Gaussian 09 GINC-KIMIK2072 CBGUSER 000257471 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 258.1863999999998 0 1 AuxInfo=1/0/N:12,9,16,17,14,8,11,13,15,10,18,7,4,5,6,2,3,1/E:(16,17)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:33SO1O1OOO1NCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s7;s7;s1;s4s8;s9;s10;s10;s13;s14;s15s16;s5s6s15;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s14;s16;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1275.inp" -scrdir="/scratch/" chk=000257471.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 000257471 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 4 4 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 2 3 7 10 11 32 18 33 18 8 9 11 19 20 12 21 22 13 14 23 24 25 26 27 15 28 16 29 17 18 17 30 31 1.445 1.4542 1.7226 1.7421 1.4325 0.9759 1.3804 0.9963 1.2095 1.482 1.4913 1.541 1.1164 1.1155 1.5242 1.1137 1.1185 1.3939 1.3998 1.1039 1.1149 1.0972 1.1033 1.0959 1.4062 1.0991 1.3985 1.0995 1.4054 1.4755 1.3964 1.0902 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 2 3 3 7 11 18 1 1 8 7 7 7 11 11 19 7 7 7 12 12 21 1 1 13 4 4 4 8 8 23 9 9 9 25 25 26 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 5 5 6 1 1 1 1 1 1 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 7 10 7 10 10 32 33 8 9 9 11 19 20 19 20 20 12 21 22 21 22 22 13 14 14 8 23 24 23 24 24 25 26 27 26 27 27 15 28 28 16 29 29 17 18 18 17 30 30 16 31 31 6 15 15 119.7673 107.4294 109.5723 109.8376 106.9173 101.8638 110.9524 112.0489 116.7407 116.0998 116.2232 116.9411 107.9637 107.4006 108.8492 109.4293 105.6779 115.2661 107.9354 106.8404 109.9589 109.831 106.6213 120.5971 119.0652 120.3219 111.5122 109.0531 102.863 111.2495 113.2276 108.5506 112.5185 111.9269 110.9581 107.3979 106.7208 107.0029 119.4864 121.2499 119.2636 120.2175 119.8671 119.9154 120.2344 118.4101 121.3554 119.9435 120.0138 120.0421 119.7938 119.4844 120.7218 119.3048 111.424 129.2705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2 2 3 3 10 10 2 2 3 3 7 7 32 32 32 33 33 1 1 1 9 9 9 1 1 1 8 8 8 7 7 7 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 1 1 14 14 1 1 13 13 10 10 28 28 10 10 29 29 13 13 18 18 13 13 17 17 14 14 30 30 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 18 18 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 8 9 8 9 8 9 13 14 13 14 13 14 8 23 24 6 15 11 19 20 11 19 20 12 21 22 12 21 22 4 23 24 4 23 24 4 23 24 25 26 27 25 26 27 25 26 27 15 28 15 28 16 29 16 29 17 18 17 18 17 30 17 30 16 31 16 31 5 6 5 6 15 31 15 31 167.8421 24.9223 36.0478 -106.872 -77.0242 140.056 57.0915 -121.4697 -171.6928 9.746 -56.4571 124.9817 -63.899 59.3497 174.444 -0.6234 179.6555 -64.5864 172.3369 58.8018 78.2875 -44.7892 -158.3242 67.9983 -168.6689 -54.3322 -75.1157 48.2171 162.5538 -91.9795 146.0313 23.4599 30.6408 -91.3484 146.0802 145.6778 23.6886 -98.8828 -61.7921 59.2599 178.7148 175.9534 -62.9946 56.4603 58.9222 179.9742 -60.5709 -179.0274 1.1139 -0.4843 179.657 178.757 -1.2701 0.1918 -179.8354 0.6159 -179.4826 -179.5227 0.3789 -0.0258 -179.7366 -179.9986 0.2906 -0.4535 179.5235 179.6479 -0.3751 -177.1131 3.2011 2.7872 -176.8986 0.157 -179.8197 179.8677 -0.109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 198 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51143 LenC2= 9009 LenP2D= 28788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.12D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00309 0.00453 0.00698 0.00761 0.01055 0.01090 0.01260 0.01617 0.01734 0.01764 0.01950 0.02026 0.02074 0.02080 0.02094 0.02115 0.02123 0.02125 0.03529 0.04306 0.04983 0.05165 0.05538 0.05596 0.05949 0.05964 0.06332 0.10286 0.10393 0.10531 0.10942 0.12183 0.12392 0.13363 0.13447 0.14221 0.15699 0.15898 0.15986 0.16000 0.16000 0.16011 0.16037 0.16057 0.16342 0.17161 0.19543 0.20717 0.21513 0.21994 0.22332 0.22852 0.23496 0.23619 0.24857 0.24970 0.25070 0.25136 0.25673 0.26897 0.28141 0.30213 0.31209 0.31750 0.32002 0.32152 0.32273 0.32540 0.33257 0.33485 0.33748 0.33788 0.33908 0.34093 0.34177 0.34266 0.34785 0.35016 0.41328 0.41735 0.41856 0.43979 0.44848 0.45504 0.45894 0.46677 0.48442 0.48794 0.52138 0.55220 0.95893 0.99002 RFO step: Lambda=-3.88739548D-07. 1 2 3 0.00187268 0.00000187 0.00000000 0.00000114 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3.07376 3.09980 3.53529 3.58247 2.78049 1.87168 2.65026 1.87957 2.36744 2.80369 2.82614 2.92770 2.09854 2.09555 2.91832 2.09363 2.08642 2.64443 2.65447 2.10066 2.07969 2.08642 2.08032 2.09060 2.68012 2.06859 2.67478 2.07038 2.68354 2.81644 2.66612 2.06818 2.06608 2.11291 1.84429 1.90101 1.97675 1.84253 1.75207 1.90809 1.90203 1.95290 1.95563 2.12608 2.09670 1.84231 1.86287 1.90966 1.88745 1.85033 2.06252 1.81743 1.85488 1.92639 1.91395 1.87886 2.07045 2.04968 2.16155 1.98030 1.92607 1.84747 1.88831 1.92851 1.89158 1.93079 1.94759 1.89805 1.92143 1.87393 1.88993 2.05154 2.13461 2.09702 2.05671 2.08954 2.13674 2.09911 2.05446 2.12962 2.09791 2.08944 2.09582 2.09947 2.07540 2.10829 2.13026 1.95989 2.19304 3.02216 0.56346 0.67057 -1.78814 -1.28548 2.53900 0.73378 -2.35126 3.02765 -0.05739 -1.19790 2.00024 -1.16455 0.95784 3.00095 -0.00618 3.13560 -1.39012 2.72721 0.76361 0.99233 -1.17352 -3.13712 1.07068 -3.06877 -1.08729 -1.31073 0.83301 2.81449 -1.33303 2.80680 0.73857 0.80034 -1.34301 2.87195 2.80828 0.66492 -1.40330 -1.04931 1.09627 -3.10330 -3.13719 -0.99161 1.09201 1.07891 -3.05869 -0.97507 -3.09643 0.03845 -0.01527 3.11961 3.09506 -0.02586 0.01324 -3.10768 0.00788 -3.13694 -3.12714 0.01121 -0.00371 -3.13886 3.11661 -0.01853 0.00075 3.13549 -3.13746 -0.00272 -3.11786 0.02392 0.02044 -3.12096 -0.00289 -3.13750 3.13223 -0.00238 0.00005 -0.00014 0.00012 0.00012 -0.00001 -0.00001 0.00000 0.00001 -0.00005 -0.00001 -0.00009 0.00003 -0.00002 0.00004 -0.00006 0.00005 0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00003 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00007 -0.00004 0.00013 0.00014 -0.00004 -0.00002 -0.00004 -0.00007 0.00001 0.00011 -0.00005 -0.00005 0.00001 -0.00003 -0.00001 0.00002 -0.00003 0.00001 0.00011 -0.00004 -0.00005 -0.00003 0.00000 0.00001 0.00000 0.00005 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00005 0.00002 -0.00005 0.00003 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00003 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00002 -0.00003 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00003 -0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 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 -0.00003 0.00003 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00011 0.00005 -0.00020 0.00036 -0.00001 -0.00005 0.00001 -0.00002 0.00001 -0.00011 -0.00025 0.00009 -0.00002 -0.00001 -0.00002 -0.00004 0.00001 0.00001 -0.00003 -0.00006 -0.00003 0.00008 0.00007 0.00002 0.00006 -0.00002 0.00005 -0.00003 0.00003 0.00001 0.00003 0.00000 -0.00002 -0.00002 -0.00012 0.00018 0.00010 -0.00004 -0.00010 -0.00027 0.00000 0.00018 -0.00002 0.00052 0.00022 -0.00008 -0.00027 -0.00006 0.00008 0.00009 -0.00007 -0.00005 -0.00007 0.00043 -0.00015 -0.00010 0.00003 -0.00010 0.00009 0.00005 0.00008 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1.90213 1.95286 1.95564 2.12684 2.09724 1.84227 1.86299 1.90943 1.88721 1.85011 2.06298 1.81734 1.85460 1.92676 1.91380 1.87846 2.07050 2.04951 2.16168 1.98072 1.92597 1.84726 1.88814 1.92859 1.89154 1.93072 1.94792 1.89803 1.92110 1.87394 1.89000 2.05148 2.13466 2.09703 2.05664 2.08961 2.13674 2.09907 2.05447 2.12964 2.09788 2.08947 2.09582 2.09954 2.07536 2.10827 2.13025 1.95992 2.19301 3.02112 0.56125 0.66949 -1.79038 -1.28643 2.53688 0.73427 -2.35091 3.02807 -0.05711 -1.19736 2.00064 -1.16453 0.95786 3.00077 -0.00660 3.13607 -1.38875 2.72854 0.76517 0.99461 -1.17128 -3.13465 1.07198 -3.06676 -1.08587 -1.31032 0.83412 2.81501 -1.33241 2.80738 0.73926 0.80112 -1.34227 2.87279 2.80854 0.66515 -1.40297 -1.05039 1.09494 -3.10434 -3.13879 -0.99346 1.09044 1.07767 -3.06019 -0.97629 -3.09697 0.03834 -0.01567 3.11964 3.09545 -0.02549 0.01349 -3.10746 0.00817 -3.13667 -3.12727 0.01106 -0.00370 -3.13897 3.11665 -0.01862 0.00070 3.13552 -3.13749 -0.00267 -3.11852 0.02420 0.01976 -3.12071 -0.00300 -3.13769 3.13225 -0.00244 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000034 0.007413 0.001873 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.929037e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 4 4 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 2 3 7 10 11 32 18 33 18 8 9 11 19 20 12 21 22 13 14 23 24 25 26 27 15 28 16 29 17 18 17 30 31 1.6266 1.6403 1.8708 1.8958 1.4714 0.9904 1.4025 0.9946 1.2528 1.4836 1.4955 1.5493 1.1105 1.1089 1.5443 1.1079 1.1041 1.3994 1.4047 1.1116 1.1005 1.1041 1.1009 1.1063 1.4183 1.0947 1.4154 1.0956 1.4201 1.4904 1.4108 1.0944 1.0933 -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 = -0.0001|-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 A51 A52 A53 A54 A55 A56 2 2 2 3 3 7 11 18 1 1 8 7 7 7 11 11 19 7 7 7 12 12 21 1 1 13 4 4 4 8 8 23 9 9 9 25 25 26 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 5 5 6 1 1 1 1 1 1 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 7 10 7 10 10 32 33 8 9 9 11 19 20 19 20 20 12 21 22 21 22 22 13 14 14 8 23 24 23 24 24 25 26 27 26 27 27 15 28 28 16 29 29 17 18 18 17 30 30 16 31 31 6 15 15 121.0607 105.6702 108.9196 113.2595 105.5692 100.3864 109.3254 108.9782 111.8929 112.0495 121.8153 120.1321 105.5569 106.7347 109.4155 108.1429 106.0163 118.174 104.1308 106.277 110.3739 109.6612 107.6507 118.6281 117.4382 123.8477 113.4629 110.3554 105.852 108.1919 110.4953 108.3794 110.6261 111.5885 108.7501 110.0901 107.3684 108.2849 117.5445 122.3041 120.1503 117.8407 119.7219 122.4262 120.27 117.7116 122.0182 120.2013 119.716 120.0816 120.2907 118.9118 120.7964 122.0549 112.2932 125.6519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2 2 3 3 10 10 2 2 3 3 7 7 32 32 32 33 33 1 1 1 9 9 9 1 1 1 8 8 8 7 7 7 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 1 1 14 14 1 1 13 13 10 10 28 28 10 10 29 29 13 13 18 18 13 13 17 17 14 14 30 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 18 18 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 8 9 8 9 8 9 13 14 13 14 13 14 8 23 24 6 15 11 19 20 11 19 20 12 21 22 12 21 22 4 23 24 4 23 24 4 23 24 25 26 27 25 26 27 25 26 27 15 28 15 28 16 29 16 29 17 18 17 18 17 30 17 30 16 31 16 31 5 6 5 6 15 31 15 173.1571 32.2836 38.4208 -102.4527 -73.6527 145.4738 42.0427 -134.7172 173.4715 -3.2884 -68.6346 114.6054 -66.7239 54.88 171.9421 -0.3538 179.6564 -79.6483 156.2574 43.7518 56.8564 -67.2379 -179.7436 61.3453 -175.8277 -62.2971 -75.0993 47.7277 161.2583 -76.3773 160.8176 42.3172 45.8564 -76.9488 164.5508 160.9023 38.0971 -80.4033 -60.1211 62.8114 -177.8058 -179.7478 -56.8153 62.5676 61.8172 -175.2503 -55.8674 -177.4123 2.203 -0.8749 178.7404 177.3339 -1.4817 0.7584 -178.0572 0.4518 -179.7336 -179.1722 0.6424 -0.2127 -179.8432 178.5687 -1.0618 0.0432 179.6503 -179.7632 -0.1561 -178.64 1.3707 1.1712 -178.8181 -0.1657 -179.7654 179.4634 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.1863999999998 AuxInfo=1/0/N:12,9,16,17,14,8,11,13,15,10,18,7,4,5,6,2,3,1/E:(16,17)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:33SO1O1OOO1NCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s7;s7;s1;s4s8;s9;s10;s10;s13;s14;s15s16;s5s6s15;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s14;s16;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.445026 0.000000 1.454215 2.507871 0.000000 4.383469 5.310295 4.060362 0.000000 6.365742 6.693290 7.344694 9.511994 0.000000 5.482156 5.569515 6.746518 8.469134 2.236737 0.000000 1.722646 2.558677 2.604321 3.337392 6.614877 5.393539 0.000000 2.731499 3.896802 3.001116 2.458780 7.053715 6.082854 1.481962 0.000000 2.729808 2.872323 3.602467 3.482015 7.579890 6.017334 1.491298 2.524535 0.000000 1.742111 2.609538 2.573730 5.511314 4.778170 4.316453 2.690057 3.345793 3.961276 0.000000 3.342665 4.515385 2.923336 1.432510 8.373584 7.549151 2.576842 1.540966 3.315293 4.265784 0.000000 3.332222 3.347291 3.708477 3.119521 8.963855 7.476251 2.547047 3.247671 1.524183 4.912773 3.335663 0.000000 2.729429 3.183768 3.865597 6.269819 3.656774 2.926276 3.149359 3.910412 4.207118 1.393866 5.145284 5.443916 0.000000 2.713612 3.679143 2.858844 6.071639 4.959999 5.107291 3.796300 4.071393 5.171630 1.399783 4.688865 5.956514 2.423287 0.000000 4.031761 4.505047 4.987133 7.402552 2.360206 2.428884 4.452925 4.978604 5.555305 2.418672 6.210622 6.828173 1.406241 2.792796 0.000000 4.020085 4.864799 4.253046 7.235487 4.109255 4.845786 4.932196 5.108217 6.316129 2.426070 5.838968 7.240870 2.807356 1.398540 2.423905 0.000000 4.541732 5.202748 5.143563 7.833622 2.713012 3.660165 5.202538 5.498311 6.480256 2.800031 6.513195 7.619093 2.437825 2.419794 1.405402 1.396393 0.000000 5.201233 5.470449 6.309876 8.378227 1.380406 1.209550 5.358668 5.930027 6.241564 3.756852 7.304515 7.640188 2.475686 4.268001 1.475502 3.785452 2.512033 0.000000 3.674200 4.669693 4.089164 2.521804 7.347823 6.204661 2.112565 1.116352 2.660310 4.204027 2.175403 3.479697 4.484980 5.014798 5.480960 5.924953 6.131112 6.214521 0.000000 2.918008 4.235911 3.159209 3.337524 6.307365 5.632007 2.104581 1.115490 3.419449 2.925648 2.182310 4.284640 3.460978 3.415543 4.299002 4.267156 4.651958 5.310407 1.778647 0.000000 3.667295 3.913634 4.524527 3.512008 7.769514 6.093776 2.118271 2.684848 1.113659 4.649712 3.596315 2.173059 4.690211 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5.080034 3.417383 0.000000 2.845041 3.261852 4.111116 6.547373 3.702804 2.890029 3.417354 4.120415 4.493659 1.399373 5.474264 5.660534 0.000000 2.832171 4.006076 3.002962 6.194785 5.052507 5.144296 3.891888 3.953422 5.277550 1.404687 4.806318 6.033458 2.474087 0.000000 4.160940 4.614785 5.221625 7.669772 2.402916 2.442816 4.699250 5.162548 5.840946 2.409414 6.522335 7.051351 1.418258 2.839136 0.000000 4.152551 5.163178 4.409267 7.374024 4.187774 4.895591 5.053141 5.032909 6.459109 2.415301 5.978163 7.351331 2.846598 1.415434 2.455233 0.000000 4.675855 5.410645 5.339575 8.033189 2.777011 3.711956 5.383263 5.549788 6.695956 2.781255 6.737313 7.788925 2.461399 2.450113 1.420067 1.410849 0.000000 5.328658 5.492039 6.563650 8.697483 1.402459 1.252793 5.645991 6.217595 6.590040 3.763460 7.677050 7.915894 2.489705 4.329115 1.490396 3.833694 2.546000 0.000000 3.701790 4.851875 4.315206 2.687175 7.382877 6.410989 2.078024 1.110502 2.883029 4.093633 2.185701 3.888094 4.523339 4.704893 5.450569 5.602967 5.928427 6.316374 0.000000 2.780367 4.283861 3.089217 3.431136 6.626807 6.048922 2.092457 1.108918 3.486695 2.809235 2.167922 4.330900 3.631939 3.075624 4.481670 4.050039 4.655473 5.654796 1.772697 0.000000 3.737578 4.039087 4.718252 3.151833 8.235997 6.614360 2.067141 2.722985 1.107900 4.858221 3.412105 2.191720 5.053953 5.936589 6.300153 7.023232 7.178902 6.930708 2.567910 3.712553 0.000000 2.950889 2.588775 4.251773 4.449940 7.551478 5.761080 2.093134 3.454940 1.104084 4.178109 4.329354 2.179733 4.233457 5.452761 5.589459 6.554570 6.611994 6.167237 3.691180 4.170932 1.785562 0.000000 4.301444 5.760469 3.855312 2.130377 8.928381 8.372149 3.506699 2.170554 4.346203 4.922516 1.111622 4.526020 5.921629 4.923658 6.794941 5.953854 6.806875 7.996887 2.616299 2.345005 4.384981 5.356474 0.000000 3.206915 4.471852 2.566370 2.064150 8.977509 8.171271 2.816402 2.192115 3.408836 4.424670 1.100526 3.177667 5.536959 4.650517 6.654493 5.943540 6.824936 7.896190 3.090019 2.647434 3.826272 4.374127 1.793973 0.000000 2.948753 2.803851 3.244578 3.868156 9.180502 7.723789 2.900806 3.820211 2.192065 4.820110 3.807438 1.104083 5.512106 5.716899 6.917149 7.079330 7.593542 7.859487 4.523409 4.556982 3.109708 2.538831 4.873154 3.269940 0.000000 3.803204 4.223486 3.916819 2.280851 9.806876 8.419600 2.933280 3.234747 2.201775 5.490456 2.784496 1.100859 6.222990 6.260068 7.564249 7.594210 8.163038 8.523273 3.706256 4.212175 2.532831 3.104249 3.843852 2.568029 1.807178 0.000000 4.296321 4.039547 4.859490 3.883400 9.939709 8.226860 3.519512 4.371123 2.169590 6.007086 4.389533 1.106298 6.439497 7.045465 7.837217 8.337833 8.682443 8.571045 4.685533 5.342964 2.529366 2.472926 5.489075 4.211920 1.781048 1.788851 0.000000 2.985901 2.964476 4.502300 6.550798 4.064187 2.576447 3.276741 4.264502 4.038215 2.189466 5.673677 5.289292 1.094652 3.468468 2.183865 3.941177 3.453260 2.687162 4.549506 4.045226 4.562513 3.558162 6.275066 5.769231 5.211784 5.988407 5.922635 0.000000 2.914779 4.235992 2.463785 5.881446 6.128394 6.211156 4.068040 3.946031 5.420445 2.167831 4.447710 5.926199 3.450295 1.095597 3.933904 2.206093 3.457580 5.423385 4.841182 3.104602 6.123535 5.748128 4.479566 4.124863 5.537415 6.011370 6.989492 4.352598 0.000000 5.008122 6.092468 4.973835 7.949362 4.828133 5.854572 5.933790 5.736662 7.371985 3.411781 6.506479 8.176023 3.941005 2.176468 3.447034 1.094432 2.176273 4.719164 6.322869 4.690439 7.926938 7.544915 6.323167 6.440729 7.876151 8.325690 9.200657 5.035551 2.545608 0.000000 5.768944 6.459890 6.394589 9.012978 2.404176 4.007645 6.425956 6.527905 7.734182 3.874443 7.713683 8.864218 3.443168 3.445691 2.170989 2.182970 1.093325 2.755951 6.827171 5.600584 8.165966 7.627800 7.704533 7.842910 8.684001 9.231332 9.747071 4.344492 4.373778 2.519198 0.000000 5.193052 6.248080 5.233460 0.990449 9.899310 8.871588 3.715754 2.771380 3.780450 6.157375 2.027429 3.876102 6.840495 6.612059 7.874573 7.679505 8.249463 8.815306 2.534466 3.637116 3.310930 4.851738 2.369969 2.891840 4.684707 3.072795 4.473015 6.826414 6.389055 8.250127 9.174967 0.000000 7.285697 7.409053 8.465451 10.517437 0.994628 2.393898 7.556310 8.033138 8.475753 5.652908 9.500872 9.842650 4.442086 6.000867 3.260421 5.179119 3.768560 1.965568 8.021642 7.417701 8.727610 8.020206 9.730460 9.779114 9.812245 10.448603 10.459321 4.612566 7.085246 5.818015 3.365331 10.552523 0.000000 0.6647725 0.1954800 0.1854367 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 213 213 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51143 LenC2= 8909 LenP2D= 28235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 8.40D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 209 210 211 211 211 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1255.06249208691 -1254.94177698111 0.120715105795 -1255.48743381204 -0.545656830931 -1255.53147987628 -0.044046064239 -1255.69916425466 -0.167684378382 -1255.70786015288 -0.008695898218 -1255.71164361199 -0.003783459110 -1255.71217062950 -0.000527017507 -1255.71217819721 -0.000007567716 -1255.71218043844 -0.000002241229 -1255.71200911822 0.000171320221 -1255.71200945000 -0.000000331781 -1255.71200938091 0.000000069092 -1255.71200970360 -0.000000322689 -1255.71200972282 -0.000000019224 -1255.71200972348 -0.000000000655 -1255.71200972364 -0.000000000160 -1255.71200972356 0.000000000082 -1255.71200972364 -0.000000000082 -1255.71200972 19 1.252596945440e+03 -6.067329058915e+03 2.001236796094e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16177234e+00 7.83205065e-01 -2.05140932e+00 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 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.044845256 -0.019831167 -0.111041728 0.027195178 -0.116531453 0.145504232 -0.111437100 0.139772845 0.019840698 -0.024552685 -0.012875896 0.001510048 0.020537461 0.020937678 -0.004463685 -0.014096990 -0.069302873 -0.000719020 -0.015927053 -0.034274533 -0.041396666 0.014739382 0.011238477 -0.001348737 0.012341878 -0.010625551 0.009112619 0.047586856 0.022904346 -0.018927638 -0.004957140 0.009391443 0.011493076 -0.013193267 0.003430638 0.000786171 0.000918022 -0.014891750 0.000536917 -0.014853537 0.011592924 0.004543297 -0.003060320 -0.003975778 0.001464462 0.002771827 0.007073014 0.000093425 0.010886711 0.006838580 -0.003460450 0.009782036 0.044136059 0.000112314 0.002629274 0.002113872 0.006148725 -0.002202092 -0.001121852 0.001912383 0.002921247 0.005858549 0.001902185 -0.005238130 0.002803354 -0.004832498 0.005279625 0.005182395 -0.001347396 0.009791357 0.000772817 -0.010222275 0.003375979 0.001913002 0.005110373 0.001155935 -0.000972208 -0.001463592 -0.000132464 -0.007534928 0.000890873 0.000051970 0.002048228 -0.000731770 0.000605643 -0.003204165 -0.000579218 -0.000170436 0.002647596 0.000066336 -0.001480693 -0.001578529 0.000227127 -0.000527224 -0.003110150 -0.012229936 -0.005586507 -0.000824984 0.001509350 0.145504232 0.031828399 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1255.79153518299 -1255.79198900718 -0.000453824189 -1255.79185030416 0.000138703019 -1255.79199612190 -0.000145817735 -1255.79200435714 -0.000008235244 -1255.79196795078 0.000036406367 -1255.79196767457 0.000000276201 -1255.79196803238 -0.000000357802 -1255.79196831582 -0.000000283445 -1255.79196842437 -0.000000108550 -1255.79196842706 -0.000000002693 -1255.79196842736 -0.000000000294 -1255.79196842748 -0.000000000121 -1255.79196842752 -0.000000000038 -1255.79196843 14 1.250744167719e+03 -5.960663680783e+03 1.949449533946e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V 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0.74274 0.03039 0.21555 0.16058 1.17441 0.81403 0.75812 0.55869 0.93862 0.91658 0.74900 0.12241 0.03982 0.20155 1.17435 0.81397 0.75730 0.43636 0.88569 0.91583 0.80977 -0.07214 -0.19161 0.20787 1.17441 0.81413 0.75659 0.52708 0.89128 0.94885 0.76604 -0.04852 0.15154 0.21313 1.17442 0.81400 0.75790 0.57516 0.94193 0.91332 0.74315 0.14715 0.04477 0.20806 1.17463 0.81387 0.80700 0.23066 0.83758 0.87057 0.73494 0.12377 0.11294 0.16967 0.50796 0.25561 0.51107 0.26312 0.50946 0.27135 0.51118 0.23610 0.51371 0.29064 0.50968 0.22099 0.50832 0.24936 0.50657 0.21136 0.50864 0.27986 0.50202 0.18556 0.50405 0.19049 0.51317 0.23928 0.50996 0.20595 0.49040 0.17311 0.47065 0.13871 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S O O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H 0.923686 -0.521437 -0.534508 -0.445948 -0.438272 -0.236438 -0.317282 -0.379181 -0.320836 -0.011864 -0.305914 -0.681303 -0.341699 -0.273224 0.262603 -0.194537 -0.319857 0.124384 0.236429 0.225804 0.219189 0.252710 0.195647 0.269335 0.242322 0.282061 0.211497 0.312416 0.305455 0.247550 0.284096 0.336485 0.390633 0.00000 9.96271415e-01 9.75556457e-01 -2.39177837e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5323 2.4796 -6.0793 7.0370 -108.9121 -110.1360 -114.4033 9.5792 8.1196 1.1196 2.2383 1.0145 -3.2529 9.5792 8.1196 1.1196 205.0661 53.4094 -10.9053 -3.5188 6.5567 -37.7584 -10.8412 3.7934 4.5648 0.4528 -5095.1532 -1288.3152 -810.3885 -444.0906 -138.2786 -256.4417 10.5084 163.1364 66.5413 -1177.3009 -920.1775 -398.6243 18.0337 27.6197 -117.6377 0 -1255.7919684 8.751E-9 5.598E-5 1.6641514,0.7542707,-2.4184221,7.1219003,6.03676,0.8323707 C01 [X(C11H15N1O5S1)] 0.9962714 0.9755565 -2.3917784 @ -0.000168736 0.000152423 0.000125269 -0.000001434 -0.000031261 0.000040945 0.000095226 -0.000101309 -0.000027677 -0.000030637 0.000049822 0.000003367 -0.000022770 -0.000015471 -0.000040481 -0.000014304 0.000049121 -0.000056010 -0.000095381 -0.000180747 -0.000185283 0.000026817 -0.000053714 0.000131758 -0.000049327 0.000150170 0.000106363 0.000136073 0.000020409 -0.000058434 0.000016078 -0.000030345 -0.000001581 0.000070767 -0.000076848 -0.000064477 -0.000019791 0.000013684 0.000022559 -0.000016329 -0.000006147 0.000012545 -0.000010380 0.000003969 -0.000055673 0.000009647 0.000005402 0.000002479 -0.000025507 0.000003496 0.000011031 0.000050160 -0.000049694 0.000105607 -0.000003962 0.000033441 0.000006079 0.000003262 0.000042436 -0.000027077 0.000033066 -0.000035310 -0.000043159 0.000022600 -0.000000931 -0.000017640 -0.000003888 0.000020716 -0.000012301 -0.000014110 -0.000006217 -0.000025761 -0.000000270 0.000014687 0.000030677 -0.000012354 0.000003649 0.000036638 0.000008871 0.000010817 -0.000012521 0.000004187 -0.000003646 -0.000011491 0.000002864 0.000002246 0.000011885 0.000002404 -0.000001735 0.000001462 0.000001366 0.000002016 -0.000007736 -0.000007775 0.000009601 0.000017594 0.000013569 0.000005272 -0.000018954 258.1863999999998 AuxInfo=1/0/N:12,9,16,17,14,8,11,13,15,10,18,7,4,5,6,2,3,1/E:(16,17)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:33SO1O1OOO1NCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s7;s7;s1;s4s8;s9;s10;s10;s13;s14;s15s16;s5s6s15;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s14;s16;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000257471 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H15NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.1863999999998 0 1 AuxInfo=1/0/N:12,9,16,17,14,8,11,13,15,10,18,7,4,5,6,2,3,1/E:(16,17)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:33SO1O1OOO1NCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s7;s7;s1;s4s8;s9;s10;s10;s13;s14;s15s16;s5s6s15;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s14;s16;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2011.inp" -scrdir="/scratch/" chk=000257471-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 000257471 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000352 0.000083 0.079231 0.029613 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.869668e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1504.6780064784 218 504 218 72 72 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.1863999999998 AuxInfo=1/0/N:12,9,16,17,14,8,11,13,15,10,18,7,4,5,6,2,3,1/E:(16,17)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:33SO1O1OOO1NCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s7;s7;s1;s4s8;s9;s10;s10;s13;s14;s15s16;s5s6s15;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s14;s16;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.626563 0.000000 1.640342 2.844230 0.000000 4.566846 5.597221 4.458016 0.000000 6.531340 6.787261 7.618662 9.824962 0.000000 5.528095 5.416240 6.953015 8.777023 2.324084 0.000000 1.870793 2.790946 2.935005 3.308504 6.899159 5.648684 0.000000 2.787646 4.102174 3.217330 2.525949 7.312331 6.411348 1.483650 0.000000 2.799488 2.991557 3.818347 3.346553 7.926656 6.340278 1.495530 2.603325 0.000000 1.895762 2.870412 2.820271 5.740091 4.811913 4.285895 2.893539 3.402467 4.165642 0.000000 3.567646 4.886203 3.318081 1.471372 8.736265 7.921164 2.628538 1.549274 3.293882 4.521586 0.000000 3.341143 3.397706 3.815659 3.177821 9.249676 7.712719 2.608143 3.406030 1.544307 5.080034 3.417383 0.000000 2.845042 3.261852 4.111116 6.547373 3.702804 2.890028 3.417354 4.120415 4.493659 1.399372 5.474264 5.660534 0.000000 2.832171 4.006077 3.002961 6.194786 5.052507 5.144296 3.891888 3.953422 5.277551 1.404687 4.806318 6.033458 2.474088 0.000000 4.160939 4.614785 5.221625 7.669772 2.402917 2.442817 4.699250 5.162547 5.840946 2.409413 6.522335 7.051351 1.418258 2.839136 0.000000 4.152551 5.163178 4.409266 7.374024 4.187774 4.895591 5.053141 5.032909 6.459109 2.415301 5.978163 7.351331 2.846598 1.415434 2.455232 0.000000 4.675855 5.410645 5.339574 8.033189 2.777011 3.711955 5.383262 5.549788 6.695956 2.781254 6.737313 7.788925 2.461398 2.450113 1.420067 1.410849 0.000000 5.328659 5.492040 6.563650 8.697483 1.402459 1.252793 5.645992 6.217595 6.590040 3.763460 7.677049 7.915894 2.489705 4.329115 1.490397 3.833693 2.546000 0.000000 3.701789 4.851876 4.315206 2.687175 7.382876 6.410988 2.078024 1.110502 2.883029 4.093633 2.185701 3.888094 4.523338 4.704893 5.450568 5.602967 5.928426 6.316374 0.000000 2.780366 4.283861 3.089216 3.431136 6.626807 6.048922 2.092457 1.108917 3.486695 2.809236 2.167922 4.330900 3.631939 3.075624 4.481670 4.050040 4.655473 5.654796 1.772697 0.000000 3.737578 4.039087 4.718251 3.151833 8.235996 6.614359 2.067141 2.722986 1.107899 4.858220 3.412105 2.191720 5.053953 5.936590 6.300152 7.023232 7.178902 6.930708 2.567911 3.712553 0.000000 2.950889 2.588775 4.251773 4.449940 7.551478 5.761080 2.093134 3.454940 1.104084 4.178109 4.329354 2.179733 4.233457 5.452761 5.589459 6.554570 6.611993 6.167238 3.691180 4.170932 1.785561 0.000000 4.301443 5.760469 3.855312 2.130378 8.928381 8.372149 3.506699 2.170553 4.346203 4.922516 1.111622 4.526020 5.921629 4.923658 6.794940 5.953853 6.806874 7.996887 2.616299 2.345004 4.384981 5.356474 0.000000 3.206914 4.471852 2.566370 2.064151 8.977509 8.171271 2.816402 2.192115 3.408836 4.424671 1.100526 3.177667 5.536959 4.650518 6.654493 5.943541 6.824936 7.896191 3.090020 2.647434 3.826273 4.374128 1.793973 0.000000 2.948753 2.803850 3.244578 3.868156 9.180501 7.723788 2.900806 3.820212 2.192065 4.820110 3.807437 1.104084 5.512106 5.716899 6.917149 7.079330 7.593542 7.859487 4.523410 4.556982 3.109708 2.538831 4.873155 3.269940 0.000000 3.803204 4.223487 3.916820 2.280850 9.806876 8.419600 2.933280 3.234748 2.201775 5.490457 2.784496 1.100859 6.222990 6.260069 7.564250 7.594210 8.163038 8.523274 3.706257 4.212175 2.532831 3.104249 3.843853 2.568030 1.807178 0.000000 4.296321 4.039547 4.859490 3.883400 9.939709 8.226860 3.519512 4.371124 2.169590 6.007086 4.389532 1.106299 6.439497 7.045466 7.837216 8.337833 8.682443 8.571045 4.685533 5.342964 2.529366 2.472926 5.489075 4.211920 1.781048 1.788851 0.000000 2.985902 2.964476 4.502300 6.550799 4.064187 2.576446 3.276742 4.264503 4.038215 2.189466 5.673677 5.289293 1.094652 3.468469 2.183865 3.941177 3.453259 2.687162 4.549506 4.045226 4.562513 3.558162 6.275066 5.769232 5.211784 5.988408 5.922635 0.000000 2.914779 4.235992 2.463784 5.881446 6.128394 6.211156 4.068040 3.946030 5.420445 2.167832 4.447710 5.926199 3.450295 1.095597 3.933904 2.206093 3.457580 5.423385 4.841182 3.104602 6.123534 5.748128 4.479565 4.124863 5.537415 6.011370 6.989492 4.352599 0.000000 5.008122 6.092468 4.973835 7.949362 4.828133 5.854572 5.933790 5.736661 7.371985 3.411781 6.506479 8.176023 3.941005 2.176467 3.447034 1.094432 2.176273 4.719163 6.322869 4.690440 7.926938 7.544915 6.323167 6.440729 7.876151 8.325691 9.200657 5.035551 2.545608 0.000000 5.768945 6.459891 6.394589 9.012979 2.404176 4.007645 6.425956 6.527906 7.734182 3.874443 7.713683 8.864218 3.443168 3.445692 2.170989 2.182970 1.093326 2.755950 6.827171 5.600584 8.165966 7.627801 7.704533 7.842910 8.684002 9.231333 9.747071 4.344493 4.373779 2.519199 0.000000 5.193051 6.248081 5.233461 0.990449 9.899310 8.871588 3.715754 2.771380 3.780450 6.157376 2.027430 3.876102 6.840495 6.612060 7.874573 7.679505 8.249463 8.815306 2.534466 3.637116 3.310931 4.851738 2.369970 2.891841 4.684707 3.072795 4.473015 6.826414 6.389055 8.250127 9.174967 0.000000 7.285698 7.409053 8.465451 10.517437 0.994627 2.393899 7.556310 8.033138 8.475753 5.652908 9.500872 9.842651 4.442086 6.000866 3.260421 5.179119 3.768560 1.965568 8.021642 7.417701 8.727610 8.020206 9.730459 9.779114 9.812245 10.448603 10.459321 4.612566 7.085246 5.818015 3.365331 10.552524 0.000000 C11H15NO5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.1863999999998 AuxInfo=1/0/N:12,9,16,17,14,8,11,13,15,10,18,7,4,5,6,2,3,1/E:(16,17)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:33SO1O1OOO1NCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s7;s7;s1;s4s8;s9;s10;s10;s13;s14;s15s16;s5s6s15;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s14;s16;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6647725 0.1954800 0.1854367 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51143 LenC2= 8909 LenP2D= 28235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 8.40D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 210 210 211 211 211 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1255.09148416218 -1254.43656949625 0.654914665927 -1254.78941110852 -0.352841612267 -1254.81753361311 -0.028122504590 -1255.75156501884 -0.934031405727 -1255.67588178821 0.075683230626 -1255.75795982867 -0.082078040459 -1255.79017621357 -0.032216384903 -1255.79153497258 -0.001358759002 -1255.79176077365 -0.000225801075 -1255.79179655804 -0.000035784390 -1255.79179848022 -0.000001922181 -1255.79181378294 -0.000015302717 -1255.79181408090 -0.000000297956 -1255.79181384286 0.000000238033 -1255.79181423157 -0.000000388709 -1255.79181434047 -0.000000108899 -1255.79181434213 -0.000000001657 -1255.79181434292 -0.000000000788 -1255.79181434301 -0.000000000094 -1255.79181434302 -0.000000000010 -1255.79181434 21 1.250745073668e+03 -5.960665434799e+03 1.949450540310e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185721. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 4.19D+02 8.71D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 2.84D+02 3.22D+00. 99 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 8.60D-01 9.41D-02. 99 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 4.55D-04 1.55D-03. 75 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 8.06D-08 2.01D-05. 9 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 6.80D-12 2.85D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 1.25D-15 3.66D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 483 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.106 6.949 174.113 -10.677 3.814 121.993 348.177 -3.296 418.602 -32.710 17.313 249.984 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2177.300S 2018-02-23T03:32:06.000+01:00 -88.30117 -18.82802 -18.78298 -18.77141 -18.76749 -18.76596 -14.04217 -10.05699 -9.97294 -9.95994 -9.95395 -9.95323 -9.95273 -9.95202 -9.94713 -9.94616 -9.93547 -9.87304 -7.89213 -5.91188 -5.91046 -5.90928 -1.03355 -0.97556 -0.95334 -0.93763 -0.88026 -0.84630 -0.82561 -0.74041 -0.72544 -0.70203 -0.67042 -0.63523 -0.62953 -0.58570 -0.57669 -0.56146 -0.53727 -0.50417 -0.48043 -0.46394 -0.44931 -0.44575 -0.43973 -0.43022 -0.42206 -0.41992 -0.41858 -0.40848 -0.39679 -0.38954 -0.38070 -0.36659 -0.36248 -0.36125 -0.35601 -0.34833 -0.34225 -0.31925 -0.30336 -0.29398 -0.28624 -0.27341 -0.26848 -0.26099 -0.25279 -0.24778 -0.24276 -0.23997 -0.23711 -0.20212 -0.11434 -0.09235 -0.08671 -0.03548 -0.01751 -0.00692 0.01075 0.02646 0.02932 0.07300 0.07940 0.08763 0.09268 0.10557 0.10741 0.11143 0.12198 0.12506 0.13188 0.13979 0.14201 0.15235 0.16592 0.17166 0.17367 0.18239 0.18844 0.19453 0.19602 0.20988 0.22578 0.22764 0.22944 0.23954 0.24782 0.25219 0.27551 0.28218 0.29001 0.29474 0.29972 0.30248 0.30900 0.32088 0.32624 0.32689 0.33789 0.34266 0.35360 0.36047 0.36236 0.36763 0.37754 0.38128 0.38514 0.40563 0.41326 0.42908 0.43657 0.44692 0.44788 0.46247 0.47632 0.50078 0.50384 0.51883 0.55577 0.57728 0.58979 0.59650 0.61010 0.61811 0.63000 0.63980 0.64817 0.65449 0.66699 0.67364 0.68892 0.70675 0.73014 0.75893 0.77213 0.77762 0.78134 0.80038 0.80975 0.81852 0.83703 0.84709 0.84795 0.86584 0.87264 0.89234 0.90673 0.92516 0.92837 0.97766 0.98572 0.98969 0.99359 1.02047 1.04007 1.05491 1.05874 1.10272 1.10974 1.12058 1.13723 1.14938 1.16891 1.18894 1.21807 1.26722 1.27800 1.30075 1.34249 1.40032 1.43754 1.48007 1.56126 1.56718 1.65003 1.70276 5.08195 5.13226 5.19182 7.42579 22.23483 22.44699 22.45145 22.51652 22.52857 22.55789 22.59783 22.62236 22.65047 22.67497 22.74470 31.45466 41.43361 41.44674 41.45172 41.46267 41.52475 191.67243 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S O O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H 0.924071 -0.521480 -0.534692 -0.445977 -0.438302 -0.236456 -0.317406 -0.378982 -0.321081 -0.011863 -0.305776 -0.681187 -0.341862 -0.273168 0.262745 -0.194514 -0.319921 0.124413 0.236386 0.225741 0.219225 0.252759 0.195615 0.269276 0.242274 0.282027 0.211490 0.312464 0.305443 0.247517 0.284101 0.336486 0.390636 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O O O N C C C C C C C C C C C 0.924071 -0.521480 -0.534692 -0.109491 -0.047666 -0.236456 -0.317406 0.083145 0.150904 -0.011863 0.159114 0.054605 -0.029398 0.032275 0.262745 0.053003 -0.035820 0.124413 0.00000 1.16441509e+00 1.02084432e+00 -2.29506452e+00 2.19106204e+02 6.94929624e+00 1.74113455e+02 -1.06774272e+01 3.81399008e+00 1.21992891e+02 -19.5450 -13.6624 -4.1522 -0.0021 -0.0012 -0.0008 12.6524 21.4043 45.4864 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.3179 19.9644 45.4395 58.8150 67.9391 86.8852 103.0260 122.6637 151.0270 163.7364 179.5438 189.3448 206.6203 216.8240 226.6480 240.3789 264.1407 291.3665 320.1118 353.8281 377.1006 396.2000 409.5169 418.6803 422.4755 478.9157 497.6603 506.3202 572.0865 591.8190 607.0321 655.8664 683.2431 727.2713 728.9537 768.2242 776.7317 800.6361 829.5463 857.0945 896.5166 929.0161 938.1893 967.1893 979.0483 980.8270 995.3807 1012.5008 1022.1568 1045.8525 1064.6525 1083.8979 1086.4267 1100.9026 1149.7333 1159.5039 1175.8778 1181.6371 1273.1120 1274.0905 1296.4991 1321.7436 1322.5514 1347.8019 1352.8624 1368.2658 1389.1679 1393.3656 1420.8076 1426.9593 1433.5370 1459.6547 1462.6055 1474.2222 1494.5107 1570.4536 1609.4539 1647.3830 2952.0814 2965.1727 2988.2205 2996.5845 3019.6177 3063.2898 3079.2297 3106.1761 3116.3368 3146.9165 3162.6366 3165.5315 3184.1832 3532.1329 3559.6634 5.1036 5.6084 6.2164 4.5456 6.9181 2.8689 5.3294 3.3311 4.2106 3.8609 3.4717 6.5795 4.0268 2.5238 5.9353 4.6817 1.6608 1.5802 3.1246 4.9567 3.1615 5.7249 4.1205 3.0586 3.3575 3.8210 6.1374 3.5879 3.4071 4.7348 1.3586 6.8491 2.9232 2.8492 2.5904 7.3028 1.4712 11.1124 1.4601 3.2687 2.0572 14.9492 1.5039 1.3864 1.7314 5.7167 2.5453 1.3620 4.6005 3.5491 1.9373 1.7538 1.6282 1.8836 1.8136 1.3872 1.1153 2.3285 1.2837 1.3519 1.1361 1.2485 2.2781 1.2009 1.2116 1.1960 7.9279 1.1916 2.8089 1.0942 1.0838 2.5874 1.0760 1.0453 1.0463 6.7267 6.9371 9.0584 1.0656 1.0660 1.0367 1.0622 1.0990 1.1006 1.0976 1.0953 1.1024 1.0883 1.0938 1.0930 1.0971 1.0643 1.0664 0.0001 0.0013 0.0076 0.0093 0.0188 0.0128 0.0333 0.0295 0.0566 0.0610 0.0659 0.1390 0.1013 0.0699 0.1796 0.1594 0.0683 0.0790 0.1886 0.3656 0.2649 0.5295 0.4071 0.3159 0.3531 0.5163 0.8956 0.5419 0.6570 0.9771 0.2950 1.7359 0.8040 0.8879 0.8110 2.5393 0.5230 4.1969 0.5920 1.4148 0.9742 7.6018 0.7799 0.7641 0.9778 3.2403 1.4858 0.8226 2.8320 2.2873 1.2938 1.2140 1.1323 1.3451 1.4125 1.0988 0.9086 1.9155 1.2259 1.2930 1.1252 1.2851 2.3478 1.2854 1.3065 1.3192 9.0140 1.3631 3.3409 1.3127 1.3123 3.2480 1.3562 1.3385 1.3769 9.7747 10.5873 14.4841 5.4715 5.5224 5.4542 5.6196 5.9042 6.0849 6.1314 6.2264 6.3080 6.3499 6.4458 6.4529 6.5539 7.8230 7.9613 0.6569 0.8438 1.2877 3.7731 0.2819 0.9314 0.2867 6.8138 1.2893 3.8113 1.4647 4.2454 2.6332 16.3315 8.5617 7.2632 41.2577 93.8864 19.4585 13.1223 59.4001 15.4878 7.3717 12.0471 17.6717 39.7715 1.9656 3.9031 133.4416 35.4995 167.6849 9.1893 0.8081 28.3182 71.9533 17.8557 3.4172 61.2035 22.7809 44.1648 12.7843 73.7078 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