Gaussian 09 GINC-KIMIK2070 CBGUSER 000234530 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 208.19549999999992 0 1 AuxInfo=1/0/N:14,12,13,5,10,11,6,7,9,8,15,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.2,14.1/rA:29SO1NN2CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s8;s9;s9;s10;s11;s12s13;s1s3s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6594.inp" -scrdir="/scratch/" chk=000234530.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 000234530 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 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 7 15 8 15 27 28 15 29 6 7 16 17 8 18 19 20 21 9 10 11 12 22 13 23 14 24 14 25 26 1.8234 1.7882 1.2128 1.4098 1.0101 1.0112 1.2861 1.0146 1.5348 1.5202 1.1116 1.1128 1.515 1.1102 1.1099 1.108 1.1081 1.4981 1.4018 1.4044 1.3974 1.0895 1.397 1.0941 1.3994 1.0888 1.3984 1.0891 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 15 15 27 15 6 6 6 7 7 16 5 5 5 8 8 18 1 1 1 5 5 20 2 2 6 8 8 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 1 3 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 27 28 28 29 7 16 17 16 17 17 8 18 19 18 19 19 5 20 21 20 21 21 6 9 9 10 11 11 12 22 22 13 23 23 14 24 24 14 25 25 13 26 26 3 4 4 103.4055 117.7513 119.0017 112.77 121.1542 110.5195 109.2501 109.1726 111.3375 111.3896 105.0058 111.5776 110.059 110.1923 109.3094 109.7614 105.7736 106.1952 109.6534 109.56 112.6365 112.6365 106.1585 122.1339 120.9562 116.9037 122.633 117.7274 119.6359 120.026 120.6311 119.3414 120.2431 119.2126 120.5432 120.1402 119.9103 119.9495 119.9044 119.9547 120.1405 120.0465 119.9469 120.0064 111.2966 118.6816 129.9066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 7 7 27 27 28 28 29 29 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 5 5 18 18 19 19 2 2 6 6 8 8 11 11 8 8 10 10 9 9 22 22 9 9 23 23 10 10 24 24 11 11 25 25 1 1 1 1 1 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 7 7 7 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 5 20 21 3 4 1 4 1 4 1 3 8 18 19 8 18 19 8 18 19 1 20 21 1 20 21 1 20 21 2 9 2 9 2 9 10 11 10 11 12 22 12 22 13 23 13 23 14 24 14 24 14 25 14 25 13 26 13 26 12 26 12 26 -179.769 58.2724 -57.8632 174.0551 -2.4262 157.3104 -26.7146 14.9646 -169.0603 179.0964 3.3715 177.3349 55.8042 -60.4675 -59.83 178.6393 62.3675 54.4866 -67.0441 176.6841 179.1955 -60.7666 59.2722 57.5852 177.6231 -62.3381 -59.2574 60.7806 -179.1807 -6.9834 172.121 114.9807 -65.9149 -129.4285 49.6759 -158.765 20.5338 22.1193 -158.5819 179.7475 0.1903 0.4616 -179.0956 179.9442 -0.4198 -0.7352 178.9009 0.0746 -179.8743 179.6376 -0.3114 0.47 -179.7733 -179.1612 0.5956 -0.3428 179.8152 179.6062 -0.2358 0.0701 179.912 -179.6862 0.1557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 174 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 29 29 29 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= 7503 NPrTT= 37484 LenC2= 6285 LenP2D= 20279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 9.50D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00121 0.00234 0.00367 0.00456 0.00655 0.01064 0.01202 0.01669 0.02044 0.02080 0.02092 0.02104 0.02109 0.02111 0.02119 0.02136 0.03012 0.03176 0.03739 0.03919 0.04083 0.04907 0.04966 0.05247 0.05349 0.08074 0.09593 0.11202 0.11398 0.12626 0.13015 0.15627 0.15990 0.16000 0.16001 0.16006 0.16011 0.16035 0.16264 0.20864 0.21948 0.22001 0.22027 0.22341 0.22415 0.23623 0.24867 0.24987 0.25165 0.25382 0.26022 0.26708 0.29352 0.29946 0.31121 0.32090 0.32239 0.32456 0.32484 0.32608 0.32772 0.32839 0.34367 0.34749 0.34872 0.34935 0.35099 0.37163 0.41574 0.41938 0.43516 0.45329 0.45566 0.45772 0.45893 0.45951 0.46210 0.49964 0.71565 0.94833 RFO step: Lambda=-4.36608227D-09. 1 2 3 0.00489537 0.00002161 0.00000000 0.00001090 0.00000009 0.00000009 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 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 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 3.57609 3.49472 2.39251 2.63479 1.92355 1.92478 2.46741 1.96196 2.91389 2.90306 2.08863 2.08864 2.89734 2.09752 2.09740 2.08227 2.08207 2.84531 2.68595 2.68714 2.66728 2.06912 2.66163 2.06962 2.67297 2.07016 2.67648 2.07017 2.07080 1.73285 2.09665 2.11849 2.06805 2.00531 1.92527 1.90877 1.90836 1.93271 1.93348 1.85380 1.97456 1.92422 1.92442 1.89560 1.89605 1.84407 1.90623 1.86362 1.86230 1.96905 1.97009 1.88661 2.10902 2.10312 2.07104 2.13991 2.06512 2.07816 2.10086 2.10202 2.08031 2.10394 2.05911 2.12014 2.09613 2.09320 2.09386 2.09447 2.09460 2.09412 2.09282 2.09445 2.09592 1.93796 2.09049 2.25474 -3.12806 1.02094 -0.99341 -3.13294 0.00911 -3.13467 0.00641 0.00567 -3.13644 -3.14054 0.00161 3.14016 1.01370 -1.01584 -1.01333 -3.13979 1.11386 1.00978 -1.11668 3.13697 -3.14115 -1.07161 1.07350 1.02654 3.09608 -1.04199 -1.02566 1.04388 -3.09419 -0.00187 3.13988 2.14055 -1.00088 -2.14489 0.99686 -3.14073 0.00075 0.00070 -3.14100 3.14143 -0.00011 -0.00005 -3.14159 -3.14152 0.00008 -0.00003 3.14157 0.00009 -3.14149 -3.14155 0.00005 0.00006 -3.14150 -3.14154 0.00008 -0.00006 3.14152 3.14153 -0.00008 -0.00002 3.14159 3.14155 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 0.00001 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 0.00000 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00014 0.00007 -0.00005 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00005 0.00004 -0.00002 -0.00003 0.00004 0.00005 -0.00001 -0.00011 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00013 0.00004 -0.00005 0.00000 0.00006 0.00000 0.00016 -0.00010 -0.00017 0.00012 -0.00001 0.00000 0.00003 -0.00002 0.00012 -0.00010 -0.00003 0.00003 0.00020 -0.00025 -0.00012 0.00008 0.00005 -0.00006 -0.00001 0.00007 -0.00004 0.00004 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00002 0.00005 0.00595 0.00595 0.00591 0.00103 0.00115 -0.00059 -0.00074 0.00101 0.00086 -0.00010 0.00005 0.00158 0.00141 0.00144 0.00148 0.00130 0.00133 0.00150 0.00132 0.00135 0.00220 0.00240 0.00245 0.00212 0.00232 0.00236 0.00216 0.00236 0.00240 0.00155 0.00160 0.00168 0.00173 0.00165 0.00170 -0.00030 -0.00032 -0.00035 -0.00037 -0.00005 -0.00010 -0.00003 -0.00008 0.00006 0.00004 0.00004 0.00002 -0.00001 -0.00003 0.00004 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00004 0.00004 0.00006 0.00005 -0.00003 -0.00003 -0.00002 -0.00002 0.00001 -0.00005 -0.00004 0.00002 0.00000 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00005 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00002 -0.00001 0.00001 0.00003 -0.00002 -0.00004 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00004 0.00000 0.00002 -0.00005 0.00004 -0.00002 0.00001 0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00003 -0.00001 0.00001 0.00001 -0.00002 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 -0.00001 0.00001 0.00063 0.00062 0.00063 -0.00032 -0.00031 -0.00032 -0.00034 -0.00047 -0.00048 -0.00019 -0.00017 0.00007 0.00003 0.00004 0.00010 0.00006 0.00006 0.00005 0.00002 0.00002 0.00008 0.00011 0.00012 0.00008 0.00010 0.00012 0.00007 0.00009 0.00010 0.00023 0.00015 0.00024 0.00016 0.00028 0.00020 -0.00014 -0.00013 -0.00006 -0.00005 0.00003 0.00003 0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00002 0.00009 0.00003 -0.00003 0.00000 0.00000 -0.00004 -0.00002 -0.00002 0.00001 -0.00005 0.00005 -0.00001 -0.00004 0.00005 0.00005 -0.00001 -0.00006 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00009 0.00004 -0.00003 -0.00001 0.00007 0.00003 0.00013 -0.00014 -0.00015 0.00014 -0.00001 -0.00002 0.00003 -0.00005 0.00016 -0.00010 -0.00001 -0.00002 0.00025 -0.00027 -0.00011 0.00012 0.00003 -0.00004 -0.00001 0.00005 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00001 0.00006 0.00657 0.00657 0.00655 0.00071 0.00085 -0.00092 -0.00108 0.00054 0.00039 -0.00029 -0.00012 0.00165 0.00144 0.00147 0.00157 0.00136 0.00139 0.00155 0.00134 0.00137 0.00229 0.00251 0.00257 0.00220 0.00242 0.00248 0.00222 0.00245 0.00250 0.00178 0.00175 0.00192 0.00188 0.00193 0.00190 -0.00044 -0.00045 -0.00040 -0.00042 -0.00002 -0.00007 -0.00001 -0.00005 0.00005 0.00002 0.00004 0.00001 -0.00004 -0.00003 0.00000 0.00001 -0.00003 -0.00005 0.00000 -0.00002 0.00006 0.00006 0.00005 0.00005 -0.00002 -0.00002 0.00000 0.00000 3.57607 3.49481 2.39255 2.63476 1.92354 1.92478 2.46737 1.96193 2.91387 2.90307 2.08857 2.08870 2.89733 2.09749 2.09745 2.08232 2.08206 2.84526 2.68596 2.68714 2.66727 2.06912 2.66162 2.06962 2.67296 2.07015 2.67647 2.07016 2.07080 1.73294 2.09669 2.11846 2.06804 2.00538 1.92529 1.90890 1.90822 1.93256 1.93362 1.85379 1.97454 1.92424 1.92437 1.89576 1.89595 1.84406 1.90621 1.86387 1.86203 1.96893 1.97021 1.88665 2.10898 2.10311 2.07110 2.13990 2.06514 2.07815 2.10086 2.10200 2.08032 2.10393 2.05910 2.12015 2.09612 2.09321 2.09385 2.09447 2.09459 2.09412 2.09282 2.09445 2.09592 1.93789 2.09049 2.25480 -3.12149 1.02751 -0.98687 -3.13223 0.00996 -3.13559 0.00533 0.00622 -3.13605 -3.14083 0.00149 -3.14137 1.01515 -1.01436 -1.01176 -3.13843 1.11525 1.01133 -1.11534 3.13834 -3.13886 -1.06910 1.07607 1.02874 3.09850 -1.03951 -1.02343 1.04633 -3.09169 -0.00009 -3.14156 2.14247 -0.99900 -2.14296 0.99875 -3.14117 0.00030 0.00030 -3.14142 3.14142 -0.00018 -0.00005 3.14154 -3.14147 0.00011 0.00001 3.14158 0.00005 -3.14153 -3.14154 0.00006 0.00004 -3.14156 -3.14153 0.00006 0.00000 3.14158 3.14158 -0.00002 -0.00004 3.14156 3.14155 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.032314 0.004896 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.852063e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 7 15 8 15 27 28 15 29 6 7 16 17 8 18 19 20 21 9 10 11 12 22 13 23 14 24 14 25 26 1.8924 1.8493 1.2661 1.3943 1.0179 1.0186 1.3057 1.0382 1.542 1.5362 1.1053 1.1053 1.5332 1.11 1.1099 1.1019 1.1018 1.5057 1.4213 1.422 1.4115 1.0949 1.4085 1.0952 1.4145 1.0955 1.4163 1.0955 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 7 15 15 27 15 6 6 6 7 7 16 5 5 5 8 8 18 1 1 1 5 5 20 2 2 6 8 8 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 1 3 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 27 28 28 29 7 16 17 16 17 17 8 18 19 18 19 19 5 20 21 20 21 21 6 9 9 10 11 11 12 22 22 13 23 23 14 24 24 14 25 25 13 26 26 3 4 4 99.2852 120.1292 121.3803 118.4905 114.8958 110.3096 109.3644 109.3408 110.7362 110.7803 106.2149 113.1341 110.2495 110.2614 108.61 108.6357 105.6576 109.219 106.7775 106.702 112.818 112.8776 108.095 120.838 120.4999 118.6621 122.6075 118.3226 119.0699 120.3703 120.4366 119.1932 120.5466 117.9784 121.475 120.0993 119.9316 119.9691 120.0043 120.0116 119.9841 119.9096 120.0032 120.0872 111.0368 119.776 129.1872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 15 15 15 7 7 27 27 28 28 29 29 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 5 5 18 18 19 19 2 2 6 6 8 8 11 11 8 8 10 10 9 9 22 22 9 9 23 23 10 10 24 24 11 11 25 1 1 1 1 1 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 7 7 7 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 5 20 21 3 4 1 4 1 4 1 3 8 18 19 8 18 19 8 18 19 1 20 21 1 20 21 1 20 21 2 9 2 9 2 9 10 11 10 11 12 22 12 22 13 23 13 23 14 24 14 24 14 25 14 25 13 26 13 26 12 26 12 -179.2247 58.4954 -56.9184 -179.5043 0.5222 -179.6032 0.367 0.3251 -179.7046 -179.9398 0.0922 -180.082 58.081 -58.2031 -58.0596 -179.8966 63.8193 57.8561 -63.9809 179.735 -179.9744 -61.3988 61.5073 58.8165 177.3921 -59.7018 -58.7658 59.8098 -177.2841 -0.1074 -180.0983 122.6447 -57.3462 -122.8932 57.1159 -179.9506 0.043 0.0403 -179.966 179.9909 -0.0063 -0.0026 180.0001 -179.9957 0.0047 -0.0019 179.9985 0.0053 -179.9944 -179.9974 0.0029 0.0036 -179.9949 -179.9968 0.0046 -0.0036 179.996 179.9962 -0.0043 -0.0009 179.9996 179.9977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 208.19549999999992 AuxInfo=1/0/N:14,12,13,5,10,11,6,7,9,8,15,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.2,14.1/rA:29SO1NN2CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s8;s9;s9;s10;s11;s12s13;s1s3s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.234841 0.000000 2.648838 7.882761 0.000000 2.656894 7.154287 2.442947 0.000000 2.679936 2.757739 5.287222 4.406150 0.000000 4.093167 2.391855 6.594725 5.285889 1.534786 0.000000 1.823441 4.260439 4.113495 2.901512 1.520158 2.510395 0.000000 5.196428 1.212848 7.808502 6.724406 2.522118 1.515011 3.861163 0.000000 6.571521 2.363178 9.132034 7.823811 3.898996 2.567806 5.075413 1.498117 0.000000 7.057447 3.611984 9.477773 7.852970 4.503073 2.984094 5.367329 2.544431 1.401752 0.000000 7.623449 2.812189 10.226736 9.081583 4.964210 3.814020 6.268492 2.484857 1.404405 2.425734 0.000000 8.435229 4.770384 10.824783 9.119965 5.887322 4.367936 6.725525 3.817034 2.424452 1.397395 2.795498 0.000000 8.913486 4.200057 11.484965 10.195510 6.247118 4.972184 7.463732 3.779396 2.429015 2.801224 1.396951 2.423496 0.000000 9.271800 5.006335 11.755720 10.212372 6.635683 5.194653 7.659817 4.298641 2.801485 2.423800 2.419645 1.399395 1.398362 0.000000 1.788173 6.865952 1.409809 1.286091 4.161928 5.344611 2.834501 6.649454 7.907259 8.158274 9.069653 9.491484 10.284145 10.472587 0.000000 2.848701 2.750530 5.405682 4.867399 1.111626 2.171695 2.185482 2.764784 4.133520 4.942036 4.974739 6.266468 6.291939 6.844401 4.447905 0.000000 2.865673 2.593951 5.467452 4.858012 1.112779 2.171549 2.187015 2.721769 4.179556 4.897913 5.151523 6.281224 6.481907 6.962202 4.461618 1.764808 0.000000 4.413661 3.073821 6.772837 5.217772 2.181039 1.110192 2.727704 2.154095 2.879887 2.879252 4.247310 4.238292 5.264868 5.260840 5.451543 3.095965 2.557402 0.000000 4.426911 3.152228 6.759433 5.283669 2.182492 1.109856 2.766960 2.159640 2.768607 2.937501 3.976422 4.200232 4.981416 5.071799 5.483248 2.527991 3.096663 1.770366 0.000000 2.431349 4.701564 4.355494 2.768440 2.198847 2.801653 1.107953 4.195358 5.291463 5.371821 6.586476 6.705010 7.712060 7.762730 3.003496 3.124289 2.572695 2.555855 3.160228 0.000000 2.430172 4.787351 4.295415 2.791884 2.198955 2.789836 1.108093 4.214960 5.241972 5.394376 6.437653 6.672248 7.539180 7.640093 2.998420 2.581203 3.126161 3.081606 2.585517 1.771656 0.000000 6.534969 3.948889 8.828371 7.044794 4.165534 2.659890 4.766613 2.783658 2.169805 1.089468 3.418581 2.152129 3.890598 3.406259 7.466155 4.787517 4.619808 2.242117 2.580403 4.614587 4.763136 0.000000 7.557845 2.506203 10.184597 9.289397 4.987529 4.117095 6.411205 2.661410 2.160814 3.412865 1.094063 3.889443 2.168370 3.415317 9.125769 4.821331 5.060071 4.713827 4.393886 6.846169 6.663666 4.318453 0.000000 8.972414 5.724933 11.241570 9.366563 6.543603 5.009434 7.198095 4.698835 3.410799 2.157712 3.884333 1.088847 3.409614 2.159929 9.870331 7.013431 6.980687 4.709196 4.755606 7.059061 7.070686 2.474207 4.978254 0.000000 9.757329 4.863579 12.348886 11.163427 7.109658 5.925044 8.390398 4.642380 3.415311 3.890281 2.157963 3.411268 1.089059 2.161209 11.191051 7.051105 7.297195 6.285231 5.945307 8.695481 8.477218 4.979645 2.496745 4.310011 0.000000 10.336072 6.073521 12.795746 11.192040 7.712333 6.256900 8.700617 5.388311 3.891228 3.410348 3.407496 2.160646 2.160352 1.089747 11.499260 7.915537 8.048103 6.280768 6.080613 8.776882 8.637511 4.302888 4.316959 2.486989 2.490184 0.000000 3.566781 8.788610 1.010110 2.741371 6.160538 7.408576 4.902712 8.671983 9.967124 10.231501 11.106296 11.564528 12.343878 12.552415 2.081843 6.357090 6.320285 7.488057 7.560265 4.983223 5.046197 9.519260 11.105271 11.919781 13.234164 13.580234 0.000000 2.685334 7.771544 1.011176 3.300764 5.353403 6.776637 4.402674 7.853845 9.250291 9.730838 10.263365 11.103713 11.572272 11.953855 2.095797 5.368059 5.384714 7.032992 7.046766 4.742806 4.744075 9.161139 10.117730 11.600672 12.385382 13.015993 1.683279 0.000000 3.614317 8.145629 2.724373 1.014574 5.402685 6.207461 3.888771 7.672250 8.714257 8.650310 9.995344 9.871998 11.067801 11.012034 2.008353 5.861724 5.858534 6.074321 6.138525 3.665887 3.676026 7.790696 10.244335 10.039686 12.052662 11.962533 2.662440 3.698006 0.000000 1.9243581 0.1529575 0.1429521 -9.98564 -9.91728 -9.91692 -9.91633 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4.235782 11.712378 10.234000 6.370326 5.071591 7.596530 3.818172 2.457968 2.828560 1.408473 2.450433 0.000000 9.489519 5.081521 11.891168 10.175472 6.740772 5.282379 7.762891 4.344393 2.839433 2.448557 2.446408 1.414475 1.416331 0.000000 1.849326 7.021149 1.394272 1.305698 4.242730 5.374470 2.851397 6.745860 7.988288 8.147723 9.242111 9.493870 10.446018 10.561289 0.000000 2.975541 2.729185 5.584281 4.896264 1.105254 2.174723 2.187227 2.797105 4.226297 4.967344 5.189469 6.347383 6.520670 7.017475 4.552235 0.000000 2.975746 2.724772 5.590123 4.913593 1.105263 2.174426 2.187793 2.795156 4.225694 4.967942 5.188366 6.348196 6.520153 7.017770 4.562312 1.767889 0.000000 4.521504 3.155217 6.786744 5.177713 2.189614 1.109961 2.760802 2.160768 2.856988 2.914399 4.194574 4.257079 5.216257 5.243803 5.469346 3.098300 2.544272 0.000000 4.522579 3.156786 6.783705 5.163608 2.189718 1.109897 2.761943 2.161055 2.855729 2.912100 4.193563 4.254668 5.214730 5.241710 5.462860 2.543681 3.098137 1.768857 0.000000 2.449305 4.814182 4.268751 2.731032 2.210679 2.821411 1.101889 4.255050 5.335891 5.414480 6.640898 6.746904 7.763817 7.812046 2.953963 3.121377 2.567700 2.600079 3.150154 0.000000 2.448162 4.817301 4.260023 2.699483 2.211334 2.823114 1.101786 4.257425 5.337716 5.415621 6.642909 6.747843 7.765535 7.813305 2.937553 2.567188 3.122172 3.150389 2.603295 1.783884 0.000000 6.597438 4.062113 8.743934 6.835283 4.161642 2.643662 4.732446 2.806203 2.189946 1.094933 3.448902 2.167651 3.923422 3.434973 7.368760 4.711490 4.712656 2.367553 2.364903 4.661683 4.662405 0.000000 7.831241 2.461000 10.487918 9.392032 5.104416 4.199391 6.546107 2.674217 2.163946 3.432146 1.095194 3.920858 2.189535 3.449127 9.344435 5.073619 5.071646 4.630935 4.630553 6.888309 6.890647 4.340928 0.000000 9.089418 5.837363 11.197393 9.184545 6.593444 5.052805 7.222981 4.740806 3.449368 2.176081 3.921450 1.095480 3.443240 2.179197 9.812364 7.055287 7.056599 4.757476 4.754853 7.098156 7.098683 2.492136 5.016319 0.000000 10.051370 4.886778 12.637306 11.246091 7.253723 6.039597 8.550241 4.687783 3.449719 3.924045 2.174255 3.443051 1.095485 2.181032 11.400902 7.330693 7.329916 6.225847 6.224469 8.750668 8.752495 5.018897 2.528280 4.348280 0.000000 10.560347 6.153150 12.929685 11.150971 7.824920 6.351826 8.810981 5.440144 3.935252 3.440903 3.439292 2.179843 2.182417 1.095819 11.587328 8.103593 8.104073 6.266470 6.264257 8.826081 8.827196 4.337093 4.358497 2.509665 2.513163 0.000000 3.659717 9.038516 1.017898 2.733401 6.299743 7.472803 4.948232 8.829349 10.086651 10.227000 11.332266 11.557920 12.544202 12.649767 2.098780 6.518046 6.527994 7.540666 7.534015 4.976241 4.962166 9.415682 11.402640 11.828516 13.494664 13.667884 0.000000 2.726527 8.073720 1.018552 3.331819 5.528963 6.912477 4.466085 8.091456 9.475466 9.852584 10.599217 11.241516 11.898947 12.193505 2.111971 5.593762 5.592483 7.133217 7.135686 4.724125 4.724426 9.184788 10.514624 11.667632 12.772601 13.255893 1.750052 0.000000 3.683544 8.249360 2.627415 1.038223 5.460059 6.201718 3.924735 7.707640 8.722159 8.558904 10.085346 9.781554 11.139758 11.005924 1.980932 5.919794 5.937806 6.079752 6.064616 3.676127 3.646710 7.615137 10.380162 9.882361 12.169290 11.950755 2.513466 3.632842 0.000000 1.8164425 0.1495127 0.1385033 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= 179 179 179 179 179 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 37484 LenC2= 6250 LenP2D= 20108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.01D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 178 178 178 178 178 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1009.10925148245 -1009.03059270155 0.078658780895 -1009.35176415955 -0.321171457994 -1009.34300417834 0.008759981212 -1009.43571776404 -0.092713585706 -1009.44954681535 -0.013829051310 -1009.44995310007 -0.000406284714 -1009.45009491099 -0.000141810921 -1009.45010187695 -0.000006965967 -1009.45024540677 -0.000143529814 -1009.45024486277 0.000000544002 -1009.45024562949 -0.000000766727 -1009.45024570025 -0.000000070757 -1009.45024572118 -0.000000020930 -1009.45024572291 -0.000000001733 -1009.45024572289 0.000000000023 -1009.45024572292 -0.000000000025 -1009.45024572 17 1.006058924147e+03 -4.326352708186e+03 1.333062137380e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.38672320e-01 -9.68134247e-01 1.12376855e-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 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004162322 0.029798341 0.001510393 0.007776518 0.074219266 0.013635014 -0.004204298 -0.004693201 0.006381014 -0.016104545 -0.012493079 0.003656356 -0.007582238 0.007253333 0.003024345 0.009020387 -0.004013662 -0.001810162 -0.006986678 -0.018156763 -0.000896787 -0.011233949 -0.066333225 -0.012153914 0.006265418 0.006463157 0.001130897 0.005401581 -0.008006325 0.000139224 -0.003117827 0.011005470 -0.000890197 -0.000964897 -0.010107611 0.001527452 -0.005544263 0.008335451 -0.001968051 -0.010248179 -0.005801975 -0.001173854 0.015899766 0.001714692 -0.006370102 0.000698953 -0.003139503 0.001524917 0.000623451 -0.003368122 -0.002992238 -0.000126640 0.000180527 0.000080776 -0.001400596 0.000181884 0.001161826 0.000900594 0.003456650 -0.001064778 0.001220129 0.003091589 0.001319205 0.002971804 -0.002246964 0.000518175 0.001671840 0.000475400 0.000207508 -0.000814026 -0.004441034 0.000715706 -0.003446663 0.002477462 -0.001179574 -0.003781713 -0.001712319 -0.000493820 0.007825743 -0.009429620 -0.001591647 -0.003323109 0.011377091 -0.001589170 0.014441114 -0.006086912 -0.002358515 0.074219266 0.012723134 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1009.46396732220 -1009.46417716393 -0.000209841724 -1009.46417831471 -0.000001150785 -1009.46417858564 -0.000000270926 -1009.46435965697 -0.000181071327 -1009.46435979147 -0.000000134507 -1009.46435964978 0.000000141691 -1009.46435987454 -0.000000224758 -1009.46435987545 -0.000000000905 -1009.46435987555 -0.000000000106 -1009.46435987560 -0.000000000047 -1009.46435987559 0.000000000008 -1009.46435988 12 1.005302162563e+03 -4.297462893694e+03 1.319133888959e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 -88.079085 -18.753919 -14.021711 -13.967189 -9.994100 -9.989881 -9.924881 -9.922985 -9.922713 -9.920161 -9.918200 -9.916953 -9.915611 -9.910354 -9.898033 -7.680723 -5.704122 -5.698852 -5.689967 -0.948965 -0.870238 -0.789185 -0.782599 -0.736051 -0.705218 -0.688006 -0.682018 -0.624602 -0.576030 -0.557388 -0.540431 -0.516081 -0.496453 -0.487935 -0.465650 -0.461897 -0.429770 -0.423796 -0.411033 -0.400535 -0.385383 -0.380212 -0.377121 -0.361898 -0.345652 -0.335661 -0.327307 -0.323013 -0.313249 -0.309916 -0.305803 -0.293196 -0.280506 -0.240462 -0.237011 -0.209805 -0.209480 -0.203165 -0.191383 -0.096478 -0.049503 -0.009653 -0.000623 0.002316 0.024534 0.067732 0.085854 0.088813 0.098929 0.107641 0.114977 0.119958 0.122241 0.130469 0.140934 0.153770 0.153936 0.161846 0.174733 0.189642 0.194932 0.198261 0.213844 0.219433 0.222919 0.226084 0.239504 0.262669 0.263477 0.270788 0.277316 0.288894 0.293782 0.297031 0.309853 0.318957 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2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74104 1.22735 0.97764 1.00820 1.07957 0.84303 1.78893 1.79549 1.81115 0.21208 0.21150 0.20944 0.58131 0.66004 0.85606 0.33645 0.55866 0.95758 1.13254 0.85915 0.97630 0.87035 1.35098 1.06131 0.95134 0.45068 0.21115 0.35458 1.15909 0.83139 0.81912 0.70962 0.94422 0.98075 1.22105 0.16917 0.21597 0.55810 1.15974 0.83051 0.87849 0.76625 1.08250 0.90790 0.94917 0.28186 0.07426 0.38077 1.17425 0.81422 0.71957 0.63445 0.83230 0.89156 0.94543 0.03705 0.10499 0.20218 1.17425 0.81413 0.72328 0.65762 0.86352 0.90064 0.91867 0.09331 0.16447 0.20294 1.17436 0.81413 0.72173 0.79039 0.78732 0.87721 0.96569 0.07840 0.12504 0.31072 1.17465 0.81373 0.79083 0.36997 0.93456 0.86002 0.65470 0.04930 0.05103 0.18413 1.17438 0.81386 0.75403 0.47028 0.90490 0.91523 0.78030 -0.09229 -0.24305 0.23558 1.17440 0.81399 0.75329 0.57218 0.94044 0.92339 0.74347 0.10113 0.07819 0.24256 1.17441 0.81401 0.75596 0.55816 0.91396 0.96293 0.72436 0.03285 0.19569 0.21501 1.17441 0.81410 0.75401 0.53189 0.91152 0.94147 0.75357 -0.03222 0.15443 0.24397 1.17441 0.81413 0.75517 0.53218 0.93602 0.91943 0.75013 0.09776 0.00523 0.24518 1.17445 0.81413 0.75948 0.53078 0.93782 0.91918 0.73514 0.12080 -0.00592 0.23819 1.17454 0.81447 0.77764 0.36605 0.82766 0.90085 0.77815 0.15796 0.05454 0.22911 0.50997 0.25727 0.51001 0.25726 0.50714 0.25711 0.50717 0.25687 0.50831 0.21765 0.50794 0.21590 0.51807 0.23488 0.50967 0.21227 0.51551 0.25358 0.51528 0.25119 0.51533 0.25113 0.49216 0.19077 0.48995 0.18225 0.50207 0.27727 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 S O N N C C C C C C C C C C C H H H H H H H H H H H H H H 0.144456 -0.218402 -0.608486 -0.311450 -0.356023 -0.512823 -0.644989 0.117073 0.286785 -0.343019 -0.347340 -0.247164 -0.229640 -0.224045 -0.080960 0.232758 0.232734 0.235751 0.235963 0.274040 0.276151 0.247051 0.278069 0.230911 0.233527 0.233540 0.317075 0.327805 0.220654 0.00000 4.48921400e-01 -1.12320881e+00 1.40844814e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1410 -2.8549 0.0036 3.0745 -48.1969 -98.7454 -101.2882 3.3701 0.0859 0.0361 34.5466 -16.0019 -18.5447 3.3701 0.0859 0.0361 144.0674 -39.1962 -0.2186 -42.0459 -22.7434 -0.5343 -39.1684 -2.2013 -0.2592 0.4719 -5216.8953 -803.2180 -129.5839 -198.9120 -3.4174 -68.1590 -2.8397 -2.8619 -3.4671 -1415.8131 -1681.2896 -163.9158 4.5304 -0.5496 -43.3990 0 -1009.4643599 6.122E-9 5.763E-6 25.6845716,-11.8970269,-13.7875447,2.5055794,0.063888,0.0268023 C01 [X(C11H14N2O1S1)] 0.4489214 -1.1232088 0.0014084 @ -0.000002182 -0.000001762 0.000004832 0.000002676 -0.000002198 -0.000004585 -0.000011077 -0.000005395 -0.000018893 0.000009423 0.000007993 -0.000002727 0.000007911 -0.000003536 -0.000006795 -0.000008222 0.000008565 0.000017622 -0.000011599 -0.000001624 0.000001911 -0.000005262 -0.000007836 -0.000004509 0.000008330 0.000010802 0.000005377 -0.000004011 0.000000295 -0.000001105 -0.000004134 -0.000001376 0.000002710 -0.000000267 0.000003270 -0.000000865 0.000003528 0.000001973 -0.000001174 0.000002333 0.000002994 -0.000000624 0.000014141 -0.000016275 0.000007683 -0.000001897 -0.000002020 0.000001962 0.000001592 0.000003631 0.000002138 -0.000000721 -0.000001892 -0.000004438 0.000005335 -0.000001185 -0.000004251 -0.000000703 -0.000005196 -0.000000579 0.000004350 0.000001478 -0.000003619 -0.000001541 0.000001968 -0.000000024 0.000001916 0.000002274 -0.000000876 -0.000001896 0.000003481 -0.000001938 0.000001686 0.000002519 0.000001525 0.000000442 0.000003825 0.000000063 -0.000001236 0.000000679 0.000011254 0.000001250 -0.000006257 0.000001725 -0.000010167 0.000000806 -0.000001800 208.19549999999992 AuxInfo=1/0/N:14,12,13,5,10,11,6,7,9,8,15,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.2,14.1/rA:29SO1NN2CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s8;s9;s9;s10;s11;s12s13;s1s3s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000234530 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H14N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.19549999999992 0 1 AuxInfo=1/0/N:14,12,13,5,10,11,6,7,9,8,15,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.2,14.1/rA:29SO1NN2CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s8;s9;s9;s10;s11;s12s13;s1s3s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7490.inp" -scrdir="/scratch/" chk=000234530-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 000234530 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 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000036 0.000011 0.054187 0.011618 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.257052e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 963.5624668306 186 428 186 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 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 0 208.19549999999992 AuxInfo=1/0/N:14,12,13,5,10,11,6,7,9,8,15,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.2,14.1/rA:29SO1NN2CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s8;s9;s9;s10;s11;s12s13;s1s3s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.418891 0.000000 2.686106 8.096564 0.000000 2.742836 7.226865 2.439145 0.000000 2.802694 2.807591 5.400642 4.430352 0.000000 4.208571 2.437980 6.654064 5.237806 1.541964 0.000000 1.892386 4.329917 4.134227 2.897693 1.536235 2.526276 0.000000 5.366876 1.266063 7.954663 6.725147 2.566332 1.533209 3.910945 0.000000 6.751560 2.409354 9.260912 7.796578 3.960989 2.613869 5.139557 1.505674 0.000000 7.185999 3.705170 9.495544 7.728217 4.541795 3.010644 5.391492 2.567834 1.421343 0.000000 7.877277 2.827463 10.466835 9.137713 5.079591 3.904632 6.394741 2.514083 1.421971 2.450762 0.000000 8.588448 4.867094 10.855616 9.000179 5.952431 4.422056 6.775889 3.855093 2.457849 1.411462 2.825971 0.000000 9.172428 4.235782 11.712378 10.234001 6.370327 5.071591 7.596531 3.818171 2.457969 2.828561 1.408473 2.450433 0.000000 9.489519 5.081521 11.891168 10.175473 6.740773 5.282380 7.762891 4.344393 2.839434 2.448557 2.446409 1.414475 1.416331 0.000000 1.849326 7.021149 1.394272 1.305698 4.242730 5.374470 2.851396 6.745860 7.988288 8.147723 9.242111 9.493870 10.446018 10.561290 0.000000 2.975541 2.729185 5.584281 4.896264 1.105254 2.174723 2.187227 2.797105 4.226297 4.967344 5.189469 6.347383 6.520670 7.017476 4.552235 0.000000 2.975746 2.724772 5.590123 4.913593 1.105264 2.174426 2.187793 2.795157 4.225694 4.967942 5.188366 6.348196 6.520153 7.017771 4.562312 1.767889 0.000000 4.521505 3.155217 6.786744 5.177713 2.189615 1.109962 2.760802 2.160768 2.856988 2.914399 4.194574 4.257079 5.216257 5.243803 5.469346 3.098300 2.544273 0.000000 4.522579 3.156787 6.783705 5.163608 2.189718 1.109897 2.761943 2.161055 2.855729 2.912100 4.193564 4.254668 5.214730 5.241711 5.462860 2.543682 3.098138 1.768858 0.000000 2.449306 4.814182 4.268751 2.731033 2.210679 2.821410 1.101889 4.255051 5.335891 5.414479 6.640898 6.746903 7.763817 7.812046 2.953963 3.121377 2.567700 2.600079 3.150153 0.000000 2.448162 4.817300 4.260023 2.699484 2.211333 2.823113 1.101787 4.257425 5.337716 5.415620 6.642908 6.747842 7.765535 7.813305 2.937553 2.567188 3.122172 3.150388 2.603295 1.783884 0.000000 6.597438 4.062113 8.743934 6.835283 4.161642 2.643661 4.732446 2.806203 2.189946 1.094933 3.448902 2.167651 3.923422 3.434974 7.368760 4.711490 4.712656 2.367553 2.364903 4.661683 4.662405 0.000000 7.831241 2.461000 10.487918 9.392033 5.104417 4.199391 6.546107 2.674217 2.163946 3.432145 1.095194 3.920857 2.189535 3.449127 9.344435 5.073619 5.071646 4.630935 4.630553 6.888309 6.890647 4.340928 0.000000 9.089418 5.837363 11.197392 9.184545 6.593444 5.052805 7.222981 4.740805 3.449368 2.176081 3.921450 1.095480 3.443240 2.179197 9.812364 7.055287 7.056599 4.757475 4.754853 7.098156 7.098683 2.492136 5.016319 0.000000 10.051370 4.886779 12.637306 11.246091 7.253724 6.039597 8.550241 4.687783 3.449719 3.924045 2.174255 3.443050 1.095485 2.181032 11.400902 7.330693 7.329916 6.225847 6.224469 8.750668 8.752494 5.018897 2.528280 4.348280 0.000000 10.560347 6.153150 12.929685 11.150971 7.824920 6.351826 8.810981 5.440143 3.935252 3.440903 3.439292 2.179843 2.182417 1.095818 11.587328 8.103593 8.104073 6.266469 6.264257 8.826081 8.827195 4.337093 4.358496 2.509665 2.513163 0.000000 3.659716 9.038515 1.017898 2.733401 6.299742 7.472802 4.948232 8.829348 10.086651 10.226999 11.332265 11.557920 12.544202 12.649767 2.098780 6.518046 6.527993 7.540666 7.534014 4.976242 4.962166 9.415682 11.402639 11.828516 13.494663 13.667884 0.000000 2.726527 8.073719 1.018552 3.331819 5.528962 6.912476 4.466084 8.091456 9.475465 9.852584 10.599217 11.241516 11.898947 12.193505 2.111970 5.593761 5.592482 7.133217 7.135686 4.724125 4.724426 9.184787 10.514623 11.667631 12.772601 13.255892 1.750052 0.000000 3.683544 8.249359 2.627414 1.038223 5.460059 6.201718 3.924735 7.707641 8.722160 8.558904 10.085346 9.781554 11.139758 11.005924 1.980932 5.919794 5.937807 6.079752 6.064616 3.676127 3.646710 7.615138 10.380162 9.882361 12.169290 11.950755 2.513465 3.632842 0.000000 C11H14N2OS 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 0 208.19549999999992 AuxInfo=1/0/N:14,12,13,5,10,11,6,7,9,8,15,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.2,14.1/rA:29SO1NN2CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s8;s9;s9;s10;s11;s12s13;s1s3s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8164425 0.1495127 0.1385033 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= 7503 NPrTT= 37484 LenC2= 6250 LenP2D= 20108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.01D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 178 178 178 178 178 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1009.12993810640 -1008.97187098729 0.158067119107 -1009.36178248962 -0.389911502335 -1009.36482458034 -0.003042090719 -1009.41761156282 -0.052786982477 -1009.46300498590 -0.045393423084 -1009.46378555948 -0.000780573572 -1009.46413020231 -0.000344642837 -1009.46415779940 -0.000027597083 -1009.46416139308 -0.000003593679 -1009.46436830356 -0.000206910482 -1009.46436823859 0.000000064972 -1009.46436843771 -0.000000199120 -1009.46436857829 -0.000000140584 -1009.46436858760 -0.000000009312 -1009.46436858798 -0.000000000375 -1009.46436858811 -0.000000000135 -1009.46436858810 0.000000000010 -1009.46436858811 -0.000000000010 -1009.46436859 19 1.005302122942e+03 -4.297462744289e+03 1.319133785928e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 402653184 MDV= 251296113 LenX= 251296113 LenY= 251261076 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510345. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.33D-15 1.11D-09 XBig12= 3.59D+02 1.11D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.33D-15 1.11D-09 XBig12= 1.04D+02 2.44D+00. 87 vectors produced by pass 2 Test12= 8.33D-15 1.11D-09 XBig12= 5.20D-01 8.91D-02. 87 vectors produced by pass 3 Test12= 8.33D-15 1.11D-09 XBig12= 1.81D-04 1.51D-03. 59 vectors produced by pass 4 Test12= 8.33D-15 1.11D-09 XBig12= 5.67D-08 2.62D-05. 11 vectors produced by pass 5 Test12= 8.33D-15 1.11D-09 XBig12= 6.85D-12 3.49D-07. 2 vectors produced by pass 6 Test12= 8.33D-15 1.11D-09 XBig12= 9.37D-16 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 420 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.588 7.078 159.410 0.018 -0.013 71.538 354.441 32.437 364.542 -0.090 -0.008 112.201 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1178.700S 2017-12-18T13:31:53.000+01:00 -88.07909 -18.75392 -14.02171 -13.96719 -9.99410 -9.98988 -9.92488 -9.92299 -9.92271 -9.92016 -9.91820 -9.91695 -9.91561 -9.91035 -9.89803 -7.68072 -5.70412 -5.69885 -5.68997 -0.94897 -0.87024 -0.78918 -0.78260 -0.73605 -0.70522 -0.68801 -0.68202 -0.62460 -0.57603 -0.55739 -0.54043 -0.51608 -0.49645 -0.48793 -0.46565 -0.46190 -0.42977 -0.42380 -0.41103 -0.40054 -0.38538 -0.38021 -0.37712 -0.36190 -0.34565 -0.33566 -0.32731 -0.32301 -0.31325 -0.30992 -0.30580 -0.29320 -0.28051 -0.24046 -0.23701 -0.20981 -0.20948 -0.20317 -0.19138 -0.09648 -0.04950 -0.00965 -0.00062 0.00231 0.02453 0.06773 0.08585 0.08881 0.09893 0.10764 0.11498 0.11996 0.12224 0.13047 0.14093 0.15377 0.15394 0.16185 0.17473 0.18964 0.19493 0.19826 0.21384 0.21943 0.22292 0.22608 0.23950 0.26267 0.26347 0.27078 0.27732 0.28889 0.29378 0.29703 0.30985 0.31896 0.32425 0.32953 0.33577 0.34548 0.35293 0.35875 0.36164 0.36628 0.37304 0.38613 0.39792 0.40039 0.41495 0.41939 0.42437 0.43289 0.43975 0.45837 0.47112 0.47748 0.47919 0.48339 0.50735 0.51298 0.52668 0.53699 0.55208 0.55611 0.58666 0.59792 0.61164 0.61699 0.62365 0.63584 0.66228 0.68640 0.72140 0.73156 0.76248 0.79081 0.80073 0.82122 0.83434 0.88027 0.88987 0.89358 0.90525 0.93362 0.94211 0.95554 0.96777 0.98635 0.99224 1.02127 1.04584 1.05517 1.05621 1.12217 1.12712 1.13261 1.14727 1.16420 1.20249 1.25294 1.29615 1.31060 1.35138 1.41833 1.45488 1.49724 1.66408 5.13644 5.15592 5.27372 7.41732 22.30811 22.39131 22.49401 22.54144 22.54393 22.58912 22.62730 22.66940 22.68193 22.68302 22.76609 31.43612 31.52155 41.54281 191.66665 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 S O N N C C C C C C C C C C C H H H H H H H H H H H H H H 0.144442 -0.218402 -0.608470 -0.311436 -0.356021 -0.512826 -0.644993 0.117088 0.286703 -0.342977 -0.347308 -0.247166 -0.229636 -0.224047 -0.080979 0.232759 0.232736 0.235754 0.235968 0.274042 0.276153 0.247052 0.278059 0.230912 0.233524 0.233540 0.317072 0.327803 0.220654 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 S O N N C C C C C C C C C C C 0.144442 -0.218402 0.036405 -0.090782 0.109474 -0.041104 -0.094798 0.117088 0.286703 -0.095926 -0.069249 -0.016254 0.003888 0.009494 -0.080979 0.00000 -4.28173489e-01 1.13123122e+00 1.16145901e-02 2.31587653e+02 7.07783978e+00 1.59410224e+02 1.80469714e-02 -1.34333758e-02 7.15383818e+01 -4.4994 -0.0011 -0.0008 0.0004 3.1528 5.5700 11.7310 22.1046 39.5662 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.8107 22.0700 39.5385 42.9366 59.9660 83.8041 120.8635 121.6451 158.0256 160.9049 245.5626 322.0917 328.3174 361.8130 389.2351 397.1594 400.5151 415.5145 459.3323 479.1736 559.7192 568.0866 598.2912 613.3394 643.4420 697.0785 706.4139 732.4852 738.8983 768.5046 792.5818 847.4238 860.4335 944.6483 972.3884 989.7594 991.9948 993.4211 1010.7327 1025.5798 1033.2272 1039.1381 1059.8939 1073.1363 1087.6283 1115.9941 1173.0836 1188.0689 1204.5342 1242.1518 1245.5461 1280.2598 1287.6897 1305.0102 1318.7907 1356.1912 1387.4185 1434.9936 1437.3723 1446.0807 1474.4285 1479.4240 1571.5629 1599.2394 1610.3789 1612.9885 1635.4945 2964.4485 3011.2304 3012.8955 3039.7032 3069.7238 3115.3165 3128.4339 3138.5537 3149.5974 3158.8938 3169.2776 3351.6180 3527.7903 3676.5251 5.6453 4.2648 5.5957 5.1158 2.7476 2.7003 3.6443 3.3932 8.5848 3.3910 4.7261 5.2906 1.0359 4.6234 1.2593 4.8287 2.8120 3.2250 6.4949 5.2291 3.3439 2.2806 3.0493 6.4273 6.4665 1.8337 6.9754 1.2527 1.2771 1.5475 5.4872 1.5187 1.2546 1.3934 4.9803 6.1486 1.3766 1.8654 1.3388 2.1841 1.5673 1.5339 3.1595 2.3958 1.7410 1.1531 1.0695 1.1292 1.7627 1.2551 1.5153 2.6528 1.0827 1.7049 1.3745 1.6672 9.4821 1.5435 1.4348 1.0836 1.1112 2.1008 6.7985 6.7833 1.6004 5.8355 2.5418 1.0598 1.0976 1.0606 1.0573 1.1034 1.1079 1.0851 1.0880 1.0923 1.0961 1.1013 1.0766 1.0448 1.1043 0.0004 0.0012 0.0052 0.0056 0.0058 0.0112 0.0314 0.0296 0.1263 0.0517 0.1679 0.3234 0.0658 0.3566 0.1124 0.4488 0.2658 0.3281 0.8074 0.7074 0.6172 0.4336 0.6431 1.4246 1.5774 0.5250 2.0509 0.3960 0.4108 0.5385 2.0309 0.6426 0.5473 0.7326 2.7745 3.5488 0.7982 1.0846 0.8058 1.3535 0.9858 0.9759 2.0912 1.6256 1.2134 0.8461 0.8672 0.9390 1.5069 1.1410 1.3851 2.5619 1.0578 1.7108 1.4085 1.8067 10.7540 1.8726 1.7465 1.3350 1.4233 2.7091 9.8929 10.2216 2.4454 8.9452 4.0059 5.4875 5.8639 5.6723 5.7559 6.1258 6.3354 6.2569 6.3146 6.3843 6.4441 6.5175 7.1258 7.6609 8.7946 1.3971 5.0641 3.9709 2.1289 10.8334 2.5739 0.8545 0.7066 0.1391 0.2053 3.1532 21.7754 17.5908 7.1501 307.0319 0.7491 0.0242 1.1789 2.8729 12.8376 15.4942 5.6399 71.2196 0.3031 8.6560 46.7928 3.0108 1.3584 132.7377 28.7637 1.0612 0.6543 0.3461 2.7052 64.0842 5.9684 0.5384 144.0705 0.5589 3.4102 0.5988 11.8680 0.3937 2.2948 7.1781 1.6226 4.4850 31.6462 66.1790 0.2700 6.8266 362.9843 0.0648 37.5744 23.6573 18.7928 2.5044 11.2158 21.6207 11.0958 9.6918 0.6364 86.5625 46.1690 120.2460 4.0339 238.0632 26.9859 7.3101 6.8821 10.6185 13.8243 20.2084 0.1632 6.1442 17.7325 22.5388 22.1452 26.6299 33.2720 20.8647 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.19 0.00 0.00 0.18 0.00 0.00 0.01 0.00 0.00 0.37 0.00 0.00 -0.06 0.00 0.00 -0.07 0.00 0.00 -0.14 0.00 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