Gaussian 09 GINC-KIMIK2102 CBGUSER 000144917 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 369.0916032 0 1 AuxInfo=1/0/N:21,22,24,25,23,1,14,19,20,15,16,17,18,10,12,11,13,2,5,3,6,4,7,8,9/E:(8,9)(10,11,12)(14,15,16,17)(18,19,20,21,22,23)(24,25)/CRV:14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1/rA:31FO1O1O1O1O1O1O1O1O1O1O1O1NNNNNNNCCCCCHHHHHH/rB:;;;;;;;;;;;;;s2s5;s3s6;s4s7;s8s9s14;s10s12;s11s13;;s14s21;s15s16s17s21;s14;s1s19s20s24;s21;s21;s22;s22;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2605.inp" -scrdir="/scratch/" chk=000144917.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000144917 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 19 16 16 16 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 14 15 16 17 19 20 21 21 21 21 22 22 24 24 24 25 15 16 17 15 16 17 18 18 19 20 19 20 18 22 24 23 23 23 25 25 22 23 26 27 28 29 25 30 31 1.3546 1.2401 1.2405 1.2399 1.2386 1.2384 1.239 1.2368 1.2368 1.2382 1.2381 1.2385 1.2387 1.399 1.4606 1.4674 1.5271 1.5324 1.5277 1.5035 1.502 1.537 1.543 1.0974 1.1007 1.0972 1.0937 1.5168 1.0984 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 22 2 2 5 3 3 6 4 4 7 8 8 9 10 10 12 11 11 13 22 22 22 23 23 26 14 14 14 21 21 28 15 15 15 16 16 17 14 14 14 25 25 30 1 1 1 19 19 20 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 22 24 24 5 23 23 6 23 23 7 23 23 9 14 14 12 25 25 13 25 25 23 26 27 26 27 27 21 28 29 28 29 29 16 17 21 17 21 21 25 30 31 30 31 31 19 20 24 20 24 24 116.0456 115.598 111.047 124.3 118.0901 117.5427 124.5023 117.6802 117.8046 124.4584 117.2095 118.2306 125.7636 116.9294 117.2676 125.0647 117.4048 117.5274 125.12 117.4207 117.4585 115.2918 110.1808 107.4088 109.1275 108.8674 105.4936 110.0526 111.8692 109.9417 112.1383 107.5152 105.1127 104.4892 111.1714 112.8261 108.1262 111.3431 108.759 111.2738 110.6585 110.2944 108.7233 110.8346 104.8625 104.8024 105.5945 111.5144 107.4676 112.7271 114.0666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 24 24 18 18 18 24 24 24 18 18 18 22 22 22 2 2 2 5 5 5 3 3 3 6 6 6 4 4 4 7 7 7 10 10 10 12 12 12 11 11 11 13 13 13 23 23 23 26 26 26 27 27 27 22 22 22 26 26 26 27 27 27 14 14 14 30 30 30 31 31 31 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 18 18 18 18 22 22 22 22 22 22 24 24 24 24 24 24 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 25 25 25 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 8 9 8 9 21 28 29 21 28 29 25 30 31 25 30 31 16 17 21 16 17 21 15 17 21 15 17 21 15 16 21 15 16 21 1 20 24 1 20 24 1 19 24 1 19 24 14 28 29 14 28 29 14 28 29 15 16 17 15 16 17 15 16 17 1 19 20 1 19 20 1 19 20 0.0071 -177.8448 -132.6311 49.5171 77.5027 -47.8618 -164.2519 -147.8026 86.8328 -29.5573 -138.6761 -17.6822 97.8933 86.4112 -152.5949 -37.0194 -91.1042 152.4933 30.0013 91.7473 -24.6552 -147.1472 122.0809 -119.4231 -0.0029 -59.1664 59.3295 178.7498 -34.8077 -148.9563 90.0048 141.6936 27.5451 -93.4939 -151.4572 96.54 -29.9945 27.9323 -84.0705 149.3949 -177.2104 -65.7474 59.9934 3.0929 114.5559 -119.7033 179.1709 -55.6183 59.4405 -56.7879 68.423 -176.5182 57.6376 -177.1515 -62.0927 63.8365 -179.04 -59.9969 -60.7559 56.3677 175.4108 -175.4212 -58.2977 60.7454 -62.4321 179.9964 57.0748 175.4463 57.8748 -65.0468 60.6897 -56.8818 -179.8034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 186 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 31 31 31 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= 13203 NPrTT= 70668 LenC2= 10939 LenP2D= 34911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.79D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00185 0.00247 0.00299 0.00381 0.00447 0.00570 0.00655 0.00730 0.00815 0.01232 0.01249 0.03504 0.04341 0.04537 0.04633 0.04776 0.05110 0.05406 0.05470 0.05537 0.05722 0.05906 0.05974 0.06184 0.06708 0.07262 0.08637 0.08743 0.09197 0.09531 0.09827 0.10896 0.11869 0.12739 0.12967 0.14019 0.17405 0.18476 0.19214 0.19676 0.21507 0.22680 0.23965 0.24375 0.24589 0.24919 0.24990 0.25116 0.25256 0.25387 0.25694 0.25992 0.26702 0.27407 0.27895 0.28370 0.28596 0.29109 0.30338 0.30672 0.31375 0.31927 0.32033 0.33636 0.33701 0.33930 0.34008 0.34346 0.34881 0.37008 0.38085 0.42291 0.43827 0.51394 0.76869 0.81831 0.82805 0.86485 0.87214 0.87353 0.87516 0.87627 0.87737 0.87836 0.88968 0.89110 RFO step: Lambda=-1.64020185D-07. 1 2 0.00093734 0.00000065 0.00000056 0.00000004 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 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 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 2.66695 2.41714 2.40994 2.42148 2.40910 2.40517 2.40288 2.42707 2.43077 2.41845 2.40917 2.40684 2.41048 2.71206 2.78434 2.75797 2.96558 3.00368 2.97262 2.96891 2.97293 2.94314 2.88008 2.08704 2.08661 2.08723 2.07975 2.90958 2.08318 2.08725 2.05153 2.05241 2.16607 2.22556 2.00304 2.05446 2.23318 2.00088 2.04908 2.21716 2.00612 2.05987 2.21453 2.02252 2.04608 2.23297 2.02787 2.02226 2.23969 2.01836 2.02423 2.01058 1.88830 1.92907 1.87548 1.88011 1.87530 1.94554 1.89987 1.86194 1.91261 1.93298 1.90990 1.85348 1.86090 1.98142 1.84787 1.92224 1.98824 1.95333 1.90671 1.92436 1.90534 1.87822 1.89483 1.86219 1.87413 1.94402 1.86440 1.96186 1.95182 -0.06507 3.08637 -3.04021 0.11123 1.32422 -0.78751 -2.84677 -1.99566 2.17580 0.11654 -1.87858 0.23364 2.31462 1.44138 -2.72959 -0.64861 -1.44362 2.87467 0.67104 1.68188 -0.28301 -2.48664 2.89090 -1.41837 0.73864 -0.26039 1.71352 -2.41265 -1.33133 2.98310 0.86820 1.80123 -0.16753 -2.28243 -2.26972 2.01311 -0.13392 0.85843 -1.14192 2.99423 -2.65710 -0.66482 1.48845 0.52630 2.51858 -1.61133 2.93695 -1.24197 0.86677 -1.24767 0.85660 2.96533 0.80117 2.90544 -1.26902 0.85571 2.93135 -1.27886 -1.24987 0.82577 2.89874 3.01752 -1.19002 0.88295 -1.04623 -3.13505 1.05099 3.12396 1.03513 -1.06202 1.07063 -1.01820 -3.11535 0.00000 0.00007 0.00000 -0.00012 -0.00006 0.00009 0.00015 0.00003 0.00006 0.00003 -0.00002 0.00000 0.00000 0.00004 0.00001 0.00003 0.00005 -0.00009 0.00003 -0.00001 0.00006 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00002 -0.00005 0.00007 0.00002 0.00000 -0.00002 0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00002 -0.00004 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 0.00000 -0.00004 -0.00001 0.00005 0.00003 -0.00010 0.00001 0.00000 0.00004 0.00008 -0.00001 -0.00003 0.00003 -0.00002 0.00003 -0.00001 0.00003 -0.00002 -0.00013 0.00006 0.00005 0.00002 -0.00002 0.00001 -0.00001 0.00006 -0.00004 -0.00001 0.00009 -0.00009 -0.00006 -0.00001 0.00007 -0.00004 0.00000 0.00004 0.00002 0.00001 -0.00003 -0.00008 0.00012 -0.00006 -0.00002 0.00008 -0.00004 0.00002 -0.00002 -0.00001 0.00001 0.00003 -0.00004 -0.00005 0.00009 -0.00009 0.00000 0.00011 -0.00005 -0.00003 -0.00001 0.00005 0.00002 0.00003 -0.00006 -0.00001 0.00004 0.00008 -0.00002 0.00002 -0.00012 0.00010 0.00000 0.00015 0.00005 -0.00013 -0.00015 -0.00009 -0.00018 -0.00020 -0.00014 -0.00008 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0.00007 0.00012 0.00009 -0.00007 -0.00005 0.00013 -0.00026 0.00017 0.00000 -0.00009 -0.00016 0.00001 0.00013 0.00012 -0.00013 -0.00017 -0.00001 -0.00003 0.00017 0.00018 0.00001 0.00001 0.00003 0.00001 0.00007 -0.00014 0.00027 0.00034 -0.00037 -0.00030 0.00001 -0.00015 -0.00028 0.00068 0.00051 0.00039 0.00057 0.00033 0.00044 -0.00010 -0.00034 -0.00022 0.00159 0.00162 0.00165 0.00184 0.00187 0.00190 0.00026 0.00016 0.00038 -0.00002 -0.00012 0.00010 -0.00115 -0.00111 -0.00134 -0.00148 -0.00144 -0.00168 0.00011 0.00008 0.00020 -0.00027 -0.00030 -0.00018 -0.00088 -0.00085 -0.00084 -0.00088 -0.00085 -0.00084 0.00057 0.00062 0.00074 0.00050 0.00055 0.00067 0.00057 0.00062 0.00074 -0.00051 -0.00053 -0.00035 -0.00037 -0.00039 -0.00021 -0.00056 -0.00058 -0.00040 -0.00009 -0.00018 -0.00015 0.00023 0.00014 0.00017 -0.00006 -0.00015 -0.00012 -0.00010 0.00001 0.00007 -0.00023 -0.00008 0.00007 0.00021 0.00004 0.00005 0.00000 -0.00011 0.00005 0.00001 0.00003 0.00002 0.00011 0.00034 -0.00064 0.00017 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-0.00081 -0.00059 -0.00068 -0.00075 -0.00053 -0.00086 -0.00093 -0.00071 -0.00009 -0.00024 -0.00012 0.00025 0.00009 0.00022 0.00000 -0.00016 -0.00003 2.66685 2.41714 2.41001 2.42125 2.40902 2.40524 2.40309 2.42711 2.43083 2.41845 2.40906 2.40689 2.41050 2.71209 2.78436 2.75808 2.96593 3.00305 2.97280 2.96888 2.97332 2.94324 2.88015 2.08699 2.08661 2.08722 2.07976 2.90958 2.08313 2.08726 2.05135 2.05247 2.16627 2.22564 2.00278 2.05463 2.23314 2.00092 2.04907 2.21720 2.00621 2.05973 2.21443 2.02238 2.04633 2.23304 2.02782 2.02223 2.23979 2.01817 2.02432 2.01041 1.88833 1.92898 1.87550 1.88026 1.87538 1.94565 1.89978 1.86187 1.91275 1.93276 1.91002 1.85343 1.86089 1.98117 1.84787 1.92248 1.98830 1.95317 1.90653 1.92441 1.90533 1.87842 1.89495 1.86220 1.87418 1.94414 1.86439 1.96195 1.95157 -0.06469 3.08671 -3.04043 0.11098 1.32410 -0.78781 -2.84714 -1.99516 2.17611 0.11679 -1.87809 0.23389 2.31493 1.44128 -2.72993 -0.64889 -1.44207 2.87623 0.67270 1.68379 -0.28109 -2.48462 2.89046 -1.41884 0.73840 -0.26102 1.71287 -2.41308 -1.33229 2.98220 0.86696 1.80003 -0.16867 -2.28391 -2.26957 2.01320 -0.13357 0.85832 -1.14210 2.99432 -2.65856 -0.66625 1.48698 0.52486 2.51717 -1.61279 2.93737 -1.24150 0.86735 -1.24732 0.85700 2.96584 0.80158 2.90590 -1.26844 0.85497 2.93054 -1.27945 -1.25055 0.82502 2.89821 3.01666 -1.19095 0.88224 -1.04632 -3.13529 1.05087 3.12420 1.03523 -1.06180 1.07063 -1.01835 -3.11538 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000026 0.004869 0.000937 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.410617e-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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 14 15 16 17 19 20 21 21 21 21 22 22 24 24 24 25 15 16 17 15 16 17 18 18 19 20 19 20 18 22 24 23 23 23 25 25 22 23 26 27 28 29 25 30 31 1.4113 1.2791 1.2753 1.2814 1.2748 1.2728 1.2716 1.2843 1.2863 1.2798 1.2749 1.2736 1.2756 1.4352 1.4734 1.4595 1.5693 1.5895 1.573 1.5711 1.5732 1.5574 1.5241 1.1044 1.1042 1.1045 1.1006 1.5397 1.1024 1.1045 -DE/DX = 0.0|-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 = 0.0|-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 = -0.0001|-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 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 18 18 22 2 2 5 3 3 6 4 4 7 8 8 9 10 10 12 11 11 13 22 22 22 23 23 26 14 14 14 21 21 28 15 15 15 16 16 17 14 14 14 25 25 30 1 1 1 19 19 20 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 22 24 24 5 23 23 6 23 23 7 23 23 9 14 14 12 25 25 13 25 25 23 26 27 26 27 27 21 28 29 28 29 29 16 17 21 17 21 21 25 30 31 30 31 31 19 20 24 20 24 24 117.5441 117.5942 124.1068 127.5151 114.7657 117.7117 127.9516 114.6419 117.4037 127.0341 114.942 118.0216 126.8834 115.882 117.2319 127.9396 116.1883 115.8668 128.3245 115.6436 115.9801 115.1977 108.1918 110.5277 107.4571 107.7223 107.4469 111.4714 108.8543 106.6811 109.5846 110.7518 109.429 106.1967 106.6215 113.5272 105.875 110.1364 113.9175 111.9174 109.2463 110.2578 109.1681 107.6141 108.5658 106.6956 107.3796 111.3843 106.822 112.4061 111.8313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 22 22 24 24 18 18 18 24 24 24 18 18 18 22 22 22 2 2 2 5 5 5 3 3 3 6 6 6 4 4 4 7 7 7 10 10 10 12 12 12 11 11 11 13 13 13 23 23 23 26 26 26 27 27 27 22 22 22 26 26 26 27 27 27 14 14 14 30 30 30 31 31 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 18 18 18 18 22 22 22 22 22 22 24 24 24 24 24 24 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 25 25 25 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 8 9 8 9 21 28 29 21 28 29 25 30 31 25 30 31 16 17 21 16 17 21 15 17 21 15 17 21 15 16 21 15 16 21 1 20 24 1 20 24 1 19 24 1 19 24 14 28 29 14 28 29 14 28 29 15 16 17 15 16 17 15 16 17 1 19 20 1 19 20 1 19 -3.728 176.836 -174.191 6.373 75.8724 -45.1209 -163.1077 -114.3426 124.6641 6.6772 -107.6345 13.3864 132.6177 82.5852 -156.3939 -37.1626 -82.7135 164.7063 38.4477 96.3647 -16.2155 -142.4741 165.6366 -81.2666 42.3211 -14.9191 98.1776 -138.2346 -76.2795 170.9192 49.7442 103.2028 -9.5986 -130.7735 -130.0453 115.3429 -7.6733 49.1844 -65.4274 171.5565 -152.2407 -38.0915 85.2819 30.1548 144.3041 -92.3226 168.2747 -71.1594 49.6621 -71.4864 49.0794 169.9009 45.9035 166.4693 -72.7092 49.0286 167.954 -73.2733 -71.6123 47.3131 166.0858 172.8914 -68.1832 50.5895 -59.9443 -179.6252 60.217 178.9896 59.3087 -60.8491 61.3424 -58.3384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 369.0916032 AuxInfo=1/0/N:21,22,24,25,23,1,14,19,20,15,16,17,18,10,12,11,13,2,5,3,6,4,7,8,9/E:(8,9)(10,11,12)(14,15,16,17)(18,19,20,21,22,23)(24,25)/CRV:14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1/rA:31FO1O1O1O1O1O1O1O1O1O1O1O1NNNNNNNCCCCCHHHHHH/rB:;;;;;;;;;;;;;s2s5;s3s6;s4s7;s8s9s14;s10s12;s11s13;;s14s21;s15s16s17s21;s14;s1s19s20s24;s21;s21;s22;s22;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.101196 0.000000 5.838557 3.736756 0.000000 4.109139 3.830902 4.551028 0.000000 6.220843 2.191596 4.245909 2.622088 0.000000 6.606512 3.659180 2.193846 3.850654 3.046880 0.000000 4.319360 4.670992 3.425614 2.193369 3.728151 2.928380 0.000000 5.095512 3.465652 5.029014 5.477683 5.292308 6.200512 6.182523 0.000000 4.774060 5.548324 6.215659 6.700631 7.163713 7.736620 7.157577 2.201686 0.000000 3.362579 8.200913 8.708874 6.904058 8.725187 9.665910 7.611520 6.028797 4.806110 0.000000 3.422005 7.705829 7.110013 7.126504 8.640087 8.657303 7.043012 5.199751 3.523079 3.184778 0.000000 2.499143 8.422403 8.296168 6.234758 8.498679 9.063414 6.572657 6.950148 6.044871 2.197584 3.677182 0.000000 2.446806 7.068391 5.724104 5.865475 7.610109 7.141647 5.277636 5.501383 4.577364 4.247949 2.198094 3.579406 0.000000 2.888759 4.353124 4.965121 4.529840 5.446774 6.130486 5.080519 2.248161 2.252184 4.182835 3.466415 4.762611 3.521736 0.000000 5.632025 1.240118 3.364896 2.769049 1.238576 2.817228 3.572604 4.202631 6.077844 8.100123 7.701494 8.007278 6.760111 4.481358 0.000000 5.683549 3.111791 1.240546 3.563855 3.110218 1.238384 2.684141 5.116785 6.540955 8.650476 7.492593 8.174504 6.077058 4.993969 2.419002 0.000000 4.090916 3.616888 3.399893 1.239875 2.724499 2.893044 1.239016 5.264809 6.457759 7.165437 6.829264 6.437134 5.365864 4.357453 2.520187 2.477726 0.000000 4.256808 4.366924 5.322894 5.563049 5.929957 6.654859 6.141171 1.236818 1.236797 4.948332 3.983933 5.921086 4.496105 1.399005 4.859061 5.494523 5.346756 0.000000 2.266279 7.733570 7.877315 6.075003 8.084910 8.788001 6.571680 5.912953 4.894495 1.238248 2.887454 1.238542 3.308717 3.808177 7.481361 7.807218 6.254207 4.844187 0.000000 2.277029 7.024929 6.311677 6.033058 7.721774 7.697376 5.882259 5.006204 3.801653 3.160953 1.238082 3.052572 1.238660 2.965905 6.856102 6.584407 5.728774 3.869949 2.423214 0.000000 3.726677 2.804765 2.691683 3.172286 3.624116 3.681172 3.214489 3.027962 4.188452 6.277634 5.277861 6.176525 4.313315 2.456639 2.557572 2.539761 2.496194 3.106240 5.577314 4.454557 0.000000 2.969484 3.273208 4.226982 3.150630 4.036109 4.963974 3.945609 2.608886 3.551041 5.035242 4.687854 5.210728 4.163636 1.460553 3.159602 3.941857 3.042130 2.425864 4.481228 3.911306 1.537009 0.000000 4.593227 2.377702 2.377726 2.367176 2.369696 2.377484 2.379060 4.196959 5.664271 7.417396 6.694302 7.067126 5.473824 3.863979 1.527130 1.532447 1.527743 4.517127 6.639256 5.756737 1.542992 2.601854 0.000000 2.375431 5.532343 6.247981 4.983861 6.340362 7.260840 5.730453 3.415882 2.798017 2.752108 2.973766 3.590848 3.446705 1.467382 5.549618 6.186932 5.066615 2.425764 2.514569 2.532720 3.691829 2.413671 4.943826 0.000000 1.354620 6.445667 6.423371 5.132244 6.951273 7.460177 5.476617 4.673034 3.850727 2.346777 2.345537 2.348526 2.346476 2.463522 6.224520 6.418907 5.116550 3.625443 1.503453 1.501981 4.143060 3.174535 5.309297 1.516787 0.000000 4.580444 2.609292 2.580719 4.140574 4.015641 3.923346 4.134388 2.482386 3.842859 6.802208 5.508674 6.947401 4.803311 2.689639 2.802731 2.743379 3.447941 2.818237 6.225577 4.885634 1.097391 2.174955 2.166740 4.115487 4.756065 0.000000 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3.287107 1.459453 5.600309 6.119812 5.117408 2.475906 2.585148 2.578204 3.632494 2.590855 4.886635 0.000000 1.411289 6.411075 5.769653 4.433322 6.813640 7.263026 5.892860 4.559711 3.599946 2.425046 2.415838 2.415875 2.420786 2.485592 6.081293 6.051393 4.988140 3.470326 1.571081 1.573206 3.858456 3.355678 5.022470 1.539682 0.000000 4.189531 2.718131 2.839287 4.003084 4.128392 3.550670 4.392537 2.483373 4.155349 6.728928 5.508952 6.702131 3.687580 2.833465 2.895414 2.641485 3.512043 2.987599 6.058496 4.442967 1.104413 2.172409 2.133641 4.156690 4.493188 0.000000 2.632996 3.917357 2.611722 3.077635 4.471334 4.050320 3.559458 3.580531 4.390324 5.646074 4.578206 5.198739 2.580689 2.673223 3.516171 2.821723 2.737390 3.429658 4.763332 3.343966 1.104188 2.202482 2.136955 3.490939 3.276764 1.780509 0.000000 4.239739 2.557747 4.884152 3.645497 3.742565 4.969512 5.088981 2.472154 3.875257 5.959477 5.932000 6.642045 4.820414 2.107776 2.831055 4.283874 3.863173 2.656095 5.697581 4.975885 2.190619 1.104514 2.948958 3.317429 4.335746 2.432598 3.098908 0.000000 2.821041 3.633920 4.776369 2.282521 3.800250 5.230805 4.205624 3.737323 4.382416 4.850090 5.368817 5.279358 4.298686 2.076797 3.219386 4.331982 2.952516 3.363785 4.462486 4.296504 2.202612 1.100556 2.804307 2.615548 3.260458 3.088734 2.635555 1.799965 0.000000 3.374248 6.461725 6.964404 5.566882 7.322235 8.119162 7.309932 3.774802 2.217595 2.615562 3.014711 4.034436 3.719375 2.099020 6.502470 7.032134 6.194277 2.512675 2.811125 2.814077 4.511331 3.451921 5.855127 1.102373 2.168049 4.853350 4.384058 3.990366 3.613805 0.000000 2.685744 5.797561 6.575435 4.177765 6.157706 7.467830 6.199594 4.301145 3.614082 2.687277 4.153458 3.927507 4.219658 2.113357 5.579755 6.436645 5.053513 3.280190 2.779798 3.515845 4.024679 2.768733 5.042003 1.104525 2.149378 4.705685 4.015668 3.387398 2.389906 1.791801 0.000000 0.3606158 0.1419022 0.1269156 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= 254 254 254 254 254 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 13203 NPrTT= 70668 LenC2= 10983 LenP2D= 34976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.88D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 254 255 256 256 256 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1576.12205146072 -1576.10919084034 0.012860620383 -1571.71190027274 4.397290567596 -1573.66797058826 -1.956070315513 -1574.49906570658 -0.831095118319 -1577.26188087257 -2.762815165998 -1573.74871730089 3.513163571683 -1576.81719190776 -3.068474606870 -1577.25583010984 -0.438638202082 -1577.41523773539 -0.159407625544 -1577.49902579250 -0.083788057113 -1577.50958007515 -0.010554282651 -1577.51298164277 -0.003401567614 -1577.51371147311 -0.000729830341 -1577.51378422912 -0.000072756016 -1577.51380274880 -0.000018519680 -1577.51381424357 -0.000011494764 -1577.51400983124 -0.000195587677 -1577.51399347466 0.000016356586 -1577.51401075996 -0.000017285298 -1577.51401225497 -0.000001495015 -1577.51401230840 -0.000000053433 -1577.51401236672 -0.000000058317 -1577.51401242303 -0.000000056304 -1577.51401242590 -0.000000002873 -1577.51401242746 -0.000000001561 -1577.51401242756 -0.000000000096 -1577.51401242757 -0.000000000016 -1577.51401242757 0.000000000005 -1577.51401243 29 1.573944878311e+03 -8.780982945894e+03 3.091556247240e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845635. IVT= 228212 IEndB= 228212 NGot= 2818572288 MDV= 2224822246 LenX= 2224822246 LenY= 2224753161 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.88650630e-01 -1.53066906e-01 9.50696228e-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 9 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 0.035705930 0.032428968 0.004271207 -0.012199535 -0.055307032 -0.012579319 -0.024439283 -0.024048573 -0.040584019 -0.019943485 -0.003095117 0.052809458 0.032866166 0.034626703 0.027201364 0.045553249 0.024860689 0.020866073 0.000107718 0.028866014 -0.046253384 0.059796174 -0.026225155 0.013962198 -0.053459111 -0.022917582 -0.019243828 -0.031137643 -0.046672996 0.025975255 -0.041713323 -0.041648913 0.000230684 -0.001004503 0.053848386 -0.008827214 0.030824867 0.032101887 -0.029792870 -0.006035288 0.047446967 0.013586680 -0.009074343 0.013777138 0.005714821 -0.010045662 0.001617241 -0.000067567 0.020192936 -0.007485843 0.001808670 -0.005070891 0.005199465 -0.001022989 -0.002888514 -0.000617056 0.000619319 0.001445949 -0.002152253 -0.007343588 0.003650553 -0.001294240 -0.005895701 0.026885479 0.006788624 0.002947442 -0.030762150 -0.016315430 -0.011205330 -0.018371480 -0.018183351 -0.001923003 0.009016778 -0.016190385 0.013991537 0.005152384 -0.003135417 0.002005098 0.002348333 0.004447985 -0.002735744 0.002654034 -0.008593784 0.003107330 -0.008756754 0.002664370 -0.000144993 -0.002176338 -0.002449752 -0.005713851 0.000877752 0.007658441 0.004236267 0.059796174 0.023052471 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1577.57397774935 -1577.57406786102 -0.000090111673 -1577.57404171381 0.000026147211 -1577.57406902330 -0.000027309494 -1577.57406963642 -0.000000613114 -1577.57406984286 -0.000000206440 -1577.57406986830 -0.000000025444 -1577.57406987335 -0.000000005044 -1577.57406987343 -0.000000000088 -1577.57406987365 -0.000000000215 -1577.57406987361 0.000000000038 -1577.57406987 11 1.571706016719e+03 -8.752891584323e+03 3.079634513761e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845635. IVT= 228212 IEndB= 228212 NGot= 2818572288 MDV= 2224822246 LenX= 2224822246 LenY= 2224753161 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.373008 -18.881464 -18.879456 -18.879430 -18.878517 -18.877736 -18.877367 -18.877112 -18.876505 -18.875373 -18.874991 -18.846181 -18.846121 -14.284097 -14.282389 -14.282349 -14.282112 -14.280782 -14.280362 -14.142190 -10.154601 -10.120669 -10.039293 -10.014138 -9.989117 -1.221463 -1.200728 -1.185102 -1.183457 -1.183288 -1.181852 -1.174220 -1.042276 -1.039850 -1.039392 -1.038207 -1.037815 -1.013281 -0.958637 -0.878481 -0.846494 -0.775549 -0.752963 -0.713299 -0.707457 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0.85874 0.99884 0.93566 1.14902 1.18148 0.94289 0.33770 0.35906 0.24842 1.13283 0.85869 1.00137 0.93230 0.92460 1.02276 1.32051 0.19992 0.32366 0.41506 1.13283 0.85868 1.00248 0.93252 1.24597 0.92322 1.09701 0.38798 0.20994 0.32705 1.13281 0.85873 0.99937 0.93395 1.03270 1.07539 1.16285 0.25519 0.35772 0.32671 1.15928 0.83100 0.82514 0.70468 0.95988 0.90655 1.16138 0.06025 0.09308 0.34537 1.15970 0.83051 0.90046 0.61702 0.97662 0.95344 0.97129 0.23694 0.05348 0.20450 1.15971 0.83050 0.90236 0.60459 0.95476 0.97436 0.96706 0.06080 0.28807 0.14144 1.15971 0.83051 0.90234 0.61037 0.96141 0.97490 0.96186 0.17972 0.14905 0.15636 1.15971 0.83064 0.91259 0.52197 0.96309 0.94277 0.99114 0.04556 0.20755 0.27502 1.15970 0.83050 0.90072 0.61155 0.98001 0.95936 0.96222 0.21142 0.13218 0.16102 1.15970 0.83055 0.90595 0.58909 0.94860 0.97804 0.97629 0.05500 0.28127 0.17075 1.17421 0.81415 0.72512 0.66246 0.84769 0.93997 0.91176 0.07228 0.17188 0.11033 1.17428 0.81420 0.73044 0.68872 0.77603 0.97077 0.90109 0.02947 0.20182 0.12006 1.17475 0.81345 0.77037 0.53784 0.87634 0.78137 0.74973 0.00352 -0.01050 -0.00317 1.17422 0.81422 0.73535 0.66450 0.86456 0.89804 0.91542 0.13947 0.13694 0.14445 1.17479 0.81364 0.79782 0.39551 0.72616 0.80567 0.83271 0.00861 0.02254 0.03092 0.49864 0.19635 0.49849 0.19427 0.50486 0.20300 0.50640 0.21305 0.49220 0.17431 0.50178 0.19642 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 F O O O O O O O O O O O O N N N N N N N C C C C C H H H H H H -0.118822 -0.148797 -0.133997 -0.167474 -0.122209 -0.123187 -0.116015 -0.175182 -0.184697 -0.144619 -0.131711 -0.117687 -0.135421 -0.046617 0.096040 0.116346 0.113765 0.149955 0.091329 0.104755 -0.429864 -0.406882 0.306307 -0.487162 0.391620 0.305010 0.307244 0.292134 0.280550 0.333487 0.301800 0.00000 -4.55837737e-01 -9.70996875e-02 1.29092364e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1586 -0.2468 3.2812 3.4885 -170.2176 -162.5188 -146.7709 -1.7458 -5.6369 -4.0979 -10.3818 -2.6831 13.0649 -1.7458 -5.6369 -4.0979 3.0312 26.9687 33.2539 8.1542 -14.1685 4.7097 -11.4393 -9.9066 8.8377 13.7426 -7613.0004 -2304.1258 -1222.9112 -56.3309 9.9590 -152.9314 -40.1778 -12.3044 -7.3335 -1623.4579 -1460.2259 -530.2546 -15.1720 -32.2826 -59.3903 0 -1577.5740699 8.87E-9 4.876E-5 -7.718614,-1.9948013,9.7134153,-1.2979611,-4.1909173,-3.0466722 C01 [X(C5H6F1N7O12)] -0.4558377 -0.0970997 1.2909236 @ 0.000002768 -0.000008515 -0.000010063 -0.000020577 -0.000063173 -0.000017063 -0.000009658 -0.000003795 -0.000003659 0.000088745 -0.000022178 -0.000097338 -0.000042993 -0.000035690 -0.000034653 0.000085033 -0.000003885 0.000001702 0.000084924 0.000104206 -0.000077782 0.000029098 -0.000008661 0.000010709 -0.000038133 -0.000047503 -0.000014867 0.000004909 0.000000934 0.000039354 0.000015047 -0.000005556 0.000038986 0.000028073 0.000013304 0.000002771 -0.000003211 -0.000006311 0.000002884 0.000044231 -0.000002105 0.000029797 0.000107472 0.000115353 0.000078457 -0.000136036 -0.000049578 0.000048871 -0.000156325 -0.000048463 0.000135990 -0.000038687 0.000023025 0.000032085 -0.000021412 -0.000011300 -0.000050314 0.000001499 -0.000030954 -0.000082592 -0.000029571 0.000017988 -0.000013036 0.000018629 0.000004990 -0.000000155 0.000015830 0.000000298 -0.000134217 -0.000061854 0.000013545 0.000029027 -0.000030612 0.000038213 0.000069808 -0.000007482 -0.000018333 0.000014634 0.000007849 -0.000006426 0.000012457 0.000005032 -0.000007629 0.000005396 0.000003062 0.000010671 -0.000028153 0.000037857 0.000020607 -0.000006239 0.000016493 0.000016922 0.000017202 369.0916032 AuxInfo=1/0/N:21,22,24,25,23,1,14,19,20,15,16,17,18,10,12,11,13,2,5,3,6,4,7,8,9/E:(8,9)(10,11,12)(14,15,16,17)(18,19,20,21,22,23)(24,25)/CRV:14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1/rA:31FO1O1O1O1O1O1O1O1O1O1O1O1NNNNNNNCCCCCHHHHHH/rB:;;;;;;;;;;;;;s2s5;s3s6;s4s7;s8s9s14;s10s12;s11s13;;s14s21;s15s16s17s21;s14;s1s19s20s24;s21;s21;s22;s22;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000144917 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C5H6FN7O12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 369.0916032 0 1 AuxInfo=1/0/N:21,22,24,25,23,1,14,19,20,15,16,17,18,10,12,11,13,2,5,3,6,4,7,8,9/E:(8,9)(10,11,12)(14,15,16,17)(18,19,20,21,22,23)(24,25)/CRV:14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1/rA:31FO1O1O1O1O1O1O1O1O1O1O1O1NNNNNNNCCCCCHHHHHH/rB:;;;;;;;;;;;;;s2s5;s3s6;s4s7;s8s9s14;s10s12;s11s13;;s14s21;s15s16s17s21;s14;s1s19s20s24;s21;s21;s22;s22;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20965.inp" -scrdir="/scratch/" chk=000144917-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000144917 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 19 16 16 16 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 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 (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| 0.000213 0.000072 0.040748 0.014024 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.749823e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2523.9769614479 262 624 262 95 95 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 31 31 31 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 0 369.0916032 AuxInfo=1/0/N:21,22,24,25,23,1,14,19,20,15,16,17,18,10,12,11,13,2,5,3,6,4,7,8,9/E:(8,9)(10,11,12)(14,15,16,17)(18,19,20,21,22,23)(24,25)/CRV:14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1/rA:31FO1O1O1O1O1O1O1O1O1O1O1O1NNNNNNNCCCCCHHHHHH/rB:;;;;;;;;;;;;;s2s5;s3s6;s4s7;s8s9s14;s10s12;s11s13;;s14s21;s15s16s17s21;s14;s1s19s20s24;s21;s21;s22;s22;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.921636 0.000000 4.909683 4.181459 0.000000 3.286024 4.129543 4.215289 0.000000 5.938356 2.290705 4.482177 3.064111 0.000000 6.368099 3.145543 2.289698 4.483752 3.161223 0.000000 4.606199 4.534838 3.066548 2.285061 3.260189 3.206326 0.000000 4.982117 3.942869 5.259865 5.617019 5.785036 5.864135 6.648816 0.000000 4.618622 5.992123 6.600786 6.436283 7.474681 7.702488 7.781982 2.299403 0.000000 3.406198 8.318562 8.160334 6.082019 8.581531 9.527512 7.865850 6.256413 4.706331 0.000000 3.515562 7.913503 6.720832 6.622672 8.742973 8.552721 7.684888 5.089858 3.469874 3.380931 0.000000 2.743637 8.601600 7.332041 5.780007 8.616124 9.025504 7.043974 6.948268 5.704634 2.294420 3.145692 0.000000 2.641709 6.255405 4.444451 5.138840 7.021721 6.382371 5.735736 4.218500 3.720622 4.616786 2.295489 3.876808 0.000000 2.921110 4.420147 5.150456 4.131417 5.425176 6.079376 5.664513 2.306181 2.324601 4.194165 3.864507 4.890239 3.192476 0.000000 5.342247 1.279093 3.680694 3.057425 1.274843 2.661742 3.339631 4.608664 6.401754 8.013287 7.810861 8.071953 6.048222 4.487760 0.000000 5.161020 3.118339 1.275285 3.699849 3.282423 1.272762 2.645810 5.100317 6.717711 8.356992 7.316930 7.788446 5.137551 5.056385 2.526019 0.000000 3.812296 3.677895 3.100078 1.281394 2.664942 3.292637 1.271550 5.572218 6.689944 6.944696 6.909462 6.427737 5.083164 4.501662 2.519824 2.523649 0.000000 4.141995 4.714112 5.595477 5.402796 6.211477 6.505790 6.697800 1.284350 1.286309 5.011281 4.005451 5.823475 3.529759 1.435162 5.122783 5.567592 5.579243 0.000000 2.394579 7.858661 7.159982 5.413327 8.056615 8.690375 6.957632 5.985774 4.657912 1.279788 2.741585 1.273643 3.614983 3.882799 7.455854 7.476178 6.142466 4.802418 0.000000 2.406885 6.826528 5.552825 5.407568 7.536715 7.351574 6.415375 4.457311 3.349192 3.432371 1.274880 2.968610 1.275573 3.021221 6.629193 6.105246 5.641774 3.455800 2.524650 0.000000 3.323969 2.850037 2.817635 2.942606 3.661128 3.609151 3.608089 3.057446 4.350276 6.082142 5.290491 5.977159 3.480217 2.505293 2.587485 2.552874 2.596385 3.185632 5.373822 4.112116 0.000000 3.153409 3.142730 4.364518 3.020643 3.951877 4.888990 4.521817 2.682594 3.649152 5.187073 5.082556 5.630187 3.877998 1.473409 3.051810 3.975308 3.296556 2.487232 4.767307 4.033558 1.557443 0.000000 4.156407 2.404287 2.417258 2.411737 2.438990 2.451246 2.443506 4.347381 5.842631 7.170194 6.651823 6.892655 4.716846 3.875977 1.569320 1.589482 1.573045 4.636988 6.423832 5.417297 1.524074 2.601840 0.000000 2.438639 5.712420 6.100494 4.472680 6.368714 7.218156 6.230769 3.622260 2.707322 2.741960 3.220251 3.732377 3.287107 1.459454 5.600310 6.119813 5.117408 2.475906 2.585148 2.578204 3.632494 2.590854 4.886635 0.000000 1.411289 6.411075 5.769652 4.433322 6.813639 7.263026 5.892859 4.559711 3.599946 2.425046 2.415839 2.415876 2.420786 2.485592 6.081293 6.051393 4.988139 3.470326 1.571082 1.573206 3.858455 3.355678 5.022470 1.539682 0.000000 4.189531 2.718131 2.839286 4.003084 4.128391 3.550670 4.392536 2.483374 4.155350 6.728928 5.508952 6.702131 3.687581 2.833465 2.895414 2.641486 3.512043 2.987600 6.058497 4.442967 1.104413 2.172409 2.133641 4.156690 4.493188 0.000000 2.632996 3.917357 2.611722 3.077635 4.471335 4.050321 3.559458 3.580531 4.390324 5.646074 4.578206 5.198738 2.580688 2.673223 3.516172 2.821724 2.737391 3.429659 4.763332 3.343965 1.104188 2.202482 2.136956 3.490939 3.276763 1.780509 0.000000 4.239739 2.557747 4.884152 3.645497 3.742565 4.969512 5.088981 2.472154 3.875256 5.959477 5.932000 6.642045 4.820414 2.107776 2.831055 4.283875 3.863173 2.656095 5.697581 4.975884 2.190619 1.104514 2.948958 3.317429 4.335745 2.432598 3.098908 0.000000 2.821041 3.633919 4.776368 2.282520 3.800250 5.230805 4.205624 3.737323 4.382417 4.850091 5.368818 5.279358 4.298686 2.076797 3.219386 4.331982 2.952515 3.363785 4.462486 4.296504 2.202612 1.100555 2.804306 2.615549 3.260458 3.088734 2.635555 1.799964 0.000000 3.374248 6.461725 6.964404 5.566882 7.322235 8.119162 7.309931 3.774802 2.217595 2.615562 3.014711 4.034436 3.719375 2.099021 6.502470 7.032135 6.194276 2.512675 2.811124 2.814076 4.511331 3.451920 5.855126 1.102372 2.168048 4.853350 4.384058 3.990366 3.613805 0.000000 2.685745 5.797561 6.575435 4.177766 6.157706 7.467830 6.199594 4.301145 3.614081 2.687277 4.153458 3.927508 4.219658 2.113357 5.579755 6.436646 5.053513 3.280190 2.779798 3.515844 4.024679 2.768733 5.042003 1.104525 2.149378 4.705686 4.015669 3.387398 2.389907 1.791800 0.000000 C5H6FN7O12 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 0 369.0916032 AuxInfo=1/0/N:21,22,24,25,23,1,14,19,20,15,16,17,18,10,12,11,13,2,5,3,6,4,7,8,9/E:(8,9)(10,11,12)(14,15,16,17)(18,19,20,21,22,23)(24,25)/CRV:14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1/rA:31FO1O1O1O1O1O1O1O1O1O1O1O1NNNNNNNCCCCCHHHHHH/rB:;;;;;;;;;;;;;s2s5;s3s6;s4s7;s8s9s14;s10s12;s11s13;;s14s21;s15s16s17s21;s14;s1s19s20s24;s21;s21;s22;s22;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3606158 0.1419022 0.1269156 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= 13203 NPrTT= 70668 LenC2= 10983 LenP2D= 34976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.88D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 256 256 256 256 256 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1576.11299386637 -1575.73854314940 0.374450716977 -1559.55509125428 16.183451895115 -1573.02727922816 -13.472187973883 -1570.33175139649 2.695527831677 -1575.19621668522 -4.864465288732 -1577.12369557473 -1.927478889508 -1576.66057143977 0.463124134962 -1577.28291045475 -0.622339014988 -1577.18868330337 0.094227151382 -1577.36559036309 -0.176907059717 -1577.56159560918 -0.196005246095 -1577.56072121663 0.000874392556 -1577.57307100514 -0.012349788515 -1577.57368074371 -0.000609738567 -1577.57385332136 -0.000172577653 -1577.57399113920 -0.000137817840 -1577.57400456893 -0.000013429726 -1577.57401049983 -0.000005930900 -1577.57409471557 -0.000084215744 -1577.57402876414 0.000065951434 -1577.57409400233 -0.000065238189 -1577.57409768021 -0.000003677884 -1577.57409820269 -0.000000522474 -1577.57409827750 -0.000000074817 -1577.57409832840 -0.000000050895 -1577.57409833475 -0.000000006350 -1577.57409833690 -0.000000002156 -1577.57409833707 -0.000000000164 -1577.57409833711 -0.000000000041 -1577.57409833707 0.000000000035 -1577.57409834 31 1.571705945850e+03 -8.752891583979e+03 3.079634578344e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845535. IVT= 228112 IEndB= 228112 NGot= 939524096 MDV= 345774154 LenX= 345774154 LenY= 345705069 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= 34453 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602626998. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.65D-14 1.04D-09 XBig12= 5.88D+02 8.23D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.65D-14 1.04D-09 XBig12= 1.56D+03 8.25D+00. 93 vectors produced by pass 2 Test12= 1.65D-14 1.04D-09 XBig12= 3.34D+00 2.40D-01. 93 vectors produced by pass 3 Test12= 1.65D-14 1.04D-09 XBig12= 7.30D-03 1.16D-02. 93 vectors produced by pass 4 Test12= 1.65D-14 1.04D-09 XBig12= 4.01D-06 1.43D-04. 39 vectors produced by pass 5 Test12= 1.65D-14 1.04D-09 XBig12= 6.47D-10 1.82D-06. 3 vectors produced by pass 6 Test12= 1.65D-14 1.04D-09 XBig12= 1.28D-13 2.96D-08. 1 vectors produced by pass 7 Test12= 1.65D-14 1.04D-09 XBig12= 1.55D-16 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 508 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.772 -2.356 154.774 8.076 0.574 137.015 493.537 -34.098 392.199 35.843 -19.243 358.101 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3352.900S 2017-07-21T23:36:13.000+02:00 -24.37302 -18.88146 -18.87945 -18.87943 -18.87852 -18.87774 -18.87737 -18.87711 -18.87650 -18.87537 -18.87499 -18.84618 -18.84612 -14.28409 -14.28239 -14.28235 -14.28211 -14.28078 -14.28036 -14.14218 -10.15461 -10.12067 -10.03930 -10.01414 -9.98912 -1.22147 -1.20073 -1.18510 -1.18345 -1.18329 -1.18185 -1.17422 -1.04228 -1.03985 -1.03940 -1.03820 -1.03781 -1.01328 -0.95864 -0.87848 -0.84650 -0.77555 -0.75296 -0.71330 -0.70745 -0.70506 -0.68968 -0.61715 -0.59710 -0.57991 -0.57562 -0.57164 -0.56978 -0.56822 -0.55765 -0.54773 -0.54053 -0.52755 -0.52405 -0.52173 -0.51884 -0.51615 -0.50989 -0.50874 -0.50806 -0.50704 -0.50401 -0.49207 -0.48066 -0.47297 -0.46965 -0.45021 -0.44204 -0.42644 -0.41769 -0.39820 -0.34703 -0.34459 -0.34172 -0.33900 -0.33688 -0.33537 -0.33412 -0.32441 -0.32196 -0.32041 -0.31694 -0.31453 -0.31190 -0.31135 -0.31085 -0.30793 -0.30715 -0.29281 -0.28671 -0.20033 -0.19980 -0.19791 -0.19700 -0.19123 -0.15293 -0.06096 -0.04892 -0.03791 -0.03520 -0.03292 -0.02469 -0.02247 0.01894 0.03754 0.05142 0.05666 0.05970 0.06959 0.07419 0.07797 0.08873 0.09168 0.09760 0.10475 0.10805 0.12404 0.13951 0.14374 0.16614 0.17468 0.18190 0.18473 0.19395 0.20369 0.20858 0.22964 0.24035 0.24232 0.24876 0.24905 0.25421 0.26229 0.27991 0.28952 0.30991 0.31884 0.33265 0.35195 0.35279 0.37754 0.39428 0.40830 0.41061 0.41766 0.42088 0.43956 0.44656 0.45950 0.46695 0.47814 0.48371 0.48760 0.49546 0.50018 0.50289 0.50851 0.51111 0.51948 0.52081 0.54341 0.55286 0.56174 0.56300 0.56897 0.58339 0.58520 0.58909 0.59319 0.60286 0.62838 0.63784 0.64657 0.65213 0.67188 0.68090 0.68578 0.70004 0.70213 0.70635 0.71717 0.72479 0.73459 0.73644 0.74734 0.75247 0.75939 0.76172 0.77003 0.78611 0.80432 0.81327 0.83330 0.84261 0.84492 0.85097 0.87096 0.89214 0.91164 0.94428 0.99594 1.01759 1.02971 1.04365 1.04881 1.08154 1.08710 1.11074 1.11166 1.12524 1.17268 1.18269 1.19895 1.21632 1.24861 1.30704 1.31425 1.40762 1.43265 1.51022 1.54851 1.55856 1.57197 1.61388 1.64059 1.66357 1.66656 1.68431 1.71693 1.76270 1.77405 1.94848 22.29962 22.38129 22.49152 22.53154 22.60149 31.14932 31.18374 31.19224 31.22053 31.23274 31.23890 31.40223 41.36914 41.38145 41.38854 41.39497 41.41705 41.42353 41.47001 41.47195 41.47561 41.49113 41.51201 41.53024 52.92524 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 F O O O O O O O O O O O O N N N N N N N C C C C C H H H H H H -0.118770 -0.148799 -0.134004 -0.167488 -0.122213 -0.123201 -0.116017 -0.175185 -0.184706 -0.144602 -0.131722 -0.117684 -0.135420 -0.046634 0.096084 0.116376 0.113820 0.149976 0.091329 0.104847 -0.429770 -0.406959 0.306165 -0.487074 0.391366 0.305036 0.307236 0.292163 0.280556 0.333496 0.301797 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 F O O O O O O O O O O O O N N N N N N N C C C C C -0.118770 -0.148799 -0.134004 -0.167488 -0.122213 -0.123201 -0.116017 -0.175185 -0.184706 -0.144602 -0.131722 -0.117684 -0.135420 -0.046634 0.096084 0.116376 0.113820 0.149976 0.091329 0.104847 0.182501 0.165761 0.306165 0.148219 0.391366 0.00000 -4.52380966e-01 4.63713190e-02 -1.29506692e+00 1.90771516e+02 -2.35591597e+00 1.54774367e+02 8.07618415e+00 5.73723917e-01 1.37015140e+02 -5.3729 -0.0007 -0.0004 -0.0003 5.3239 7.7708 13.0015 17.8979 21.4786 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8730 17.8461 21.4151 33.1640 36.4695 38.0617 48.0822 66.8668 72.3247 81.4609 84.3542 106.1298 125.9805 139.8412 156.3965 161.5378 168.6926 190.8536 215.7258 224.8635 259.9722 274.0650 295.7507 307.2432 329.4959 339.1300 345.1212 357.3196 362.8026 386.0823 401.0675 426.8911 490.1369 503.5389 558.8258 576.3005 592.5627 600.1151 625.6304 668.3129 682.3555 683.8561 697.9615 717.2319 720.8665 745.8506 755.0543 765.0786 783.5158 814.1088 823.3933 850.3665 904.6424 968.2083 1022.8165 1037.3890 1111.8436 1125.5014 1141.2492 1149.7571 1157.9453 1162.8752 1164.6823 1205.3052 1211.9473 1218.3284 1272.8504 1302.2565 1319.0793 1341.8123 1348.9159 1378.1524 1414.9280 1430.6687 1432.8551 1439.2279 1441.3258 1445.9779 1448.8968 1453.9574 1464.3280 3022.4908 3028.3243 3031.2716 3087.4819 3102.0797 3113.3496 12.6207 13.3009 15.0266 15.1882 14.2908 15.3996 12.7436 9.8470 14.2195 10.6296 14.7287 13.6696 9.3128 11.6431 9.9378 10.4738 11.8227 10.0651 8.2985 6.1983 3.3899 6.1553 13.0241 8.2361 11.8165 6.3600 11.7902 8.5540 6.9881 11.7210 2.4563 10.6524 8.5133 4.7792 6.7851 10.0402 6.6098 7.7911 9.2195 12.7328 9.4970 4.5521 5.9710 13.2558 12.1729 3.8513 9.2729 11.6680 9.8241 3.5994 2.9154 7.4275 4.2766 4.1787 4.2490 2.6629 3.2533 6.2630 6.7130 8.0899 13.8262 14.1687 13.7099 8.9605 2.3516 8.3499 1.4001 1.6415 1.3509 1.2413 1.2602 1.2895 1.3453 4.3164 3.6564 7.6489 7.0805 2.8262 6.9401 2.2642 1.2318 1.0613 1.0609 1.0607 1.1014 1.1016 1.1029 0.0012 0.0025 0.0041 0.0098 0.0112 0.0131 0.0174 0.0259 0.0438 0.0416 0.0617 0.0907 0.0871 0.1341 0.1432 0.1610 0.1982 0.2160 0.2275 0.1847 0.1350 0.2724 0.6712 0.4581 0.7559 0.4310 0.8274 0.6435 0.5419 1.0294 0.2328 1.1438 1.2050 0.7140 1.2484 1.9647 1.3674 1.6532 2.1261 3.3507 2.6053 1.2543 1.7138 4.0177 3.7270 1.2623 3.1147 4.0240 3.5533 1.4055 1.1646 3.1645 2.0621 2.3079 2.6190 1.6885 2.3695 4.6744 5.1514 6.3009 10.9227 11.2888 10.9572 7.6696 2.0350 7.3023 1.3364 1.6401 1.3849 1.3168 1.3510 1.4430 1.5868 5.2053 4.4229 9.3349 8.6664 3.4815 8.5841 2.8201 1.5563 5.7122 5.7321 5.7422 6.1856 6.2459 6.2988 1.1279 0.9055 0.0496 0.3838 0.2529 0.0823 1.1693 3.2653 1.2972 1.7746 0.0087 0.9904 1.3223 1.0230 5.5088 3.1154 3.3092 2.3821 4.4487 6.2002 1.8722 0.2180 3.0352 0.5437 1.5809 5.0980 4.0369 1.3204 1.8965 3.9591 2.1119 1.3613 8.6533 9.6341 0.1700 1.8272 12.2150 6.2105 8.6330 5.3517 7.9960 6.1111 7.7892 54.7974 65.2673 65.8593 23.0298 12.2455 19.7529 21.2450 12.3903 19.6876 14.9904 102.2187 12.7209 13.7050 13.1585 46.9738 71.6532 157.8138 111.3471 59.5553 226.0358 33.7443 6.4406 9.9750 3.8587 24.7249 84.4436 3.0195 10.9329 23.4965 89.0185 165.4854 57.8645 36.3860 242.9520 22.0302 269.0212 31.4681 42.7109 10.0355 11.4528 10.4554 6.5772 7.0976 5.3471 9 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 -0.12 -0.07 -0.01 -0.04 0.11 0.25 -0.06 -0.20 -0.02 0.14 -0.05 -0.06 0.02 0.23 0.01 -0.06 0.09 0.12 0.33 0.04 -0.20 0.09 -0.06 -0.19 0.08 0.08 -0.20 -0.13 0.05 0.09 0.06 0.14 0.05 -0.18 0.08 0.13 0.03 -0.10 0.02 -0.01 -0.08 -0.02 0.00 0.12 0.10 -0.04 -0.05 0.04 0.17 -0.01 -0.09 0.05 -0.01 -0.15 -0.13 0.05 0.09 0.01 0.01 0.03 -0.05 -0.15 -0.01 -0.04 -0.16 -0.02 0.02 -0.03 0.01 -0.05 -0.04 0.01 -0.07 -0.02 0.03 -0.13 -0.15 0.02 -0.02 -0.22 -0.05 -0.01 -0.21 -0.06 -0.08 -0.19 0.01 -0.02 0.00 0.03 -0.10 -0.05 0.01 0.01 0.07 0.27 0.06 0.01 0.08 -0.02 -0.19 -0.07 -0.03 -0.01 -0.03 0.03 0.05 -0.04 -0.02 0.00 0.03 0.15 0.00 -0.20 -0.05 -0.06 0.10 -0.03 -0.21 0.16 0.10 -0.13 -0.05 -0.23 0.07 -0.13 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