Gaussian 09 GINC-KIMIK2031 CBGUSER 000273451 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 224.21319999999986 0 1 AuxInfo=1/0/N:14,10,11,9,8,13,12,7,4,6,5,3,1,2/E:(2,3)(13,14)/CRV:6.3,7.3,10.1,11.1/rA:26SSOOO1O1CCCCCC3C3CHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s7;s1;s2s10;s3s5s8;s4s6s9;s3;s8;s8;s9;s9;s10;s10;s11;s11;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11926.inp" -scrdir="/scratch/" chk=000273451.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 000273451 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 32 32 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 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 (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 1 1 2 2 3 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 14 14 14 7 10 7 11 12 14 13 23 12 13 8 9 12 15 16 13 17 18 11 19 20 21 22 24 25 26 1.8328 1.8262 1.8272 1.8285 1.3785 1.4576 1.378 0.9969 1.2079 1.206 1.5131 1.5195 1.506 1.1154 1.125 1.504 1.1212 1.1148 1.5061 1.1092 1.1081 1.108 1.1105 1.0939 1.0952 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 12 13 1 1 1 2 2 8 7 7 7 12 12 15 7 7 7 13 13 17 1 1 1 11 11 19 2 2 2 10 10 21 3 3 5 4 4 6 3 3 3 24 24 25 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 10 11 14 23 2 8 9 8 9 9 12 15 16 15 16 16 13 17 18 17 18 18 11 19 20 19 20 20 10 21 22 21 22 22 5 8 8 6 9 9 24 25 26 25 26 26 98.4615 99.6234 115.5026 112.7207 108.2255 108.0465 107.4559 109.9385 109.0804 113.9183 114.3772 111.058 109.9503 108.1697 107.8838 104.9256 112.7509 111.1582 111.7209 107.6118 109.1187 104.0433 108.491 107.1512 109.4638 112.2135 112.457 106.9102 108.8482 107.2105 108.4741 112.4718 112.1574 107.4919 122.064 110.876 126.9679 120.1347 111.195 128.6532 102.6616 110.2395 109.0055 111.7295 112.4698 110.4489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 7 11 11 11 7 7 7 14 14 12 12 12 23 23 1 1 1 2 2 2 9 9 9 1 1 1 2 2 2 8 8 8 7 7 15 15 16 16 7 7 17 17 18 18 1 1 1 19 19 19 20 20 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 10 10 10 7 7 7 11 11 11 12 12 14 14 14 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 2 8 9 11 19 20 1 8 9 10 21 22 5 8 24 25 26 6 9 12 15 16 12 15 16 12 15 16 13 17 18 13 17 18 13 17 18 3 5 3 5 3 5 4 6 4 6 4 6 2 21 22 2 21 22 2 21 22 15.9347 134.9395 -101.7313 -36.7176 -158.0767 86.3334 4.7497 -113.0508 121.3697 -29.6207 -151.5287 92.6706 0.3324 -176.4048 168.3475 49.187 -72.2009 -4.5701 176.8087 -58.3302 178.8959 63.2139 59.5813 -63.1926 -178.8746 -177.6469 59.5792 -56.1028 -37.8259 83.1123 -161.1491 -154.9348 -33.9966 81.742 81.8253 -157.2366 -41.498 -45.9314 137.5297 78.3949 -98.1441 -168.6041 14.8569 -29.6538 151.8731 -152.5941 28.9328 95.1037 -83.3694 43.2975 161.953 -76.7384 161.4904 -79.8542 41.4545 -77.9281 40.7274 162.0361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 140 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 33224 LenC2= 6286 LenP2D= 20279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.02D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00143 0.00417 0.00645 0.00851 0.00893 0.01002 0.01996 0.02062 0.03947 0.04011 0.04196 0.04283 0.04515 0.04917 0.05301 0.05389 0.05698 0.05797 0.06268 0.08531 0.09162 0.09799 0.10016 0.10157 0.10569 0.10669 0.10906 0.11068 0.12355 0.13359 0.13508 0.14838 0.15950 0.16038 0.16070 0.16309 0.18292 0.20277 0.20590 0.22307 0.23117 0.24086 0.24133 0.24461 0.24871 0.25414 0.27353 0.28946 0.30049 0.30249 0.30943 0.31394 0.31609 0.31909 0.32097 0.32370 0.32710 0.32812 0.32837 0.33283 0.34247 0.34378 0.34427 0.37739 0.43943 0.48271 0.49373 0.49527 0.58771 0.95628 1.01736 RFO step: Lambda=-7.67165929D-08. 1 2 3 0.00187515 0.00000412 0.00000000 0.00000310 0.00000023 0.00000023 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 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 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 3.63811 3.57219 3.64605 3.56008 2.63915 2.80555 2.65127 1.88137 2.36475 2.35867 2.93528 2.94609 2.87868 2.09081 2.08226 2.87675 2.07967 2.09746 2.89028 2.08671 2.08135 2.08653 2.07916 2.07726 2.08376 2.08484 1.68409 1.69102 2.00736 1.90913 1.88298 1.91506 1.92450 1.95151 1.83177 1.95543 2.03372 1.88542 1.89613 1.89778 1.85091 1.89628 2.03965 1.90470 1.90055 1.85094 1.88657 1.87482 1.88073 1.84732 1.90790 1.95407 1.95162 1.91842 1.87902 1.85334 1.89247 1.94893 1.95454 1.93104 2.13859 1.96604 2.17747 2.12465 1.97304 2.18496 1.82833 1.92538 1.92130 1.93972 1.94470 1.90368 0.22495 2.35495 -1.76631 -0.69922 -2.79253 1.42523 0.19557 -1.91178 2.24764 -0.67946 -2.76909 1.43848 -0.04437 -3.13814 3.11871 1.02990 -1.07186 -0.05753 3.11738 -0.70032 -2.84146 1.38768 1.38826 -0.75288 -2.80693 -2.84405 1.29799 -0.75606 -0.81660 1.28215 -2.95939 -2.84021 -0.74145 1.30019 1.32178 -2.86265 -0.82101 -1.07682 2.11385 1.05788 -2.03464 3.09423 0.00171 -0.87519 2.30107 -3.00226 0.17401 1.27480 -1.83212 0.91881 2.94666 -1.15991 2.94323 -1.31211 0.86451 -1.17827 0.84958 3.02620 -0.00009 0.00000 0.00010 0.00001 -0.00006 0.00003 0.00001 0.00000 0.00004 -0.00001 -0.00002 -0.00004 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00004 -0.00004 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00023 0.00004 0.00033 0.00020 -0.00016 0.00004 0.00003 0.00000 0.00001 -0.00004 -0.00012 -0.00003 0.00016 -0.00001 0.00006 0.00000 0.00001 0.00000 -0.00019 0.00002 0.00002 0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00019 -0.00006 -0.00002 0.00010 0.00005 -0.00013 0.00010 -0.00014 -0.00006 0.00018 -0.00001 0.00015 0.00014 0.00000 -0.00005 -0.00026 -0.00018 -0.00003 -0.00011 0.00017 0.00009 0.00010 -0.00011 0.00003 -0.00004 0.00017 0.00012 -0.00019 0.00003 0.00000 -0.00013 0.00010 0.00006 -0.00007 0.00005 0.00016 -0.00022 0.00003 -0.00023 0.00020 -0.00004 -0.00002 -0.00008 0.00005 0.00002 0.00007 0.00134 0.00112 0.00133 -0.00104 -0.00120 -0.00098 -0.00126 -0.00105 -0.00116 0.00065 0.00052 0.00067 -0.00026 -0.00004 -0.00054 -0.00056 -0.00058 0.00015 0.00012 -0.00074 -0.00086 -0.00070 -0.00085 -0.00097 -0.00082 -0.00090 -0.00101 -0.00086 -0.00070 -0.00062 -0.00059 -0.00077 -0.00070 -0.00066 -0.00066 -0.00059 -0.00056 0.00072 0.00093 0.00091 0.00112 0.00058 0.00079 -0.00261 -0.00263 -0.00258 -0.00260 -0.00282 -0.00284 0.00028 0.00035 0.00039 0.00035 0.00043 0.00046 0.00033 0.00040 0.00043 -0.00029 -0.00001 0.00040 -0.00003 -0.00006 0.00007 0.00006 0.00000 0.00005 0.00000 -0.00002 -0.00004 0.00003 -0.00002 -0.00004 -0.00002 -0.00004 -0.00002 0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00008 0.00002 -0.00011 0.00003 -0.00011 0.00006 -0.00008 -0.00005 0.00015 -0.00027 0.00000 -0.00011 0.00025 0.00011 0.00003 -0.00013 0.00003 -0.00002 -0.00008 0.00013 0.00009 -0.00002 -0.00005 0.00008 -0.00001 0.00001 -0.00001 0.00005 -0.00003 0.00006 0.00000 -0.00003 -0.00004 -0.00003 0.00000 0.00004 0.00000 -0.00004 0.00003 0.00002 -0.00004 0.00010 -0.00005 0.00002 -0.00005 0.00034 0.00020 0.00036 -0.00023 -0.00018 -0.00019 -0.00033 -0.00017 -0.00027 0.00021 0.00021 0.00024 0.00006 -0.00017 0.00120 0.00127 0.00129 0.00009 0.00021 0.00036 0.00022 0.00025 0.00028 0.00014 0.00017 0.00026 0.00012 0.00014 0.00031 0.00013 0.00025 0.00027 0.00009 0.00021 0.00032 0.00014 0.00025 -0.00106 -0.00130 -0.00105 -0.00129 -0.00083 -0.00107 -0.00184 -0.00171 -0.00173 -0.00160 -0.00186 -0.00173 0.00005 0.00004 -0.00004 -0.00004 -0.00005 -0.00013 -0.00005 -0.00006 -0.00014 -0.00052 0.00003 0.00073 0.00018 -0.00022 0.00012 0.00009 0.00000 0.00006 -0.00004 -0.00014 -0.00007 0.00019 -0.00003 0.00003 -0.00002 -0.00003 -0.00002 -0.00014 0.00001 0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00019 -0.00014 0.00000 -0.00001 0.00008 -0.00024 0.00016 -0.00022 -0.00011 0.00033 -0.00028 0.00015 0.00003 0.00025 0.00006 -0.00023 -0.00031 0.00000 -0.00014 0.00008 0.00023 0.00019 -0.00013 -0.00002 0.00004 0.00017 0.00013 -0.00019 0.00008 -0.00003 -0.00007 0.00009 0.00003 -0.00011 0.00002 0.00016 -0.00018 0.00003 -0.00027 0.00023 -0.00002 -0.00006 0.00002 0.00000 0.00004 0.00002 0.00168 0.00132 0.00168 -0.00127 -0.00138 -0.00117 -0.00159 -0.00122 -0.00143 0.00086 0.00073 0.00091 -0.00020 -0.00021 0.00066 0.00070 0.00071 0.00023 0.00033 -0.00038 -0.00063 -0.00046 -0.00057 -0.00083 -0.00065 -0.00064 -0.00090 -0.00072 -0.00038 -0.00049 -0.00034 -0.00049 -0.00060 -0.00046 -0.00035 -0.00046 -0.00031 -0.00034 -0.00037 -0.00014 -0.00016 -0.00026 -0.00028 -0.00445 -0.00434 -0.00432 -0.00421 -0.00468 -0.00457 0.00033 0.00039 0.00034 0.00031 0.00038 0.00033 0.00028 0.00035 0.00030 3.63759 3.57222 3.64678 3.56026 2.63893 2.80566 2.65136 1.88137 2.36482 2.35862 2.93514 2.94602 2.87887 2.09078 2.08229 2.87674 2.07964 2.09745 2.89014 2.08672 2.08137 2.08655 2.07919 2.07725 2.08376 2.08483 1.68389 1.69088 2.00735 1.90912 1.88306 1.91482 1.92466 1.95130 1.83166 1.95576 2.03344 1.88557 1.89616 1.89804 1.85097 1.89604 2.03934 1.90470 1.90042 1.85103 1.88680 1.87501 1.88060 1.84730 1.90794 1.95424 1.95175 1.91823 1.87910 1.85331 1.89240 1.94903 1.95457 1.93093 2.13862 1.96620 2.17729 2.12468 1.97278 2.18519 1.82831 1.92532 1.92132 1.93972 1.94474 1.90370 0.22662 2.35627 -1.76463 -0.70049 -2.79391 1.42406 0.19397 -1.91299 2.24622 -0.67859 -2.76836 1.43939 -0.04457 -3.13836 3.11937 1.03060 -1.07115 -0.05730 3.11772 -0.70069 -2.84210 1.38722 1.38769 -0.75371 -2.80758 -2.84469 1.29709 -0.75678 -0.81699 1.28166 -2.95974 -2.84070 -0.74205 1.29973 1.32143 -2.86310 -0.82132 -1.07716 2.11348 1.05774 -2.03481 3.09397 0.00143 -0.87965 2.29673 -3.00657 0.16981 1.27012 -1.83668 0.91913 2.94705 -1.15956 2.94354 -1.31173 0.86484 -1.17799 0.84992 3.02650 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000017 0.008166 0.001875 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.777153e-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 1 1 2 2 3 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 14 14 14 7 10 7 11 12 14 13 23 12 13 8 9 12 15 16 13 17 18 11 19 20 21 22 24 25 26 1.9252 1.8903 1.9294 1.8839 1.3966 1.4846 1.403 0.9956 1.2514 1.2482 1.5533 1.559 1.5233 1.1064 1.1019 1.5223 1.1005 1.1099 1.5295 1.1042 1.1014 1.1041 1.1002 1.0992 1.1027 1.1032 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 12 13 1 1 1 2 2 8 7 7 7 12 12 15 7 7 7 13 13 17 1 1 1 11 11 19 2 2 2 10 10 21 3 3 5 4 4 6 3 3 3 24 24 25 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 10 11 14 23 2 8 9 8 9 9 12 15 16 15 16 16 13 17 18 17 18 18 11 19 20 19 20 20 10 21 22 21 22 22 5 8 8 6 9 9 24 25 26 25 26 26 96.4911 96.888 115.013 109.3848 107.887 109.7249 110.2655 111.8134 104.9526 112.0381 116.5234 108.0268 108.6402 108.735 106.0494 108.6486 116.8634 109.1313 108.8938 106.0513 108.0928 107.4194 107.7579 105.8435 109.3145 111.9599 111.8197 109.9176 107.6599 106.1887 108.4305 111.6657 111.9867 110.6404 122.5322 112.6459 124.7598 121.7337 113.0471 125.1888 104.7556 110.3162 110.0826 111.1377 111.4232 109.073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 7 11 11 11 7 7 7 14 14 12 12 12 23 23 1 1 1 2 2 2 9 9 9 1 1 1 2 2 2 8 8 8 7 7 15 15 16 16 7 7 17 17 18 18 1 1 1 19 19 19 20 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 7 7 7 10 10 10 7 7 7 11 11 11 12 12 14 14 14 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 2 8 9 11 19 20 1 8 9 10 21 22 5 8 24 25 26 6 9 12 15 16 12 15 16 12 15 16 13 17 18 13 17 18 13 17 18 3 5 3 5 3 5 4 6 4 6 4 6 2 21 22 2 21 22 2 21 12.8884 134.9286 -101.2021 -40.0625 -160.0002 81.6597 11.2053 -109.5367 128.7805 -38.9299 -158.6572 82.4189 -2.5422 -179.8025 178.689 59.0088 -61.4132 -3.2963 178.6128 -40.1252 -162.8038 79.5079 79.5416 -43.137 -160.8253 -162.9522 74.3691 -43.3191 -46.788 73.462 -169.5608 -162.7318 -42.4818 74.4954 75.7324 -164.0176 -47.0405 -61.6972 121.1145 60.6119 -116.5764 177.2862 0.0979 -50.145 131.8418 -172.0166 9.9702 73.0407 -104.9725 52.6438 168.831 -66.4577 168.6345 -75.1783 49.533 -67.51 48.6772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.21319999999986 AuxInfo=1/0/N:14,10,11,9,8,13,12,7,4,6,5,3,1,2/E:(2,3)(13,14)/CRV:6.3,7.3,10.1,11.1/rA:26SSOOO1O1CCCCCC3C3CHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s7;s1;s2s10;s3s5s8;s4s6s9;s3;s8;s8;s9;s9;s10;s10;s11;s11;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.965240 0.000000 3.433620 2.578522 0.000000 2.648074 4.483088 4.953824 0.000000 3.833970 4.363530 2.264306 4.481740 0.000000 3.780146 5.024053 6.417156 2.240918 6.496099 0.000000 1.832824 1.827185 2.821888 2.681848 3.599342 3.643054 0.000000 2.714244 2.741140 2.376570 2.897640 2.432082 4.467657 1.513139 0.000000 2.709069 2.731808 4.281151 2.378924 4.880276 2.445853 1.519525 2.542230 0.000000 1.826246 2.718630 3.761565 4.327590 4.950980 4.839865 2.771185 3.951036 3.601252 0.000000 2.710766 1.828452 2.925691 5.076535 4.704635 5.687743 2.792643 3.781217 3.862889 1.506114 0.000000 3.116434 3.170459 1.378510 4.010366 1.207868 5.780754 2.537504 1.506046 3.896904 4.096724 3.714937 0.000000 2.859594 4.065234 5.247944 1.377953 5.319661 1.205987 2.517647 3.265054 1.503990 4.122743 4.824868 4.579798 0.000000 4.517149 3.821395 1.457553 6.212532 2.663335 7.788000 4.234882 3.724435 5.720208 4.619062 3.709324 2.398943 6.623600 0.000000 3.729179 2.976187 2.780743 3.581407 3.000340 4.884785 2.178698 1.115447 2.819508 4.790604 4.392652 2.135440 3.743224 4.091825 0.000000 2.927341 3.748553 3.316234 2.220186 2.593410 4.125301 2.171841 1.125008 2.779349 4.511709 4.646758 2.138791 2.972117 4.528411 1.776596 0.000000 3.135712 2.727514 4.819547 3.273036 5.767449 2.647489 2.189996 3.480520 1.121249 3.478897 3.732068 4.703702 2.130644 6.221029 3.706010 3.861804 0.000000 3.703583 3.152537 4.594381 2.933411 5.131456 2.940108 2.192155 2.705532 1.114795 4.601335 4.623015 4.164429 2.145470 6.049935 2.532048 2.924836 1.762552 0.000000 2.400021 3.708045 4.264818 4.966239 5.273800 5.603673 3.720974 4.721361 4.614572 1.109165 2.182142 4.610892 4.945201 4.838934 5.648194 5.192590 4.538083 5.639716 0.000000 2.431359 3.106858 4.692400 4.517390 5.909302 4.492519 3.195732 4.584611 3.571157 1.108051 2.184291 4.993541 4.014711 5.640135 5.332021 5.090219 3.143872 4.596852 1.781290 0.000000 3.703273 2.402025 3.793519 6.018884 5.737483 6.344631 3.711831 4.773591 4.569452 2.184421 1.107984 4.733470 5.598477 4.412885 5.261302 5.680430 4.197459 5.277284 2.692552 2.458430 0.000000 3.083996 2.421431 2.380817 5.511312 4.187295 6.464485 3.272727 3.865645 4.585509 2.182487 1.110515 3.356707 5.502924 2.798545 4.508131 4.744336 4.649671 5.280980 2.454545 3.102304 1.789004 0.000000 3.288378 5.428637 5.820538 0.996900 5.128246 2.372942 3.643298 3.822472 3.272281 4.954314 5.871603 4.818025 1.988392 7.006348 4.514206 3.021143 4.054324 3.806925 5.457365 5.082624 6.804718 6.292478 0.000000 5.058880 3.795254 2.004984 6.914385 3.701033 8.277518 4.655761 4.368263 6.083794 4.803194 3.628828 3.245934 7.145382 1.093869 4.602357 5.304470 6.421965 6.385185 5.050306 5.744979 4.079485 2.722581 7.759295 0.000000 5.258703 4.609554 2.104340 6.609343 2.514912 8.332182 4.843928 4.014180 6.277708 5.599189 4.740005 2.614817 7.137433 1.095153 4.221875 4.696420 6.896648 6.469499 5.837828 6.618485 5.465561 3.877569 7.379580 1.811888 0.000000 4.341473 4.279925 2.087646 6.244299 2.801076 7.887326 4.513207 4.130207 6.032712 4.396590 3.735436 2.761344 6.760441 1.093490 4.727163 4.790185 6.524246 6.523755 4.373319 5.482311 4.474022 2.714322 6.939889 1.818403 1.797735 0.000000 0.8845032 0.4444195 0.3745149 -18.75886 -10.04317 -10.02652 -9.97713 -9.94733 -9.93475 -9.93455 -9.93100 -9.91995 -7.68673 -7.67891 -5.71020 -5.70470 -5.70270 -5.69722 -5.69515 -5.68661 -1.04036 -1.02862 -0.95307 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1.12990 1.15113 1.15415 1.22361 1.26372 1.26661 1.29382 1.36748 1.37471 1.57292 1.65492 1.68751 1.73486 5.12521 5.19294 5.21028 5.23827 5.26999 5.31657 7.47699 7.57133 22.37877 22.43849 22.48971 22.51097 22.55478 22.62641 22.65065 22.67185 41.45240 41.51075 41.53471 41.55287 191.73283 191.83865 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.08276 -88.07476 -18.80938 -18.79995 -18.76949 -18.75886 -10.04317 -10.02652 -9.97713 -9.94733 -9.93475 -9.93455 -9.93100 -9.91995 -7.68673 -7.67891 -5.71020 -5.70470 -5.70270 -5.69722 -5.69515 -5.68661 -1.04036 -1.02862 -0.95307 -0.94602 -0.82060 -0.74836 -0.70787 -0.68496 -0.65902 -0.63541 -0.58037 -0.54530 -0.53068 -0.50492 -0.45834 -0.45623 -0.44904 -0.43387 -0.42684 -0.42174 -0.41597 -0.40629 -0.39063 -0.38389 -0.37908 -0.36481 -0.35577 -0.34954 -0.34476 -0.32771 -0.31343 -0.30997 -0.30241 -0.28170 -0.26319 -0.25669 -0.24079 -0.22908 -0.19942 -0.17785 -0.04916 -0.03467 -0.01663 0.01544 0.03335 0.03578 0.05353 0.05538 0.08518 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0.63227 -0.34121 -0.21677 -0.39344 0.12005 0.00196 0.22583 0.30801 -0.44004 0.07966 -0.20082 0.01429 -0.07677 -0.17014 0.16282 0.15172 -0.15161 0.13544 -0.08082 0.03519 0.10987 -0.09573 0.16037 0.23936 -0.30047 0.16318 0.11697 0.21669 0.13819 0.15387 0.13257 -0.01504 0.06913 -0.10654 0.19450 -0.02091 0.21431 -0.29920 0.00215 -0.29412 0.31976 0.13581 0.30496 -0.34656 -0.07026 -0.74104 0.25663 -1.05467 0.47888 0.55754 -0.11067 -0.49777 -0.50584 0.17198 0.20493 -0.21444 -0.66248 -0.32022 1.38634 -1.37061 -0.25512 0.53587 0.00361 -0.65862 -0.09400 0.24314 0.07730 -0.08288 -0.04212 -0.09807 -0.04577 0.45094 0.03927 0.50417 0.00809 -0.00480 0.00439 0.01028 -0.00327 0.01855 0.00817 0.00841 0.01623 0.02083 0.00081 -0.18122 0.01131 -0.01499 0.00592 -0.01039 0.00070 0.06329 -0.00776 -0.02461 0.00159 0.00236 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74106 1.22731 0.97828 1.00717 1.07482 0.85637 1.80952 1.79254 1.79412 0.20932 0.21168 0.21233 0.84031 0.62781 0.63622 0.84287 0.37528 0.42881 0.74103 1.22736 0.97771 1.00720 1.07319 0.84169 1.80299 1.79792 1.79620 0.21044 0.21130 0.21190 0.75685 0.69169 0.66486 0.61575 0.51379 0.50774 1.13240 0.85923 0.95350 0.87900 0.99920 1.19834 1.23509 0.17793 0.38318 0.43562 1.13230 0.85946 0.94743 0.87375 1.20999 1.19453 1.06793 0.42940 0.42767 0.28671 1.13245 0.85921 0.97516 0.82857 1.27846 1.08968 1.04315 0.39983 0.30345 0.28605 1.13246 0.85921 0.97572 0.82609 1.08042 1.10954 1.22049 0.20604 0.36522 0.41493 1.17439 0.81390 0.69536 0.80311 0.87510 0.88418 0.81950 0.21264 0.17630 0.19636 1.17422 0.81406 0.72150 0.64836 0.88181 0.87639 0.93691 0.11414 0.09036 0.22175 1.17426 0.81405 0.72681 0.61055 0.84118 0.95100 0.89539 0.02266 0.23241 0.14318 1.17427 0.81422 0.71870 0.74519 0.90165 0.85945 0.91339 0.19947 0.13381 0.18766 1.17430 0.81418 0.72085 0.74573 0.91564 0.90084 0.84897 0.16421 0.24074 0.12187 1.17457 0.81389 0.80563 0.22285 0.88699 0.78354 0.79619 0.03820 0.09671 0.11163 1.17461 0.81392 0.80922 0.21196 0.89078 0.74769 0.81743 0.09757 0.12602 0.11847 1.17434 0.81429 0.75302 0.66257 0.70516 0.98714 0.95520 0.07445 0.21177 0.17848 0.50276 0.25130 0.49271 0.20790 0.49522 0.22203 0.50236 0.24270 0.50520 0.22653 0.50814 0.21868 0.50677 0.22494 0.50781 0.21431 0.46595 0.14545 0.51615 0.25264 0.51188 0.24005 0.51459 0.24844 2.1386 1.5842 -0.2750 2.6756 -98.5373 -94.6293 -97.6250 11.1978 -3.1426 6.3079 -1.6068 2.3012 -0.6944 11.1978 -3.1426 6.3079 85.9640 0.4108 40.7341 -15.1047 -28.3139 24.4236 -26.2943 -14.9364 2.9092 14.2220 -2517.3982 -1080.3177 -593.2318 139.9202 -56.0889 111.0340 86.4043 13.4394 70.9603 -568.5750 -458.2220 -278.0551 5.8618 -26.8465 50.5371 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 0 224.21319999999986 AuxInfo=1/0/N:14,10,11,9,8,13,12,7,4,6,5,3,1,2/E:(2,3)(13,14)/CRV:6.3,7.3,10.1,11.1/rA:26SSOOO1O1CCCCCC3C3CHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s7;s1;s2s10;s3s5s8;s4s6s9;s3;s8;s8;s9;s9;s10;s10;s11;s11;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.116212 0.000000 3.532220 3.254747 0.000000 3.488506 4.846116 5.268635 0.000000 3.707855 4.803100 2.322938 4.320716 0.000000 3.912420 5.061407 6.617245 2.316980 6.222998 0.000000 1.925206 1.929406 3.079376 3.000998 3.612826 3.680582 0.000000 2.852655 2.891800 2.430896 3.020613 2.461732 4.537045 1.553281 0.000000 2.866377 2.775846 4.580257 2.440922 4.811848 2.462773 1.559004 2.580783 0.000000 1.890321 2.763448 4.057566 5.135940 5.084514 4.972279 2.846499 4.078811 3.729654 0.000000 2.770595 1.883913 3.321244 5.702501 4.981101 5.812984 2.853696 3.853334 3.979570 1.529472 0.000000 3.110953 3.589620 1.396580 4.092271 1.251373 5.740316 2.616581 1.523330 3.956813 4.260484 3.944789 0.000000 3.199549 4.205616 5.482666 1.402994 5.089663 1.248153 2.625404 3.310704 1.522313 4.473637 5.105176 4.563224 0.000000 4.493939 4.572524 1.484633 6.455506 2.713373 7.889791 4.466287 3.792895 5.994882 4.894074 4.195912 2.430626 6.785251 0.000000 3.809626 2.896692 2.696821 3.678377 3.136543 5.098267 2.168061 1.106411 2.920535 4.753310 4.231120 2.151133 3.876656 4.090525 0.000000 3.196006 3.835189 3.332539 2.200716 2.541607 4.126670 2.172769 1.101883 2.680539 4.740026 4.777734 2.112533 2.898945 4.540444 1.793868 0.000000 3.156554 2.746165 5.191220 3.336804 5.707944 2.552546 2.183168 3.506402 1.100515 3.498819 3.822659 4.781015 2.110691 6.584544 3.786034 3.746953 0.000000 3.844266 3.060916 4.839106 2.797061 5.110175 3.065717 2.187027 2.715001 1.109930 4.650376 4.621062 4.222609 2.144493 6.307173 2.641964 2.776819 1.781691 0.000000 2.435655 3.767748 4.486431 5.867451 5.414765 5.741439 3.796293 4.863639 4.740899 1.104242 2.195858 4.764072 5.316092 5.021361 5.617202 5.482863 4.540492 5.697522 0.000000 2.482672 3.027486 4.992930 5.254235 5.965122 4.597096 3.205412 4.648315 3.637262 1.101402 2.191947 5.105434 4.335044 5.938453 5.252110 5.224820 3.103270 4.578623 1.805848 0.000000 3.773190 2.434777 4.216795 6.657598 6.039870 6.523052 3.801142 4.853579 4.733655 2.192113 1.104144 4.980692 5.925395 4.975383 5.099241 5.802062 4.372656 5.309606 2.662117 2.493763 0.000000 3.025647 2.463795 2.593866 6.012758 4.426914 6.483714 3.209075 3.798650 4.585594 2.193140 1.100242 3.472885 5.653204 3.211192 4.189668 4.769498 4.644286 5.167724 2.505265 3.112064 1.812766 0.000000 4.107361 5.779811 6.117161 0.995577 4.933161 2.393754 3.925897 3.953909 3.301620 5.793593 6.518132 4.888318 1.971494 7.215960 4.640468 3.064044 4.067148 3.679113 6.431268 5.859082 7.470411 6.832562 0.000000 5.055550 4.640431 2.060042 7.276884 3.779973 8.532044 4.969561 4.490497 6.503470 5.061380 4.118474 3.311821 7.453872 1.099240 4.640202 5.367139 6.964274 6.790149 5.150358 6.083087 4.687540 3.067438 8.085270 0.000000 5.283200 5.361999 2.134672 6.758670 2.664403 8.426993 5.102832 4.131219 6.558462 5.897149 5.218052 2.713860 7.268871 1.102680 4.313494 4.728921 7.264423 6.750740 6.059616 6.923728 6.013525 4.273652 7.486184 1.816158 0.000000 4.218311 4.976844 2.132165 6.447269 2.725307 7.826498 4.655731 4.140635 6.184953 4.675490 4.279619 2.728072 6.803002 1.103248 4.682863 4.763708 6.746096 6.662130 4.594932 5.764992 5.101316 3.295593 7.110001 1.819724 1.796695 0.000000 0.7287760 0.4323182 0.3434224 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= 177 177 177 177 177 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 33224 LenC2= 6220 LenP2D= 19799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.38D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1407.80149856568 -1407.73023000991 0.071268555768 -1407.99754666825 -0.267316658334 -1407.97056792143 0.026978746821 -1408.10843477002 -0.137866848595 -1408.12455818681 -0.016123416787 -1408.12492744063 -0.000369253824 -1408.12505012092 -0.000122680283 -1408.12505928261 -0.000009161695 -1408.12529937310 -0.000240090492 -1408.12529983759 -0.000000464490 -1408.12529974189 0.000000095702 -1408.12530003140 -0.000000289509 -1408.12530007264 -0.000000041238 -1408.12530007415 -0.000000001515 -1408.12530007425 -0.000000000100 -1408.12530007424 0.000000000015 -1408.12530007424 0.000000000001 -1408.12530007 18 1.404360565025e+03 -5.843527311159e+03 1.772503355912e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.41391922e-01 6.23271934e-01 -1.08179822e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.001798235 0.003737750 0.045683951 -0.005479796 0.026213435 -0.050518934 0.008324633 -0.004573476 -0.000953064 0.003067515 -0.028412431 0.015754107 0.014958225 -0.047940315 0.044869757 -0.062055013 0.030029590 -0.007191046 -0.001651940 -0.004197173 -0.003562084 -0.014426813 -0.031485895 0.001306984 -0.012983161 0.007974512 -0.023652019 -0.003169238 0.024573555 0.006396187 0.025185697 0.010720540 0.001689877 -0.016706281 0.029798935 -0.032698096 0.034216176 -0.021045868 -0.001774660 0.003808400 0.001954853 -0.003113411 0.001121373 0.005024744 0.001351582 0.009873054 0.008431625 -0.005016427 0.002751115 -0.008514649 0.007253591 -0.000044143 -0.000373931 0.003462927 0.000633922 -0.002320560 -0.002347197 0.002846813 -0.002248702 -0.001916570 -0.002608037 -0.001366163 0.000664715 -0.005432118 0.001368579 0.000682405 0.000594098 0.003088039 -0.004655257 0.006877495 0.002081677 0.000634602 0.003997294 -0.003793324 0.001177519 0.004502495 0.001274650 0.006470561 0.062055013 0.017467216 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1408.16720897464 -1408.16735783159 -0.000148856951 -1408.16735879574 -0.000000964154 -1408.16735909479 -0.000000299056 -1408.16735458193 0.000004512867 -1408.16735478713 -0.000000205204 -1408.16735460418 0.000000182955 -1408.16735500728 -0.000000403104 -1408.16735501519 -0.000000007908 -1408.16735501568 -0.000000000487 -1408.16735501572 -0.000000000049 -1408.16735501572 0.000000000004 -1408.16735501574 -0.000000000025 -1408.16735502 13 1.403191357026e+03 -5.736808644683e+03 1.719825861604e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.091236 -88.086947 -18.819240 -18.808194 -18.774078 -18.760034 -10.048221 -10.030730 -9.993454 -9.951737 -9.945025 -9.942199 -9.934552 -9.921916 -7.691940 -7.687876 -5.715473 -5.711561 -5.710894 -5.707006 -5.700563 -5.696184 -1.024657 -1.008643 -0.944122 -0.929542 -0.794755 -0.740401 -0.697857 -0.674582 -0.654947 -0.630901 -0.574369 -0.544699 -0.530901 -0.500160 -0.456306 -0.443681 -0.441483 -0.432960 -0.422341 -0.417048 -0.412850 -0.408150 -0.385568 -0.380782 -0.372830 -0.362813 -0.360194 -0.347831 -0.337451 -0.323263 -0.312041 -0.306639 -0.302991 -0.283973 -0.272449 -0.258154 -0.240511 -0.226389 -0.205481 -0.198865 -0.065924 -0.048468 -0.037679 -0.006608 0.006734 0.023089 0.032012 0.043067 0.085428 0.090278 0.101483 0.107839 0.122979 0.130469 0.136851 0.140656 0.153382 0.157059 0.165479 0.169261 0.176139 0.186456 0.196172 0.203144 0.204596 0.219309 0.231796 0.233685 0.249538 0.267620 0.279691 0.280911 0.287220 0.300225 0.300843 0.320604 0.328779 0.336597 0.340316 0.347556 0.361703 0.379963 0.397134 0.404393 0.421504 0.449538 0.457720 0.463224 0.470452 0.494351 0.506932 0.513640 0.538927 0.565325 0.600388 0.614495 0.628342 0.635272 0.658189 0.670733 0.688662 0.699880 0.727322 0.739478 0.752204 0.778993 0.791542 0.807204 0.823728 0.847631 0.849623 0.855562 0.891865 0.914400 0.932432 0.941383 0.966458 0.981419 1.028861 1.042625 1.063596 1.090010 1.096349 1.107106 1.121943 1.136973 1.173894 1.182726 1.232364 1.274192 1.309106 1.372299 1.573128 1.665358 1.676673 1.722532 5.132449 5.166021 5.173852 5.206898 5.241290 5.258062 7.414267 7.471144 22.360884 22.426961 22.484721 22.500965 22.540241 22.601367 22.631633 22.658451 41.442319 41.502624 41.522452 41.543220 191.654871 191.713430 121.096138 121.096157 29.116154 29.115986 29.117024 29.116940 15.958025 15.957365 15.962069 15.958523 15.957415 15.957098 15.955198 15.954602 18.393156 18.392806 17.453334 17.452840 17.460103 17.459504 17.473573 17.473867 2.513593 2.489303 2.859310 2.827481 1.556202 1.472514 1.572915 2.165537 1.711293 1.726800 1.875655 1.686608 1.802136 1.811164 1.279902 1.288119 1.581242 1.579147 1.476197 1.578792 1.460216 1.682503 1.465707 1.627002 1.667673 1.402570 1.457957 1.851853 1.617169 1.635923 1.768398 1.887532 1.974626 2.391505 1.943214 2.312649 2.434314 2.443726 1.898062 1.941293 2.256825 2.296690 2.049618 2.071815 2.252973 1.889188 1.666464 1.893107 1.294612 1.211415 1.301949 1.553556 1.357619 1.901757 1.749724 1.200330 1.430437 1.807901 1.534609 1.287962 1.369451 1.560987 1.669212 1.494181 1.766253 1.375995 1.404144 1.184734 1.462568 1.538324 1.789360 1.551591 1.776593 1.839060 1.453038 1.771523 1.909478 1.993890 2.085635 1.754048 2.021659 1.605586 1.909616 2.395122 2.430006 1.868644 2.557961 2.452576 2.122077 2.759047 2.587083 2.874750 2.304432 2.451232 2.675227 2.566368 2.603391 2.597301 2.592456 2.642970 2.545352 2.341527 2.637030 2.609272 2.527527 2.724463 2.892121 2.689383 2.902202 2.774014 2.764159 2.847163 2.937062 3.054338 2.914064 2.981594 3.004850 3.023889 2.748632 2.617739 2.914282 2.909252 2.711105 2.883649 3.012810 2.879880 2.799824 3.084852 2.729356 2.867110 2.845333 2.917518 4.883077 5.114501 5.171625 5.373907 13.905640 13.869663 13.850089 13.840388 13.871583 13.873281 29.728630 29.737025 57.407740 57.401928 57.408810 57.391613 57.402470 57.380864 57.379984 57.389922 105.854896 105.849185 105.843112 105.841752 495.199312 495.265382 1.403191357026D+03 PT2737.200S 2018-03-13T08:04:30.000+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 S S O O O O C C C C C C C C H H H H H H H H H H H H 0.334172 0.350401 -0.253485 -0.429145 -0.196017 -0.190130 -0.650841 -0.479516 -0.411481 -0.647802 -0.647332 0.269788 0.192313 -0.516432 0.245948 0.299391 0.282750 0.254939 0.268271 0.273177 0.268291 0.277884 0.388598 0.231210 0.248077 0.236969 0.00000 -18.76003 -10.04822 -10.03073 -9.99345 -9.95174 -9.94502 -9.94220 -9.93455 -9.92192 -7.69194 -7.68788 -5.71547 -5.71156 -5.71089 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.09124 -88.08695 -18.81924 -18.80819 -18.77408 -18.76003 -10.04822 -10.03073 -9.99345 -9.95174 -9.94502 -9.94220 -9.93455 -9.92192 -7.69194 -7.68788 -5.71547 -5.71156 -5.71089 -5.70701 -5.70056 -5.69618 -1.02466 -1.00864 -0.94412 -0.92954 -0.79475 -0.74040 -0.69786 -0.67458 -0.65495 -0.63090 -0.57437 -0.54470 -0.53090 -0.50016 -0.45631 -0.44368 -0.44148 -0.43296 -0.42234 -0.41705 -0.41285 -0.40815 -0.38557 -0.38078 -0.37283 -0.36281 -0.36019 -0.34783 -0.33745 -0.32326 -0.31204 -0.30664 -0.30299 -0.28397 -0.27245 -0.25815 -0.24051 -0.22639 -0.20548 -0.19887 -0.06592 -0.04847 -0.03768 -0.00661 0.00673 0.02309 0.03201 0.04307 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6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74108 1.22729 0.97852 1.00751 1.07730 0.86852 1.81037 1.79139 1.79249 0.20924 0.21210 0.21266 0.84988 0.60827 0.61334 0.90053 0.39493 0.45812 0.74107 1.22731 0.97821 1.00795 1.07678 0.85061 1.80335 1.79704 1.79425 0.21031 0.21155 0.21235 0.76094 0.67714 0.63657 0.68726 0.55102 0.51205 1.13243 0.85925 0.95371 0.89461 0.98462 1.21330 1.21139 0.16530 0.41651 0.42548 1.13237 0.85938 0.95339 0.88673 1.20324 1.09618 1.14697 0.43757 0.32993 0.38185 1.13254 0.85914 0.97837 0.85241 1.29543 1.04486 1.03343 0.43693 0.31477 0.28231 1.13255 0.85913 0.98002 0.84782 1.05748 1.19091 1.12296 0.25153 0.39239 0.38523 1.17467 0.81392 0.70138 0.83047 0.84953 0.84573 0.75987 0.15261 0.16780 0.25234 1.17424 0.81407 0.72408 0.66517 0.88222 0.87308 0.93470 0.11552 0.08980 0.16840 1.17428 0.81408 0.72858 0.62915 0.83573 0.95274 0.88842 0.02633 0.20428 0.13457 1.17437 0.81421 0.72182 0.74928 0.91333 0.82564 0.89402 0.23006 0.14244 0.15462 1.17436 0.81420 0.72132 0.76231 0.90438 0.90253 0.82947 0.16823 0.24513 0.10732 1.17468 0.81390 0.80762 0.26064 0.85288 0.76408 0.80145 0.03901 0.11713 0.10642 1.17472 0.81393 0.81216 0.24132 0.85124 0.76391 0.79333 0.10398 0.09101 0.14572 1.17437 0.81433 0.75164 0.67110 0.72791 0.97883 0.92179 0.09214 0.20851 0.16687 0.50450 0.25123 0.50094 0.19621 0.50413 0.21854 0.50398 0.24870 0.50692 0.22538 0.50886 0.21239 0.50707 0.22546 0.50764 0.19872 0.46987 0.14124 0.51353 0.25804 0.50948 0.24336 0.50946 0.24720 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S S O O O O C C C C C C C C H H H H H H H H H H H H 0.246447 0.264244 -0.256596 -0.427610 -0.230197 -0.220046 -0.548300 -0.441280 -0.388158 -0.619794 -0.629251 0.262193 0.208702 -0.507487 0.244277 0.302850 0.277322 0.247320 0.267701 0.278748 0.267465 0.293637 0.388882 0.228426 0.247160 0.243346 0.00000 9.61747308e-01 6.10818073e-01 -3.41642046e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4445 1.5525 -0.8684 3.0233 -95.0054 -92.2264 -99.8110 12.0420 1.3150 4.5624 0.6755 3.4545 -4.1301 12.0420 1.3150 4.5624 88.6123 -5.7619 37.4193 -10.8992 -46.0773 15.9206 -20.1534 -19.1408 5.8363 16.5275 -2463.9500 -1259.5351 -670.0469 119.4942 33.1810 96.3646 118.7345 19.6261 116.8342 -574.0430 -495.5393 -324.9137 -6.2586 -39.5296 47.2238 0 -1408.167355 4.08E-9 3.417E-5 0.5022502,2.5683508,-3.0706009,8.9529098,0.9776946,3.3920111 C01 [X(C8H12O4S2)] 0.9617473 0.6108181 -0.341642 @ 0.000002898 -0.000044988 -0.000068810 0.000051075 0.000054282 -0.000088126 -0.000061645 -0.000056892 0.000005826 0.000004282 0.000003175 0.000000503 -0.000008941 -0.000037434 0.000029388 0.000013896 0.000011374 0.000004789 -0.000090860 -0.000057902 0.000147897 -0.000004193 0.000017591 -0.000011957 0.000043755 0.000030692 0.000006105 0.000020856 -0.000012297 -0.000024296 -0.000016061 -0.000014787 0.000029832 0.000065010 0.000095925 -0.000049381 -0.000018374 0.000034080 0.000007424 0.000016404 0.000000388 0.000018041 -0.000029602 -0.000009251 0.000004462 -0.000014652 0.000000229 -0.000002331 -0.000004824 0.000006536 0.000002516 0.000003210 0.000009614 -0.000005563 0.000006012 -0.000000149 0.000005920 0.000012708 0.000014729 0.000009691 0.000016379 -0.000000810 -0.000004133 0.000012973 -0.000002496 -0.000002530 -0.000011030 0.000011248 0.000000314 -0.000002623 -0.000017082 -0.000002821 -0.000007503 -0.000015672 -0.000009325 0.000000849 -0.000020101 -0.000003436 224.21319999999986 AuxInfo=1/0/N:14,10,11,9,8,13,12,7,4,6,5,3,1,2/E:(2,3)(13,14)/CRV:6.3,7.3,10.1,11.1/rA:26SSOOO1O1CCCCCC3C3CHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s7;s1;s2s10;s3s5s8;s4s6s9;s3;s8;s8;s9;s9;s10;s10;s11;s11;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000273451 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H12O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.21319999999986 0 1 AuxInfo=1/0/N:14,10,11,9,8,13,12,7,4,6,5,3,1,2/E:(2,3)(13,14)/CRV:6.3,7.3,10.1,11.1/rA:26SSOOO1O1CCCCCC3C3CHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s7;s1;s2s10;s3s5s8;s4s6s9;s3;s8;s8;s9;s9;s10;s10;s11;s11;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12780.inp" -scrdir="/scratch/" chk=000273451-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 000273451 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 32 32 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 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 (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| 0.000250 0.000074 0.099809 0.033225 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.020184e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1205.6240730603 180 408 180 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.21319999999986 AuxInfo=1/0/N:14,10,11,9,8,13,12,7,4,6,5,3,1,2/E:(2,3)(13,14)/CRV:6.3,7.3,10.1,11.1/rA:26SSOOO1O1CCCCCC3C3CHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s7;s1;s2s10;s3s5s8;s4s6s9;s3;s8;s8;s9;s9;s10;s10;s11;s11;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.116212 0.000000 3.532219 3.254747 0.000000 3.488507 4.846116 5.268636 0.000000 3.707855 4.803100 2.322939 4.320716 0.000000 3.912420 5.061407 6.617245 2.316980 6.222998 0.000000 1.925206 1.929406 3.079376 3.000999 3.612826 3.680582 0.000000 2.852655 2.891800 2.430896 3.020614 2.461732 4.537045 1.553281 0.000000 2.866377 2.775846 4.580257 2.440923 4.811848 2.462772 1.559004 2.580783 0.000000 1.890321 2.763448 4.057566 5.135940 5.084514 4.972279 2.846499 4.078811 3.729654 0.000000 2.770595 1.883912 3.321243 5.702501 4.981101 5.812984 2.853696 3.853333 3.979570 1.529472 0.000000 3.110952 3.589620 1.396580 4.092271 1.251373 5.740315 2.616581 1.523330 3.956813 4.260484 3.944789 0.000000 3.199550 4.205616 5.482666 1.402994 5.089663 1.248153 2.625404 3.310703 1.522312 4.473637 5.105176 4.563224 0.000000 4.493939 4.572524 1.484633 6.455506 2.713373 7.889791 4.466286 3.792895 5.994882 4.894074 4.195912 2.430626 6.785251 0.000000 3.809626 2.896692 2.696821 3.678377 3.136542 5.098266 2.168061 1.106411 2.920535 4.753310 4.231119 2.151133 3.876656 4.090525 0.000000 3.196005 3.835189 3.332540 2.200716 2.541607 4.126669 2.172768 1.101884 2.680538 4.740025 4.777734 2.112533 2.898944 4.540444 1.793868 0.000000 3.156555 2.746165 5.191220 3.336805 5.707944 2.552546 2.183168 3.506403 1.100516 3.498819 3.822659 4.781015 2.110692 6.584545 3.786034 3.746953 0.000000 3.844267 3.060916 4.839106 2.797062 5.110175 3.065717 2.187028 2.715001 1.109931 4.650376 4.621062 4.222609 2.144493 6.307173 2.641964 2.776819 1.781692 0.000000 2.435655 3.767748 4.486431 5.867451 5.414765 5.741439 3.796292 4.863638 4.740899 1.104242 2.195858 4.764072 5.316092 5.021361 5.617202 5.482863 4.540492 5.697523 0.000000 2.482673 3.027486 4.992930 5.254235 5.965122 4.597096 3.205412 4.648315 3.637262 1.101402 2.191947 5.105434 4.335044 5.938453 5.252111 5.224820 3.103270 4.578624 1.805848 0.000000 3.773190 2.434776 4.216794 6.657598 6.039870 6.523052 3.801141 4.853578 4.733655 2.192113 1.104144 4.980692 5.925395 4.975382 5.099241 5.802061 4.372656 5.309606 2.662116 2.493763 0.000000 3.025646 2.463794 2.593865 6.012758 4.426915 6.483713 3.209074 3.798650 4.585593 2.193140 1.100242 3.472885 5.653203 3.211192 4.189668 4.769498 4.644286 5.167724 2.505265 3.112063 1.812766 0.000000 4.107361 5.779811 6.117161 0.995577 4.933162 2.393754 3.925897 3.953909 3.301620 5.793592 6.518132 4.888318 1.971493 7.215960 4.640468 3.064044 4.067148 3.679113 6.431268 5.859082 7.470410 6.832561 0.000000 5.055549 4.640430 2.060041 7.276883 3.779973 8.532044 4.969561 4.490496 6.503470 5.061380 4.118474 3.311821 7.453872 1.099240 4.640201 5.367139 6.964274 6.790149 5.150358 6.083087 4.687539 3.067439 8.085270 0.000000 5.283200 5.361999 2.134673 6.758671 2.664403 8.426993 5.102832 4.131219 6.558462 5.897150 5.218052 2.713860 7.268871 1.102681 4.313494 4.728921 7.264424 6.750740 6.059616 6.923729 6.013525 4.273652 7.486185 1.816158 0.000000 4.218311 4.976844 2.132165 6.447269 2.725307 7.826498 4.655731 4.140635 6.184954 4.675490 4.279620 2.728073 6.803002 1.103248 4.682864 4.763709 6.746097 6.662131 4.594932 5.764993 5.101316 3.295593 7.110001 1.819724 1.796696 0.000000 C8H12O4S2 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 0 224.21319999999986 AuxInfo=1/0/N:14,10,11,9,8,13,12,7,4,6,5,3,1,2/E:(2,3)(13,14)/CRV:6.3,7.3,10.1,11.1/rA:26SSOOO1O1CCCCCC3C3CHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s7;s1;s2s10;s3s5s8;s4s6s9;s3;s8;s8;s9;s9;s10;s10;s11;s11;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7287760 0.4323182 0.3434224 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= 6786 NPrTT= 33224 LenC2= 6220 LenP2D= 19799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.38D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1407.83572877033 -1407.68042323784 0.155305532498 -1408.01683865232 -0.336415414486 -1407.92664831188 0.090190340445 -1408.13991283498 -0.213264523102 -1408.16666683476 -0.026753999776 -1408.16691535981 -0.000248525053 -1408.16703939356 -0.000124033755 -1408.16704931865 -0.000009925086 -1408.16705156045 -0.000002241803 -1408.16727925337 -0.000227692920 -1408.16727974685 -0.000000493478 -1408.16727947626 0.000000270594 -1408.16727986283 -0.000000386573 -1408.16727988385 -0.000000021018 -1408.16727988497 -0.000000001126 -1408.16727988516 -0.000000000186 -1408.16727988517 -0.000000000011 -1408.16727988517 0.000000000002 -1408.16727989 19 1.403191793492e+03 -5.736809379699e+03 1.719826233261e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662805. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.03D-15 1.23D-09 XBig12= 1.89D+02 4.04D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.03D-15 1.23D-09 XBig12= 9.70D+01 3.28D+00. 78 vectors produced by pass 2 Test12= 9.03D-15 1.23D-09 XBig12= 1.83D-01 6.97D-02. 78 vectors produced by pass 3 Test12= 9.03D-15 1.23D-09 XBig12= 1.25D-04 9.16D-04. 58 vectors produced by pass 4 Test12= 9.03D-15 1.23D-09 XBig12= 1.17D-08 7.91D-06. 9 vectors produced by pass 5 Test12= 9.03D-15 1.23D-09 XBig12= 8.04D-13 1.11D-07. 2 vectors produced by pass 6 Test12= 9.03D-15 1.23D-09 XBig12= 2.79D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 381 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.327 11.304 135.473 0.555 -0.976 112.443 215.045 23.289 260.423 -4.334 -14.606 224.920 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1285.400S 2018-03-13T08:10:01.000+01:00 -88.09120 -88.08694 -18.81923 -18.80819 -18.77407 -18.76005 -10.04821 -10.03074 -9.99346 -9.95174 -9.94502 -9.94220 -9.93455 -9.92193 -7.69191 -7.68787 -5.71544 -5.71156 -5.71086 -5.70700 -5.70053 -5.69618 -1.02465 -1.00865 -0.94411 -0.92955 -0.79476 -0.74040 -0.69786 -0.67457 -0.65495 -0.63090 -0.57436 -0.54470 -0.53090 -0.50016 -0.45631 -0.44368 -0.44148 -0.43296 -0.42234 -0.41705 -0.41286 -0.40816 -0.38557 -0.38079 -0.37283 -0.36281 -0.36019 -0.34783 -0.33746 -0.32326 -0.31204 -0.30664 -0.30299 -0.28396 -0.27244 -0.25816 -0.24050 -0.22640 -0.20544 -0.19887 -0.06592 -0.04848 -0.03768 -0.00661 0.00674 0.02309 0.03202 0.04307 0.08542 0.09027 0.10152 0.10783 0.12299 0.13046 0.13684 0.14067 0.15339 0.15706 0.16548 0.16926 0.17615 0.18645 0.19617 0.20314 0.20459 0.21931 0.23180 0.23371 0.24955 0.26765 0.27969 0.28091 0.28724 0.30023 0.30084 0.32060 0.32882 0.33662 0.34035 0.34758 0.36171 0.37998 0.39712 0.40443 0.42150 0.44954 0.45771 0.46322 0.47048 0.49437 0.50693 0.51364 0.53895 0.56533 0.60038 0.61450 0.62832 0.63528 0.65822 0.67075 0.68868 0.69990 0.72734 0.73947 0.75220 0.77901 0.79155 0.80718 0.82373 0.84762 0.84960 0.85555 0.89187 0.91441 0.93244 0.94139 0.96646 0.98141 1.02885 1.04262 1.06358 1.09001 1.09635 1.10710 1.12192 1.13699 1.17389 1.18274 1.23235 1.27418 1.30912 1.37230 1.57313 1.66534 1.67668 1.72253 5.13246 5.16602 5.17385 5.20696 5.24129 5.25807 7.41427 7.47116 22.36089 22.42696 22.48473 22.50096 22.54024 22.60137 22.63164 22.65844 41.44233 41.50263 41.52246 41.54321 191.65488 191.71346 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S S O O O O C C C C C C C C H H H H H H H H H H H H 0.246624 0.264125 -0.256635 -0.427603 -0.230171 -0.220052 -0.548411 -0.441485 -0.388013 -0.619965 -0.628936 0.262235 0.208688 -0.507488 0.244306 0.302888 0.277321 0.247316 0.267682 0.278773 0.267469 0.293541 0.388873 0.228418 0.247160 0.243340 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 S S O O O O C C C C C C C C 0.246624 0.264125 -0.256635 -0.038730 -0.230171 -0.220052 -0.548411 0.105709 0.136624 -0.073511 -0.067925 0.262235 0.208688 0.211430 0.00000 9.38451763e-01 7.19275740e-01 -1.32046285e-01 1.37327048e+02 1.13035568e+01 1.35473183e+02 5.55018035e-01 -9.75931476e-01 1.12442677e+02 -10.8363 -0.0024 -0.0008 0.0007 4.5750 13.4344 25.6998 36.8103 50.2911 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.0350 36.7514 50.2847 65.9046 72.4998 90.2269 115.8303 135.8059 181.9531 191.7537 234.6251 249.6217 270.2477 285.9531 327.5304 356.9821 391.1616 437.1622 461.5728 478.3357 548.8623 581.7908 605.4803 628.2585 636.7050 646.0985 679.8419 727.9553 785.4917 832.0894 856.5223 893.0358 948.6258 958.8989 983.7753 1006.1976 1009.1966 1062.5914 1105.7515 1109.3329 1111.1547 1146.0673 1147.8337 1158.4512 1220.4032 1251.0043 1265.8527 1288.9524 1301.9384 1315.7432 1341.1034 1420.2549 1426.6129 1432.6799 1438.2867 1442.2808 1451.5413 1464.3990 1640.6728 1665.7789 2985.8312 3003.5415 3009.5258 3024.3102 3035.1929 3095.3967 3101.5023 3106.3893 3108.2272 3124.5605 3145.5971 3514.1163 9.8080 5.9958 5.6601 4.3799 4.3174 4.1827 1.1315 7.0425 5.1689 4.6950 5.8142 2.2703 4.5498 3.6996 4.0343 4.8242 6.5624 3.2747 2.8214 3.8060 4.4516 2.6109 3.8008 5.3918 2.7773 2.5886 3.7086 5.6366 4.7542 5.2990 1.5951 2.3902 1.5210 3.2891 3.6483 2.3038 3.6225 2.8144 1.0774 2.2141 1.3701 1.4508 1.4320 1.9262 1.3952 1.3551 1.6674 1.2049 1.7814 1.3932 1.3835 1.1749 1.0964 1.0833 1.0905 1.0814 1.0502 1.0507 9.1114 8.7698 1.0674 1.0293 1.0620 1.0560 1.0597 1.0984 1.1072 1.1044 1.0930 1.1061 1.1051 1.0640 0.0036 0.0048 0.0084 0.0112 0.0134 0.0201 0.0089 0.0765 0.1008 0.1017 0.1886 0.0833 0.1958 0.1782 0.2550 0.3622 0.5916 0.3687 0.3542 0.5131 0.7901 0.5207 0.8210 1.2539 0.6634 0.6367 1.0099 1.7599 1.7283 2.1617 0.6895 1.1231 0.8065 1.7819 2.0803 1.3743 2.1738 1.8723 0.7761 1.6053 0.9967 1.1227 1.1116 1.5230 1.2243 1.2495 1.5742 1.1794 1.7791 1.4210 1.4661 1.3964 1.3147 1.3101 1.3291 1.3254 1.3037 1.3275 14.4504 14.3375 5.6067 5.4710 5.6671 5.6907 5.7516 6.2005 6.2751 6.2792 6.2213 6.3623 6.4423 7.7413 1.7626 1.8260 0.5889 1.5019 2.0972 2.6232 0.0732 0.6760 3.4061 1.0132 0.3019 1.7003 5.9123 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