Gaussian 09 GINC-KIMIK2023 CBGUSER 000238576 EM64L-G09RevD.01 5-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 206.2027999999999 0 1 AuxInfo=1/0/N:12,10,11,7,8,13,6,15,5,14,9,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2,14.2/rA:26SN2N2NC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s1s2;s7;s8;s10s11;s9;s3s4s13;s2s3;s6;s6;s7;s8;s10;s11;s12;s13;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2815.inp" -scrdir="/scratch/" chk=000238576.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000238576 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 R27 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 15 6 9 9 15 14 15 14 25 26 6 7 8 16 17 10 18 11 19 13 12 20 12 21 22 14 23 24 1.9212 1.8213 1.3625 1.3623 1.3698 1.3524 1.3609 1.0181 1.0154 1.5088 1.4198 1.4189 1.0999 1.0999 1.412 1.0966 1.4129 1.0967 1.4078 1.415 1.0958 1.4142 1.0957 1.0958 1.4184 1.094 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 14 14 14 25 6 6 7 1 1 1 5 5 16 5 5 10 5 5 11 1 1 2 7 7 12 8 8 12 10 10 11 9 9 14 3 3 4 2 2 3 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 15 15 25 26 26 7 8 8 5 16 17 16 17 17 10 18 18 11 19 19 2 13 13 12 20 20 12 21 21 11 22 22 14 23 23 4 13 13 3 24 24 100.5074 115.3487 115.6513 117.8225 121.8446 120.3326 120.6009 120.6022 118.7962 109.0046 106.3498 105.7965 113.0822 113.4523 108.6663 120.6502 119.3291 120.0207 120.6747 119.3676 119.9576 118.7409 118.6876 122.5714 120.1093 119.8868 120.0037 120.0792 119.8738 120.047 119.6899 120.1512 120.1588 116.8199 121.4953 121.6847 115.3125 121.8635 122.824 127.7451 116.1 116.155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 15 15 9 9 15 15 14 14 25 25 26 26 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 18 18 5 5 19 19 1 1 2 2 7 7 20 20 8 8 21 21 9 9 23 23 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 6 6 6 9 9 9 9 15 15 14 14 15 15 14 14 14 14 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 5 16 17 2 13 1 13 3 24 4 13 2 24 3 13 3 13 1 16 17 1 16 17 10 18 10 18 11 19 11 19 12 20 12 20 12 21 12 21 14 23 14 23 11 22 11 22 10 22 10 22 3 4 3 4 -174.4965 63.2838 -52.1602 -0.042 179.8569 179.8592 -0.0356 0.1034 -179.9365 -179.9813 -0.0093 -0.0812 179.9587 0.0256 -179.9461 -179.7932 0.2351 85.0148 -156.9238 -32.5827 -95.3086 22.7528 147.0939 179.4264 -0.5817 -0.2559 179.736 -179.4046 0.4909 0.2778 -179.8268 0.1048 -179.7783 -179.887 0.2298 -0.1484 179.7498 179.9567 -0.1451 -179.9355 0.026 -0.0406 179.9209 0.0291 -179.8889 179.9122 -0.0058 -0.0075 179.9104 -179.9056 0.0124 0.0645 -179.9656 -179.8969 0.073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34277 LenC2= 5861 LenP2D= 19128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.16D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00444 0.01075 0.01368 0.01756 0.01850 0.01884 0.01889 0.01897 0.01901 0.01908 0.01911 0.01920 0.01952 0.02050 0.02204 0.02221 0.02236 0.02316 0.03541 0.06262 0.06394 0.06603 0.11361 0.12794 0.13374 0.15527 0.15684 0.15994 0.15998 0.16002 0.16010 0.16049 0.16081 0.16951 0.19382 0.21756 0.21982 0.22099 0.22573 0.23474 0.23853 0.24593 0.25233 0.25497 0.25976 0.31521 0.32027 0.33632 0.34046 0.34067 0.34150 0.34154 0.34154 0.34354 0.34484 0.37005 0.39535 0.39928 0.40943 0.42293 0.42943 0.43048 0.43650 0.44371 0.44932 0.45136 0.50640 0.50812 0.53163 0.55286 0.59489 RFO step: Lambda=-5.24309367D-08. 1 2 3 0.00200354 0.00000203 0.00000000 0.00000114 0.00000015 0.00000015 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 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 3.63093 3.44931 2.58670 2.57800 2.61440 2.56134 2.60115 1.92404 1.91980 2.85044 2.68402 2.68106 2.08063 2.08429 2.66728 2.07159 2.67051 2.07363 2.66535 2.67504 2.07121 2.67180 2.07111 2.07096 2.69202 2.06686 2.06890 1.76868 2.02381 2.02315 2.05717 2.12840 2.09761 2.09957 2.10878 2.07479 1.97374 1.81206 1.80759 1.96661 1.96083 1.93156 2.10295 2.07557 2.10466 2.10631 2.08598 2.09090 2.08599 2.06086 2.13629 2.09878 2.09141 2.09299 2.09539 2.09284 2.09496 2.08814 2.09784 2.09721 2.04007 2.11918 2.12394 2.01835 2.12196 2.14287 2.22107 2.03073 2.03139 -1.79156 2.35452 0.33553 -0.02855 3.12353 -3.12266 0.00797 -0.00544 3.13722 -3.13924 0.00346 -0.00019 3.14033 -0.00011 3.14036 3.13818 -0.00454 1.45655 -2.77827 -0.58207 -1.69519 0.35318 2.54938 3.13524 -0.00794 0.00359 -3.13958 -3.13477 0.00690 -0.00318 3.13849 -0.00134 -3.13955 -3.14132 0.00366 0.00050 3.13988 -3.14117 -0.00179 3.12572 -0.01382 -0.00506 3.13858 -0.00139 -3.14127 3.13682 -0.00306 0.00180 -3.14150 -3.13757 0.00231 -0.00098 -3.14138 3.13856 -0.00184 -0.00004 -0.00002 -0.00004 0.00000 -0.00002 -0.00004 0.00006 0.00001 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00001 -0.00001 -0.00005 0.00004 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 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 0.00000 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 -0.00012 -0.00006 -0.00001 0.00003 -0.00003 -0.00005 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00007 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00006 0.00000 0.00000 -0.00006 -0.00001 0.00008 0.00003 -0.00003 0.00000 -0.00006 0.00015 0.00004 0.00002 -0.00016 0.00004 0.00000 0.00004 -0.00004 0.00001 0.00000 -0.00001 -0.00004 0.00006 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00001 -0.00003 0.00001 -0.00028 -0.00037 -0.00049 -0.00041 -0.00052 -0.00006 0.00006 0.00000 0.00003 -0.00004 -0.00003 -0.00002 -0.00004 0.00004 0.00002 0.00028 0.00026 -0.00068 -0.00052 -0.00057 -0.00059 -0.00043 -0.00049 0.00008 0.00020 0.00000 0.00012 -0.00004 -0.00012 0.00004 -0.00003 0.00000 -0.00002 -0.00012 -0.00015 -0.00008 -0.00003 -0.00001 0.00004 0.00002 -0.00003 -0.00010 -0.00014 -0.00004 -0.00005 -0.00002 -0.00003 0.00008 0.00009 0.00003 0.00004 0.00008 0.00010 0.00012 0.00014 -0.00028 -0.00006 -0.00006 0.00002 -0.00002 -0.00008 0.00007 0.00001 -0.00001 0.00011 0.00003 -0.00001 -0.00001 -0.00003 -0.00005 -0.00002 0.00006 0.00001 0.00002 0.00002 0.00000 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00004 0.00005 -0.00013 -0.00001 0.00014 -0.00002 0.00008 -0.00006 -0.00014 0.00029 0.00002 -0.00027 0.00022 -0.00011 0.00003 0.00010 -0.00013 0.00003 0.00004 -0.00007 0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00005 0.00005 -0.00003 -0.00002 0.00005 -0.00001 0.00002 -0.00001 -0.00002 -0.00003 0.00004 -0.00004 -0.00005 0.00009 -0.00018 0.00003 0.00004 0.00105 0.00108 -0.00012 -0.00016 0.00022 0.00031 0.00017 -0.00014 -0.00007 -0.00016 -0.00016 0.00016 0.00069 0.00101 -0.00186 -0.00177 -0.00195 -0.00209 -0.00200 -0.00218 -0.00011 0.00000 0.00012 0.00023 0.00006 0.00028 -0.00017 0.00005 -0.00003 0.00000 -0.00014 -0.00012 0.00014 0.00005 -0.00009 -0.00017 -0.00006 -0.00015 -0.00003 -0.00012 0.00000 0.00000 -0.00003 -0.00003 -0.00005 -0.00005 0.00004 0.00003 0.00019 -0.00015 0.00028 -0.00006 -0.00040 -0.00012 -0.00007 0.00005 -0.00005 -0.00013 0.00011 0.00001 -0.00001 0.00011 0.00004 -0.00005 -0.00003 0.00004 -0.00007 -0.00001 0.00009 0.00000 0.00002 0.00005 0.00000 -0.00007 0.00000 0.00000 0.00003 0.00003 -0.00002 -0.00006 0.00004 0.00005 -0.00019 -0.00003 0.00022 0.00001 0.00005 -0.00006 -0.00020 0.00044 0.00006 -0.00024 0.00006 -0.00007 0.00003 0.00014 -0.00017 0.00003 0.00004 -0.00008 -0.00001 0.00005 -0.00003 0.00002 0.00000 -0.00003 0.00000 -0.00006 0.00006 -0.00004 -0.00002 0.00006 0.00000 0.00001 -0.00001 -0.00004 -0.00002 0.00007 -0.00003 -0.00008 0.00011 -0.00045 -0.00033 -0.00045 0.00064 0.00056 -0.00018 -0.00010 0.00022 0.00033 0.00013 -0.00017 -0.00009 -0.00020 -0.00012 0.00018 0.00097 0.00127 -0.00254 -0.00228 -0.00252 -0.00269 -0.00243 -0.00267 -0.00002 0.00021 0.00012 0.00035 0.00001 0.00016 -0.00013 0.00002 -0.00003 -0.00003 -0.00027 -0.00026 0.00005 0.00002 -0.00009 -0.00013 -0.00004 -0.00018 -0.00013 -0.00026 -0.00004 -0.00004 -0.00005 -0.00005 0.00003 0.00003 0.00007 0.00007 0.00026 -0.00005 0.00040 0.00008 3.63053 3.44919 2.58663 2.57804 2.61435 2.56120 2.60126 1.92405 1.91978 2.85054 2.68405 2.68102 2.08060 2.08433 2.66722 2.07157 2.67060 2.07364 2.66537 2.67509 2.07121 2.67173 2.07111 2.07096 2.69205 2.06689 2.06887 1.76862 2.02385 2.02320 2.05698 2.12838 2.09783 2.09958 2.10883 2.07473 1.97354 1.81250 1.80764 1.96637 1.96089 1.93150 2.10299 2.07571 2.10449 2.10634 2.08602 2.09083 2.08597 2.06091 2.13625 2.09881 2.09141 2.09297 2.09539 2.09278 2.09502 2.08811 2.09781 2.09726 2.04007 2.11919 2.12392 2.01831 2.12194 2.14294 2.22104 2.03065 2.03150 -1.79202 2.35419 0.33508 -0.02791 3.12409 -3.12284 0.00787 -0.00522 3.13756 -3.13911 0.00329 -0.00028 3.14013 -0.00023 3.14054 3.13915 -0.00327 1.45401 -2.78055 -0.58460 -1.69788 0.35075 2.54671 3.13521 -0.00773 0.00371 -3.13924 -3.13476 0.00706 -0.00331 3.13851 -0.00137 -3.13958 -3.14159 0.00340 0.00056 3.13990 -3.14126 -0.00192 3.12568 -0.01400 -0.00519 3.13832 -0.00143 -3.14132 3.13677 -0.00311 0.00183 -3.14147 -3.13750 0.00239 -0.00071 -3.14143 3.13896 -0.00176 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000013 0.007398 0.002003 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.118740e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 15 6 9 9 15 14 15 14 25 26 6 7 8 16 17 10 18 11 19 13 12 20 12 21 22 14 23 24 1.9214 1.8253 1.3688 1.3642 1.3835 1.3554 1.3765 1.0182 1.0159 1.5084 1.4203 1.4188 1.101 1.103 1.4115 1.0962 1.4132 1.0973 1.4104 1.4156 1.096 1.4139 1.096 1.0959 1.4246 1.0937 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 9 14 14 14 25 6 6 7 1 1 1 5 5 16 5 5 10 5 5 11 1 1 2 7 7 12 8 8 12 10 10 11 9 9 14 3 3 4 2 2 3 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 15 15 25 26 26 7 8 8 5 16 17 16 17 17 10 18 18 11 19 19 2 13 13 12 20 20 12 21 21 11 22 22 14 23 23 4 13 13 3 24 24 101.3378 115.956 115.9178 117.8674 121.9484 120.184 120.2965 120.8241 118.8769 113.0868 103.8236 103.5671 112.6787 112.3471 110.6705 120.4903 118.9214 120.5882 120.6825 119.5176 119.7999 119.5183 118.0787 122.4001 120.2513 119.8287 119.9197 120.0568 119.9108 120.0323 119.6418 120.1971 120.161 116.8873 121.42 121.6927 115.6432 121.5794 122.7774 127.2579 116.352 116.3901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 6 6 15 15 9 9 15 15 14 14 25 25 26 26 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 18 18 5 5 19 19 1 1 2 2 7 7 20 20 8 8 21 21 9 9 23 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 6 6 6 9 9 9 9 15 15 14 14 15 15 14 14 14 14 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 5 16 17 2 13 1 13 3 24 4 13 2 24 3 13 3 13 1 16 17 1 16 17 10 18 10 18 11 19 11 19 12 20 12 20 12 21 12 21 14 23 14 23 11 22 11 22 10 22 10 22 3 4 3 -102.649 134.904 19.2246 -1.6359 178.965 -178.9154 0.4567 -0.3118 179.7496 -179.8653 0.1982 -0.0107 179.9279 -0.0064 179.9292 179.8044 -0.26 83.4542 -159.183 -33.3502 -97.1271 20.2357 146.0685 179.6359 -0.455 0.206 -179.8849 -179.6092 0.3952 -0.1824 179.8221 -0.0765 -179.8829 -179.9841 0.2095 0.0289 179.9017 -179.9756 -0.1027 179.0907 -0.7921 -0.29 179.8273 -0.0797 -179.9816 179.7265 -0.1754 0.1034 -179.9947 -179.7693 0.1326 -0.0559 -179.9878 179.8265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.2027999999999 AuxInfo=1/0/N:12,10,11,7,8,13,6,15,5,14,9,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2,14.2/rA:26SN2N2NC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s1s2;s7;s8;s10s11;s9;s3s4s13;s2s3;s6;s6;s7;s8;s10;s11;s12;s13;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.749543 0.000000 4.599516 2.437341 0.000000 5.226370 4.142919 2.307057 0.000000 2.802746 4.411439 6.775761 7.883016 0.000000 1.921181 2.910796 5.298927 6.558218 1.508823 0.000000 3.545502 5.211049 7.499979 8.526022 1.419758 2.544252 0.000000 3.655523 5.338808 7.673001 8.727487 1.418931 2.543557 2.443330 0.000000 1.821253 1.362545 2.778264 3.681204 4.226171 2.878203 4.980615 5.129956 0.000000 4.762274 6.603856 8.895529 9.840951 2.460360 3.843383 1.411987 2.823225 6.322381 0.000000 4.845851 6.706179 9.043024 10.017227 2.460736 3.843827 2.823787 1.412903 6.441821 2.446327 0.000000 5.308548 7.251578 9.590688 10.524432 2.845599 4.354392 2.449569 2.449345 6.955571 1.414975 1.414230 0.000000 2.785796 2.429805 2.437114 2.440586 5.477653 4.226957 6.150530 6.328528 1.407849 7.444349 7.593266 8.087258 0.000000 4.091220 2.783813 1.369819 1.360893 6.632668 5.259587 7.317616 7.504507 2.407437 8.663283 8.822905 9.342616 1.418378 0.000000 3.994845 1.362311 1.352427 3.526536 5.761374 4.257810 6.522983 6.669038 2.302565 7.925679 8.047378 8.602327 2.704072 2.304213 0.000000 2.467884 2.811655 5.168699 6.586420 2.188068 1.099916 3.447144 2.706382 3.031481 4.625102 4.103053 4.889580 4.380666 5.271622 4.063881 0.000000 2.459913 2.637574 5.006398 6.464497 2.192549 1.099895 2.749303 3.420827 2.918547 4.132535 4.607987 4.894761 4.280942 5.140728 3.884154 1.787173 0.000000 3.552222 4.952103 7.114547 8.137850 2.177991 2.746476 1.096649 3.436535 4.754794 2.178479 3.920434 3.443240 5.865640 6.956146 6.181402 3.775374 2.558187 0.000000 3.746815 5.189443 7.436431 8.510450 2.177738 2.746391 3.437015 1.096735 5.030519 3.919960 2.178696 3.442641 6.194576 7.302883 6.453490 2.481647 3.729911 4.341897 0.000000 5.529289 7.330347 9.551933 10.446042 3.450683 4.719169 2.176320 3.918999 7.038361 1.095778 3.440238 2.180266 8.102257 9.304727 8.613078 5.579211 4.840859 2.506671 5.015733 0.000000 5.656245 7.492825 9.794141 10.738905 3.450713 4.719157 3.919529 2.176979 7.227531 3.440621 1.095749 2.180035 8.343505 9.566780 8.810508 4.798175 5.550890 5.016175 2.506351 4.347684 0.000000 6.351081 8.346327 10.679266 11.568218 3.941398 5.450181 3.442861 3.442925 8.028666 2.181868 2.181278 1.095801 9.130621 10.406101 9.697074 5.965578 5.970694 4.348885 4.348491 2.513330 2.513410 0.000000 2.930090 3.419218 3.429843 2.738969 5.730862 4.679401 6.327774 6.510576 2.188219 7.519293 7.674968 8.126510 1.094042 2.199735 3.798111 4.940841 4.875616 6.081803 6.417241 8.142567 8.396062 9.119339 0.000000 4.838662 2.089335 2.081230 4.385674 6.212883 4.728804 6.969185 7.097815 3.285305 8.361235 8.469736 9.031870 3.798436 3.287844 1.094369 4.422881 4.231209 6.622864 6.862161 9.040791 9.217681 10.121131 4.892472 0.000000 6.104831 4.671256 2.445201 1.018080 8.677138 7.294687 9.331232 9.534769 4.452363 10.675930 10.855502 11.378177 3.341154 2.044953 3.789961 7.256865 7.120993 8.910215 9.286700 11.277012 11.576855 12.436156 3.746954 4.454253 0.000000 5.371544 4.788570 3.252031 1.015436 8.132226 6.912633 8.731545 8.936886 4.069702 9.984093 10.165399 10.645264 2.685771 2.083596 4.376367 7.014992 6.914442 8.365634 8.744127 10.565403 10.867574 11.654830 2.559428 5.306645 1.764021 0.000000 2.0344583 0.1959640 0.1912877 -9.97352 -9.96260 -9.92788 -9.92086 -9.91756 -9.90852 -9.90826 -9.90808 -9.90772 -9.90738 -7.69122 -5.71446 -5.70910 -5.70094 -0.91868 -0.86435 -0.80396 -0.78135 -0.73400 -0.71173 -0.67574 -0.67059 -0.61004 -0.60389 -0.56243 -0.54782 -0.52468 -0.50983 -0.48377 -0.46026 -0.43858 -0.42453 -0.41733 -0.41255 -0.39913 -0.39281 -0.37670 -0.37517 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22.31998 22.33690 22.47729 22.51638 22.52451 22.54980 22.61501 22.66187 22.66816 22.69302 22.77366 31.44976 31.52914 31.54722 191.69565 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.08994 -14.02624 -13.99776 -13.99750 -9.99381 -9.97352 -9.96260 -9.92788 -9.92086 -9.91756 -9.90852 -9.90826 -9.90808 -9.90772 -9.90738 -7.69122 -5.71446 -5.70910 -5.70094 -0.91868 -0.86435 -0.80396 -0.78135 -0.73400 -0.71173 -0.67574 -0.67059 -0.61004 -0.60389 -0.56243 -0.54782 -0.52468 -0.50983 -0.48377 -0.46026 -0.43858 -0.42453 -0.41733 -0.41255 -0.39913 -0.39281 -0.37670 -0.37517 -0.36091 -0.35580 -0.32244 -0.32183 -0.30478 -0.29995 -0.29080 -0.27838 -0.24391 -0.22809 -0.22302 -0.21180 -0.20441 -0.19590 -0.05984 -0.05092 -0.04383 -0.03762 0.00141 0.04279 0.05354 0.08051 0.09499 0.09840 0.10457 0.12402 0.13127 0.13361 0.13741 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74108 1.22730 0.97844 1.00736 1.08136 0.86874 1.78883 1.80018 1.80570 0.21220 0.21084 0.21007 0.57896 0.71906 0.78845 0.30274 0.66505 0.80780 1.15971 0.83034 0.88133 0.75427 1.05799 0.97023 0.91733 0.10405 0.13256 0.21318 1.15972 0.83037 0.88746 0.72336 1.10946 0.92356 0.91144 0.23414 0.07375 0.21259 1.15905 0.83134 0.82047 0.73148 0.97261 1.05434 1.13542 0.20327 0.29036 0.42174 1.17440 0.81401 0.75292 0.39927 0.88210 0.83086 0.86959 -0.16288 0.04167 -0.07731 1.17434 0.81408 0.71968 0.85877 0.85298 0.85831 0.93224 0.08376 0.20464 0.29395 1.17441 0.81405 0.75400 0.55141 0.91432 0.81882 0.87239 0.07530 0.18577 0.20916 1.17441 0.81406 0.75438 0.54794 0.91223 0.82797 0.86507 0.07411 0.23866 0.17759 1.17445 0.81409 0.76296 0.54462 0.89398 0.85385 0.80515 0.03827 0.10514 0.17854 1.17442 0.81415 0.75637 0.51612 0.90870 0.82525 0.86886 0.01992 0.20521 0.13245 1.17442 0.81415 0.75620 0.51652 0.91045 0.81955 0.87268 0.03869 0.16105 0.15775 1.17443 0.81417 0.75614 0.53168 0.92859 0.81510 0.85610 0.15019 0.14485 0.06542 1.17423 0.81422 0.74251 0.47833 0.88351 0.90588 0.87407 -0.03907 0.22951 0.24627 1.17443 0.81419 0.78309 0.21360 0.89866 0.84487 0.80753 0.06912 0.03324 0.12202 1.17446 0.81421 0.78523 0.46830 0.85180 0.89566 0.81335 0.21637 0.17225 0.18875 0.50875 0.20463 0.50629 0.19851 0.51537 0.24521 0.51567 0.24753 0.51594 0.25721 0.51596 0.25694 0.51582 0.25494 0.51044 0.25218 0.51666 0.24065 0.48606 0.17797 0.49355 0.18796 1.0250 1.8686 1.1382 2.4162 -72.0306 -91.5560 -93.5141 11.5390 6.4914 -0.8064 13.6696 -5.8558 -7.8138 11.5390 6.4914 -0.8064 52.8462 -24.8589 5.9633 23.6695 72.6211 50.9230 -8.3129 -8.7099 9.0733 33.3733 -5395.2640 -469.8429 -403.6286 251.5678 191.4376 -19.0880 -8.8595 46.5892 -37.4497 -1094.1713 -1152.3874 -125.5859 -4.4097 48.9077 -9.5890 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 0 206.2027999999999 AuxInfo=1/0/N:12,10,11,7,8,13,6,15,5,14,9,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2,14.2/rA:26SN2N2NC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s1s2;s7;s8;s10s11;s9;s3s4s13;s2s3;s6;s6;s7;s8;s10;s11;s12;s13;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.769010 0.000000 4.613190 2.436607 0.000000 5.241930 4.165222 2.336011 0.000000 2.870534 3.772761 6.086232 7.376355 0.000000 1.921407 2.959980 5.342489 6.601958 1.508387 0.000000 3.606153 3.648755 5.730241 7.183172 1.420321 2.540494 0.000000 3.751769 5.154581 7.453739 8.591495 1.418756 2.545824 2.444682 0.000000 1.825297 1.368822 2.788040 3.703537 3.802987 2.898701 3.954866 5.030188 0.000000 4.841589 4.957111 6.850329 8.240133 2.458439 3.839102 1.411465 2.821772 5.241692 0.000000 4.953698 6.153203 8.348146 9.495380 2.460916 3.845465 2.825932 1.413174 6.096708 2.445920 0.000000 5.409472 6.074999 8.088376 9.340965 2.845281 4.353643 2.451378 2.448979 6.188594 1.415569 1.413855 0.000000 2.782911 2.435573 2.451033 2.459096 5.084167 4.243222 5.153274 6.235908 1.410443 6.330274 7.241542 7.285429 0.000000 4.097572 2.790503 1.383482 1.376471 6.088153 5.293050 5.915614 7.349300 2.415786 7.044476 8.287598 8.157009 1.424555 0.000000 4.016591 1.364216 1.355401 3.558729 5.032091 4.310092 4.671949 6.436689 2.317193 5.853723 7.342157 7.097087 2.721921 2.321710 0.000000 2.432075 3.824967 6.165592 7.332784 2.183608 1.101023 3.447373 2.696056 3.676394 4.622859 4.095815 4.885775 4.947346 6.058457 5.156418 0.000000 2.429525 2.271980 4.696432 6.254996 2.181023 1.102956 2.728862 3.411012 2.678665 4.110749 4.594703 4.876938 4.082858 4.894669 3.532084 1.812760 0.000000 3.573234 2.836953 4.774872 6.394210 2.173710 2.733021 1.096236 3.434349 3.396618 2.183735 3.922134 3.448080 4.556208 5.116268 3.694094 3.770605 2.528825 0.000000 3.840951 5.627488 7.952842 8.969663 2.179690 2.753435 3.439701 1.097320 5.364927 3.919090 2.177725 3.441772 6.538823 7.749415 6.967356 2.468747 3.728466 4.340135 0.000000 5.600779 5.298235 6.917162 8.359925 3.449268 4.714570 2.175438 3.917801 5.709854 1.096036 3.439590 2.180110 6.694828 7.225134 5.979318 5.579189 4.818253 2.514490 5.015119 0.000000 5.770506 7.188091 9.395694 10.460439 3.451304 4.722155 3.921907 2.177815 7.057522 3.440576 1.095983 2.179734 8.171482 9.276156 8.404610 4.789913 5.539577 5.018098 2.505026 4.347214 0.000000 6.455793 7.067782 8.981375 10.208563 3.941186 5.449545 3.444487 3.442804 7.196885 2.182982 2.181051 1.095905 8.238889 9.066460 8.020577 5.962302 5.952465 4.354906 4.347444 2.513474 2.513001 0.000000 2.919411 3.424979 3.444888 2.753697 5.495097 4.681142 5.709660 6.479929 2.189521 6.822536 7.481541 7.635260 1.093736 2.205161 3.815650 5.268512 4.743137 5.269606 6.674545 7.253445 8.326792 8.569431 0.000000 4.862878 2.094192 2.086830 4.420202 5.406115 4.788551 4.904184 6.823007 3.300159 6.004161 7.654391 7.306261 3.816718 3.307157 1.094813 5.617011 3.862599 3.863241 7.413717 6.019291 8.733320 8.185293 4.910440 0.000000 6.122505 4.694411 2.475567 1.018157 8.096383 7.345166 7.791580 9.365241 4.475270 8.816161 10.235892 9.991568 3.359190 2.059485 3.822883 8.104768 6.890107 6.918702 9.794583 8.839018 11.232385 10.832586 3.761361 4.491895 0.000000 5.385093 4.811641 3.280690 1.015914 7.722874 6.948869 7.631092 8.841962 4.092725 8.663177 9.749069 9.671005 2.706175 2.099208 4.408963 7.620229 6.743084 6.942225 9.150985 8.838979 10.659527 10.530480 2.578906 5.340929 1.763188 0.000000 1.3040888 0.2476128 0.2291879 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= 172 172 172 172 172 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34277 LenC2= 6020 LenP2D= 19756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.07D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -986.990214651923 -987.033576506521 -0.043361854598 -987.201166557528 -0.167590051007 -987.209831968731 -0.008665411203 -987.224770502151 -0.014938533420 -987.226168805128 -0.001398302977 -987.226224990244 -0.000056185116 -987.226235878058 -0.000010887814 -987.226239662810 -0.000003784752 -987.226252556627 -0.000012893817 -987.226252707182 -0.000000150555 -987.226252670897 0.000000036285 -987.226252761757 -0.000000090860 -987.226252767956 -0.000000006199 -987.226252768185 -0.000000000229 -987.226252768225 -0.000000000040 -987.226252768222 0.000000000003 -987.226252768 17 9.833690690771e+02 -4.242170047891e+03 1.308767356110e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.03282067e-01 7.35171103e-01 4.47804355e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.000762532 0.000516308 0.000437837 0.000244925 -0.004370571 -0.003005902 -0.000233234 -0.007847383 -0.005326638 0.012160117 0.008320262 0.004840220 0.000023827 -0.000009479 -0.000035126 0.000116308 0.000060740 0.000076412 0.000037423 -0.000080795 -0.000007975 0.000067991 0.000051998 -0.000009043 -0.003207196 0.004354554 0.003134895 -0.000048040 -0.000011084 0.000028978 -0.000050830 0.000033463 -0.000021112 0.000007143 -0.000002627 0.000000572 -0.003611966 0.003059015 0.002346991 -0.005657762 0.001483350 0.001379510 -0.000034046 -0.005671382 -0.003848031 -0.000060073 -0.000050187 -0.000012098 0.000002734 0.000010531 -0.000021540 0.000005526 -0.000007797 0.000009905 0.000006108 0.000008002 -0.000005881 -0.000009280 0.000002259 -0.000006676 -0.000009940 0.000001481 0.000004958 -0.000009949 0.000001473 -0.000000786 0.000020588 -0.000155974 -0.000080833 -0.000140818 -0.000460146 -0.000293857 0.000299016 0.000383318 0.000242091 0.000843957 0.000380670 0.000173131 0.012160117 0.002560625 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -987.228651102485 -987.228690463822 -0.000039361337 -987.228690551417 -0.000000087595 -987.228690616833 -0.000000065416 -987.228690671644 -0.000000054811 -987.228690674541 -0.000000002897 -987.228690674616 -0.000000000075 -987.228690674630 -0.000000000013 -987.228690674627 0.000000000003 -987.228690675 9 9.832323777570e+02 -4.279755688942e+03 1.327677587588e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.091245 -14.029236 -14.002835 -14.001497 -9.998917 -9.978001 -9.967350 -9.926078 -9.921349 -9.915149 -9.904539 -9.904023 -9.903775 -9.903199 -9.899566 -7.692425 -5.715594 -5.710295 -5.702259 -0.916452 -0.862507 -0.803590 -0.776447 -0.734586 -0.710845 -0.671084 -0.668510 -0.609549 -0.604595 -0.563457 -0.543272 -0.521862 -0.510079 -0.484428 -0.456608 -0.439355 -0.428005 -0.417610 -0.407080 -0.399390 -0.392564 -0.372312 -0.369559 -0.367030 -0.346783 -0.324472 -0.319447 -0.304529 -0.295441 -0.288548 -0.280691 -0.247529 -0.223160 -0.219921 -0.213627 -0.207903 -0.196532 -0.062752 -0.050485 -0.046375 -0.035349 0.010466 0.030703 0.051490 0.074217 0.097333 0.100320 0.101678 0.125006 0.130119 0.135834 0.140633 0.149344 0.151361 0.159165 0.168141 0.173406 0.185718 0.200086 0.220443 0.223066 0.231666 0.244610 0.254627 0.260138 0.268231 0.275093 0.281836 0.289253 0.297627 0.309022 0.318249 0.322905 0.329250 0.338746 0.344813 0.354491 0.362958 0.369362 0.375581 0.376743 0.390411 0.392757 0.398665 0.406337 0.406761 0.410312 0.421622 0.427891 0.436907 0.445527 0.459424 0.473945 0.481807 0.490460 0.501074 0.513480 0.552500 0.561590 0.576221 0.593363 0.605652 0.616703 0.617362 0.637904 0.638081 0.648065 0.667604 0.688838 0.702872 0.707164 0.723508 0.751828 0.773703 0.816445 0.829174 0.865569 0.878234 0.887988 0.915636 0.919767 0.927939 0.961463 0.982418 0.992721 1.002698 1.043210 1.059915 1.083374 1.120025 1.146638 1.170180 1.195143 1.263576 1.277764 1.305660 1.312598 1.339238 1.432472 1.482685 1.490556 5.138842 5.145233 5.256541 7.454527 22.299625 22.332148 22.471409 22.510601 22.531327 22.556901 22.614864 22.662479 22.673460 22.688967 22.779327 31.444613 31.524307 31.544930 191.708405 121.096019 22.046073 22.045483 22.045963 15.958072 15.956304 15.955966 15.956036 15.954002 15.956074 15.956066 15.955972 15.955472 15.956028 15.954888 18.392532 17.452548 17.460920 17.472161 1.812291 1.949067 2.069246 1.503239 1.858494 1.624638 1.625776 1.862119 1.652774 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2.911785 2.912712 2.958191 2.773674 2.921615 2.978845 2.997699 3.037513 3.005149 2.677858 2.665012 2.709206 2.568995 2.771383 2.754206 2.822744 3.397887 2.674927 2.767951 3.997248 3.458258 3.464354 13.838517 13.887854 13.875488 29.768751 57.408968 57.405531 57.398799 57.399933 57.410438 57.406435 57.400507 57.385376 57.394055 57.391138 57.380895 80.071487 80.073075 80.070408 495.262194 9.832323777570D+02 PT3662S Mon Feb 5 06:17:35 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S N N N C C C C C C C C C C C H H H H H H H H H H H 0.205826 -0.020987 -0.065847 -0.620085 0.475364 -0.792753 -0.369623 -0.386401 -0.171062 -0.221452 -0.221457 -0.236682 -0.309456 0.239243 -0.380376 0.286620 0.295193 0.239422 0.236795 0.226845 0.227105 0.229239 0.237387 0.242683 0.335971 0.318489 0.00000 -9.97800 -9.96735 -9.92608 -9.92135 -9.91515 -9.90454 -9.90402 -9.90377 -9.90320 -9.89957 -7.69242 -5.71559 -5.71030 -5.70226 -0.91645 -0.86251 -0.80359 -0.77645 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.09125 -14.02924 -14.00283 -14.00150 -9.99892 -9.97800 -9.96735 -9.92608 -9.92135 -9.91515 -9.90454 -9.90402 -9.90377 -9.90320 -9.89957 -7.69242 -5.71559 -5.71030 -5.70226 -0.91645 -0.86251 -0.80359 -0.77645 -0.73459 -0.71084 -0.67108 -0.66851 -0.60955 -0.60460 -0.56346 -0.54327 -0.52186 -0.51008 -0.48443 -0.45661 -0.43935 -0.42800 -0.41761 -0.40708 -0.39939 -0.39256 -0.37231 -0.36956 -0.36703 -0.34678 -0.32447 -0.31945 -0.30453 -0.29544 -0.28855 -0.28069 -0.24753 -0.22316 -0.21992 -0.21363 -0.20790 -0.19653 -0.06275 -0.05049 -0.04638 -0.03535 0.01047 0.03070 0.05149 0.07422 0.09733 0.10032 0.10168 0.12501 0.13012 0.13583 0.14063 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5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74107 1.22730 0.97837 1.00733 1.08023 0.86958 1.79337 1.80460 1.79682 0.21169 0.21009 0.21135 0.63447 0.77603 0.67627 0.44766 0.76606 0.56970 1.15970 0.83037 0.87817 0.75625 1.05509 0.96789 0.92231 0.24684 0.30919 -0.06670 1.15974 0.83036 0.88753 0.73159 1.02270 0.90165 1.01011 0.18680 0.18857 0.15244 1.15906 0.83135 0.81954 0.73758 1.01634 1.12316 1.01515 0.27522 0.41808 0.22856 1.17442 0.81405 0.75866 0.35837 0.88198 0.82177 0.87446 -0.15847 0.04981 -0.12484 1.17432 0.81410 0.71445 0.90281 0.85727 0.86575 0.92469 0.13886 0.21142 0.27018 1.17440 0.81405 0.75443 0.55828 0.92371 0.80965 0.87418 0.15023 0.16016 0.14281 1.17441 0.81407 0.75352 0.54719 0.89974 0.82534 0.88240 0.06348 0.23406 0.20687 1.17446 0.81410 0.76323 0.53959 0.86978 0.81259 0.86167 0.10124 0.19149 0.00984 1.17442 0.81415 0.75636 0.51788 0.89664 0.81947 0.88668 -0.02141 0.20294 0.17211 1.17442 0.81416 0.75626 0.51700 0.91453 0.81298 0.87563 0.12880 0.13866 0.08680 1.17443 0.81418 0.75605 0.52972 0.91224 0.81944 0.86859 0.11408 0.18807 0.06300 1.17424 0.81421 0.74310 0.48584 0.87479 0.86555 0.91783 0.02827 0.20008 0.20152 1.17447 0.81421 0.78185 0.23487 0.84911 0.79176 0.89155 0.06723 0.10848 0.05147 1.17447 0.81422 0.78531 0.46974 0.82451 0.79538 0.93658 0.20829 0.19409 0.16514 0.51066 0.21738 0.49791 0.18200 0.51307 0.22671 0.51618 0.25341 0.51605 0.25903 0.51620 0.25888 0.51600 0.25630 0.51032 0.25086 0.51588 0.24088 0.48611 0.17773 0.49296 0.18734 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S N N N C C C C C C C C C C C H H H H H H H H H H H 0.198003 -0.059115 -0.071487 -0.624031 0.549779 -0.873865 -0.361900 -0.401071 -0.137989 -0.219238 -0.219251 -0.239803 -0.305436 0.235010 -0.367738 0.271967 0.320087 0.260214 0.230419 0.224916 0.224919 0.227697 0.238817 0.243239 0.336160 0.319698 0.00000 6.50387472e-01 6.29049566e-01 4.74894221e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6531 1.5989 1.2071 2.5974 -73.1940 -91.6689 -93.6020 10.2894 5.1109 -0.8516 12.9610 -5.5140 -7.4470 10.2894 5.1109 -0.8516 67.8664 1.0826 -24.4367 21.8227 78.2363 34.5277 -7.6567 0.7445 -1.8760 28.2369 -4204.2791 -487.3550 -795.4650 74.6888 182.5367 -155.5764 79.5864 147.4553 89.5901 -816.4214 -961.5822 -198.0027 16.5610 60.9473 -53.6934 0 -987.2286907 5.342E-9 2.293E-5 9.6361576,-4.0994873,-5.5366703,7.6499381,3.7998602,-0.633179 C01 [X(C11H11N3S1)] 0.6503875 0.6290496 0.4748942 @ -0.000025463 0.000007505 -0.000036767 0.000003710 0.000008795 0.000041386 -0.000030619 -0.000011196 0.000019598 0.000059279 0.000083409 0.000011664 -0.000021756 0.000029988 0.000038411 0.000076156 -0.000015998 0.000038363 -0.000006434 -0.000002020 0.000011844 0.000008989 -0.000023309 -0.000016634 -0.000024886 -0.000005910 -0.000027115 0.000029272 -0.000010671 -0.000013139 -0.000014805 0.000023815 -0.000012268 -0.000011219 -0.000012849 0.000011144 -0.000024142 -0.000003992 0.000000754 -0.000015004 -0.000049570 -0.000033018 0.000042355 0.000016803 -0.000002476 -0.000024572 0.000007782 -0.000010097 0.000015566 -0.000018652 0.000000573 -0.000009890 0.000003709 -0.000014103 -0.000000899 0.000005676 0.000006150 -0.000002989 -0.000006243 -0.000003879 0.000002363 -0.000005525 0.000000088 0.000002219 -0.000005751 -0.000010039 0.000001248 0.000010007 0.000004589 -0.000005873 0.000000130 0.000010179 -0.000013657 -0.000012362 -0.000020954 -0.000008949 -0.000013574 0.000005747 206.2027999999999 AuxInfo=1/0/N:12,10,11,7,8,13,6,15,5,14,9,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2,14.2/rA:26SN2N2NC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s1s2;s7;s8;s10s11;s9;s3s4s13;s2s3;s6;s6;s7;s8;s10;s11;s12;s13;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000238576 EM64L-G09RevD.01 5-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H11N3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.2027999999999 0 1 AuxInfo=1/0/N:12,10,11,7,8,13,6,15,5,14,9,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2,14.2/rA:26SN2N2NC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s1s2;s7;s8;s10s11;s9;s3s4s13;s2s3;s6;s6;s7;s8;s10;s11;s12;s13;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3969.inp" -scrdir="/scratch/" chk=000238576-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000238576 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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| 0.000137 0.000041 0.073341 0.033777 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.040346e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 981.6169821636 180 416 180 57 57 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 0 206.2027999999999 AuxInfo=1/0/N:12,10,11,7,8,13,6,15,5,14,9,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2,14.2/rA:26SN2N2NC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s1s2;s7;s8;s10s11;s9;s3s4s13;s2s3;s6;s6;s7;s8;s10;s11;s12;s13;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.769010 0.000000 4.613190 2.436607 0.000000 5.241930 4.165222 2.336011 0.000000 2.870534 3.772761 6.086232 7.376355 0.000000 1.921407 2.959980 5.342490 6.601958 1.508386 0.000000 3.606153 3.648755 5.730241 7.183172 1.420322 2.540495 0.000000 3.751770 5.154582 7.453739 8.591495 1.418756 2.545824 2.444683 0.000000 1.825296 1.368823 2.788041 3.703537 3.802986 2.898702 3.954865 5.030188 0.000000 4.841590 4.957111 6.850329 8.240133 2.458440 3.839102 1.411465 2.821773 5.241692 0.000000 4.953698 6.153203 8.348146 9.495380 2.460916 3.845464 2.825933 1.413175 6.096708 2.445921 0.000000 5.409472 6.074999 8.088376 9.340965 2.845281 4.353642 2.451378 2.448980 6.188593 1.415570 1.413855 0.000000 2.782911 2.435573 2.451033 2.459096 5.084167 4.243223 5.153274 6.235908 1.410444 6.330274 7.241543 7.285430 0.000000 4.097572 2.790503 1.383482 1.376471 6.088153 5.293050 5.915613 7.349300 2.415786 7.044476 8.287599 8.157009 1.424555 0.000000 4.016591 1.364217 1.355401 3.558729 5.032091 4.310092 4.671949 6.436689 2.317194 5.853724 7.342158 7.097087 2.721921 2.321710 0.000000 2.432075 3.824967 6.165592 7.332784 2.183608 1.101023 3.447373 2.696057 3.676394 4.622860 4.095815 4.885775 4.947346 6.058457 5.156418 0.000000 2.429524 2.271980 4.696433 6.254995 2.181022 1.102956 2.728861 3.411012 2.678665 4.110749 4.594703 4.876938 4.082858 4.894669 3.532084 1.812760 0.000000 3.573233 2.836953 4.774872 6.394210 2.173709 2.733021 1.096236 3.434349 3.396617 2.183735 3.922135 3.448081 4.556208 5.116267 3.694093 3.770605 2.528824 0.000000 3.840951 5.627488 7.952843 8.969663 2.179691 2.753434 3.439702 1.097320 5.364927 3.919091 2.177725 3.441773 6.538824 7.749415 6.967357 2.468747 3.728467 4.340135 0.000000 5.600779 5.298235 6.917162 8.359925 3.449268 4.714569 2.175437 3.917801 5.709853 1.096035 3.439590 2.180110 6.694829 7.225134 5.979318 5.579189 4.818253 2.514491 5.015119 0.000000 5.770507 7.188092 9.395695 10.460440 3.451305 4.722155 3.921908 2.177815 7.057523 3.440577 1.095983 2.179734 8.171483 9.276157 8.404610 4.789914 5.539577 5.018098 2.505027 4.347214 0.000000 6.455794 7.067782 8.981376 10.208563 3.941187 5.449545 3.444487 3.442805 7.196884 2.182982 2.181051 1.095906 8.238889 9.066460 8.020578 5.962302 5.952464 4.354907 4.347444 2.513475 2.513000 0.000000 2.919411 3.424979 3.444889 2.753697 5.495096 4.681143 5.709660 6.479929 2.189520 6.822536 7.481541 7.635259 1.093736 2.205162 3.815651 5.268512 4.743137 5.269606 6.674545 7.253445 8.326793 8.569431 0.000000 4.862878 2.094192 2.086830 4.420202 5.406115 4.788551 4.904184 6.823008 3.300160 6.004162 7.654392 7.306261 3.816719 3.307157 1.094812 5.617011 3.862599 3.863241 7.413717 6.019291 8.733320 8.185293 4.910440 0.000000 6.122505 4.694411 2.475568 1.018158 8.096383 7.345167 7.791580 9.365241 4.475271 8.816161 10.235892 9.991568 3.359190 2.059486 3.822883 8.104769 6.890108 6.918702 9.794583 8.839018 11.232386 10.832587 3.761361 4.491896 0.000000 5.385094 4.811641 3.280690 1.015914 7.722874 6.948870 7.631092 8.841962 4.092725 8.663177 9.749070 9.671005 2.706175 2.099208 4.408964 7.620230 6.743085 6.942225 9.150986 8.838980 10.659528 10.530480 2.578907 5.340930 1.763189 0.000000 C11H11N3S 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 0 206.2027999999999 AuxInfo=1/0/N:12,10,11,7,8,13,6,15,5,14,9,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2,14.2/rA:26SN2N2NC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s1s2;s7;s8;s10s11;s9;s3s4s13;s2s3;s6;s6;s7;s8;s10;s11;s12;s13;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3040886 0.2476128 0.2291879 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34277 LenC2= 6020 LenP2D= 19756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.07D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -986.991056403892 -987.029413380860 -0.038356976969 -987.200617363454 -0.171203982593 -987.211206974652 -0.010589611199 -987.227057461091 -0.015850486439 -987.228584539631 -0.001527078540 -987.228644892210 -0.000060352578 -987.228652869185 -0.000007976975 -987.228654076369 -0.000001207184 -987.228644589820 0.000009486549 -987.228644739258 -0.000000149438 -987.228644682913 0.000000056345 -987.228644856848 -0.000000173935 -987.228644871807 -0.000000014959 -987.228644872140 -0.000000000333 -987.228644872199 -0.000000000059 -987.228644872189 0.000000000010 -987.228644872 17 9.832325622165e+02 -4.279755895817e+03 1.327677706565e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662819. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.66D-15 1.23D-09 XBig12= 4.91D+02 8.77D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.66D-15 1.23D-09 XBig12= 1.09D+02 1.75D+00. 78 vectors produced by pass 2 Test12= 8.66D-15 1.23D-09 XBig12= 4.51D-01 6.40D-02. 78 vectors produced by pass 3 Test12= 8.66D-15 1.23D-09 XBig12= 2.02D-04 1.35D-03. 61 vectors produced by pass 4 Test12= 8.66D-15 1.23D-09 XBig12= 4.10D-08 2.10D-05. 10 vectors produced by pass 5 Test12= 8.66D-15 1.23D-09 XBig12= 3.09D-12 1.65D-07. 3 vectors produced by pass 6 Test12= 8.66D-15 1.23D-09 XBig12= 8.97D-16 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 386 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.552 -15.497 141.689 5.985 5.810 100.443 416.475 -50.957 302.770 19.121 22.859 192.243 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1182.500S Mon Feb 5 06:22:41 2018 -88.09122 -14.02924 -14.00283 -14.00150 -9.99892 -9.97798 -9.96734 -9.92607 -9.92134 -9.91516 -9.90455 -9.90403 -9.90378 -9.90321 -9.89958 -7.69240 -5.71557 -5.71027 -5.70224 -0.91645 -0.86250 -0.80359 -0.77645 -0.73458 -0.71084 -0.67109 -0.66851 -0.60955 -0.60459 -0.56345 -0.54328 -0.52186 -0.51008 -0.48442 -0.45660 -0.43935 -0.42800 -0.41761 -0.40708 -0.39939 -0.39256 -0.37231 -0.36957 -0.36703 -0.34678 -0.32447 -0.31946 -0.30453 -0.29545 -0.28854 -0.28068 -0.24753 -0.22317 -0.21992 -0.21362 -0.20790 -0.19652 -0.06274 -0.05049 -0.04638 -0.03535 0.01048 0.03071 0.05149 0.07423 0.09733 0.10032 0.10168 0.12501 0.13013 0.13583 0.14063 0.14935 0.15137 0.15917 0.16815 0.17341 0.18572 0.20008 0.22044 0.22305 0.23166 0.24459 0.25465 0.26014 0.26826 0.27508 0.28182 0.28920 0.29755 0.30909 0.31826 0.32293 0.32925 0.33876 0.34480 0.35450 0.36296 0.36936 0.37557 0.37672 0.39044 0.39276 0.39866 0.40633 0.40674 0.41030 0.42163 0.42789 0.43692 0.44553 0.45945 0.47394 0.48180 0.49048 0.50108 0.51348 0.55251 0.56160 0.57624 0.59337 0.60566 0.61673 0.61737 0.63791 0.63807 0.64804 0.66760 0.68886 0.70289 0.70717 0.72351 0.75181 0.77372 0.81644 0.82918 0.86558 0.87823 0.88800 0.91564 0.91977 0.92794 0.96147 0.98241 0.99273 1.00267 1.04319 1.05993 1.08337 1.11996 1.14664 1.17016 1.19513 1.26355 1.27779 1.30564 1.31260 1.33922 1.43249 1.48267 1.49055 5.13886 5.14523 5.25654 7.45455 22.29962 22.33216 22.47142 22.51061 22.53132 22.55690 22.61486 22.66247 22.67346 22.68898 22.77932 31.44461 31.52431 31.54493 191.70843 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S N N N C C C C C C C C C C C H H H H H H H H H H H 0.197941 -0.059239 -0.071387 -0.623999 0.549748 -0.873863 -0.361943 -0.400960 -0.137823 -0.219193 -0.219276 -0.239785 -0.305337 0.234838 -0.367712 0.271971 0.320081 0.260225 0.230401 0.224888 0.224924 0.227685 0.238758 0.243185 0.336169 0.319704 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S N N N C C C C C C C C C C C 0.197941 -0.059239 -0.071387 0.031875 0.549748 -0.281811 -0.101718 -0.170559 -0.137823 0.005694 0.005648 -0.012100 -0.066579 0.234838 -0.124526 0.00000 -6.74152658e-01 -2.96718246e-01 -7.08275790e-01 2.40552060e+02 -1.54967385e+01 1.41689365e+02 5.98518164e+00 5.80981460e+00 1.00443100e+02 -10.9463 -5.8363 -0.8994 -0.0010 0.0009 0.0016 15.8651 31.5381 36.8707 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 14.8808 31.3111 36.8307 103.9695 145.9868 149.7782 200.3674 215.0438 284.7495 345.9448 393.2615 403.1754 423.9065 429.0262 434.8716 472.3776 527.4506 546.4816 553.5570 615.6096 623.2809 630.1320 703.5961 724.3786 754.3331 774.4083 804.2533 849.9082 855.2490 881.7117 891.0254 927.1129 930.9152 943.4222 980.7703 989.4243 997.8209 1018.8963 1026.1370 1075.3046 1080.9155 1170.7639 1177.7211 1186.1637 1222.2388 1237.9470 1256.4691 1277.8334 1327.8658 1332.0653 1384.4801 1384.6865 1438.7702 1441.6666 1447.0013 1482.6636 1496.7505 1566.2884 1592.9724 1612.9484 1620.9525 3026.2441 3110.6561 3116.5002 3124.4043 3136.4992 3146.9206 3153.6906 3157.6239 3162.7847 3548.4112 3703.4738 5.7078 4.5539 4.6288 6.2261 5.6119 4.7445 6.6246 5.2207 4.3528 2.1154 5.9598 2.8317 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