Gaussian 09 GINC-KIMIK2019 CBGUSER 000253209 EM64L-G09RevD.01 15-Feb-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 240.19759999999985 0 1 AuxInfo=1/0/N:12,17,16,15,14,11,13,10,9,8,7,5,4,6,2,3,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,15.1,16.1/rA:27SO1O1NN2NNC3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s3;;s1s4;s5s6s8;s1;s4s5;s4;s7s10;s10;s13;s14;s15s16;s11;s12;s12;s12;s14;s15;s16;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17928.inp" -scrdir="/scratch/" chk=000253209.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000253209 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 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 5 5 6 7 7 7 8 10 10 11 12 12 12 13 14 14 15 15 16 16 17 8 10 6 6 8 11 12 9 11 9 13 26 27 9 13 14 18 19 20 21 15 16 22 17 23 17 24 25 1.7323 1.7475 1.2219 1.2115 1.3898 1.412 1.4648 1.3922 1.353 1.469 1.4138 1.0126 1.0142 1.4061 1.41 1.3997 1.0808 1.1068 1.1032 1.112 1.4156 1.3937 1.1001 1.3916 1.0865 1.4029 1.088 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 11 9 2 2 3 13 13 26 1 1 4 5 5 6 1 1 13 4 4 5 4 4 4 19 19 20 7 7 10 10 10 16 13 13 17 14 14 17 15 15 16 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 11 12 12 11 3 9 9 26 27 27 4 9 9 6 8 8 13 14 14 5 18 18 19 20 21 20 21 21 10 15 15 16 22 22 17 23 23 17 24 24 16 25 25 103.2699 107.3935 126.2932 126.2979 105.681 125.4135 116.0683 118.5132 115.662 116.6755 111.5324 125.9193 128.3999 105.5091 122.1346 110.833 127.023 120.1239 119.1122 120.7194 110.5807 124.0318 125.3875 110.9826 111.1052 110.8852 108.2332 107.4567 108.0365 121.4899 119.4633 118.931 119.9188 119.8435 120.2369 119.7353 120.1872 120.0744 119.7586 120.0995 120.1419 120.9353 119.5523 119.5122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 8 8 11 11 12 12 8 8 12 12 8 8 8 11 11 11 11 11 9 9 2 2 3 3 26 26 27 27 1 1 4 4 1 1 14 14 1 1 13 13 7 7 10 10 10 10 22 22 13 13 23 23 14 14 24 24 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 10 10 8 8 8 8 11 11 11 11 12 12 12 12 12 12 9 9 11 11 9 9 9 9 13 13 13 13 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 4 9 13 14 1 9 1 9 5 18 5 18 19 20 21 19 20 21 6 8 4 18 5 8 5 8 10 15 10 15 5 6 5 6 7 15 7 15 16 22 16 22 17 23 17 23 17 24 17 24 16 25 16 25 15 25 15 25 84.0827 -101.3835 -107.8526 74.5544 175.818 0.2615 -5.5403 178.9031 -0.5046 179.5346 -179.1461 0.893 60.1122 -179.4084 -59.2429 -121.4962 -1.0168 119.1487 178.5994 -0.3563 0.5224 -179.5174 -131.5699 47.2076 49.2019 -132.0207 -161.0747 22.881 -26.8818 157.0739 -175.3549 5.7527 0.053 -178.8393 6.6432 -177.292 -175.8031 0.2618 177.5417 -2.7971 -0.0365 179.6247 175.6845 -3.6756 -0.4615 -179.8216 0.0086 179.9762 -179.6513 0.3164 0.4432 -179.7099 179.804 -0.349 -0.2148 179.9382 179.8176 -0.0295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 162 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 27 27 27 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= 8001 NPrTT= 40856 LenC2= 7271 LenP2D= 23836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.70D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00335 0.00693 0.01333 0.01437 0.01507 0.01712 0.01802 0.01843 0.01909 0.01986 0.02025 0.02099 0.02100 0.02134 0.02154 0.02203 0.02928 0.03855 0.04656 0.05448 0.07400 0.07632 0.09595 0.15729 0.15977 0.15991 0.16000 0.16000 0.16017 0.16043 0.16057 0.16135 0.16195 0.20795 0.22013 0.22532 0.23131 0.23830 0.24555 0.24990 0.25045 0.25247 0.25647 0.26177 0.26912 0.30822 0.31752 0.32488 0.32976 0.33362 0.33630 0.33806 0.34638 0.34979 0.35142 0.35311 0.35928 0.36484 0.40093 0.40822 0.41822 0.43092 0.43622 0.44761 0.45087 0.45397 0.45484 0.46015 0.47042 0.48074 0.49278 0.54161 0.73555 0.96494 RFO step: Lambda=-2.39183491D-08. 1 2 3 0.00206060 0.00000396 0.00000000 0.00000377 0.00000039 0.00000039 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 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 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 3.42410 3.53318 2.45326 2.42995 2.65323 2.63407 2.78032 2.62482 2.54193 2.75196 2.64178 1.92117 1.92533 2.66522 2.70019 2.66518 2.05502 2.08507 2.08154 2.08176 2.69690 2.66845 2.06821 2.65976 2.07306 2.67604 2.06758 2.07109 1.76436 1.87389 2.20684 2.20237 1.82211 2.17034 2.05044 2.06241 2.08969 2.07758 2.06884 2.15444 2.30978 1.81433 2.10327 1.95675 2.22314 2.07442 2.08602 2.12198 1.95761 2.14251 2.18298 1.92939 1.89300 1.92815 1.90384 1.90103 1.90819 2.12580 2.10593 2.05138 2.09412 2.07448 2.11459 2.10800 2.07794 2.09724 2.08100 2.09488 2.10728 2.10965 2.08009 2.09341 1.50731 -1.75506 -1.95152 1.23130 3.05858 0.00888 -0.07016 -3.11986 -0.01219 3.11559 3.11660 -0.03881 1.21265 -2.98398 -0.89285 -1.91374 0.17281 2.26394 3.13220 -0.00379 0.00974 -3.11765 -2.67726 0.45780 0.46411 -2.68402 -2.99983 0.15500 -0.18762 2.96721 -3.04111 0.10656 -0.00330 -3.13881 0.03558 -3.11885 3.13506 -0.01937 3.12349 -0.01692 0.02429 -3.11613 3.13227 -0.01121 0.00337 -3.14011 -0.01263 3.13698 3.12776 -0.00581 0.00770 3.14075 -3.13198 0.00107 -0.00313 -3.13612 3.13039 -0.00260 0.00003 -0.00003 0.00001 -0.00004 0.00003 0.00000 0.00000 -0.00003 0.00002 0.00005 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00007 -0.00006 -0.00001 0.00002 0.00006 -0.00002 -0.00006 0.00000 0.00021 -0.00006 -0.00003 -0.00002 -0.00007 0.00005 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00006 -0.00003 0.00008 -0.00005 -0.00002 0.00010 -0.00003 -0.00006 0.00022 0.00020 0.00021 0.00018 -0.00019 -0.00001 -0.00006 0.00006 0.00000 -0.00005 0.00008 -0.00003 0.00000 -0.00008 0.00008 0.00016 0.00005 -0.00013 0.00000 0.00002 -0.00009 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00081 -0.00100 -0.00069 -0.00067 -0.00024 -0.00008 -0.00053 -0.00037 0.00003 0.00000 0.00033 0.00029 0.00387 0.00399 0.00383 0.00352 0.00364 0.00348 -0.00027 -0.00008 0.00002 0.00006 0.00101 0.00079 0.00086 0.00064 -0.00134 -0.00149 0.00080 0.00065 0.00025 0.00045 0.00010 0.00030 -0.00015 -0.00001 -0.00018 -0.00003 0.00004 -0.00005 0.00007 -0.00002 0.00013 0.00010 -0.00001 -0.00005 -0.00005 -0.00001 0.00004 0.00008 0.00003 0.00004 0.00006 0.00007 0.00001 0.00000 -0.00004 -0.00005 0.00008 -0.00013 0.00002 -0.00004 0.00004 -0.00003 0.00001 -0.00003 0.00004 0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00004 0.00001 0.00005 0.00000 -0.00001 0.00000 0.00005 0.00001 -0.00005 -0.00003 0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00001 -0.00004 -0.00003 0.00000 0.00003 -0.00005 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00015 0.00002 -0.00016 -0.00013 0.00000 0.00010 -0.00002 0.00008 -0.00005 0.00008 -0.00003 0.00009 0.00138 0.00137 0.00139 0.00137 0.00136 0.00137 0.00011 0.00009 -0.00002 -0.00015 0.00055 0.00057 0.00047 0.00049 -0.00036 -0.00016 -0.00028 -0.00007 -0.00001 -0.00002 -0.00012 -0.00014 0.00023 0.00003 0.00020 0.00000 -0.00008 -0.00002 -0.00005 0.00001 -0.00020 -0.00021 -0.00001 -0.00001 0.00010 0.00001 0.00003 -0.00005 0.00006 -0.00003 0.00006 -0.00003 -0.00010 -0.00001 -0.00001 0.00007 -0.00001 -0.00006 -0.00005 -0.00005 0.00006 0.00003 -0.00002 -0.00008 0.00004 0.00021 -0.00009 -0.00004 -0.00004 -0.00009 0.00003 -0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00007 -0.00003 -0.00001 0.00008 -0.00004 -0.00004 0.00018 0.00021 0.00025 0.00018 -0.00020 -0.00001 -0.00001 0.00006 -0.00006 -0.00008 0.00012 -0.00004 -0.00001 -0.00005 0.00007 0.00019 0.00006 -0.00017 -0.00003 0.00002 -0.00006 -0.00006 0.00004 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00066 -0.00098 -0.00085 -0.00079 -0.00024 0.00002 -0.00055 -0.00029 -0.00001 0.00008 0.00030 0.00039 0.00525 0.00536 0.00522 0.00488 0.00499 0.00485 -0.00016 0.00001 0.00000 -0.00009 0.00156 0.00135 0.00133 0.00113 -0.00170 -0.00165 0.00052 0.00058 0.00024 0.00043 -0.00002 0.00017 0.00008 0.00003 0.00003 -0.00003 -0.00004 -0.00007 0.00002 -0.00001 -0.00008 -0.00011 -0.00002 -0.00005 0.00004 0.00000 0.00007 0.00003 0.00008 0.00001 0.00012 0.00004 -0.00009 -0.00002 -0.00005 0.00003 3.42409 3.53312 2.45321 2.42990 2.65329 2.63410 2.78031 2.62474 2.54197 2.75217 2.64169 1.92113 1.92529 2.66513 2.70022 2.66517 2.05501 2.08510 2.08154 2.08174 2.69689 2.66844 2.06823 2.65975 2.07306 2.67604 2.06758 2.07108 1.76437 1.87386 2.20691 2.20234 1.82210 2.17042 2.05040 2.06237 2.08987 2.07778 2.06910 2.15463 2.30957 1.81433 2.10326 1.95682 2.22309 2.07435 2.08614 2.12194 1.95760 2.14245 2.18304 1.92958 1.89306 1.92798 1.90381 1.90105 1.90812 2.12574 2.10596 2.05141 2.09415 2.07446 2.11457 2.10799 2.07793 2.09726 2.08100 2.09488 2.10728 2.10965 2.08010 2.09340 1.50665 -1.75604 -1.95237 1.23051 3.05834 0.00891 -0.07071 -3.12015 -0.01220 3.11566 3.11689 -0.03843 1.21790 -2.97862 -0.88763 -1.90886 0.17780 2.26879 3.13204 -0.00377 0.00974 -3.11774 -2.67570 0.45915 0.46544 -2.68289 -3.00153 0.15336 -0.18710 2.96779 -3.04087 0.10699 -0.00332 -3.13865 0.03567 -3.11883 3.13509 -0.01940 3.12345 -0.01699 0.02431 -3.11614 3.13219 -0.01132 0.00335 -3.14017 -0.01259 3.13699 3.12783 -0.00578 0.00778 3.14076 -3.13187 0.00111 -0.00322 -3.13613 3.13033 -0.00258 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000010 0.009569 0.002061 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.801454e-08 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 1 1 2 3 4 4 4 5 5 6 7 7 7 8 10 10 11 12 12 12 13 14 14 15 15 16 16 17 8 10 6 6 8 11 12 9 11 9 13 26 27 9 13 14 18 19 20 21 15 16 22 17 23 17 24 25 1.812 1.8697 1.2982 1.2859 1.404 1.3939 1.4713 1.389 1.3451 1.4563 1.398 1.0166 1.0188 1.4104 1.4289 1.4104 1.0875 1.1034 1.1015 1.1016 1.4271 1.4121 1.0945 1.4075 1.097 1.4161 1.0941 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 11 9 2 2 3 13 13 26 1 1 4 5 5 6 1 1 13 4 4 5 4 4 4 19 19 20 7 7 10 10 10 16 13 13 17 14 14 17 15 15 16 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 11 12 12 11 3 9 9 26 27 27 4 9 9 6 8 8 13 14 14 5 18 18 19 20 21 20 21 21 10 15 15 16 22 22 17 23 23 17 24 24 16 25 25 101.0905 107.3663 126.4428 126.1864 104.3993 124.3512 117.4815 118.1673 119.7303 119.0364 118.5359 123.4405 132.3404 103.9537 120.5086 112.1137 127.3768 118.8557 119.5204 121.5804 112.1628 122.7567 125.0753 110.5459 108.461 110.4747 109.0821 108.9211 109.3312 121.7996 120.6606 117.5357 119.9843 118.8588 121.1568 120.7795 119.0575 120.163 119.2327 120.0276 120.7381 120.8743 119.1803 119.9436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 8 8 11 11 12 12 8 8 12 12 8 8 8 11 11 11 11 11 9 9 2 2 3 3 26 26 27 27 1 1 4 4 1 1 14 14 1 1 13 13 7 7 10 10 10 10 22 22 13 13 23 23 14 14 24 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 10 10 8 8 8 8 11 11 11 11 12 12 12 12 12 12 9 9 11 11 9 9 9 9 13 13 13 13 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 4 9 13 14 1 9 1 9 5 18 5 18 19 20 21 19 20 21 6 8 4 18 5 8 5 8 10 15 10 15 5 6 5 6 7 15 7 15 16 22 16 22 17 23 17 23 17 24 17 24 16 25 16 25 15 25 15 86.3626 -100.5576 -111.8138 70.5483 175.2438 0.509 -4.02 -178.7547 -0.6982 178.5099 178.568 -2.2239 69.4799 -170.9693 -51.1564 -109.6495 9.9013 129.7142 179.4617 -0.217 0.5581 -178.6282 -153.3955 26.2299 26.5916 -153.7829 -171.8776 8.881 -10.75 170.0086 -174.2426 6.1057 -0.189 -179.8407 2.0388 -178.6971 179.626 -1.1099 178.963 -0.9696 1.3915 -178.5411 179.4658 -0.6424 0.1929 -179.9153 -0.7236 179.736 179.2074 -0.333 0.4412 179.9519 -179.4494 0.0613 -0.1792 -179.6862 179.3579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.19759999999985 AuxInfo=1/0/N:12,17,16,15,14,11,13,10,9,8,7,5,4,6,2,3,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,15.1,16.1/rA:27SO1O1NN2NNC3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s3;;s1s4;s5s6s8;s1;s4s5;s4;s7s10;s10;s13;s14;s15s16;s11;s12;s12;s12;s14;s15;s16;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.309546 0.000000 4.336071 2.162514 0.000000 2.785228 4.219924 4.467230 0.000000 3.990214 3.443117 2.942034 2.273182 0.000000 3.374115 1.221871 1.211547 3.660285 2.504413 0.000000 3.045027 5.984193 7.253723 4.061453 6.085834 6.190187 0.000000 1.732326 2.988024 3.516968 1.389841 2.303872 2.573451 3.973855 0.000000 2.829140 2.286604 2.307614 2.225725 1.392231 1.469025 5.330518 1.406092 0.000000 1.747518 3.700299 5.336861 3.529937 4.789480 4.187593 2.463701 2.728466 3.726680 0.000000 3.943733 4.392955 4.171365 1.411998 1.352966 3.596132 5.434460 2.258026 2.187933 4.670846 0.000000 3.283041 5.474291 5.882269 1.464802 3.684687 5.044257 3.354413 2.547038 3.655165 3.775212 2.566745 0.000000 2.741408 5.097947 6.679011 4.106654 5.773584 5.532318 1.413840 3.705351 4.884982 1.410038 5.367339 3.833274 0.000000 2.718987 3.160200 5.151429 4.295219 4.983421 3.979986 3.740976 3.350663 3.894118 1.399665 5.154115 4.820722 2.442052 0.000000 4.048843 5.872576 7.667323 5.235793 6.761220 6.477739 2.443755 4.887761 5.930130 2.433831 6.379640 4.933338 1.415647 2.810096 0.000000 4.018505 4.293104 6.369951 5.368092 6.086159 5.204325 4.227043 4.608712 5.130783 2.418138 6.185494 5.717118 2.815104 1.393702 2.431457 0.000000 4.534828 5.532659 7.523116 5.761242 6.882557 6.328866 3.713418 5.241725 6.018869 2.788139 6.723977 5.755587 2.427958 2.418972 1.391633 1.402889 0.000000 4.927496 5.417348 5.066690 2.206837 2.166191 4.596018 6.058932 3.294475 3.237607 5.572571 1.080828 2.898102 6.112554 6.082214 7.057338 7.015261 7.449507 0.000000 3.210923 5.851890 6.159746 2.128816 4.304003 5.401028 3.205774 2.893439 4.104501 3.994783 3.296335 1.106837 3.978512 5.213050 5.213907 6.188937 6.179847 3.669148 0.000000 4.369461 6.309589 6.533172 2.127537 4.008633 5.779209 4.223966 3.439106 4.326352 4.803154 2.700181 1.103187 4.769288 5.773251 5.739351 6.580260 6.556481 2.591882 1.790588 0.000000 3.273525 5.572824 6.361633 2.131591 4.291493 5.378005 2.584750 2.889170 4.092191 3.236295 3.286451 1.112039 3.003825 4.286213 3.954160 4.983176 4.834644 3.657670 1.788907 1.792578 0.000000 2.855917 2.164993 4.264900 4.381849 4.573718 3.145688 4.628471 3.246937 3.406579 2.168359 5.028299 5.202658 3.436322 1.100105 3.910193 2.167215 3.419406 6.018290 5.606426 6.142582 4.869073 0.000000 4.915400 6.943127 8.690674 5.929103 7.618742 7.504729 2.674244 5.749897 6.867671 3.422563 7.101344 5.389386 2.175145 3.896532 1.086478 3.414067 2.152314 7.682531 5.612022 6.088484 4.341204 4.996627 0.000000 4.874315 4.449537 6.582189 6.140780 6.539344 5.478996 5.314772 5.331154 5.618198 3.405504 6.796592 6.625873 3.903058 2.155672 3.414127 1.087963 2.164392 7.620534 7.159303 7.450166 5.932577 2.493327 4.307716 0.000000 5.626256 6.436192 8.472794 6.748500 7.819188 7.284465 4.591145 6.288322 7.012845 3.879682 7.654585 6.690945 3.416928 3.405026 2.150950 2.160623 1.091558 8.323989 7.152334 7.418970 5.716595 4.316895 2.474494 2.486929 0.000000 4.010097 6.939982 8.256593 4.996539 7.068905 7.190389 1.012617 4.982792 6.341455 3.325278 6.357953 4.133311 2.065029 4.497794 2.602896 4.759131 3.982599 6.911622 3.920114 4.877956 3.312745 5.457766 2.420065 5.830295 4.692533 0.000000 2.635575 5.851346 6.907546 3.866171 5.897551 5.939559 1.014243 3.707169 5.092758 2.666994 5.277928 3.212082 2.077296 4.050902 3.313593 4.789144 4.487767 5.946140 2.768174 4.151838 2.757936 4.777095 3.630739 5.864047 5.432125 1.675704 0.000000 0.6824909 0.3360244 0.2635393 -14.02156 -14.02011 -9.98538 -9.98222 -9.98186 -9.96501 -9.96035 -9.93411 -9.91294 -9.91158 -9.90700 -9.90062 -7.71744 -5.74095 -5.73462 -5.72573 -1.17410 -1.00317 -0.97203 -0.86491 -0.85088 -0.79585 -0.76889 -0.73099 -0.69997 -0.67780 -0.66377 -0.63452 -0.57372 -0.56111 -0.55189 -0.52801 -0.49886 -0.49632 -0.48769 -0.47792 -0.46622 -0.45358 -0.44383 -0.43991 -0.42025 -0.40948 -0.40265 -0.39033 -0.38985 -0.37945 -0.36744 -0.33966 -0.32463 -0.31325 -0.28508 -0.27697 -0.27278 -0.26259 -0.25717 -0.24948 -0.23726 -0.22453 -0.22119 -0.19385 -0.11060 -0.05464 -0.05284 -0.03144 -0.01232 0.02871 0.05380 0.05636 0.06187 0.07985 0.09101 0.09940 0.10277 0.10875 0.12115 0.12536 0.13327 0.14125 0.14345 0.15817 0.17381 0.18572 0.18792 0.19561 0.21161 0.21760 0.22945 0.23348 0.25714 0.25934 0.26427 0.27878 0.28350 0.29238 0.30171 0.30780 0.31381 0.31970 0.32558 0.32844 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AuxInfo=1/0/N:12,17,16,15,14,11,13,10,9,8,7,5,4,6,2,3,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,15.1,16.1/rA:27SO1O1NN2NNC3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s3;;s1s4;s5s6s8;s1;s4s5;s4;s7s10;s10;s13;s14;s15s16;s11;s12;s12;s12;s14;s15;s16;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.261194 0.000000 4.715287 2.285324 0.000000 2.838728 4.256208 4.522730 0.000000 4.101811 3.583784 2.820480 2.273086 0.000000 3.522036 1.298207 1.285875 3.644466 2.470591 0.000000 3.100994 6.043826 7.611936 4.283771 6.293189 6.370186 0.000000 1.811958 2.956982 3.652927 1.404027 2.322365 2.569734 4.162975 0.000000 2.952089 2.356037 2.354168 2.217081 1.388995 1.456275 5.518612 1.410373 0.000000 1.869680 3.790953 5.635543 3.625080 4.907940 4.349812 2.470062 2.842927 3.859801 0.000000 4.001196 4.484751 4.098213 1.393888 1.345131 3.550526 5.634846 2.254439 2.160541 4.748293 0.000000 3.294273 5.504301 5.969568 1.471284 3.686800 5.043869 3.606891 2.567125 3.656232 3.866228 2.555240 0.000000 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0.000000 4.371897 6.318747 6.534800 2.098655 3.960090 5.726185 4.436351 3.426740 4.280903 4.811939 2.650885 1.101503 4.825248 5.739602 5.771080 6.545011 6.546811 2.515717 1.795939 0.000000 3.142128 5.589031 6.428445 2.124176 4.322415 5.362636 2.689690 2.849240 4.079965 3.214209 3.315818 1.101617 3.044456 4.301824 4.057889 5.062047 4.946986 3.694634 1.794233 1.797284 0.000000 2.936997 2.350262 4.459594 4.401725 4.637835 3.282001 4.630572 3.268879 3.480539 2.162619 5.046003 5.231308 3.457273 1.094451 3.922201 2.188832 3.441968 6.029364 5.758234 6.081759 4.846131 0.000000 5.030401 7.114395 8.943039 6.064655 7.743201 7.670094 2.683948 5.891262 7.006163 3.438316 7.204066 5.560842 2.181961 3.925058 1.097017 3.448713 2.176255 7.756237 5.989948 6.151809 4.477042 5.019165 0.000000 5.019540 4.716137 6.669271 6.188274 6.579905 5.596867 5.356562 5.393783 5.687383 3.435575 6.809592 6.711516 3.958614 2.176544 3.448561 1.094116 2.187748 7.611008 7.404319 7.394916 6.019288 2.525876 4.353771 0.000000 5.773916 6.689544 8.629284 6.838159 7.897017 7.435021 4.617205 6.396635 7.119999 3.904519 7.705397 6.820708 3.450490 3.434801 2.164796 2.180791 1.095972 8.341838 7.472010 7.402150 5.851168 4.354196 2.493057 2.522387 0.000000 4.105055 7.039048 8.623593 5.146456 7.221377 7.381029 1.016639 5.146520 6.506707 3.380281 6.479692 4.287355 2.097021 4.569463 2.657313 4.845064 4.055902 7.001789 4.305848 4.979569 3.328509 5.511779 2.454756 5.923941 4.757783 0.000000 2.622899 5.810381 7.242088 3.938367 5.981927 6.049401 1.018839 3.786923 5.181837 2.672259 5.330835 3.272793 2.091641 4.072540 3.364552 4.843097 4.548929 5.979439 3.072451 4.206573 2.602879 4.767363 3.689126 5.921988 5.497325 1.749629 0.000000 0.6685802 0.3149924 0.2526029 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= 193 193 193 193 193 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8001 NPrTT= 40856 LenC2= 7232 LenP2D= 23576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.00D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 193 193 193 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1153.04868277080 -1152.77236162757 0.276321143236 -1151.54344590805 1.228915719516 -1153.21638116954 -1.672935261489 -1153.32615472222 -0.109773552685 -1153.23896328698 0.087191435243 -1153.38974543346 -0.150782146477 -1153.41750333552 -0.027757902057 -1153.41836169569 -0.000858360177 -1153.41876372874 -0.000402033045 -1153.41878187657 -0.000018147831 -1153.41878329820 -0.000001421627 -1153.41892751781 -0.000144219610 -1153.41892763396 -0.000000116159 -1153.41892775583 -0.000000121866 -1153.41892768185 0.000000073981 -1153.41892819418 -0.000000512335 -1153.41892822547 -0.000000031283 -1153.41892822607 -0.000000000602 -1153.41892822612 -0.000000000048 -1153.41892822614 -0.000000000026 -1153.41892823 21 1.149947000712e+03 -5.357818446374e+03 1.730043990653e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.43633644e+00 -2.58490978e+00 2.29719133e-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 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.009208882 -0.010015034 -0.055350492 -0.071116839 0.067082320 0.005996209 0.095757689 0.014092923 -0.031506337 0.014663325 -0.010779458 0.014101065 0.003964449 0.001060027 -0.000321980 -0.020800873 -0.073919830 0.023429599 -0.004495976 0.006036224 -0.003931913 0.021758626 0.006457272 0.015965527 0.001050705 -0.023994134 0.011237382 -0.021121954 0.011959060 0.019562647 -0.010260943 0.016001416 -0.014881563 -0.011794335 -0.003838414 -0.000413619 -0.006827090 -0.015258670 -0.000346047 0.008607228 0.011246667 -0.000235293 0.000316487 -0.003032459 -0.001414739 -0.001312654 0.009373041 0.006539902 -0.008203928 0.005902454 0.006529884 0.000024734 -0.003447865 0.002623498 0.001300622 0.001486619 0.001544845 0.004016571 0.003163958 0.000005800 0.005218191 -0.000710565 -0.003033038 -0.003966872 -0.003950653 -0.000523608 -0.005002449 -0.004594515 0.000245315 0.000534210 0.003979935 0.001940320 -0.002728300 0.000788094 0.001447006 -0.008917839 -0.004088889 0.004244645 0.010128334 -0.000999523 -0.003455015 0.095757689 0.020681065 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1153.44679532669 -1153.44682468926 -0.000029362570 -1153.44682448458 0.000000204674 -1153.44682475906 -0.000000274473 -1153.44682479318 -0.000000034128 -1153.44682485951 -0.000000066329 -1153.44682486089 -0.000000001375 -1153.44682486091 -0.000000000022 -1153.44682486095 -0.000000000037 -1153.44682486 9 1.148969507456e+03 -5.306567915844e+03 1.705108003249e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 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 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 -88.121064 -18.792987 -18.791134 -14.206278 -14.100404 -14.025076 -14.024888 -9.997214 -9.991430 -9.986828 -9.971436 -9.967537 -9.944578 -9.916446 -9.914872 -9.912848 -9.905070 -7.721835 -5.745651 -5.740136 -5.730279 -1.102432 -0.980203 -0.945327 -0.861322 -0.857287 -0.780198 -0.760853 -0.724021 -0.702900 -0.675238 -0.664431 -0.637377 -0.569632 -0.559413 -0.553196 -0.531923 -0.495697 -0.487676 -0.482897 -0.468628 -0.461281 -0.451362 -0.441330 -0.436752 -0.415776 -0.405792 -0.401266 -0.396568 -0.389324 -0.382663 -0.365099 -0.345094 -0.324864 -0.311565 -0.285371 -0.275585 -0.265659 -0.255219 -0.254072 -0.244526 -0.240830 -0.226725 -0.219962 -0.190241 -0.127356 -0.058045 -0.056273 -0.031842 -0.014131 -0.000090 0.025890 0.046064 0.053593 0.071950 0.082619 0.090631 0.097714 0.101175 0.105852 0.118452 0.130816 0.134927 0.138786 0.141485 0.164355 0.173039 0.178891 0.192315 0.198814 0.213013 0.220526 0.225937 0.235371 0.243942 0.252332 0.268051 0.275230 0.279153 0.285091 0.294040 0.302615 0.320521 0.322146 0.326496 0.336097 0.346365 0.353346 0.363924 0.366323 0.378040 0.380862 0.383344 0.392076 0.399417 0.415493 0.419418 0.422719 0.433868 0.436873 0.441498 0.472937 0.488096 0.490773 0.505073 0.518005 0.525863 0.540252 0.546866 0.560579 0.577132 0.595683 0.604217 0.606129 0.608379 0.636871 0.649950 0.654297 0.662365 0.668890 0.690681 0.706092 0.723959 0.735018 0.761790 0.776456 0.791247 0.810274 0.823709 0.857293 0.859879 0.886664 0.896438 0.907132 0.920102 0.938650 0.971731 0.985876 1.020737 1.037206 1.053900 1.063893 1.094347 1.110656 1.138019 1.151946 1.168339 1.223570 1.238718 1.322300 1.355229 1.381493 1.440399 1.470053 1.502579 1.569543 1.734109 5.128748 5.178163 5.218170 7.522500 22.269437 22.369739 22.432142 22.513046 22.542058 22.569536 22.631698 22.649698 22.661608 22.774113 31.329053 31.417014 31.488589 31.523394 41.459332 41.549302 191.788907 121.096038 29.116784 29.116965 22.047060 22.045375 22.046464 22.046733 15.956429 15.953565 15.955167 15.957106 15.957140 15.955534 15.956174 15.955213 15.954731 15.955942 18.393272 17.452718 17.461345 17.473785 2.491145 1.814938 2.817952 1.851161 2.029719 1.711408 1.835112 2.034122 1.681150 1.709976 1.867608 1.971715 1.450134 1.619973 1.668734 1.909568 1.983420 1.344827 1.448813 1.515296 1.916602 1.460400 1.870912 1.681969 1.844387 1.541583 1.468133 1.251345 1.311373 1.267586 1.273586 1.435797 1.463101 1.527236 1.244784 1.718096 2.050702 2.232210 2.069870 1.924468 1.686088 1.931267 2.213307 1.489643 2.616693 1.885071 1.548956 1.565239 2.115034 2.318837 2.158559 1.578353 1.883426 1.314242 2.711357 1.358514 1.560868 1.670060 1.830484 1.454570 1.309458 1.075436 1.205727 1.773460 1.937752 1.788006 1.326537 1.768144 1.770288 1.556026 1.710744 1.381134 1.594330 1.707201 1.535090 1.650877 2.108344 1.480086 1.558445 1.828526 1.757395 1.483181 1.643163 1.338171 1.873521 2.000521 1.590696 1.725997 1.813156 1.806862 1.781479 1.774764 1.954777 2.005056 2.218193 2.564005 2.444310 2.217724 2.204019 2.084000 2.141721 2.799279 2.855013 2.265332 2.269782 2.340332 2.235516 2.287025 2.283569 2.108037 2.275070 2.489586 2.259138 2.866108 2.135653 2.283195 2.106326 2.319722 2.515129 2.616846 2.726501 2.522293 2.377707 2.587564 2.552655 2.469199 2.573198 2.445460 2.790337 2.781324 2.691159 2.910023 2.860467 2.698995 2.921454 2.993447 2.951894 2.855457 2.747108 2.898102 2.967003 2.821829 2.948722 2.841010 2.863121 2.938506 2.641694 2.713038 3.659487 3.754690 3.051484 3.451673 4.116493 3.253062 4.918476 5.309408 13.879704 13.835628 13.869144 29.824699 57.409832 57.401117 57.400211 57.396758 57.404618 57.406118 57.397457 57.392811 57.396240 57.382089 80.067841 80.072273 80.071548 80.068515 105.851878 105.839466 495.383074 1.148969507456D+03 PT3640S 2018-02-15T08:33:14.000+01:00 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 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6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74105 1.22733 0.97835 1.00651 1.08158 0.86613 1.79048 1.80992 1.79463 0.21178 0.20853 0.21181 0.60264 0.85441 0.64664 0.31023 0.81531 0.55830 1.13276 0.85884 0.98908 0.93646 1.09544 1.13935 1.05045 0.29984 0.34573 0.36885 1.13279 0.85878 0.99561 0.93011 0.89425 1.32441 1.05836 0.18679 0.42462 0.36568 1.15928 0.83098 0.84023 0.67702 1.02069 0.99640 1.05049 0.14287 0.11551 0.24184 1.15986 0.83020 0.89778 0.76131 1.05978 0.91677 0.92000 0.26795 0.01096 0.20026 1.15964 0.83052 0.89460 0.63154 0.94996 0.99133 0.97714 0.04181 0.17863 0.28513 1.15905 0.83136 0.81128 0.77195 1.02512 1.01596 1.10922 0.27337 0.28882 0.40642 1.17436 0.81415 0.74066 0.54334 0.89315 0.81977 0.85173 0.07740 0.11488 0.11800 1.17426 0.81412 0.76158 0.37853 0.88836 0.82255 0.87940 0.07309 -0.00421 0.10959 1.17438 0.81401 0.73025 0.61335 0.82525 0.90755 0.84557 0.04966 0.18827 0.19400 1.17437 0.81429 0.78028 0.40769 0.79992 0.91886 0.86332 0.12592 0.14507 0.17145 1.17422 0.81441 0.73573 0.72235 0.89777 0.83315 0.97009 0.15739 0.12186 0.20079 1.17444 0.81400 0.76708 0.33917 0.91420 0.81783 0.82333 -0.17623 0.00757 0.07721 1.17442 0.81401 0.75935 0.53687 0.92420 0.87682 0.80196 0.14231 0.06161 0.09566 1.17433 0.81415 0.74626 0.52689 0.88853 0.90130 0.84140 0.15704 0.15192 0.18431 1.17437 0.81420 0.75067 0.52349 0.87803 0.90630 0.83283 0.01901 0.17263 0.19347 1.17444 0.81415 0.75841 0.52333 0.90218 0.88070 0.81432 0.10254 0.03237 0.19397 0.50972 0.22283 0.50822 0.23904 0.51007 0.25575 0.50535 0.20098 0.50795 0.19726 0.51446 0.26431 0.51448 0.24941 0.51566 0.25761 0.49510 0.19826 0.48933 0.19806 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 S O O N N N N C C C C C C C C C C H H H H H H H H H H 0.284381 -0.216794 -0.171399 -0.075306 -0.024868 0.059689 -0.692551 -0.147440 0.102730 -0.342278 -0.201173 -0.627772 0.441406 -0.187217 -0.386128 -0.264998 -0.196423 0.267443 0.252740 0.234176 0.293665 0.294789 0.221229 0.236109 0.226734 0.306647 0.312610 0.00000 -2.53459943e+00 -3.00859895e+00 3.53606724e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4423 -7.6471 0.8988 10.0394 -115.2184 -92.5886 -105.5954 -6.2788 0.3734 4.9023 -10.7510 11.8789 -1.1280 -6.2788 0.3734 4.9023 -151.2490 -35.1164 25.1110 -18.6202 -49.5376 13.0221 -1.1791 -1.9376 28.4294 -18.4458 -3826.7960 -1440.5130 -582.6531 37.8818 -31.3914 -24.1374 15.5083 48.2791 -4.6118 -838.8413 -690.0105 -318.7288 55.6182 59.8170 -2.5413 0 -1153.4468249 9.558E-9 2.155E-5 -7.9930711,8.8316755,-0.8386044,-4.6681209,0.2776056,3.6447562 C01 [X(C10H10N4O2S1)] -2.5345994 -3.0085989 0.3536067 @ -0.000044233 0.000017822 -0.000004032 -0.000003332 0.000004106 0.000018534 -0.000033623 -0.000020021 0.000017434 0.000007544 -0.000042015 -0.000010409 -0.000016327 0.000033732 -0.000012174 0.000072671 0.000034275 -0.000031128 -0.000007338 0.000024841 -0.000036170 0.000032889 0.000036389 0.000016954 -0.000013903 -0.000085199 0.000046005 0.000053634 -0.000004968 -0.000022245 -0.000007431 -0.000022668 0.000014932 -0.000003873 0.000004497 0.000012527 -0.000021652 -0.000012415 0.000001114 -0.000019225 0.000001198 0.000010930 0.000003765 0.000009824 -0.000008768 0.000006955 0.000004823 -0.000003430 0.000002704 -0.000000410 0.000005538 -0.000008845 -0.000017017 -0.000008304 -0.000007751 -0.000003962 -0.000007078 -0.000008200 -0.000004824 -0.000009940 -0.000009300 0.000003336 -0.000011712 0.000008529 -0.000002193 0.000010512 -0.000001694 0.000007943 -0.000010513 0.000007898 0.000000332 0.000004586 0.000003356 0.000004930 -0.000001967 0.000011120 0.000012508 0.000010367 -0.000004337 0.000015137 0.000008436 240.19759999999985 AuxInfo=1/0/N:12,17,16,15,14,11,13,10,9,8,7,5,4,6,2,3,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,15.1,16.1/rA:27SO1O1NN2NNC3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s3;;s1s4;s5s6s8;s1;s4s5;s4;s7s10;s10;s13;s14;s15s16;s11;s12;s12;s12;s14;s15;s16;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000253209 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H10N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.19759999999985 0 1 AuxInfo=1/0/N:12,17,16,15,14,11,13,10,9,8,7,5,4,6,2,3,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,15.1,16.1/rA:27SO1O1NN2NNC3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s3;;s1s4;s5s6s8;s1;s4s5;s4;s7s10;s10;s13;s14;s15s16;s11;s12;s12;s12;s14;s15;s16;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21784.inp" -scrdir="/scratch/" chk=000253209-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 000253209 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 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000087 0.000024 0.034085 0.011240 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.748292e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1299.0435158802 198 460 198 65 65 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 27 27 27 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 0 240.19759999999985 AuxInfo=1/0/N:12,17,16,15,14,11,13,10,9,8,7,5,4,6,2,3,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,15.1,16.1/rA:27SO1O1NN2NNC3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s3;;s1s4;s5s6s8;s1;s4s5;s4;s7s10;s10;s13;s14;s15s16;s11;s12;s12;s12;s14;s15;s16;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.261194 0.000000 4.715287 2.285324 0.000000 2.838728 4.256208 4.522729 0.000000 4.101812 3.583785 2.820480 2.273086 0.000000 3.522036 1.298208 1.285874 3.644466 2.470592 0.000000 3.100994 6.043826 7.611936 4.283771 6.293189 6.370186 0.000000 1.811959 2.956983 3.652927 1.404027 2.322365 2.569734 4.162975 0.000000 2.952089 2.356036 2.354169 2.217080 1.388996 1.456275 5.518611 1.410373 0.000000 1.869680 3.790953 5.635542 3.625080 4.907940 4.349812 2.470062 2.842927 3.859801 0.000000 4.001197 4.484751 4.098213 1.393888 1.345131 3.550526 5.634846 2.254440 2.160542 4.748294 0.000000 3.294274 5.504301 5.969568 1.471284 3.686800 5.043869 3.606891 2.567125 3.656232 3.866228 2.555240 0.000000 2.848861 5.216960 6.988155 4.243011 5.916231 5.707957 1.397968 3.851886 5.037623 1.428881 5.478348 3.978504 0.000000 2.843128 3.331904 5.360677 4.351918 5.061682 4.122910 3.760876 3.420662 3.990914 1.410351 5.192794 4.891932 2.478208 0.000000 4.168008 6.038051 7.907081 5.351695 6.870462 6.633995 2.454761 5.013926 6.056240 2.442107 6.462631 5.080546 1.427139 2.828066 0.000000 4.165023 4.526529 6.522630 5.434272 6.151768 5.341855 4.262456 4.691453 5.222505 2.444108 6.219740 5.814799 2.864514 1.412084 2.455997 0.000000 4.677988 5.753935 7.704201 5.852460 6.965890 6.477748 3.741360 5.349503 6.127734 2.808568 6.779055 5.882492 2.464458 2.439757 1.407483 1.416099 0.000000 4.974440 5.537362 4.962247 2.183078 2.161746 4.556625 6.248601 3.293742 3.218295 5.630766 1.087467 2.864274 6.198831 6.104843 7.112271 7.025873 7.475191 0.000000 3.334769 5.866806 6.306919 2.126399 4.253473 5.421723 3.671524 2.962235 4.110331 4.262780 3.210175 1.103370 4.326718 5.439959 5.564693 6.457098 6.496946 3.528713 0.000000 4.371898 6.318748 6.534800 2.098656 3.960090 5.726185 4.436351 3.426741 4.280904 4.811939 2.650885 1.101503 4.825248 5.739602 5.771080 6.545011 6.546812 2.515718 1.795938 0.000000 3.142129 5.589031 6.428446 2.124177 4.322415 5.362637 2.689690 2.849241 4.079966 3.214209 3.315819 1.101618 3.044457 4.301824 4.057889 5.062047 4.946987 3.694634 1.794233 1.797284 0.000000 2.936997 2.350262 4.459594 4.401725 4.637836 3.282002 4.630572 3.268880 3.480540 2.162619 5.046004 5.231309 3.457273 1.094450 3.922200 2.188832 3.441968 6.029364 5.758235 6.081759 4.846132 0.000000 5.030401 7.114395 8.943039 6.064656 7.743202 7.670095 2.683948 5.891263 7.006164 3.438316 7.204066 5.560843 2.181961 3.925059 1.097017 3.448713 2.176255 7.756237 5.989949 6.151809 4.477042 5.019165 0.000000 5.019540 4.716137 6.669271 6.188274 6.579906 5.596868 5.356563 5.393784 5.687383 3.435575 6.809592 6.711517 3.958614 2.176544 3.448561 1.094116 2.187748 7.611008 7.404320 7.394916 6.019289 2.525876 4.353771 0.000000 5.773916 6.689544 8.629284 6.838159 7.897018 7.435021 4.617205 6.396635 7.119999 3.904518 7.705397 6.820709 3.450489 3.434801 2.164796 2.180791 1.095972 8.341838 7.472010 7.402151 5.851169 4.354195 2.493057 2.522387 0.000000 4.105055 7.039048 8.623593 5.146456 7.221378 7.381029 1.016639 5.146520 6.506707 3.380281 6.479692 4.287356 2.097021 4.569463 2.657314 4.845064 4.055902 7.001789 4.305848 4.979569 3.328509 5.511779 2.454757 5.923942 4.757783 0.000000 2.622899 5.810380 7.242088 3.938367 5.981927 6.049400 1.018838 3.786923 5.181836 2.672258 5.330835 3.272793 2.091641 4.072540 3.364552 4.843097 4.548929 5.979439 3.072452 4.206573 2.602879 4.767363 3.689126 5.921988 5.497325 1.749629 0.000000 C10H10N4O2S 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 0 240.19759999999985 AuxInfo=1/0/N:12,17,16,15,14,11,13,10,9,8,7,5,4,6,2,3,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,15.1,16.1/rA:27SO1O1NN2NNC3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s3;;s1s4;s5s6s8;s1;s4s5;s4;s7s10;s10;s13;s14;s15s16;s11;s12;s12;s12;s14;s15;s16;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6685801 0.3149924 0.2526029 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= 8001 NPrTT= 40856 LenC2= 7232 LenP2D= 23576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.00D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 193 193 193 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1153.04930811266 -1153.12127218819 -0.071964075525 -1153.30393416995 -0.182661981766 -1151.58418040972 1.719753760229 -1153.26501820250 -1.680837792773 -1152.03570163520 1.229316567298 -1153.31733778892 -1.281636153720 -1153.36569035867 -0.048352569751 -1153.41198131727 -0.046290958604 -1153.44574136026 -0.033760042985 -1153.44659850890 -0.000857148638 -1153.44676539306 -0.000166884166 -1153.44679043951 -0.000025046448 -1153.44679319456 -0.000002755044 -1153.44684473358 -0.000051539023 -1153.44684483276 -0.000000099185 -1153.44684468701 0.000000145749 -1153.44684475518 -0.000000068163 -1153.44684519691 -0.000000441730 -1153.44684520746 -0.000000010552 -1153.44684520796 -0.000000000500 -1153.44684520802 -0.000000000064 -1153.44684520802 0.000000000004 -1153.44684521 23 1.148969404111e+03 -5.306567558980e+03 1.705107793780e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153667. IVT= 138916 IEndB= 138916 NGot= 939524096 MDV= 745310630 LenX= 745310630 LenY= 745270985 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= 19701 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022936. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.03D-14 1.19D-09 XBig12= 5.08D+02 1.15D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.03D-14 1.19D-09 XBig12= 8.79D+02 9.92D+00. 81 vectors produced by pass 2 Test12= 1.03D-14 1.19D-09 XBig12= 2.36D+00 1.75D-01. 81 vectors produced by pass 3 Test12= 1.03D-14 1.19D-09 XBig12= 4.64D-03 5.26D-03. 68 vectors produced by pass 4 Test12= 1.03D-14 1.19D-09 XBig12= 1.00D-06 7.12D-05. 16 vectors produced by pass 5 Test12= 1.03D-14 1.19D-09 XBig12= 4.67D-11 6.53D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.19D-09 XBig12= 5.75D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 411 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.131 -5.751 171.454 1.673 7.453 107.547 426.401 -27.423 357.557 -11.138 20.835 210.044 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1660.900S 2018-02-15T08:40:12.000+01:00 -88.12108 -18.79299 -18.79114 -14.20628 -14.10040 -14.02508 -14.02489 -9.99722 -9.99143 -9.98683 -9.97143 -9.96753 -9.94458 -9.91645 -9.91487 -9.91285 -9.90507 -7.72185 -5.74566 -5.74015 -5.73029 -1.10243 -0.98020 -0.94533 -0.86132 -0.85729 -0.78020 -0.76085 -0.72402 -0.70290 -0.67524 -0.66443 -0.63738 -0.56963 -0.55941 -0.55320 -0.53192 -0.49570 -0.48768 -0.48290 -0.46863 -0.46128 -0.45136 -0.44133 -0.43675 -0.41578 -0.40579 -0.40127 -0.39657 -0.38932 -0.38266 -0.36510 -0.34509 -0.32486 -0.31157 -0.28537 -0.27558 -0.26566 -0.25522 -0.25407 -0.24453 -0.24083 -0.22673 -0.21997 -0.19024 -0.12736 -0.05805 -0.05627 -0.03184 -0.01413 -0.00009 0.02589 0.04606 0.05359 0.07195 0.08262 0.09063 0.09772 0.10118 0.10585 0.11845 0.13082 0.13493 0.13878 0.14148 0.16435 0.17304 0.17889 0.19232 0.19880 0.21301 0.22053 0.22594 0.23537 0.24395 0.25234 0.26806 0.27523 0.27916 0.28510 0.29404 0.30262 0.32052 0.32215 0.32650 0.33611 0.34636 0.35335 0.36392 0.36632 0.37804 0.38086 0.38335 0.39208 0.39942 0.41550 0.41941 0.42272 0.43387 0.43687 0.44151 0.47293 0.48809 0.49077 0.50508 0.51801 0.52586 0.54025 0.54686 0.56058 0.57713 0.59568 0.60421 0.60612 0.60838 0.63686 0.64994 0.65429 0.66236 0.66889 0.69068 0.70609 0.72395 0.73502 0.76179 0.77646 0.79124 0.81027 0.82370 0.85729 0.85988 0.88666 0.89644 0.90713 0.92010 0.93865 0.97173 0.98588 1.02074 1.03721 1.05390 1.06390 1.09435 1.11066 1.13802 1.15195 1.16834 1.22357 1.23873 1.32230 1.35524 1.38150 1.44041 1.47005 1.50258 1.56955 1.73411 5.12874 5.17816 5.21817 7.52249 22.26944 22.36974 22.43214 22.51305 22.54206 22.56954 22.63169 22.64970 22.66161 22.77411 31.32905 31.41702 31.48859 31.52339 41.45933 41.54930 191.78889 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 S O O N N N N C C C C C C C C C C H H H H H H H H H H 0.284444 -0.216793 -0.171398 -0.075303 -0.024882 0.059704 -0.692549 -0.147518 0.102713 -0.342234 -0.201159 -0.627790 0.441391 -0.187260 -0.386134 -0.265007 -0.196407 0.267440 0.252747 0.234174 0.293674 0.294805 0.221235 0.236115 0.226727 0.306648 0.312618 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 S O O N N N N C C C C C C C C C C 0.284444 -0.216793 -0.171398 -0.075303 -0.024882 0.059704 -0.073283 -0.147518 0.102713 -0.342234 0.066281 0.152805 0.441391 0.107544 -0.164899 -0.028893 0.030320 0.00000 -2.56195148e+00 2.99252295e+00 -2.85130745e-01 2.08130931e+02 -5.75132809e+00 1.71453700e+02 1.67312474e+00 7.45326525e+00 1.07547056e+02 -16.4968 -0.0009 0.0014 0.0022 4.7396 6.1335 27.4988 44.5108 62.0853 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.1918 44.4744 62.0619 71.7068 76.1676 107.1559 135.4972 154.0947 214.2989 233.2088 252.2451 263.1868 276.1828 362.9087 377.2786 385.2942 410.2379 436.8196 453.6957 486.1457 504.6653 537.2863 543.7388 547.3756 635.5400 644.8485 653.8419 695.4508 724.2943 735.8444 761.0471 761.9868 798.0938 824.8033 851.8080 957.7970 959.6629 983.8121 997.0914 1029.8620 1043.9969 1045.2865 1090.3229 1123.0920 1140.0234 1173.6062 1180.7596 1228.7369 1275.2715 1281.8767 1305.7083 1317.3603 1347.9377 1368.2384 1380.5921 1415.2077 1439.2056 1450.2520 1461.9886 1468.4894 1479.2407 1493.6856 1573.1416 1605.2215 1627.5502 3003.7484 3100.3540 3119.2249 3120.4433 3141.8256 3155.2561 3172.8012 3238.3633 3529.0453 3677.1452 4.5719 7.6199 5.6407 1.1393 7.8497 4.3725 7.8569 4.7313 4.4825 5.6322 5.3664 6.2672 5.4817 6.0381 6.1269 8.4286 1.1433 3.0477 3.8648 3.6603 1.3425 6.3607 4.1910 5.7110 5.9793 4.9605 6.4587 7.5121 3.5120 9.1944 1.4906 6.3825 1.4679 5.2777 1.4280 4.6599 1.5121 1.3167 4.5761 1.9464 1.9614 1.8603 4.6746 1.3310 1.3407 1.0558 3.1064 2.4420 1.7643 7.9374 3.9629 1.8313 7.5374 13.6917 7.5153 2.0767 2.4895 6.4609 1.1163 1.5277 2.2816 1.2435 6.3014 2.5728 1.5946 1.0337 1.1024 1.0872 1.1021 1.0909 1.0927 1.1000 1.0992 1.0458 1.1023 0.0017 0.0089 0.0128 0.0035 0.0268 0.0296 0.0850 0.0662 0.1213 0.1805 0.2012 0.2558 0.2464 0.4685 0.5138 0.7372 0.1134 0.3426 0.4687 0.5097 0.2015 1.0818 0.7300 1.0082 1.4229 1.2153 1.6268 2.1406 1.0855 2.9332 0.5087 2.1834 0.5509 2.1154 0.6105 2.5187 0.8205 0.7509 2.6805 1.2163 1.2596 1.1976 3.2742 0.9892 1.0266 0.8568 2.5517 2.1723 1.6905 7.6846 3.9807 1.8725 8.0688 15.1019 8.4397 2.4505 3.0381 8.0062 1.4058 1.9411 2.9416 1.6346 9.1880 3.9060 2.4886 5.4953 6.2430 6.2325 6.3228 6.3446 6.4097 6.5243 6.7915 7.6741 8.7813 1.3352 0.0897 3.1768 0.7162 3.0383 0.4529 1.2366 1.8609 3.2766 1.7955 1.4057 2.0632 6.3286 1.5668 0.7437 1.0085 114.2069 30.9198 5.1520 48.9123 103.0429 7.3589 0.9818 0.9050 12.8458 2.4476 7.2541 1.3793 1.5879 0.5461 77.5304 61.9668 23.1666 5.4080 1.1700 13.4406 9.1422 0.7579 7.7875 5.4309 3.0582 18.2296 4.4152 1.5689 9.8970 6.7848 43.3958 132.7655 29.0902 33.5416 12.8339 17.6259 7.0420 177.1089 13.0343 7.4460 14.6417 45.3920 13.1490 31.5294 94.8356 25.4430 3.5871 1.2121 251.6814 24.8175 8.9181 10.0957 5.5505 23.5881 3.0082 25.6232 0.4686 39.3342 35.2829 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.02 -0.04 -0.01 0.06 -0.03 -0.01 0.08 0.08 0.20 -0.05 -0.07 -0.09 0.01 -0.03 -0.01 0.06 0.02 0.08 -0.02 -0.05 0.20 0.00 -0.03 -0.02 0.03 -0.01 0.02 0.00 0.02 -0.02 -0.04 -0.06 -0.08 -0.10 -0.10 -0.15 -0.02 0.01 0.09 0.01 0.08 -0.13 -0.03 0.05 0.08 0.00 0.13 -0.15 -0.02 0.12 -0.04 -0.07 -0.09 -0.12 0.02 0.09 -0.26 -0.27 -0.24 -0.34 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