Gaussian 09 GINC-KIMIK2065 CBGUSER 000264053 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 218.21019999999993 0 1 AuxInfo=1/0/N:10,16,12,13,9,11,7,14,5,15,4,6,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1/rA:29SO1N2C3C3C3C3C3C3CC3C3C3CC3CHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s1s3s7;s4;s5;s6;s9;s11s12;s1;s2s14;s15;s7;s9;s10;s10;s10;s11;s12;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30668.inp" -scrdir="/scratch/" chk=000264053.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 000264053 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 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R30 1 1 2 3 3 4 4 4 5 5 6 7 7 9 9 10 10 10 11 11 12 12 13 14 14 14 15 16 16 16 8 14 15 6 8 5 6 9 7 10 11 8 17 12 18 19 20 21 13 22 13 23 24 15 25 26 16 27 28 29 1.7594 1.8118 1.2092 1.3946 1.3289 1.4429 1.4252 1.4274 1.3781 1.4916 1.4326 1.4273 1.0888 1.3739 1.0896 1.1006 1.0995 1.1006 1.3717 1.0902 1.4249 1.0886 1.09 1.5046 1.1095 1.1095 1.4999 1.1014 1.0979 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 8 6 5 5 6 4 4 7 3 3 4 5 5 8 1 1 3 4 4 12 5 5 5 19 19 20 6 6 13 9 9 13 11 11 12 1 1 1 15 15 25 2 2 14 15 15 15 27 27 28 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 14 8 6 9 9 7 10 10 4 11 11 8 17 17 3 7 7 12 18 18 19 20 21 20 21 21 13 22 22 13 23 23 12 24 24 15 25 26 25 26 26 14 16 16 27 28 29 28 29 29 103.2103 117.5517 118.1386 123.5902 118.2712 119.1261 120.2937 120.5802 121.937 117.9282 120.1348 118.5917 121.5924 119.8159 118.9255 116.4196 124.6549 120.7691 118.9575 120.2733 111.39 112.7054 111.3902 106.7603 107.5264 106.7603 119.7211 118.2603 122.0186 120.5534 120.7714 118.6752 120.5503 120.7371 118.7126 104.3849 111.1496 111.1592 112.8397 112.8533 104.6352 121.0754 123.2218 115.7027 111.0175 111.993 111.9478 107.1975 107.1755 107.2372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 8 8 8 8 8 6 6 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 4 4 4 7 7 7 3 3 4 4 5 5 17 17 4 4 18 18 6 6 22 22 9 9 23 23 1 1 25 25 26 26 2 2 2 14 14 14 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 8 8 14 14 14 6 6 8 8 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 3 7 15 25 26 4 11 1 7 7 10 7 10 3 11 3 11 12 18 12 18 8 17 8 17 19 20 21 19 20 21 13 22 13 22 1 3 1 3 13 23 13 23 12 24 12 24 11 24 11 24 2 16 2 16 2 16 27 28 29 27 28 29 0.0001 -179.9993 179.8901 -58.1801 57.9388 0.0001 -179.9994 179.9998 -0.0009 -0.0006 179.9994 179.9995 -0.0006 0.0006 -179.9998 -179.9994 0.0001 179.9998 -0.0002 -0.0001 179.9998 -0.0001 180.0 179.9999 0.0 60.0282 -179.9975 -60.0231 -119.9718 0.0024 119.9768 179.9995 -0.0002 0.0 -179.9997 -179.9997 0.001 0.0002 -179.9991 0.0 180.0 -179.9999 0.0 -0.0001 179.9998 179.9996 -0.0004 0.0001 -179.9999 -179.9999 0.0002 0.1525 -179.8395 -120.6576 59.3505 120.9817 -59.0103 0.3416 120.1284 -119.3869 -179.6667 -59.8798 60.6049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 174 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= 8001 NPrTT= 40277 LenC2= 7057 LenP2D= 22892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.83D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00697 0.00748 0.00877 0.00907 0.01339 0.01496 0.01644 0.01688 0.01732 0.01772 0.01918 0.01950 0.01983 0.02047 0.02078 0.02100 0.02165 0.02237 0.02274 0.05866 0.06672 0.07023 0.07250 0.07281 0.07371 0.08949 0.13860 0.14360 0.15148 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16010 0.16180 0.16271 0.18192 0.21975 0.22371 0.23315 0.23582 0.24284 0.24702 0.25000 0.25006 0.25060 0.25679 0.26196 0.26796 0.31695 0.32551 0.32657 0.32901 0.33525 0.33620 0.33622 0.33650 0.33838 0.33925 0.34149 0.34787 0.34829 0.34878 0.34936 0.34997 0.36313 0.37616 0.38812 0.39009 0.40214 0.41120 0.41925 0.44770 0.48384 0.48959 0.49874 0.57779 0.93871 RFO step: Lambda=-2.42515384D-07. 1 2 3 0.00183339 0.00000311 0.00000000 0.00000193 0.00000063 0.00000063 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 3.46134 3.55639 2.37604 2.63156 2.52976 2.74059 2.73671 2.70295 2.63563 2.86189 2.70097 2.71560 2.06909 2.64499 2.06970 2.09053 2.08294 2.09053 2.64332 2.06809 2.69942 2.07010 2.07047 2.88146 2.08707 2.08699 2.88384 2.07979 2.09053 2.09065 1.71579 2.05276 2.06039 2.15072 2.07208 2.05911 2.11476 2.10931 2.13860 2.05993 2.08465 2.09302 2.10460 2.08557 2.09611 2.02459 2.16249 2.10908 2.08631 2.08780 1.94317 1.93792 1.94317 1.88371 1.86921 1.88370 2.10315 2.05448 2.12556 2.09801 2.09598 2.08919 2.09940 2.09501 2.08878 1.93681 1.89635 1.89654 1.93860 1.93896 1.85399 2.14176 2.13213 2.00930 1.91471 1.93155 1.93034 1.90984 1.90910 1.86764 -0.00017 3.14152 3.13927 -1.00765 1.00244 -0.00002 3.14156 -3.14144 0.00005 0.00002 -3.14159 -3.14156 0.00002 -0.00001 3.14159 3.14157 -0.00001 3.14158 0.00000 0.00000 -3.14158 0.00000 3.14158 -3.14157 0.00001 1.04224 3.14158 -1.04227 -2.09937 -0.00003 2.09930 -3.14156 0.00003 0.00002 -3.14158 3.14145 -0.00004 -0.00013 3.14156 0.00001 -3.14158 3.14159 0.00000 -0.00001 3.14158 3.14159 0.00000 -0.00001 3.14159 3.14159 -0.00001 0.00537 -3.13855 -2.10617 1.03310 2.11738 -1.02654 0.00691 2.11603 -2.10050 -3.13237 -1.02325 1.04340 -0.00004 0.00006 -0.00002 0.00003 0.00001 0.00001 -0.00003 0.00003 -0.00002 -0.00001 0.00000 0.00007 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00005 0.00004 0.00000 0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00005 -0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00005 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00002 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 0.00000 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 -0.00004 0.00004 -0.00003 0.00004 -0.00003 0.00005 0.00004 0.00004 0.00004 -0.00003 -0.00004 -0.00003 0.00013 0.00007 0.00005 -0.00004 -0.00011 0.00000 0.00006 -0.00007 0.00001 0.00002 -0.00002 -0.00013 0.00000 0.00001 -0.00001 -0.00003 -0.00004 -0.00003 -0.00001 -0.00001 -0.00008 -0.00002 -0.00002 -0.00011 -0.00003 -0.00002 0.00003 -0.00004 -0.00004 -0.00004 -0.00047 -0.00007 0.00002 0.00000 -0.00001 0.00000 0.00004 -0.00004 -0.00004 0.00006 -0.00003 -0.00010 0.00005 0.00006 -0.00022 0.00003 0.00019 0.00002 0.00003 -0.00005 -0.00004 -0.00001 -0.00004 0.00005 0.00001 0.00005 0.00002 0.00002 -0.00004 0.00000 -0.00007 0.00007 0.00000 -0.00007 0.00007 -0.00016 -0.00009 -0.00009 0.00009 0.00011 0.00015 0.00001 -0.00018 0.00018 0.00006 -0.00015 -0.00011 0.00008 0.00008 0.00005 0.00001 0.00000 0.00000 -0.00006 0.00003 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 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00039 0.00034 -0.00022 0.00050 -0.00053 0.00020 0.00029 0.00033 0.00023 -0.00043 -0.00039 -0.00050 -0.00025 0.00072 -0.00034 0.00030 -0.00007 0.00002 -0.00022 0.00023 -0.00007 -0.00016 -0.00007 0.00039 -0.00012 -0.00010 0.00001 0.00006 0.00011 0.00006 -0.00001 -0.00002 0.00018 0.00000 0.00004 0.00001 0.00008 0.00008 -0.00053 0.00014 0.00009 0.00012 0.00096 0.00029 0.00004 0.00002 -0.00006 0.00018 -0.00036 0.00019 -0.00019 -0.00001 0.00020 -0.00008 0.00008 0.00000 0.00046 -0.00022 -0.00024 -0.00003 -0.00007 0.00010 0.00021 0.00028 0.00021 -0.00037 -0.00001 -0.00037 -0.00015 0.00023 -0.00008 -0.00003 0.00016 -0.00012 0.00007 0.00008 -0.00015 -0.00024 -0.00013 -0.00014 0.00049 0.00078 -0.00081 -0.00035 -0.00003 0.00039 -0.00030 0.00076 0.00086 -0.00049 -0.00060 -0.00026 0.00011 0.00006 -0.00016 0.00021 -0.00089 -0.00001 -0.00002 -0.00001 0.00004 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00012 -0.00002 -0.00015 0.00012 -0.00001 -0.00015 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00178 0.00297 -0.00179 0.00297 -0.00160 0.00316 0.00319 0.00288 0.00358 -0.00153 -0.00185 -0.00115 -0.00012 0.00079 -0.00029 0.00026 -0.00018 0.00003 -0.00015 0.00017 -0.00007 -0.00014 -0.00009 0.00026 -0.00012 -0.00010 0.00000 0.00003 0.00007 0.00003 -0.00002 -0.00002 0.00010 -0.00002 0.00002 -0.00009 0.00005 0.00006 -0.00050 0.00009 0.00004 0.00008 0.00049 0.00022 0.00006 0.00002 -0.00008 0.00018 -0.00032 0.00015 -0.00023 0.00005 0.00018 -0.00018 0.00013 0.00006 0.00024 -0.00019 -0.00005 0.00000 -0.00004 0.00004 0.00016 0.00028 0.00016 -0.00032 0.00000 -0.00032 -0.00013 0.00025 -0.00012 -0.00003 0.00008 -0.00005 0.00007 0.00001 -0.00008 -0.00040 -0.00022 -0.00023 0.00058 0.00089 -0.00066 -0.00034 -0.00022 0.00056 -0.00024 0.00061 0.00075 -0.00041 -0.00052 -0.00021 0.00012 0.00006 -0.00016 0.00016 -0.00086 -0.00001 -0.00002 -0.00002 0.00004 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00009 -0.00002 -0.00012 0.00009 -0.00001 -0.00012 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00004 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00217 0.00331 -0.00201 0.00347 -0.00213 0.00335 0.00349 0.00321 0.00381 -0.00196 -0.00224 -0.00164 3.46122 3.55718 2.37576 2.63182 2.52957 2.74062 2.73656 2.70312 2.63557 2.86175 2.70088 2.71587 2.06896 2.64489 2.06970 2.09055 2.08301 2.09056 2.64330 2.06807 2.69952 2.07009 2.07049 2.88137 2.08712 2.08706 2.88334 2.07988 2.09057 2.09074 1.71627 2.05298 2.06045 2.15073 2.07200 2.05929 2.11443 2.10946 2.13838 2.05998 2.08483 2.09283 2.10472 2.08563 2.09635 2.02440 2.16244 2.10907 2.08627 2.08784 1.94333 1.93820 1.94333 1.88339 1.86920 1.88338 2.10302 2.05472 2.12544 2.09798 2.09606 2.08914 2.09946 2.09502 2.08871 1.93641 1.89613 1.89631 1.93919 1.93984 1.85333 2.14142 2.13191 2.00985 1.91447 1.93216 1.93109 1.90943 1.90858 1.86743 -0.00005 3.14158 3.13911 -1.00749 1.00158 -0.00003 3.14154 -3.14146 0.00009 0.00004 -3.14157 -3.14155 0.00002 -0.00003 3.14158 3.14156 -0.00001 3.14158 0.00001 -0.00001 -3.14158 0.00001 -3.14159 -3.14156 0.00002 1.04233 3.14156 -1.04240 -2.09928 -0.00005 2.09918 -3.14155 0.00003 0.00002 -3.14158 3.14147 -0.00008 -0.00011 3.14152 0.00001 -3.14158 3.14159 0.00000 -0.00001 3.14158 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00320 -3.13524 -2.10818 1.03657 2.11525 -1.02319 0.01039 2.11923 -2.09670 -3.13433 -1.02549 1.04176 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000019 0.009082 0.001833 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.522445e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 4 4 4 5 5 6 7 7 9 9 10 10 10 11 11 12 12 13 14 14 14 15 16 16 16 8 14 15 6 8 5 6 9 7 10 11 8 17 12 18 19 20 21 13 22 13 23 24 15 25 26 16 27 28 29 1.8317 1.882 1.2573 1.3926 1.3387 1.4503 1.4482 1.4303 1.3947 1.5144 1.4293 1.437 1.0949 1.3997 1.0952 1.1063 1.1022 1.1063 1.3988 1.0944 1.4285 1.0955 1.0956 1.5248 1.1044 1.1044 1.5261 1.1006 1.1063 1.1063 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 8 6 5 5 6 4 4 7 3 3 4 5 5 8 1 1 3 4 4 12 5 5 5 19 19 20 6 6 13 9 9 13 11 11 12 1 1 1 15 15 25 2 2 14 15 15 15 27 27 28 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 14 8 6 9 9 7 10 10 4 11 11 8 17 17 3 7 7 12 18 18 19 20 21 20 21 21 13 22 22 13 23 23 12 24 24 15 25 26 25 26 26 14 16 16 27 28 29 28 29 29 98.3074 117.6146 118.0515 123.2269 118.7216 117.9785 121.1668 120.8547 122.533 118.0253 119.4417 119.921 120.5845 119.4945 120.0981 116.0006 123.9014 120.8411 119.5367 119.6222 111.3353 111.0347 111.3352 107.9284 107.0976 107.9281 120.5016 117.7127 121.7856 120.2073 120.0908 119.7018 120.2866 120.035 119.6784 110.971 108.6529 108.6635 111.0739 111.0942 106.2258 122.7137 122.162 115.1242 109.705 110.6697 110.6002 109.4258 109.3832 107.0079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 14 14 8 8 8 8 8 6 6 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 4 4 4 7 7 7 3 3 4 4 5 5 17 17 4 4 18 18 6 6 22 22 9 9 23 23 1 1 25 25 26 26 2 2 2 14 14 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 8 8 14 14 14 6 6 8 8 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 3 7 15 25 26 4 11 1 7 7 10 7 10 3 11 3 11 12 18 12 18 8 17 8 17 19 20 21 19 20 21 13 22 13 22 1 3 1 3 13 23 13 23 12 24 12 24 11 24 11 24 2 16 2 16 2 16 27 28 29 27 28 -0.0095 179.996 179.8672 -57.734 57.4359 -0.0013 179.9981 -179.9911 0.0029 0.0014 -179.9997 -179.998 0.0009 -0.0008 179.9998 179.9986 -0.0008 179.9993 0.0001 -0.0001 -179.9993 0.0001 -180.0006 -179.9988 0.0005 59.7158 179.9991 -59.7179 -120.2853 -0.0019 120.281 -179.9982 0.0015 0.0012 -179.9991 179.9919 -0.0024 -0.0074 179.9983 0.0007 -179.9994 179.9999 -0.0002 -0.0006 179.9994 179.9997 -0.0003 -0.0003 179.9996 179.9998 -0.0003 0.3076 -179.8259 -120.6744 59.1921 121.3169 -58.8166 0.3958 121.2393 -120.35 -179.4715 -58.628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.21019999999993 AuxInfo=1/0/N:10,16,12,13,9,11,7,14,5,15,4,6,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1/rA:29SO1N2C3C3C3C3C3C3CC3C3C3CC3CHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s1s3s7;s4;s5;s6;s9;s11s12;s1;s2s14;s15;s7;s9;s10;s10;s10;s11;s12;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.677281 0.000000 2.668972 4.981110 0.000000 4.522144 7.137805 2.465574 0.000000 3.999302 6.674842 2.844822 1.442885 0.000000 3.960901 6.369973 1.394594 1.425240 2.460265 0.000000 2.714256 5.365190 2.441357 2.432404 1.378059 2.786289 0.000000 1.759412 4.391359 1.328942 2.763402 2.412180 2.329268 1.427252 0.000000 5.947463 8.549566 3.743881 1.427375 2.529465 2.448638 3.762306 4.188109 0.000000 5.202233 7.828574 4.336427 2.545228 1.491625 3.833798 2.493087 3.793460 2.986642 0.000000 5.087986 7.241630 2.422571 2.476671 3.779845 1.432631 4.218802 3.627277 2.820599 5.021500 0.000000 6.704823 9.174497 4.200251 2.435500 3.775252 2.806308 4.866968 4.981705 1.373941 4.360461 2.428790 0.000000 6.336801 8.586373 3.677363 2.828514 4.270231 2.425393 5.051992 4.753731 2.430764 5.219451 1.371697 1.424940 0.000000 1.811789 2.367288 2.879573 5.274484 5.205135 4.257901 4.140245 2.799115 6.612290 6.586215 4.949944 7.041788 6.314257 0.000000 2.626937 1.209189 4.366400 6.711650 6.491568 5.753238 5.295515 4.092249 8.076867 7.787243 6.442386 8.543804 7.810141 1.504582 0.000000 4.054339 2.387341 5.330990 7.776866 7.746301 6.654418 6.636996 5.336148 9.071359 9.108805 7.081626 9.357894 8.445366 2.543849 1.499949 0.000000 2.822883 5.261349 3.402160 3.437051 2.157923 3.873590 1.088809 2.183553 4.677729 2.730711 5.305643 5.864535 6.128005 4.520522 5.437944 6.877149 0.000000 6.584682 9.242138 4.631816 2.174977 2.764378 3.434316 4.129476 4.851497 1.089571 2.630050 3.910158 2.141083 3.422024 7.447293 8.873193 9.951555 4.876122 0.000000 5.882198 8.501966 4.849287 2.862786 2.152585 4.196857 3.225166 4.435191 2.969970 1.100559 5.244564 4.282363 5.270263 7.199485 8.428312 9.719609 3.495834 2.426709 0.000000 5.158384 7.656034 4.863878 3.478239 2.167915 4.627971 2.622749 4.045345 4.075114 1.099476 5.919618 5.447169 6.243379 6.735832 7.785279 9.187810 2.394876 3.713432 1.765772 0.000000 5.882239 8.501660 4.849286 2.862755 2.152587 4.196833 3.225197 4.435215 2.969913 1.100559 5.244525 4.282301 5.270210 7.199509 8.427757 9.718331 3.495884 2.426645 1.775380 1.765772 0.000000 5.118018 6.951892 2.616169 3.450716 4.631732 2.172559 4.822588 3.939714 3.910538 5.968711 1.090211 3.432095 2.157744 4.591117 6.022017 6.455260 5.879360 5.000108 6.234339 6.798499 6.234307 0.000000 7.784886 10.263075 5.288174 3.428511 4.670507 3.894611 5.851464 6.053076 2.145487 5.014511 3.399629 1.088582 2.168893 8.123027 9.626167 10.415005 6.807374 2.480162 4.804671 6.113875 4.804603 4.316209 0.000000 7.231720 9.340060 4.564358 3.918095 5.360117 3.423678 6.118474 5.727524 3.403332 6.279070 2.144287 2.170456 1.089993 7.010630 8.477895 8.962027 7.199641 4.302930 6.281730 7.316688 6.281672 2.506846 2.470940 0.000000 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6.744606 5.381619 8.985617 9.230071 6.844677 9.200200 8.220390 2.574850 1.526063 0.000000 2.864235 5.702082 3.416744 3.445537 2.167504 3.879402 1.094914 2.193907 4.690171 2.751845 5.308361 5.899630 6.156840 4.573617 5.678264 7.072996 0.000000 6.696124 9.565585 4.670137 2.188604 2.777172 3.471324 4.155939 4.896310 1.095236 2.664142 3.933318 2.161951 3.443155 7.478844 8.982978 9.912031 4.902174 0.000000 5.987984 8.925640 4.912593 2.903020 2.176336 4.257464 3.266257 4.496369 3.006035 1.106260 5.295755 4.342564 5.331019 7.271238 8.636849 9.827305 3.523328 2.461580 0.000000 5.205031 8.086026 4.889500 3.497231 2.169518 4.654628 2.630779 4.064811 4.103939 1.102243 5.941785 5.501423 6.288872 6.778254 8.000683 9.335148 2.386500 3.756712 1.785906 0.000000 5.987876 8.925523 4.912591 2.903033 2.176335 4.257475 3.266232 4.496341 3.006049 1.106260 5.295772 4.342576 5.331035 7.271197 8.636094 9.825861 3.523291 2.461587 1.779669 1.785904 0.000000 5.193733 6.975090 2.605580 3.463510 4.650435 2.166881 4.818251 3.939181 3.932232 6.017145 1.094386 3.456649 2.183337 4.536023 5.899700 6.147247 5.881299 5.027463 6.288893 6.819739 6.288913 0.000000 7.912054 10.490874 5.331554 3.453779 4.697608 3.940058 5.883583 6.103770 2.167154 5.062819 3.439139 1.095451 2.188889 8.141353 9.655630 10.253111 6.841618 2.490251 4.852866 6.164782 4.852874 4.359549 0.000000 7.339605 9.428570 4.583565 3.947251 5.396633 3.448983 6.142662 5.759093 3.439293 6.347377 2.165923 2.188794 1.095645 6.983981 8.396657 8.665703 7.229756 4.340450 6.354478 7.371990 6.354494 2.523711 2.513739 0.000000 2.468012 3.171931 2.690189 5.103500 5.239190 3.954577 4.313830 2.933287 6.362672 6.682010 4.478589 6.677215 5.856292 1.104429 2.180792 2.848992 4.848383 7.263858 7.148726 6.909352 7.365703 4.032815 7.747201 6.474333 0.000000 2.468133 3.175432 2.685654 5.099424 5.236157 3.949852 4.311636 2.930597 6.358331 6.679359 4.473366 6.672395 5.851162 1.104389 2.181016 2.846480 4.847227 7.259822 7.362544 6.907421 7.146204 4.027455 7.742372 6.469137 1.766656 0.000000 4.974978 2.566623 6.278367 8.757322 8.754557 7.582466 7.617033 6.305327 10.038933 10.132186 7.942690 10.288340 9.320186 3.509266 2.161655 1.100578 7.839193 10.944182 10.745878 10.160112 10.745759 7.246282 11.345541 9.763188 3.842502 3.845287 0.000000 4.583691 3.167593 5.212624 7.675126 7.880114 6.405297 6.904201 5.513978 8.865185 9.326724 6.596060 8.981603 7.937354 2.839596 2.178185 1.106258 7.324867 9.825653 9.815929 9.508249 9.973361 5.833068 10.008802 8.312047 2.667441 3.196334 1.801373 0.000000 4.585337 3.162212 5.222905 7.684299 7.886228 6.416577 6.908521 5.520017 8.875386 9.331535 6.610298 8.994011 7.951614 2.847249 2.177356 1.106325 7.326600 9.834739 9.981134 9.511084 9.818748 5.849315 10.021455 8.327654 3.213837 2.673170 1.800953 1.778691 0.000000 0.9578128 0.2351260 0.1894573 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 187 187 187 187 187 MxSgAt= 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 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= 40277 LenC2= 7022 LenP2D= 22729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.12D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 186 186 186 186 186 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1029.97297005925 -1030.00167816256 -0.028708103315 -1030.22484854604 -0.223170383473 -1030.19424901206 0.030599533977 -1030.28687494118 -0.092625929120 -1030.29193293987 -0.005057998691 -1030.29291725987 -0.000984320003 -1030.29296663853 -0.000049378660 -1030.29298183322 -0.000015194686 -1030.29294947425 0.000032358963 -1030.29294930858 0.000000165679 -1030.29294966019 -0.000000351610 -1030.29294977268 -0.000000112491 -1030.29294980331 -0.000000030629 -1030.29294980440 -0.000000001098 -1030.29294980449 -0.000000000090 -1030.29294980452 -0.000000000029 -1030.29294980 17 1.026944736204e+03 -4.638321821362e+03 1.470831974997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.53482029e-01 -8.52004397e-01 1.34174805e-03 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 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007025405 0.036227903 0.000006368 -0.033976218 0.067599356 -0.000015777 0.009795063 -0.014571841 -0.000010718 0.005013582 0.002244025 0.000000630 0.006542797 0.000801236 0.000000839 -0.013984011 -0.009030747 -0.000001869 -0.004655252 -0.001327870 0.000000289 0.006016663 -0.004758215 -0.000007577 -0.003830721 0.018535362 0.000008413 0.006806901 0.010577842 0.000004787 -0.018779003 0.007411345 0.000004393 0.007419939 -0.015911219 -0.000007388 0.018413839 -0.006755157 -0.000003603 0.010602581 -0.021269304 -0.000011759 0.015985146 -0.062877531 -0.000007484 -0.016317713 -0.008588308 -0.000005123 -0.000773721 0.003479316 0.000000992 0.003256318 0.002268607 0.000000915 0.003530507 -0.000635578 -0.002322720 -0.003361874 0.000695405 0.000000473 0.003530394 -0.000637368 0.002321427 -0.002689318 -0.001007693 -0.000000427 0.004889815 -0.000082906 -0.000000269 0.000503983 -0.004072961 -0.000002016 -0.002242814 0.002287236 0.001093936 -0.002242792 0.002299045 -0.001091140 -0.000018502 0.002991823 -0.000005118 0.003815084 -0.002975051 -0.003857310 0.003774732 -0.002916753 0.003906837 0.067599356 0.013039307 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1030.30739971070 -1030.30740547487 -0.000005764167 -1030.30740532984 0.000000145024 -1030.30740553377 -0.000000203921 -1030.30740554719 -0.000000013426 -1030.30740555051 -0.000000003316 -1030.30740555070 -0.000000000191 -1030.30740555067 0.000000000029 -1030.30740555070 -0.000000000030 -1030.30740555 9 1.026074419470e+03 -4.602433509889e+03 1.453353475068e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 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 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 -88.094177 -18.765315 -13.999955 -10.004009 -9.969838 -9.948089 -9.939499 -9.935611 -9.925719 -9.919164 -9.916147 -9.915978 -9.915034 -9.910155 -9.908395 -9.906759 -7.695152 -5.718388 -5.713137 -5.704647 -0.961687 -0.876040 -0.782014 -0.754098 -0.738194 -0.700688 -0.679242 -0.672545 -0.653318 -0.617946 -0.576869 -0.556513 -0.528748 -0.487489 -0.474955 -0.468014 -0.444238 -0.426980 -0.423880 -0.413849 -0.396362 -0.394501 -0.393194 -0.381694 -0.375672 -0.367615 -0.361508 -0.355003 -0.350376 -0.338395 -0.318821 -0.318477 -0.314197 -0.312334 -0.291491 -0.268574 -0.248897 -0.219966 -0.215994 -0.205631 -0.193883 -0.084458 -0.071069 -0.052179 -0.021267 -0.004118 0.034620 0.035024 0.079694 0.086637 0.101860 0.108177 0.117087 0.123456 0.127034 0.131205 0.138027 0.142587 0.151939 0.159256 0.160624 0.160929 0.169828 0.184630 0.188005 0.203921 0.211849 0.225348 0.229429 0.235064 0.235269 0.246869 0.250874 0.251192 0.268160 0.271043 0.278109 0.290966 0.296613 0.301662 0.307414 0.325533 0.331395 0.334290 0.348520 0.349803 0.357958 0.359605 0.365158 0.372360 0.375524 0.380565 0.393555 0.398518 0.400145 0.413172 0.417184 0.424177 0.437887 0.446917 0.453551 0.472447 0.479993 0.494510 0.504915 0.520997 0.545337 0.551032 0.572195 0.595498 0.604620 0.614815 0.621117 0.626063 0.642439 0.654554 0.674911 0.686336 0.695386 0.737981 0.750348 0.752916 0.784001 0.828119 0.846992 0.867036 0.893045 0.900400 0.926133 0.932507 0.954792 0.969432 0.983627 0.992781 1.003233 1.020716 1.054591 1.059611 1.069588 1.091417 1.098467 1.111382 1.127856 1.160536 1.167407 1.195115 1.203767 1.267682 1.282682 1.344865 1.355707 1.458173 1.496855 1.607679 5.124914 5.152179 5.288990 7.460633 22.283213 22.417520 22.471703 22.534819 22.572500 22.589807 22.603132 22.611421 22.623366 22.678041 22.680194 22.748524 22.774832 31.565981 41.510114 191.719011 121.096020 29.117221 22.045112 15.957356 15.955048 15.953888 15.955508 15.954815 15.952955 15.953411 15.955901 15.954149 15.955776 15.954221 15.954914 15.955637 18.392839 17.452695 17.460976 17.472927 2.642264 1.822600 1.571920 1.608372 1.764738 1.622109 1.630194 1.652073 1.511759 1.703909 1.537126 1.783315 1.502487 1.430749 1.630317 1.450263 1.305359 0.995462 1.275282 1.301865 1.525018 0.931967 1.293592 1.360947 1.031094 1.616488 1.062897 1.688116 1.227343 1.538690 1.289907 1.468430 1.547579 1.592648 1.912708 1.194441 1.281572 1.984517 1.266803 2.275373 1.753545 1.543560 2.031074 1.501438 1.560069 1.974592 1.693298 2.491636 1.149173 1.158533 1.150270 1.190919 1.199596 1.921579 1.169080 1.339569 1.170472 1.211241 1.193239 0.946883 1.180931 0.954839 1.503677 1.565849 1.194061 1.540209 1.397148 1.465302 1.226882 1.164307 1.313069 1.295992 1.160869 1.414100 1.309323 1.515492 1.877450 1.304265 1.489050 1.333579 1.574950 1.816620 1.413965 1.701509 2.145183 2.040035 1.481893 1.176413 1.834502 1.966940 2.411325 2.021082 2.180633 1.533960 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74108 1.22729 0.97864 1.00693 1.08565 0.87529 1.78958 1.79434 1.81051 0.21186 0.21149 0.20927 0.59091 0.64820 0.85047 0.31368 0.47586 0.92214 1.13257 0.85912 0.98103 0.86636 1.28020 1.14091 0.93676 0.37858 0.26973 0.35067 1.15967 0.83035 0.87523 0.76891 1.01668 1.05371 0.87718 0.05248 0.06768 0.30192 1.17432 0.81381 0.75044 0.47566 0.91873 0.90893 0.78958 -0.15318 -0.13446 0.21886 1.17444 0.81391 0.76203 0.36625 0.92377 0.90828 0.73033 -0.09897 -0.18487 0.20621 1.17438 0.81382 0.76476 0.38997 0.85748 0.93998 0.78013 0.16292 -0.02941 0.21725 1.17434 0.81400 0.74922 0.55162 0.91326 0.92984 0.78538 -0.04376 0.19794 0.24311 1.17442 0.81401 0.75503 0.61308 0.87398 0.90215 0.77857 0.04212 0.13637 0.25323 1.17437 0.81400 0.75106 0.56828 0.92070 0.93702 0.75894 0.10089 0.09023 0.25621 1.17418 0.81430 0.72201 0.73773 0.91415 0.89568 0.92726 0.21174 0.19980 0.21657 1.17439 0.81402 0.75511 0.53977 0.93807 0.91960 0.75359 0.05775 0.13939 0.23740 1.17440 0.81412 0.75339 0.53985 0.93625 0.91531 0.75482 0.14109 -0.01478 0.24605 1.17442 0.81414 0.75635 0.53668 0.91674 0.93762 0.74735 -0.02961 0.12148 0.24573 1.17429 0.81413 0.72092 0.80087 0.87645 0.83233 0.95964 0.09004 0.14277 0.28226 1.17469 0.81390 0.79408 0.34541 0.90022 0.88423 0.64552 0.04201 0.01404 0.14821 1.17421 0.81429 0.72826 0.71065 0.93035 0.88195 0.92261 0.22095 0.15955 0.20538 0.51328 0.24048 0.51736 0.24191 0.50662 0.25560 0.51076 0.25270 0.50662 0.25561 0.51318 0.23120 0.51579 0.25562 0.51553 0.25320 0.49988 0.20689 0.49987 0.20708 0.50491 0.23424 0.50331 0.25968 0.50321 0.25936 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 C C C C C C C C C C C C C H H H H H H H H H H H H H 0.256806 -0.195952 -0.003815 0.237309 0.398617 -0.071293 -0.314945 -0.342971 -0.371707 -0.813423 -0.329081 -0.260507 -0.220903 -0.693712 0.237682 -0.748194 0.246241 0.240726 0.237773 0.236541 0.237770 0.255617 0.228592 0.231263 0.293237 0.293046 0.260843 0.237009 0.237430 0.00000 1.39298353e+00 -8.96687000e-01 2.33419679e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5406 -2.2792 0.0059 4.2108 -99.8823 -90.6423 -104.5372 19.2453 -0.0286 -0.0032 -1.5284 7.7116 -6.1833 19.2453 -0.0286 -0.0032 170.6536 -28.2278 -0.1865 41.1034 -89.9286 0.0675 4.8857 -8.9460 -0.0665 0.0729 -5837.6698 -1428.2477 -133.4451 366.1460 0.6583 -19.9130 0.1025 1.1564 -0.1324 -1139.0643 -994.7833 -297.7544 -0.2673 0.3261 21.1880 0 -1030.3074056 5.065E-9 5.133E-5 -1.1363078,5.7334167,-4.5971089,14.3084359,-0.0212386,-0.0023553 C01 [X(C13H13N1O1S1)] 1.3929835 -0.896687 0.0023342 @ 0.000081993 0.000047701 -0.000000887 0.000014174 -0.000004773 0.000112470 0.000009359 0.000003119 -0.000002213 -0.000042507 -0.000022794 0.000000189 -0.000025977 0.000040265 -0.000000007 0.000075289 0.000013221 -0.000001161 0.000082155 0.000027548 -0.000000491 -0.000140365 -0.000049606 0.000006295 0.000027738 -0.000012446 0.000000175 -0.000005476 -0.000057184 -0.000000040 -0.000041392 0.000007516 -0.000000253 0.000007677 0.000019793 0.000000021 -0.000008586 -0.000021709 0.000000125 -0.000056622 -0.000023902 0.000112442 -0.000057737 -0.000027354 -0.000330474 0.000087381 0.000087859 0.000095610 0.000000385 0.000005024 -0.000000607 -0.000002642 0.000002511 -0.000000138 0.000009334 0.000004923 -0.000008733 0.000001214 0.000019676 -0.000000142 0.000009349 0.000004982 0.000008753 -0.000000964 -0.000001364 -0.000000003 0.000000253 -0.000020132 -0.000000098 0.000010364 -0.000008371 0.000000027 -0.000004528 0.000000340 -0.000002514 0.000034395 -0.000007805 -0.000004533 -0.000039173 0.000000966 0.000003352 0.000000003 0.000001781 0.000004081 -0.000025095 -0.000029784 0.000008753 218.21019999999993 AuxInfo=1/0/N:10,16,12,13,9,11,7,14,5,15,4,6,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1/rA:29SO1N2C3C3C3C3C3C3CC3C3C3CC3CHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s1s3s7;s4;s5;s6;s9;s11s12;s1;s2s14;s15;s7;s9;s10;s10;s10;s11;s12;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000264053 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H13NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.21019999999993 0 1 AuxInfo=1/0/N:10,16,12,13,9,11,7,14,5,15,4,6,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1/rA:29SO1N2C3C3C3C3C3C3CC3C3C3CC3CHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s1s3s7;s4;s5;s6;s9;s11s12;s1;s2s14;s15;s7;s9;s10;s10;s10;s11;s12;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31171.inp" -scrdir="/scratch/" chk=000264053-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 000264053 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 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000330 0.000054 0.018890 0.004626 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.093676e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1092.6982705412 194 448 194 61 61 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 0 218.21019999999993 AuxInfo=1/0/N:10,16,12,13,9,11,7,14,5,15,4,6,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1/rA:29SO1N2C3C3C3C3C3C3CC3C3C3CC3CHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s1s3s7;s4;s5;s6;s9;s11s12;s1;s2s14;s15;s7;s9;s10;s10;s10;s11;s12;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.961647 0.000000 2.757965 5.159864 0.000000 4.622058 7.420830 2.491116 0.000000 4.095106 7.045606 2.881058 1.450260 0.000000 4.046038 6.552331 1.392563 1.448206 2.485141 0.000000 2.779899 5.741141 2.450133 2.438515 1.394717 2.786004 0.000000 1.831663 4.674484 1.338689 2.792116 2.451484 2.336562 1.437035 0.000000 6.050633 8.821572 3.770580 1.430341 2.534256 2.476700 3.773416 4.219508 0.000000 5.300478 8.255551 4.395350 2.582663 1.514446 3.888804 2.530878 3.849926 3.019432 0.000000 5.173827 7.344997 2.419195 2.484964 3.794487 1.429290 4.215267 3.633104 2.838128 5.067020 0.000000 6.827361 9.395965 4.236372 2.461225 3.806632 2.844654 4.898285 5.028028 1.399666 4.419062 2.452046 0.000000 6.453575 8.732459 3.705504 2.851658 4.300992 2.455397 5.075588 4.791178 2.451835 5.277831 1.398783 1.428470 0.000000 1.881960 2.445041 2.862819 5.291245 5.250967 4.235696 4.173577 2.809425 6.625571 6.655787 4.914010 7.052611 6.307850 0.000000 2.814401 1.257347 4.387246 6.798911 6.659093 5.759620 5.475921 4.209740 8.146082 8.000885 6.380855 8.569540 7.779387 1.524804 0.000000 4.237282 2.439794 5.241971 7.730780 7.813323 6.519169 6.744606 5.381618 8.985616 9.230071 6.844677 9.200199 8.220390 2.574851 1.526064 0.000000 2.864235 5.702083 3.416744 3.445537 2.167504 3.879401 1.094914 2.193907 4.690171 2.751846 5.308361 5.899630 6.156840 4.573617 5.678264 7.072996 0.000000 6.696124 9.565586 4.670138 2.188604 2.777173 3.471324 4.155939 4.896311 1.095236 2.664142 3.933318 2.161950 3.443155 7.478844 8.982979 9.912031 4.902174 0.000000 5.987983 8.925640 4.912593 2.903020 2.176336 4.257463 3.266256 4.496369 3.006035 1.106259 5.295754 4.342563 5.331018 7.271237 8.636848 9.827305 3.523328 2.461581 0.000000 5.205031 8.086026 4.889500 3.497232 2.169518 4.654628 2.630779 4.064811 4.103939 1.102243 5.941785 5.501423 6.288872 6.778254 8.000684 9.335148 2.386500 3.756712 1.785906 0.000000 5.987875 8.925523 4.912591 2.903033 2.176335 4.257474 3.266231 4.496341 3.006049 1.106260 5.295772 4.342576 5.331034 7.271196 8.636094 9.825860 3.523291 2.461588 1.779669 1.785903 0.000000 5.193732 6.975090 2.605580 3.463509 4.650434 2.166881 4.818251 3.939181 3.932231 6.017145 1.094386 3.456649 2.183337 4.536022 5.899700 6.147247 5.881298 5.027462 6.288892 6.819739 6.288912 0.000000 7.912054 10.490873 5.331554 3.453778 4.697608 3.940058 5.883583 6.103770 2.167153 5.062819 3.439138 1.095451 2.188888 8.141353 9.655630 10.253110 6.841618 2.490251 4.852866 6.164782 4.852874 4.359548 0.000000 7.339604 9.428569 4.583565 3.947251 5.396632 3.448984 6.142662 5.759092 3.439292 6.347377 2.165923 2.188795 1.095645 6.983981 8.396657 8.665703 7.229756 4.340450 6.354478 7.371990 6.354494 2.523711 2.513739 0.000000 2.468012 3.171931 2.690189 5.103500 5.239189 3.954576 4.313830 2.933286 6.362672 6.682010 4.478589 6.677214 5.856292 1.104429 2.180792 2.848993 4.848383 7.263858 7.148725 6.909351 7.365702 4.032814 7.747200 6.474332 0.000000 2.468132 3.175432 2.685654 5.099423 5.236156 3.949851 4.311636 2.930596 6.358331 6.679359 4.473365 6.672395 5.851162 1.104389 2.181017 2.846480 4.847227 7.259822 7.362543 6.907421 7.146204 4.027455 7.742372 6.469137 1.766656 0.000000 4.974978 2.566622 6.278366 8.757322 8.754556 7.582466 7.617032 6.305326 10.038933 10.132186 7.942690 10.288339 9.320186 3.509266 2.161655 1.100578 7.839193 10.944182 10.745877 10.160112 10.745758 7.246282 11.345540 9.763188 3.842502 3.845287 0.000000 4.583691 3.167593 5.212623 7.675126 7.880113 6.405296 6.904201 5.513977 8.865185 9.326724 6.596060 8.981603 7.937354 2.839596 2.178186 1.106258 7.324867 9.825653 9.815928 9.508249 9.973360 5.833068 10.008802 8.312047 2.667441 3.196334 1.801372 0.000000 4.585337 3.162212 5.222905 7.684299 7.886227 6.416576 6.908521 5.520016 8.875386 9.331536 6.610298 8.994011 7.951614 2.847249 2.177356 1.106325 7.326600 9.834739 9.981133 9.511084 9.818747 5.849315 10.021455 8.327653 3.213837 2.673171 1.800953 1.778692 0.000000 C13H13NOS 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 0 218.21019999999993 AuxInfo=1/0/N:10,16,12,13,9,11,7,14,5,15,4,6,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1/rA:29SO1N2C3C3C3C3C3C3CC3C3C3CC3CHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s1s3s7;s4;s5;s6;s9;s11s12;s1;s2s14;s15;s7;s9;s10;s10;s10;s11;s12;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9578129 0.2351260 0.1894573 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= 40277 LenC2= 7022 LenP2D= 22729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.12D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 186 186 186 186 186 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1029.99483100406 -1029.97734415903 0.017486845034 -1030.22015248413 -0.242808325097 -1030.19207029450 0.028082189627 -1030.29269333964 -0.100623045145 -1030.30510168616 -0.012408346520 -1030.30734549017 -0.002243804010 -1030.30743828261 -0.000092792433 -1030.30746910136 -0.000030818751 -1030.30747093685 -0.000001835491 -1030.30741363591 0.000057300936 -1030.30741379496 -0.000000159044 -1030.30741376137 0.000000033588 -1030.30741391137 -0.000000149999 -1030.30741392055 -0.000000009179 -1030.30741392107 -0.000000000520 -1030.30741392111 -0.000000000040 -1030.30741392112 -0.000000000007 -1030.30741392111 0.000000000005 -1030.30741392 19 1.026074382949e+03 -4.602433561872e+03 1.453353494461e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 402653184 MDV= 223620951 LenX= 223620951 LenY= 223582874 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= 18915 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614127. 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= 18915 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= 9.01D-15 1.11D-09 XBig12= 6.22D+02 1.35D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.01D-15 1.11D-09 XBig12= 1.49D+02 2.39D+00. 87 vectors produced by pass 2 Test12= 9.01D-15 1.11D-09 XBig12= 8.93D-01 1.01D-01. 87 vectors produced by pass 3 Test12= 9.01D-15 1.11D-09 XBig12= 4.32D-04 2.16D-03. 68 vectors produced by pass 4 Test12= 9.01D-15 1.11D-09 XBig12= 6.66D-08 3.07D-05. 13 vectors produced by pass 5 Test12= 9.01D-15 1.11D-09 XBig12= 6.87D-12 3.13D-07. 2 vectors produced by pass 6 Test12= 9.01D-15 1.11D-09 XBig12= 9.25D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 431 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.468 -19.608 193.170 -0.024 0.001 77.244 480.507 -80.808 421.236 -0.115 0.007 121.496 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1419.100S Tue Mar 6 03:24:24 2018 -88.09418 -18.76532 -13.99996 -10.00401 -9.96984 -9.94809 -9.93950 -9.93561 -9.92572 -9.91917 -9.91615 -9.91598 -9.91503 -9.91015 -9.90839 -9.90676 -7.69515 -5.71839 -5.71314 -5.70465 -0.96169 -0.87604 -0.78201 -0.75410 -0.73819 -0.70069 -0.67924 -0.67255 -0.65332 -0.61795 -0.57687 -0.55651 -0.52875 -0.48749 -0.47495 -0.46801 -0.44424 -0.42698 -0.42388 -0.41385 -0.39636 -0.39450 -0.39319 -0.38169 -0.37567 -0.36762 -0.36151 -0.35500 -0.35038 -0.33840 -0.31882 -0.31848 -0.31420 -0.31234 -0.29149 -0.26857 -0.24890 -0.21997 -0.21599 -0.20563 -0.19388 -0.08446 -0.07107 -0.05218 -0.02127 -0.00412 0.03462 0.03502 0.07969 0.08664 0.10186 0.10817 0.11709 0.12346 0.12703 0.13121 0.13803 0.14258 0.15194 0.15926 0.16062 0.16093 0.16982 0.18463 0.18800 0.20392 0.21185 0.22534 0.22943 0.23506 0.23526 0.24687 0.25087 0.25119 0.26816 0.27105 0.27810 0.29097 0.29661 0.30166 0.30741 0.32553 0.33139 0.33429 0.34851 0.34980 0.35796 0.35960 0.36516 0.37235 0.37553 0.38057 0.39356 0.39852 0.40013 0.41317 0.41718 0.42418 0.43789 0.44691 0.45355 0.47245 0.48000 0.49451 0.50492 0.52100 0.54533 0.55103 0.57219 0.59549 0.60462 0.61482 0.62111 0.62606 0.64243 0.65455 0.67491 0.68633 0.69539 0.73798 0.75035 0.75292 0.78400 0.82812 0.84699 0.86703 0.89304 0.90040 0.92613 0.93251 0.95479 0.96942 0.98362 0.99278 1.00324 1.02072 1.05459 1.05961 1.06959 1.09142 1.09847 1.11138 1.12786 1.16054 1.16741 1.19512 1.20377 1.26768 1.28268 1.34486 1.35571 1.45817 1.49685 1.60768 5.12492 5.15217 5.28900 7.46064 22.28321 22.41752 22.47170 22.53482 22.57250 22.58981 22.60313 22.61142 22.62336 22.67804 22.68019 22.74852 22.77483 31.56598 41.51011 191.71901 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 C C C C C C C C C C C C C H H H H H H H H H H H H H 0.256800 -0.195949 -0.003817 0.237329 0.398592 -0.071260 -0.314930 -0.343009 -0.371719 -0.813428 -0.329107 -0.260503 -0.220907 -0.693673 0.237674 -0.748202 0.246244 0.240734 0.237780 0.236543 0.237776 0.255622 0.228589 0.231265 0.293230 0.293039 0.260846 0.237010 0.237431 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 S O N C C C C C C C C C C C C C 0.256800 -0.195949 -0.003817 0.237329 0.398592 -0.071260 -0.068686 -0.343009 -0.130985 -0.101329 -0.073484 -0.031914 0.010358 -0.107404 0.237674 -0.012915 0.00000 -1.38182025e+00 9.13727358e-01 2.95447488e-03 2.61467924e+02 -1.96082595e+01 1.93170487e+02 -2.35688616e-02 8.88101166e-04 7.72435019e+01 -70.4105 -3.0495 0.0011 0.0012 0.0013 9.9257 11.6013 25.9438 38.1104 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 -70.4029 25.7000 38.0987 64.7836 88.8848 100.4328 148.6904 166.2137 168.4886 210.7749 211.0889 271.0379 292.6419 342.5886 375.2595 421.5505 453.9181 495.0828 504.1775 520.3835 525.8561 545.9331 564.9074 591.5753 661.2864 717.3186 738.8438 770.2504 789.0020 798.9068 830.6989 843.8764 871.8652 880.2504 882.2461 953.2206 961.5178 984.1307 993.8064 1003.5398 1023.5471 1044.8926 1067.8390 1093.6148 1146.8587 1150.1461 1161.2925 1172.8916 1249.7696 1270.8232 1282.4016 1295.9078 1344.1822 1367.4904 1394.0757 1398.7323 1402.7230 1413.5479 1442.7379 1447.4618 1452.9343 1469.5025 1476.5041 1506.0903 1544.5088 1593.7277 1619.9244 1637.2499 2980.4183 2984.7790 3021.3691 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0.9277 1.6165 2.0850 2.0040 4.2810 3.2514 1.3600 2.4586 1.2555 2.0142 3.5746 1.3145 3.5149 1.3056 1.3302 1.4495 5.5842 9.2026 9.3719 10.0266 12.7517 5.4317 5.4434 5.6939 6.0426 6.0836 6.1559 6.2051 6.3340 6.2586 6.3279 6.3685 6.4266 6.5097 0.0284 1.1977 9.2708 4.4491 2.0856 0.1692 3.1338 6.0263 0.0053 2.3469 1.1008 0.5034 0.0028 0.2115 2.4589 5.8148 0.3034 2.6850 1.4498 0.2979 1.3388 27.3446 1.0388 11.6950 0.0186 0.5705 7.4064 87.7955 0.3718 0.8254 1.7632 3.4736 17.0834 42.0819 4.2218 5.6209 2.2339 9.5820 0.2139 9.2519 5.4786 6.4596 0.5456 46.5588 0.0589 73.8424 57.4908 1.8198 0.0865 2.7714 29.5841 93.8484 24.2190 59.0048 12.2382 49.9686 11.9958 30.9183 28.3131 2.8088 22.6472 15.7866 47.7357 8.5163 91.1914 142.2010 17.7777 94.5437 22.8357 2.6300 14.0403 15.1838 6.7924 6.2480 18.0056 14.4465 0.1387 8.8167 6.4213 27.3379 25.8311 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 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