Gaussian 09 GINC-KIMIK2073 CBGUSER 000250510 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 148.1171 0 1 AuxInfo=1/0/N:12,11,10,8,9,5,6,4,2,7,3,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3/rA:26OCC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s3;s4;s5;s6;s8s9;s7;s7;s2;s2;s4;s4;s5;s6;s8;s9;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13583.inp" -scrdir="/scratch/" chk=000250510.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000250510 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 2 4 3 13 14 5 6 7 15 16 8 17 9 18 11 12 10 19 10 20 21 22 23 24 25 26 1.4498 1.4501 1.5056 1.1056 1.107 1.4031 1.4015 1.5127 1.1048 1.1061 1.3973 1.0875 1.3973 1.0923 1.4921 1.3349 1.3989 1.0885 1.3985 1.0887 1.0878 1.0987 1.105 1.096 1.0776 1.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 13 2 2 5 1 1 1 7 7 15 3 3 8 3 3 9 4 4 11 5 5 10 6 6 10 8 8 9 7 7 7 22 22 23 7 7 25 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 4 3 13 14 13 14 14 5 6 6 7 15 16 15 16 16 8 17 17 9 18 18 11 12 12 10 19 19 10 20 20 9 21 21 22 23 24 23 24 24 25 26 26 112.9291 105.8694 108.5238 109.3262 112.2318 110.9294 109.8287 119.2748 120.7163 120.0017 105.6302 108.7672 109.1852 112.5762 110.782 109.7606 119.7771 120.4223 119.8006 119.9178 119.2899 120.7909 115.6997 120.6134 123.6607 120.2478 119.8125 119.9396 120.1572 119.8227 120.0201 119.8977 120.032 120.0704 111.0809 110.6772 112.8063 106.4908 107.8441 107.6658 124.2183 123.1818 112.5993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 2 2 2 1 1 13 13 14 14 2 2 6 6 2 2 5 5 1 1 15 15 16 16 3 3 17 17 3 3 18 18 4 4 4 12 12 12 4 4 11 11 5 5 19 19 6 6 20 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 2 2 2 4 4 4 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 3 13 14 7 15 16 5 6 5 6 5 6 8 17 8 17 9 18 9 18 11 12 11 12 11 12 10 19 10 19 10 20 10 20 22 23 24 22 23 24 25 26 25 26 9 21 9 21 8 21 8 21 -175.1574 64.1729 -55.6033 -178.8255 60.1033 -59.6523 -158.7463 22.2265 -40.5165 140.4563 82.7585 -96.2687 -178.8565 1.1966 0.1777 -179.7692 179.0831 -1.3506 0.063 179.6293 36.8233 -144.9735 155.3863 -26.4105 -81.2867 96.9165 -0.233 179.8848 179.7142 -0.1679 -0.2498 179.8161 -179.8094 0.2565 73.6141 -44.4628 -165.1642 -104.528 137.3951 16.6937 2.222 -178.1008 -179.7233 -0.0461 0.0473 -179.8954 179.9293 -0.0133 0.1951 -179.8623 -179.8709 0.0717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 156 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= 5050 NPrTT= 25494 LenC2= 4693 LenP2D= 16006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 9.94D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00169 0.00317 0.01026 0.01038 0.01391 0.01512 0.02046 0.02088 0.02093 0.02106 0.02109 0.02113 0.02115 0.02118 0.02962 0.03042 0.06283 0.06420 0.07141 0.07266 0.07408 0.07588 0.11402 0.11603 0.13916 0.13958 0.14568 0.15898 0.15994 0.16000 0.16000 0.16000 0.16001 0.16006 0.16023 0.16102 0.21997 0.22000 0.22165 0.23299 0.23963 0.24631 0.24825 0.25105 0.28466 0.31715 0.32784 0.32923 0.33036 0.33055 0.33140 0.33230 0.33828 0.34124 0.34480 0.34964 0.34983 0.35063 0.35074 0.35957 0.36157 0.36729 0.37944 0.40570 0.41665 0.42764 0.45336 0.45739 0.45823 0.47091 0.58025 RFO step: Lambda=-1.73310372D-08. 1 2 3 0.00199373 0.00000183 0.00000000 0.00000116 0.00000003 0.00000003 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 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 2.76405 2.78513 2.87094 2.10528 2.10795 2.67936 2.67481 2.86529 2.10004 2.10931 2.66880 2.07487 2.67222 2.06657 2.86264 2.56730 2.67371 2.07108 2.67150 2.07141 2.07093 2.09413 2.08789 2.08453 2.07244 2.07101 1.95443 1.91182 1.92183 1.91340 1.92474 1.91973 1.87202 2.08576 2.11606 2.08116 1.89736 1.92197 1.89883 1.93785 1.91880 1.88874 2.10394 2.09185 2.08739 2.09781 2.07223 2.11311 2.02192 2.10602 2.15497 2.09546 2.09190 2.09581 2.10161 2.08839 2.09319 2.08637 2.09746 2.09935 1.93600 1.91995 1.94928 1.85940 1.89313 1.90352 2.12569 2.12011 2.03738 -3.08702 1.07662 -0.97900 -3.02227 1.13436 -0.93296 -2.89222 0.27130 -0.77443 2.38909 1.28680 -1.83287 -3.11334 0.03114 0.00677 -3.13194 3.11680 -0.03337 -0.00293 3.13009 0.93228 -2.23421 3.04914 -0.11735 -1.14455 1.97215 -0.00516 -3.14127 3.13356 -0.00256 -0.00252 3.13875 -3.13534 0.00593 1.01779 -1.03493 3.13196 -2.09814 2.13233 0.01604 0.04876 -3.09396 -3.11969 0.02078 -0.00033 -3.13826 3.13577 -0.00216 0.00416 -3.14110 -3.13711 0.00082 0.00003 0.00008 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -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 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00031 0.00004 0.00001 -0.00004 0.00003 -0.00004 0.00000 -0.00006 -0.00005 -0.00002 0.00001 0.00003 0.00000 -0.00005 -0.00001 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00003 -0.00010 0.00000 -0.00006 0.00011 -0.00006 -0.00006 0.00007 -0.00010 0.00008 0.00002 -0.00003 -0.00012 -0.00018 0.00004 0.00011 0.00018 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00008 -0.00008 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00003 0.00001 -0.00007 0.00000 0.00010 0.00016 -0.00026 -0.00072 -0.00061 -0.00072 0.00096 0.00101 0.00097 -0.00326 -0.00351 -0.00337 -0.00362 -0.00336 -0.00361 -0.00035 -0.00038 -0.00011 -0.00014 0.00030 0.00047 0.00006 0.00023 0.00054 0.00060 0.00039 0.00045 0.00071 0.00076 0.00008 0.00001 0.00011 0.00003 0.00001 0.00005 -0.00016 -0.00012 0.00071 0.00068 0.00066 0.00065 0.00062 0.00060 -0.00007 -0.00018 -0.00001 -0.00011 0.00000 -0.00005 0.00007 0.00002 -0.00004 0.00001 -0.00008 -0.00003 0.00000 0.00005 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00004 0.00007 -0.00009 -0.00005 0.00005 0.00005 -0.00003 0.00001 0.00002 -0.00003 -0.00004 0.00000 0.00011 -0.00005 -0.00002 0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00003 -0.00004 0.00001 0.00001 0.00003 -0.00005 -0.00007 0.00013 -0.00009 -0.00014 -0.00002 0.00028 0.00037 0.00029 -0.00020 -0.00023 -0.00024 -0.00027 -0.00022 -0.00025 -0.00001 -0.00004 0.00002 -0.00001 0.00000 0.00004 -0.00003 0.00002 -0.00022 -0.00008 -0.00028 -0.00015 -0.00031 -0.00017 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00002 -0.00002 -0.00003 0.00045 0.00044 0.00041 0.00031 0.00030 0.00027 0.00006 -0.00013 0.00021 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00006 0.00036 0.00007 0.00001 -0.00004 0.00002 -0.00003 -0.00009 -0.00006 -0.00005 -0.00002 0.00001 0.00003 -0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00014 0.00007 -0.00015 0.00007 -0.00001 -0.00001 0.00003 -0.00009 0.00010 -0.00001 -0.00007 -0.00013 -0.00007 -0.00001 0.00009 0.00019 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00008 -0.00009 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00002 -0.00006 0.00003 0.00005 0.00008 -0.00013 -0.00081 -0.00075 -0.00074 0.00124 0.00138 0.00126 -0.00347 -0.00374 -0.00361 -0.00389 -0.00358 -0.00386 -0.00036 -0.00042 -0.00009 -0.00015 0.00030 0.00052 0.00003 0.00025 0.00032 0.00051 0.00011 0.00030 0.00040 0.00059 0.00007 -0.00001 0.00013 0.00005 0.00005 0.00008 -0.00018 -0.00014 0.00116 0.00112 0.00107 0.00096 0.00092 0.00087 -0.00001 -0.00031 0.00020 -0.00010 0.00001 -0.00005 0.00009 0.00003 -0.00007 -0.00001 -0.00010 -0.00004 2.76412 2.78550 2.87101 2.10529 2.10791 2.67938 2.67479 2.86521 2.09997 2.10926 2.66879 2.07488 2.67225 2.06656 2.86261 2.56731 2.67372 2.07109 2.67148 2.07141 2.07093 2.09415 2.08790 2.08452 2.07245 2.07103 1.95429 1.91189 1.92168 1.91346 1.92473 1.91972 1.87205 2.08568 2.11616 2.08115 1.89729 1.92184 1.89875 1.93783 1.91888 1.88893 2.10396 2.09185 2.08738 2.09780 2.07224 2.11311 2.02200 2.10592 2.15498 2.09546 2.09190 2.09581 2.10162 2.08838 2.09319 2.08636 2.09746 2.09936 1.93600 1.91999 1.94926 1.85941 1.89308 1.90355 2.12574 2.12020 2.03725 -3.08783 1.07587 -0.97974 -3.02103 1.13574 -0.93169 -2.89569 0.26756 -0.77805 2.38520 1.28321 -1.83673 -3.11370 0.03072 0.00668 -3.13209 3.11710 -0.03285 -0.00289 3.13034 0.93260 -2.23369 3.04925 -0.11705 -1.14415 1.97274 -0.00509 -3.14128 3.13369 -0.00250 -0.00247 3.13882 -3.13551 0.00579 1.01894 -1.03381 3.13303 -2.09718 2.13325 0.01691 0.04875 -3.09426 -3.11949 0.02068 -0.00032 -3.13831 3.13585 -0.00214 0.00409 -3.14111 -3.13721 0.00078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000009 0.007162 0.001994 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.962385e-08 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 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 2 4 3 13 14 5 6 7 15 16 8 17 9 18 11 12 10 19 10 20 21 22 23 24 25 26 1.4627 1.4738 1.5192 1.1141 1.1155 1.4179 1.4154 1.5162 1.1113 1.1162 1.4123 1.098 1.4141 1.0936 1.5148 1.3586 1.4149 1.096 1.4137 1.0961 1.0959 1.1082 1.1049 1.1031 1.0967 1.0959 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 1 1 1 3 3 13 2 2 5 1 1 1 7 7 15 3 3 8 3 3 9 4 4 11 5 5 10 6 6 10 8 8 9 7 7 7 22 22 23 7 7 25 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 4 3 13 14 13 14 14 5 6 6 7 15 16 15 16 16 8 17 17 9 18 18 11 12 12 10 19 19 10 20 20 9 21 21 22 23 24 23 24 24 25 26 26 111.9803 109.5394 110.1125 109.6296 110.2792 109.9924 107.2586 119.5055 121.2412 119.2416 108.7109 110.1205 108.7947 111.0304 109.9389 108.2168 120.5471 119.8544 119.5984 120.1955 118.7301 121.0725 115.8473 120.6658 123.4704 120.0612 119.8571 120.0809 120.4132 119.6559 119.9309 119.5401 120.1758 120.2838 110.9247 110.0052 111.6856 106.5356 108.4686 109.0639 121.7931 121.4734 116.7335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 2 2 2 1 1 13 13 14 14 2 2 6 6 2 2 5 5 1 1 15 15 16 16 3 3 17 17 3 3 18 18 4 4 4 12 12 12 4 4 11 11 5 5 19 19 6 6 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 2 2 2 4 4 4 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 3 13 14 7 15 16 5 6 5 6 5 6 8 17 8 17 9 18 9 18 11 12 11 12 11 12 10 19 10 19 10 20 10 20 22 23 24 22 23 24 25 26 25 26 9 21 9 21 8 21 8 -176.8733 61.6858 -56.0928 -173.1632 64.9938 -53.4544 -165.712 15.5443 -44.3716 136.8847 73.7279 -105.0158 -178.3814 1.784 0.3876 -179.447 178.5793 -1.9119 -0.1677 179.3412 53.4156 -128.0107 174.7027 -6.7235 -65.5779 112.9958 -0.2956 -179.9816 179.5395 -0.1465 -0.1443 179.837 -179.6415 0.3398 58.3148 -59.297 179.4481 -120.2145 122.1737 0.9188 2.7938 -177.2706 -178.745 1.1907 -0.0191 -179.8093 179.6662 -0.124 0.2382 -179.9717 -179.743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 AuxInfo=1/0/N:12,11,10,8,9,5,6,4,2,7,3,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3/rA:26OCC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s3;s4;s5;s6;s8s9;s7;s7;s2;s2;s4;s4;s5;s6;s8;s9;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.449801 0.000000 2.358459 1.505551 0.000000 1.450062 2.417163 3.690861 0.000000 3.649942 2.510208 1.403055 4.884685 0.000000 2.671846 2.527104 1.401457 4.092605 2.428800 0.000000 2.360681 3.696295 4.704313 1.512671 6.004217 4.721518 0.000000 4.753219 3.795763 2.422494 6.094469 1.397348 2.797783 7.073470 0.000000 4.053313 3.807709 2.422786 5.482217 2.799935 1.397293 6.026039 2.421410 0.000000 4.916626 4.304226 2.798865 6.346048 2.424673 2.423151 7.085486 1.398938 1.398509 0.000000 2.693768 4.094635 4.747574 2.544002 6.013219 4.533665 1.492065 6.906947 5.668535 6.762322 0.000000 3.545376 4.795514 5.864994 2.475181 7.181479 5.835000 1.334853 8.262909 7.127590 8.242351 2.493185 0.000000 2.083961 1.105645 2.179164 2.694553 2.729980 3.371798 4.031562 4.091611 4.543664 4.832646 4.380573 5.158888 0.000000 2.095118 1.106956 2.163953 2.639704 2.990107 3.104904 4.020599 4.254341 4.337446 4.801807 4.732623 4.896408 1.810557 0.000000 2.086659 2.665195 3.988854 1.104821 5.140697 4.435213 2.189066 6.372628 5.821274 6.661454 3.466779 2.666029 3.083518 2.405998 0.000000 2.092949 2.668612 4.049408 1.106142 5.041962 4.703989 2.167739 6.332690 6.067470 6.769753 2.994910 3.058948 2.470273 2.985092 1.808462 0.000000 4.047685 2.716113 2.167106 5.073516 1.087463 3.416844 6.343617 2.155354 3.887378 3.408001 6.480605 7.495727 2.565759 3.062441 5.275201 5.027747 0.000000 2.299473 2.726497 2.157593 3.597053 3.413966 1.092349 3.952307 3.890061 2.169869 3.417994 3.758688 4.983409 3.663837 3.242841 3.955798 4.385461 4.313739 0.000000 5.730711 4.665196 3.408853 7.022411 2.156356 3.886305 8.066237 1.088522 3.407743 2.159144 7.906068 9.264465 4.803002 5.062185 7.279717 7.164927 2.478972 4.978580 0.000000 4.676168 4.681679 3.408741 6.057383 3.888595 2.156534 6.374983 3.408485 1.088663 2.159732 5.898003 7.397948 5.477505 5.185489 6.404825 6.743108 4.976035 2.497896 4.307494 0.000000 5.969610 5.392041 3.886704 7.406756 3.409673 3.408766 8.083732 2.159562 2.159584 1.087838 7.679464 9.230572 5.900302 5.867417 7.724460 7.842069 4.304578 4.317895 2.486651 2.488246 0.000000 3.142118 4.375191 5.074577 2.930589 6.200256 5.048628 2.147694 7.127199 6.152732 7.108971 1.098670 3.123859 4.390880 5.128372 3.973435 2.975608 6.552760 4.445109 8.054908 6.468618 8.025151 0.000000 2.245322 3.574569 3.924204 2.712512 5.186865 3.546099 2.147442 5.958912 4.605351 5.717789 1.104964 3.296873 3.992230 4.325832 3.621351 3.276618 5.777463 2.796207 6.976089 4.818354 6.606543 1.765568 0.000000 3.665350 5.096310 5.639901 3.487227 6.934376 5.222439 2.166859 7.728385 6.241862 7.430111 1.096019 2.676418 5.455392 5.684416 4.279583 4.004416 7.477328 4.334669 8.751574 6.295338 8.278519 1.773784 1.776859 0.000000 3.972519 5.021064 6.210077 2.742431 7.482488 6.304112 2.135650 8.628764 7.633320 8.697337 3.494393 1.077639 5.382092 4.891452 2.510141 3.272013 7.708920 5.507124 9.602064 7.961465 9.710110 4.076629 4.208918 3.748439 0.000000 4.424063 5.754960 6.721546 3.482525 8.064939 6.542695 2.126761 9.077445 7.760610 8.946670 2.773237 1.079135 6.126407 5.916999 3.736530 4.019347 8.439899 5.612801 10.101568 7.910686 9.890717 3.377825 3.677227 2.521250 1.794330 0.000000 2.5525643 0.3984790 0.3633893 -9.89864 -9.89814 -9.89672 -9.89637 -9.89196 -9.87739 -9.87474 -0.94593 -0.77996 -0.73582 -0.69535 -0.67313 -0.63138 -0.61729 -0.58436 -0.54268 -0.52203 -0.48028 -0.45965 -0.44280 -0.43468 -0.41511 -0.40004 -0.39721 -0.37886 -0.37083 -0.36903 -0.35102 -0.34674 -0.31703 -0.31600 -0.30888 -0.29686 -0.29138 -0.26775 -0.22430 -0.21994 -0.21569 -0.20420 -0.03101 -0.02858 -0.01562 0.06018 0.09422 0.10018 0.10378 0.11375 0.12342 0.13610 0.13867 0.14477 0.14933 0.15608 0.16109 0.17019 0.17541 0.18392 0.18912 0.19590 0.20006 0.22409 0.22690 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76113 -9.94589 -9.94339 -9.90837 -9.90738 -9.89864 -9.89814 -9.89672 -9.89637 -9.89196 -9.87739 -9.87474 -0.94593 -0.77996 -0.73582 -0.69535 -0.67313 -0.63138 -0.61729 -0.58436 -0.54268 -0.52203 -0.48028 -0.45965 -0.44280 -0.43468 -0.41511 -0.40004 -0.39721 -0.37886 -0.37083 -0.36903 -0.35102 -0.34674 -0.31703 -0.31600 -0.30888 -0.29686 -0.29138 -0.26775 -0.22430 -0.21994 -0.21569 -0.20420 -0.03101 -0.02858 -0.01562 0.06018 0.09422 0.10018 0.10378 0.11375 0.12342 0.13610 0.13867 0.14477 0.14933 0.15608 0.16109 0.17019 0.17541 0.18392 0.18912 0.19590 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0.01161 -0.30564 -0.04903 -1.10865 -0.65912 0.34982 -0.30616 0.08135 -0.11522 0.00162 0.00531 0.00700 0.02120 -0.00298 -0.00419 -0.00327 0.00480 0.00421 -0.00443 -0.00129 -0.00531 0.00079 0.00227 0.00044 0.00066 -0.00089 0.00012 -0.00001 0.00019 -0.00005 0.00027 0.00009 0.00004 0.00210 0.00181 -0.00818 -0.00146 0.00605 0.00394 0.00046 0.00272 -0.03412 -0.00944 0.00254 -0.00068 -0.05233 0.04041 -0.00901 -0.01237 0.02462 -0.02094 -0.01559 0.00035 -0.05719 0.00293 0.05749 0.04509 0.03317 0.03371 0.10550 0.05377 0.09163 0.04618 -0.02065 0.02001 -0.00400 -0.03439 -0.01488 -0.02128 -0.02908 0.05760 -0.05884 0.31153 0.18122 -0.48251 -0.25862 -0.19025 -0.03380 0.31236 -0.05228 0.18077 0.39460 0.02057 -0.12545 -0.30329 0.71694 -0.28516 0.08023 -0.43514 0.27093 -0.19989 0.55227 -1.31536 1.03955 -0.65994 -0.79178 -0.68741 -0.17183 -0.02930 -0.47620 1.04304 -0.39923 0.01320 0.40484 -0.64426 0.06129 -0.22228 -0.35533 -0.51431 -0.01805 0.06779 -0.12058 0.22136 0.01249 0.12667 0.08610 0.09182 -0.38049 -0.22633 -0.21377 0.49505 0.77980 -0.44423 0.85955 -0.06939 -0.38461 -2.55646 0.60237 -0.60050 -0.19161 -0.04025 -0.43069 -0.29810 -0.07087 0.67563 -0.09742 -0.43782 -0.27101 -0.30268 -0.89982 -0.35873 -0.09808 -0.11842 -0.36592 0.16936 0.28490 0.13210 0.30068 0.15212 0.77135 0.23480 3.19764 0.82845 -0.73159 1.18501 -0.39769 1.16859 0.02245 -0.23906 -0.03148 -0.05623 0.01007 0.02355 0.02343 -0.03876 -0.05647 0.05692 0.01371 0.06841 -0.00255 -0.02561 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|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 1.13235 0.85938 0.94132 0.91717 0.95564 1.35571 1.11671 0.17082 0.47616 0.37194 1.17435 0.81411 0.74505 0.64280 0.81168 0.96222 0.84174 0.04016 0.20978 0.11313 1.17437 0.81397 0.75860 0.38716 0.90060 0.79589 0.90639 -0.12334 0.13658 -0.15783 1.17438 0.81411 0.74679 0.64706 0.74499 0.95834 0.90479 0.04539 0.22458 0.11669 1.17435 0.81406 0.75089 0.53426 0.91585 0.79770 0.92054 0.06129 0.23389 0.21803 1.17436 0.81400 0.75247 0.55254 0.94104 0.78370 0.90289 0.13036 0.23150 0.10484 1.17446 0.81406 0.76590 0.31753 0.87744 0.83480 0.85263 -0.02890 0.02408 -0.16141 1.17439 0.81413 0.75611 0.50241 0.92633 0.78715 0.90770 0.11286 0.22577 0.02105 1.17439 0.81411 0.75581 0.50632 0.91320 0.78349 0.92439 -0.03567 0.21643 0.17215 1.17439 0.81415 0.75582 0.51327 0.92919 0.78635 0.90602 0.12531 0.19998 0.04156 1.17416 0.81429 0.72383 0.73355 0.95061 0.90518 0.89308 0.25493 0.20001 0.17623 1.17435 0.81421 0.74769 0.60063 0.89608 0.85504 0.90509 0.19152 0.24372 0.33253 0.51656 0.27644 0.51493 0.28136 0.51663 0.27167 0.51587 0.28977 0.52080 0.24504 0.51251 0.21613 0.52004 0.25183 0.51974 0.25080 0.51991 0.24964 0.51063 0.26761 0.50372 0.22453 0.51322 0.26319 0.52235 0.24902 0.52099 0.24893 -0.1656 -0.1732 1.4560 1.4756 -68.1595 -74.3496 -65.0231 -1.6355 -1.5184 -1.3791 1.0179 -5.1722 4.1543 -1.6355 -1.5184 -1.3791 52.4759 9.6202 -5.2903 0.9240 -1.7482 -8.9558 11.1349 3.4298 3.8649 -9.4186 -3324.7312 -235.0137 -519.6421 58.5168 -22.8249 161.1051 20.0935 -40.0369 0.3454 -621.3778 -616.6682 -125.3654 -3.5221 -17.2372 45.6324 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 0 148.1171 AuxInfo=1/0/N:12,11,10,8,9,5,6,4,2,7,3,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3/rA:26OCC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s3;s4;s5;s6;s8s9;s7;s7;s2;s2;s4;s4;s5;s6;s8;s9;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.462674 0.000000 2.435963 1.519237 0.000000 1.473830 2.434198 3.766713 0.000000 3.747788 2.537750 1.417857 4.954906 0.000000 2.769821 2.557764 1.415450 4.229532 2.444286 0.000000 2.430006 3.749494 4.862162 1.516248 6.160542 4.972883 0.000000 4.882491 3.841777 2.457691 6.204508 1.412270 2.827149 7.295826 0.000000 4.177706 3.853580 2.452851 5.641672 2.819318 1.414076 6.324462 2.443912 0.000000 5.058802 4.360492 2.841642 6.496212 2.449128 2.454003 7.370028 1.414867 1.413695 0.000000 2.925481 4.258510 5.110416 2.568369 6.373533 5.058969 1.514844 7.384121 6.282878 7.349109 0.000000 3.537813 4.806534 5.934822 2.499184 7.255908 5.965617 1.358558 8.382946 7.295004 8.404086 2.531884 0.000000 2.121610 1.114067 2.173125 2.711735 2.747780 3.371920 4.050505 4.119589 4.557805 4.862222 4.410295 5.200407 0.000000 2.116585 1.115479 2.170526 2.660301 2.941262 3.187876 4.090604 4.238214 4.412865 4.840307 4.918167 4.913793 1.795225 0.000000 2.129313 2.740279 4.103607 1.111291 5.226140 4.623235 2.177921 6.493822 6.019723 6.833910 3.519054 2.614449 3.155911 2.490669 0.000000 2.116150 2.630231 4.060073 1.116197 5.044365 4.775992 2.167765 6.372056 6.160962 6.850897 2.883852 3.183027 2.423650 2.923541 1.804553 0.000000 4.130167 2.737992 2.183067 5.106181 1.097976 3.440635 6.443272 2.175277 3.917263 3.441273 6.738304 7.537357 2.592404 2.964082 5.311494 4.991893 0.000000 2.371043 2.750406 2.165072 3.752412 3.429196 1.093584 4.227243 3.920618 2.189020 3.450518 4.308723 5.131915 3.656298 3.368524 4.182981 4.478136 4.335829 0.000000 5.863064 4.713199 3.448208 7.123195 2.176412 3.923103 8.278405 1.095969 3.439019 2.181156 8.366192 9.379551 4.837184 5.025699 7.381739 7.193231 2.500199 5.016535 0.000000 4.799420 4.731710 3.443081 6.237253 3.915448 2.176009 6.710136 3.438357 1.096142 2.178631 6.576523 7.593795 5.493495 5.287460 6.630167 6.860225 5.013388 2.520916 4.346818 0.000000 6.122494 5.456348 3.937531 7.570761 3.442867 3.447457 8.393887 2.182108 2.182208 1.095889 8.311034 9.412360 5.937399 5.913049 7.907798 7.936697 4.346288 4.359055 2.515047 2.513262 0.000000 3.273075 4.371275 5.292676 2.839559 6.410818 5.457401 2.172982 7.474822 6.673025 7.593027 1.108167 3.257488 4.238197 5.101046 3.871919 2.710036 6.639696 4.880650 8.380101 7.076733 8.566941 0.000000 2.594281 3.903996 4.457098 2.831155 5.731335 4.207195 2.158851 6.605469 5.334647 6.440652 1.104865 3.255109 4.175575 4.703601 3.816109 3.272283 6.235569 3.444647 7.612384 5.566176 7.356979 1.773613 0.000000 3.942317 5.323508 6.118007 3.519144 7.408843 5.921277 2.178637 8.360491 7.074290 8.217823 1.103084 2.673950 5.512575 5.944607 4.345761 3.872021 7.817843 5.074471 9.362375 7.236977 9.134904 1.794242 1.798240 0.000000 3.853080 4.931284 6.123455 2.735637 7.395388 6.247115 2.149030 8.556775 7.587248 8.644708 3.536059 1.096686 5.386452 4.786886 2.378264 3.445092 7.614117 5.474168 9.525314 7.932118 9.664453 4.192287 4.176880 3.768508 0.000000 4.444428 5.789677 6.835592 3.510272 8.186758 6.731309 2.145100 9.259247 8.001410 9.181701 2.785774 1.095933 6.169091 5.969294 3.709799 4.119273 8.519392 5.817064 10.279063 8.189812 10.153958 3.548732 3.567465 2.467336 1.866845 0.000000 2.5498653 0.3673708 0.3429974 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= 146 146 146 146 146 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 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= 5050 NPrTT= 25494 LenC2= 4648 LenP2D= 15814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.09D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -501.838295839364 -501.919995568308 -0.081699728944 -502.056085379645 -0.136089811336 -502.059389252319 -0.003303872674 -502.064617341306 -0.005228088987 -502.064726820680 -0.000109479374 -502.064740880712 -0.000014060032 -502.064742662019 -0.000001781308 -502.064682685069 0.000059976950 -502.064682810148 -0.000000125079 -502.064682836955 -0.000000026807 -502.064682927279 -0.000000090324 -502.064682929895 -0.000000002616 -502.064682929914 -0.000000000019 -502.064682929944 -0.000000000030 -502.064682929949 -0.000000000005 -502.064682930 16 4.999977260017e+02 -2.464430999779e+03 8.142495316516e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.51711052e-02 -6.81232052e-02 5.72838820e-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 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002471060 0.001297123 -0.001772417 -0.003373922 -0.000475366 -0.008469218 -0.003322199 -0.001899009 0.011012961 0.001029462 -0.000021314 -0.005653248 0.000285036 -0.000641203 0.002335154 -0.008290358 0.004680238 -0.005506768 0.008282492 -0.003621845 0.006712092 0.008885829 -0.003705347 0.005239326 0.001057594 0.002921433 -0.008182699 0.009181023 -0.000441426 -0.005165372 0.007221257 -0.005481280 -0.011460855 -0.015953824 0.012022833 -0.002305952 0.003426850 -0.001620310 0.005756194 0.000599499 0.002076792 0.005407451 -0.005563827 0.002340701 0.003261686 -0.002185952 -0.003149710 0.005046233 -0.000996750 -0.002225209 0.006140014 -0.000574194 -0.000285623 0.000480208 0.004323379 -0.002020472 0.002136363 0.000383994 0.001590075 -0.004715058 0.004927001 -0.000420193 -0.002640007 -0.000470733 -0.006333221 0.001794194 -0.001501966 -0.000378344 0.001331603 -0.005466646 0.001756675 -0.002298132 0.001402976 0.007402788 0.013158390 -0.005777081 -0.003368788 -0.011642144 0.015953824 0.005353519 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -502.072276136137 -502.072641788034 -0.000365651897 -502.072642649821 -0.000000861787 -502.072643264394 -0.000000614573 -502.072722460433 -0.000079196039 -502.072722676634 -0.000000216201 -502.072722618947 0.000000057687 -502.072722747061 -0.000000128113 -502.072722749561 -0.000000002501 -502.072722749707 -0.000000000146 -502.072722749726 -0.000000000019 -502.072722749727 -0.000000000001 -502.072722750 12 4.994048098355e+02 -2.439031889899e+03 8.018906894183e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 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 O O O O O O O O O O O O O O O O O O O O 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 -18.764419 -9.949112 -9.947245 -9.915400 -9.912321 -9.902885 -9.902430 -9.900689 -9.900350 -9.895314 -9.889131 -9.884356 -0.935176 -0.772474 -0.732443 -0.691725 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1.111114 1.123596 1.137937 1.181654 1.185109 1.200320 1.218819 1.245013 1.281301 1.336944 1.371332 1.490875 1.771566 22.317266 22.404750 22.528667 22.557716 22.566189 22.605368 22.642070 22.660887 22.684898 22.698981 22.780919 41.537774 29.117845 15.958275 15.958469 15.957170 15.955224 15.955917 15.955382 15.956089 15.956229 15.954743 15.955964 15.956138 2.464710 1.497148 1.523997 1.613201 1.606120 1.599328 1.437283 1.602723 1.458925 1.496866 1.324885 1.076162 1.500991 1.050266 1.181093 1.252340 1.189778 1.309920 1.245181 1.196683 1.158516 1.166648 1.201779 1.223930 1.173890 1.390247 1.472375 2.011403 1.307474 1.150841 1.305717 1.874541 1.383009 1.402916 1.429407 1.642642 1.437959 1.322454 1.556614 1.272709 1.171085 1.107625 1.113533 1.124491 1.229381 1.206256 1.298017 1.320975 1.309442 1.371687 1.007437 1.267084 1.272485 1.366028 1.235114 1.014195 1.087030 1.192920 1.342994 1.563986 1.336186 1.263390 1.325575 1.625702 1.288460 1.328861 1.541754 1.396409 1.845643 2.160531 2.006951 1.590880 1.665079 1.633937 1.414117 1.648369 1.646248 1.702863 1.557469 1.994101 2.150651 2.168127 2.281281 1.627930 1.758678 1.881917 2.058555 3.222742 2.338726 1.898522 2.315581 3.257521 1.706230 1.908191 2.887277 2.347407 2.616191 2.844999 2.919245 2.837707 2.927991 2.922071 2.983797 3.052015 2.960595 2.923017 2.676199 2.946965 2.883984 2.715862 2.678397 2.642571 2.640571 2.593073 2.598269 2.845642 2.785680 2.617593 2.651646 2.739983 2.810715 2.848230 2.904849 5.120626 57.407709 57.405412 57.407414 57.401334 57.395047 57.396174 57.398015 57.389860 57.396172 57.393683 57.381049 105.846637 4.994048098355D+02 PT1454.600S 2018-02-10T12:29:29.000+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 O C C C C C C C C C C C H H H H H H H H H H H H H H -0.297201 -0.355018 0.407608 -0.377114 -0.420852 -0.387687 0.529415 -0.227907 -0.224601 -0.246047 -0.825863 -0.760860 0.206999 0.203704 0.211705 0.194363 0.234163 0.271353 0.228132 0.229461 0.230442 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1.01367 1.02826 1.05469 1.06318 1.09801 1.11111 1.12360 1.13794 1.18165 1.18511 1.20032 1.21882 1.24501 1.28130 1.33694 1.37133 1.49088 1.77157 22.31727 22.40475 22.52867 22.55772 22.56619 22.60537 22.64207 22.66089 22.68490 22.69898 22.78092 41.53777 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76442 -9.94911 -9.94724 -9.91540 -9.91232 -9.90289 -9.90243 -9.90069 -9.90035 -9.89531 -9.88913 -9.88436 -0.93518 -0.77247 -0.73244 -0.69172 -0.66833 -0.62859 -0.61680 -0.58645 -0.54006 -0.51954 -0.47767 -0.45525 -0.43896 -0.42801 -0.41367 -0.39980 -0.39396 -0.37917 -0.36964 -0.36628 -0.35380 -0.34173 -0.32164 -0.31322 -0.31044 -0.29673 -0.29358 -0.26949 -0.22279 -0.22019 -0.21697 -0.20406 -0.03407 -0.03060 -0.02565 0.06246 0.09164 0.09435 0.09753 0.10769 0.11600 0.13194 0.13659 0.14173 0.14731 0.15033 0.15518 0.16621 0.17374 0.17854 0.18497 0.19320 0.19620 0.21555 0.21726 0.22983 0.23592 0.25387 0.25681 0.26122 0.27423 0.28065 0.29212 0.30291 0.31751 0.32936 0.33312 0.34148 0.34919 0.36057 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-2.43386 0.29401 -1.79952 0.98186 -0.08466 1.36844 0.05068 -0.15835 -0.02994 -0.04668 0.01107 0.02286 0.04051 -0.02763 -0.06941 0.06517 -0.00609 0.05289 -0.00215 -0.01069 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 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 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0.47135 0.37977 1.17438 0.81414 0.74221 0.65314 0.81130 0.95178 0.83732 0.04103 0.19283 0.12234 1.17440 0.81400 0.75719 0.41042 0.89285 0.79246 0.89779 -0.13265 0.14132 -0.13718 1.17442 0.81411 0.74421 0.66545 0.74135 0.95841 0.89065 0.04371 0.22861 0.12168 1.17438 0.81410 0.74996 0.54657 0.91050 0.79707 0.90770 0.04045 0.23809 0.21162 1.17439 0.81403 0.75176 0.56755 0.93742 0.78013 0.89361 0.12542 0.23176 0.12812 1.17450 0.81408 0.76536 0.33563 0.84824 0.86299 0.83058 -0.00655 -0.04126 -0.10400 1.17442 0.81416 0.75561 0.51472 0.92180 0.78467 0.89609 0.09754 0.22365 0.04359 1.17442 0.81414 0.75557 0.51852 0.90839 0.78097 0.91198 -0.03660 0.22268 0.16719 1.17442 0.81418 0.75532 0.52659 0.92778 0.78292 0.89190 0.12580 0.20164 0.04154 1.17420 0.81432 0.72455 0.73253 0.94044 0.89235 0.89639 0.24740 0.18857 0.18378 1.17443 0.81423 0.75027 0.61319 0.87407 0.87207 0.87272 0.22428 0.21243 0.32020 0.51299 0.28392 0.51135 0.28648 0.51447 0.27456 0.51175 0.30287 0.51627 0.25851 0.51200 0.21429 0.51645 0.25951 0.51623 0.25954 0.51614 0.25755 0.50760 0.27825 0.50463 0.23891 0.51070 0.26800 0.51366 0.26391 0.51328 0.26283 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 O C C C C C C C C C C C H H H H H H H H H H H H H H -0.297463 -0.340470 0.389403 -0.382596 -0.390419 -0.404192 0.520437 -0.226267 -0.217259 -0.242092 -0.794537 -0.727876 0.203089 0.202170 0.210964 0.185385 0.225220 0.273715 0.224039 0.224229 0.226310 0.214154 0.256457 0.221293 0.222422 0.223884 0.00000 -1.89168412e-01 -1.78351874e-01 5.64195391e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4808 -0.4533 1.4340 1.5790 -66.5834 -74.1728 -65.9218 -0.9181 -0.8591 -1.8777 2.3093 -5.2801 2.9709 -0.9181 -0.8591 -1.8777 46.8749 6.5102 -3.2592 -3.6111 -2.3402 -13.1759 10.4863 2.1259 4.5745 -10.8874 -3552.4570 -266.8445 -489.2294 58.8988 -12.2537 136.0839 28.0946 -62.3343 9.4798 -669.7319 -657.9622 -124.8837 -10.2080 -26.5890 42.2303 0 -502.0727227 4.4E-9 1.73E-5 1.7168832,-3.9256525,2.2087693,-0.6825689,-0.6387372,-1.3959885 C01 [X(C11H14O1)] -0.1891684 -0.1783519 0.5641954 @ 0.000046822 0.000018502 -0.000063894 0.000020720 -0.000010782 0.000036667 0.000001366 0.000003011 0.000007328 -0.000092407 0.000007479 0.000053302 -0.000000373 0.000004868 -0.000000751 0.000000202 -0.000005200 -0.000002579 0.000015040 -0.000027592 -0.000000378 0.000000328 0.000002302 0.000002820 0.000000410 -0.000004309 0.000001405 0.000001175 -0.000003062 0.000006397 0.000002263 0.000008452 -0.000003885 -0.000000547 -0.000012556 0.000005173 -0.000007988 0.000007869 -0.000001967 -0.000002964 0.000004240 -0.000007957 0.000002630 0.000005188 -0.000024921 0.000003756 0.000009092 -0.000007557 -0.000001830 0.000008413 0.000006348 0.000003036 -0.000003774 -0.000001611 -0.000000659 0.000003397 0.000007535 0.000002012 -0.000007545 0.000000127 0.000001364 -0.000004307 0.000004840 -0.000001526 -0.000003562 0.000003654 0.000004948 -0.000009745 0.000002048 0.000002727 -0.000004571 0.000001573 -0.000001261 0.000009921 -0.000014262 0.000000755 0.000004272 -0.000009455 148.1171 AuxInfo=1/0/N:12,11,10,8,9,5,6,4,2,7,3,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3/rA:26OCC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s3;s4;s5;s6;s8s9;s7;s7;s2;s2;s4;s4;s5;s6;s8;s9;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000250510 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:12,11,10,8,9,5,6,4,2,7,3,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3/rA:26OCC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s3;s4;s5;s6;s8s9;s7;s7;s2;s2;s4;s4;s5;s6;s8;s9;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14275.inp" -scrdir="/scratch/" chk=000250510-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000250510 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000177 0.000045 0.060779 0.019436 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.684139e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 635.6636740938 148 344 148 44 44 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 0 148.1171 AuxInfo=1/0/N:12,11,10,8,9,5,6,4,2,7,3,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3/rA:26OCC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s3;s4;s5;s6;s8s9;s7;s7;s2;s2;s4;s4;s5;s6;s8;s9;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.462674 0.000000 2.435963 1.519237 0.000000 1.473830 2.434198 3.766713 0.000000 3.747788 2.537750 1.417856 4.954906 0.000000 2.769820 2.557764 1.415449 4.229532 2.444285 0.000000 2.430006 3.749494 4.862162 1.516248 6.160542 4.972883 0.000000 4.882492 3.841778 2.457691 6.204508 1.412270 2.827150 7.295826 0.000000 4.177705 3.853580 2.452851 5.641672 2.819317 1.414075 6.324462 2.443912 0.000000 5.058802 4.360492 2.841642 6.496212 2.449127 2.454004 7.370029 1.414867 1.413696 0.000000 2.925481 4.258509 5.110416 2.568368 6.373533 5.058969 1.514844 7.384122 6.282878 7.349110 0.000000 3.537813 4.806534 5.934822 2.499184 7.255908 5.965617 1.358558 8.382947 7.295004 8.404087 2.531884 0.000000 2.121610 1.114067 2.173125 2.711735 2.747780 3.371919 4.050505 4.119589 4.557804 4.862221 4.410295 5.200407 0.000000 2.116584 1.115479 2.170525 2.660301 2.941262 3.187876 4.090604 4.238214 4.412864 4.840306 4.918167 4.913793 1.795224 0.000000 2.129313 2.740279 4.103607 1.111291 5.226140 4.623235 2.177920 6.493823 6.019723 6.833911 3.519054 2.614449 3.155911 2.490670 0.000000 2.116150 2.630231 4.060073 1.116197 5.044365 4.775991 2.167764 6.372056 6.160961 6.850898 2.883851 3.183026 2.423650 2.923542 1.804553 0.000000 4.130167 2.737992 2.183067 5.106181 1.097976 3.440635 6.443272 2.175277 3.917262 3.441272 6.738304 7.537357 2.592403 2.964082 5.311494 4.991893 0.000000 2.371042 2.750405 2.165072 3.752412 3.429196 1.093584 4.227243 3.920618 2.189020 3.450518 4.308722 5.131914 3.656298 3.368524 4.182980 4.478136 4.335829 0.000000 5.863064 4.713199 3.448207 7.123195 2.176411 3.923103 8.278405 1.095969 3.439019 2.181155 8.366192 9.379551 4.837184 5.025699 7.381739 7.193230 2.500199 5.016535 0.000000 4.799420 4.731710 3.443081 6.237253 3.915447 2.176009 6.710136 3.438357 1.096142 2.178632 6.576523 7.593795 5.493494 5.287459 6.630167 6.860225 5.013387 2.520916 4.346818 0.000000 6.122495 5.456349 3.937532 7.570762 3.442868 3.447458 8.393888 2.182108 2.182209 1.095890 8.311034 9.412361 5.937399 5.913049 7.907799 7.936698 4.346288 4.359056 2.515047 2.513262 0.000000 3.273075 4.371275 5.292676 2.839558 6.410817 5.457400 2.172982 7.474823 6.673025 7.593027 1.108167 3.257488 4.238197 5.101046 3.871919 2.710035 6.639696 4.880650 8.380100 7.076733 8.566942 0.000000 2.594281 3.903995 4.457098 2.831155 5.731335 4.207194 2.158852 6.605470 5.334646 6.440652 1.104866 3.255109 4.175575 4.703601 3.816109 3.272283 6.235569 3.444646 7.612383 5.566175 7.356980 1.773614 0.000000 3.942318 5.323508 6.118007 3.519144 7.408844 5.921276 2.178638 8.360492 7.074290 8.217823 1.103084 2.673950 5.512576 5.944607 4.345761 3.872021 7.817843 5.074471 9.362375 7.236977 9.134905 1.794243 1.798241 0.000000 3.853080 4.931284 6.123455 2.735637 7.395388 6.247115 2.149029 8.556776 7.587248 8.644709 3.536059 1.096686 5.386453 4.786886 2.378264 3.445092 7.614117 5.474167 9.525314 7.932117 9.664454 4.192287 4.176880 3.768508 0.000000 4.444427 5.789676 6.835591 3.510272 8.186757 6.731308 2.145099 9.259248 8.001409 9.181700 2.785774 1.095932 6.169091 5.969294 3.709798 4.119272 8.519391 5.817063 10.279063 8.189811 10.153958 3.548733 3.567465 2.467336 1.866844 0.000000 C11H14O 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 0 148.1171 AuxInfo=1/0/N:12,11,10,8,9,5,6,4,2,7,3,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3/rA:26OCC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s3;s4;s5;s6;s8s9;s7;s7;s2;s2;s4;s4;s5;s6;s8;s9;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5498660 0.3673708 0.3429974 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= 5050 NPrTT= 25494 LenC2= 4648 LenP2D= 15814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.09D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -501.863581150017 -501.937684289911 -0.074103139895 -502.063128362428 -0.125444072517 -502.066501407110 -0.003373044682 -502.072550782859 -0.006049375750 -502.072682496044 -0.000131713185 -502.072698715652 -0.000016219608 -502.072700469665 -0.000001754014 -502.072719405853 -0.000018936188 -502.072719448546 -0.000000042692 -502.072719519117 -0.000000070571 -502.072719578651 -0.000000059534 -502.072719582676 -0.000000004025 -502.072719582748 -0.000000000072 -502.072719582760 -0.000000000013 -502.072719582768 -0.000000000007 -502.072719583 16 4.994047168466e+02 -2.439031801745e+03 8.018906912216e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 402653184 MDV= 341774996 LenX= 341774996 LenY= 341752651 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= 11026 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= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453433. 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= 11026 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= 5.65D-15 1.23D-09 XBig12= 2.39D+02 7.25D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.65D-15 1.23D-09 XBig12= 5.72D+01 1.40D+00. 78 vectors produced by pass 2 Test12= 5.65D-15 1.23D-09 XBig12= 3.29D-01 7.45D-02. 78 vectors produced by pass 3 Test12= 5.65D-15 1.23D-09 XBig12= 4.12D-05 7.44D-04. 40 vectors produced by pass 4 Test12= 5.65D-15 1.23D-09 XBig12= 6.45D-09 6.86D-06. 3 vectors produced by pass 5 Test12= 5.65D-15 1.23D-09 XBig12= 3.04D-13 4.50D-08. 1 vectors produced by pass 6 Test12= 5.65D-15 1.23D-09 XBig12= 1.75D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 356 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.603 -0.051 113.219 -16.010 -6.103 80.469 260.480 0.607 215.514 -39.431 -22.481 134.623 (Enter /mnt/data/applications/G09/g09/l716.exe) PT836.200S 2018-02-10T12:33:06.000+01:00 -18.76440 -9.94911 -9.94725 -9.91541 -9.91232 -9.90289 -9.90243 -9.90069 -9.90035 -9.89531 -9.88914 -9.88437 -0.93517 -0.77247 -0.73245 -0.69172 -0.66833 -0.62859 -0.61680 -0.58645 -0.54006 -0.51954 -0.47767 -0.45525 -0.43895 -0.42801 -0.41368 -0.39980 -0.39396 -0.37917 -0.36964 -0.36628 -0.35381 -0.34174 -0.32164 -0.31322 -0.31044 -0.29673 -0.29358 -0.26948 -0.22279 -0.22020 -0.21697 -0.20405 -0.03407 -0.03060 -0.02566 0.06248 0.09164 0.09435 0.09753 0.10769 0.11599 0.13193 0.13659 0.14173 0.14731 0.15034 0.15518 0.16621 0.17373 0.17854 0.18497 0.19320 0.19620 0.21555 0.21726 0.22982 0.23590 0.25387 0.25682 0.26121 0.27422 0.28065 0.29210 0.30289 0.31749 0.32933 0.33310 0.34147 0.34917 0.36057 0.36422 0.37012 0.37266 0.38827 0.39524 0.40421 0.41003 0.41391 0.42254 0.42886 0.44472 0.44759 0.47231 0.48484 0.49894 0.51033 0.53499 0.57985 0.59462 0.61602 0.62502 0.63730 0.65050 0.66509 0.72184 0.74467 0.80682 0.84751 0.87482 0.88518 0.90819 0.91286 0.93557 0.94828 0.95975 0.97582 1.01366 1.02823 1.05468 1.06316 1.09800 1.11111 1.12358 1.13792 1.18165 1.18510 1.20031 1.21882 1.24502 1.28128 1.33695 1.37134 1.49086 1.77160 22.31726 22.40474 22.52867 22.55771 22.56618 22.60536 22.64206 22.66089 22.68490 22.69897 22.78092 41.53779 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 O C C C C C C C C C C C H H H H H H H H H H H H H H -0.297495 -0.340474 0.389450 -0.382465 -0.390503 -0.404106 0.520382 -0.226257 -0.217282 -0.242105 -0.794560 -0.728039 0.203059 0.202154 0.210961 0.185374 0.225262 0.273697 0.224039 0.224229 0.226320 0.214188 0.256496 0.221305 0.222442 0.223929 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.297495 0.064739 0.389450 0.013869 -0.165241 -0.130409 0.520382 -0.002218 0.006947 -0.015784 -0.102571 -0.281668 0.00000 1.53219548e-01 -5.91095414e-01 1.13978947e-01 1.62603139e+02 -5.09286564e-02 1.13218515e+02 -1.60097960e+01 -6.10308344e+00 8.04694069e+01 -8.2507 -3.1303 -0.0005 -0.0003 0.0007 12.6171 20.0869 35.6928 67.9541 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 19.1415 35.6452 67.9174 76.0748 106.4023 165.2155 190.2899 220.4438 262.6824 355.7523 402.2953 407.7223 423.8596 463.3712 541.1762 591.0766 616.3530 700.3327 702.8050 739.1976 798.1493 843.9973 856.8283 909.7763 928.7637 950.9555 964.7444 978.4140 979.3889 989.3542 995.1982 1014.5762 1025.5584 1036.7883 1043.4402 1065.2870 1085.2014 1170.7840 1182.9419 1192.1300 1202.9763 1216.4991 1300.5738 1303.3619 1331.9026 1376.9154 1389.5336 1396.5558 1432.5398 1439.9854 1451.5095 1462.0703 1476.2276 1478.5373 1485.2473 1595.0248 1618.2859 1677.0445 2893.1905 2901.4872 2938.5616 2971.4405 2972.8862 3055.5152 3090.1614 3094.7533 3109.7173 3124.9888 3139.2147 3157.4884 3173.9456 3193.9685 3.1130 3.4429 3.7269 3.1317 2.7647 1.1168 3.2962 3.3065 4.8283 2.9842 2.8262 2.5921 2.3236 2.8007 3.2811 4.3676 6.4127 1.2779 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