Gaussian 09 GINC-KIMIK2073 CBGUSER 000184499 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 198.11129999999991 0 1 AuxInfo=1/0/N:10,15,8,6,7,9,12,13,11,14,5,2,4,1,3/CRV:9.3,10.3,12.1,13.1/rA:34OO1OO1NCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1s2s9;s1;s3s12;s3s4s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s13;s13;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22486.inp" -scrdir="/scratch/" chk=000184499.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 000184499 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 16 16 16 16 14 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 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 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 0 0 2 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 (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 1 1 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 15 15 15 11 12 11 13 14 14 14 15 31 7 8 16 17 9 18 19 10 20 21 11 22 23 24 25 26 13 27 28 29 30 32 33 34 1.3816 1.453 1.2098 1.4576 1.3936 1.2149 1.3836 1.4765 1.0144 1.5325 1.535 1.1144 1.1055 1.5333 1.1106 1.1075 1.5273 1.1078 1.1068 1.5017 1.1122 1.1135 1.096 1.1064 1.0936 1.524 1.1086 1.1055 1.1056 1.1109 1.1025 1.1026 1.1188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 14 14 15 7 7 7 8 8 16 6 6 6 9 9 18 6 6 6 10 10 20 7 7 7 11 11 22 8 8 8 24 24 25 1 1 2 1 1 1 13 13 27 3 3 3 12 12 29 3 3 4 5 5 5 32 32 33 1 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 12 14 15 31 31 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 24 25 26 25 26 26 2 9 9 13 27 28 27 28 28 12 29 30 29 30 30 4 5 5 32 33 34 33 34 34 117.9203 115.929 119.1208 120.7056 118.3006 111.4976 109.8099 110.624 109.4171 109.9378 105.3696 112.2077 109.7128 110.1209 109.3583 108.986 106.2753 111.2811 109.9275 110.001 109.4716 109.9748 106.049 113.9127 109.8417 110.3802 108.3296 108.2121 105.8245 111.6098 110.8168 111.5235 106.68 107.7237 108.2826 120.9206 110.8122 128.2234 112.2099 101.0539 108.4957 112.0017 111.5293 111.0668 108.0621 102.4431 110.649 112.4843 112.7179 109.9911 123.6225 108.3304 128.0444 109.6104 112.0267 110.0574 109.2525 107.8146 107.9737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 11 14 14 14 13 13 15 15 31 31 14 14 14 31 31 31 8 8 8 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 22 22 23 23 1 1 1 27 27 27 28 28 28 1 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 2 9 13 27 28 12 29 30 4 5 3 4 3 4 32 33 34 32 33 34 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 24 25 26 24 25 26 24 25 26 1 2 1 2 1 2 3 29 30 3 29 30 3 29 30 -0.4727 -178.2559 -69.587 170.9362 54.0931 104.1597 -136.9007 -19.6886 13.0265 -166.4119 -171.195 9.3987 -7.0357 173.558 -144.5051 94.0459 -26.0918 50.9543 -70.4947 169.3676 -178.371 59.8531 -56.7828 60.1862 -61.5898 -178.2256 -55.6994 -177.4753 65.8888 -170.0623 -48.6141 67.803 -48.3915 73.0567 -170.5263 66.8737 -171.6781 -55.2611 -68.0293 170.2538 53.9381 53.9489 -67.768 175.9164 169.7352 48.0183 -68.2973 -56.2587 62.485 -176.8035 -177.9724 -59.2287 61.4827 65.8912 -175.3651 -54.6536 -39.8642 142.5567 82.6857 -94.8934 -163.0205 19.4004 -90.4333 157.2168 32.1588 22.418 -89.9318 145.0101 147.5997 35.2499 -89.8082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 204 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 34 34 34 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= 8256 NPrTT= 41413 LenC2= 7693 LenP2D= 25159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.64D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00233 0.00300 0.00336 0.00372 0.00402 0.00763 0.00814 0.01023 0.01538 0.01715 0.02014 0.03273 0.03509 0.03525 0.03645 0.04287 0.04506 0.04798 0.04835 0.04892 0.05301 0.05323 0.05489 0.05630 0.05773 0.05987 0.06926 0.07141 0.07602 0.08062 0.08304 0.08327 0.08512 0.09600 0.11540 0.11830 0.12186 0.12195 0.12368 0.13163 0.13896 0.14223 0.15399 0.15828 0.15898 0.16008 0.16025 0.16108 0.16145 0.21556 0.21743 0.21945 0.22102 0.22540 0.23042 0.24116 0.24930 0.25089 0.25919 0.27404 0.28140 0.29050 0.29197 0.29466 0.29785 0.30565 0.31731 0.32056 0.32277 0.32335 0.32412 0.32562 0.32714 0.32832 0.32864 0.32899 0.32971 0.33007 0.33109 0.33160 0.33306 0.33413 0.33461 0.34213 0.34463 0.35037 0.37030 0.37774 0.45166 0.46692 0.47175 0.49451 0.56092 0.79793 0.97795 RFO step: Lambda=-8.26163070D-08. 1 2 3 0.00225933 0.00000197 0.00000000 0.00000128 0.00000006 0.00000006 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 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 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 2.66325 2.80800 2.36613 2.79702 2.67479 2.37803 2.59579 2.76832 1.92769 2.91843 2.92007 2.09195 2.09793 2.93533 2.09135 2.09528 2.91792 2.09678 2.09799 2.86775 2.09220 2.08554 2.09128 2.08884 2.09066 2.88515 2.08092 2.08943 2.08774 2.08469 2.08934 2.08986 2.08158 2.02204 2.03446 2.13377 2.04547 2.10394 1.96470 1.91600 1.91324 1.88933 1.91105 1.86684 1.98177 1.91425 1.91339 1.90131 1.88222 1.86723 1.96234 1.89742 1.91437 1.90540 1.92168 1.85960 1.98424 1.90634 1.92880 1.88229 1.86947 1.88992 1.93789 1.92032 1.94889 1.88372 1.88025 1.89073 2.13459 1.93482 2.21352 1.95865 1.82169 1.90666 1.93616 1.90630 1.93331 1.91967 1.85016 1.91311 1.91121 1.95124 1.91576 2.17553 1.89827 2.20935 1.94096 1.94354 1.88546 1.90066 1.89690 1.89522 0.00288 -3.11593 -1.49171 2.69346 0.62516 2.01394 -2.20468 -0.13813 0.05627 -3.09248 -3.12501 0.00925 0.01425 -3.13467 -2.11129 2.04861 -0.03107 1.03270 -1.09058 3.11292 -3.11191 1.03974 -1.00559 1.06545 -1.06609 -3.11141 -0.98034 -3.11188 1.12598 -3.06639 -0.95462 1.07240 -0.94533 1.16645 -3.08972 1.08399 -3.08743 -1.06041 -1.10800 3.07218 0.99476 1.03070 -1.07231 3.13345 3.05140 0.94839 -1.12903 -1.02810 1.05615 -3.12690 -3.13529 -1.05104 1.04910 1.11219 -3.08674 -0.98661 -1.06025 2.10540 1.05624 -2.06129 3.08709 -0.03044 -1.27983 2.97683 0.84976 0.75039 -1.27614 2.87998 2.88628 0.85975 -1.26732 -0.00002 0.00000 0.00003 -0.00011 -0.00004 -0.00010 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00005 -0.00002 0.00000 -0.00002 -0.00003 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 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00006 0.00008 -0.00012 -0.00002 -0.00006 0.00007 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00005 -0.00006 0.00000 0.00002 -0.00007 -0.00003 0.00002 -0.00006 0.00000 0.00000 0.00001 0.00006 0.00004 0.00010 -0.00004 0.00003 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00016 0.00002 -0.00004 0.00003 0.00004 -0.00004 -0.00002 0.00003 0.00000 -0.00001 -0.00005 0.00000 0.00004 0.00003 0.00002 -0.00003 -0.00002 0.00003 -0.00002 0.00006 -0.00010 0.00005 -0.00005 -0.00003 -0.00003 0.00002 0.00011 -0.00002 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0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00008 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00002 0.00003 -0.00002 0.00001 -0.00010 0.00009 -0.00006 0.00006 0.00000 0.00001 -0.00008 -0.00003 0.00008 -0.00002 0.00004 0.00002 -0.00003 0.00002 0.00005 0.00000 -0.00006 0.00005 -0.00004 0.00002 0.00005 -0.00004 -0.00005 0.00004 0.00003 -0.00005 0.00004 -0.00007 0.00001 0.00003 0.00003 0.00008 -0.00009 -0.00004 -0.00002 -0.00007 -0.00004 0.00010 0.00012 -0.00017 -0.00004 0.00007 -0.00004 0.00006 0.00017 -0.00010 0.00017 -0.00015 -0.00014 0.00006 0.00002 -0.00009 0.00007 0.00008 -0.00004 -0.00008 0.00000 -0.00001 0.00004 -0.00007 0.00022 -0.00032 -0.00037 -0.00033 -0.00138 -0.00153 -0.00143 -0.00009 -0.00002 -0.00040 -0.00033 -0.00009 -0.00002 0.00163 0.00160 0.00162 0.00131 0.00128 0.00130 0.00040 0.00035 0.00043 0.00034 0.00030 0.00038 0.00036 0.00031 0.00039 0.00025 0.00032 0.00025 0.00021 0.00028 0.00021 0.00029 0.00037 0.00030 -0.00006 -0.00017 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-0.00005 -0.00004 0.00001 -0.00006 0.00003 0.00062 0.00065 -0.00014 -0.00040 -0.00039 -0.00237 -0.00243 -0.00233 -0.00083 -0.00103 -0.00088 -0.00108 0.00026 0.00006 0.00229 0.00223 0.00224 0.00111 0.00106 0.00107 0.00064 0.00059 0.00069 0.00055 0.00051 0.00060 0.00061 0.00057 0.00066 -0.00004 0.00012 0.00012 -0.00009 0.00007 0.00007 0.00000 0.00016 0.00016 -0.00087 -0.00095 -0.00089 -0.00089 -0.00097 -0.00091 -0.00095 -0.00103 -0.00096 0.00013 0.00004 0.00002 0.00004 -0.00005 -0.00007 0.00005 -0.00004 -0.00006 -0.00076 -0.00072 -0.00072 -0.00068 -0.00068 -0.00064 0.00003 0.00009 0.00030 0.00013 0.00019 0.00040 0.00018 0.00024 0.00045 2.66316 2.80801 2.36619 2.79666 2.67470 2.37786 2.59588 2.76829 1.92769 2.91841 2.92003 2.09196 2.09795 2.93535 2.09136 2.09530 2.91782 2.09674 2.09801 2.86761 2.09222 2.08553 2.09129 2.08890 2.09067 2.88525 2.08090 2.08947 2.08775 2.08470 2.08938 2.08984 2.08161 2.02192 2.03439 2.13373 2.04549 2.10397 1.96475 1.91588 1.91319 1.88943 1.91103 1.86688 1.98173 1.91421 1.91345 1.90138 1.88224 1.86714 1.96237 1.89741 1.91438 1.90551 1.92153 1.85960 1.98423 1.90634 1.92872 1.88235 1.86951 1.88991 1.93788 1.92056 1.94900 1.88352 1.88029 1.89053 2.13456 1.93479 2.21359 1.95861 1.82166 1.90666 1.93641 1.90613 1.93331 1.92009 1.84998 1.91328 1.91105 1.95090 1.91585 2.17557 1.89822 2.20936 1.94107 1.94349 1.88542 1.90068 1.89683 1.89526 0.00349 -3.11527 -1.49185 2.69305 0.62478 2.01157 -2.20711 -0.14047 0.05544 -3.09351 -3.12589 0.00817 0.01452 -3.13461 -2.10900 2.05084 -0.02883 1.03381 -1.08952 3.11399 -3.11128 1.04033 -1.00490 1.06600 -1.06558 -3.11081 -0.97973 -3.11131 1.12664 -3.06643 -0.95450 1.07252 -0.94542 1.16652 -3.08965 1.08399 -3.08726 -1.06025 -1.10887 3.07123 0.99387 1.02981 -1.07328 3.13255 3.05045 0.94736 -1.13000 -1.02797 1.05619 -3.12688 -3.13525 -1.05109 1.04902 1.11224 -3.08678 -0.98667 -1.06102 2.10468 1.05552 -2.06197 3.08641 -0.03108 -1.27980 2.97692 0.85006 0.75052 -1.27595 2.88038 2.88646 0.85999 -1.26687 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000016 0.007964 0.002260 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.049659e-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 1 1 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 15 15 15 11 12 11 13 14 14 14 15 31 7 8 16 17 9 18 19 10 20 21 11 22 23 24 25 26 13 27 28 29 30 32 33 34 1.4093 1.4859 1.2521 1.4801 1.4154 1.2584 1.3736 1.4649 1.0201 1.5444 1.5452 1.107 1.1102 1.5533 1.1067 1.1088 1.5441 1.1096 1.1102 1.5175 1.1071 1.1036 1.1067 1.1054 1.1063 1.5268 1.1012 1.1057 1.1048 1.1032 1.1056 1.1059 1.1015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 11 13 14 14 15 7 7 7 8 8 16 6 6 6 9 9 18 6 6 6 10 10 20 7 7 7 11 11 22 8 8 8 24 24 25 1 1 2 1 1 1 13 13 27 3 3 3 12 12 29 3 3 4 5 5 5 32 32 33 1 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 12 14 15 31 31 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 24 25 26 25 26 26 2 9 9 13 27 28 27 28 28 12 29 30 29 30 30 4 5 5 32 33 34 33 34 34 115.8543 116.5658 122.2562 117.197 120.5467 112.569 109.7786 109.6203 108.2506 109.495 106.9622 113.5471 109.6783 109.629 108.9369 107.8433 106.9846 112.4341 108.7141 109.6855 109.1712 110.1039 106.547 113.6886 109.2251 110.5124 107.8472 107.1127 108.2845 111.0328 110.0261 111.6633 107.929 107.7306 108.3308 122.3029 110.8571 126.8253 112.2227 104.3752 109.2437 110.9335 109.2231 110.7706 109.989 106.0062 109.6131 109.5041 111.7977 109.7648 124.6489 108.7631 126.5866 111.209 111.3564 108.0288 108.9 108.6841 108.5884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 12 12 11 11 11 14 14 14 13 13 15 15 31 31 14 14 14 31 31 31 8 8 8 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 22 22 23 23 1 1 1 27 27 27 28 28 1 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 2 9 13 27 28 12 29 30 4 5 3 4 3 4 32 33 34 32 33 34 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 24 25 26 24 25 26 24 25 26 1 2 1 2 1 2 3 29 30 3 29 30 3 29 0.1649 -178.5294 -85.4686 154.3237 35.8193 115.3901 -126.3187 -7.9145 3.2239 -177.1861 -179.0501 0.5299 0.8167 -179.6033 -120.968 117.3768 -1.7804 59.1695 -62.4856 178.3571 -178.2996 59.5725 -57.6161 61.0456 -61.0823 -178.2709 -56.1696 -178.2974 64.5139 -175.6913 -54.6956 61.4439 -54.1631 66.8325 -177.028 62.1079 -176.8964 -60.7569 -63.4835 176.0228 56.9955 59.0548 -61.4389 179.5337 174.8322 54.3386 -64.6888 -58.9057 60.5132 -179.1581 -179.6387 -60.2199 60.1088 63.7237 -176.8574 -56.5287 -60.748 120.6307 60.5183 -118.1031 176.8773 -1.744 -73.3287 170.5598 48.6878 42.9942 -73.1174 165.0106 165.3716 49.2601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.11129999999991 AuxInfo=1/0/N:10,15,8,6,7,9,12,13,11,14,5,2,4,1,3/CRV:9.3,10.3,12.1,13.1/rA:34OO1OO1NCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1s2s9;s1;s3s12;s3s4s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s13;s13;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.256142 0.000000 3.183516 4.282834 0.000000 3.571086 4.200839 2.300636 0.000000 4.500577 5.904980 2.251466 2.337134 0.000000 3.393469 3.978807 4.751665 3.197699 4.684783 0.000000 2.772565 3.637327 5.071449 4.145933 5.350673 1.532457 0.000000 4.493796 5.449025 5.330091 3.678639 4.579527 1.535047 2.535530 0.000000 2.374486 2.442656 5.174244 4.544093 6.040073 2.544753 1.533327 3.906624 0.000000 5.400477 6.161523 5.425045 3.423754 4.308990 2.528032 3.883771 1.527324 5.068471 0.000000 1.381624 1.209772 4.064370 3.891324 5.390228 3.137697 2.544151 4.541115 1.501657 5.449605 0.000000 1.452975 2.694878 2.413488 3.667062 4.279718 4.560897 4.181049 5.574676 3.736015 6.237914 2.428987 0.000000 2.471419 3.014219 1.457634 2.732658 3.587750 4.620139 4.739149 5.578990 4.417035 5.870875 3.072552 1.524038 0.000000 3.547646 4.630076 1.393551 1.214910 1.383599 3.962895 4.634885 4.292154 5.059622 4.152074 4.256082 3.317770 2.417245 0.000000 5.563896 6.865154 3.638635 2.876014 1.476498 4.835028 5.768017 4.322713 6.694385 3.658697 6.295923 5.584832 4.869416 2.466321 0.000000 2.924864 3.497945 3.745472 2.133005 3.856401 1.114438 2.178982 2.176182 2.798757 2.682259 2.812623 3.834636 3.638814 2.958977 4.177602 0.000000 4.096862 4.099687 5.483210 3.725891 5.518700 1.105539 2.182691 2.176230 2.772610 2.833137 3.486882 5.245120 5.191719 4.687199 5.578480 1.765584 0.000000 2.415037 3.948577 4.630151 4.105183 4.840507 2.174858 1.110600 2.780660 2.171052 4.131584 2.755037 3.748693 4.477180 4.301229 5.376070 2.523768 3.098215 0.000000 3.771017 4.532155 6.143528 5.140168 6.253416 2.177728 1.107453 2.761229 2.163895 4.225247 3.474446 5.207363 5.840945 5.649382 6.525984 3.099893 2.564344 1.774619 0.000000 4.315681 5.700902 5.052243 3.792740 4.138708 2.177786 2.697382 1.107794 4.159647 2.165161 4.681046 5.328598 5.473008 4.091844 3.958388 2.600753 3.090143 2.481112 2.959806 0.000000 5.250463 6.102375 6.403192 4.759594 5.649554 2.177980 2.849710 1.106797 4.245145 2.170864 5.166191 6.453801 6.577779 5.396316 5.308584 3.091919 2.485311 3.236381 2.627291 1.769220 0.000000 2.814555 2.991431 5.900882 5.543614 6.844294 3.497601 2.178445 4.703662 1.112157 5.995529 2.131265 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2.808491 3.637338 4.779603 4.791493 5.671184 4.548526 6.141615 3.239478 1.526757 0.000000 3.610643 4.867058 1.415440 1.258400 1.373631 4.229394 4.551811 4.426706 5.108018 4.738260 4.381196 3.487480 2.463353 0.000000 5.661971 7.081916 3.669767 2.914508 1.464932 5.228431 5.661657 4.635108 6.710171 4.734028 6.412980 5.817336 4.934440 2.486124 0.000000 3.275810 3.277611 4.077748 2.489955 4.417180 1.107014 2.183481 2.164406 2.850573 2.746186 2.827387 4.132036 3.847723 3.409583 4.762975 0.000000 4.361495 3.849512 5.809774 4.229321 6.073796 1.110177 2.183802 2.182943 2.811247 2.830145 3.474799 5.460896 5.453087 5.166285 6.230363 1.781870 0.000000 2.661227 3.963490 4.294405 3.763553 4.471597 2.181952 1.106693 2.813607 2.180205 4.223400 2.809309 4.007348 4.409676 3.927475 4.920500 2.524444 3.098568 0.000000 3.944967 4.490609 5.970125 5.083785 6.099413 2.182868 1.108775 2.798213 2.167399 4.258177 3.497212 5.392272 5.882716 5.518707 6.327265 3.098595 2.546900 1.780742 0.000000 4.671941 5.548453 4.905675 3.269934 4.047744 2.172347 2.761471 1.109567 4.230667 2.177300 4.716433 5.670365 5.386899 3.821716 3.723740 2.528537 3.091401 2.546975 3.069095 0.000000 5.535942 5.930263 6.429746 4.710471 5.810331 2.185424 2.830384 1.110206 4.265609 2.189810 5.173027 6.735342 6.641567 5.444222 5.461668 3.086630 2.522271 3.188887 2.603711 1.779146 0.000000 2.653702 3.147785 5.573656 5.546763 6.530490 3.532099 2.184285 4.749597 1.107146 6.070096 2.135084 4.046608 5.077384 5.721243 7.255696 3.863629 3.802059 2.515373 2.452988 4.880123 4.909397 0.000000 3.334015 2.593492 5.965397 5.367394 6.922294 2.831408 2.198212 4.264377 1.103618 5.304333 2.122864 4.568570 5.256370 5.911900 7.520840 3.186367 2.599054 3.100708 2.539077 4.774499 4.455343 1.791767 0.000000 6.334801 6.024090 6.665640 4.437102 6.188945 2.826467 4.286189 2.198977 5.321322 1.106656 5.750597 7.188075 6.670194 5.567962 5.790441 3.083140 2.637695 4.804041 4.518942 3.105861 2.568304 6.287591 5.235510 0.000000 5.596006 5.672050 5.211572 2.875306 4.557635 2.823131 4.232266 2.185189 5.295367 1.105364 5.354225 6.207888 5.435504 3.993846 4.165836 2.545432 3.206613 4.385621 4.786960 2.515179 3.104381 6.259476 5.519822 1.788757 0.000000 6.770439 7.029122 6.586787 4.371506 5.515408 3.535068 4.769029 2.206678 6.100689 1.106327 6.532108 7.596651 6.980255 5.292122 4.749052 3.775731 3.836608 4.925998 4.943459 2.539570 2.531749 6.941623 6.289214 1.787278 1.793042 0.000000 2.057435 3.741341 2.605002 4.455309 4.550090 5.579294 4.951591 6.550092 4.435841 7.426599 3.289421 1.101173 2.178284 3.800261 5.927895 4.965401 6.308841 4.384640 5.882595 6.144736 7.316735 4.469008 5.324424 8.003986 6.947579 8.238000 0.000000 2.124501 2.416443 3.402859 4.641152 5.537856 5.353942 4.928137 6.605761 4.028025 7.337665 2.574304 1.105677 2.159888 4.431066 6.834870 4.658616 5.803096 4.753611 5.913011 6.495663 7.392720 4.269750 4.611192 7.683820 6.838593 8.297256 1.816219 0.000000 3.441317 3.960641 2.076799 3.592595 4.246726 5.811985 5.872503 6.698452 5.525439 7.046503 4.123080 2.162836 1.104787 3.188839 5.579552 4.833190 6.420408 5.510057 6.966284 6.422528 7.695480 6.023248 6.166571 7.540734 6.253747 7.871822 2.599987 2.421037 0.000000 2.706098 2.876216 2.122241 2.308742 3.848852 4.110661 4.415922 5.048666 4.235431 5.359464 2.985045 2.190621 1.103173 2.498795 4.931781 3.084035 4.666054 4.244869 5.524250 4.940075 6.054775 4.971305 4.783660 5.780497 4.623650 6.261427 3.093599 2.606155 1.806052 0.000000 4.773808 6.540644 2.335674 3.222637 1.020089 5.828062 5.844208 5.754732 6.491977 6.190082 5.877723 4.550275 3.813560 2.051416 2.169238 5.215157 6.873618 4.941528 6.655193 4.860464 6.618884 6.847131 7.446546 7.167102 5.564486 6.484747 4.348708 5.594979 4.292731 4.285988 0.000000 5.904205 7.515814 4.297696 3.684074 2.130810 5.384029 5.626955 4.643011 6.792914 4.959153 6.696232 6.243942 5.586110 3.223946 1.105632 5.126185 6.428350 4.797913 6.137350 3.604099 5.292805 7.219476 7.649663 6.058932 4.620521 4.854951 6.251625 7.308624 6.318791 5.648433 2.566418 0.000000 6.610249 7.971403 4.279738 3.653919 2.132842 6.231718 6.745291 5.590017 7.765821 5.482204 7.384564 6.602409 5.581146 3.205411 1.105907 5.707216 7.191540 6.020845 7.419181 4.726005 6.416129 8.329149 8.559006 6.511162 4.832634 5.384742 6.674599 7.593481 6.064278 5.605524 2.586534 1.799326 0.000000 5.607092 6.725407 3.921484 2.450828 2.087635 4.537335 5.227878 3.837257 6.346657 3.716299 6.128290 5.886030 4.953558 2.541760 1.101524 4.083056 5.457738 4.666429 5.883237 3.067797 4.714587 7.019330 7.039496 4.755563 3.109934 3.733343 6.189672 6.834235 5.665248 4.706171 3.018429 1.793341 1.792489 0.000000 0.5482179 0.4786350 0.2937264 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= 187 187 187 187 187 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8256 NPrTT= 41413 LenC2= 7638 LenP2D= 24777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.32D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 186 186 186 186 186 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -746.784450801142 -746.727272823402 0.057177977740 -747.038941143864 -0.311668320463 -747.076841365173 -0.037900221309 -747.174221852320 -0.097380487147 -747.178942977611 -0.004721125291 -747.179370459961 -0.000427482350 -747.179518326368 -0.000147866407 -747.179526748303 -0.000008421935 -747.179512614849 0.000014133454 -747.179512735915 -0.000000121066 -747.179512846931 -0.000000111015 -747.179512900677 -0.000000053746 -747.179512914289 -0.000000013612 -747.179512915643 -0.000000001354 -747.179512915662 -0.000000000019 -747.179512915664 -0.000000000001 -747.179512916 17 7.443188945543e+02 -3.955804109476e+03 1.360212208809e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326707. IVT= 126906 IEndB= 126906 NGot= 402653184 MDV= 244702018 LenX= 244702018 LenY= 244666233 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.95147819e-01 -3.33494886e-01 -1.14170109e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 7 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 0.008160477 0.013877027 -0.019281719 -0.025750708 -0.029647548 0.056285893 0.007463814 -0.007235322 -0.007563735 -0.012275147 0.043757120 0.040105885 0.006508921 0.017376561 0.013652847 0.001574126 -0.006979994 -0.000657086 -0.000207894 0.002031501 -0.006352509 0.000240661 0.000090534 0.000383183 -0.011357807 0.011902816 0.002205668 0.005426073 -0.002293945 0.001973077 0.012035843 0.024634305 -0.037389836 -0.005974430 -0.008269518 -0.004518445 -0.001024991 -0.011327237 0.006776096 0.024898534 -0.039161062 -0.043723159 -0.004277329 0.004609559 -0.001218155 -0.001191684 0.005901971 -0.002923743 -0.001759053 0.003239245 0.001141392 -0.000949129 0.001501701 0.002823245 -0.000679544 0.001538138 0.000730942 -0.000552923 -0.001468070 -0.000831930 -0.001051207 0.001603123 -0.000479605 0.001525613 -0.002481040 0.000777135 0.001790885 -0.004103594 -0.003204416 -0.002310142 0.002942693 0.005645480 -0.005754300 0.005877777 0.002024681 0.007058726 0.004834273 -0.002893181 -0.000284105 -0.007048057 0.007072587 0.001130002 -0.002557364 0.001066541 -0.007745740 0.001958792 0.000170079 0.000223829 -0.004810731 -0.004342934 -0.004622380 -0.005320846 -0.001725401 0.001104584 0.000355343 -0.000723382 0.002654829 -0.001093807 0.001495155 0.005971595 -0.014234344 -0.006500652 0.056285893 0.013119820 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -747.200467950688 -747.200556167490 -0.000088216802 -747.200556127841 0.000000039649 -747.200494409345 0.000061718496 -747.200491735242 0.000002674103 -747.200495164366 -0.000003429124 -747.200495154993 0.000000009373 -747.200495169702 -0.000000014709 -747.200495170130 -0.000000000429 -747.200495170359 -0.000000000229 -747.200495170382 -0.000000000023 -747.200495170 11 7.436376105196e+02 -3.900814960087e+03 1.333201273361e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326707. IVT= 126906 IEndB= 126906 NGot= 402653184 MDV= 244702018 LenX= 244702018 LenY= 244666233 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13242 0.85927 0.95191 0.90038 1.20498 1.00792 1.19768 0.41057 0.20075 0.39281 1.13253 0.85915 0.97623 0.85462 1.06843 1.26152 1.04706 0.37598 0.42043 0.24809 1.13236 0.85938 0.94630 0.88866 1.06082 1.14131 1.22386 0.27191 0.34722 0.43475 1.13250 0.85921 0.96976 0.86032 1.21508 1.09489 1.07810 0.43659 0.32281 0.33527 1.15908 0.83132 0.82062 0.68474 1.01732 1.03573 1.07671 0.20086 0.23325 0.31001 1.17429 0.81425 0.72365 0.62513 0.87363 0.91511 0.87176 0.07129 0.16522 0.11820 1.17431 0.81424 0.72493 0.63005 0.85532 0.90376 0.89150 0.07982 0.15747 0.14543 1.17432 0.81427 0.72531 0.60854 0.86992 0.90065 0.87640 0.08959 0.15172 0.12763 1.17425 0.81415 0.72530 0.66993 0.90260 0.85595 0.92530 0.14563 0.11636 0.17154 1.17426 0.81436 0.72405 0.69225 0.89736 0.92294 0.88074 0.20043 0.23862 0.16762 1.17472 0.81389 0.81206 0.25964 0.72527 0.86630 0.82118 0.13877 0.04813 0.07558 1.17441 0.81417 0.75067 0.60156 0.93671 0.72134 0.93306 0.10721 0.08390 0.16334 1.17440 0.81417 0.74878 0.61521 0.73152 0.99574 0.86618 0.02869 0.20128 0.11111 1.17454 0.81443 0.80239 0.12403 0.82313 0.80820 0.83123 0.07722 0.10090 0.10733 1.17424 0.81446 0.73161 0.69955 0.86129 0.86170 0.96772 0.13894 0.14632 0.21353 0.51128 0.24513 0.51331 0.30574 0.51170 0.27059 0.51388 0.28902 0.51429 0.29740 0.51449 0.30047 0.50741 0.26444 0.50871 0.26280 0.51117 0.28285 0.50872 0.25007 0.51203 0.28446 0.51214 0.25053 0.50645 0.26353 0.51231 0.26737 0.50351 0.21800 0.49064 0.18169 0.51123 0.25979 0.51125 0.25761 0.50473 0.22265 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 O O O O N 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 -0.258691 -0.244060 -0.306573 -0.304542 -0.369642 -0.352520 -0.376829 -0.338349 -0.501018 -0.712632 0.264460 -0.286363 -0.287085 0.336593 -0.609348 0.243592 0.180950 0.217702 0.197097 0.188305 0.185040 0.228151 0.228495 0.205976 0.241214 0.203508 0.237325 0.230015 0.220320 0.278490 0.327673 0.228980 0.231140 0.272625 0.00000 8.66312076e-01 -6.09658983e-01 -1.26118678e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2019 -1.5496 -3.2056 4.1864 -84.0798 -82.4945 -94.0423 -3.2437 -1.1043 -0.6030 2.7924 4.3777 -7.1701 -3.2437 -1.1043 -0.6030 45.5586 -51.4204 -2.7333 -20.8741 -12.8082 -40.6016 6.7755 -13.5718 2.7125 5.4284 -2312.9520 -2185.9960 -445.7448 -79.9126 28.3551 2.5408 -47.3224 21.6687 -33.4930 -744.3962 -494.4251 -427.7191 12.3671 -10.0533 -27.9013 0 -747.2004952 8.461E-9 2.782E-5 2.0761035,3.2546986,-5.3308022,-2.4116131,-0.8210329,-0.4483138 C01 [X(C10H19N1O4)] 0.8663121 -0.609659 -1.2611868 @ 0.000005827 0.000020081 -0.000001284 -0.000013284 -0.000022391 0.000025641 -0.000040400 -0.000006650 0.000094348 0.000020178 -0.000074742 -0.000067521 0.000035323 -0.000005195 -0.000012530 0.000017610 0.000001936 -0.000007296 -0.000008797 -0.000003189 0.000010993 0.000001095 -0.000003814 0.000021541 0.000006285 -0.000038468 0.000007653 -0.000017120 0.000010373 -0.000061944 0.000023456 0.000033848 -0.000029678 -0.000027069 -0.000008213 0.000018070 0.000134357 0.000037971 -0.000069164 -0.000078405 0.000071923 0.000072445 -0.000005225 -0.000011633 0.000001090 -0.000008354 -0.000005843 -0.000002398 -0.000004541 0.000001960 -0.000006379 0.000006961 0.000000107 -0.000000614 0.000001186 -0.000006996 -0.000014957 -0.000009392 0.000003981 -0.000009984 0.000004884 0.000004652 -0.000004972 -0.000010605 0.000002491 -0.000003206 -0.000000195 -0.000005683 -0.000000686 -0.000003299 -0.000003719 0.000006541 0.000006023 0.000002939 0.000019459 0.000002696 0.000001752 0.000002361 -0.000013572 0.000004902 -0.000001860 0.000001550 -0.000000296 0.000018147 -0.000003721 -0.000009238 -0.000014758 -0.000018409 0.000001925 0.000007929 0.000002045 -0.000007949 0.000007601 -0.000001896 0.000007787 -0.000004442 -0.000001473 0.000000623 -0.000004803 -0.000003718 0.000004768 0.000004658 198.11129999999991 AuxInfo=1/0/N:10,15,8,6,7,9,12,13,11,14,5,2,4,1,3/CRV:9.3,10.3,12.1,13.1/rA:34OO1OO1NCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1s2s9;s1;s3s12;s3s4s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s13;s13;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000184499 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H19NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.11129999999991 0 1 AuxInfo=1/0/N:10,15,8,6,7,9,12,13,11,14,5,2,4,1,3/CRV:9.3,10.3,12.1,13.1/rA:34OO1OO1NCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1s2s9;s1;s3s12;s3s4s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s13;s13;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23413.inp" -scrdir="/scratch/" chk=000184499-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 000184499 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 16 16 16 16 14 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 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 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 0 0 2 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 (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| 0.000182 0.000044 0.072136 0.029671 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.467204e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1076.7755955261 188 436 188 59 59 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 34 34 34 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 0 198.11129999999991 AuxInfo=1/0/N:10,15,8,6,7,9,12,13,11,14,5,2,4,1,3/CRV:9.3,10.3,12.1,13.1/rA:34OO1OO1NCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1s2s9;s1;s3s12;s3s4s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s13;s13;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332379 0.000000 3.075974 4.490129 0.000000 3.753195 4.468123 2.369054 0.000000 4.574481 6.125484 2.267404 2.351812 0.000000 3.706338 3.781105 4.930086 3.409863 5.049874 0.000000 2.985709 3.583968 4.944673 4.111614 5.274836 1.544368 0.000000 4.861964 5.269397 5.454036 3.620558 4.894568 1.545234 2.569943 0.000000 2.410830 2.479616 5.108696 4.740292 6.040277 2.591248 1.553311 3.966367 0.000000 5.875529 5.960669 5.928838 3.704707 5.214286 2.567699 3.945597 1.544099 5.158495 0.000000 1.409329 1.252103 4.089889 4.115982 5.494570 3.147569 2.570959 4.576646 1.517549 5.527830 0.000000 1.485930 2.740667 2.463067 3.854620 4.511051 4.828026 4.380932 5.923524 3.786569 6.707783 2.453704 0.000000 2.501003 3.312974 1.480117 2.808491 3.637338 4.779603 4.791493 5.671184 4.548527 6.141615 3.239478 1.526757 0.000000 3.610642 4.867057 1.415440 1.258399 1.373631 4.229394 4.551810 4.426705 5.108017 4.738260 4.381195 3.487479 2.463353 0.000000 5.661970 7.081915 3.669767 2.914508 1.464931 5.228431 5.661656 4.635108 6.710170 4.734028 6.412979 5.817336 4.934439 2.486124 0.000000 3.275809 3.277611 4.077748 2.489955 4.417179 1.107015 2.183481 2.164406 2.850573 2.746186 2.827387 4.132036 3.847723 3.409582 4.762974 0.000000 4.361495 3.849512 5.809773 4.229321 6.073795 1.110177 2.183802 2.182943 2.811246 2.830144 3.474799 5.460896 5.453086 5.166284 6.230362 1.781870 0.000000 2.661226 3.963490 4.294405 3.763554 4.471597 2.181951 1.106692 2.813607 2.180204 4.223399 2.809308 4.007348 4.409676 3.927475 4.920500 2.524444 3.098567 0.000000 3.944966 4.490609 5.970125 5.083785 6.099413 2.182868 1.108775 2.798214 2.167398 4.258177 3.497212 5.392272 5.882716 5.518707 6.327265 3.098595 2.546900 1.780742 0.000000 4.671940 5.548453 4.905675 3.269935 4.047744 2.172347 2.761470 1.109567 4.230666 2.177301 4.716433 5.670365 5.386899 3.821715 3.723740 2.528537 3.091401 2.546974 3.069094 0.000000 5.535942 5.930263 6.429746 4.710471 5.810331 2.185424 2.830384 1.110207 4.265608 2.189811 5.173027 6.735342 6.641567 5.444222 5.461668 3.086630 2.522271 3.188886 2.603711 1.779146 0.000000 2.653702 3.147785 5.573656 5.546764 6.530490 3.532099 2.184285 4.749597 1.107146 6.070096 2.135085 4.046608 5.077384 5.721243 7.255696 3.863629 3.802059 2.515373 2.452988 4.880122 4.909397 0.000000 3.334015 2.593492 5.965397 5.367395 6.922294 2.831409 2.198212 4.264378 1.103618 5.304333 2.122864 4.568570 5.256370 5.911899 7.520840 3.186368 2.599054 3.100708 2.539077 4.774499 4.455343 1.791767 0.000000 6.334801 6.024090 6.665641 4.437103 6.188944 2.826467 4.286189 2.198978 5.321322 1.106656 5.750597 7.188075 6.670194 5.567962 5.790441 3.083141 2.637695 4.804041 4.518942 3.105862 2.568305 6.287591 5.235510 0.000000 5.596005 5.672050 5.211572 2.875306 4.557634 2.823131 4.232265 2.185188 5.295367 1.105364 5.354225 6.207888 5.435504 3.993846 4.165836 2.545431 3.206613 4.385621 4.786960 2.515179 3.104381 6.259476 5.519822 1.788757 0.000000 6.770439 7.029121 6.586787 4.371506 5.515408 3.535068 4.769029 2.206678 6.100689 1.106327 6.532107 7.596651 6.980256 5.292122 4.749053 3.775731 3.836607 4.925998 4.943459 2.539571 2.531749 6.941623 6.289214 1.787278 1.793041 0.000000 2.057435 3.741341 2.605001 4.455309 4.550089 5.579294 4.951591 6.550092 4.435841 7.426598 3.289420 1.101173 2.178284 3.800261 5.927895 4.965401 6.308840 4.384640 5.882595 6.144735 7.316735 4.469008 5.324424 8.003986 6.947578 8.237999 0.000000 2.124502 2.416443 3.402859 4.641152 5.537856 5.353942 4.928136 6.605760 4.028025 7.337665 2.574303 1.105678 2.159888 4.431066 6.834869 4.658616 5.803095 4.753611 5.913010 6.495663 7.392720 4.269750 4.611192 7.683819 6.838593 8.297256 1.816220 0.000000 3.441317 3.960642 2.076799 3.592595 4.246727 5.811985 5.872502 6.698452 5.525439 7.046503 4.123080 2.162836 1.104787 3.188839 5.579552 4.833190 6.420408 5.510057 6.966284 6.422528 7.695480 6.023248 6.166571 7.540734 6.253747 7.871822 2.599988 2.421037 0.000000 2.706099 2.876216 2.122241 2.308742 3.848852 4.110662 4.415922 5.048666 4.235431 5.359464 2.985045 2.190622 1.103173 2.498794 4.931781 3.084035 4.666054 4.244870 5.524250 4.940076 6.054775 4.971306 4.783661 5.780497 4.623651 6.261427 3.093599 2.606155 1.806052 0.000000 4.773807 6.540644 2.335674 3.222637 1.020089 5.828062 5.844208 5.754731 6.491977 6.190082 5.877722 4.550275 3.813560 2.051417 2.169237 5.215157 6.873617 4.941528 6.655193 4.860464 6.618883 6.847131 7.446546 7.167102 5.564486 6.484748 4.348708 5.594980 4.292732 4.285989 0.000000 5.904205 7.515815 4.297697 3.684074 2.130810 5.384029 5.626955 4.643010 6.792914 4.959153 6.696232 6.243943 5.586110 3.223946 1.105632 5.126185 6.428350 4.797914 6.137350 3.604099 5.292805 7.219476 7.649664 6.058933 4.620521 4.854951 6.251625 7.308625 6.318792 5.648433 2.566418 0.000000 6.610249 7.971403 4.279738 3.653919 2.132842 6.231719 6.745290 5.590017 7.765820 5.482204 7.384563 6.602409 5.581145 3.205411 1.105907 5.707216 7.191540 6.020845 7.419181 4.726005 6.416129 8.329149 8.559006 6.511162 4.832634 5.384742 6.674599 7.593480 6.064278 5.605523 2.586533 1.799326 0.000000 5.607092 6.725407 3.921484 2.450828 2.087634 4.537336 5.227877 3.837257 6.346657 3.716299 6.128290 5.886030 4.953558 2.541760 1.101524 4.083056 5.457738 4.666429 5.883237 3.067798 4.714587 7.019330 7.039497 4.755564 3.109934 3.733344 6.189672 6.834234 5.665248 4.706171 3.018429 1.793342 1.792489 0.000000 C10H19NO4 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 0 198.11129999999991 AuxInfo=1/0/N:10,15,8,6,7,9,12,13,11,14,5,2,4,1,3/CRV:9.3,10.3,12.1,13.1/rA:34OO1OO1NCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1s2s9;s1;s3s12;s3s4s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s13;s13;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5482179 0.4786350 0.2937264 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= 8256 NPrTT= 41413 LenC2= 7638 LenP2D= 24777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.32D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 186 186 186 186 186 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -746.800368475290 -746.655206518871 0.145161956419 -747.031269618083 -0.376063099213 -747.047928401563 -0.016658783479 -747.179324261889 -0.131395860326 -747.198848894426 -0.019524632538 -747.200224387529 -0.001375493102 -747.200516299071 -0.000291911542 -747.200535832439 -0.000019533367 -747.200497863566 0.000037968872 -747.200497846369 0.000000017198 -747.200498252732 -0.000000406364 -747.200498302771 -0.000000050038 -747.200498336241 -0.000000033470 -747.200498338577 -0.000000002337 -747.200498338586 -0.000000000009 -747.200498338665 -0.000000000079 -747.200498338665 0.000000000000 -747.200498339 18 7.436375824132e+02 -3.900814928064e+03 1.333201251787e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327023. IVT= 127222 IEndB= 127222 NGot= 402653184 MDV= 244701702 LenX= 244701702 LenY= 244665917 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= 17766 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161209737. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 7.61D-15 1.00D-09 XBig12= 1.26D+02 3.84D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 7.61D-15 1.00D-09 XBig12= 4.26D+01 2.30D+00. 102 vectors produced by pass 2 Test12= 7.61D-15 1.00D-09 XBig12= 9.86D-02 4.09D-02. 102 vectors produced by pass 3 Test12= 7.61D-15 1.00D-09 XBig12= 2.58D-05 4.59D-04. 50 vectors produced by pass 4 Test12= 7.61D-15 1.00D-09 XBig12= 1.77D-09 4.52D-06. 4 vectors produced by pass 5 Test12= 7.61D-15 1.00D-09 XBig12= 1.21D-13 4.16D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 462 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.706 5.334 134.940 -9.650 1.216 108.348 201.319 -1.303 208.054 -35.444 14.789 205.418 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1861.400S 2017-10-13T22:42:38.000+02:00 -18.80175 -18.79956 -18.75733 -18.74673 -14.03569 -10.04640 -10.02386 -9.95997 -9.95904 -9.93599 -9.90661 -9.89069 -9.87727 -9.87234 -9.86511 -1.00709 -1.00105 -0.92917 -0.92310 -0.85605 -0.72954 -0.70856 -0.68063 -0.65439 -0.61879 -0.59015 -0.54593 -0.53926 -0.51074 -0.50340 -0.48950 -0.44504 -0.43975 -0.42670 -0.41565 -0.40779 -0.40549 -0.39826 -0.38478 -0.37753 -0.37084 -0.36720 -0.35864 -0.35354 -0.34939 -0.33391 -0.32665 -0.30956 -0.30290 -0.29654 -0.28772 -0.27283 -0.26596 -0.26336 -0.26306 -0.24240 -0.23304 -0.22352 -0.22156 -0.04358 -0.00544 0.03692 0.05378 0.07166 0.07733 0.08850 0.10269 0.10779 0.11024 0.11924 0.12754 0.13652 0.14160 0.14508 0.15001 0.15281 0.15515 0.15964 0.16959 0.17123 0.18035 0.18600 0.19156 0.19275 0.19661 0.20321 0.21357 0.21737 0.22084 0.22997 0.24262 0.25090 0.25424 0.25930 0.26525 0.27321 0.28573 0.29396 0.30273 0.30506 0.30955 0.32106 0.32748 0.33619 0.34702 0.35793 0.36862 0.37985 0.38615 0.39008 0.40411 0.41039 0.42254 0.43477 0.44439 0.46083 0.47908 0.48521 0.49018 0.49594 0.51373 0.52087 0.54300 0.56117 0.57622 0.59788 0.62266 0.66094 0.69841 0.70882 0.74370 0.77227 0.79332 0.79721 0.82584 0.83858 0.84681 0.86962 0.87263 0.88206 0.91448 0.92529 0.93577 0.94777 0.96168 0.98279 1.00110 1.02213 1.03317 1.05019 1.06435 1.07333 1.08036 1.08359 1.11074 1.12866 1.14965 1.15491 1.15723 1.17670 1.18818 1.19642 1.23285 1.26738 1.28168 1.31220 1.36185 1.39483 1.47157 1.67512 1.69744 1.72089 1.73347 22.34156 22.40067 22.46538 22.53750 22.54010 22.58943 22.60716 22.64833 22.67253 22.69012 31.45861 41.50444 41.51325 41.54196 41.54451 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 O O O O N 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 -0.258649 -0.243978 -0.306580 -0.304614 -0.369686 -0.352420 -0.376856 -0.338331 -0.500947 -0.712596 0.264229 -0.286291 -0.287216 0.336760 -0.609301 0.243577 0.180923 0.217704 0.197082 0.188276 0.185032 0.228159 0.228494 0.205966 0.241199 0.203501 0.237316 0.230005 0.220341 0.278534 0.327676 0.228971 0.231131 0.272590 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 O O O O N C C C C C C C C C C -0.258649 -0.243978 -0.306580 -0.304614 -0.042010 0.072080 0.037930 0.034977 -0.044294 -0.061931 0.264229 0.181030 0.211658 0.336760 0.123392 0.00000 8.80324656e-01 -6.98873517e-01 -1.20391473e+00 1.40706213e+02 5.33412260e+00 1.34939716e+02 -9.64977363e+00 1.21566502e+00 1.08348304e+02 -14.0380 -4.9170 -0.0006 -0.0004 -0.0002 4.0357 14.6412 27.5802 30.5649 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6999 27.5336 30.4023 48.1599 58.2787 71.7926 93.3015 103.6495 114.0846 129.7318 155.3172 168.0237 206.9730 216.8410 242.8844 255.9373 318.2645 334.2158 382.3499 390.7663 418.6787 465.9291 489.2910 580.1509 586.0712 645.5222 660.7886 692.2345 731.6960 747.2213 793.2259 818.7929 848.3824 873.6935 905.9296 916.2080 932.0293 994.6106 1002.9109 1031.5662 1043.0878 1064.6821 1096.1971 1098.8980 1108.4181 1116.7248 1127.1224 1146.2257 1174.3115 1203.3800 1215.8407 1221.6584 1236.1639 1270.8173 1274.5131 1282.6314 1299.0087 1318.5908 1335.4700 1355.3362 1360.7374 1367.9726 1386.1939 1429.2111 1430.7074 1449.4415 1453.6512 1462.8959 1463.1959 1465.0470 1474.9586 1479.1126 1485.2488 1490.6726 1519.5519 1641.9476 1679.0094 2956.3663 2966.8718 2971.1685 2979.6179 2979.9879 3002.2070 3003.6979 3017.2818 3027.5776 3027.8098 3052.4445 3057.2964 3063.6772 3077.1767 3082.6417 3093.6858 3112.2943 3114.2116 3577.5781 3.9139 4.0075 4.8878 7.3908 4.7406 2.0572 2.5821 4.2421 1.2009 2.4687 3.2596 2.4648 3.4381 2.9838 1.1546 4.3313 2.9477 2.7525 3.1003 2.4964 3.2736 4.2591 2.8804 1.1167 3.8172 5.3592 2.4721 12.0769 1.1679 3.9520 1.4048 3.1098 2.0357 2.4646 3.2782 1.9339 1.4550 2.1328 2.6860 2.4485 2.9277 2.5222 2.2653 3.1940 2.0812 3.4651 1.2820 1.7077 2.1764 2.0488 1.4177 1.7155 1.1782 1.1410 1.2045 1.2369 1.0932 1.3057 1.4055 1.2763 1.5427 1.3272 1.2167 1.0976 1.1639 1.0904 1.1102 1.0825 1.0732 1.2532 1.0537 1.0773 1.0450 1.0634 1.4527 9.7268 8.4496 1.0583 1.0625 1.0366 1.0557 1.0423 1.0915 1.0665 1.0586 1.0977 1.0619 1.1034 1.1026 1.0995 1.1006 1.0997 1.1065 1.0982 1.1036 1.0772 0.0003 0.0018 0.0027 0.0101 0.0095 0.0062 0.0132 0.0269 0.0092 0.0245 0.0463 0.0410 0.0868 0.0827 0.0401 0.1672 0.1759 0.1811 0.2670 0.2246 0.3381 0.5448 0.4063 0.2214 0.7725 1.3157 0.6360 3.4097 0.3684 1.3001 0.5208 1.2284 0.8633 1.1084 1.5851 0.9565 0.7447 1.2431 1.5918 1.5351 1.8768 1.6845 1.6038 2.2725 1.5065 2.5460 0.9596 1.3219 1.7683 1.7480 1.2348 1.5085 1.0608 1.0857 1.1528 1.1989 1.0869 1.3376 1.4769 1.3814 1.6830 1.4633 1.3774 1.3210 1.4037 1.3497 1.3822 1.3649 1.3538 1.5847 1.3505 1.3887 1.3582 1.3922 1.9763 15.4504 14.0344 5.4499 5.5105 5.3917 5.5221 5.4533 5.7963 5.6691 5.6783 5.9281 5.7356 6.0573 6.0723 6.0807 6.1404 6.1570 6.2396 6.2676 6.3061 8.1230 1.1698 1.2790 0.1480 0.8606 2.8518 2.3396 7.8001 0.0777 1.3723 0.3375 2.4318 0.3554 0.9119 6.7700 0.6805 4.8054 14.8047 20.9856 1.3994 5.1430 9.3661 1.5133 5.9052 136.7851 2.8986 12.1100 2.9190 25.8837 15.1566 17.5262 1.6775 2.1764 4.9036 13.5039 42.2814 12.5743 39.6032 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