Gaussian 09 GINC-KIMIK2065 CBGUSER 000267748 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 277.18810319999983 0 1 AuxInfo=1/0/N:18,14,15,11,12,19,16,13,10,17,2,7,9,8,5,6,3,4,1/E:(2,3)(4,5)(17,18)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.2,15.1,16.1,17.1,18.1/rA:31SFO1O1O1O1NNN2C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s6s8;s1;s10;s10;;s11s13;s12s13;s8;s5s7s8;s13;s2s16;s11;s12;s7;s14;s15;s16;s16;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11839.inp" -scrdir="/scratch/" chk=000267748.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 000267748 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 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 5 6 7 7 8 8 8 10 10 11 11 12 12 13 13 13 14 15 16 16 16 18 18 18 19 19 3 4 7 10 19 17 9 17 22 9 16 17 11 12 14 20 15 21 14 15 18 23 24 19 25 26 27 28 29 30 31 1.4346 1.4462 1.7768 1.7024 1.3717 1.2178 1.1917 1.3879 1.0357 1.353 1.498 1.4663 1.4024 1.4042 1.3944 1.0999 1.3911 1.0974 1.4049 1.4089 1.4904 1.0892 1.0887 1.5316 1.1154 1.1198 1.0992 1.1025 1.0995 1.1079 1.1083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 1 1 17 9 9 16 6 1 1 11 10 10 14 10 10 15 14 14 15 11 11 13 12 12 13 8 8 8 19 19 25 5 5 7 13 13 13 27 27 28 2 2 2 16 16 30 1 1 1 1 1 1 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 4 7 10 7 10 10 17 22 22 16 17 17 8 11 12 12 14 20 20 15 21 21 15 18 18 13 23 23 13 24 24 19 25 26 25 26 26 7 8 8 27 28 29 28 29 29 16 30 31 30 31 31 120.4201 106.9496 112.1651 99.801 110.767 104.7005 122.7802 117.7053 119.2743 123.279 120.2288 116.4921 118.4781 120.7394 119.6524 119.6007 120.2376 120.0521 119.7067 120.3716 119.8535 119.774 119.5053 120.3303 120.1599 120.2007 119.6469 120.1509 120.084 119.9608 119.9552 111.612 108.5278 108.9499 109.6482 111.1359 106.8167 122.5941 118.8589 118.5409 112.7031 110.5741 112.6254 106.8837 106.9069 106.7874 109.7691 106.8437 106.8977 110.9941 112.617 109.4763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 10 10 3 3 4 4 7 7 1 1 22 22 16 17 9 9 9 17 17 17 9 9 16 16 1 1 12 12 1 1 11 11 10 10 20 20 10 10 21 21 15 15 18 18 14 14 18 18 14 14 14 15 15 15 8 8 8 25 25 25 26 26 26 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 10 10 10 10 10 10 17 17 17 17 9 9 16 16 16 16 16 16 17 17 17 17 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 22 17 22 17 22 11 12 11 12 11 12 5 8 5 8 6 6 19 25 26 19 25 26 5 7 5 7 14 20 14 20 15 21 15 21 13 23 13 23 13 24 13 24 11 23 11 23 12 24 12 24 27 28 29 27 28 29 2 30 31 2 30 31 2 30 31 59.7852 -114.5365 -174.0707 11.6077 -59.4053 126.2731 -33.6904 145.3166 -171.3547 7.6523 81.9249 -99.0681 6.3222 -174.5853 -179.4415 -0.349 -0.3455 179.792 -73.4948 47.4498 163.4056 106.3724 -132.683 -16.7272 -169.8921 10.9809 10.2364 -168.8906 178.8641 -1.8279 -0.1435 179.1646 -178.9421 0.7201 0.0763 179.7385 0.1317 179.6758 -179.1787 0.3653 0.0025 -179.9285 -179.6599 0.4091 -0.0521 -179.5938 179.1771 -0.3646 -0.015 179.916 -179.2455 0.6855 150.9374 -89.5041 29.88 -29.8385 89.72 -150.8959 -71.4942 170.6189 47.4747 168.2163 50.3294 -72.8148 50.3522 -67.5347 169.3211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 186 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= 10153 NPrTT= 51794 LenC2= 8831 LenP2D= 28004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.26D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00317 0.00468 0.00602 0.00728 0.00784 0.00876 0.01018 0.01097 0.01559 0.01913 0.02012 0.02067 0.02075 0.02099 0.02109 0.02124 0.02138 0.02438 0.03452 0.04746 0.04994 0.05367 0.05773 0.06021 0.07159 0.07342 0.09450 0.09926 0.10743 0.12713 0.12995 0.13784 0.15903 0.15961 0.15995 0.15998 0.16000 0.16000 0.16003 0.16007 0.16651 0.18832 0.19439 0.20611 0.22007 0.22283 0.22583 0.23143 0.23964 0.24519 0.24967 0.24997 0.25499 0.25965 0.28791 0.29395 0.30627 0.31543 0.31965 0.32675 0.32821 0.32897 0.33358 0.33399 0.33718 0.33757 0.33804 0.33977 0.34830 0.34934 0.35937 0.39608 0.41352 0.41824 0.41991 0.44194 0.44596 0.44811 0.45691 0.47519 0.49167 0.51257 0.54601 0.55942 0.94337 1.00243 1.01452 RFO step: Lambda=-2.13695144D-07. 1 2 3 0.00148398 0.00000109 0.00000000 0.00000073 0.00000002 0.00000002 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 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 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 3.04858 3.06361 3.55049 3.55169 2.76049 2.37383 2.41401 2.59707 1.94519 2.64138 2.79184 2.75685 2.65165 2.65300 2.66736 2.06566 2.66721 2.06839 2.68503 2.68501 2.86627 2.07027 2.07056 2.89580 2.09041 2.08175 2.08539 2.09234 2.08541 2.08790 2.08289 2.12434 1.90239 1.93053 1.74905 1.91279 1.81157 2.13347 2.00772 2.11867 2.14646 2.02895 2.10745 1.99562 2.07335 2.03924 2.16972 2.04236 2.11201 2.12879 2.04585 2.10765 2.12946 2.07422 2.10406 2.10480 2.11895 2.07746 2.08677 2.11521 2.08024 2.08773 1.97216 1.88785 1.85768 1.89704 1.92836 1.92004 2.20418 2.09924 1.97974 1.94898 1.93020 1.94776 1.87284 1.88877 1.87190 1.90597 1.87372 1.87358 1.91368 1.96327 1.93093 0.91130 -2.00269 -3.12343 0.24577 -1.14642 2.22278 -0.50839 2.59022 -2.89761 0.20100 1.52972 -1.65486 0.16557 -2.98472 3.06531 -0.08498 0.00545 3.11971 -1.29791 0.80306 2.86573 1.87222 -2.31001 -0.24733 -3.03821 0.11151 0.07670 -3.05677 3.10049 -0.04760 0.00534 3.14044 -3.10247 0.01680 -0.00649 3.11278 0.00361 3.14020 -3.13142 0.00518 -0.00128 3.13598 -3.12025 0.01701 -0.01085 3.13577 3.11506 -0.02150 0.00963 -3.12761 -3.11628 0.02967 2.64312 -1.55579 0.52651 -0.51443 1.56985 -2.63103 -1.14202 3.09265 0.93619 3.04546 0.99695 -1.15951 0.93711 -1.11141 3.01532 -0.00002 -0.00005 -0.00004 -0.00008 0.00007 -0.00003 0.00011 -0.00006 0.00001 0.00007 -0.00010 0.00002 0.00002 -0.00003 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00006 0.00005 -0.00009 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00002 0.00001 -0.00003 -0.00005 0.00000 0.00006 -0.00018 -0.00004 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00004 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00003 0.00002 -0.00006 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00002 -0.00003 0.00000 -0.00004 -0.00003 0.00004 0.00001 0.00004 0.00001 -0.00003 0.00001 0.00000 -0.00005 -0.00003 0.00003 0.00001 0.00002 0.00003 0.00000 0.00003 0.00000 0.00002 0.00002 0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00006 -0.00003 -0.00003 -0.00002 -0.00007 0.00007 -0.00002 0.00000 0.00002 -0.00008 0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00008 0.00004 0.00004 -0.00003 -0.00003 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00009 0.00007 -0.00005 -0.00006 -0.00004 0.00032 0.00037 0.00038 0.00043 0.00036 0.00041 -0.00020 -0.00017 -0.00017 -0.00014 -0.00022 -0.00019 -0.00012 0.00017 -0.00018 0.00010 0.00005 0.00009 0.00014 0.00020 0.00014 0.00010 0.00016 0.00010 0.00016 -0.00010 0.00020 -0.00007 -0.00001 -0.00001 -0.00005 -0.00004 0.00002 0.00000 0.00006 0.00003 0.00002 0.00002 0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 -0.00008 0.00014 0.00007 0.00020 0.00008 0.00001 0.00014 0.00007 0.00000 0.00013 0.00008 0.00003 -0.00045 -0.00037 -0.00002 -0.00003 0.00013 -0.00003 0.00004 0.00025 -0.00011 0.00000 0.00005 -0.00004 -0.00007 0.00002 -0.00006 0.00003 -0.00002 -0.00002 0.00001 -0.00002 -0.00003 -0.00013 0.00012 -0.00015 -0.00005 -0.00004 -0.00004 -0.00002 0.00001 0.00004 -0.00002 -0.00009 -0.00006 0.00018 -0.00008 0.00015 0.00039 -0.00043 -0.00017 0.00011 0.00006 -0.00032 -0.00017 0.00026 -0.00009 0.00007 -0.00006 -0.00001 0.00005 0.00002 -0.00007 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00003 0.00000 -0.00002 0.00001 -0.00011 -0.00010 -0.00003 0.00017 -0.00013 0.00020 -0.00002 0.00007 -0.00005 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00019 0.00008 0.00008 -0.00019 -0.00010 -0.00004 0.00073 0.00028 0.00073 0.00027 0.00088 0.00043 0.00153 0.00156 0.00139 0.00142 0.00142 0.00145 -0.00055 -0.00049 0.00005 0.00011 0.00013 -0.00001 -0.00018 -0.00011 0.00006 -0.00004 0.00004 0.00021 -0.00046 -0.00051 -0.00060 -0.00065 0.00001 0.00020 -0.00003 0.00016 0.00000 -0.00014 0.00003 -0.00010 0.00001 0.00002 -0.00017 -0.00017 -0.00001 -0.00004 0.00012 0.00009 0.00000 0.00000 -0.00003 -0.00004 -0.00001 0.00003 0.00003 0.00006 0.00088 0.00089 0.00087 0.00084 0.00085 0.00083 -0.00039 -0.00049 -0.00023 -0.00031 -0.00041 -0.00015 -0.00059 -0.00068 -0.00042 0.00004 0.00000 -0.00041 -0.00036 0.00002 -0.00003 0.00010 -0.00002 0.00004 0.00020 -0.00014 0.00003 0.00006 -0.00002 -0.00005 0.00002 -0.00003 0.00002 0.00000 0.00001 0.00004 -0.00002 -0.00002 -0.00012 0.00010 -0.00017 -0.00004 -0.00002 -0.00003 -0.00002 0.00001 0.00005 -0.00002 -0.00011 0.00001 0.00015 -0.00010 0.00013 0.00032 -0.00036 -0.00020 0.00011 0.00009 -0.00039 -0.00015 0.00023 -0.00008 0.00006 -0.00005 -0.00001 0.00004 0.00002 -0.00006 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00011 -0.00008 -0.00010 0.00021 -0.00009 0.00017 -0.00005 0.00008 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00019 0.00017 0.00015 -0.00025 -0.00016 -0.00008 0.00105 0.00064 0.00111 0.00070 0.00124 0.00083 0.00133 0.00139 0.00121 0.00128 0.00120 0.00126 -0.00066 -0.00032 -0.00014 0.00021 0.00018 0.00008 -0.00005 0.00009 0.00020 0.00006 0.00020 0.00031 -0.00030 -0.00062 -0.00040 -0.00072 0.00000 0.00019 -0.00008 0.00011 0.00002 -0.00014 0.00008 -0.00007 0.00003 0.00004 -0.00016 -0.00015 -0.00004 -0.00007 0.00012 0.00009 0.00001 0.00000 -0.00004 -0.00005 0.00000 0.00002 0.00005 0.00008 0.00081 0.00082 0.00081 0.00076 0.00077 0.00075 -0.00025 -0.00042 -0.00003 -0.00023 -0.00040 -0.00001 -0.00051 -0.00069 -0.00030 3.04862 3.06362 3.55008 3.55133 2.76050 2.37380 2.41412 2.59705 1.94522 2.64158 2.79171 2.75688 2.65171 2.65298 2.66731 2.06568 2.66718 2.06841 2.68503 2.68501 2.86631 2.07025 2.07054 2.89568 2.09051 2.08158 2.08535 2.09232 2.08538 2.08788 2.08290 2.12439 1.90237 1.93042 1.74906 1.91295 1.81147 2.13361 2.00804 2.11831 2.14626 2.02905 2.10754 1.99523 2.07320 2.03947 2.16964 2.04243 2.11196 2.12879 2.04590 2.10767 2.12939 2.07421 2.10405 2.10481 2.11893 2.07746 2.08679 2.11522 2.08023 2.08773 1.97206 1.88777 1.85758 1.89725 1.92827 1.92021 2.20413 2.09932 1.97971 1.94900 1.93020 1.94777 1.87284 1.88875 1.87188 1.90616 1.87389 1.87374 1.91344 1.96311 1.93085 0.91235 -2.00205 -3.12232 0.24647 -1.14518 2.22361 -0.50706 2.59161 -2.89639 0.20228 1.53092 -1.65359 0.16491 -2.98504 3.06517 -0.08477 0.00564 3.11979 -1.29795 0.80315 2.86593 1.87227 -2.30981 -0.24703 -3.03850 0.11089 0.07631 -3.05749 3.10049 -0.04741 0.00526 3.14055 -3.10246 0.01666 -0.00641 3.11270 0.00364 3.14024 -3.13158 0.00502 -0.00132 3.13591 -3.12013 0.01710 -0.01085 3.13577 3.11502 -0.02156 0.00962 -3.12759 -3.11623 0.02974 2.64393 -1.55496 0.52732 -0.51367 1.57062 -2.63028 -1.14227 3.09223 0.93616 3.04524 0.99654 -1.15952 0.93659 -1.11210 3.01502 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000029 0.004916 0.001484 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.568120e-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 1 1 1 1 2 5 6 7 7 8 8 8 10 10 11 11 12 12 13 13 13 14 15 16 16 16 18 18 18 19 19 3 4 7 10 19 17 9 17 22 9 16 17 11 12 14 20 15 21 14 15 18 23 24 19 25 26 27 28 29 30 31 1.6132 1.6212 1.8788 1.8795 1.4608 1.2562 1.2774 1.3743 1.0293 1.3978 1.4774 1.4589 1.4032 1.4039 1.4115 1.0931 1.4114 1.0945 1.4209 1.4208 1.5168 1.0955 1.0957 1.5324 1.1062 1.1016 1.1035 1.1072 1.1036 1.1049 1.1022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 3 3 3 4 4 7 1 1 17 9 9 16 6 1 1 11 10 10 14 10 10 15 14 14 15 11 11 13 12 12 13 8 8 8 19 19 25 5 5 7 13 13 13 27 27 28 2 2 2 16 16 30 1 1 1 1 1 1 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 4 7 10 7 10 10 17 22 22 16 17 17 8 11 12 12 14 20 20 15 21 21 15 18 18 13 23 23 13 24 24 19 25 26 25 26 26 7 8 8 27 28 29 28 29 29 16 30 31 30 31 31 121.7156 108.9988 110.6114 100.2135 109.5949 103.7955 122.2391 115.0339 121.3907 122.9829 116.2501 120.7482 114.3407 118.7941 116.8401 124.3157 117.0189 121.0091 121.9709 117.2188 120.7594 122.009 118.844 120.5536 120.5963 121.4067 119.0297 119.563 121.1925 119.1891 119.6179 112.9967 108.1656 106.4373 108.6925 110.4871 110.01 126.2899 120.2777 113.4305 111.6684 110.5924 111.5985 107.3057 108.2183 107.2519 109.2041 107.356 107.3484 109.6458 112.4873 110.6341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 3 4 4 10 10 3 3 4 4 7 7 1 1 22 22 16 17 9 9 9 17 17 17 9 9 16 16 1 1 12 12 1 1 11 11 10 10 20 20 10 10 21 21 15 15 18 18 14 14 18 18 14 14 14 15 15 15 8 8 8 25 25 25 26 26 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 7 7 7 7 7 7 10 10 10 10 10 10 17 17 17 17 9 9 16 16 16 16 16 16 17 17 17 17 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 19 19 17 22 17 22 17 22 11 12 11 12 11 12 5 8 5 8 6 6 19 25 26 19 25 26 5 7 5 7 14 20 14 20 15 21 15 21 13 23 13 23 13 24 13 24 11 23 11 23 12 24 12 24 27 28 29 27 28 29 2 30 31 2 30 31 2 30 52.2135 -114.7457 -178.9592 14.0817 -65.6851 127.3557 -29.1286 148.4085 -166.0207 11.5164 87.6466 -94.8163 9.4865 -171.012 175.6293 -4.8691 0.3125 178.7463 -74.3645 46.0117 164.1942 107.27 -132.3537 -14.1712 -174.0764 6.3888 4.3949 -175.1399 177.6452 -2.7271 0.3061 179.9337 -177.7587 0.9623 -0.3721 178.349 0.2069 179.9204 -179.4169 0.2965 -0.0733 179.6783 -178.7772 0.9744 -0.6219 179.6662 178.4798 -1.2321 0.5515 -179.199 -178.5498 1.6997 151.4395 -89.14 30.167 -29.4747 89.9459 -150.7472 -65.433 177.1957 53.6399 174.4921 57.1208 -66.4349 53.6922 -63.6791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 277.18810319999983 AuxInfo=1/0/N:18,14,15,11,12,19,16,13,10,17,2,7,9,8,5,6,3,4,1/E:(2,3)(4,5)(17,18)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.2,15.1,16.1,17.1,18.1/rA:31SFO1O1O1O1NNN2C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s6s8;s1;s10;s10;;s11s13;s12s13;s8;s5s7s8;s13;s2s16;s11;s12;s7;s14;s15;s16;s16;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.731011 0.000000 1.434587 6.436276 0.000000 1.446200 6.568105 2.500105 0.000000 3.045120 3.503605 3.187077 4.331891 0.000000 5.773352 4.130941 6.255749 6.159121 4.495910 0.000000 1.776790 4.440817 2.588673 2.474531 2.286942 4.009116 0.000000 4.126375 2.992190 4.545800 4.911840 2.314421 2.188202 2.453713 0.000000 4.581975 3.859986 5.094998 5.012541 3.527075 1.191674 2.820249 1.352982 0.000000 1.702411 5.351358 2.607500 2.595306 3.129758 6.559119 2.755065 4.683376 5.413910 0.000000 2.702838 5.144320 3.052423 3.885946 2.811325 6.938196 3.473029 4.849267 5.851541 1.402351 0.000000 2.689866 5.824412 3.815053 2.917932 4.314060 7.248024 3.635263 5.564882 6.149574 1.404208 2.425647 0.000000 4.509519 5.907992 5.221865 5.192399 4.859563 8.496509 5.265580 6.565772 7.490227 2.807296 2.426703 2.425898 0.000000 3.995724 5.439340 4.413434 5.014854 3.842758 7.914424 4.697522 5.834274 6.896198 2.424937 1.394381 2.798203 1.404902 0.000000 3.985096 6.086530 4.970974 4.304788 5.047856 8.185293 4.816601 6.440276 7.148713 2.425300 2.800298 1.391058 1.408925 2.430750 0.000000 5.302057 2.376634 5.594544 6.249956 2.744326 2.750827 3.783978 1.498005 2.509747 5.555381 5.381013 6.454721 6.972484 6.146411 7.105289 0.000000 2.784500 3.453620 3.211631 3.794434 1.217782 3.525424 1.387881 1.466258 2.444994 3.298514 3.479529 4.327827 5.384072 4.593873 5.264810 2.520616 0.000000 5.999908 6.668496 6.676098 6.641198 6.107340 9.690455 6.690699 7.786847 8.751766 4.297650 3.792241 3.789803 1.490419 2.511944 2.513254 8.018754 6.703037 0.000000 6.120063 1.371710 6.672936 6.942330 3.729657 3.171266 4.592755 2.505939 3.202654 6.091411 5.943021 6.726283 7.057823 6.452980 7.180528 1.531554 3.490063 7.923347 0.000000 2.869467 5.144162 2.754649 4.249424 2.289189 6.700034 3.455438 4.545034 5.639610 2.172813 1.099865 3.424445 3.421791 2.161946 3.900105 4.967019 3.194861 4.672418 5.751739 0.000000 2.842164 6.320663 4.108347 2.501145 4.940159 7.272502 3.745289 5.836728 6.189074 2.170273 3.420491 1.097359 3.420137 3.895551 2.157612 6.892021 4.699979 4.669395 7.140294 4.331396 0.000000 2.437409 4.780403 3.306528 2.565972 3.197972 3.594107 1.035747 2.623266 2.459404 3.546431 4.430529 4.176753 6.028824 5.607332 5.406019 4.092834 2.098769 7.436238 4.792358 4.483781 4.030329 0.000000 4.855158 5.661126 5.059982 5.986409 4.177019 8.407613 5.449141 6.275346 7.448795 3.409412 2.152508 3.887415 2.167353 1.089233 3.420710 6.356173 5.118263 2.726506 6.661057 2.478246 4.984766 6.408099 0.000000 4.842206 6.736089 5.910146 4.908857 6.044865 8.862464 5.635188 7.258008 7.866143 3.411344 3.888970 2.152409 2.168423 3.418244 1.088673 7.941760 6.165309 2.723358 7.879494 4.988767 2.479703 6.097457 4.322543 0.000000 6.068963 3.323268 6.206610 6.982436 3.582411 2.621122 4.515485 2.133072 2.741021 6.506578 6.335561 7.466354 8.043837 7.159198 8.176747 1.115390 3.317362 9.100805 2.176821 5.814273 7.862768 4.710593 7.322869 9.025595 0.000000 5.179790 2.606381 5.301539 6.320579 2.250202 3.803103 3.935891 2.141822 3.387957 5.258298 4.822115 6.271531 6.495865 5.520816 6.824231 1.119783 2.551569 7.496948 2.199175 4.275798 6.863659 4.492908 5.583772 7.736567 1.794632 0.000000 6.502450 7.541045 7.245987 6.945667 6.993647 10.432397 7.319466 8.599049 9.475050 4.832153 4.560719 4.061084 2.166616 3.396223 2.692001 8.934560 7.492509 1.099210 8.809422 5.515378 4.766180 7.991452 3.725224 2.492994 10.028212 8.474199 0.000000 6.466370 6.173859 7.235495 7.121294 6.206206 9.502241 6.887168 7.690078 8.657181 4.790545 4.280690 4.279530 2.142841 3.034527 3.036954 7.785143 6.769179 1.102506 7.492327 5.114056 5.116692 7.587793 3.148320 3.149097 8.876532 7.311784 1.768536 0.000000 6.507514 7.173699 6.978879 7.283883 6.413563 10.280113 7.263536 8.279503 9.338735 4.832499 4.064402 4.558608 2.165904 2.691779 3.397874 8.402754 7.165208 1.099515 8.391310 4.771489 5.510526 8.092150 2.498284 3.721528 9.446671 7.754458 1.766397 1.767678 0.000000 7.111657 1.997434 7.571613 8.002049 4.505593 3.933749 5.630833 3.464615 4.152753 7.007461 6.705483 7.662960 7.750503 7.100682 8.011299 2.188364 4.444797 8.490652 1.107899 6.444917 8.143234 5.870748 7.163007 8.709913 2.468266 2.602796 9.420773 7.983445 8.875167 0.000000 6.386805 1.998392 7.070741 7.003431 4.398909 2.647063 4.743717 2.712515 2.925726 6.486965 6.556172 6.991997 7.582657 7.117150 7.519366 2.208937 3.873382 8.478138 1.108260 6.464313 7.247762 4.705235 7.447457 8.125369 2.637604 3.132778 9.284510 8.027960 9.052146 1.809543 0.000000 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5.030696 2.526163 6.208123 4.347354 0.000000 6.093780 3.388707 6.280736 7.037965 3.700089 2.543718 4.405198 2.103649 2.727725 6.787560 6.812543 7.684239 8.580733 7.767026 8.531124 1.106198 3.323786 9.736220 2.158342 6.353836 7.923214 4.519449 8.071401 9.346112 0.000000 5.316290 2.652294 5.428876 6.556040 2.347902 3.768774 3.911711 2.077803 3.373089 5.637599 5.380847 6.638497 7.152963 6.224789 7.324470 1.101616 2.558429 8.242788 2.177946 4.862656 7.096487 4.421294 6.404457 8.219160 1.808649 0.000000 6.670656 8.157295 7.494562 7.136971 7.368406 10.640008 7.509322 8.890323 9.574548 4.830739 4.619473 4.108088 2.180467 3.428884 2.715235 9.512528 7.767361 1.103540 9.464675 5.580597 4.830320 8.165251 3.752928 2.508455 10.592137 9.170629 0.000000 6.650260 6.837020 7.476642 7.376448 6.571534 9.818405 7.095160 8.040803 8.857319 4.795818 4.340176 4.343581 2.169761 3.072824 3.079179 8.434953 7.066921 1.107220 8.220298 5.184156 5.198737 7.805575 3.179802 3.194322 9.536639 8.060004 1.780638 0.000000 6.676791 7.841971 7.183720 7.507820 6.823081 10.626969 7.492116 8.658943 9.561930 4.828253 4.108645 4.614540 2.179605 2.715973 3.426454 9.091051 7.490679 1.103553 9.133680 4.830849 5.575582 8.308971 2.511565 3.749912 10.157876 8.560708 1.788044 1.780033 0.000000 7.265608 2.077873 7.719814 8.265736 4.547399 3.944220 5.621695 3.451761 4.211729 7.361586 7.205144 8.043157 8.417532 7.766918 8.538945 2.169658 4.461813 9.273588 1.104869 6.929299 8.412702 5.854110 7.935167 9.243168 2.469248 2.537094 10.163229 8.806922 9.706779 0.000000 6.589144 2.075810 7.331221 7.286430 4.525789 2.628901 4.795071 2.766073 3.005206 6.842398 7.033798 7.326083 8.137931 7.694664 7.958589 2.203440 3.971317 9.104217 1.102219 6.946483 7.479883 4.757869 8.103845 8.550366 2.571189 3.108151 9.861435 8.681006 9.713491 1.814919 0.000000 0.4625510 0.2020670 0.1624526 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= 213 213 214 214 214 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 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= 10153 NPrTT= 51794 LenC2= 8690 LenP2D= 27309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 8.63D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 212 212 212 212 212 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1349.10310139903 -1348.57583884772 0.527262551304 -1349.51580751296 -0.939968665237 -1349.49426215904 0.021545353925 -1349.67424196002 -0.179979800981 -1349.78124688192 -0.107004921907 -1349.78552350695 -0.004276625029 -1349.78769209887 -0.002168591914 -1349.78813636518 -0.000444266318 -1349.78814363177 -0.000007266590 -1349.78814630605 -0.000002674279 -1349.78802349767 0.000122808387 -1349.78802389556 -0.000000397896 -1349.78802362525 0.000000270312 -1349.78802419362 -0.000000568375 -1349.78802422179 -0.000000028170 -1349.78802422402 -0.000000002222 -1349.78802422439 -0.000000000372 -1349.78802422442 -0.000000000031 -1349.78802422446 -0.000000000045 -1349.78802422 20 1.346726160333e+03 -6.477433106777e+03 2.129718590980e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 402653184 MDV= 96116176 LenX= 96116176 LenY= 96066451 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.77189395e-01 2.28423827e+00 8.41932983e-02 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 16 9 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.031124974 0.106394943 0.030246119 -0.058558620 0.018370060 0.014042752 0.007525564 -0.072068315 -0.183618353 -0.028155133 -0.110626157 0.144253358 -0.022595706 0.028688362 -0.044726708 0.114070304 0.040239805 0.019813215 0.054798737 0.022000801 0.015201973 -0.020595793 0.029344631 -0.028914758 -0.107244276 -0.068204544 0.004459398 -0.044398608 0.057016237 0.002846041 0.010760301 -0.004567576 -0.019381698 0.006083815 -0.014880759 0.015154312 -0.004903027 0.003143614 0.001593868 -0.000096626 -0.000375938 -0.000619026 -0.001581612 0.002631127 -0.001374958 0.010130778 -0.001777531 -0.010917459 0.019334355 -0.030227331 0.039107697 -0.009056724 0.011239926 0.000543524 0.045779417 -0.010209212 -0.006857400 -0.003643309 -0.000875373 0.004162910 0.000682255 -0.000494321 -0.001586029 -0.004410187 0.001135952 -0.005027702 -0.000698856 0.001998376 -0.002889737 -0.002625950 0.000283228 0.003239320 -0.003898823 -0.000215411 0.005091138 0.003346713 -0.004337614 0.012112189 -0.001516601 -0.001475025 0.002965326 0.001330091 0.003080589 0.001337218 0.000387382 0.000395920 -0.003367100 0.004464049 -0.003956553 -0.002475481 0.004161117 -0.001671913 -0.004413947 0.183618353 0.039153437 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1349.88188621887 -1349.88190284310 -0.000016624234 -1349.88189660299 0.000006240110 -1349.88190345954 -0.000006856543 -1349.88190362010 -0.000000160564 -1349.88190367515 -0.000000055050 -1349.88190368509 -0.000000009943 -1349.88190368544 -0.000000000350 -1349.88190368579 -0.000000000351 -1349.88190368585 -0.000000000055 -1349.88190368585 -0.000000000004 -1349.88190369 11 1.344614903627e+03 -6.361558299607e+03 2.073530801407e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 402653184 MDV= 96116176 LenX= 96116176 LenY= 96066451 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= 24753 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 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 -88.330429 -24.258246 -18.821581 -18.789234 -18.786189 -18.779445 -14.151438 -14.107124 -14.062753 -10.073414 -9.994839 -9.974875 -9.972672 -9.950019 -9.946830 -9.944223 -9.936574 -9.935050 -9.913588 -7.920505 -5.940126 -5.939372 -5.937443 -1.086494 -1.077310 -1.011475 -0.996014 -0.911477 -0.906203 -0.856996 -0.819323 -0.747060 -0.740922 -0.711522 -0.685003 -0.664076 -0.634932 -0.606310 -0.584950 -0.561551 -0.548240 -0.524127 -0.505074 -0.486038 -0.472360 -0.463278 -0.452720 -0.446918 -0.438978 -0.426182 -0.417750 -0.414820 -0.410718 -0.406960 -0.399472 -0.397007 -0.394509 -0.378400 -0.367670 -0.363961 -0.350825 -0.345676 -0.331598 -0.311054 -0.301113 -0.288399 -0.275127 -0.272061 -0.268485 -0.263982 -0.263169 -0.257246 -0.254207 -0.249941 -0.224337 -0.141313 -0.115557 -0.091119 -0.069123 -0.043921 -0.036505 -0.011341 0.010847 0.015606 0.058076 0.066981 0.074430 0.079727 0.085994 0.092583 0.093776 0.102618 0.117255 0.124441 0.131434 0.138114 0.143562 0.146990 0.159698 0.162917 0.169469 0.182432 0.192666 0.195390 0.208344 0.217576 0.227224 0.233707 0.242464 0.247527 0.261224 0.270206 0.281006 0.289392 0.291199 0.310867 0.312003 0.314695 0.321347 0.329325 0.332671 0.341118 0.350382 0.363479 0.365103 0.369362 0.379900 0.385478 0.393089 0.398639 0.415271 0.423097 0.427031 0.431194 0.445791 0.458894 0.469792 0.478240 0.493659 0.504758 0.510018 0.555143 0.560523 0.567061 0.582045 0.595111 0.597900 0.614572 0.629518 0.632298 0.639388 0.651552 0.676652 0.696917 0.708871 0.718863 0.729986 0.741711 0.759141 0.771131 0.776602 0.784309 0.815064 0.821747 0.859657 0.872719 0.885580 0.894846 0.905123 0.909770 0.935627 0.945657 0.958401 0.967196 0.986368 0.989234 0.997485 1.018160 1.026406 1.043605 1.065727 1.070845 1.074795 1.095343 1.129388 1.141655 1.164914 1.209374 1.224384 1.250658 1.310704 1.319498 1.403502 1.424211 1.436463 1.567354 1.645643 1.669966 1.840851 5.037663 5.071617 5.113893 7.368756 22.262162 22.311765 22.426572 22.501015 22.542529 22.559904 22.586005 22.628050 22.673804 22.750183 31.268815 31.418447 31.454958 41.411678 41.431428 41.466377 41.518110 52.929409 191.608813 121.098436 37.169653 29.116632 29.118143 29.118373 29.117134 22.048983 22.043911 22.044828 15.959946 15.960097 15.953284 15.956843 15.956748 15.954521 15.954416 15.954962 15.954816 15.955890 18.408732 17.471169 17.476932 17.477905 2.490027 3.627817 2.451425 2.619114 2.398238 2.843814 2.164827 1.537242 1.765301 1.774719 1.627062 2.187208 2.075033 1.845295 1.996863 1.469181 1.702652 1.550415 1.593691 1.615266 1.948453 1.867077 1.843487 1.449035 2.066267 1.599597 1.627653 1.524388 2.344283 1.389424 1.772621 2.169640 1.185738 1.609389 1.784421 1.968423 1.176483 1.101108 1.524116 1.349129 2.848103 2.784155 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7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74105 1.22734 0.97822 1.00464 1.14796 0.57840 1.79538 1.79763 1.79693 0.21047 0.20893 0.20744 0.66753 0.70829 0.71634 0.50467 0.45880 0.23769 1.13101 0.86139 1.02127 0.93287 1.13635 1.35997 1.41111 0.38840 0.48334 0.50368 1.13289 0.85884 0.98553 1.01660 1.21310 1.18811 0.85371 0.47377 0.45774 0.29435 1.13287 0.85886 0.98213 1.01430 1.21563 1.08479 0.96154 0.49536 0.41491 0.36360 1.13253 0.85916 0.97564 0.86206 1.21932 1.11806 1.04042 0.39555 0.36603 0.28516 1.13273 0.85887 0.99137 0.93246 0.93478 1.20840 1.15156 0.21216 0.41254 0.40227 1.15935 0.83095 0.82262 0.82378 0.95565 1.04250 1.05053 0.31908 0.32712 0.33039 1.15945 0.83070 0.85079 0.71598 0.97897 1.01414 1.01457 0.16509 0.22332 0.20257 1.16045 0.82966 0.95758 0.84835 0.92090 0.94028 0.83603 0.04842 0.22475 0.17787 1.17445 0.81390 0.75251 0.57131 0.81575 0.81074 0.94646 0.13278 0.05433 -0.01722 1.17440 0.81402 0.76059 0.53354 0.84315 0.83879 0.92740 0.10983 0.03482 0.14930 1.17439 0.81404 0.75627 0.54425 0.82681 0.87538 0.91124 0.09513 0.14226 0.11134 1.17447 0.81404 0.76418 0.38726 0.81877 0.84148 0.89621 0.02853 0.00258 -0.18102 1.17440 0.81405 0.75372 0.55933 0.83339 0.86107 0.91572 0.14047 0.18721 0.13269 1.17440 0.81406 0.75350 0.55325 0.84323 0.84980 0.91670 0.19237 0.10378 0.15969 1.17426 0.81427 0.73742 0.63028 0.93263 0.81610 0.91388 0.16995 0.06050 0.15010 1.17450 0.81449 0.80245 0.08048 0.82238 0.82806 0.83973 0.02993 0.07785 0.07615 1.17418 0.81433 0.72351 0.73429 0.89994 0.89706 0.93940 0.18751 0.18012 0.24676 1.17452 0.81420 0.76464 0.58449 0.68737 0.87851 0.96921 0.04774 0.09861 0.15744 0.50469 0.19684 0.50619 0.20305 0.46712 0.14584 0.51370 0.23840 0.51384 0.23859 0.50274 0.24888 0.50088 0.21622 0.50914 0.25944 0.50485 0.24820 0.50901 0.25838 0.51257 0.27542 0.51174 0.25515 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 S F O O O O N N N C C C C C C C C C C H H H H H H H H H H H H 1.012293 -0.229389 -0.474640 -0.523995 -0.253929 -0.237138 -0.661961 -0.155587 0.055716 -0.054999 -0.185853 -0.251114 0.453512 -0.372032 -0.360778 -0.399390 0.453970 -0.797089 -0.176738 0.298478 0.290765 0.387038 0.247901 0.247571 0.248386 0.282898 0.231419 0.246953 0.232609 0.212012 0.233112 0.00000 -5.20640697e-01 2.10640892e+00 1.13102194e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3233 5.3540 0.2875 5.5226 -93.8355 -131.3996 -119.4890 -4.1479 -10.6861 -3.5209 21.0726 -16.4916 -4.5810 -4.1479 -10.6861 -3.5209 -18.9897 93.2029 -5.5691 15.3193 106.6319 -34.5148 -13.1659 34.3059 -10.3960 2.5695 -5534.3611 -2294.7013 -688.0769 123.2248 -302.7545 -56.5713 -1.2713 -35.2243 -16.5274 -1163.4689 -1043.9835 -504.9696 14.3994 -7.2646 1.2375 0 -1349.8819037 4.022E-9 4.078E-5 15.6669274,-12.2610953,-3.4058321,-3.0838417,-7.9448298,-2.6177238 C01 [X(C10H12F1N3O4S1)] -0.5206407 2.1064089 0.1131022 @ -0.000036075 0.000014703 0.000033767 -0.000066271 0.000027434 0.000008365 0.000007750 0.000018818 0.000012438 0.000010351 0.000030617 -0.000031521 -0.000006818 -0.000038089 0.000017998 0.000099581 0.000082997 -0.000026969 -0.000040662 0.000004724 -0.000073196 0.000037035 0.000155200 -0.000117121 -0.000110397 -0.000142414 0.000078395 0.000017356 -0.000062718 0.000039966 0.000014778 -0.000006781 -0.000001731 0.000060755 0.000004850 -0.000026566 0.000011668 -0.000022746 -0.000003274 -0.000004315 0.000023231 -0.000023349 -0.000027984 0.000002502 0.000035076 0.000017971 0.000027166 0.000021823 -0.000035098 0.000019095 0.000036307 -0.000001266 -0.000000317 0.000007821 -0.000055011 -0.000005236 -0.000006105 -0.000002328 -0.000001944 -0.000012560 -0.000006697 -0.000002447 0.000014073 0.000029514 0.000001070 -0.000001155 0.000000073 -0.000009558 0.000011288 0.000008727 -0.000005132 -0.000010452 0.000027293 -0.000041260 -0.000030481 0.000019812 -0.000021629 0.000082339 0.000003695 0.000012614 -0.000003957 -0.000007046 0.000000035 -0.000004810 -0.000011753 0.000000255 0.000018377 0.000021946 -0.000046274 -0.000016725 0.000023415 -0.000018767 -0.000028060 277.18810319999983 AuxInfo=1/0/N:18,14,15,11,12,19,16,13,10,17,2,7,9,8,5,6,3,4,1/E:(2,3)(4,5)(17,18)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.2,15.1,16.1,17.1,18.1/rA:31SFO1O1O1O1NNN2C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s6s8;s1;s10;s10;;s11s13;s12s13;s8;s5s7s8;s13;s2s16;s11;s12;s7;s14;s15;s16;s16;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000267748 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H12FN3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 277.18810319999983 0 1 AuxInfo=1/0/N:18,14,15,11,12,19,16,13,10,17,2,7,9,8,5,6,3,4,1/E:(2,3)(4,5)(17,18)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.2,15.1,16.1,17.1,18.1/rA:31SFO1O1O1O1NNN2C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s6s8;s1;s10;s10;;s11s13;s12s13;s8;s5s7s8;s13;s2s16;s11;s12;s7;s14;s15;s16;s16;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8840.inp" -scrdir="/scratch/" chk=000267748-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 000267748 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 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000152 0.000041 0.079707 0.016040 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.041424e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1593.5306641393 222 516 222 75 75 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 0 277.18810319999983 AuxInfo=1/0/N:18,14,15,11,12,19,16,13,10,17,2,7,9,8,5,6,3,4,1/E:(2,3)(4,5)(17,18)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.2,15.1,16.1,17.1,18.1/rA:31SFO1O1O1O1NNN2C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s6s8;s1;s10;s10;;s11s13;s12s13;s8;s5s7s8;s13;s2s16;s11;s12;s7;s14;s15;s16;s16;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.942420 0.000000 1.613238 6.672526 0.000000 1.621194 6.916383 2.824999 0.000000 3.179849 3.549536 3.323402 4.624818 0.000000 5.750494 4.134138 6.392005 6.116113 4.598691 0.000000 1.878839 4.478850 2.847112 2.690446 2.347401 3.903782 0.000000 4.154685 2.983460 4.672398 5.024767 2.356736 2.248879 2.368854 0.000000 4.474448 3.875167 5.168363 4.907049 3.577733 1.277442 2.627301 1.397758 0.000000 1.879471 5.682986 2.875703 2.864334 3.396323 6.694929 2.957454 4.866812 5.456264 0.000000 2.835826 5.585227 3.209808 4.134470 3.164131 7.221606 3.698293 5.147844 6.031785 1.403193 0.000000 2.808209 6.192757 4.070087 3.081870 4.559698 7.256715 3.748594 5.676386 6.066727 1.403908 2.482144 0.000000 4.668254 6.484121 5.447966 5.411231 5.226507 8.735742 5.464929 6.863289 7.620019 2.789629 2.470102 2.467426 0.000000 4.139263 6.004941 4.586272 5.249031 4.235834 8.244081 4.922108 6.185743 7.111437 2.400171 1.411506 2.837570 1.420856 0.000000 4.122248 6.565768 5.217476 4.481012 5.345406 8.274292 4.960266 6.626033 7.140763 2.403273 2.842170 1.411425 1.420845 2.446527 0.000000 5.407671 2.440238 5.735110 6.431795 2.854963 2.729588 3.743547 1.477379 2.526801 5.879846 5.868664 6.741295 7.527535 6.751088 7.511472 0.000000 2.858957 3.487217 3.368508 4.001539 1.256176 3.565661 1.374310 1.458862 2.426063 3.507138 3.761958 4.478408 5.662071 4.905054 5.466657 2.552408 0.000000 6.184969 7.315309 6.920896 6.877746 6.501962 9.981432 6.911155 8.131148 8.928385 4.306173 3.856594 3.855249 1.516766 2.551565 2.552096 8.653553 7.011711 0.000000 6.303644 1.460786 6.884688 7.224201 3.824766 3.150679 4.611880 2.509942 3.243680 6.455050 6.445936 7.089308 7.674001 7.085936 7.667430 1.532392 3.546139 8.624997 0.000000 2.958715 5.552141 2.822429 4.476705 2.662010 7.062848 3.686952 4.890542 5.899607 2.178116 1.093097 3.464157 3.469319 2.195705 3.935037 5.488918 3.500613 4.745641 6.251196 0.000000 2.907178 6.608316 4.343657 2.582573 5.107483 7.142660 3.783898 5.841888 5.977495 2.177328 3.463484 1.094542 3.468926 3.931617 2.197239 7.046897 4.766347 4.747637 7.393092 4.351820 0.000000 2.495263 4.842150 3.528577 2.701586 3.258068 3.431218 1.029348 2.534342 2.206916 3.728145 4.637436 4.271148 6.217112 5.819624 5.537031 4.009458 2.102850 7.649183 4.802102 4.696052 4.051009 0.000000 5.001611 6.284756 5.202992 6.231693 4.600055 8.843076 5.698456 6.702123 7.759571 3.396236 2.166411 3.933109 2.180604 1.095540 3.440144 7.067747 5.470288 2.755256 7.383637 2.522104 5.027114 6.649692 0.000000 4.976000 7.218639 6.168330 5.054011 6.330982 8.897100 5.758811 7.415858 7.810795 3.399903 3.937840 2.168200 2.181315 3.440633 1.095693 8.324234 6.348870 2.757261 8.357691 5.030696 2.526163 6.208123 4.347354 0.000000 6.093780 3.388707 6.280736 7.037965 3.700089 2.543717 4.405198 2.103649 2.727725 6.787559 6.812543 7.684239 8.580732 7.767026 8.531124 1.106197 3.323786 9.736220 2.158342 6.353836 7.923213 4.519448 8.071401 9.346112 0.000000 5.316291 2.652295 5.428876 6.556041 2.347902 3.768773 3.911711 2.077803 3.373089 5.637599 5.380847 6.638498 7.152963 6.224789 7.324471 1.101617 2.558429 8.242789 2.177946 4.862657 7.096487 4.421294 6.404457 8.219161 1.808648 0.000000 6.670655 8.157294 7.494562 7.136971 7.368406 10.640007 7.509322 8.890323 9.574547 4.830739 4.619473 4.108088 2.180467 3.428884 2.715235 9.512528 7.767361 1.103539 9.464675 5.580597 4.830319 8.165251 3.752928 2.508455 10.592137 9.170629 0.000000 6.650259 6.837019 7.476642 7.376448 6.571534 9.818404 7.095160 8.040803 8.857319 4.795818 4.340177 4.343581 2.169760 3.072824 3.079179 8.434954 7.066921 1.107221 8.220298 5.184156 5.198736 7.805575 3.179802 3.194322 9.536638 8.060005 1.780638 0.000000 6.676790 7.841971 7.183720 7.507820 6.823081 10.626969 7.492116 8.658943 9.561929 4.828253 4.108645 4.614540 2.179605 2.715974 3.426454 9.091052 7.490678 1.103553 9.133680 4.830849 5.575581 8.308971 2.511565 3.749912 10.157875 8.560708 1.788044 1.780033 0.000000 7.265608 2.077874 7.719814 8.265736 4.547399 3.944219 5.621695 3.451760 4.211729 7.361586 7.205144 8.043157 8.417532 7.766918 8.538945 2.169658 4.461813 9.273588 1.104869 6.929299 8.412702 5.854109 7.935167 9.243168 2.469248 2.537095 10.163229 8.806922 9.706779 0.000000 6.589144 2.075810 7.331221 7.286430 4.525788 2.628901 4.795071 2.766072 3.005205 6.842398 7.033798 7.326083 8.137931 7.694664 7.958590 2.203440 3.971316 9.104217 1.102219 6.946483 7.479882 4.757868 8.103844 8.550366 2.571189 3.108151 9.861435 8.681006 9.713491 1.814918 0.000000 C10H12FN3O4S 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 0 277.18810319999983 AuxInfo=1/0/N:18,14,15,11,12,19,16,13,10,17,2,7,9,8,5,6,3,4,1/E:(2,3)(4,5)(17,18)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.2,15.1,16.1,17.1,18.1/rA:31SFO1O1O1O1NNN2C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s6s8;s1;s10;s10;;s11s13;s12s13;s8;s5s7s8;s13;s2s16;s11;s12;s7;s14;s15;s16;s16;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4625510 0.2020670 0.1624526 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= 10153 NPrTT= 51794 LenC2= 8690 LenP2D= 27309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 8.63D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 211 212 212 212 212 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1349.11342623485 -1347.90882150799 1.204604726870 -1349.03699051438 -1.128169006391 -1348.97521851626 0.061771998116 -1349.80820866618 -0.832990149916 -1349.83340161916 -0.025192952980 -1349.86025610720 -0.026854488040 -1349.87993920285 -0.019683095653 -1349.88173351660 -0.001794313749 -1349.88183529204 -0.000101775438 -1349.88185329069 -0.000017998654 -1349.88185730780 -0.000004017110 -1349.88190789514 -0.000050587341 -1349.88190706123 0.000000833916 -1349.88190802112 -0.000000959898 -1349.88190815871 -0.000000137586 -1349.88190826367 -0.000000104958 -1349.88190827119 -0.000000007523 -1349.88190827172 -0.000000000531 -1349.88190827176 -0.000000000040 -1349.88190827178 -0.000000000018 -1349.88190827180 -0.000000000021 -1349.88190827 22 1.344614876492e+03 -6.361558205922e+03 2.073530757019e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 402653184 MDV= 96115812 LenX= 96115812 LenY= 96066087 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= 24753 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921936. 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= 24753 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= 1.15D-14 1.04D-09 XBig12= 4.02D+02 8.56D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.15D-14 1.04D-09 XBig12= 3.74D+02 7.27D+00. 93 vectors produced by pass 2 Test12= 1.15D-14 1.04D-09 XBig12= 1.62D+00 1.79D-01. 93 vectors produced by pass 3 Test12= 1.15D-14 1.04D-09 XBig12= 1.18D-03 3.21D-03. 79 vectors produced by pass 4 Test12= 1.15D-14 1.04D-09 XBig12= 2.56D-07 4.16D-05. 15 vectors produced by pass 5 Test12= 1.15D-14 1.04D-09 XBig12= 1.75D-11 5.38D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.04D-09 XBig12= 2.46D-15 6.10D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 469 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.606 26.188 163.939 -0.322 15.097 147.699 357.221 62.585 313.773 26.370 64.689 394.463 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1961.100S Fri Mar 2 06:15:18 2018 -88.33043 -24.25825 -18.82158 -18.78923 -18.78619 -18.77945 -14.15144 -14.10712 -14.06275 -10.07342 -9.99484 -9.97488 -9.97267 -9.95002 -9.94683 -9.94422 -9.93657 -9.93505 -9.91359 -7.92051 -5.94013 -5.93937 -5.93744 -1.08649 -1.07731 -1.01148 -0.99601 -0.91148 -0.90620 -0.85700 -0.81932 -0.74706 -0.74092 -0.71152 -0.68500 -0.66408 -0.63493 -0.60631 -0.58495 -0.56155 -0.54824 -0.52413 -0.50507 -0.48604 -0.47236 -0.46328 -0.45272 -0.44692 -0.43898 -0.42618 -0.41775 -0.41482 -0.41072 -0.40696 -0.39947 -0.39701 -0.39451 -0.37840 -0.36767 -0.36396 -0.35082 -0.34568 -0.33160 -0.31105 -0.30111 -0.28840 -0.27513 -0.27206 -0.26849 -0.26398 -0.26317 -0.25725 -0.25421 -0.24994 -0.22434 -0.14131 -0.11556 -0.09112 -0.06912 -0.04392 -0.03651 -0.01134 0.01085 0.01561 0.05808 0.06698 0.07443 0.07973 0.08599 0.09258 0.09378 0.10262 0.11726 0.12444 0.13143 0.13811 0.14356 0.14699 0.15970 0.16292 0.16947 0.18244 0.19266 0.19539 0.20834 0.21757 0.22723 0.23370 0.24246 0.24753 0.26122 0.27020 0.28101 0.28939 0.29120 0.31087 0.31200 0.31470 0.32135 0.32933 0.33267 0.34112 0.35038 0.36348 0.36510 0.36936 0.37990 0.38548 0.39309 0.39864 0.41527 0.42310 0.42703 0.43119 0.44579 0.45889 0.46979 0.47824 0.49366 0.50475 0.51002 0.55514 0.56052 0.56706 0.58204 0.59511 0.59790 0.61457 0.62951 0.63230 0.63939 0.65156 0.67665 0.69692 0.70886 0.71886 0.72998 0.74171 0.75914 0.77113 0.77660 0.78431 0.81506 0.82174 0.85966 0.87272 0.88558 0.89485 0.90512 0.90977 0.93563 0.94566 0.95840 0.96719 0.98637 0.98923 0.99748 1.01816 1.02641 1.04360 1.06573 1.07084 1.07480 1.09534 1.12939 1.14165 1.16492 1.20938 1.22438 1.25066 1.31070 1.31950 1.40350 1.42421 1.43646 1.56736 1.64564 1.66996 1.84085 5.03766 5.07162 5.11390 7.36876 22.26216 22.31176 22.42657 22.50102 22.54253 22.55990 22.58600 22.62805 22.67380 22.75018 31.26881 31.41845 31.45496 41.41168 41.43143 41.46638 41.51811 52.92941 191.60881 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 S F O O O O N N N C C C C C C C C C C H H H H H H H H H H H H 1.012300 -0.229391 -0.474641 -0.523994 -0.253917 -0.237137 -0.661950 -0.155579 0.055715 -0.055037 -0.185842 -0.251112 0.453521 -0.372034 -0.360776 -0.399409 0.453939 -0.797089 -0.176725 0.298483 0.290771 0.387038 0.247903 0.247570 0.248388 0.282905 0.231419 0.246953 0.232609 0.212010 0.233111 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 S F O O O O N N N C C C C C C C C C C 1.012300 -0.229391 -0.474641 -0.523994 -0.253917 -0.237137 -0.274912 -0.155579 0.055715 -0.055037 0.112641 0.039659 0.453521 -0.124131 -0.113206 0.131884 0.453939 -0.086107 0.268396 0.00000 4.96874347e-01 2.11141545e+00 -1.25888548e-01 2.12605555e+02 2.61876495e+01 1.63939243e+02 -3.22437720e-01 1.50971383e+01 1.47698518e+02 -4.8019 -0.0021 -0.0007 0.0016 3.6196 7.8491 20.8941 25.9873 38.1001 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 20.8589 25.9362 38.0461 45.2597 57.3367 63.1110 79.3793 98.1026 118.8858 132.6848 142.4464 175.1883 202.7183 221.5205 228.5607 255.4465 281.2213 310.2109 318.3835 325.7567 371.5082 382.0193 404.6464 407.0581 429.5208 470.9971 504.5157 515.1032 580.8431 618.0676 619.6402 655.1125 702.6580 705.5988 737.4250 775.0788 791.9211 819.7269 824.3525 833.2028 841.2796 931.4193 957.5257 965.8075 973.4366 980.4457 988.9389 992.5348 1026.3245 1048.5506 1049.3266 1074.4177 1119.3056 1123.9249 1188.8296 1203.7723 1212.0351 1219.6842 1297.2766 1300.9086 1340.5558 1357.8316 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