Gaussian 09 GINC-KIMIK2107 CBGUSER 000118392 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.12779999999998 0 1 AuxInfo=1/0/N:13,10,8,9,7,3,11,5,6,2,12,4,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,13.1/rA:27O1CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;s3;s5;s6;s8s9;s7;s1s11;s12;s2;s2;s3;s3;s7;s5;s6;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23643.inp" -scrdir="/scratch/" chk=000118392.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000118392 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 16 12 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 13 12 3 4 14 15 7 16 17 5 6 8 19 9 20 11 18 10 21 10 22 23 12 24 13 25 26 27 1.2288 1.5331 1.5093 1.0986 1.0985 1.5038 1.0974 1.0976 1.3861 1.3863 1.3949 1.0862 1.3948 1.0863 1.3396 1.087 1.3947 1.086 1.395 1.0862 1.0861 1.4884 1.0843 1.506 1.0934 1.0929 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 14 2 2 2 7 7 16 2 2 5 4 4 8 4 4 9 3 3 11 5 5 10 6 6 10 8 8 9 7 7 12 1 1 11 12 12 12 25 25 26 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 4 14 15 14 15 15 7 16 17 16 17 17 5 6 6 8 19 19 9 20 20 11 18 18 10 21 21 10 22 22 9 23 23 12 24 24 11 13 13 25 26 27 26 27 27 113.2848 109.8015 109.9289 109.1724 109.1335 105.2004 112.6279 109.6021 109.5615 108.0779 110.5714 106.1825 119.3624 119.3678 121.2698 119.3656 121.17 119.4643 119.3555 121.1693 119.4751 123.2302 116.2119 120.5566 120.0012 120.0017 119.997 120.0052 120.0056 119.9892 120.0026 120.0033 119.994 120.6719 121.3873 117.9378 122.2042 121.1442 116.6366 111.2705 109.3146 109.1439 109.3659 107.7983 109.9282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 4 4 4 14 14 14 15 15 15 3 3 14 14 15 15 2 2 16 16 17 17 2 2 6 6 2 2 5 5 4 4 19 19 4 4 20 20 3 3 18 18 5 5 21 21 6 6 22 22 7 7 24 24 1 1 1 11 11 11 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 7 16 17 7 16 17 7 16 17 5 6 5 6 5 6 11 18 11 18 11 18 8 19 8 19 9 20 9 20 10 21 10 21 10 22 10 22 12 24 12 24 9 23 9 23 8 23 8 23 1 13 1 13 25 26 27 25 26 27 179.3224 58.9702 -57.1659 -58.337 -178.6893 65.1746 56.9382 -63.414 -179.5502 -89.9665 89.994 147.3437 -32.6958 32.8589 -147.1806 120.1574 -60.2649 -118.6175 60.9601 -2.7911 176.7865 179.9901 0.1004 0.0303 -179.8593 -179.9814 -0.1104 -0.0217 179.8493 -0.021 -179.9711 179.8706 -0.0796 0.0036 179.9682 -179.8696 0.095 -179.6355 -0.2708 0.8045 -179.8308 0.0034 -179.9754 179.9536 -0.0253 0.0053 179.9842 -179.9593 0.0196 0.8593 179.4673 -178.5268 0.0812 -160.6009 78.5017 -41.7618 20.7752 -100.1221 139.6143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5033 LenP2D= 16945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.03D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00316 0.00644 0.00705 0.00912 0.01585 0.01608 0.01939 0.02152 0.02157 0.02158 0.02159 0.02180 0.02198 0.02220 0.02229 0.02775 0.03366 0.04125 0.04184 0.05459 0.05509 0.06099 0.06813 0.07783 0.09200 0.12725 0.12793 0.15079 0.15510 0.15866 0.15999 0.16000 0.16000 0.16003 0.16007 0.16037 0.16337 0.20997 0.21146 0.21965 0.22000 0.22020 0.22202 0.23062 0.23958 0.24998 0.25053 0.26642 0.31689 0.31772 0.32110 0.33162 0.33844 0.33884 0.33961 0.34069 0.34377 0.34610 0.34802 0.35177 0.35244 0.35250 0.35266 0.35278 0.35461 0.37083 0.42340 0.42862 0.46393 0.46506 0.47784 0.52803 0.59839 0.83147 RFO step: Lambda=-2.94382904D-08. 1 2 0.00050528 0.00000027 0.00000159 0.00000157 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.39541 2.95897 2.87498 2.08991 2.09232 2.84492 2.09730 2.08976 2.68194 2.68125 2.67015 2.07427 2.67098 2.07393 2.57824 2.08293 2.67298 2.07116 2.67239 2.07121 2.07069 2.82476 2.07676 2.88199 2.09206 2.09187 2.07975 1.95117 1.89315 1.89425 1.92917 1.92599 1.86768 1.95710 1.87839 1.91174 1.90945 1.93717 1.86685 2.10720 2.10853 2.06691 2.11015 2.08407 2.08894 2.11017 2.08340 2.08958 2.19531 2.04920 2.03861 2.09654 2.09269 2.09394 2.09644 2.09246 2.09427 2.08615 2.09847 2.09855 2.12792 2.10563 2.04964 2.13355 2.12013 2.02951 1.92644 1.92790 1.92329 1.86629 1.90926 1.90973 3.09630 0.99552 -1.02812 -1.05534 3.12706 1.10342 0.96801 -1.13277 3.12677 -1.51546 1.59006 2.65697 -0.52069 0.59449 -2.58318 2.11152 -1.01777 -2.08901 1.06488 -0.03293 3.12096 3.10441 -0.04592 -0.00196 3.13090 -3.10431 0.04498 0.00203 -3.13187 -0.00039 3.13589 -3.13322 0.00306 0.00025 -3.13606 3.13412 -0.00219 -3.13530 0.00893 -0.00594 3.13829 0.00269 3.13862 -3.13358 0.00235 -0.00262 -3.13855 3.13368 -0.00226 0.00353 -3.13721 -3.14062 0.00182 -2.10639 2.11653 0.00430 1.03437 -1.02590 -3.13813 -0.00005 -0.00006 0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00003 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 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 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 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 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -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 0.00000 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 0.00001 -0.00001 0.00000 0.00001 -0.00007 -0.00019 0.00004 0.00000 0.00000 0.00007 -0.00001 0.00000 -0.00004 -0.00004 -0.00001 -0.00002 -0.00001 -0.00002 -0.00005 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00007 0.00006 0.00007 -0.00005 -0.00008 -0.00007 0.00004 0.00009 0.00004 -0.00010 -0.00002 -0.00006 -0.00003 0.00000 0.00004 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00004 -0.00004 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00005 0.00005 0.00000 0.00004 0.00001 -0.00004 0.00017 -0.00025 -0.00003 0.00006 0.00013 -0.00004 -0.00025 -0.00021 -0.00022 -0.00024 -0.00019 -0.00020 -0.00024 -0.00020 -0.00021 -0.00004 -0.00001 -0.00013 -0.00010 0.00004 0.00007 0.00006 -0.00015 0.00013 -0.00008 -0.00002 -0.00023 0.00005 0.00009 0.00002 0.00006 -0.00005 -0.00009 -0.00002 -0.00006 -0.00001 0.00001 -0.00005 -0.00004 0.00001 -0.00001 0.00005 0.00003 -0.00022 -0.00015 -0.00001 0.00006 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00009 -0.00007 0.00002 -0.00010 -0.00012 0.00014 -0.00018 -0.00021 0.00005 -0.00002 -0.00019 0.00006 0.00002 0.00002 0.00006 0.00003 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00010 0.00000 0.00009 -0.00011 0.00010 -0.00001 0.00011 0.00005 0.00007 -0.00008 -0.00007 -0.00008 0.00007 0.00009 0.00010 -0.00010 -0.00010 -0.00006 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00005 -0.00006 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00007 -0.00002 -0.00005 0.00000 0.00010 -0.00010 0.00003 -0.00006 0.00001 -0.00010 0.00012 0.00000 0.00002 0.00005 0.00001 0.00002 0.00005 0.00001 -0.00001 0.00002 -0.00002 -0.00005 0.00005 -0.00013 -0.00003 0.00007 0.00016 0.00033 0.00050 0.00042 0.00060 0.00023 0.00040 0.00011 0.00008 0.00001 -0.00001 -0.00010 -0.00008 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00018 0.00006 0.00001 -0.00011 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00005 -0.00025 0.00007 -0.00013 -0.00152 -0.00137 -0.00134 -0.00132 -0.00117 -0.00114 -0.00009 -0.00038 0.00010 0.00002 0.00002 0.00013 0.00002 0.00001 -0.00003 -0.00004 0.00001 -0.00001 0.00001 -0.00001 -0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00008 -0.00002 0.00009 -0.00012 0.00009 -0.00003 0.00017 0.00011 0.00014 -0.00013 -0.00015 -0.00015 0.00011 0.00018 0.00014 -0.00020 -0.00012 -0.00011 -0.00005 0.00001 0.00004 -0.00002 0.00002 -0.00001 -0.00003 0.00004 -0.00001 0.00001 -0.00011 0.00010 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00005 0.00004 0.00011 -0.00014 0.00020 -0.00032 -0.00002 -0.00005 0.00024 -0.00005 -0.00023 -0.00016 -0.00020 -0.00021 -0.00014 -0.00018 -0.00025 -0.00018 -0.00022 -0.00009 0.00003 -0.00026 -0.00013 0.00011 0.00023 0.00039 0.00035 0.00055 0.00051 0.00021 0.00018 0.00015 0.00017 0.00003 0.00005 -0.00015 -0.00016 -0.00003 -0.00004 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00004 -0.00009 -0.00001 -0.00005 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 -0.00004 -0.00016 0.00000 -0.00012 -0.00162 -0.00149 -0.00120 -0.00151 -0.00138 -0.00109 2.39533 2.95859 2.87508 2.08993 2.09234 2.84505 2.09732 2.08977 2.68191 2.68121 2.67016 2.07426 2.67099 2.07392 2.57820 2.08291 2.67297 2.07116 2.67238 2.07121 2.07069 2.82484 2.07674 2.88208 2.09194 2.09196 2.07972 1.95135 1.89326 1.89439 1.92904 1.92584 1.86753 1.95721 1.87857 1.91188 1.90925 1.93705 1.86674 2.10715 2.10854 2.06695 2.11013 2.08409 2.08893 2.11014 2.08344 2.08958 2.19532 2.04909 2.03871 2.09653 2.09270 2.09395 2.09644 2.09246 2.09427 2.08616 2.09847 2.09854 2.12794 2.10566 2.04959 2.13359 2.12024 2.02936 1.92664 1.92758 1.92327 1.86625 1.90950 1.90968 3.09607 0.99536 -1.02833 -1.05555 3.12692 1.10324 0.96776 -1.13296 3.12654 -1.51555 1.59009 2.65672 -0.52082 0.59460 -2.58295 2.11191 -1.01742 -2.08846 1.06540 -0.03272 3.12113 3.10456 -0.04575 -0.00192 3.13095 -3.10446 0.04482 0.00199 -3.13191 -0.00040 3.13588 -3.13324 0.00303 0.00025 -3.13605 3.13413 -0.00217 -3.13535 0.00885 -0.00595 3.13824 0.00267 3.13861 -3.13361 0.00233 -0.00259 -3.13853 3.13370 -0.00224 0.00349 -3.13737 -3.14062 0.00170 -2.10801 2.11504 0.00310 1.03286 -1.02727 -3.13922 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000010 0.002345 0.000505 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.004752e-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 R27 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 13 12 3 4 14 15 7 16 17 5 6 8 19 9 20 11 18 10 21 10 22 23 12 24 13 25 26 27 1.2676 1.5658 1.5214 1.1059 1.1072 1.5055 1.1098 1.1059 1.4192 1.4189 1.413 1.0977 1.4134 1.0975 1.3643 1.1022 1.4145 1.096 1.4142 1.096 1.0958 1.4948 1.099 1.5251 1.1071 1.107 1.1006 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 14 2 2 2 7 7 16 2 2 5 4 4 8 4 4 9 3 3 11 5 5 10 6 6 10 8 8 9 7 7 12 1 1 11 12 12 12 25 25 26 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 4 14 15 14 15 15 7 16 17 16 17 17 5 6 6 8 19 19 9 20 20 11 18 18 10 21 21 10 22 22 9 23 23 12 24 24 11 13 13 25 26 27 26 27 27 111.794 108.4695 108.5323 110.5334 110.3511 107.0102 112.1337 107.6239 109.5347 109.4033 110.9918 106.9628 120.7336 120.8098 118.4253 120.9024 119.4084 119.6873 120.904 119.3702 119.7243 125.782 117.4106 116.804 120.123 119.9022 119.9741 120.1171 119.8892 119.993 119.5278 120.2332 120.2382 121.9209 120.6434 117.4355 122.2433 121.4745 116.2822 110.377 110.4606 110.1964 106.9307 109.3923 109.4196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 4 4 4 14 14 14 15 15 15 3 3 14 14 15 15 2 2 16 16 17 17 2 2 6 6 2 2 5 5 4 4 19 19 4 4 20 20 3 3 18 18 5 5 21 21 6 6 22 22 7 7 24 24 1 1 1 11 11 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 7 16 17 7 16 17 7 16 17 5 6 5 6 5 6 11 18 11 18 11 18 8 19 8 19 9 20 9 20 10 21 10 21 10 22 10 22 12 24 12 24 9 23 9 23 8 23 8 23 1 13 1 13 25 26 27 25 26 177.4051 57.0391 -58.9071 -60.4665 179.1675 63.2213 55.4628 -64.9032 179.1506 -86.8295 91.1037 152.2334 -29.8334 34.0617 -148.0051 120.9811 -58.3141 -119.6914 61.0134 -1.887 178.8177 177.8695 -2.631 -0.112 179.3875 -177.8638 2.5772 0.1161 -179.4429 -0.0223 179.6731 -179.5204 0.1751 0.0141 -179.6828 179.5716 -0.1253 -179.6396 0.5118 -0.3406 179.8109 0.1541 179.8299 -179.5411 0.1347 -0.1501 -179.8258 179.5465 -0.1292 0.2025 -179.7491 -179.9444 0.104 -120.687 121.2685 0.2464 59.265 -58.7795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:13,10,8,9,7,3,11,5,6,2,12,4,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,13.1/rA:27O1CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;s3;s5;s6;s8s9;s7;s1s11;s12;s2;s2;s3;s3;s7;s5;s6;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.112613 0.000000 4.332615 1.533140 0.000000 6.581877 1.509261 2.541214 0.000000 7.341533 2.500143 3.354465 1.386109 0.000000 7.356223 2.500343 3.354892 1.386263 2.416157 0.000000 2.828928 2.527020 1.503756 3.877066 4.672310 4.681155 0.000000 8.702010 3.781958 4.582039 2.400684 1.394890 2.789871 5.980615 0.000000 8.714274 3.781960 4.582177 2.400621 2.789692 1.394805 5.987372 2.415936 0.000000 9.313649 4.281240 5.085904 2.771979 2.415858 2.416071 6.540338 1.394686 1.394960 0.000000 2.382144 3.584380 2.502768 4.874484 5.822987 5.416219 1.339647 7.066795 6.735434 7.461125 0.000000 1.228777 4.817572 3.871086 6.213399 7.113644 6.809532 2.458509 8.413146 8.157500 8.874154 1.488397 0.000000 2.385785 6.035515 5.049451 7.355383 8.358949 7.755129 3.787724 9.599655 9.078629 9.921062 2.548158 1.505969 0.000000 5.034358 1.098590 2.167619 2.138649 3.338839 2.632162 2.767368 4.495246 3.998401 4.756756 3.537251 4.675371 5.767130 0.000000 5.020431 1.098496 2.169172 2.138082 2.631993 3.337984 2.758606 3.998056 4.494216 4.755948 3.978718 4.993556 6.349092 1.745402 0.000000 4.792611 2.164171 1.097383 2.784354 3.152567 3.771306 2.118886 4.326821 4.796176 5.025217 3.179944 4.449124 5.669394 3.072827 2.521613 0.000000 4.832111 2.163850 1.097648 2.770037 3.750196 3.141301 2.150829 4.772287 4.310123 5.003095 2.625739 4.110970 5.027991 2.531034 3.073833 1.755132 0.000000 2.538129 2.865092 2.210604 4.273063 4.860792 5.276108 1.086987 6.233997 6.562820 6.970172 2.111114 2.673805 4.160615 3.177040 2.657438 2.540565 3.102113 0.000000 7.046855 2.715926 3.424052 2.158656 1.086240 3.404105 4.545804 2.148538 3.875896 3.396566 5.810179 6.981083 8.327439 3.679951 2.453786 3.016630 4.070904 4.511139 0.000000 7.074004 2.716184 3.424662 2.158798 3.404088 1.086252 4.561872 3.876087 2.148587 3.396875 5.060236 6.417548 7.210904 2.453351 3.679006 4.091070 3.014964 5.277797 4.307643 0.000000 9.399234 4.652619 5.384607 3.386440 2.154066 3.875859 6.735622 1.085988 3.400060 2.153833 7.884608 9.191884 10.431711 5.439350 4.698918 4.967830 5.657346 6.882087 2.472219 4.962072 0.000000 9.419741 4.652908 5.385122 3.386611 3.875846 2.154169 6.746607 3.400119 1.086154 2.154133 7.351025 8.772804 9.566511 4.699330 5.438443 5.683154 4.954097 7.406187 4.962047 2.472464 4.296911 0.000000 10.389739 5.367303 6.136788 3.858042 3.400095 3.400201 7.604981 2.153962 2.154109 1.086063 8.506400 9.933186 10.953666 5.821513 5.820709 6.024846 6.001730 8.040784 4.292037 4.292237 2.480717 2.480793 0.000000 3.319490 3.869424 2.748580 4.952504 6.010897 5.236504 2.117379 7.134995 6.495904 7.344435 1.084263 2.214303 2.699622 3.743583 4.508164 3.474662 2.411700 3.082588 6.170934 4.748729 8.016048 6.983398 8.345866 0.000000 3.256957 6.088890 4.985648 7.271246 8.311465 7.535225 3.952174 9.467106 8.793376 9.682310 2.622553 2.158272 1.093391 5.851393 6.568848 5.587576 4.737578 4.557947 8.379905 6.949113 10.325562 9.205554 10.674757 2.343423 0.000000 2.828824 6.312881 5.541855 7.649522 8.741458 7.957364 4.309686 9.980404 9.301273 10.230266 3.121078 2.133353 1.092920 5.861973 6.621194 6.298233 5.513365 4.654867 8.766806 7.315154 10.860103 9.729249 11.266141 3.224771 1.783954 0.000000 2.608283 6.895985 5.837025 8.236973 9.156045 8.719588 4.507437 10.417997 10.036450 10.815837 3.367787 2.131713 1.093634 6.712305 7.121634 6.326217 5.881596 4.723297 9.034574 8.228703 11.197893 10.560268 11.849962 3.616413 1.767074 1.790334 0.000000 2.9237293 0.2424608 0.2302823 -9.90362 -9.90312 -9.90298 -9.90146 -9.90143 -9.90056 -9.90039 -9.88948 -0.96072 -0.79221 -0.74973 -0.71214 -0.68214 -0.68165 -0.65292 -0.59114 -0.55274 -0.53316 -0.52278 -0.47891 -0.46516 -0.42754 -0.42482 -0.41132 -0.40290 -0.39986 -0.38506 -0.37768 -0.36906 -0.36542 -0.34393 -0.33990 -0.32524 -0.32018 -0.31802 -0.31145 -0.29683 -0.29097 -0.24139 -0.23044 -0.22191 -0.19531 -0.08746 -0.03691 -0.03196 0.02665 0.08249 0.09431 0.09673 0.10006 0.11349 0.12097 0.13121 0.13596 0.13983 0.14361 0.15448 0.16023 0.16416 0.16702 0.18017 0.18683 0.19113 0.19679 0.20986 0.22381 0.23856 0.24514 0.25580 0.25754 0.26582 0.26625 0.28269 0.28437 0.29721 0.30681 0.31063 0.31585 0.32674 0.34121 0.34704 0.35725 0.37159 0.37402 0.38372 0.38991 0.39581 0.40179 0.40897 0.42527 0.43322 0.43628 0.44399 0.45396 0.45563 0.47824 0.49420 0.50249 0.52297 0.53212 0.55761 0.58345 0.58930 0.61351 0.62123 0.64515 0.65787 0.66707 0.67545 0.74566 0.75102 0.76717 0.76900 0.81759 0.84270 0.86988 0.90594 0.90775 0.91954 0.92150 0.94010 0.97845 1.00158 1.03950 1.06238 1.08164 1.08684 1.09534 1.11461 1.16392 1.17070 1.22789 1.23544 1.26820 1.30388 1.32327 1.36892 1.42157 1.50298 1.64302 22.30198 22.39171 22.50274 22.53599 22.56036 22.60611 22.63347 22.66597 22.68715 22.68780 22.73770 22.80481 41.54185 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.74333 -9.97995 -9.91941 -9.90952 -9.90620 -9.90362 -9.90312 -9.90298 -9.90146 -9.90143 -9.90056 -9.90039 -9.88948 -0.96072 -0.79221 -0.74973 -0.71214 -0.68214 -0.68165 -0.65292 -0.59114 -0.55274 -0.53316 -0.52278 -0.47891 -0.46516 -0.42754 -0.42482 -0.41132 -0.40290 -0.39986 -0.38506 -0.37768 -0.36906 -0.36542 -0.34393 -0.33990 -0.32524 -0.32018 -0.31802 -0.31145 -0.29683 -0.29097 -0.24139 -0.23044 -0.22191 -0.19531 -0.08746 -0.03691 -0.03196 0.02665 0.08249 0.09431 0.09673 0.10006 0.11349 0.12097 0.13121 0.13596 0.13983 0.14361 0.15448 0.16023 0.16416 0.16702 0.18017 0.18683 0.19113 0.19679 0.20986 0.22381 0.23856 0.24514 0.25580 0.25754 0.26582 0.26625 0.28269 0.28437 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0.22415 -0.08548 -0.44882 0.38077 -0.00938 0.64768 -0.17097 0.08516 0.08323 -0.08374 0.02297 0.09283 -0.04487 -0.03943 -0.01633 0.01587 0.00004 -0.06951 -0.11607 0.02426 0.00246 0.00242 0.01854 -0.00466 0.00174 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 27 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S 1.13247 0.85923 0.97429 0.84478 1.31930 1.09265 0.98360 0.43207 0.24179 0.32501 1.17423 0.81414 0.72402 0.68248 0.86934 0.93936 0.88442 0.07267 0.25747 0.14561 1.17424 0.81415 0.72855 0.64179 0.86754 0.93629 0.88722 0.07699 0.22213 0.13809 1.17436 0.81392 0.75945 0.35144 0.90417 0.92771 0.77747 -0.15008 -0.23780 0.15852 1.17434 0.81401 0.75221 0.53051 0.92028 0.93674 0.78510 0.08141 0.19887 0.23183 1.17434 0.81402 0.75250 0.52621 0.92375 0.93105 0.78702 0.12513 0.14595 0.24574 1.17450 0.81396 0.76743 0.48572 0.91683 0.93168 0.72013 -0.00108 0.10009 0.16716 1.17438 0.81411 0.75665 0.50405 0.92232 0.93214 0.76961 0.05538 0.07074 0.23381 1.17438 0.81411 0.75650 0.50490 0.91724 0.93850 0.76807 0.01168 0.12963 0.21858 1.17438 0.81415 0.75514 0.51520 0.93392 0.91526 0.77823 0.15145 -0.01937 0.22818 1.17440 0.81400 0.75824 0.50541 0.90537 0.91993 0.80402 0.06939 0.14985 0.25787 1.17460 0.81393 0.79666 0.30397 0.92867 0.85227 0.69991 0.07913 0.02956 0.13727 1.17416 0.81427 0.73051 0.69280 0.91933 0.91047 0.92892 0.19393 0.18788 0.22229 0.51659 0.25756 0.51707 0.26624 0.51328 0.25659 0.51740 0.25588 0.51569 0.20755 0.52082 0.23579 0.52092 0.23539 0.52101 0.24842 0.52099 0.24868 0.52044 0.24611 0.52035 0.23740 0.51425 0.26237 0.50735 0.24280 0.50821 0.24003 1.9260 2.1254 -1.0927 3.0693 -83.5872 -72.6132 -80.6527 -11.9030 2.8092 2.0613 -4.6361 6.3378 -1.7017 -11.9030 2.8092 2.0613 87.2377 -4.3034 4.3857 23.3266 59.4944 -35.4620 -6.0928 -1.1165 -0.4662 -1.3475 -5397.0828 -451.1270 -184.7749 -230.7804 40.4086 33.2106 7.4506 -7.0831 0.9658 -983.3731 -991.0406 -110.9223 49.0842 1.8453 1.5801 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:13,10,8,9,7,3,11,5,6,2,12,4,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,13.1/rA:27O1CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;s3;s5;s6;s8s9;s7;s1s11;s12;s2;s2;s3;s3;s7;s5;s6;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.174634 0.000000 4.398497 1.565819 0.000000 6.649664 1.521372 2.556411 0.000000 7.402984 2.556488 3.376890 1.419221 0.000000 7.509354 2.557137 3.416551 1.418855 2.438115 0.000000 2.893755 2.548436 1.505467 3.892892 4.695691 4.757376 0.000000 8.778983 3.858637 4.611643 2.463839 1.412983 2.820515 6.013372 0.000000 8.869457 3.859425 4.641150 2.463918 2.820580 1.413419 6.062127 2.443834 0.000000 9.439541 4.372598 5.136912 2.851738 2.450172 2.450208 6.601510 1.414480 1.414170 0.000000 2.421373 3.654023 2.555346 4.954676 5.901622 5.568910 1.364345 7.158804 6.886799 7.590899 0.000000 1.267598 4.880883 3.925730 6.288422 7.185621 6.965772 2.500507 8.500354 8.315270 9.005699 1.494799 0.000000 2.439551 6.124156 5.118929 7.462396 8.458842 7.948469 3.839090 9.716128 9.274502 10.086123 2.564991 1.525086 0.000000 5.111117 1.105932 2.184506 2.172088 3.426015 2.704902 2.787496 4.608535 4.100040 4.881516 3.596334 4.739085 5.853521 0.000000 5.019769 1.107208 2.186267 2.170739 2.719101 3.412021 2.749866 4.108415 4.597892 4.879803 4.002404 5.003474 6.385814 1.779164 0.000000 4.872620 2.176200 1.109844 2.751907 3.100655 3.781873 2.146704 4.274308 4.792882 4.999703 3.256957 4.527610 5.762910 3.083902 2.521578 0.000000 4.927456 2.198337 1.105851 2.795219 3.775768 3.205428 2.163823 4.801153 4.366075 5.049501 2.700610 4.191032 5.122636 2.535147 3.099816 1.780675 0.000000 2.537785 2.888786 2.238126 4.295342 4.899102 5.356763 1.102241 6.284494 6.648636 7.048098 2.105386 2.667033 4.171661 3.202275 2.642289 2.594715 3.137997 0.000000 7.065142 2.758663 3.437737 2.179200 1.097657 3.434147 4.549992 2.176617 3.918200 3.442316 5.858575 7.016252 8.387976 3.753712 2.521986 2.962413 4.093535 4.528032 0.000000 7.261624 2.759126 3.505910 2.178309 3.433784 1.097478 4.661885 3.917964 2.177261 3.442403 5.245566 6.608761 7.445187 2.492641 3.731549 4.137565 3.107754 5.371746 4.342480 0.000000 9.452212 4.732799 5.410595 3.453442 2.177574 3.916503 6.758905 1.096011 3.438366 2.179694 7.961296 9.259290 10.526170 5.559582 4.812929 4.908723 5.684203 6.923968 2.503005 5.013942 0.000000 9.600900 4.733691 5.455000 3.453386 3.916595 2.177848 6.835607 3.438569 1.096039 2.179641 7.522124 8.955044 9.791689 4.799026 5.544442 5.696954 5.021336 7.504165 5.014204 2.503764 4.346363 0.000000 10.520812 5.468330 6.192794 3.947499 3.444048 3.444196 7.670533 2.182270 2.182044 1.095763 8.641097 10.070244 11.124957 5.957817 5.956007 6.002451 6.052322 8.124386 4.347760 4.348105 2.513799 2.513898 0.000000 3.370592 3.971305 2.818279 5.072781 6.124840 5.428875 2.144208 7.262518 6.684964 7.509750 1.098974 2.226198 2.705011 3.825666 4.568501 3.567316 2.505730 3.096137 6.255280 4.979620 8.128523 7.193148 8.515899 0.000000 3.163573 6.474266 5.272921 7.700197 8.649370 8.140461 4.138121 9.839644 9.394697 10.179905 2.840619 2.174225 1.107069 6.315750 6.831526 5.796563 5.133341 4.608022 8.604085 7.667937 10.628761 9.886481 11.181076 2.714607 0.000000 3.167527 6.121203 5.269583 7.412711 8.539847 7.726049 4.138976 9.755677 9.050504 9.987742 2.838321 2.175211 1.106968 5.672406 6.494560 6.067102 5.136750 4.609767 8.594389 7.090501 10.640780 9.467496 11.014197 2.708331 1.778973 0.000000 2.567334 6.977757 6.034710 8.375445 9.332164 8.927406 4.657160 10.629688 10.275694 11.061117 3.495852 2.167034 1.100555 6.698676 7.117910 6.636749 6.140641 4.783413 9.183242 8.435335 11.409577 10.817058 12.113987 3.780837 1.801643 1.801865 0.000000 2.8453442 0.2350726 0.2239018 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5008 LenP2D= 16823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.14D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 153 153 154 154 154 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -539.863731700036 -539.960512984300 -0.096781284263 -540.050089215846 -0.089576231546 -539.499833279922 0.550255935924 -540.088373140740 -0.588539860818 -540.139597798420 -0.051224657680 -540.141116602483 -0.001518804063 -540.141265385715 -0.000148783232 -540.141269426177 -0.000004040461 -540.141332322981 -0.000062896805 -540.141332173500 0.000000149481 -540.141332446888 -0.000000273388 -540.141332457290 -0.000000010402 -540.141332470298 -0.000000013009 -540.141332471092 -0.000000000793 -540.141332471088 0.000000000003 -540.141332471097 -0.000000000008 -540.141332471 17 5.381180394199e+02 -2.628176322195e+03 8.640237062201e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001109. IVT= 95708 IEndB= 95708 NGot= 2818572288 MDV= 2739580940 LenX= 2739580940 LenY= 2739555535 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.57749347e-01 8.36204785e-01 -4.29900788e-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 27 8 6 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 -0.014511127 -0.049054473 0.021250461 0.002392418 -0.002768996 0.010331413 -0.007028430 0.001171896 -0.003793572 -0.032694808 -0.005903044 0.008143455 0.009672341 -0.011877482 -0.005489043 0.006144745 0.014854108 -0.000154041 0.026161439 -0.003640161 -0.003640869 0.007200703 -0.010333923 -0.004214001 0.004750852 0.012456488 0.000188290 0.013167026 0.002453055 -0.003064247 -0.018543614 0.004737515 0.002407333 0.014710526 0.037549923 -0.016010944 -0.001350225 0.002099915 -0.009787508 -0.004010624 0.004619087 0.001905401 -0.002355711 -0.006393071 0.000685868 0.005070432 -0.005954460 -0.004468188 0.000187307 0.005313809 -0.001923107 -0.005826260 -0.006749536 0.004290049 -0.004275037 -0.005709103 0.000794004 -0.005447884 0.003779094 0.002691241 0.004432184 -0.005086929 -0.001793080 0.002982536 0.006176017 0.000456702 0.006544625 0.001069072 -0.001331467 0.002358086 0.007585271 -0.003425556 0.001675209 0.007007894 -0.002251462 -0.003885256 0.004197301 0.006003060 -0.007521453 -0.001599268 0.002199808 0.049054473 0.010752983 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -540.151842166960 -540.151852236441 -0.000010069482 -540.151852152024 0.000000084417 -540.151852257364 -0.000000105341 -540.151852264104 -0.000000006739 -540.151852265058 -0.000000000955 -540.151852265139 -0.000000000081 -540.151852265135 0.000000000005 -540.151852265 8 5.372775350263e+02 -2.607496800029e+03 8.541868870532e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001109. IVT= 95708 IEndB= 95708 NGot= 2818572288 MDV= 2739580940 LenX= 2739580940 LenY= 2739555535 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.745916 -9.985395 -9.925507 -9.918579 -9.913539 -9.911184 -9.910410 -9.909310 -9.909244 -9.908018 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0.755413 0.764946 0.806970 0.826380 0.868129 0.890508 0.906811 0.914669 0.917300 0.932054 0.970402 0.997450 1.029472 1.046596 1.054861 1.086151 1.093819 1.109559 1.153510 1.162968 1.219479 1.221265 1.263431 1.287654 1.314191 1.354488 1.406219 1.490159 1.640067 22.298352 22.381424 22.497267 22.531697 22.550397 22.602253 22.620011 22.652407 22.666834 22.670746 22.722097 22.773815 41.536995 29.117523 15.957871 15.955710 15.955753 15.956996 15.954572 15.957049 15.956175 15.955777 15.956313 15.955022 15.955162 15.954851 2.624855 1.469422 1.482494 1.564317 1.521110 1.603055 1.535073 1.506405 1.427785 1.509829 1.335633 1.318170 1.017995 1.278355 1.155971 1.386898 1.354533 1.038902 1.210657 1.193157 1.392125 1.146928 1.617078 1.262778 1.354148 1.230694 1.450281 1.196413 1.443523 1.324535 1.405334 1.135152 1.235647 2.320745 1.720901 1.368582 1.435685 1.695332 0.998604 1.487793 1.072850 1.144047 1.115932 1.170608 1.123169 1.170555 1.199221 1.264505 1.103989 1.179060 1.283570 1.320679 1.155739 1.147412 1.225826 1.309337 1.607438 0.947740 1.059253 1.051826 1.316418 1.280449 1.295028 1.366413 1.296099 1.487274 1.495759 1.375279 1.336438 1.442434 1.405438 1.936592 1.557613 1.632824 1.807360 1.936729 1.433479 1.917870 1.615095 1.691363 1.991712 1.961400 1.953299 2.032844 2.068929 1.709217 1.847071 2.457297 1.989449 1.850077 2.192951 2.218264 2.026533 2.558570 2.270282 2.388173 2.091526 3.178120 2.100211 1.749161 2.030706 2.677852 2.526182 2.459903 2.507725 2.623714 2.583865 2.960498 3.033658 2.934082 2.936743 2.955371 2.991921 2.971707 2.997789 3.073297 2.590589 2.887858 2.485317 2.657323 2.729770 2.555461 2.690541 2.736978 2.646345 2.567521 2.746553 2.676623 2.834593 2.741615 2.913678 5.118932 57.409998 57.408964 57.407191 57.408445 57.406395 57.403274 57.389514 57.394076 57.378674 57.394303 57.395500 57.381611 105.845995 5.372775350263D+02 PT1372.100S 2017-08-25T19:01:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O C 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 -0.205194 -0.563739 -0.486987 0.520850 -0.425315 -0.425705 -0.076421 -0.233200 -0.233587 -0.246538 -0.358471 0.184037 -0.774564 0.225850 0.216688 0.230135 0.226716 0.276766 0.243388 0.243695 0.230573 0.230324 0.233456 0.242249 0.223381 0.249856 0.251755 0.00000 -9.91118 -9.91041 -9.90931 -9.90924 -9.90802 -9.90747 -9.90733 -9.89674 -0.93917 -0.78156 -0.74477 -0.70813 -0.67875 -0.67620 -0.64932 -0.59089 -0.54847 -0.53244 -0.52176 -0.47625 -0.46105 -0.42621 -0.42233 -0.41097 -0.40013 -0.39227 -0.38277 -0.37490 -0.36594 -0.36386 -0.34274 -0.34073 -0.32418 -0.31738 -0.31236 -0.31121 -0.29813 -0.29657 -0.23936 -0.22840 -0.22006 -0.19619 -0.09243 -0.04071 -0.03911 0.01424 0.08029 0.08762 0.09242 0.09671 0.10681 0.11784 0.12610 0.13156 0.13311 0.13938 0.14934 0.15492 0.16043 0.16478 0.17255 0.17598 0.18461 0.19329 0.19852 0.22012 0.22853 0.24219 0.24924 0.25773 0.26005 0.26258 0.27640 0.28337 0.29338 0.30111 0.30876 0.31802 0.32274 0.33061 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.74592 -9.98539 -9.92551 -9.91858 -9.91354 -9.91118 -9.91041 -9.90931 -9.90924 -9.90802 -9.90747 -9.90733 -9.89674 -0.93917 -0.78156 -0.74477 -0.70813 -0.67875 -0.67620 -0.64932 -0.59089 -0.54847 -0.53244 -0.52176 -0.47625 -0.46105 -0.42621 -0.42233 -0.41097 -0.40013 -0.39227 -0.38277 -0.37490 -0.36594 -0.36386 -0.34274 -0.34073 -0.32418 -0.31738 -0.31236 -0.31121 -0.29813 -0.29657 -0.23936 -0.22840 -0.22006 -0.19619 -0.09243 -0.04071 -0.03911 0.01424 0.08029 0.08762 0.09242 0.09671 0.10681 0.11784 0.12610 0.13156 0.13311 0.13938 0.14934 0.15492 0.16043 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0.16063 -0.17390 -0.27985 -0.06627 -0.01412 -0.04708 0.01099 -0.25407 -0.02385 0.01999 0.04629 0.01417 0.20137 -0.07735 1.02219 -1.09857 -0.27956 0.11726 -0.29786 -0.17239 -0.03784 0.02246 0.03454 0.02777 -0.00690 0.10299 2.45423 -0.11964 0.06057 0.48951 0.20803 0.15787 0.83271 0.18991 0.06802 0.23199 -0.09876 0.06045 -0.07105 -0.03355 -0.01920 0.03166 0.00049 -0.00102 -0.08089 -0.11701 0.02084 0.00577 -0.00094 -0.03491 -0.00378 -0.01196 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 27 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S 1.13255 0.85916 0.97721 0.86444 1.32218 1.06951 0.97076 0.44574 0.25179 0.34165 1.17428 0.81417 0.72273 0.69761 0.85843 0.93570 0.87435 0.07553 0.26619 0.14463 1.17429 0.81416 0.72662 0.66061 0.86085 0.93218 0.87647 0.07926 0.22079 0.13790 1.17443 0.81398 0.75746 0.39400 0.89080 0.90812 0.77361 -0.13657 -0.22777 0.15104 1.17440 0.81405 0.75163 0.55315 0.90730 0.92218 0.78138 0.07874 0.19004 0.23144 1.17440 0.81406 0.75221 0.54902 0.91052 0.91395 0.78538 0.11450 0.14417 0.25055 1.17453 0.81400 0.76642 0.50175 0.91292 0.92530 0.71145 -0.00830 0.09643 0.17135 1.17442 0.81415 0.75604 0.51986 0.90861 0.92015 0.77328 0.05364 0.07207 0.23404 1.17442 0.81415 0.75599 0.51955 0.90406 0.92646 0.77130 0.02271 0.12419 0.21280 1.17442 0.81418 0.75494 0.53357 0.92351 0.90210 0.77699 0.14908 -0.01128 0.22420 1.17443 0.81405 0.75605 0.52200 0.89851 0.91251 0.79662 0.04327 0.13910 0.26070 1.17468 0.81397 0.79556 0.33236 0.92011 0.84171 0.68378 0.06672 0.02312 0.15280 1.17421 0.81428 0.72758 0.71691 0.91060 0.90466 0.91842 0.20698 0.19491 0.21192 0.51294 0.26294 0.51264 0.27002 0.50763 0.26522 0.51321 0.25911 0.50922 0.22736 0.51605 0.25203 0.51624 0.25163 0.51611 0.25878 0.51614 0.25903 0.51584 0.25548 0.51375 0.25613 0.50396 0.26139 0.50419 0.26190 0.50625 0.23898 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O C 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 -0.234993 -0.563617 -0.483125 0.500912 -0.404311 -0.408752 -0.065845 -0.226256 -0.225633 -0.241720 -0.317231 0.195194 -0.780462 0.224120 0.217335 0.227153 0.227681 0.263420 0.231924 0.232133 0.225107 0.224831 0.228677 0.230125 0.234650 0.233910 0.254773 0.00000 7.93474482e-01 9.43520498e-01 -4.35295995e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0168 2.3982 -1.1064 3.3231 -83.9525 -73.2380 -80.8807 -12.9703 2.4522 2.1723 -4.5955 6.1191 -1.5236 -12.9703 2.4522 2.1723 90.4059 -1.2970 3.1904 24.2566 68.0121 -37.1568 -6.3356 -0.7749 0.1091 2.8749 -5555.3789 -453.8247 -197.4425 -266.0203 -1.3004 16.3762 6.5418 -18.2508 -6.4238 -1019.4671 -1024.8345 -112.8963 39.0036 -2.9824 -0.6191 0 -540.1518523 7.961E-9 2.404E-5 -3.4166082,4.5493921,-1.1327839,-9.643122,1.8231814,1.6150691 C01 [X(C12H14O1)] 0.7934745 0.9435205 -0.435296 @ 0.000013320 0.000044176 -0.000012464 -0.000062678 0.000008410 -0.000080533 0.000072756 -0.000012104 0.000081944 0.000041737 0.000014110 0.000000207 -0.000017196 -0.000002247 0.000010010 -0.000019826 -0.000006708 0.000002147 -0.000039887 0.000006208 -0.000000125 0.000005118 -0.000002192 0.000002379 0.000008218 -0.000002234 -0.000006766 -0.000001895 0.000000246 -0.000000794 0.000030067 0.000001490 -0.000014978 -0.000022868 -0.000058745 0.000044670 -0.000045173 -0.000014904 -0.000069845 0.000005462 0.000003026 0.000010101 0.000006336 0.000003557 0.000017708 -0.000010591 -0.000002172 -0.000010576 -0.000006664 -0.000002460 -0.000010091 0.000009863 0.000003411 0.000006549 0.000001696 0.000002249 0.000004965 0.000003623 0.000002485 -0.000009892 -0.000000271 -0.000001844 0.000005610 0.000000614 0.000000324 -0.000008829 -0.000001145 -0.000001710 -0.000001960 -0.000003868 -0.000006420 -0.000001405 0.000006585 0.000002243 0.000028509 0.000016413 0.000018222 0.000009366 0.000010253 0.000003585 0.000004095 160.12779999999998 AuxInfo=1/0/N:13,10,8,9,7,3,11,5,6,2,12,4,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,13.1/rA:27O1CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;s3;s5;s6;s8s9;s7;s1s11;s12;s2;s2;s3;s3;s7;s5;s6;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000118392 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:13,10,8,9,7,3,11,5,6,2,12,4,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,13.1/rA:27O1CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;s3;s5;s6;s8s9;s7;s1s11;s12;s2;s2;s3;s3;s7;s5;s6;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8684.inp" -scrdir="/scratch/" chk=000118392-Freq.chk nprocshared=8 mem=21GB #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 000118392 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 16 12 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 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 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 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| 0.000075 0.000024 0.033268 0.011357 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.881102e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 675.8805357783 158 368 158 47 47 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:13,10,8,9,7,3,11,5,6,2,12,4,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,13.1/rA:27O1CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;s3;s5;s6;s8s9;s7;s1s11;s12;s2;s2;s3;s3;s7;s5;s6;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.174634 0.000000 4.398497 1.565819 0.000000 6.649664 1.521371 2.556411 0.000000 7.402983 2.556487 3.376890 1.419221 0.000000 7.509353 2.557137 3.416550 1.418855 2.438115 0.000000 2.893755 2.548437 1.505467 3.892891 4.695690 4.757375 0.000000 8.778983 3.858637 4.611643 2.463839 1.412984 2.820514 6.013371 0.000000 8.869456 3.859425 4.641150 2.463919 2.820580 1.413420 6.062127 2.443834 0.000000 9.439541 4.372598 5.136912 2.851739 2.450173 2.450208 6.601510 1.414480 1.414170 0.000000 2.421373 3.654024 2.555347 4.954676 5.901622 5.568909 1.364345 7.158804 6.886799 7.590899 0.000000 1.267598 4.880883 3.925731 6.288421 7.185621 6.965772 2.500508 8.500353 8.315270 9.005699 1.494799 0.000000 2.439550 6.124156 5.118929 7.462395 8.458841 7.948469 3.839090 9.716127 9.274501 10.086123 2.564990 1.525086 0.000000 5.111117 1.105932 2.184507 2.172088 3.426015 2.704902 2.787496 4.608535 4.100040 4.881516 3.596334 4.739085 5.853521 0.000000 5.019769 1.107207 2.186267 2.170738 2.719101 3.412020 2.749866 4.108415 4.597892 4.879803 4.002404 5.003474 6.385814 1.779164 0.000000 4.872620 2.176201 1.109844 2.751907 3.100655 3.781873 2.146703 4.274309 4.792883 4.999703 3.256957 4.527609 5.762910 3.083902 2.521579 0.000000 4.927455 2.198337 1.105850 2.795219 3.775768 3.205428 2.163823 4.801153 4.366075 5.049501 2.700610 4.191031 5.122635 2.535147 3.099816 1.780674 0.000000 2.537785 2.888787 2.238127 4.295342 4.899102 5.356763 1.102241 6.284494 6.648636 7.048098 2.105386 2.667033 4.171660 3.202275 2.642290 2.594715 3.137997 0.000000 7.065142 2.758663 3.437737 2.179200 1.097657 3.434147 4.549992 2.176617 3.918200 3.442316 5.858576 7.016253 8.387976 3.753712 2.521987 2.962413 4.093535 4.528032 0.000000 7.261624 2.759126 3.505909 2.178309 3.433785 1.097478 4.661884 3.917964 2.177261 3.442403 5.245566 6.608761 7.445187 2.492640 3.731548 4.137565 3.107754 5.371746 4.342481 0.000000 9.452211 4.732798 5.410595 3.453442 2.177574 3.916503 6.758905 1.096012 3.438366 2.179695 7.961296 9.259290 10.526170 5.559582 4.812929 4.908723 5.684203 6.923968 2.503004 5.013942 0.000000 9.600899 4.733690 5.454999 3.453386 3.916595 2.177848 6.835607 3.438568 1.096038 2.179641 7.522124 8.955043 9.791689 4.799025 5.544441 5.696953 5.021335 7.504165 5.014204 2.503764 4.346363 0.000000 10.520811 5.468330 6.192793 3.947499 3.444048 3.444196 7.670533 2.182269 2.182044 1.095763 8.641096 10.070244 11.124957 5.957817 5.956006 6.002451 6.052322 8.124386 4.347760 4.348105 2.513799 2.513898 0.000000 3.370592 3.971305 2.818278 5.072781 6.124839 5.428874 2.144208 7.262518 6.684963 7.509750 1.098973 2.226197 2.705012 3.825666 4.568501 3.567316 2.505730 3.096136 6.255280 4.979619 8.128522 7.193147 8.515898 0.000000 3.163573 6.474266 5.272920 7.700197 8.649370 8.140460 4.138121 9.839643 9.394696 10.179904 2.840619 2.174225 1.107069 6.315750 6.831526 5.796563 5.133341 4.608022 8.604085 7.667937 10.628760 9.886481 11.181075 2.714606 0.000000 3.167527 6.121203 5.269583 7.412711 8.539847 7.726048 4.138976 9.755676 9.050504 9.987742 2.838321 2.175211 1.106968 5.672405 6.494560 6.067101 5.136750 4.609766 8.594389 7.090500 10.640780 9.467495 11.014196 2.708331 1.778972 0.000000 2.567334 6.977758 6.034710 8.375445 9.332164 8.927406 4.657160 10.629687 10.275694 11.061117 3.495852 2.167034 1.100555 6.698676 7.117910 6.636748 6.140641 4.783412 9.183241 8.435335 11.409576 10.817058 12.113987 3.780838 1.801643 1.801865 0.000000 C12H14O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:13,10,8,9,7,3,11,5,6,2,12,4,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,13.1/rA:27O1CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;s3;s5;s6;s8s9;s7;s1s11;s12;s2;s2;s3;s3;s7;s5;s6;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.8453442 0.2350726 0.2239018 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= 5671 NPrTT= 28756 LenC2= 5008 LenP2D= 16823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.14D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -539.892359169117 -539.979541748895 -0.087182579778 -540.038274084699 -0.058732335804 -539.612630934478 0.425643150222 -540.116799423600 -0.504168489123 -540.151144990886 -0.034345567286 -540.151674938057 -0.000529947172 -540.151749449105 -0.000074511047 -540.151764604285 -0.000015155180 -540.151861393216 -0.000096788930 -540.151860242335 0.000001150880 -540.151861600031 -0.000001357696 -540.151861592229 0.000000007802 -540.151861621988 -0.000000029758 -540.151861622175 -0.000000000188 -540.151861622194 -0.000000000019 -540.151861622202 -0.000000000008 -540.151861622 17 5.372774854838e+02 -2.607496732145e+03 8.541868492604e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001373. IVT= 95972 IEndB= 95972 NGot= 2818572288 MDV= 2739580676 LenX= 2739580676 LenY= 2739555271 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2818571856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913415. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.21D-15 1.19D-09 XBig12= 3.48D+02 9.60D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.21D-15 1.19D-09 XBig12= 8.72D+01 1.69D+00. 81 vectors produced by pass 2 Test12= 6.21D-15 1.19D-09 XBig12= 2.78D-01 5.12D-02. 81 vectors produced by pass 3 Test12= 6.21D-15 1.19D-09 XBig12= 7.39D-05 7.57D-04. 44 vectors produced by pass 4 Test12= 6.21D-15 1.19D-09 XBig12= 1.05D-08 9.42D-06. 3 vectors produced by pass 5 Test12= 6.21D-15 1.19D-09 XBig12= 4.29D-13 6.35D-08. 2 vectors produced by pass 6 Test12= 6.21D-15 1.19D-09 XBig12= 2.77D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 373 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.238 -3.859 125.749 -13.234 1.099 76.541 313.269 -2.904 261.343 -37.120 1.509 126.334 (Enter /mnt/data/applications/G09/g09/l716.exe) PT729.900S 2017-08-25T19:02:44.000+02:00 -18.74592 -9.98539 -9.92551 -9.91858 -9.91354 -9.91118 -9.91041 -9.90931 -9.90925 -9.90802 -9.90747 -9.90733 -9.89674 -0.93917 -0.78156 -0.74477 -0.70813 -0.67875 -0.67620 -0.64932 -0.59089 -0.54847 -0.53244 -0.52176 -0.47625 -0.46105 -0.42621 -0.42233 -0.41097 -0.40013 -0.39227 -0.38277 -0.37490 -0.36594 -0.36386 -0.34274 -0.34073 -0.32418 -0.31738 -0.31236 -0.31121 -0.29813 -0.29657 -0.23936 -0.22840 -0.22007 -0.19619 -0.09243 -0.04071 -0.03911 0.01425 0.08029 0.08762 0.09241 0.09671 0.10681 0.11784 0.12609 0.13156 0.13311 0.13938 0.14934 0.15492 0.16043 0.16478 0.17255 0.17598 0.18461 0.19328 0.19851 0.22012 0.22853 0.24219 0.24924 0.25773 0.26005 0.26258 0.27640 0.28335 0.29338 0.30111 0.30877 0.31803 0.32275 0.33061 0.34337 0.35362 0.36513 0.36669 0.37484 0.38221 0.38959 0.39546 0.40182 0.40800 0.41560 0.42737 0.43438 0.44490 0.45064 0.45929 0.47763 0.49152 0.51070 0.52436 0.55090 0.55909 0.58219 0.60438 0.60886 0.62629 0.64550 0.65853 0.66816 0.73496 0.73887 0.75541 0.76494 0.80696 0.82638 0.86813 0.89051 0.90681 0.91467 0.91730 0.93205 0.97040 0.99745 1.02948 1.04660 1.05486 1.08615 1.09382 1.10954 1.15351 1.16297 1.21948 1.22127 1.26343 1.28766 1.31419 1.35449 1.40622 1.49016 1.64007 22.29835 22.38142 22.49727 22.53169 22.55040 22.60225 22.62001 22.65240 22.66683 22.67074 22.72210 22.77381 41.53700 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O C 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 -0.235003 -0.563642 -0.483146 0.500878 -0.404311 -0.408726 -0.065837 -0.226264 -0.225635 -0.241707 -0.317245 0.195216 -0.780463 0.224128 0.217343 0.227158 0.227692 0.263418 0.231932 0.232137 0.225111 0.224835 0.228671 0.230125 0.234650 0.233910 0.254774 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.235003 -0.122171 -0.028296 0.500878 -0.172379 -0.176588 0.197581 -0.001153 -0.000800 -0.013036 -0.087120 0.195216 -0.057130 0.00000 7.85030367e-01 9.38876983e-01 -4.59946871e-01 2.01238234e+02 -3.85938231e+00 1.25748530e+02 -1.32335211e+01 1.09890625e+00 7.65405590e+01 -14.8316 -3.9330 -0.0007 -0.0006 -0.0003 2.9921 12.7943 30.8261 45.1998 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6718 30.7606 45.1710 55.7694 98.0819 110.6023 133.2793 185.7753 236.0135 304.1875 336.1980 394.7071 402.7774 411.5508 502.8806 561.4681 572.4853 610.8781 617.6014 705.2346 757.4181 768.7943 806.2955 843.9490 853.4065 875.7835 916.3624 944.6309 975.6074 979.7154 989.8766 993.7224 999.0479 1010.0068 1026.2242 1027.4759 1062.3573 1101.9196 1149.7811 1172.3389 1186.9031 1196.7387 1216.8687 1249.5720 1263.9501 1290.5791 1310.3860 1326.7237 1335.0406 1367.0541 1382.2757 1440.6157 1442.2332 1455.2016 1458.8181 1481.3201 1483.6508 1583.8877 1592.9077 1614.1647 1658.6519 2969.3878 2977.8895 2991.5325 3033.8224 3058.5554 3060.1463 3084.4571 3108.3455 3113.5177 3114.6159 3124.3836 3131.6044 3143.6627 3162.4782 3.4184 4.1981 3.2314 4.1907 1.0713 5.3937 2.6094 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