Gaussian 09 GINC-KIMIK2027 CBGUSER 000235295 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 212.1212999999999 0 1 AuxInfo=1/0/N:13,15,16,14,10,8,9,11,12,7,4,5,6,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.2,15.1,16.1/rA:28O1O1ONNNN2C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;;;s4;s5s7s8;s4s7;s1s6s8;s2s5s6;s4;s3s10;s5;s6;s13;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26910.inp" -scrdir="/scratch/" chk=000235295.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000235295 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 10 13 13 13 14 14 15 15 15 16 16 16 11 12 14 28 8 10 13 9 12 15 11 12 16 9 10 9 11 14 17 18 19 20 21 22 23 24 25 26 27 1.2157 1.2162 1.4309 0.9845 1.4015 1.3856 1.4636 1.3935 1.4291 1.483 1.4371 1.4292 1.4896 1.3849 1.3825 1.4268 1.4452 1.4977 1.1064 1.1096 1.1122 1.1112 1.1102 1.1071 1.1047 1.1046 1.1064 1.1038 1.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 8 8 10 9 9 12 11 11 12 9 4 4 9 5 5 7 4 4 7 1 1 6 2 2 5 4 4 4 17 17 18 3 3 3 10 10 20 5 5 5 22 22 23 6 6 6 25 25 26 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 28 10 13 13 12 15 15 12 16 16 10 9 11 11 7 8 8 7 14 14 6 8 8 5 6 6 17 18 19 18 19 19 10 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 110.243 107.009 125.1251 127.8643 119.9174 120.2231 119.8596 126.319 118.3266 115.354 104.8767 105.7118 130.3583 123.9246 128.9794 120.4787 110.5417 111.8582 124.8954 123.2463 120.4398 127.6168 111.9428 120.6434 121.9498 117.4067 110.8133 110.522 110.6139 108.5013 107.2499 109.0484 110.5778 103.3402 110.3753 111.8066 110.918 109.5835 110.1257 110.2089 110.2186 108.9256 108.9496 108.3706 109.9458 110.3488 110.3799 108.9422 108.9194 108.2611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 10 10 13 13 8 8 13 13 8 8 8 10 10 10 12 12 15 15 9 9 15 15 9 9 9 12 12 12 12 12 16 16 11 11 16 16 11 11 11 12 12 12 10 10 9 9 4 4 11 11 4 4 9 9 4 4 4 7 7 7 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 14 14 14 8 8 8 8 10 10 10 10 13 13 13 13 13 13 9 9 9 9 12 12 12 12 15 15 15 15 15 15 11 11 11 11 12 12 12 12 16 16 16 16 16 16 9 9 10 10 9 9 9 9 11 11 11 11 14 14 14 14 14 14 10 20 21 9 11 9 11 7 14 7 14 17 18 19 17 18 19 7 8 7 8 2 6 2 6 22 23 24 22 23 24 1 8 1 8 2 5 2 5 25 26 27 25 26 27 5 8 4 14 5 7 5 7 1 6 1 6 3 20 21 3 20 21 -69.607 170.6031 53.5036 0.4808 -178.696 -179.9512 0.872 -0.3062 179.7959 -179.8586 0.2435 96.1972 -143.4864 -22.6143 -84.3261 35.9903 156.8623 -179.5546 0.2684 0.4779 -179.6991 -179.8037 0.3149 0.1639 -179.7175 -179.9259 59.8763 -59.6921 0.1066 -120.0912 120.3404 179.1279 -0.6009 -0.6474 179.6238 179.9964 -0.1238 -0.2224 179.6573 -0.2069 -120.3993 119.9769 179.9934 59.801 -59.8227 -179.8389 0.324 -0.0104 179.8895 179.6369 -0.51 -1.119 178.734 0.5541 -179.7411 -178.4909 1.214 -51.0151 63.546 -173.8102 129.0982 -116.3407 6.3031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 168 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 28 28 28 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= 37500 LenC2= 6647 LenP2D= 22375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.26D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00335 0.00511 0.00597 0.01001 0.01077 0.01167 0.01274 0.01337 0.01401 0.01448 0.01654 0.01708 0.02642 0.04133 0.04333 0.04628 0.06176 0.07284 0.07378 0.07405 0.07568 0.07573 0.07617 0.07740 0.12088 0.14191 0.15295 0.15847 0.15993 0.16000 0.16004 0.16032 0.16046 0.16079 0.16154 0.17433 0.21701 0.23109 0.24571 0.24994 0.24996 0.25000 0.25002 0.25010 0.25017 0.25212 0.25828 0.27633 0.32312 0.32401 0.32569 0.32659 0.32723 0.32935 0.32988 0.33025 0.33173 0.33186 0.33262 0.33285 0.33859 0.34371 0.35266 0.36516 0.37327 0.38903 0.39919 0.40995 0.42599 0.43071 0.45790 0.45862 0.47480 0.48459 0.50894 0.79656 0.97196 RFO step: Lambda=-2.31305756D-07. 1 2 3 0.00113208 0.00000119 0.00000000 0.00000114 0.00000046 0.00000046 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.40257 2.38784 2.79893 1.87343 2.64957 2.62598 2.78988 2.62062 2.67354 2.78840 2.71973 2.69664 2.79993 2.61823 2.58590 2.65737 2.72462 2.83207 2.08745 2.08116 2.07870 2.08377 2.08837 2.07781 2.08395 2.08428 2.07796 2.08235 2.08305 1.89520 1.86181 2.21009 2.21123 2.09000 2.10340 2.08979 2.21982 2.05373 2.00960 1.81875 1.83870 2.29189 2.15232 2.20730 2.12784 1.94802 1.95747 2.15881 2.16658 2.12899 2.21213 1.94207 2.13432 2.11476 2.03410 1.92858 1.90337 1.89286 1.91263 1.89350 1.93295 1.96360 1.80865 1.95360 1.94981 1.88370 1.90419 1.87743 1.92040 1.92198 1.92479 1.92349 1.89591 1.87347 1.91922 1.92162 1.93233 1.92830 1.88920 -1.12078 3.05344 1.00395 -0.00135 -3.11804 -3.13225 0.03425 0.00567 3.12093 3.13656 -0.03136 1.75070 -2.42910 -0.32266 -1.37811 0.72527 2.83171 -3.13078 0.00260 0.01127 -3.13853 -3.13899 0.00556 0.00215 -3.13649 3.12569 1.02846 -1.06092 -0.01545 -2.11268 2.08112 3.12412 -0.01486 -0.00967 3.13453 -3.13729 0.00138 -0.00332 3.13535 -0.02525 -2.12852 2.07453 3.12321 1.01993 -1.06020 3.14062 0.00653 -0.00746 -3.12258 -3.13777 -0.00328 -0.01857 3.11593 -0.00304 3.13579 -3.11589 0.02294 -1.14026 0.88562 2.97895 1.97187 -2.28544 -0.19211 -0.00013 -0.00004 -0.00004 -0.00005 -0.00009 0.00000 0.00000 0.00003 0.00002 0.00002 -0.00015 -0.00003 -0.00002 0.00000 0.00006 0.00007 0.00006 0.00000 -0.00001 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00004 0.00002 0.00003 -0.00003 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00009 -0.00008 0.00000 0.00000 -0.00003 0.00004 0.00001 -0.00007 0.00006 -0.00005 0.00002 0.00003 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00004 -0.00006 0.00000 0.00001 0.00002 0.00005 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00001 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 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00007 0.00021 -0.00018 -0.00009 -0.00015 -0.00003 0.00013 0.00006 -0.00006 0.00011 -0.00029 -0.00023 0.00006 0.00020 0.00009 0.00011 -0.00005 0.00003 -0.00004 0.00001 0.00007 0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00016 0.00003 -0.00015 0.00011 -0.00003 0.00000 0.00003 -0.00034 0.00014 0.00020 -0.00007 0.00007 0.00002 -0.00011 0.00024 -0.00017 -0.00008 0.00005 -0.00003 -0.00002 -0.00011 -0.00023 0.00034 -0.00022 -0.00007 0.00029 -0.00010 -0.00005 -0.00004 0.00034 0.00004 -0.00020 -0.00030 -0.00006 -0.00004 0.00011 0.00022 0.00007 0.00001 -0.00006 -0.00009 0.00002 0.00008 0.00003 -0.00007 -0.00007 -0.00009 0.00010 0.00015 -0.00002 -0.00166 -0.00160 -0.00162 -0.00009 0.00056 0.00092 0.00158 0.00010 -0.00003 -0.00092 -0.00105 -0.00214 -0.00181 -0.00210 -0.00092 -0.00059 -0.00089 0.00017 0.00004 0.00014 0.00001 -0.00003 0.00014 0.00000 0.00017 0.00024 0.00024 0.00029 0.00020 0.00021 0.00026 -0.00007 -0.00036 0.00005 -0.00024 0.00021 0.00004 0.00009 -0.00008 0.00048 0.00044 0.00057 0.00058 0.00054 0.00068 -0.00013 0.00000 -0.00006 0.00007 0.00017 0.00006 -0.00041 -0.00053 -0.00052 -0.00022 0.00023 0.00054 0.00166 0.00147 0.00176 0.00152 0.00133 0.00162 -0.00014 -0.00014 -0.00005 -0.00005 -0.00004 -0.00003 -0.00008 0.00001 0.00009 -0.00002 -0.00013 0.00003 -0.00009 -0.00013 0.00004 0.00006 0.00017 0.00006 -0.00002 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00011 0.00005 -0.00008 0.00003 0.00013 -0.00011 -0.00002 0.00011 -0.00002 -0.00009 0.00000 -0.00007 0.00000 0.00005 0.00009 -0.00014 0.00005 -0.00003 -0.00004 0.00006 0.00011 -0.00006 -0.00005 -0.00004 0.00015 -0.00011 0.00009 0.00011 -0.00002 -0.00008 0.00006 -0.00015 0.00000 -0.00002 0.00016 -0.00004 -0.00002 -0.00009 0.00002 -0.00002 -0.00001 -0.00003 -0.00004 0.00008 0.00000 0.00001 -0.00002 -0.00007 -0.00001 0.00008 -0.00130 -0.00124 -0.00120 -0.00028 0.00024 -0.00032 0.00021 0.00025 0.00000 0.00028 0.00003 0.00183 0.00185 0.00172 0.00178 0.00181 0.00167 0.00019 0.00030 0.00014 0.00024 0.00018 -0.00018 0.00024 -0.00013 -0.00007 -0.00003 -0.00011 -0.00012 -0.00009 -0.00016 0.00001 -0.00011 0.00000 -0.00012 -0.00026 0.00010 -0.00025 0.00011 0.00044 0.00051 0.00041 0.00043 0.00051 0.00041 0.00000 -0.00009 -0.00010 0.00015 0.00015 0.00024 -0.00033 -0.00024 -0.00052 -0.00039 0.00009 0.00021 0.00106 0.00101 0.00087 0.00078 0.00073 0.00059 -0.00007 0.00007 -0.00023 -0.00014 -0.00019 -0.00006 0.00006 0.00007 0.00003 0.00009 -0.00042 -0.00020 -0.00003 0.00008 0.00013 0.00017 0.00012 0.00009 -0.00005 0.00002 0.00009 0.00004 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00002 0.00027 0.00008 -0.00023 0.00014 0.00010 -0.00011 0.00001 -0.00023 0.00011 0.00011 -0.00007 0.00000 0.00003 -0.00006 0.00033 -0.00030 -0.00003 0.00002 -0.00007 0.00004 0.00000 -0.00029 0.00029 -0.00025 0.00008 0.00018 -0.00001 0.00006 -0.00006 0.00026 0.00009 -0.00035 -0.00030 -0.00007 0.00012 0.00007 0.00020 -0.00002 0.00003 -0.00008 -0.00009 -0.00002 0.00004 0.00011 -0.00007 -0.00007 -0.00010 0.00003 0.00015 0.00006 -0.00295 -0.00283 -0.00282 -0.00037 0.00081 0.00061 0.00179 0.00034 -0.00004 -0.00064 -0.00102 -0.00031 0.00005 -0.00038 0.00086 0.00121 0.00078 0.00037 0.00034 0.00028 0.00025 0.00015 -0.00004 0.00023 0.00004 0.00017 0.00021 0.00019 0.00008 0.00012 0.00010 -0.00006 -0.00047 0.00005 -0.00036 -0.00005 0.00014 -0.00015 0.00003 0.00091 0.00096 0.00099 0.00101 0.00105 0.00108 -0.00012 -0.00009 -0.00015 0.00023 0.00032 0.00030 -0.00074 -0.00076 -0.00105 -0.00061 0.00032 0.00075 0.00272 0.00248 0.00263 0.00230 0.00205 0.00220 2.40251 2.38791 2.79870 1.87329 2.64938 2.62592 2.78994 2.62069 2.67357 2.78849 2.71931 2.69644 2.79990 2.61830 2.58603 2.65754 2.72474 2.83216 2.08739 2.08118 2.07879 2.08381 2.08835 2.07782 2.08396 2.08429 2.07797 2.08237 2.08304 1.89548 1.86189 2.20986 2.21137 2.09010 2.10329 2.08980 2.21960 2.05385 2.00972 1.81868 1.83870 2.29192 2.15227 2.20763 2.12754 1.94799 1.95748 2.15875 2.16662 2.12899 2.21184 1.94236 2.13406 2.11483 2.03428 1.92857 1.90343 1.89280 1.91289 1.89360 1.93259 1.96330 1.80857 1.95372 1.94988 1.88390 1.90417 1.87747 1.92033 1.92189 1.92477 1.92354 1.89602 1.87341 1.91915 1.92152 1.93236 1.92844 1.88926 -1.12374 3.05061 1.00112 -0.00173 -3.11723 -3.13164 0.03603 0.00601 3.12090 3.13592 -0.03238 1.75039 -2.42906 -0.32304 -1.37725 0.72649 2.83250 -3.13041 0.00294 0.01155 -3.13828 -3.13884 0.00552 0.00238 -3.13644 3.12586 1.02867 -1.06074 -0.01537 -2.11255 2.08122 3.12407 -0.01532 -0.00962 3.13417 -3.13734 0.00152 -0.00348 3.13538 -0.02434 -2.12757 2.07552 3.12421 1.02098 -1.05912 3.14050 0.00643 -0.00761 -3.12235 -3.13745 -0.00299 -0.01930 3.11516 -0.00408 3.13518 -3.11557 0.02369 -1.13754 0.88810 2.98157 1.97417 -2.28338 -0.18991 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000029 0.005931 0.001132 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.507522e-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 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 10 13 13 13 14 14 15 15 15 16 16 16 11 12 14 28 8 10 13 9 12 15 11 12 16 9 10 9 11 14 17 18 19 20 21 22 23 24 25 26 27 1.2714 1.2636 1.4811 0.9914 1.4021 1.3896 1.4763 1.3868 1.4148 1.4756 1.4392 1.427 1.4817 1.3855 1.3684 1.4062 1.4418 1.4987 1.1046 1.1013 1.1 1.1027 1.1051 1.0995 1.1028 1.103 1.0996 1.1019 1.1023 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 8 8 10 9 9 12 11 11 12 9 4 4 9 5 5 7 4 4 7 1 1 6 2 2 5 4 4 4 17 17 18 3 3 3 10 10 20 5 5 5 22 22 23 6 6 6 25 25 26 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 28 10 13 13 12 15 15 12 16 16 10 9 11 11 7 8 8 7 14 14 6 8 8 5 6 6 17 18 19 18 19 19 10 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 108.5872 106.674 126.6287 126.6942 119.7479 120.5157 119.7364 127.1866 117.6703 115.1418 104.207 105.3496 131.3158 123.3191 126.4691 121.9163 111.6132 112.1545 123.6908 124.1361 121.9821 126.7454 111.2723 122.2875 121.1667 116.5456 110.4995 109.0552 108.4527 109.5856 108.4896 110.7497 112.5063 103.6277 111.9331 111.7158 107.9279 109.1019 107.5689 110.031 110.1213 110.2823 110.2081 108.6276 107.3421 109.9631 110.1007 110.7142 110.4832 108.2431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-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 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 28 28 28 10 10 13 13 8 8 13 13 8 8 8 10 10 10 12 12 15 15 9 9 15 15 9 9 9 12 12 12 12 12 16 16 11 11 16 16 11 11 11 12 12 12 10 10 9 9 4 4 11 11 4 4 9 9 4 4 4 7 7 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 14 14 14 8 8 8 8 10 10 10 10 13 13 13 13 13 13 9 9 9 9 12 12 12 12 15 15 15 15 15 15 11 11 11 11 12 12 12 12 16 16 16 16 16 16 9 9 10 10 9 9 9 9 11 11 11 11 14 14 14 14 14 10 20 21 9 11 9 11 7 14 7 14 17 18 19 17 18 19 7 8 7 8 2 6 2 6 22 23 24 22 23 24 1 8 1 8 2 5 2 5 25 26 27 25 26 27 5 8 4 14 5 7 5 7 1 6 1 6 3 20 21 3 20 -64.2162 174.9493 57.5218 -0.0775 -178.6506 -179.4646 1.9623 0.325 178.8164 179.7116 -1.797 100.308 -139.1772 -18.487 -78.9598 41.555 162.2452 -179.3805 0.1491 0.6457 -179.8247 -179.851 0.3184 0.123 -179.7075 179.0888 58.9263 -60.7865 -0.8851 -121.0475 119.2397 178.999 -0.8513 -0.5542 179.5955 -179.7533 0.0793 -0.1905 179.6421 -1.4467 -121.9555 118.8617 178.9465 58.4377 -60.745 179.9444 0.3739 -0.4272 -178.9107 -179.7812 -0.188 -1.0637 178.5294 -0.174 179.6676 -178.5272 1.3144 -65.3321 50.7423 170.6811 112.9797 -130.9459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.1212999999999 AuxInfo=1/0/N:13,15,16,14,10,8,9,11,12,7,4,5,6,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.2,15.1,16.1/rA:28O1O1ONNNN2C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;;;s4;s5s7s8;s4s7;s1s6s8;s2s5s6;s4;s3s10;s5;s6;s13;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.620422 0.000000 5.859598 7.958830 0.000000 3.096544 5.414604 2.995493 0.000000 4.154005 2.300667 5.829459 3.580235 0.000000 2.305046 2.315408 6.597337 3.756975 2.442351 0.000000 4.699842 4.797617 3.562941 2.292881 2.507517 4.152519 0.000000 2.389798 4.046044 4.257383 1.401470 2.448324 2.388699 2.310941 0.000000 3.675519 3.551091 4.485835 2.254507 1.393456 2.782604 1.384930 1.426783 0.000000 4.389128 5.734154 2.407718 1.385556 3.563550 4.555179 1.382469 2.240520 2.193712 0.000000 1.215676 3.653006 5.485550 2.583759 2.940223 1.437073 3.691080 1.445184 2.534923 3.661648 0.000000 3.639353 1.216167 6.802051 4.201080 1.429090 1.429169 3.771635 2.829926 2.443443 4.586601 2.557456 0.000000 3.123864 6.544613 3.082607 1.463558 4.937495 4.576016 3.711929 2.542915 3.677501 2.559515 3.180891 5.335709 0.000000 5.650530 7.192816 1.430908 2.556793 4.966254 6.042517 2.534686 3.692209 3.641816 1.497705 5.069570 6.066391 3.141536 0.000000 5.636820 2.797582 6.512541 4.736752 1.482951 3.809112 3.018073 3.808594 2.494235 4.341739 4.423155 2.520260 6.171305 5.534193 0.000000 2.772354 2.728769 7.934369 5.068033 3.776538 1.489639 5.642139 3.772966 4.270621 5.992001 2.513113 2.466743 5.647393 7.463098 4.986724 0.000000 3.516982 7.004338 3.606221 2.125269 5.442001 5.033830 4.210397 3.119472 4.211701 3.061186 3.666722 5.815419 1.106371 3.469401 6.655202 6.038942 0.000000 4.074063 7.385820 2.354929 2.124142 5.646742 5.498032 4.079409 3.373210 4.323462 2.782662 4.130942 6.175032 1.109645 2.883894 6.771571 6.593422 1.798477 0.000000 2.402207 6.405146 3.986116 2.127254 5.125666 4.247329 4.385221 2.697793 4.037564 3.419733 2.818507 5.240521 1.112214 4.172279 6.483662 5.097918 1.786302 1.809396 0.000000 5.910567 7.752924 2.003967 2.935656 5.581112 6.494698 3.252676 4.149552 4.254267 2.171221 5.445402 6.613967 3.211904 1.111159 6.196211 7.869041 3.175916 3.005171 4.320293 0.000000 6.527492 7.453362 2.094363 3.453827 5.159892 6.616285 2.657422 4.380967 3.980258 2.159420 5.813513 6.412717 4.218804 1.110237 5.430179 8.083347 4.554102 3.953646 5.218604 1.815018 0.000000 6.097033 2.343178 7.580506 5.658883 2.134154 4.005642 4.101074 4.582436 3.407972 5.393748 4.918435 2.583137 7.053031 6.628097 1.107099 4.918668 7.529289 7.713103 7.254078 7.275281 6.536544 0.000000 6.116523 3.556394 6.532520 4.899959 2.133364 4.441871 3.006160 4.148572 2.802815 4.333808 4.915572 3.245797 6.338829 5.381301 1.104673 5.657057 6.674232 6.939953 6.795774 5.910946 5.184115 1.799804 0.000000 6.107490 3.560404 6.239375 4.903389 2.133417 4.440456 2.998516 4.150643 2.801687 4.331527 4.911985 3.247322 6.343853 5.377684 1.104582 5.654387 6.949886 6.783731 6.694787 6.182375 5.137236 1.799999 1.791515 0.000000 2.297861 3.817903 7.962776 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5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13241 0.85927 0.96682 0.84576 1.30722 1.06428 1.04937 0.43860 0.20742 0.37228 1.13242 0.85927 0.96881 0.83647 1.12069 1.22904 1.07102 0.25768 0.36767 0.38747 1.13230 0.85955 0.94403 0.89263 1.29270 1.19252 0.97449 0.51457 0.42933 0.19388 1.15920 0.83098 0.83147 0.71045 0.97775 0.99745 1.10940 0.08267 0.07603 0.38507 1.15915 0.83109 0.81955 0.71887 0.95482 0.97036 1.16887 0.03729 0.10948 0.41268 1.15927 0.83098 0.82665 0.72483 0.96586 0.95439 1.14422 0.11401 0.07758 0.43402 1.15981 0.83026 0.88589 0.76987 0.90452 1.09497 0.90679 -0.04147 0.27370 0.31633 1.17414 0.81407 0.74430 0.34357 0.83054 0.89796 0.92085 -0.05490 -0.01587 0.24330 1.17427 0.81407 0.76319 0.32096 0.85435 0.89454 0.84300 -0.05899 0.10047 0.20896 1.17439 0.81414 0.77537 0.29201 0.91577 0.79817 0.83396 -0.12397 0.11315 0.22340 1.17441 0.81390 0.78752 0.18061 0.88333 0.87390 0.78427 0.11114 0.07077 0.15497 1.17439 0.81437 0.78636 0.15068 0.86512 0.85430 0.80732 0.06998 0.12054 0.15620 1.17419 0.81440 0.73084 0.73272 0.97445 0.76797 0.96352 0.18692 0.08636 0.22079 1.17432 0.81422 0.74008 0.65990 0.86017 0.94781 0.81605 0.11404 0.21126 0.09914 1.17424 0.81438 0.73393 0.71070 0.99076 0.74091 0.95689 0.20112 0.08383 0.21076 1.17424 0.81437 0.73365 0.70429 0.78470 0.94268 0.95904 0.09058 0.18447 0.21828 0.50885 0.25044 0.50075 0.22460 0.49891 0.21825 0.50969 0.26073 0.50902 0.24699 0.50071 0.22909 0.50889 0.24506 0.50902 0.24634 0.50150 0.22971 0.50826 0.24190 0.50833 0.24228 0.48905 0.16040 2.8262 -0.4161 -0.1971 2.8635 -97.0864 -96.0606 -89.4121 -3.9929 -0.7310 2.5140 -2.9000 -1.8743 4.7743 -3.9929 -0.7310 2.5140 -1.2695 -41.8938 -14.9495 11.0553 13.2617 -9.3726 9.8702 -5.0131 3.7679 7.8339 -3475.4081 -1399.5623 -173.7349 -411.7072 28.4023 -52.7539 108.9185 -26.6582 109.8333 -806.0416 -499.2969 -263.2473 67.7032 -9.0984 -40.4335 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 0 212.1212999999999 AuxInfo=1/0/N:13,15,16,14,10,8,9,11,12,7,4,5,6,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.2,15.1,16.1/rA:28O1O1ONNNN2C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;;;s4;s5s7s8;s4s7;s1s6s8;s2s5s6;s4;s3s10;s5;s6;s13;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.716445 0.000000 6.050551 7.976588 0.000000 3.128294 5.460506 3.151826 0.000000 4.201761 2.346939 5.773988 3.563644 0.000000 2.371942 2.345069 6.652524 3.752646 2.417115 0.000000 4.734712 4.814603 3.520518 2.288598 2.475248 4.117519 0.000000 2.426638 4.095553 4.353761 1.402094 2.441832 2.378200 2.309190 0.000000 3.696207 3.588793 4.478369 2.233191 1.386771 2.741581 1.385505 1.406218 0.000000 4.424691 5.756700 2.477719 1.389607 3.527376 4.531843 1.368397 2.239407 2.173189 0.000000 1.271388 3.697354 5.608278 2.591133 2.931577 1.439219 3.680995 1.441807 2.506724 3.661204 0.000000 3.709215 1.263591 6.791859 4.198627 1.414778 1.426999 3.737475 2.832417 2.423166 4.559466 2.567162 0.000000 3.184155 6.632242 3.320274 1.476342 4.949410 4.625458 3.712148 2.572053 3.675001 2.561710 3.236652 5.377047 0.000000 5.671373 7.217021 1.481128 2.547048 4.935111 6.019130 2.533800 3.686357 3.629588 1.498668 5.065071 6.040723 3.103991 0.000000 5.677274 2.829672 6.366659 4.701177 1.475560 3.780916 2.963743 3.790326 2.485658 4.279596 4.407014 2.499961 6.157751 5.476399 0.000000 2.810439 2.722895 8.000850 5.057456 3.745059 1.481661 5.599152 3.752004 4.221989 5.963301 2.499442 2.455246 5.697369 7.434254 4.955139 0.000000 3.648780 7.130957 3.824652 2.131198 5.467199 5.137179 4.182260 3.168869 4.210808 3.020871 3.777177 5.892918 1.104629 3.365909 6.642191 6.159666 0.000000 4.085805 7.411306 2.607207 2.110474 5.604213 5.488235 4.051203 3.356223 4.279012 2.774540 4.132657 6.155234 1.101303 2.855919 6.703349 6.585478 1.802407 0.000000 2.414136 6.467162 4.222202 2.101817 5.113649 4.271174 4.365145 2.684961 4.003745 3.404873 2.836487 5.258743 1.100000 4.134694 6.454151 5.125589 1.789105 1.811425 0.000000 5.826967 7.819445 2.044327 2.838344 5.603566 6.453697 3.317583 4.102146 4.269474 2.164446 5.382640 6.616369 2.989642 1.102686 6.237201 7.810910 2.898496 2.773052 4.088477 0.000000 6.521235 7.427432 2.153555 3.413520 5.085016 6.547784 2.616386 4.338683 3.933206 2.118232 5.771322 6.338581 4.163547 1.105116 5.327880 8.009137 4.366182 3.959154 5.181104 1.798545 0.000000 6.099923 2.313726 7.425268 5.598510 2.089429 3.935333 4.032111 4.531209 3.367297 5.314828 4.863020 2.515727 7.018356 6.558008 1.099531 4.845420 7.502850 7.623936 7.199817 7.299145 6.426682 0.000000 6.148660 3.594667 6.381835 4.849362 2.123235 4.412737 2.935666 4.119520 2.786321 4.251952 4.893458 3.228571 6.303369 5.305998 1.102777 5.627596 6.631831 6.861152 6.738099 5.972602 5.013772 1.807133 0.000000 6.138917 3.578000 6.031989 4.865382 2.124505 4.404096 2.953611 4.131353 2.800244 4.272387 4.889903 3.218924 6.322032 5.319349 1.102956 5.611808 6.920039 6.700850 6.667829 6.215089 5.090583 1.806463 1.791549 0.000000 2.262576 3.801371 8.026488 5.049539 4.507207 2.091829 6.021186 3.911148 4.700424 6.145402 2.488145 3.364142 5.403766 7.551200 5.833370 1.099611 5.824448 6.300102 4.671571 7.821846 8.248968 5.840205 6.458306 6.449907 0.000000 3.586898 2.669295 8.722359 5.701932 4.055942 2.127069 6.067487 4.380892 4.698708 6.529728 3.236758 2.722661 6.391308 8.007840 5.109768 1.101932 6.714295 7.348960 5.891616 8.331461 8.509921 4.854904 5.663103 5.917563 1.811234 0.000000 3.550671 2.704788 8.438439 5.688728 4.066659 2.129082 6.061877 4.374653 4.699021 6.519026 3.219479 2.741943 6.375713 7.988023 5.125366 1.102305 6.963780 7.163675 5.777445 8.474774 8.529986 4.883544 5.949464 5.652140 1.809014 1.786009 0.000000 6.252175 7.748734 0.991376 3.468903 5.572605 6.610873 3.432423 4.454999 4.393984 2.699768 5.704220 6.625895 3.879666 2.027964 6.046086 7.966342 4.549145 3.219069 4.660032 2.875503 2.404799 7.082428 6.161933 5.560986 8.078528 8.726448 8.285271 0.000000 0.9250603 0.3832395 0.2791271 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 37500 LenC2= 6650 LenP2D= 22362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.33D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -793.533803872364 -793.191568532830 0.342235339534 -793.790047904420 -0.598479371590 -793.850760173109 -0.060712268689 -793.870869598273 -0.020109425164 -793.877113660501 -0.006244062228 -793.878009458274 -0.000895797773 -793.878052281862 -0.000042823587 -793.878061560459 -0.000009278597 -793.878050283850 0.000011276608 -793.878049423655 0.000000860196 -793.878050715087 -0.000001291432 -793.878050722058 -0.000000006971 -793.878050760896 -0.000000038838 -793.878050764382 -0.000000003486 -793.878050764490 -0.000000000108 -793.878050764527 -0.000000000037 -793.878050764537 -0.000000000010 -793.878050765 18 7.906523024169e+02 -4.134507312284e+03 1.410261666438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.11191330e+00 -1.63697728e-01 -7.75590442e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.001467814 0.078069527 -0.014414510 -0.059357894 -0.030877006 0.001365699 0.017442433 0.015519611 -0.021587477 -0.003149935 -0.003228088 -0.003172656 0.006512844 -0.000239285 0.000074825 -0.001789049 -0.006532233 0.001225913 0.002919472 0.002775725 -0.000719996 -0.002181375 -0.016429140 0.003509327 -0.002006402 0.020996535 -0.002843543 -0.011427122 -0.017502647 0.006148074 0.003104217 -0.063991497 0.011389949 0.051712703 0.024104429 -0.000657061 0.005671340 0.016579182 -0.005340815 -0.001755540 -0.002843695 0.014841051 -0.001677084 -0.001694431 0.000200375 -0.000710129 0.001618317 -0.000237277 -0.000215431 -0.000894945 -0.000034706 -0.004369532 -0.003347161 0.003987985 0.002458395 -0.007094148 0.004532525 -0.002604024 -0.004912459 -0.000534340 -0.007264255 0.001187957 0.005651277 0.003056897 0.006364379 -0.000825754 0.000419175 0.001232758 -0.000677116 0.000362703 0.001364241 0.000245422 0.005045722 -0.005235355 0.001232971 0.001051570 -0.001643403 -0.000376074 0.000905443 -0.001356927 0.000956520 -0.000687332 -0.001990241 -0.003940588 0.078069527 0.016031931 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -793.890508523175 -793.890551208954 -0.000042685779 -793.890549908948 0.000001300006 -793.890588351624 -0.000038442676 -793.890588619484 -0.000000267860 -793.890588638821 -0.000000019337 -793.890588754956 -0.000000116135 -793.890588768635 -0.000000013679 -793.890588769300 -0.000000000665 -793.890588769341 -0.000000000042 -793.890588769339 0.000000000002 -793.890588769368 -0.000000000029 -793.890588769 12 7.903942861142e+02 -4.127279445995e+03 1.406673469305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.783838 -18.752486 -18.747862 -14.088053 -14.071205 -14.063611 -14.017581 -10.044685 -10.026860 -9.989778 -9.987821 -9.976033 -9.961419 -9.945463 -9.935703 -9.925661 -0.990798 -0.971328 -0.957865 -0.945603 -0.899281 -0.862887 -0.837122 -0.742274 -0.691773 -0.675612 -0.659385 -0.646931 -0.595852 -0.587779 -0.540932 -0.534008 -0.499167 -0.470585 -0.461949 -0.452490 -0.437464 -0.427455 -0.413653 -0.409989 -0.408809 -0.402110 -0.384790 -0.378271 -0.374772 -0.370364 -0.356844 -0.349380 -0.347030 -0.346608 -0.307913 -0.288240 -0.258382 -0.255099 -0.245176 -0.241773 -0.236567 -0.219033 -0.202068 -0.083805 -0.032637 -0.027976 0.039012 0.060188 0.069605 0.071992 0.077854 0.085056 0.090484 0.101237 0.106717 0.120310 0.127901 0.132744 0.135775 0.143657 0.159047 0.162742 0.168307 0.173592 0.175996 0.177346 0.188658 0.197961 0.203030 0.209587 0.217575 0.225717 0.236334 0.243840 0.258609 0.261988 0.272996 0.278281 0.290221 0.296262 0.297250 0.308656 0.318438 0.322839 0.330860 0.334708 0.348571 0.357988 0.364766 0.380430 0.383768 0.399721 0.419016 0.421681 0.425065 0.449982 0.458321 0.474508 0.478851 0.495593 0.515677 0.526864 0.549178 0.583489 0.588191 0.614577 0.618171 0.639357 0.647504 0.671138 0.685794 0.723380 0.731690 0.767565 0.769864 0.781031 0.803266 0.817516 0.822594 0.847717 0.861612 0.882186 0.883415 0.895219 0.908868 0.919612 0.942842 0.973872 1.000992 1.015650 1.038847 1.052328 1.062368 1.072820 1.083303 1.094402 1.110567 1.123680 1.150110 1.158977 1.163859 1.218281 1.226025 1.267569 1.277931 1.419839 1.432172 1.440266 1.518547 1.620757 1.674428 1.707490 22.321312 22.390081 22.449370 22.533449 22.549948 22.557524 22.572112 22.601565 22.693039 31.462606 31.483005 31.495466 31.551580 41.451254 41.547494 41.556839 29.119147 29.117570 29.117510 22.045062 22.044899 22.045730 22.046614 15.958953 15.956414 15.952618 15.954885 15.958563 15.951361 15.956743 15.957084 15.956963 2.091442 2.023975 2.502850 2.511212 2.199986 2.193628 2.053695 1.764156 1.621673 1.595093 1.769274 1.739438 1.757898 1.754791 1.664844 1.510359 1.635344 1.609556 1.173896 1.706651 1.295776 1.449399 1.553518 1.372610 1.397053 1.467120 1.706756 1.621354 1.151271 1.816990 1.414842 1.350215 1.444929 1.701818 2.074574 1.654736 1.870538 1.887964 2.258039 2.298649 2.032162 2.452171 1.904783 2.012133 2.202333 2.120772 1.486905 1.921869 2.188506 1.857464 1.501483 1.757253 1.352622 1.836227 1.477533 1.383303 1.821449 1.381123 1.636411 1.851775 1.045369 1.698114 0.947591 1.482143 0.959953 1.953148 1.526640 1.495359 1.581775 1.663878 1.578380 1.452509 1.315961 1.764624 1.682223 1.848642 2.027137 2.057830 1.604005 1.771618 1.623927 1.925519 1.942887 2.382344 1.953118 1.525912 1.930336 2.336399 1.974610 1.433291 2.121962 2.084872 2.036859 1.659140 2.190195 2.460489 2.802764 2.359363 2.253073 2.514785 2.685039 3.091811 2.425010 2.526917 2.320437 2.256328 2.157033 2.404666 2.375845 2.347989 2.318397 2.465871 2.663873 2.747307 2.583119 2.675702 2.799885 2.569886 3.006171 3.005205 2.866611 2.779331 3.030158 2.794238 2.987041 2.791989 2.830841 2.744778 2.683554 2.649098 2.697696 2.899944 2.568847 2.726063 2.543801 2.607112 2.698294 2.646278 2.878622 2.860901 2.727568 2.799615 2.961424 2.889560 2.872259 3.885413 4.007447 4.111268 4.351720 4.764965 5.193591 5.207358 57.403279 57.404487 57.408932 57.393342 57.392485 57.395831 57.388033 57.395950 57.395882 80.073347 80.072514 80.072013 80.069411 105.852280 105.844522 105.843080 7.903942861142D+02 PT2212S 2017-12-17T15:38:27.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O N N N N C C C C C C C C C H H H H H H H H H H H H -0.243430 -0.230536 -0.425981 -0.160460 -0.182150 -0.231807 -0.100662 0.102046 0.085170 0.183628 0.165172 0.200743 -0.652155 -0.436993 -0.617517 -0.606297 0.240704 0.274653 0.282836 0.229585 0.243984 0.270200 0.246047 0.244636 0.268792 0.249842 0.249393 0.350555 0.00000 -14.06361 -14.01758 -10.04468 -10.02686 -9.98978 -9.98782 -9.97603 -9.96142 -9.94546 -9.93570 -9.92566 -0.99080 -0.97133 -0.95787 -0.94560 -0.89928 -0.86289 -0.83712 -0.74227 -0.69177 -0.67561 -0.65938 -0.64693 -0.59585 -0.58778 -0.54093 -0.53401 -0.49917 -0.47059 -0.46195 -0.45249 -0.43746 -0.42746 -0.41365 -0.40999 -0.40881 -0.40211 -0.38479 -0.37827 -0.37477 -0.37036 -0.35684 -0.34938 -0.34703 -0.34661 -0.30791 -0.28824 -0.25838 -0.25510 -0.24518 -0.24177 -0.23657 -0.21903 -0.20207 -0.08381 -0.03264 -0.02798 0.03901 0.06019 0.06960 0.07199 0.07785 0.08506 0.09048 0.10124 0.10672 0.12031 0.12790 0.13274 0.13578 0.14366 0.15905 0.16274 0.16831 0.17359 0.17600 0.17735 0.18866 0.19796 0.20303 0.20959 0.21757 0.22572 0.23633 0.24384 0.25861 0.26199 0.27300 0.27828 0.29022 0.29626 0.29725 0.30866 0.31844 0.32284 0.33086 0.33471 0.34857 0.35799 0.36477 0.38043 0.38377 0.39972 0.41902 0.42168 0.42507 0.44998 0.45832 0.47451 0.47885 0.49559 0.51568 0.52686 0.54918 0.58349 0.58819 0.61458 0.61817 0.63936 0.64750 0.67114 0.68579 0.72338 0.73169 0.76757 0.76986 0.78103 0.80327 0.81752 0.82259 0.84772 0.86161 0.88219 0.88341 0.89522 0.90887 0.91961 0.94284 0.97387 1.00099 1.01565 1.03885 1.05233 1.06237 1.07282 1.08330 1.09440 1.11057 1.12368 1.15011 1.15898 1.16386 1.21828 1.22603 1.26757 1.27793 1.41984 1.43217 1.44027 1.51855 1.62076 1.67443 1.70749 22.32131 22.39008 22.44937 22.53345 22.54995 22.55752 22.57211 22.60156 22.69304 31.46261 31.48301 31.49547 31.55158 41.45125 41.54749 41.55684 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78384 -18.75249 -18.74786 -14.08805 -14.07120 -14.06361 -14.01758 -10.04468 -10.02686 -9.98978 -9.98782 -9.97603 -9.96142 -9.94546 -9.93570 -9.92566 -0.99080 -0.97133 -0.95787 -0.94560 -0.89928 -0.86289 -0.83712 -0.74227 -0.69177 -0.67561 -0.65938 -0.64693 -0.59585 -0.58778 -0.54093 -0.53401 -0.49917 -0.47059 -0.46195 -0.45249 -0.43746 -0.42746 -0.41365 -0.40999 -0.40881 -0.40211 -0.38479 -0.37827 -0.37477 -0.37036 -0.35684 -0.34938 -0.34703 -0.34661 -0.30791 -0.28824 -0.25838 -0.25510 -0.24518 -0.24177 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0.12005 0.09883 0.09923 0.04955 0.04014 0.00809 0.06891 -0.10018 0.17088 -0.03805 0.01188 -0.03528 -0.00362 -0.01063 0.00840 0.00486 0.00015 -0.00290 0.01139 0.00779 0.00138 -0.00249 -0.00526 0.01266 -0.03961 -0.00323 0.00332 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13252 0.85918 0.97133 0.86994 1.30283 1.02248 1.04971 0.45270 0.22776 0.39018 1.13251 0.85919 0.97212 0.85975 1.08940 1.21989 1.07323 0.27279 0.38395 0.40349 1.13240 0.85946 0.94992 0.90890 1.26699 1.18248 0.97473 0.51385 0.41279 0.23332 1.15922 0.83097 0.83127 0.71843 0.97343 0.99443 1.10963 0.08500 0.08404 0.38922 1.15913 0.83109 0.82136 0.70643 0.96170 0.97948 1.16272 0.02944 0.10246 0.40633 1.15926 0.83099 0.82726 0.72049 0.97238 0.95517 1.13670 0.11426 0.07456 0.43025 1.15980 0.83026 0.88660 0.76719 0.90673 1.10025 0.90581 -0.04123 0.26569 0.31324 1.17413 0.81405 0.74648 0.32584 0.83770 0.90285 0.91597 -0.06795 -0.02369 0.23252 1.17424 0.81405 0.76425 0.30893 0.85524 0.90143 0.85019 -0.05775 0.09926 0.20718 1.17439 0.81412 0.77656 0.28414 0.91758 0.80230 0.83152 -0.12955 0.10958 0.22330 1.17448 0.81393 0.78454 0.22221 0.87294 0.85953 0.77480 0.12101 0.06072 0.16592 1.17443 0.81438 0.78570 0.16146 0.85874 0.84327 0.80323 0.06511 0.12475 0.16496 1.17421 0.81437 0.73423 0.73248 0.97019 0.76686 0.96666 0.18723 0.08822 0.21206 1.17434 0.81421 0.73778 0.67638 0.85393 0.98667 0.77252 0.11643 0.23403 0.07650 1.17423 0.81436 0.73576 0.70945 0.99751 0.73777 0.96007 0.19503 0.07938 0.21086 1.17424 0.81434 0.73568 0.70307 0.78345 0.94791 0.96121 0.08386 0.17878 0.21782 0.50936 0.25000 0.50631 0.22208 0.50259 0.20647 0.51263 0.25800 0.51005 0.24653 0.50318 0.22456 0.50914 0.24373 0.50930 0.24524 0.50402 0.22738 0.50834 0.24001 0.50846 0.24076 0.48700 0.16454 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 O O O N N N N C C C C C C C C C H H H H H H H H H H H H -0.278644 -0.266313 -0.434839 -0.175631 -0.160143 -0.221330 -0.094351 0.142102 0.082973 0.196046 0.149913 0.203964 -0.646520 -0.442791 -0.614413 -0.600359 0.240636 0.271617 0.290944 0.229378 0.243416 0.272256 0.247134 0.245462 0.268604 0.251649 0.250781 0.348456 0.00000 1.12420506e+00 -2.12280943e-01 1.50915802e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8574 -0.5396 0.3836 2.9331 -100.8532 -96.1370 -90.2834 -3.4779 1.6846 3.4089 -5.0953 -0.3791 5.4745 -3.4779 1.6846 3.4089 -10.7512 -44.0409 -12.0036 22.2419 17.6844 4.2871 6.9210 -7.9937 4.2460 10.8103 -3578.5787 -1418.7680 -179.3832 -377.4798 87.3131 -37.7025 97.5669 -17.2655 99.2047 -797.8828 -520.3224 -264.0760 75.3517 -8.4430 -46.0547 0 -793.8905888 4.575E-9 5.255E-5 -3.7882512,-0.2818808,4.0701321,-2.58574,1.2524263,2.5344351 C01 [X(C9H12N4O3)] 1.1242051 -0.2122809 0.1509158 @ 0.000037906 -0.000119399 0.000038122 0.000049693 -0.000005868 0.000023822 -0.000095451 -0.000026257 -0.000014437 -0.000049854 -0.000060420 -0.000070145 -0.000072242 0.000045592 0.000005865 0.000066728 0.000101471 0.000008305 -0.000022139 -0.000023230 -0.000017142 0.000123663 0.000147811 0.000090088 0.000090130 -0.000142259 0.000015246 0.000027519 0.000057889 0.000010691 -0.000220592 -0.000026052 -0.000082937 -0.000033252 0.000055524 -0.000058373 0.000014184 -0.000030926 0.000100837 0.000020648 -0.000016875 0.000014471 0.000014603 -0.000030086 0.000006367 -0.000009692 -0.000006392 -0.000006880 -0.000017283 -0.000003789 -0.000011547 -0.000020067 0.000022837 -0.000047626 -0.000003053 0.000021427 -0.000039540 0.000015979 0.000005191 -0.000002957 0.000017583 0.000009299 -0.000022656 0.000003031 -0.000007346 0.000004627 -0.000000464 0.000006365 0.000012069 0.000001047 0.000006229 -0.000008848 0.000004038 -0.000001575 0.000004218 0.000005004 -0.000001129 0.000013406 0.000007907 -0.000012161 0.000005813 0.000044427 0.000034130 0.000029139 212.1212999999999 AuxInfo=1/0/N:13,15,16,14,10,8,9,11,12,7,4,5,6,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.2,15.1,16.1/rA:28O1O1ONNNN2C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;;;s4;s5s7s8;s4s7;s1s6s8;s2s5s6;s4;s3s10;s5;s6;s13;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000235295 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H12N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.1212999999999 0 1 AuxInfo=1/0/N:13,15,16,14,10,8,9,11,12,7,4,5,6,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.2,15.1,16.1/rA:28O1O1ONNNN2C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;;;s4;s5s7s8;s4s7;s1s6s8;s2s5s6;s4;s3s10;s5;s6;s13;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27599.inp" -scrdir="/scratch/" chk=000235295-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000235295 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000252 0.000058 0.036436 0.009165 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.074288e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1136.3211323926 184 432 184 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 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 0 212.1212999999999 AuxInfo=1/0/N:13,15,16,14,10,8,9,11,12,7,4,5,6,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.2,15.1,16.1/rA:28O1O1ONNNN2C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;;;s4;s5s7s8;s4s7;s1s6s8;s2s5s6;s4;s3s10;s5;s6;s13;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.716445 0.000000 6.050551 7.976588 0.000000 3.128294 5.460506 3.151826 0.000000 4.201761 2.346938 5.773989 3.563643 0.000000 2.371942 2.345069 6.652524 3.752646 2.417114 0.000000 4.734711 4.814602 3.520519 2.288597 2.475248 4.117519 0.000000 2.426638 4.095553 4.353761 1.402094 2.441832 2.378200 2.309189 0.000000 3.696207 3.588792 4.478369 2.233191 1.386771 2.741581 1.385505 1.406218 0.000000 4.424690 5.756700 2.477720 1.389607 3.527376 4.531842 1.368397 2.239407 2.173189 0.000000 1.271388 3.697354 5.608278 2.591133 2.931577 1.439219 3.680994 1.441807 2.506724 3.661204 0.000000 3.709215 1.263591 6.791859 4.198626 1.414778 1.426999 3.737474 2.832417 2.423166 4.559465 2.567161 0.000000 3.184154 6.632242 3.320274 1.476342 4.949409 4.625457 3.712147 2.572053 3.675001 2.561710 3.236651 5.377045 0.000000 5.671373 7.217021 1.481128 2.547047 4.935111 6.019129 2.533801 3.686357 3.629588 1.498668 5.065071 6.040723 3.103991 0.000000 5.677275 2.829672 6.366659 4.701177 1.475561 3.780917 2.963743 3.790326 2.485658 4.279596 4.407014 2.499962 6.157751 5.476399 0.000000 2.810440 2.722895 8.000851 5.057457 3.745059 1.481662 5.599152 3.752005 4.221989 5.963301 2.499442 2.455246 5.697369 7.434254 4.955140 0.000000 3.648780 7.130957 3.824651 2.131199 5.467199 5.137179 4.182260 3.168869 4.210809 3.020871 3.777178 5.892919 1.104628 3.365909 6.642191 6.159667 0.000000 4.085804 7.411306 2.607207 2.110474 5.604213 5.488235 4.051203 3.356223 4.279012 2.774540 4.132658 6.155233 1.101304 2.855919 6.703349 6.585478 1.802407 0.000000 2.414136 6.467162 4.222201 2.101817 5.113649 4.271174 4.365145 2.684961 4.003745 3.404872 2.836488 5.258743 1.100000 4.134694 6.454151 5.125589 1.789105 1.811425 0.000000 5.826966 7.819445 2.044327 2.838343 5.603566 6.453696 3.317583 4.102146 4.269474 2.164446 5.382639 6.616368 2.989642 1.102686 6.237201 7.810911 2.898496 2.773052 4.088476 0.000000 6.521234 7.427431 2.153555 3.413519 5.085016 6.547783 2.616385 4.338682 3.933206 2.118232 5.771322 6.338580 4.163547 1.105116 5.327879 8.009137 4.366182 3.959154 5.181104 1.798546 0.000000 6.099923 2.313726 7.425269 5.598510 2.089430 3.935334 4.032111 4.531209 3.367297 5.314828 4.863020 2.515727 7.018356 6.558008 1.099532 4.845421 7.502851 7.623937 7.199818 7.299145 6.426682 0.000000 6.148660 3.594667 6.381836 4.849361 2.123236 4.412737 2.935666 4.119519 2.786321 4.251952 4.893458 3.228571 6.303368 5.305998 1.102777 5.627596 6.631832 6.861152 6.738099 5.972602 5.013771 1.807133 0.000000 6.138917 3.577999 6.031989 4.865382 2.124506 4.404096 2.953611 4.131354 2.800244 4.272387 4.889902 3.218924 6.322032 5.319349 1.102955 5.611808 6.920040 6.700850 6.667829 6.215089 5.090583 1.806463 1.791549 0.000000 2.262576 3.801371 8.026488 5.049539 4.507206 2.091828 6.021185 3.911148 4.700424 6.145402 2.488144 3.364142 5.403766 7.551200 5.833370 1.099611 5.824448 6.300102 4.671571 7.821845 8.248967 5.840205 6.458306 6.449907 0.000000 3.586899 2.669296 8.722358 5.701932 4.055942 2.127069 6.067486 4.380892 4.698708 6.529727 3.236758 2.722661 6.391307 8.007840 5.109768 1.101932 6.714295 7.348960 5.891616 8.331461 8.509920 4.854904 5.663103 5.917563 1.811234 0.000000 3.550672 2.704789 8.438439 5.688728 4.066659 2.129082 6.061877 4.374654 4.699021 6.519025 3.219478 2.741943 6.375713 7.988023 5.125367 1.102305 6.963781 7.163675 5.777445 8.474774 8.529985 4.883544 5.949465 5.652140 1.809014 1.786010 0.000000 6.252175 7.748733 0.991377 3.468902 5.572605 6.610873 3.432423 4.454999 4.393983 2.699768 5.704220 6.625894 3.879666 2.027964 6.046085 7.966342 4.549145 3.219069 4.660032 2.875504 2.404799 7.082428 6.161932 5.560986 8.078527 8.726448 8.285271 0.000000 C9H12N4O3 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 0 212.1212999999999 AuxInfo=1/0/N:13,15,16,14,10,8,9,11,12,7,4,5,6,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.2,15.1,16.1/rA:28O1O1ONNNN2C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;;;s4;s5s7s8;s4s7;s1s6s8;s2s5s6;s4;s3s10;s5;s6;s13;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9250603 0.3832395 0.2791271 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= 37500 LenC2= 6650 LenP2D= 22362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.33D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -793.535769242052 -793.032743980415 0.503025261637 -793.585986202902 -0.553242222487 -793.878202773206 -0.292216570304 -793.881344897683 -0.003142124476 -793.889447573499 -0.008102675816 -793.890400996221 -0.000953422722 -793.890525103910 -0.000124107689 -793.890555520868 -0.000030416958 -793.890557815361 -0.000002294493 -793.890606185554 -0.000048370194 -793.890605963685 0.000000221869 -793.890606564623 -0.000000600938 -793.890606643032 -0.000000078409 -793.890606677177 -0.000000034146 -793.890606679889 -0.000000002711 -793.890606680115 -0.000000000226 -793.890606680138 -0.000000000023 -793.890606680123 0.000000000015 -793.890606680 19 7.903941631731e+02 -4.127279418410e+03 1.406673516164e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022815. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.48D-15 1.15D-09 XBig12= 3.72D+02 1.30D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.48D-15 1.15D-09 XBig12= 2.22D+02 1.99D+00. 84 vectors produced by pass 2 Test12= 8.48D-15 1.15D-09 XBig12= 6.16D-01 7.05D-02. 84 vectors produced by pass 3 Test12= 8.48D-15 1.15D-09 XBig12= 2.95D-04 1.64D-03. 63 vectors produced by pass 4 Test12= 8.48D-15 1.15D-09 XBig12= 4.27D-08 1.78D-05. 11 vectors produced by pass 5 Test12= 8.48D-15 1.15D-09 XBig12= 3.53D-12 2.31D-07. 2 vectors produced by pass 6 Test12= 8.48D-15 1.15D-09 XBig12= 7.76D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 412 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.922 0.480 149.592 -3.944 0.785 76.665 331.542 -2.259 328.738 -8.926 -0.260 123.365 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1532.500S 2017-12-17T15:45:07.000+01:00 -18.78385 -18.75248 -18.74787 -14.08805 -14.07122 -14.06360 -14.01758 -10.04469 -10.02685 -9.98978 -9.98783 -9.97604 -9.96141 -9.94546 -9.93571 -9.92566 -0.99080 -0.97133 -0.95786 -0.94560 -0.89928 -0.86289 -0.83712 -0.74227 -0.69177 -0.67561 -0.65938 -0.64693 -0.59585 -0.58778 -0.54093 -0.53401 -0.49917 -0.47059 -0.46195 -0.45249 -0.43747 -0.42745 -0.41365 -0.40999 -0.40881 -0.40211 -0.38479 -0.37827 -0.37477 -0.37036 -0.35685 -0.34938 -0.34703 -0.34661 -0.30791 -0.28824 -0.25838 -0.25510 -0.24518 -0.24178 -0.23656 -0.21903 -0.20207 -0.08380 -0.03264 -0.02797 0.03901 0.06019 0.06961 0.07199 0.07785 0.08505 0.09048 0.10124 0.10672 0.12031 0.12790 0.13274 0.13577 0.14365 0.15907 0.16274 0.16828 0.17360 0.17597 0.17735 0.18865 0.19798 0.20306 0.20958 0.21758 0.22571 0.23632 0.24384 0.25863 0.26200 0.27300 0.27828 0.29023 0.29627 0.29733 0.30866 0.31845 0.32283 0.33088 0.33470 0.34856 0.35800 0.36477 0.38043 0.38375 0.39970 0.41900 0.42170 0.42508 0.44996 0.45831 0.47453 0.47890 0.49563 0.51567 0.52686 0.54913 0.58348 0.58818 0.61458 0.61817 0.63935 0.64753 0.67114 0.68578 0.72341 0.73168 0.76756 0.76984 0.78102 0.80326 0.81747 0.82257 0.84770 0.86161 0.88219 0.88340 0.89521 0.90887 0.91961 0.94283 0.97388 1.00097 1.01564 1.03891 1.05233 1.06235 1.07281 1.08330 1.09439 1.11061 1.12369 1.15012 1.15898 1.16389 1.21828 1.22604 1.26760 1.27794 1.41987 1.43214 1.44026 1.51855 1.62076 1.67443 1.70749 22.32131 22.39008 22.44937 22.53345 22.54994 22.55752 22.57211 22.60156 22.69304 31.46261 31.48301 31.49546 31.55158 41.45125 41.54749 41.55685 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 O O O N N N N C C C C C C C C C H H H H H H H H H H H H -0.278672 -0.266246 -0.434837 -0.175557 -0.160313 -0.221448 -0.094360 0.142023 0.083195 0.195832 0.150035 0.203969 -0.646470 -0.442708 -0.614383 -0.600393 0.240619 0.271617 0.290929 0.229372 0.243425 0.272264 0.247132 0.245476 0.268594 0.251655 0.250790 0.348461 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 O O O N N N N C C C C C C C C C -0.278672 -0.266246 -0.086376 -0.175557 -0.160313 -0.221448 -0.094360 0.142023 0.083195 0.195832 0.150035 0.203969 0.156696 0.030089 0.150487 0.170645 0.00000 1.08402646e+00 3.78102784e-01 -1.15954269e-01 1.88922014e+02 4.80275236e-01 1.49592170e+02 -3.94363717e+00 7.84516306e-01 7.66649515e+01 -2.8414 -0.0008 -0.0006 0.0005 3.7722 8.4546 52.2573 71.0131 86.1071 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.2473 71.0061 86.0983 94.9529 105.1633 114.0416 121.7940 132.3778 168.5708 195.9514 241.0077 251.3375 277.5929 297.7117 339.5327 354.7318 375.3095 385.2875 391.5448 412.5533 445.2362 493.2178 523.4395 620.8033 656.0565 685.6349 704.0379 722.1223 746.5635 771.0045 786.8283 912.7463 943.5603 960.0941 971.0299 1030.7655 1054.0267 1129.5503 1131.2098 1131.8385 1134.3852 1172.6684 1193.2561 1215.8190 1228.6255 1267.7262 1298.8802 1307.9446 1359.7057 1369.8721 1394.3013 1414.9344 1425.8399 1441.7472 1457.0144 1463.0725 1472.9986 1476.0677 1478.4162 1479.2579 1483.0195 1495.7509 1508.3269 1572.0302 1613.2982 1646.5866 3000.7376 3007.3848 3013.3271 3020.6505 3088.4420 3096.5256 3096.7068 3105.3372 3133.9063 3139.5860 3140.0617 3557.9429 4.1498 3.5369 1.1181 2.3554 1.5524 2.5958 1.1753 3.2538 5.2112 3.1924 5.2701 2.5062 4.2301 3.2341 4.9470 3.3801 2.5707 2.4386 5.8029 4.1373 7.9112 5.6381 6.2543 4.7073 10.1806 9.4217 10.9063 6.7437 11.3014 5.0778 5.3238 3.5590 2.4178 5.0884 2.6272 2.7478 2.9406 1.3032 1.3228 1.3009 1.4525 1.6786 3.2368 5.8493 2.6097 5.8998 6.4734 1.4089 2.2894 1.4740 2.1414 1.3079 1.2744 2.3126 1.2332 1.8246 1.0559 1.1411 1.0608 1.1156 1.1856 1.3510 2.2543 7.9382 10.7134 9.8510 1.0357 1.0336 1.0328 1.0596 1.1049 1.1024 1.0993 1.1021 1.1038 1.1012 1.1024 1.0666 0.0067 0.0105 0.0049 0.0125 0.0101 0.0199 0.0103 0.0336 0.0872 0.0722 0.1804 0.0933 0.1921 0.1689 0.3360 0.2506 0.2133 0.2133 0.5242 0.4149 0.9240 0.8081 1.0096 1.0689 2.5817 2.6095 3.1851 2.0719 3.7112 1.7784 1.9419 1.7469 1.2683 2.7635 1.4595 1.7201 1.9248 0.9797 0.9973 0.9819 1.1012 1.3600 2.7154 5.0944 2.3210 5.5865 6.4346 1.4201 2.4938 1.6297 2.4528 1.5427 1.5265 2.8322 1.5425 2.3012 1.3499 1.4648 1.3660 1.4383 1.5363 1.7809 3.0217 11.5583 16.4289 15.7362 5.4946 5.5079 5.5256 5.6965 6.2092 6.2281 6.2110 6.2618 6.3870 6.3953 6.4043 7.9549 1.7864 0.7761 0.1074 0.5022 0.9571 0.3242 0.5813 19.4553 0.0757 7.0437 0.7197 16.0285 0.4648 5.1501 7.0043 20.0649 123.5852 50.6110 2.0625 43.5262 13.8749 10.8354 7.2648 11.0514 2.0751 3.5835 9.0945 7.1929 12.2358 8.6403 8.4384 76.6553 6.3466 47.3821 6.9618 88.8403 12.6541 0.5579 3.7471 0.0552 20.4079 12.3439 52.3247 23.7892 3.9052 51.7020 51.4909 21.9769 17.1650 19.0397 21.9496 17.5765 62.6927 112.5200 76.1351 16.4594 17.1258 37.8420 23.2989 7.6443 21.3266 42.5595 75.3987 11.8182 639.3695 373.1885 32.6630 34.1019 26.9111 35.6288 11.6173 15.6697 9.5494 16.9777 0.8754 0.4140 0.8178 11.5170 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 -0.02 -0.11 0.04 0.02 0.14 -0.14 0.23 0.22 0.00 -0.04 -0.09 0.03 -0.01 -0.02 0.00 0.00 0.02 0.02 -0.04 -0.08 0.00 -0.03 -0.07 0.02 -0.03 -0.06 0.01 -0.05 -0.09 -0.01 -0.01 -0.06 0.02 0.01 0.05 -0.01 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