23 14 24 24 15 25 25 16 26 26 9 14 14 13 27 27 16 28 28 15 29 29 2 18 18 31 32 33 32 33 33 126.3966 115.3614 118.2416 102.2979 112.4976 109.4327 112.8619 109.6766 109.8243 110.3677 128.3393 121.2898 110.4125 128.9958 120.5892 108.5025 120.2951 131.2023 108.4153 120.6223 130.9623 111.3564 111.4015 111.2343 107.4512 107.9033 107.2932 117.9494 121.2655 120.7849 119.0854 120.8658 120.0488 118.5368 121.195 120.2682 118.4436 121.1052 120.4512 121.8275 117.0327 121.1398 120.2402 119.0005 120.7594 120.9097 119.2027 119.8877 120.8985 119.2363 119.8653 122.8125 123.6788 113.5088 112.6276 109.6013 112.6329 106.7296 108.1882 106.7283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 30 30 13 13 30 30 5 5 8 8 19 19 4 4 8 8 19 19 4 4 4 5 5 5 19 19 19 3 3 9 9 3 3 6 6 3 3 11 11 3 3 7 7 4 4 10 10 4 4 7 7 5 5 6 6 4 4 23 23 6 6 24 24 5 5 25 25 7 7 26 26 2 2 9 9 11 11 28 28 1 1 1 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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 13 13 13 13 17 17 17 17 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 11 11 11 11 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 18 18 18 18 18 18 9 14 9 14 1 18 1 18 6 9 6 9 6 9 7 11 7 11 7 11 20 21 22 20 21 22 20 21 22 7 10 7 10 13 23 13 23 6 12 6 12 15 25 15 25 5 12 5 12 14 24 14 24 16 26 16 26 2 14 2 14 13 27 13 27 16 28 16 28 15 29 15 29 10 27 10 27 12 29 12 29 31 32 33 31 32 33 0.866 -179.2098 -179.346 0.5782 -0.0509 179.949 -179.8335 0.1664 0.6213 179.9724 121.999 -58.6498 -115.6323 63.7188 -0.5955 179.98 -121.7223 58.8532 115.4819 -63.9426 -178.3119 -58.3713 61.2867 -63.1726 56.768 176.426 59.5408 179.4814 -60.8606 -0.4357 179.5135 -179.8401 0.1091 -179.4687 0.6926 -0.1806 179.9807 0.369 -179.5309 179.8494 -0.0504 179.4586 -0.6251 0.0852 -179.9986 0.0415 179.9274 -179.9001 -0.0143 -0.0038 179.9944 179.9321 -0.0696 -0.0118 179.9932 -179.886 0.1191 -179.9244 0.1545 -0.0849 179.994 -0.0217 179.9612 179.9801 -0.037 -0.0601 179.9426 -179.9772 0.0255 0.0371 -179.9759 -179.9679 0.0191 -179.9794 0.038 -0.0546 179.9628 -0.0013 -179.9882 179.9959 0.0091 118.5427 -0.1087 -118.7619 -61.4572 179.8914 61.2383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 192 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 49251 LenC2= 8528 LenP2D= 28136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.52D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00422 0.00703 0.00830 0.01266 0.01268 0.01379 0.01436 0.01496 0.01571 0.01700 0.01753 0.01835 0.01998 0.02018 0.02043 0.02081 0.02087 0.02133 0.02137 0.02163 0.02170 0.02189 0.02209 0.03304 0.04540 0.05314 0.05611 0.05628 0.06732 0.07070 0.07495 0.10946 0.13367 0.15100 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16038 0.16105 0.16300 0.19809 0.21021 0.21996 0.22423 0.22670 0.23204 0.23711 0.24542 0.24627 0.24979 0.25005 0.28957 0.29488 0.29810 0.31123 0.31734 0.33257 0.33814 0.33928 0.33944 0.33964 0.34075 0.34212 0.34851 0.34976 0.34996 0.35022 0.35163 0.35205 0.35255 0.35900 0.36513 0.38189 0.38809 0.41188 0.41561 0.43019 0.43616 0.43997 0.44348 0.45436 0.46211 0.46870 0.47834 0.48161 0.51245 0.84595 RFO step: Lambda=-1.72270713D-06. 1 2 3 0.00149896 0.00000391 0.00000000 0.00000239 0.00000046 0.00000046 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 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 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 2.39288 2.69433 2.64072 1.93340 2.89206 2.89247 2.93285 2.09903 2.69643 2.65055 2.70009 2.65541 2.78501 2.66880 2.66969 2.08792 2.08607 2.08704 2.69034 2.06278 2.66193 2.06992 2.68017 2.07160 2.67312 2.07112 2.69261 2.07494 2.67836 2.07070 2.07097 2.89180 2.08986 2.07697 2.08981 2.25258 2.00800 2.02260 1.78263 1.98445 1.91007 1.98746 1.91468 1.88246 1.92577 2.23324 2.12418 1.92806 2.25303 2.10209 1.89734 2.09064 2.29520 1.89097 2.10364 2.28858 1.93257 1.93056 1.93211 1.89045 1.88581 1.89091 2.06447 2.13805 2.08066 2.07802 2.11407 2.09110 2.07810 2.10916 2.09593 2.07359 2.11151 2.09808 2.14366 2.04141 2.09811 2.11096 2.08771 2.08452 2.10305 2.09214 2.08800 2.10591 2.09094 2.08633 2.15997 2.13936 1.98383 1.94367 1.89297 1.94420 1.89731 1.88735 1.89737 0.00872 -3.13453 -3.13667 0.00328 0.00127 3.13498 -3.13650 -0.00280 0.00029 -3.14001 2.14926 -0.99104 -2.02789 1.11500 -0.00023 3.14026 -2.14717 0.99333 2.02459 -1.11810 -3.11452 -1.01862 1.07756 -1.08212 1.01378 3.10996 1.04719 -3.14010 -1.04392 -0.00024 -3.14034 3.14015 0.00005 3.13851 -0.00243 -0.00165 3.14059 0.00010 3.14137 -3.14050 0.00076 -3.14051 0.00114 -0.00011 3.14154 0.00008 -3.14113 3.13995 -0.00127 0.00063 -3.14099 -3.13907 0.00249 -0.00064 3.14009 3.14053 -0.00192 -3.14072 0.00257 0.00024 -3.13965 0.00031 3.14076 -3.14125 -0.00080 -0.00065 3.14131 3.14089 -0.00034 -0.00012 -3.14148 -3.14085 0.00097 3.14125 0.00080 -0.00195 3.14079 0.00077 -3.14105 -3.14119 0.00018 2.07898 -0.00811 -2.09560 -1.05483 3.14127 1.05378 0.00001 0.00008 0.00017 -0.00002 0.00006 0.00003 0.00000 -0.00008 0.00009 0.00011 0.00009 0.00010 0.00004 0.00010 0.00012 0.00009 0.00011 0.00008 0.00007 0.00001 0.00014 0.00007 0.00017 0.00008 0.00016 0.00009 0.00006 0.00008 0.00011 0.00006 0.00005 0.00006 0.00004 0.00009 0.00008 0.00010 -0.00006 -0.00004 0.00000 -0.00002 0.00003 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00013 -0.00014 -0.00008 0.00004 0.00010 0.00000 -0.00003 -0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00014 0.00014 -0.00018 0.00011 0.00003 0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00013 0.00015 0.00011 -0.00015 -0.00013 -0.00017 -0.00027 -0.00042 0.00071 0.00000 0.00010 0.00018 0.00011 -0.00021 -0.00007 0.00019 0.00003 0.00003 0.00000 0.00024 0.00010 0.00017 0.00016 0.00015 0.00005 0.00000 0.00005 0.00009 0.00023 0.00013 0.00020 0.00014 0.00014 0.00017 0.00004 0.00008 0.00008 0.00043 0.00007 0.00006 0.00011 0.00029 0.00032 -0.00061 -0.00007 0.00023 -0.00006 0.00007 -0.00022 0.00003 0.00003 -0.00011 0.00008 0.00000 -0.00004 0.00004 0.00005 -0.00012 0.00007 -0.00001 -0.00005 0.00006 0.00001 -0.00013 0.00008 0.00008 -0.00016 0.00012 0.00010 -0.00028 0.00017 -0.00001 0.00030 -0.00029 0.00005 0.00023 -0.00027 0.00004 0.00022 -0.00026 -0.00002 0.00024 -0.00022 0.00016 -0.00022 0.00006 -0.00008 -0.00026 0.00034 0.00000 -0.00028 0.00028 0.00003 0.00092 -0.00094 -0.00071 0.00067 -0.00049 0.00022 0.00018 0.00016 -0.00051 -0.00026 0.00004 0.00029 -0.00356 0.00329 -0.00412 0.00273 0.00001 0.00046 0.00017 0.00062 0.00031 0.00077 -0.00003 -0.00051 -0.00030 -0.00078 -0.00023 -0.00071 0.00081 0.00084 0.00096 0.00093 0.00095 0.00107 0.00072 0.00075 0.00087 0.00002 0.00030 -0.00040 -0.00012 -0.00033 -0.00014 0.00017 0.00036 0.00005 -0.00016 0.00048 0.00027 0.00032 0.00020 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0.00017 0.00018 0.00013 0.00006 0.00016 0.00016 0.00020 0.00024 0.00018 0.00012 0.00002 0.00023 0.00014 0.00030 0.00016 0.00029 0.00017 0.00010 0.00016 0.00014 0.00012 0.00010 0.00018 0.00012 0.00019 0.00014 0.00024 -0.00011 -0.00012 -0.00009 -0.00028 0.00042 -0.00036 0.00026 0.00009 0.00006 0.00000 -0.00006 0.00007 -0.00006 -0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00014 -0.00013 0.00009 -0.00003 -0.00003 -0.00004 0.00008 -0.00018 0.00010 -0.00001 0.00013 -0.00012 0.00003 0.00007 -0.00010 0.00001 0.00010 -0.00012 0.00001 0.00002 -0.00003 0.00001 -0.00016 0.00016 -0.00002 -0.00011 0.00013 -0.00003 -0.00010 0.00013 0.00000 0.00054 -0.00051 -0.00014 0.00029 0.00018 -0.00010 -0.00013 -0.00010 -0.00015 -0.00035 0.00048 0.00029 -0.00406 0.00374 -0.00470 0.00310 0.00146 0.00099 0.00081 0.00034 0.00103 0.00057 -0.00150 -0.00106 -0.00090 -0.00046 -0.00097 -0.00052 -0.00001 -0.00005 -0.00013 -0.00059 -0.00062 -0.00071 -0.00042 -0.00046 -0.00054 -0.00093 -0.00074 -0.00049 -0.00030 0.00091 0.00044 0.00040 -0.00007 0.00103 0.00074 0.00063 0.00034 -0.00093 -0.00023 -0.00044 0.00025 -0.00006 0.00027 -0.00028 0.00006 0.00008 -0.00030 0.00032 -0.00007 -0.00003 0.00031 -0.00041 -0.00006 -0.00048 -0.00028 -0.00002 0.00018 0.00003 -0.00014 0.00041 0.00024 0.00026 0.00049 -0.00043 -0.00020 -0.00015 0.00009 -0.00049 -0.00025 0.00026 0.00043 0.00007 0.00024 0.00004 -0.00020 -0.00019 -0.00043 0.00351 0.00353 0.00336 -0.00419 -0.00416 -0.00433 2.39277 2.69441 2.64111 1.93337 2.89225 2.89257 2.93280 2.09887 2.69659 2.65072 2.70026 2.65554 2.78507 2.66897 2.66986 2.08811 2.08631 2.08721 2.69045 2.06281 2.66215 2.07006 2.68047 2.07176 2.67341 2.07129 2.69271 2.07510 2.67850 2.07083 2.07108 2.89198 2.08998 2.07716 2.08995 2.25282 2.00789 2.02247 1.78253 1.98417 1.91048 1.98710 1.91494 1.88255 1.92583 2.23324 2.12412 1.92814 2.25297 2.10208 1.89732 2.09066 2.29521 1.89095 2.10365 2.28858 1.93271 1.93043 1.93220 1.89042 1.88579 1.89087 2.06455 2.13788 2.08076 2.07801 2.11420 2.09098 2.07812 2.10924 2.09582 2.07361 2.11161 2.09797 2.14367 2.04143 2.09808 2.11096 2.08755 2.08468 2.10303 2.09203 2.08813 2.10588 2.09085 2.08646 2.15997 2.13989 1.98332 1.94353 1.89325 1.94438 1.89720 1.88722 1.89727 0.00857 -3.13487 -3.13618 0.00356 -0.00279 3.13872 -3.14120 0.00031 0.00174 -3.13903 2.15006 -0.99070 -2.02685 1.11556 -0.00173 3.13920 -2.14807 0.99287 2.02363 -1.11862 -3.11453 -1.01866 1.07743 -1.08271 1.01316 3.10925 1.04676 -3.14055 -1.04446 -0.00117 -3.14108 3.13966 -0.00025 3.13943 -0.00198 -0.00126 3.14052 0.00114 -3.14108 -3.13987 0.00110 -3.14143 0.00090 -0.00055 -3.14140 0.00002 -3.14086 3.13966 -0.00121 0.00071 -3.14129 -3.13875 0.00243 -0.00067 3.14040 3.14013 -0.00198 -3.14120 0.00230 0.00022 -3.13947 0.00034 3.14062 -3.14084 -0.00056 -0.00039 -3.14138 3.14046 -0.00053 -0.00027 -3.14139 -3.14135 0.00072 3.14151 0.00123 -0.00188 3.14102 0.00081 -3.14125 -3.14138 -0.00026 2.08249 -0.00458 -2.09223 -1.05902 3.13710 1.04945 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000057 0.009047 0.001499 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.345951e-06 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 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 18 18 18 17 13 17 30 4 5 8 19 6 9 7 11 7 10 12 20 21 22 13 23 14 24 15 25 16 26 14 27 16 28 29 18 31 32 33 1.2663 1.4258 1.3974 1.0231 1.5304 1.5306 1.552 1.1108 1.4269 1.4026 1.4288 1.4052 1.4738 1.4123 1.4127 1.1049 1.1039 1.1044 1.4237 1.0916 1.4086 1.0954 1.4183 1.0962 1.4146 1.096 1.4249 1.098 1.4173 1.0958 1.0959 1.5303 1.1059 1.0991 1.1059 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 13 13 17 4 4 4 5 5 8 3 3 6 3 3 7 4 4 7 5 5 6 3 3 3 20 20 21 4 4 13 6 6 14 5 5 15 7 7 16 2 2 9 10 10 13 11 11 16 12 12 15 1 1 2 17 17 17 31 31 32 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 17 30 30 5 8 19 8 19 19 6 9 9 7 11 11 7 10 10 6 12 12 20 21 22 21 22 22 13 23 23 14 24 24 15 25 25 16 26 26 9 14 14 13 27 27 16 28 28 15 29 29 2 18 18 31 32 33 32 33 33 129.0635 115.0499 115.8862 102.1371 113.7004 109.4387 113.8728 109.703 107.8569 110.3385 127.9552 121.7063 110.4699 129.0894 120.4407 108.7098 119.785 131.5051 108.3447 120.5296 131.1258 110.728 110.6129 110.7016 108.3148 108.0491 108.3412 118.2854 122.5014 119.2131 119.0615 121.1275 119.811 119.0661 120.8462 120.0877 118.8082 120.9806 120.2112 122.8229 116.9643 120.2127 120.9489 119.6169 119.4342 120.4957 119.871 119.6333 120.6597 119.8023 119.538 123.7574 122.5761 113.6649 111.3642 108.459 111.3944 108.7076 108.1373 108.7112 -DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 17 17 30 30 13 13 30 30 5 5 8 8 19 19 4 4 8 8 19 19 4 4 4 5 5 5 19 19 19 3 3 9 9 3 3 6 6 3 3 11 11 3 3 7 7 4 4 10 10 4 4 7 7 5 5 6 6 4 4 23 23 6 6 24 24 5 5 25 25 7 7 26 26 2 2 9 9 11 11 28 28 1 1 1 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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 13 13 13 13 17 17 17 17 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 11 11 11 11 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 18 18 18 18 18 9 14 9 14 1 18 1 18 6 9 6 9 6 9 7 11 7 11 7 11 20 21 22 20 21 22 20 21 22 7 10 7 10 13 23 13 23 6 12 6 12 15 25 15 25 5 12 5 12 14 24 14 24 16 26 16 26 2 14 2 14 13 27 13 27 16 28 16 28 15 29 15 29 10 27 10 27 12 29 12 29 31 32 33 31 32 0.4995 -179.5951 -179.7177 0.1877 0.0729 179.621 -179.7084 -0.1603 0.0164 -179.9095 123.1434 -56.7825 -116.1894 63.8847 -0.0134 179.9237 -123.0237 56.9134 116.0007 -64.0622 -178.4488 -58.3624 61.7397 -62.0011 58.0853 178.1874 59.9994 -179.9142 -59.8121 -0.0138 -179.9282 179.9175 0.0031 179.8236 -0.139 -0.0947 179.9427 0.006 -180.013 -179.9374 0.0437 -179.9377 0.0652 -0.0062 -180.0032 0.0049 -179.9735 179.9056 -0.0727 0.0362 -179.9654 -179.8555 0.1429 -0.0368 179.9139 179.9393 -0.11 -179.9502 0.1474 0.0137 -179.8887 0.0178 179.9522 -179.9806 -0.0461 -0.0373 -180.0163 179.9598 -0.0192 -0.0067 -179.9935 -179.9577 0.0555 179.9804 0.0459 -0.1115 179.9539 0.0442 -179.969 -179.9767 0.0101 119.1168 -0.4646 -120.0688 -60.4373 179.9813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 0 222.1772999999999 AuxInfo=1/0/N:8,18,15,16,11,12,14,10,9,3,17,13,5,7,6,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33O1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s6;s5;s7;s2s9;s10s13;s11;s12s15;s1s2;s17;s3;s8;s8;s8;s9;s10;s11;s12;s14;s15;s16;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.309709 0.000000 4.988669 5.096473 0.000000 4.132133 3.724118 1.523975 0.000000 6.358004 6.081215 1.522441 2.372486 0.000000 5.223554 4.216284 2.424626 1.428580 2.350186 0.000000 6.460221 5.663375 2.424989 2.350493 1.429798 1.467454 0.000000 5.052881 5.574911 1.524732 2.534872 2.538967 3.544222 3.546791 0.000000 2.799728 2.486813 2.615691 1.381242 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4.597976 6.151605 5.421043 1.418284 2.460591 6.994636 6.677606 0.000000 9.016046 8.112096 4.336096 4.740103 2.820214 3.860956 2.433672 5.231535 6.112786 4.730049 2.461822 1.414552 6.688230 6.096371 1.417328 0.000000 1.266259 1.397407 5.624545 4.476310 6.840111 5.282541 6.669104 5.878568 3.080118 5.000611 8.190682 7.909949 2.548869 3.776643 9.227268 9.102625 0.000000 2.455967 2.451765 7.152139 5.965524 8.341052 6.659284 8.086727 7.376072 4.582776 6.181619 9.703423 9.269023 3.842147 4.837622 10.707602 10.512633 1.530275 0.000000 5.161202 5.415444 1.110760 2.169659 2.173249 3.140872 3.145751 2.167885 2.988841 4.401462 3.012598 4.412398 4.291093 4.850590 4.309705 4.869204 5.763426 7.277255 0.000000 6.115206 6.695241 2.200745 3.531447 2.869732 4.435174 4.132319 1.104877 4.296205 5.751016 3.084229 5.219402 5.644172 6.247190 4.427119 5.327029 6.884878 8.378514 2.511604 0.000000 5.506559 5.698828 2.198545 2.836260 2.837538 3.581525 3.584911 1.103898 3.514604 4.694271 3.531510 4.703671 4.638750 5.124966 4.654336 5.141437 6.053399 7.502068 3.094207 1.790497 0.000000 4.391397 5.220967 2.200061 2.863786 3.532725 4.124796 4.437239 1.104414 3.050593 5.201183 4.321513 5.758394 4.396367 5.300207 5.664071 6.264276 5.225991 6.683861 2.509739 1.787910 1.790418 0.000000 2.196437 2.740266 2.944345 2.191847 4.325023 3.472570 4.547796 3.207756 1.091578 3.957105 5.584976 5.934852 2.176072 3.452146 6.758585 6.902590 2.782516 4.304697 3.070771 4.175101 3.624888 2.644799 0.000000 6.442711 4.601812 4.617318 3.457856 4.287143 2.189443 2.959814 5.702467 3.961073 1.095353 5.417592 3.186017 3.454513 2.172134 5.535247 4.593847 5.933087 7.001035 5.270192 6.565536 5.491062 6.183463 5.052302 0.000000 8.000682 8.046919 2.942747 4.319734 2.180814 4.533269 3.458979 3.216958 5.568766 5.921500 1.096243 3.954620 6.745959 6.884024 2.184533 3.453783 8.562175 10.091307 3.078988 2.663561 3.627794 4.187572 5.838688 6.410798 0.000000 8.285922 6.886989 4.619956 4.281623 3.466297 2.951146 2.188846 5.707976 5.420362 3.180259 3.954382 1.095988 5.535392 4.581967 3.452907 2.182284 8.079084 9.338647 5.274792 6.197325 5.495516 6.565167 6.416726 2.675142 5.050577 0.000000 4.893655 2.629826 5.418921 3.903274 5.767518 3.427391 4.785408 6.282016 3.459483 2.172237 7.114799 5.473311 2.184844 1.098009 7.589513 6.879423 4.023415 4.774009 5.931025 7.328077 6.138295 6.334116 4.350646 2.495814 7.935900 5.141420 0.000000 9.926059 9.479451 4.820009 5.789791 3.427894 5.365109 3.913851 5.357262 7.182719 6.511262 2.181807 3.448272 8.071668 7.773363 1.095768 2.178381 10.262699 11.754877 5.129405 4.996336 5.426472 6.425872 7.731071 6.587388 2.513604 4.350847 8.681365 0.000000 10.039552 9.014324 5.431068 5.774348 3.916047 4.786590 3.429395 6.299964 7.124783 5.480339 3.449828 2.177827 7.600674 6.880555 2.177468 1.095913 10.065330 11.441191 5.947557 6.359928 6.153711 7.343473 7.953032 5.155962 4.351897 2.510721 7.566950 2.499414 0.000000 3.222489 1.023114 5.957763 4.503461 6.808250 4.738999 6.212710 6.522457 3.380618 3.935075 8.213424 7.213896 2.077232 2.528447 8.991760 8.553737 2.061040 2.504958 6.284096 7.603091 6.512961 6.180986 3.744491 4.613680 8.823190 7.110205 2.276358 10.079653 9.384124 0.000000 3.179100 2.760151 7.597144 6.347216 8.709847 6.917077 8.359120 7.742324 5.014064 6.317414 10.083829 9.477716 4.132682 4.951619 11.027689 10.755478 2.190388 1.105909 7.865250 8.781455 7.713184 7.098669 4.855289 7.054549 10.523843 9.473139 4.744133 12.086572 11.646838 2.561375 0.000000 2.560186 3.367980 7.623231 6.583456 8.919819 7.430722 8.812162 7.705072 5.180865 7.092230 10.239978 10.057981 4.673367 5.795711 11.329332 11.245771 2.148211 1.099088 7.664994 8.643274 7.893656 6.892927 4.688624 7.967806 10.526451 10.208431 5.822718 12.347682 12.213102 3.573284 1.791853 0.000000 3.184410 2.760161 7.602012 6.351668 8.716510 6.923137 8.366357 8.016698 5.016510 6.323680 10.091361 9.486083 4.135963 4.956686 11.036419 10.764503 2.190746 1.105879 7.652609 9.018601 8.201635 7.386825 4.855298 7.061476 10.530902 9.481457 4.749314 12.095746 11.656452 2.559197 1.790930 1.791870 0.000000 1.1524002 0.2086286 0.1791438 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= 203 203 203 203 203 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 49251 LenC2= 8490 LenP2D= 27966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.73D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 203 203 203 203 203 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -747.372367248790 -747.379603566590 -0.007236317800 -747.585715067393 -0.206111500803 -747.122471473242 0.463243594151 -747.676089817818 -0.553618344576 -747.713679493320 -0.037589675502 -747.715543340815 -0.001863847495 -747.715588718569 -0.000045377753 -747.715599172956 -0.000010454388 -747.715601655855 -0.000002482898 -747.715641974880 -0.000040319025 -747.715642264190 -0.000000289310 -747.715642217049 0.000000047141 -747.715642345748 -0.000000128699 -747.715642352878 -0.000000007130 -747.715642353234 -0.000000000357 -747.715642353256 -0.000000000022 -747.715642353275 -0.000000000019 -747.715642353 18 7.446591244873e+02 -4.142863595197e+03 1.448937170849e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.50427133e-01 1.05797126e+00 -1.30280417e-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 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 -0.020137774 -0.070886771 0.007043060 -0.002537746 -0.005277614 0.000615299 0.000641472 0.004685291 0.008316335 -0.015020157 0.006152446 0.002450154 0.013423390 0.006603805 0.001906812 -0.009018216 -0.016079431 0.001728626 0.012573463 -0.011059647 0.001182684 0.002449941 -0.008532352 -0.005882242 0.006487047 -0.011693340 0.000971848 0.003426138 0.012106396 -0.001532145 -0.006062054 -0.005158791 0.000283219 -0.007896541 0.008209875 -0.001131746 0.019935243 -0.000503203 -0.000346357 -0.004248357 0.003104106 -0.000203933 -0.008974938 -0.010829693 0.001044161 -0.003271341 0.013325142 -0.001393006 0.009753192 0.070075741 -0.006940605 0.018235373 -0.004265115 0.000353624 -0.000139637 0.000548965 -0.005200339 -0.004047039 -0.004869379 0.001140549 -0.000807173 0.003310157 -0.003273941 0.004331776 -0.002688289 0.000948079 0.000122274 0.004255135 -0.000300059 -0.001673858 0.004749100 -0.000519357 -0.001169425 -0.006187320 0.000880635 0.000317847 0.006599338 -0.000700806 0.005642140 0.005234691 -0.000618267 -0.005179133 -0.001170237 0.000186265 -0.004514140 0.002656425 -0.000249430 0.002048217 -0.001095120 0.000104244 -0.000727487 0.003956072 -0.004263140 -0.003271310 -0.000004416 0.000006929 -0.000691184 0.004728035 0.003392849 0.070886771 0.011909608 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -747.724699411945 -747.724732770888 -0.000033358943 -747.724729529125 0.000003241763 -747.724733354360 -0.000003825235 -747.724733393951 -0.000000039591 -747.724733409322 -0.000000015371 -747.724733409671 -0.000000000349 -747.724733409705 -0.000000000034 -747.724733409716 -0.000000000011 -747.724733410 9 7.439091635534e+02 -4.116643341461e+03 1.436213541929e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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= 22155 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.740981 -14.046699 -10.011617 -9.956268 -9.912938 -9.912018 -9.909599 -9.908863 -9.908475 -9.907958 -9.907203 -9.905493 -9.902908 -9.902543 -9.902286 -9.901638 -9.898138 -9.886570 -0.953888 -0.866490 -0.805553 -0.764656 -0.730365 -0.702198 -0.679611 -0.672806 -0.653014 -0.641514 -0.593510 -0.576247 -0.544391 -0.535530 -0.515636 -0.509870 -0.473146 -0.460652 -0.433733 -0.425470 -0.411321 -0.410893 -0.397294 -0.393139 -0.385664 -0.383200 -0.368445 -0.365123 -0.358662 -0.350307 -0.348251 -0.343916 -0.333797 -0.317693 -0.313860 -0.310236 -0.302149 -0.285037 -0.283113 -0.274717 -0.230845 -0.224655 -0.216843 -0.206532 -0.181323 -0.063768 -0.044029 -0.028437 -0.025563 0.014033 0.042150 0.080436 0.087933 0.097513 0.100247 0.103793 0.119538 0.122176 0.127903 0.129356 0.134328 0.142371 0.144937 0.156891 0.167954 0.172075 0.175000 0.177561 0.185001 0.187113 0.192946 0.201306 0.212632 0.218060 0.227839 0.233406 0.247027 0.250137 0.253547 0.261225 0.266019 0.273355 0.276878 0.280359 0.286430 0.289182 0.304730 0.306108 0.310771 0.324134 0.330648 0.332888 0.341744 0.345984 0.359637 0.361994 0.372391 0.373125 0.379576 0.383575 0.386903 0.391638 0.399903 0.410424 0.416206 0.418329 0.419762 0.421910 0.433198 0.439800 0.449585 0.469671 0.478813 0.486568 0.489928 0.503175 0.506415 0.522605 0.534874 0.538544 0.556792 0.562949 0.588078 0.595013 0.601943 0.612821 0.617232 0.631273 0.644959 0.653876 0.672222 0.714413 0.723126 0.734637 0.752479 0.767749 0.775814 0.803650 0.827474 0.844044 0.851214 0.880687 0.913243 0.928808 0.937234 0.956992 0.959731 0.971320 0.983173 1.000695 1.011785 1.022854 1.042591 1.045157 1.076658 1.104184 1.127485 1.139013 1.154664 1.157354 1.161725 1.188346 1.210684 1.219981 1.230092 1.245860 1.260398 1.305236 1.391573 1.418083 1.445746 1.469677 1.495037 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13252 0.85920 0.97301 0.86416 1.31104 1.05045 1.01647 0.42962 0.23760 0.38762 1.15915 0.83111 0.82410 0.74933 0.96992 0.98626 1.16182 0.13307 0.15141 0.48352 1.17427 0.81399 0.71871 0.64494 0.85534 0.88485 0.90304 0.19289 0.06094 0.16447 1.17439 0.81365 0.75245 0.46289 0.92876 0.89983 0.75407 -0.13933 -0.21471 0.20928 1.17439 0.81371 0.75392 0.43769 0.91677 0.90499 0.76154 -0.07494 -0.20317 0.20062 1.17433 0.81372 0.75108 0.46941 0.90758 0.92209 0.78806 -0.05669 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0.51186 0.26865 0.50915 0.25943 0.51119 0.25523 0.50521 0.17446 0.51624 0.24398 0.51656 0.24211 0.51660 0.24676 0.51580 0.26684 0.51619 0.25967 0.51624 0.25971 0.49835 0.19234 0.50522 0.25831 0.50502 0.22590 0.50528 0.25867 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O 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 -0.261676 -0.449702 -0.413446 0.358707 0.314487 0.178102 0.170893 -0.701800 -0.598607 -0.389490 -0.444990 -0.400619 0.516213 -0.491523 -0.244058 -0.235888 0.208942 -0.800778 0.246215 0.219489 0.231418 0.233580 0.320324 0.239780 0.241331 0.236637 0.217360 0.224138 0.224050 0.309310 0.236472 0.269080 0.236049 0.00000 4.62568699e-01 1.19064246e+00 -1.52487505e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1757 3.0263 -0.3876 3.2697 -86.3811 -97.1307 -110.6924 16.5731 -1.6846 -1.3725 11.6869 0.9374 -12.6243 16.5731 -1.6846 -1.3725 46.6465 30.2992 3.8978 -27.6564 69.5570 -4.7497 7.7849 -2.3606 -1.1076 4.5015 -5520.0539 -1193.7944 -182.0213 224.6576 -30.9884 31.9951 -23.6521 0.1412 -8.0838 -1254.1010 -1171.9398 -257.5434 -10.6095 -8.6997 -6.1627 0 -747.7247334 6.265E-9 1.242E-4 8.6889535,0.6969336,-9.385887,12.3217182,-1.2524709,-1.0203883 C01 [X(C16H15N1O1)] 0.4625687 1.1906425 -0.1524875 @ -0.000047614 0.000034150 0.000349597 -0.000002340 0.000123730 0.000205808 0.000016580 -0.000090311 0.000263158 -0.000053706 -0.000050685 -0.000060064 0.000069007 -0.000020988 -0.000056557 -0.000032673 -0.000004610 -0.000013384 0.000051013 -0.000001273 0.000011755 -0.000016167 0.000071201 0.000089905 0.000076809 -0.000025406 -0.000025455 -0.000078682 0.000040898 0.000034593 0.000064905 -0.000071236 -0.000051079 0.000074270 0.000054110 0.000026963 -0.000018251 0.000038005 0.000019385 0.000106907 -0.000035445 0.000011001 -0.000095279 0.000035733 -0.000009999 -0.000109680 0.000013391 0.000019713 0.000106915 -0.000321026 -0.000915034 -0.000091977 0.000083744 0.000295308 -0.000021883 0.000007758 -0.000088295 -0.000060014 -0.000074240 -0.000006340 -0.000015096 0.000058838 -0.000102783 0.000071633 -0.000038809 -0.000011292 -0.000010551 -0.000017077 -0.000015874 -0.000010562 0.000072000 -0.000019158 -0.000027295 -0.000076119 0.000013667 -0.000003138 0.000088457 -0.000019315 0.000018850 0.000081209 -0.000010476 -0.000051400 -0.000034218 0.000019018 -0.000027893 0.000045016 -0.000007741 -0.000014844 -0.000012280 0.000058650 -0.000021275 0.000017983 -0.000047181 0.000075374 -0.000058269 0.000013787 0.000078057 0.000065770 0.000027717 222.1772999999999 AuxInfo=1/0/N:8,18,15,16,11,12,14,10,9,3,17,13,5,7,6,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33O1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s6;s5;s7;s2s9;s10s13;s11;s12s15;s1s2;s17;s3;s8;s8;s8;s9;s10;s11;s12;s14;s15;s16;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000270564 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:8,18,15,16,11,12,14,10,9,3,17,13,5,7,6,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33O1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s6;s5;s7;s2s9;s10s13;s11;s12s15;s1s2;s17;s3;s8;s8;s8;s9;s10;s11;s12;s14;s15;s16;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30841.inp" -scrdir="/scratch/" chk=000270564-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000270564 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 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 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 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 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| 0.000914 0.000125 0.010863 0.002243 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.522526e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1188.7958830714 210 492 210 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:8,18,15,16,11,12,14,10,9,3,17,13,5,7,6,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33O1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s6;s5;s7;s2s9;s10s13;s11;s12s15;s1s2;s17;s3;s8;s8;s8;s9;s10;s11;s12;s14;s15;s16;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.350039 0.000000 5.136747 5.131595 0.000000 4.276870 3.755936 1.530414 0.000000 6.513161 6.122105 1.530627 2.381179 0.000000 5.361297 4.251207 2.428203 1.426891 2.353513 0.000000 6.610616 5.705046 2.431873 2.357354 1.428824 1.473766 0.000000 5.197807 5.628617 1.551999 2.580759 2.583470 3.593348 3.597764 0.000000 2.918702 2.502037 2.636277 1.402610 3.760712 2.471241 3.695466 3.259210 0.000000 5.411526 3.736466 3.762554 2.456128 3.742006 1.412269 2.631551 4.823636 2.865778 0.000000 7.780969 7.518889 2.651353 3.767058 1.405183 3.687529 2.459782 3.283930 5.121864 5.025547 0.000000 7.949967 6.837838 3.770796 3.744165 2.467420 2.628043 1.412741 4.835007 5.032817 3.338845 2.858409 0.000000 3.000031 1.425780 3.894215 2.426232 4.748212 2.827437 4.279297 4.577288 1.423664 2.465541 6.152008 5.427126 0.000000 4.399526 2.430111 4.321871 2.805323 4.731576 2.431340 3.859587 5.212020 2.469538 1.408632 6.102663 4.724563 1.424865 0.000000 8.945028 8.407871 3.905521 4.751239 2.433619 4.270920 2.818133 4.597977 6.151605 5.421043 1.418285 2.460591 6.994636 6.677606 0.000000 9.016046 8.112096 4.336096 4.740103 2.820214 3.860957 2.433673 5.231535 6.112786 4.730049 2.461823 1.414551 6.688229 6.096371 1.417328 0.000000 1.266259 1.397407 5.624546 4.476311 6.840111 5.282541 6.669104 5.878568 3.080119 5.000611 8.190682 7.909949 2.548870 3.776643 9.227269 9.102626 0.000000 2.455968 2.451765 7.152140 5.965525 8.341052 6.659284 8.086727 7.376072 4.582777 6.181619 9.703423 9.269024 3.842148 4.837622 10.707602 10.512633 1.530275 0.000000 5.161202 5.415443 1.110761 2.169658 2.173249 3.140872 3.145752 2.167886 2.988841 4.401462 3.012598 4.412399 4.291092 4.850590 4.309706 4.869205 5.763426 7.277255 0.000000 6.115206 6.695241 2.200745 3.531448 2.869732 4.435174 4.132320 1.104878 4.296205 5.751016 3.084229 5.219403 5.644172 6.247190 4.427120 5.327030 6.884878 8.378514 2.511604 0.000000 5.506559 5.698829 2.198545 2.836261 2.837538 3.581525 3.584911 1.103898 3.514604 4.694271 3.531509 4.703672 4.638750 5.124966 4.654337 5.141437 6.053399 7.502069 3.094208 1.790497 0.000000 4.391397 5.220967 2.200060 2.863787 3.532725 4.124795 4.437239 1.104414 3.050592 5.201183 4.321512 5.758395 4.396367 5.300207 5.664072 6.264276 5.225991 6.683861 2.509740 1.787910 1.790418 0.000000 2.196438 2.740267 2.944345 2.191848 4.325024 3.472570 4.547796 3.207755 1.091578 3.957105 5.584976 5.934852 2.176072 3.452146 6.758585 6.902590 2.782517 4.304698 3.070771 4.175101 3.624888 2.644799 0.000000 6.442711 4.601812 4.617318 3.457855 4.287143 2.189443 2.959814 5.702467 3.961073 1.095353 5.417592 3.186018 3.454512 2.172134 5.535247 4.593847 5.933087 7.001035 5.270192 6.565536 5.491062 6.183463 5.052301 0.000000 8.000682 8.046919 2.942747 4.319734 2.180814 4.533270 3.458980 3.216958 5.568766 5.921500 1.096244 3.954621 6.745959 6.884024 2.184533 3.453783 8.562175 10.091307 3.078988 2.663561 3.627794 4.187571 5.838688 6.410798 0.000000 8.285923 6.886989 4.619956 4.281622 3.466297 2.951146 2.188845 5.707975 5.420362 3.180259 3.954381 1.095987 5.535391 4.581967 3.452907 2.182283 8.079084 9.338647 5.274792 6.197325 5.495516 6.565167 6.416726 2.675143 5.050577 0.000000 4.893656 2.629826 5.418921 3.903274 5.767518 3.427390 4.785407 6.282015 3.459484 2.172237 7.114798 5.473311 2.184844 1.098009 7.589514 6.879423 4.023416 4.774009 5.931024 7.328077 6.138295 6.334116 4.350646 2.495813 7.935900 5.141420 0.000000 9.926059 9.479451 4.820009 5.789791 3.427894 5.365110 3.913851 5.357262 7.182719 6.511261 2.181807 3.448272 8.071667 7.773363 1.095768 2.178381 10.262699 11.754877 5.129405 4.996336 5.426471 6.425872 7.731070 6.587389 2.513604 4.350847 8.681364 0.000000 10.039552 9.014324 5.431069 5.774348 3.916047 4.786590 3.429396 6.299964 7.124783 5.480339 3.449828 2.177827 7.600674 6.880555 2.177468 1.095913 10.065330 11.441192 5.947557 6.359928 6.153712 7.343474 7.953032 5.155962 4.351898 2.510721 7.566950 2.499414 0.000000 3.222490 1.023114 5.957763 4.503461 6.808250 4.738999 6.212710 6.522456 3.380618 3.935074 8.213423 7.213896 2.077231 2.528447 8.991760 8.553736 2.061040 2.504958 6.284095 7.603091 6.512960 6.180985 3.744492 4.613679 8.823190 7.110205 2.276358 10.079652 9.384123 0.000000 3.179100 2.760152 7.597145 6.347217 8.709847 6.917077 8.359121 7.742324 5.014065 6.317414 10.083829 9.477716 4.132683 4.951619 11.027690 10.755479 2.190389 1.105909 7.865250 8.781456 7.713185 7.098670 4.855289 7.054549 10.523843 9.473140 4.744133 12.086572 11.646838 2.561376 0.000000 2.560186 3.367981 7.623231 6.583457 8.919820 7.430722 8.812162 7.705072 5.180866 7.092230 10.239978 10.057982 4.673368 5.795712 11.329333 11.245771 2.148211 1.099089 7.664994 8.643275 7.893657 6.892927 4.688625 7.967806 10.526451 10.208431 5.822719 12.347682 12.213103 3.573285 1.791854 0.000000 3.184410 2.760162 7.602013 6.351668 8.716510 6.923137 8.366358 8.016698 5.016510 6.323680 10.091361 9.486084 4.135964 4.956686 11.036420 10.764503 2.190746 1.105879 7.652609 9.018602 8.201635 7.386825 4.855298 7.061476 10.530902 9.481457 4.749315 12.095746 11.656453 2.559197 1.790930 1.791870 0.000000 C16H15NO 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 0 222.1772999999999 AuxInfo=1/0/N:8,18,15,16,11,12,14,10,9,3,17,13,5,7,6,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33O1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s6;s5;s7;s2s9;s10s13;s11;s12s15;s1s2;s17;s3;s8;s8;s8;s9;s10;s11;s12;s14;s15;s16;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1524001 0.2086286 0.1791438 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= 49251 LenC2= 8490 LenP2D= 27966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.73D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 203 203 203 203 203 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -747.391354998732 -747.340908963653 0.050446035079 -747.580364045622 -0.239455081969 -747.595470532431 -0.015106486808 -747.718503372755 -0.123032840324 -747.723863573922 -0.005360201167 -747.724478097922 -0.000614524000 -747.724621257393 -0.000143159471 -747.724632101751 -0.000010844357 -747.724633836989 -0.000001735239 -747.724732654133 -0.000098817143 -747.724732924178 -0.000000270046 -747.724732828636 0.000000095543 -747.724732994779 -0.000000166144 -747.724733002416 -0.000000007637 -747.724733003064 -0.000000000648 -747.724733003162 -0.000000000098 -747.724733003166 -0.000000000004 -747.724733003 18 7.439091543995e+02 -4.116643299264e+03 1.436213528790e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 402653184 MDV= 157066311 LenX= 157066311 LenY= 157021770 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139765. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.26D-15 1.00D-09 XBig12= 8.01D+02 2.36D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.26D-15 1.00D-09 XBig12= 1.22D+02 2.83D+00. 99 vectors produced by pass 2 Test12= 9.26D-15 1.00D-09 XBig12= 6.50D-01 6.09D-02. 99 vectors produced by pass 3 Test12= 9.26D-15 1.00D-09 XBig12= 3.19D-04 1.49D-03. 70 vectors produced by pass 4 Test12= 9.26D-15 1.00D-09 XBig12= 6.51D-08 2.15D-05. 11 vectors produced by pass 5 Test12= 9.26D-15 1.00D-09 XBig12= 8.34D-12 2.04D-07. 2 vectors produced by pass 6 Test12= 9.26D-15 1.00D-09 XBig12= 1.89D-15 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 479 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.185 0.211 186.861 1.772 -8.048 86.195 555.888 6.623 412.971 2.373 -32.467 137.566 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2289.700S 2018-03-16T20:56:29.000+01:00 -18.74098 -14.04670 -10.01162 -9.95627 -9.91294 -9.91202 -9.90960 -9.90886 -9.90847 -9.90796 -9.90720 -9.90549 -9.90291 -9.90254 -9.90229 -9.90164 -9.89814 -9.88657 -0.95389 -0.86649 -0.80555 -0.76466 -0.73036 -0.70220 -0.67961 -0.67281 -0.65301 -0.64151 -0.59351 -0.57625 -0.54439 -0.53553 -0.51564 -0.50987 -0.47315 -0.46065 -0.43373 -0.42547 -0.41132 -0.41089 -0.39729 -0.39314 -0.38566 -0.38320 -0.36844 -0.36512 -0.35866 -0.35031 -0.34825 -0.34392 -0.33380 -0.31769 -0.31386 -0.31024 -0.30215 -0.28504 -0.28311 -0.27472 -0.23084 -0.22466 -0.21684 -0.20653 -0.18132 -0.06377 -0.04403 -0.02844 -0.02556 0.01403 0.04215 0.08044 0.08793 0.09751 0.10025 0.10379 0.11954 0.12218 0.12790 0.12936 0.13433 0.14237 0.14494 0.15689 0.16795 0.17207 0.17500 0.17756 0.18500 0.18711 0.19295 0.20131 0.21263 0.21806 0.22784 0.23341 0.24703 0.25014 0.25355 0.26122 0.26602 0.27336 0.27687 0.28036 0.28643 0.28918 0.30473 0.30611 0.31077 0.32413 0.33065 0.33289 0.34175 0.34599 0.35963 0.36199 0.37239 0.37312 0.37957 0.38358 0.38690 0.39164 0.39990 0.41043 0.41621 0.41833 0.41976 0.42191 0.43320 0.43980 0.44959 0.46967 0.47881 0.48657 0.48993 0.50317 0.50642 0.52260 0.53487 0.53855 0.55679 0.56295 0.58808 0.59502 0.60194 0.61282 0.61723 0.63127 0.64496 0.65388 0.67222 0.71442 0.72313 0.73464 0.75248 0.76775 0.77581 0.80365 0.82747 0.84405 0.85121 0.88069 0.91324 0.92881 0.93723 0.95699 0.95973 0.97132 0.98317 1.00069 1.01178 1.02285 1.04259 1.04516 1.07666 1.10418 1.12748 1.13901 1.15466 1.15735 1.16172 1.18835 1.21068 1.21998 1.23009 1.24586 1.26040 1.30524 1.39157 1.41809 1.44575 1.46968 1.49504 1.68455 22.28406 22.40775 22.45593 22.53627 22.58299 22.59850 22.60649 22.61136 22.63046 22.67366 22.68840 22.73021 22.73881 22.75415 22.80285 22.82605 31.48995 41.54136 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O 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 -0.261670 -0.449715 -0.413455 0.358766 0.314434 0.178070 0.170920 -0.701811 -0.598661 -0.389470 -0.444964 -0.400609 0.516233 -0.491530 -0.244060 -0.235888 0.208941 -0.800776 0.246212 0.219493 0.231417 0.233582 0.320340 0.239781 0.241323 0.236634 0.217361 0.224140 0.224050 0.309312 0.236471 0.269079 0.236049 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 O N C C C C C C C C C C C C C C C C -0.261670 -0.140403 -0.167243 0.358766 0.314434 0.178070 0.170920 -0.017319 -0.278321 -0.149689 -0.203641 -0.163974 0.516233 -0.274169 -0.019920 -0.011838 0.208941 -0.059178 0.00000 4.73208343e-01 -1.18411687e+00 1.69590732e-01 3.21184729e+02 2.11254681e-01 1.86861404e+02 1.77160479e+00 -8.04801443e+00 8.61951868e+01 -82.6679 -11.1140 -4.4458 0.0005 0.0007 0.0007 1.6745 40.0876 59.4482 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -82.6650 40.0861 59.4468 93.1585 101.2517 123.0533 135.3303 189.7787 195.5291 228.8373 257.0169 280.0016 344.3922 347.7086 365.1998 429.1572 448.5340 459.5245 520.3115 544.8899 550.0686 567.3597 574.5477 607.2571 643.1334 643.9278 654.1096 724.1394 738.5640 750.8493 759.7563 787.5004 791.6024 826.0678 875.5652 908.0746 929.8186 942.0044 943.7691 945.7503 982.9523 984.5944 989.8192 1000.6896 1021.5568 1029.2690 1053.2584 1067.3368 1105.6876 1134.9296 1152.3189 1168.8270 1188.8419 1213.7620 1218.7414 1235.8770 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