Gaussian 09 GINC-KIMIK2062 CBGUSER 000137647 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.2254999999999 0 1 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,5,6,2,3,4,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:26S1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s1s2s3;s2;s3;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8436.inp" -scrdir="/scratch/" chk=000137647.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000137647 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 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 2 3 3 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 4 3 4 5 4 6 7 9 8 10 11 17 12 18 13 19 14 20 15 21 16 22 15 23 16 24 25 26 1.5884 1.3522 1.4253 1.4241 1.4253 1.3982 1.395 1.395 1.4185 1.4186 1.3949 1.0868 1.395 1.0882 1.395 1.0868 1.3948 1.0883 1.3947 1.086 1.3947 1.086 1.3949 1.0861 1.395 1.0861 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 2 4 1 1 2 2 7 3 3 8 5 5 11 6 6 12 5 5 13 6 6 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 2 2 3 3 4 4 5 5 5 6 6 6 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 16 16 16 5 5 6 6 2 3 7 9 9 8 10 10 11 17 17 12 18 18 13 19 19 14 20 20 15 21 21 16 22 22 15 23 23 16 24 24 13 25 25 14 26 26 155.8582 142.4577 154.9476 143.3695 151.6891 151.678 119.9412 120.0702 119.9886 121.1969 122.0211 116.7805 120.009 121.1659 118.825 121.6104 120.0007 118.3889 119.9987 121.3794 118.6219 121.6019 120.0479 118.3501 119.9953 120.0077 119.997 119.999 120.0067 119.9943 120.0009 120.0215 119.9776 120.005 120.019 119.976 120.0076 119.9987 119.9937 120.0032 119.9963 120.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 5 3 3 4 4 6 2 2 4 4 2 2 9 9 2 2 7 7 3 3 10 10 3 3 8 8 5 5 17 17 6 6 18 18 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 24 2 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 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 3 4 4 5 5 5 5 4 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 6 1 1 7 9 7 9 1 8 10 8 10 11 17 11 17 13 19 13 19 12 18 12 18 14 20 14 20 15 21 15 21 16 22 16 22 15 23 15 23 16 24 16 24 13 25 13 25 14 26 14 26 11 25 11 25 12 26 12 26 -0.0038 -179.969 0.017 -0.0075 -179.9338 -179.9774 0.0963 -0.0135 0.0037 -179.5358 179.9673 0.4279 -179.9264 0.0573 0.0 179.9837 179.931 -0.056 0.0048 -179.9823 -179.5519 0.343 0.0107 179.9056 179.5528 -0.3455 -0.0059 -179.9043 -0.0047 179.998 -179.9888 0.014 -0.0055 179.9667 -179.9021 0.0701 -0.0047 179.996 179.9826 -0.0166 -0.004 -179.9699 179.896 -0.0699 0.0048 179.9898 -179.998 -0.0129 -0.0048 179.9902 -179.977 0.018 0.0 -179.9851 179.9992 0.0142 0.0095 -179.9855 179.9755 -0.0195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 140 156 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 26 26 26 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= 7260 NPrTT= 36950 LenC2= 6429 LenP2D= 21384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.23D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01754 0.01770 0.01871 0.01885 0.01955 0.01988 0.02021 0.02035 0.02092 0.02109 0.02155 0.02155 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02246 0.12195 0.15544 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16095 0.16354 0.21996 0.22000 0.22023 0.22054 0.22819 0.23539 0.24796 0.25000 0.25000 0.25206 0.35012 0.35067 0.35179 0.35217 0.35262 0.35272 0.35272 0.35277 0.35280 0.35605 0.38587 0.39387 0.40381 0.40995 0.42167 0.42280 0.42480 0.43808 0.44020 0.45600 0.46189 0.46326 0.46471 0.46486 0.46514 0.47963 0.51711 0.54830 RFO step: Lambda=-8.87040794D-07. 1 2 3 0.00193190 0.00000145 0.00000000 0.00000059 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 3.17374 2.64038 2.74397 2.72577 2.74400 2.72643 2.69410 2.69576 2.69386 2.69552 2.66022 2.07045 2.66038 2.07036 2.66185 2.07012 2.66203 2.07002 2.67817 2.06987 2.67815 2.06988 2.67572 2.06945 2.67569 2.06947 2.07038 2.07038 2.65013 2.56418 2.64719 2.56714 2.63963 2.63969 2.13309 2.06528 2.08482 2.13244 2.06546 2.08528 2.09666 2.08717 2.09936 2.09638 2.08742 2.09939 2.09625 2.07288 2.11405 2.09602 2.07321 2.11396 2.09581 2.09574 2.09163 2.09581 2.09584 2.09154 2.09569 2.09382 2.09368 2.09563 2.09393 2.09363 2.09714 2.09209 2.09395 2.09725 2.09203 2.09390 -0.00029 -3.14152 0.00000 0.00006 -3.14156 -3.14140 0.00017 0.00025 0.00102 -3.14066 -3.14117 0.00034 3.14156 0.00000 -0.00001 -3.14157 -3.14158 0.00002 -0.00001 3.14159 3.14143 -0.00006 -0.00008 -3.14157 -3.14148 0.00003 0.00003 3.14154 0.00002 -3.14158 3.14158 -0.00002 0.00008 -3.14150 3.14157 -0.00001 0.00001 -3.14159 -3.14158 0.00000 0.00002 3.14155 -3.14149 0.00004 -0.00002 3.14159 3.14158 0.00001 -0.00003 -3.14156 3.14154 0.00001 0.00000 3.14158 -3.14159 -0.00001 -0.00002 3.14152 -3.14155 -0.00002 -0.00048 -0.00010 -0.00004 0.00005 -0.00006 -0.00014 -0.00003 -0.00001 0.00003 0.00004 0.00009 -0.00001 0.00004 0.00002 0.00001 0.00001 -0.00004 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00006 0.00000 0.00007 0.00000 0.00001 0.00001 -0.00022 0.00022 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00004 -0.00003 0.00006 0.00005 -0.00011 0.00002 0.00006 -0.00009 0.00006 0.00003 -0.00009 0.00004 0.00003 -0.00007 0.00008 -0.00001 -0.00007 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00002 0.00002 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 0.00000 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 -0.00104 -0.00038 -0.00045 -0.00006 -0.00070 -0.00055 -0.00025 -0.00008 0.00000 0.00012 0.00016 -0.00008 0.00002 0.00002 -0.00008 -0.00002 -0.00025 0.00008 -0.00017 -0.00004 -0.00018 -0.00006 0.00007 -0.00005 0.00007 -0.00008 0.00000 0.00004 -0.00098 0.00110 -0.00043 0.00038 -0.00007 0.00000 -0.00008 0.00023 -0.00015 0.00021 0.00034 -0.00055 0.00007 0.00053 -0.00060 0.00030 0.00034 -0.00064 0.00020 0.00032 -0.00051 0.00043 0.00004 -0.00047 0.00003 0.00000 -0.00003 -0.00001 -0.00005 0.00006 -0.00008 0.00012 -0.00004 -0.00011 0.00007 0.00003 -0.00007 0.00000 0.00007 -0.00006 0.00000 0.00006 0.00004 -0.00001 0.00000 -0.00004 -0.00001 -0.00006 -0.00003 -0.00003 -0.00028 -0.00012 -0.00020 -0.00004 0.00001 0.00002 -0.00002 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00028 -0.00015 0.00012 -0.00001 -0.00023 0.00014 -0.00008 0.00004 0.00001 0.00002 0.00000 0.00013 0.00016 -0.00014 -0.00011 0.00001 -0.00001 0.00000 -0.00001 -0.00010 -0.00013 0.00012 0.00009 -0.00003 -0.00001 -0.00001 0.00001 -0.00009 0.00002 -0.00012 -0.00002 0.00001 -0.00001 0.00003 0.00001 0.00008 -0.00003 0.00010 0.00000 -0.00021 0.00014 0.00028 0.00017 0.00037 0.00009 0.00007 0.00005 0.00003 0.00005 0.00008 0.00002 0.00008 0.00000 0.00005 0.00003 0.00007 0.00002 0.00006 0.00004 0.00009 0.00005 0.00010 0.00003 0.00011 0.00005 0.00001 -0.00001 -0.00063 0.00056 0.00010 -0.00011 0.00003 0.00004 0.00011 -0.00001 -0.00010 0.00021 -0.00009 -0.00013 0.00005 0.00009 -0.00014 0.00006 0.00005 -0.00011 0.00008 -0.00003 -0.00004 0.00009 -0.00007 -0.00002 0.00004 -0.00015 0.00011 0.00008 -0.00018 0.00010 0.00001 -0.00004 0.00003 0.00006 -0.00007 0.00001 -0.00007 0.00009 -0.00002 -0.00016 0.00014 0.00002 0.00006 -0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00004 -0.00005 -0.00015 -0.00025 -0.00002 -0.00012 0.00003 -0.00001 0.00004 0.00000 0.00001 0.00001 0.00000 0.00000 0.00026 -0.00021 0.00036 -0.00010 -0.00021 0.00019 -0.00031 0.00009 -0.00007 -0.00002 -0.00003 0.00002 -0.00027 -0.00034 0.00020 0.00013 -0.00002 0.00001 -0.00001 0.00002 0.00017 0.00028 -0.00024 -0.00013 0.00005 0.00001 0.00001 -0.00003 0.00013 -0.00007 0.00020 0.00000 -0.00001 0.00003 -0.00004 0.00000 -0.00008 0.00011 -0.00019 0.00000 -0.00125 -0.00023 -0.00017 0.00010 -0.00033 -0.00046 -0.00018 -0.00003 0.00003 0.00016 0.00023 -0.00006 0.00011 0.00002 -0.00003 0.00001 -0.00018 0.00009 -0.00011 0.00000 -0.00009 -0.00002 0.00016 -0.00002 0.00018 -0.00003 0.00002 0.00003 -0.00161 0.00167 -0.00032 0.00027 -0.00004 0.00003 0.00003 0.00022 -0.00025 0.00043 0.00026 -0.00068 0.00011 0.00062 -0.00074 0.00036 0.00039 -0.00075 0.00027 0.00028 -0.00056 0.00052 -0.00003 -0.00049 0.00006 -0.00015 0.00008 0.00007 -0.00023 0.00015 -0.00007 0.00008 -0.00001 -0.00005 0.00001 0.00004 -0.00014 0.00009 0.00005 -0.00022 0.00014 0.00008 0.00010 -0.00003 -0.00001 -0.00004 -0.00002 -0.00009 -0.00007 -0.00008 -0.00042 -0.00037 -0.00021 -0.00016 0.00004 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00026 0.00007 0.00021 0.00001 -0.00022 -0.00004 -0.00017 0.00001 -0.00003 -0.00001 -0.00001 0.00002 -0.00014 -0.00018 0.00005 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00007 0.00015 -0.00012 -0.00004 0.00002 0.00000 0.00000 -0.00002 0.00004 -0.00005 0.00008 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00009 -0.00009 0.00000 3.17249 2.64014 2.74380 2.72588 2.74367 2.72597 2.69392 2.69573 2.69389 2.69569 2.66045 2.07039 2.66049 2.07038 2.66181 2.07013 2.66185 2.07011 2.67807 2.06987 2.67806 2.06986 2.67588 2.06944 2.67586 2.06943 2.07040 2.07041 2.64852 2.56585 2.64687 2.56741 2.63959 2.63973 2.13312 2.06550 2.08457 2.13287 2.06572 2.08460 2.09677 2.08779 2.09862 2.09674 2.08781 2.09863 2.09653 2.07317 2.11349 2.09654 2.07318 2.11346 2.09588 2.09560 2.09171 2.09588 2.09561 2.09169 2.09562 2.09390 2.09367 2.09558 2.09394 2.09367 2.09700 2.09218 2.09400 2.09702 2.09218 2.09398 -0.00019 -3.14156 -0.00001 0.00002 -3.14158 -3.14149 0.00010 0.00017 0.00060 -3.14102 -3.14138 0.00018 -3.14159 0.00001 0.00001 -3.14157 -3.14159 0.00000 -0.00001 3.14158 -3.14150 0.00001 0.00013 -3.14155 3.14148 0.00000 -0.00014 3.14156 -0.00001 -3.14159 3.14157 -0.00001 -0.00006 3.14151 -3.14157 0.00001 0.00000 -3.14159 -3.14159 0.00001 0.00009 -3.14148 3.14157 0.00000 0.00001 -3.14159 3.14159 -0.00001 0.00001 3.14157 -3.14156 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00002 -3.14158 3.14155 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000481 0.000060 0.007416 0.001932 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.974853e-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 1 2 2 2 3 3 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 4 3 4 5 4 6 7 9 8 10 11 17 12 18 13 19 14 20 15 21 16 22 15 23 16 24 25 26 1.6795 1.3972 1.452 1.4424 1.4521 1.4428 1.4257 1.4265 1.4255 1.4264 1.4077 1.0956 1.4078 1.0956 1.4086 1.0955 1.4087 1.0954 1.4172 1.0953 1.4172 1.0953 1.4159 1.0951 1.4159 1.0951 1.0956 1.0956 -DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 3 4 2 4 1 1 2 2 7 3 3 8 5 5 11 6 6 12 5 5 13 6 6 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 2 2 3 3 4 4 5 5 5 6 6 6 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 16 16 16 5 5 6 6 2 3 7 9 9 8 10 10 11 17 17 12 18 18 13 19 19 14 20 20 15 21 21 16 22 22 15 23 23 16 24 24 13 25 25 14 26 26 151.8413 146.9168 151.673 147.0861 151.2394 151.2433 122.2171 118.3316 119.4513 122.1799 118.3422 119.4778 120.1297 119.5859 120.2844 120.1137 119.6003 120.286 120.1064 118.7673 121.1263 120.0931 118.7861 121.1207 120.0812 120.0773 119.8414 120.0811 120.0827 119.8362 120.074 119.9671 119.959 120.0708 119.9732 119.956 120.1574 119.8679 119.9747 120.1634 119.8648 119.9718 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 3 5 3 3 4 4 6 2 2 4 4 2 2 9 9 2 2 7 7 3 3 10 10 3 3 8 8 5 5 17 17 6 6 18 18 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 2 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 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 3 4 4 5 5 5 5 4 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 6 1 1 7 9 7 9 1 8 10 8 10 11 17 11 17 13 19 13 19 12 18 12 18 14 20 14 20 15 21 15 21 16 22 16 22 15 23 15 23 16 24 16 24 13 25 13 25 14 26 14 26 11 25 11 25 12 26 12 -0.0165 -179.9961 -0.0002 0.0034 -179.998 -179.989 0.0096 0.0146 0.0587 -179.9463 -179.9755 0.0195 -180.0018 0.0 -0.0004 -179.9985 -179.999 0.001 -0.0004 179.9996 -180.0096 -0.0036 -0.0045 -179.9986 180.0066 0.002 0.0018 179.9971 0.001 -179.9993 179.9992 -0.0012 0.0045 180.0056 -180.0015 -0.0004 0.0006 -179.9998 -179.9995 0.0002 0.001 -180.0024 180.0058 0.0023 -0.0009 -180.0 179.9995 0.0003 -0.0017 180.0016 -180.0028 0.0006 0.0001 -180.0008 180.0004 -0.0004 -0.0011 -180.0044 180.0024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.2254999999999 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,5,6,2,3,4,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:26S1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s1s2s3;s2;s3;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.922447 0.000000 2.922392 1.352169 0.000000 1.588378 1.425305 1.425322 0.000000 3.954519 1.424095 2.714921 2.697844 0.000000 3.946478 2.684962 1.398243 2.680542 3.918416 0.000000 5.258311 2.440738 3.417770 3.857591 1.395011 4.286954 0.000000 5.278892 3.418567 2.453988 3.872590 4.310828 1.418523 4.211318 0.000000 4.057912 2.442279 3.790465 3.270769 1.394959 5.116983 2.416046 5.661928 0.000000 4.112878 3.813762 2.463907 3.313026 5.165521 1.418565 5.672962 2.416171 6.240905 0.000000 6.363041 3.717849 4.794464 5.089395 2.416255 5.677095 1.394912 5.509940 2.789896 7.067228 0.000000 6.395395 4.797246 3.734056 5.111385 5.699542 2.456114 5.506985 1.394973 7.056046 2.789954 6.743104 0.000000 5.413436 3.718809 5.066851 4.660335 2.416119 6.327278 2.789672 6.684376 1.394954 7.530721 2.415955 8.057881 0.000000 5.472568 5.086235 3.740392 4.701489 6.370364 2.455927 6.691132 2.789728 7.528370 1.394833 8.065492 2.415996 8.772503 0.000000 6.427652 4.213960 5.475517 5.414747 2.789866 6.561688 2.415830 6.620448 2.416082 7.887210 1.394714 7.922651 1.394885 9.007903 0.000000 6.476256 5.486717 4.233996 5.447855 6.594112 2.835798 6.621403 2.415902 7.880067 2.416146 7.925490 1.394684 9.003617 1.395022 9.023402 0.000000 5.607710 2.685511 3.253854 4.074518 2.167134 3.782932 1.086818 3.400095 3.408692 5.201441 2.142150 4.602291 3.876326 6.055800 3.392672 5.808211 0.000000 5.620500 3.251453 2.698830 4.084249 3.799622 2.177128 3.399974 1.088153 5.193249 3.412904 4.605862 2.138562 6.051699 3.877571 5.808950 3.390890 2.464228 0.000000 3.387111 2.691723 3.927130 3.024274 2.169333 5.320694 3.410101 6.100407 1.086841 6.261403 3.876508 7.485641 2.140005 7.617243 3.391508 8.150889 4.322266 5.802170 0.000000 3.459244 3.962562 2.715825 3.078886 5.381806 2.177768 6.120888 3.413310 6.271619 1.088270 7.505526 3.877896 7.628940 2.138110 8.166910 3.390984 5.818360 4.331272 6.102707 0.000000 7.351803 4.592484 5.527395 6.002520 3.400443 6.228412 2.154177 5.823121 3.875918 7.644400 1.086022 6.928127 3.400086 8.516058 2.153886 8.203873 2.462071 4.814925 4.962510 8.195168 0.000000 7.378866 5.524530 4.606249 6.019443 6.241312 3.436139 5.815091 2.154215 7.630061 3.875968 6.923732 1.086014 8.505263 3.400128 8.197428 2.153823 4.806778 2.455514 8.172930 4.963881 6.938803 0.000000 5.845017 4.594137 5.944136 5.347326 3.400469 7.257992 3.875736 7.706036 2.154397 8.394968 3.399967 9.089156 1.086063 9.679954 2.153867 9.988472 4.962373 7.112754 2.459003 8.395733 4.296724 9.568110 0.000000 5.913903 5.966903 4.615679 5.392963 7.304683 3.436119 7.714157 3.875780 8.394925 2.154251 9.097810 3.399986 9.681754 1.086051 9.994064 2.153964 7.117557 4.963592 8.386766 2.455006 9.579518 4.296746 10.548805 0.000000 7.451118 5.300012 6.556887 6.489147 3.875918 7.619015 3.400046 7.607147 3.400232 8.958088 2.153929 8.875112 2.154029 10.056935 1.086052 10.020042 4.286326 6.743131 4.284513 9.251889 2.480681 9.077619 2.480472 11.054497 0.000000 7.503306 6.567506 5.320072 6.523301 7.649494 3.921880 7.606279 3.400122 8.950359 3.400334 8.876173 2.153901 10.051819 2.154250 10.018747 1.086082 6.740509 4.283234 9.235735 4.283180 9.081989 2.480577 11.048285 2.480702 10.994604 0.000000 0.7829312 0.2762535 0.2042025 -9.93489 -9.92440 -9.92269 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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 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 -88.02736 -9.94955 -9.94901 -9.94872 -9.93644 -9.93489 -9.92440 -9.92269 -9.92237 -9.92164 -9.92070 -9.92001 -9.91960 -9.91860 -9.91837 -9.91782 -7.63225 -5.65482 -5.64965 -5.64189 -0.87013 -0.80676 -0.80109 -0.71822 -0.71144 -0.69843 -0.69662 -0.67886 -0.59931 -0.58611 -0.56854 -0.56427 -0.51597 -0.50929 -0.45673 -0.45478 -0.43732 -0.42738 -0.40877 -0.40870 -0.39426 -0.39371 -0.39049 -0.38614 -0.35417 -0.34413 -0.33639 -0.33272 -0.32428 -0.32136 -0.31106 -0.30050 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0.21334 0.21215 0.84544 0.59821 0.66126 0.92360 0.30269 0.70378 1.17428 0.81363 0.76035 0.39575 0.93817 0.95497 0.73365 -0.08217 -0.01743 0.17580 1.17425 0.81362 0.76096 0.37247 0.94232 0.95834 0.74173 -0.08999 -0.01296 0.17673 1.17431 0.81383 0.75931 0.66706 0.96868 0.94066 0.72522 0.37384 0.01324 0.25803 1.17426 0.81384 0.75819 0.38626 0.91499 0.93647 0.80468 -0.15717 -0.26210 0.20434 1.17427 0.81386 0.75640 0.39924 0.91849 0.92781 0.80215 -0.15580 -0.26452 0.20576 1.17435 0.81393 0.75419 0.54679 0.94589 0.93371 0.74967 0.14605 0.10070 0.23577 1.17438 0.81393 0.75485 0.55316 0.94412 0.92664 0.74374 0.14628 0.10559 0.23862 1.17436 0.81395 0.75489 0.56191 0.92579 0.96487 0.73752 0.03760 0.21083 0.21998 1.17438 0.81395 0.75537 0.56581 0.92067 0.96080 0.73219 0.04551 0.20896 0.22348 1.17437 0.81410 0.75484 0.52098 0.92297 0.95039 0.75548 -0.04708 0.15432 0.23851 1.17437 0.81410 0.75474 0.52038 0.92210 0.94999 0.75790 -0.04716 0.14979 0.23900 1.17437 0.81409 0.75552 0.52196 0.94464 0.93057 0.75233 0.09791 0.00071 0.23888 1.17437 0.81410 0.75542 0.52130 0.94347 0.93024 0.75502 0.09446 -0.00194 0.23929 1.17440 0.81410 0.75857 0.52382 0.94719 0.92943 0.74143 0.11900 0.00088 0.23077 1.17440 0.81410 0.75901 0.52611 0.94741 0.93013 0.73864 0.11769 0.00001 0.23000 0.52031 0.24629 0.52045 0.25176 0.51493 0.20619 0.51530 0.21220 0.51997 0.24370 0.51968 0.24385 0.51924 0.24054 0.51894 0.24088 0.51964 0.23932 0.51970 0.23922 -0.0475 5.3640 0.0075 5.3642 -72.5668 -104.4300 -105.2202 0.0355 -0.0588 -0.0188 21.5055 -10.3576 -11.1479 0.0355 -0.0588 -0.0188 -2.3248 147.7682 -0.0658 -0.7140 34.7693 0.4357 0.0269 18.6631 -0.0060 0.0141 -4118.5157 -1934.6663 -118.5898 1.2047 -1.7333 2.7873 -0.0623 0.1904 0.0930 -1012.4668 -959.8941 -342.0511 0.0068 -0.0867 0.7047 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 0 212.2254999999999 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,5,6,2,3,4,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:26S1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s1s2s3;s2;s3;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.033931 0.000000 3.033971 1.397227 0.000000 1.679473 1.452047 1.452061 0.000000 4.132961 1.442418 2.754363 2.774674 0.000000 4.135660 2.753684 1.442766 2.776236 3.938929 0.000000 5.463022 2.511115 3.477585 3.960478 1.425654 4.281521 0.000000 5.464331 3.474668 2.510863 3.960459 4.279370 1.425530 4.135618 0.000000 4.252138 2.463451 3.859839 3.368036 1.426535 5.189073 2.463211 5.673844 0.000000 4.257895 3.860284 2.463780 3.371341 5.189641 1.426409 5.676117 2.463328 6.320147 0.000000 6.581735 3.789533 4.866416 5.204045 2.455398 5.681948 1.407727 5.434960 2.833787 7.082035 0.000000 6.584575 4.863818 3.789433 5.204853 5.679742 2.455169 5.434423 1.407814 7.079792 2.833874 6.662621 0.000000 5.621504 3.759012 5.146471 4.770947 2.456621 6.392369 2.834156 6.677541 1.408589 7.607174 2.455529 8.057726 0.000000 5.627954 5.146328 3.759326 4.774209 6.392306 2.456431 6.679018 2.834305 7.606782 1.408685 8.059311 2.455579 8.841861 0.000000 6.649998 4.275572 5.557981 5.535065 2.833709 6.600317 2.447488 6.579468 2.447017 7.937445 1.417228 7.880138 1.415929 9.042182 0.000000 6.654919 5.556451 4.275605 5.537148 6.598978 2.833381 6.579670 2.447551 7.935961 2.447047 7.880660 1.417216 9.041205 1.415912 9.019299 0.000000 5.779625 2.748647 3.285440 4.147983 2.185248 3.726131 1.095635 3.279402 3.454872 5.152514 2.176627 4.486065 3.929778 5.989659 3.442633 5.717129 0.000000 5.778937 3.281352 2.748229 4.146558 3.722883 2.185252 3.278415 1.095586 5.149384 3.454949 4.486029 2.176683 5.987505 3.929878 5.716354 3.442653 2.309421 0.000000 3.534873 2.656341 3.953837 3.070065 2.176961 5.378259 3.448890 6.105722 1.095461 6.325841 3.929079 7.506141 2.186194 7.686546 3.447446 8.201798 4.350142 5.752194 0.000000 3.542551 3.955807 2.656949 3.074703 5.380040 2.177011 6.108925 3.448995 6.326947 1.095408 7.509162 3.929115 7.687853 2.186178 8.204089 3.447391 5.756134 4.350236 6.142783 0.000000 7.578167 4.680929 5.607707 6.125464 3.449255 6.224726 2.174157 5.736546 3.929090 7.649383 1.095327 6.825811 3.446159 8.492698 2.180174 8.136522 2.509191 4.694030 5.024405 8.192579 0.000000 7.580394 5.604559 4.680826 6.125786 6.221869 3.449109 5.735111 2.174299 7.646619 3.929183 6.825057 1.095334 8.490601 3.446157 8.135401 2.180112 4.692900 2.509373 8.189170 5.024447 6.812153 0.000000 6.053843 4.635448 6.032482 5.463332 3.449591 7.342575 3.929251 7.716305 2.173569 8.493635 3.446966 9.106951 1.095108 9.773080 2.180089 10.047412 5.024879 7.061754 2.521893 8.478936 4.349080 9.568667 0.000000 6.061802 6.033012 4.635917 5.467371 7.343016 3.449480 7.718086 3.929407 8.493777 2.173728 9.108774 3.446981 9.773501 1.095115 10.048696 2.180048 7.064108 5.024986 8.478241 2.521977 9.570903 4.349005 10.667204 0.000000 7.682978 5.371128 6.648661 6.619148 3.929308 7.662149 3.438261 7.565833 3.438726 9.013841 2.180685 8.827513 2.180665 10.093115 1.095600 10.012786 4.345816 6.651861 4.354202 9.297442 2.507876 9.005338 2.510185 11.111574 0.000000 7.688380 6.647043 5.371159 6.621359 7.660602 3.928977 7.565646 3.438308 9.012219 3.438753 8.827653 2.180638 10.091950 2.180616 10.012501 1.095597 6.652106 4.345821 9.295105 4.354134 9.006015 2.507727 11.110148 2.510073 10.982305 0.000000 0.7123292 0.2755919 0.1987124 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= 181 181 181 181 181 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7260 NPrTT= 36950 LenC2= 6406 LenP2D= 21234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 8.17D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 180 180 180 180 180 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -974.522458341186 -974.587933253167 -0.065474911981 -974.683809861601 -0.095876608434 -974.689852577949 -0.006042716348 -974.700829593683 -0.010977015733 -974.701525265164 -0.000695671481 -974.701570470352 -0.000045205189 -974.701596664683 -0.000026194330 -974.701692558748 -0.000095894065 -974.701692588897 -0.000000030149 -974.701692707722 -0.000000118825 -974.701692795296 -0.000000087574 -974.701692816437 -0.000000021141 -974.701692817372 -0.000000000936 -974.701692817444 -0.000000000072 -974.701692817449 -0.000000000005 -974.701692817 16 9.717223302063e+02 -4.274127230195e+03 1.332982549097e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 402653184 MDV= 244702034 LenX= 244702034 LenY= 244666249 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.86769846e-02 2.11036124e+00 2.93585055e-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 16 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.000685707 -0.073721384 0.000073234 0.039433862 -0.002752611 0.000098398 -0.025008093 -0.007355839 -0.000353226 0.000256949 0.040813478 0.000010047 -0.018946858 0.003528610 -0.000118329 -0.027042142 0.024398510 0.000482396 0.001909101 0.021005785 -0.000010775 0.007221997 0.006234903 -0.000044572 0.013436098 -0.017026009 0.000036806 0.004742241 -0.014798792 -0.000051520 -0.004223392 0.012088183 0.000019389 0.005178290 0.008446668 -0.000120760 0.006321930 -0.007987310 0.000025836 -0.003161058 -0.006249331 -0.000039054 0.012932352 0.005185372 -0.000005126 -0.013267614 0.005198260 0.000023935 -0.006582584 0.001233629 -0.000002582 0.006327146 0.001654930 -0.000061468 -0.005261177 -0.005335042 0.000002289 0.004356696 -0.005264540 -0.000035194 0.000770058 0.006430457 -0.000006098 -0.000319928 0.006345475 -0.000010892 0.004826298 -0.003765339 0.000000369 -0.004502199 -0.004032493 0.000028260 0.005981790 0.002849483 0.000009089 -0.006065468 0.002874947 0.000049548 0.073721384 0.013174048 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -974.718877547920 -974.718916875767 -0.000039327847 -974.718908174978 0.000008700790 -974.718917811637 -0.000009636660 -974.718920699998 -0.000002888361 -974.718920816992 -0.000000116994 -974.718920716441 0.000000100551 -974.718920859862 -0.000000143420 -974.718920862535 -0.000000002673 -974.718920862721 -0.000000000186 -974.718920862746 -0.000000000025 -974.718920862733 0.000000000014 -974.718920863 12 9.705955219650e+02 -4.238461883205e+03 1.315771059292e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 402653184 MDV= 244702034 LenX= 244702034 LenY= 244666249 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= 17766 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 0.74104 1.22736 0.97778 1.00822 1.07414 0.84801 1.81003 1.78852 1.79714 0.20992 0.21359 0.21235 0.83813 0.55900 0.66321 0.95075 0.33459 0.74395 1.17438 0.81369 0.76001 0.45724 0.92086 0.94086 0.71954 -0.08995 -0.01672 0.18744 1.17438 0.81368 0.76003 0.45771 0.92042 0.94098 0.71955 -0.09054 -0.01713 0.18734 1.17452 0.81384 0.75400 0.74003 0.92299 0.91142 0.70287 0.32388 -0.01011 0.25687 1.17433 0.81390 0.75445 0.43906 0.90126 0.92013 0.79701 -0.16262 -0.26496 0.21200 1.17433 0.81390 0.75447 0.43900 0.90119 0.92020 0.79697 -0.16214 -0.26546 0.21200 1.17440 0.81396 0.75381 0.56440 0.93975 0.91785 0.74559 0.13956 0.09785 0.24037 1.17440 0.81396 0.75380 0.56446 0.93973 0.91790 0.74564 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AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,5,6,2,3,4,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:26S1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s1s2s3;s2;s3;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000137647 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C15H10S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.2254999999999 0 1 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,5,6,2,3,4,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:26S1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s1s2s3;s2;s3;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18985.inp" -scrdir="/scratch/" chk=000137647-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 000137647 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 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000482 0.000099 0.008702 0.002898 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.298614e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 977.3763605207 188 436 188 58 58 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 26 26 26 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 0 212.2254999999999 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,5,6,2,3,4,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:26S1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s1s2s3;s2;s3;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.033931 0.000000 3.033971 1.397226 0.000000 1.679474 1.452046 1.452061 0.000000 4.132961 1.442418 2.754363 2.774673 0.000000 4.135660 2.753684 1.442766 2.776236 3.938929 0.000000 5.463022 2.511116 3.477586 3.960478 1.425654 4.281522 0.000000 5.464331 3.474668 2.510863 3.960460 4.279370 1.425531 4.135619 0.000000 4.252138 2.463451 3.859839 3.368035 1.426535 5.189073 2.463211 5.673844 0.000000 4.257895 3.860284 2.463780 3.371342 5.189641 1.426409 5.676118 2.463328 6.320147 0.000000 6.581735 3.789533 4.866416 5.204044 2.455398 5.681948 1.407726 5.434960 2.833787 7.082034 0.000000 6.584575 4.863818 3.789433 5.204853 5.679742 2.455169 5.434424 1.407814 7.079792 2.833874 6.662621 0.000000 5.621505 3.759013 5.146471 4.770947 2.456621 6.392369 2.834156 6.677542 1.408590 7.607175 2.455530 8.057726 0.000000 5.627955 5.146327 3.759326 4.774210 6.392305 2.456430 6.679018 2.834305 7.606782 1.408685 8.059310 2.455578 8.841861 0.000000 6.649998 4.275573 5.557981 5.535064 2.833709 6.600317 2.447488 6.579468 2.447018 7.937445 1.417229 7.880139 1.415929 9.042182 0.000000 6.654919 5.556451 4.275606 5.537149 6.598979 2.833381 6.579671 2.447552 7.935962 2.447048 7.880660 1.417216 9.041205 1.415912 9.019299 0.000000 5.779625 2.748647 3.285440 4.147983 2.185248 3.726131 1.095636 3.279402 3.454873 5.152514 2.176627 4.486065 3.929779 5.989659 3.442633 5.717129 0.000000 5.778937 3.281352 2.748228 4.146558 3.722883 2.185252 3.278416 1.095586 5.149384 3.454949 4.486029 2.176683 5.987505 3.929878 5.716354 3.442653 2.309421 0.000000 3.534873 2.656341 3.953836 3.070064 2.176961 5.378259 3.448889 6.105722 1.095460 6.325841 3.929079 7.506141 2.186194 7.686546 3.447446 8.201798 4.350142 5.752194 0.000000 3.542551 3.955806 2.656949 3.074704 5.380040 2.177010 6.108925 3.448995 6.326947 1.095407 7.509162 3.929114 7.687854 2.186178 8.204089 3.447391 5.756134 4.350236 6.142783 0.000000 7.578168 4.680929 5.607707 6.125464 3.449256 6.224727 2.174157 5.736546 3.929091 7.649384 1.095328 6.825811 3.446160 8.492698 2.180175 8.136523 2.509191 4.694031 5.024405 8.192580 0.000000 7.580394 5.604559 4.680826 6.125786 6.221869 3.449109 5.735112 2.174299 7.646618 3.929183 6.825056 1.095334 8.490602 3.446157 8.135400 2.180112 4.692900 2.509372 8.189169 5.024446 6.812153 0.000000 6.053843 4.635448 6.032482 5.463331 3.449591 7.342575 3.929251 7.716304 2.173570 8.493635 3.446966 9.106951 1.095107 9.773080 2.180089 10.047412 5.024879 7.061754 2.521893 8.478937 4.349080 9.568667 0.000000 6.061803 6.033012 4.635918 5.467372 7.343016 3.449480 7.718087 3.929408 8.493777 2.173729 9.108774 3.446981 9.773502 1.095116 10.048697 2.180048 7.064108 5.024987 8.478242 2.521977 9.570903 4.349005 10.667204 0.000000 7.682978 5.371128 6.648661 6.619147 3.929309 7.662149 3.438260 7.565833 3.438727 9.013841 2.180685 8.827513 2.180665 10.093114 1.095600 10.012786 4.345816 6.651861 4.354203 9.297442 2.507875 9.005338 2.510185 11.111574 0.000000 7.688380 6.647042 5.371159 6.621359 7.660601 3.928977 7.565646 3.438307 9.012218 3.438753 8.827652 2.180638 10.091950 2.180616 10.012501 1.095597 6.652106 4.345821 9.295104 4.354134 9.006015 2.507727 11.110148 2.510073 10.982305 0.000000 C15H10S 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 0 212.2254999999999 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,5,6,2,3,4,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:26S1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s1s2s3;s2;s3;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7123291 0.2755919 0.1987124 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= 7260 NPrTT= 36950 LenC2= 6406 LenP2D= 21234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 8.17D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 180 180 180 180 180 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -974.561818654266 -974.614327399464 -0.052508745198 -974.692451854065 -0.078124454601 -974.686768564093 0.005683289972 -974.711127463208 -0.024358899115 -974.718725560575 -0.007598097367 -974.718870098015 -0.000144537441 -974.718914933458 -0.000044835442 -974.718918026610 -0.000003093152 -974.718920715122 -0.000002688512 -974.718920818879 -0.000000103757 -974.718920802564 0.000000016315 -974.718920878781 -0.000000076218 -974.718920888222 -0.000000009441 -974.718920888639 -0.000000000417 -974.718920888730 -0.000000000091 -974.718920888711 0.000000000018 -974.718920889 17 9.705955224995e+02 -4.238461832246e+03 1.315771028338e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 402653184 MDV= 244701726 LenX= 244701726 LenY= 244665941 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= 17766 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207703. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.31D-15 1.23D-09 XBig12= 1.16D+03 2.63D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.31D-15 1.23D-09 XBig12= 1.36D+02 2.79D+00. 78 vectors produced by pass 2 Test12= 9.31D-15 1.23D-09 XBig12= 1.89D+00 2.74D-01. 78 vectors produced by pass 3 Test12= 9.31D-15 1.23D-09 XBig12= 2.58D-03 1.04D-02. 65 vectors produced by pass 4 Test12= 9.31D-15 1.23D-09 XBig12= 6.00D-07 1.00D-04. 17 vectors produced by pass 5 Test12= 9.31D-15 1.23D-09 XBig12= 1.16D-10 1.61D-06. 2 vectors produced by pass 6 Test12= 9.31D-15 1.23D-09 XBig12= 1.08D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 396 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.138 -0.007 228.409 0.007 0.010 66.677 626.722 -0.032 525.339 0.020 0.035 99.454 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1228.400S 2017-07-11T22:06:58.000+02:00 -88.03161 -9.96437 -9.95908 -9.95872 -9.94409 -9.94407 -9.93168 -9.93167 -9.92975 -9.92974 -9.92777 -9.92775 -9.92630 -9.92627 -9.92526 -9.92524 -7.63298 -5.65655 -5.65028 -5.64301 -0.85429 -0.79929 -0.79506 -0.71280 -0.70572 -0.69664 -0.69604 -0.65301 -0.59546 -0.58327 -0.56797 -0.56417 -0.51197 -0.50597 -0.45732 -0.45573 -0.43490 -0.42499 -0.40980 -0.40831 -0.39524 -0.39262 -0.38550 -0.38430 -0.35044 -0.34666 -0.33519 -0.33165 -0.32622 -0.32266 -0.31364 -0.29461 -0.26367 -0.24983 -0.24754 -0.24684 -0.19483 -0.15975 -0.11193 -0.07239 -0.05840 -0.05579 -0.01135 0.00807 0.05789 0.07573 0.08461 0.08489 0.10152 0.10668 0.10966 0.11336 0.11791 0.12182 0.12931 0.13888 0.14573 0.16035 0.17263 0.18296 0.18854 0.19138 0.19581 0.21115 0.21803 0.22531 0.23764 0.23857 0.24813 0.25599 0.26258 0.27326 0.28311 0.29598 0.29606 0.31198 0.32655 0.33005 0.33688 0.33981 0.34053 0.34473 0.35585 0.35717 0.36527 0.37629 0.37886 0.38224 0.38746 0.39162 0.39383 0.40257 0.40844 0.41441 0.42118 0.42465 0.42674 0.44713 0.47133 0.47242 0.47537 0.50168 0.50193 0.50718 0.51308 0.53266 0.57982 0.58147 0.59740 0.60375 0.60928 0.61372 0.63437 0.64975 0.66221 0.66794 0.68533 0.69000 0.69539 0.71561 0.74925 0.80966 0.84436 0.85110 0.89347 0.89780 0.90846 0.91278 0.91994 0.93735 0.94215 1.00050 1.01268 1.04253 1.06450 1.06549 1.08965 1.11484 1.11497 1.15445 1.19143 1.21801 1.26638 1.27312 1.28108 1.41768 1.44749 1.51916 5.14548 5.16679 5.21359 7.49816 22.22323 22.39524 22.43323 22.53158 22.53779 22.55185 22.55329 22.61504 22.62106 22.65753 22.66939 22.67170 22.75401 22.75407 22.78188 191.75153 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 S C C C C C C C C C C C C C C C H H H H H H H H H H 0.002294 0.132672 0.133583 -0.590316 0.415435 0.415531 -0.387531 -0.387663 -0.383205 -0.383229 -0.229382 -0.229356 -0.226449 -0.226454 -0.231529 -0.231533 0.224746 0.224814 0.273854 0.273720 0.232867 0.232864 0.236305 0.236289 0.235841 0.235834 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 C C C C C C C C C C C C C C C 0.002294 0.132672 0.133583 -0.590316 0.415435 0.415531 -0.162785 -0.162849 -0.109351 -0.109509 0.003485 0.003508 0.009856 0.009835 0.004312 0.004300 0.00000 2.25749566e-03 -2.31794911e+00 1.79708671e-04 3.21138196e+02 -6.63555401e-03 2.28409000e+02 7.21910303e-03 1.00351421e-02 6.66768698e+01 -7.4961 -0.0021 0.0001 0.0004 3.9444 9.6210 40.8519 41.0996 55.5677 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.8487 41.0783 55.5677 75.0010 80.6162 136.9444 213.0867 243.3591 257.2509 336.6359 400.4906 403.8071 416.0272 446.5330 476.9269 583.6775 608.3573 609.3278 622.4963 654.5952 662.9261 695.3538 696.6779 751.0516 764.8635 781.2299 792.3470 854.1811 858.0550 937.9569 940.1751 986.6159 987.3519 988.3053 988.9608 1007.6323 1007.8078 1010.5099 1021.0796 1038.4190 1082.4094 1086.1164 1128.2482 1175.8277 1176.6100 1186.6204 1190.3987 1314.8533 1318.5386 1349.4592 1361.9163 1381.6606 1385.0608 1438.1563 1442.1849 1471.2606 1492.2338 1576.2357 1577.9548 1603.1004 1609.0395 1801.0085 3130.6091 3131.4814 3138.3660 3140.0335 3148.8241 3150.0313 3158.8367 3159.7708 3171.1630 3171.6836 3.7107 4.1533 5.4370 6.7002 10.3494 4.7475 5.3533 5.9040 5.8442 7.7996 2.9879 2.8074 3.5586 4.2085 8.7396 5.6347 6.5019 6.5931 4.3630 7.9863 8.8659 1.6278 1.7071 6.8976 8.3549 1.8392 2.0336 1.2580 1.2496 1.4589 1.4263 6.2095 1.3890 6.1745 1.3887 1.3415 1.3399 4.7657 2.4590 2.2900 1.6944 1.6065 3.1278 1.0608 1.0579 1.1154 1.1292 1.5450 1.3668 3.6420 3.8465 7.2187 10.1692 2.3276 2.4351 2.1008 2.7320 5.7624 5.7359 5.8327 5.9444 11.9280 1.0853 1.0851 1.0882 1.0878 1.0927 1.0925 1.0973 1.0971 1.1017 1.1016 0.0036 0.0041 0.0099 0.0222 0.0396 0.0525 0.1432 0.2060 0.2279 0.5208 0.2824 0.2697 0.3629 0.4944 1.1712 1.1310 1.4178 1.4422 0.9961 2.0162 2.2956 0.4637 0.4882 2.2924 2.8798 0.6614 0.7522 0.5408 0.5421 0.7562 0.7428 3.5613 0.7978 3.5533 0.8002 0.8025 0.8018 2.8672 1.5105 1.4549 1.1696 1.1166 2.3458 0.8641 0.8629 0.9254 0.9428 1.5737 1.4000 3.9076 4.2036 8.1191 11.4941 2.8365 2.9840 2.6793 3.5843 8.4352 8.4148 8.8317 9.0676 22.7955 6.2668 6.2692 6.3150 6.3194 6.3834 6.3873 6.4510 6.4536 6.5276 6.5293 0.0709 0.6426 0.3535 0.0355 1.2233 0.0000 0.0822 0.0114 0.2192 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