Gaussian 09 GINC-KIMIK2028 CBGUSER 000260457 EM64L-G09RevD.01 19-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 305.6533999999998 0 1 AuxInfo=1/0/N:17,20,13,12,15,18,11,14,10,19,16,1,8,7,9,5,6,3,4,2/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,16.1,17.1,18.1,19.1/rA:28ClSO1O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;;;;s7;s5s6;s7;s2s10;s2;s10s12;;s14;s9s15;s14;s8s14;s1s16;s17s19;s11;s12;s13;s7;s15;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1106.inp" -scrdir="/scratch/" chk=000260457.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 000260457 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 35 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 2 5 6 7 7 7 8 9 10 10 11 12 12 13 14 14 14 15 15 16 17 17 18 19 20 19 3 4 11 12 9 9 8 10 24 18 16 11 13 21 13 22 23 15 17 18 16 25 19 20 26 27 20 28 1.7057 1.4436 1.4436 1.7361 1.7916 1.2231 1.2138 1.3645 1.4043 1.0247 1.3082 1.4836 1.3478 1.5064 1.0795 1.3325 1.0791 1.0828 1.399 1.4121 1.4741 1.4079 1.0987 1.4028 1.391 1.0964 1.1007 1.4037 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 3 3 3 4 4 11 8 8 10 7 5 5 6 7 7 11 2 2 10 2 2 13 10 10 12 15 15 17 14 14 16 9 9 15 14 14 20 8 8 14 1 1 16 17 17 19 2 2 2 2 2 2 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 11 12 11 12 12 10 24 24 18 6 16 16 11 13 13 10 21 21 13 22 22 12 23 23 17 18 18 16 25 25 15 19 19 20 26 26 14 27 27 16 20 20 19 28 28 119.2381 111.8324 108.9121 111.8337 108.9152 92.8022 117.9162 122.5674 119.5164 119.3447 124.7271 116.1355 119.1375 129.2737 117.2034 113.5229 110.822 122.8286 126.3494 110.3197 122.0448 127.6355 112.5333 120.8024 126.6643 119.3245 118.6075 122.068 120.4559 120.9923 118.5519 116.975 123.3568 119.6682 120.3766 119.656 119.9674 118.6613 126.0381 115.3005 122.1344 117.8991 119.9665 120.2083 120.1371 119.6545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3 3 4 4 12 12 3 3 4 4 11 11 10 24 8 8 24 24 7 7 5 5 6 6 7 7 13 13 7 7 11 11 2 2 22 22 17 17 18 18 15 15 18 18 15 15 17 17 14 14 25 25 9 9 15 15 14 14 26 26 1 1 16 16 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 11 11 11 11 11 11 12 12 12 12 12 12 8 8 10 10 10 10 18 18 16 16 16 16 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 10 21 10 21 10 21 13 22 13 22 13 22 18 18 11 13 11 13 14 27 15 19 15 19 2 21 2 21 12 23 12 23 10 23 10 23 16 25 16 25 20 26 20 26 8 27 8 27 9 19 9 19 1 20 1 20 19 28 19 28 17 28 17 28 -111.6643 68.3345 111.6705 -68.3307 0.0013 -179.9999 114.2256 -65.7728 -114.2308 65.7709 -0.0016 -179.9999 -179.9971 -0.0436 -0.0622 179.9519 179.9828 -0.003 -179.984 -0.0007 0.0035 -179.9967 179.9939 -0.0063 -179.987 0.0142 -0.0007 -179.9995 179.9876 -0.0136 -0.0005 179.9983 0.0014 -179.9974 179.9997 0.0009 -0.0008 179.9981 179.9988 -0.0024 0.0004 -179.9991 -179.9991 0.0014 179.9274 -0.0577 -0.0731 179.9418 -179.9996 0.0006 0.0015 -179.9983 0.0 -179.9998 179.9998 0.0 0.0001 -179.9993 179.9996 0.0001 179.9998 -0.0007 -0.0003 179.9991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53092 LenC2= 8051 LenP2D= 25565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.76D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00587 0.01087 0.01109 0.01293 0.01580 0.01634 0.01679 0.01732 0.01742 0.01753 0.01765 0.01835 0.01995 0.01996 0.02020 0.02045 0.02051 0.02072 0.02108 0.02138 0.02217 0.02907 0.08806 0.09816 0.10805 0.11320 0.12240 0.13283 0.15712 0.16000 0.16000 0.16000 0.16002 0.16007 0.16073 0.19349 0.22004 0.22250 0.22363 0.22622 0.23510 0.23581 0.24703 0.24923 0.25000 0.25022 0.25056 0.25373 0.28006 0.28971 0.31394 0.33589 0.33674 0.34086 0.34141 0.34372 0.35294 0.35714 0.35986 0.36109 0.36543 0.39986 0.42831 0.43369 0.43599 0.45039 0.45284 0.45474 0.46928 0.50700 0.52308 0.53111 0.56771 0.61640 0.65181 0.91086 0.96570 0.98850 RFO step: Lambda=-1.58344124D-05. 1 2 3 0.00185129 0.00000151 0.00000000 0.00000128 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.40582 3.08470 3.08470 3.54526 3.63822 2.44506 2.42624 2.59536 2.63279 1.94774 2.49366 2.82005 2.58201 2.82400 2.05120 2.55144 2.05754 2.07188 2.66899 2.69504 2.76836 2.67203 2.06876 2.68133 2.64762 2.06677 2.09293 2.67879 2.06652 2.07414 1.95168 1.92430 1.95168 1.92430 1.57384 2.09181 2.11299 2.07839 2.05930 2.16255 2.03829 2.08234 2.20743 2.04605 2.02970 1.90428 2.07428 2.30462 1.89177 2.06981 2.32161 2.02518 2.10991 2.14809 2.06867 2.08194 2.13257 2.11552 2.12226 2.04541 2.01985 2.17064 2.09269 2.10138 2.07923 2.10257 2.10583 2.13496 2.04240 2.18644 2.02081 2.07593 2.11217 2.10109 2.06992 -1.95427 1.18735 1.95424 -1.18733 -0.00001 -3.14158 1.97944 -1.16215 -1.97945 1.16215 -0.00001 3.14159 3.14145 0.00001 0.00004 3.14157 3.14148 -0.00018 -3.14069 -0.00033 -0.00097 3.14054 -3.14071 0.00080 3.14156 -0.00006 0.00003 -3.14159 -3.14157 0.00007 -0.00004 -3.14158 0.00003 3.14157 -3.14157 -0.00003 -0.00010 3.14156 3.14152 0.00000 0.00009 -3.14155 -3.14154 0.00000 3.14101 0.00058 -0.00055 -3.14098 3.14157 0.00006 -0.00008 3.14159 0.00006 -3.14151 3.14157 0.00000 -0.00003 3.14156 -3.14157 0.00002 -3.14158 0.00001 -0.00001 3.14158 0.00009 0.00062 0.00062 -0.00056 -0.00058 0.00061 0.00011 0.00030 -0.00046 0.00009 -0.00010 0.00135 0.00059 0.00026 0.00009 0.00059 0.00018 0.00014 0.00018 -0.00005 -0.00005 0.00048 -0.00025 0.00106 -0.00004 -0.00001 0.00011 0.00028 0.00005 0.00000 -0.00003 -0.00004 -0.00003 -0.00004 0.00019 0.00029 -0.00016 -0.00013 0.00016 -0.00124 0.00102 0.00022 -0.00004 0.00023 -0.00018 0.00011 -0.00011 0.00000 0.00019 -0.00017 -0.00002 -0.00030 0.00014 0.00016 0.00005 0.00004 -0.00009 0.00030 -0.00016 -0.00014 0.00004 0.00040 -0.00045 -0.00008 0.00002 0.00006 0.00017 -0.00016 -0.00001 0.00062 -0.00043 -0.00019 0.00038 -0.00016 -0.00022 -0.00003 -0.00003 0.00003 0.00003 0.00000 0.00000 0.00004 0.00004 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00009 0.00009 -0.00009 -0.00009 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 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 0.00120 -0.00086 -0.00087 0.00096 0.00099 0.00048 0.00046 0.00017 -0.00010 0.00009 0.00023 0.00183 0.00018 -0.00008 0.00003 0.00001 0.00005 0.00000 0.00011 -0.00002 -0.00040 0.00001 -0.00007 0.00012 -0.00021 0.00002 0.00009 0.00003 0.00006 -0.00046 0.00015 0.00032 0.00015 0.00033 -0.00045 0.00042 -0.00048 0.00006 0.00007 -0.00071 0.00110 -0.00039 -0.00012 0.00009 0.00002 0.00017 0.00081 -0.00098 0.00019 0.00067 -0.00086 0.00007 0.00015 -0.00022 -0.00003 0.00002 0.00001 0.00016 -0.00014 -0.00002 0.00043 -0.00027 -0.00017 -0.00014 0.00016 -0.00002 0.00027 -0.00037 0.00010 0.00070 -0.00060 -0.00010 0.00028 -0.00005 -0.00023 -0.00018 -0.00019 0.00019 0.00018 0.00000 -0.00001 0.00004 0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00004 0.00003 0.00003 0.00001 0.00001 -0.00027 0.00009 0.00060 0.00063 -0.00050 -0.00048 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00005 0.00001 0.00004 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 0.00017 -0.00017 0.00016 -0.00018 -0.00002 -0.00005 0.00002 -0.00001 0.00001 0.00000 0.00004 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00172 0.00208 0.00208 -0.00299 -0.00337 -0.00023 -0.00065 0.00020 -0.00068 0.00003 -0.00050 0.00014 0.00058 0.00087 0.00016 0.00081 0.00035 0.00034 0.00017 -0.00007 0.00050 0.00096 -0.00053 0.00152 0.00025 -0.00005 0.00012 0.00046 0.00001 0.00057 -0.00021 -0.00060 -0.00020 -0.00061 0.00111 0.00039 0.00015 -0.00054 0.00036 -0.00291 0.00196 0.00095 -0.00007 0.00050 -0.00043 -0.00003 -0.00188 0.00191 0.00030 -0.00192 0.00162 -0.00095 0.00015 0.00080 0.00005 0.00020 -0.00024 0.00078 -0.00032 -0.00046 -0.00001 0.00099 -0.00098 -0.00037 -0.00006 0.00042 0.00019 -0.00012 -0.00007 0.00037 -0.00014 -0.00023 0.00075 -0.00038 -0.00038 0.00019 0.00021 -0.00023 -0.00021 -0.00001 0.00000 0.00014 0.00013 -0.00011 -0.00013 0.00002 0.00000 0.00018 0.00003 -0.00011 -0.00004 0.00004 0.00012 -0.00115 0.00039 0.00129 0.00134 -0.00133 -0.00128 0.00008 0.00006 0.00001 -0.00001 -0.00006 -0.00007 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00008 0.00004 0.00008 0.00003 -0.00007 0.00001 -0.00006 0.00002 0.00077 -0.00068 0.00077 -0.00069 0.00001 -0.00004 0.00005 0.00000 -0.00003 -0.00006 0.00002 -0.00001 0.00002 0.00005 -0.00006 -0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00052 0.00121 0.00121 -0.00203 -0.00238 0.00025 -0.00020 0.00036 -0.00078 0.00012 -0.00027 0.00196 0.00077 0.00079 0.00018 0.00082 0.00039 0.00033 0.00028 -0.00009 0.00010 0.00097 -0.00060 0.00164 0.00004 -0.00004 0.00021 0.00049 0.00007 0.00011 -0.00006 -0.00028 -0.00005 -0.00028 0.00066 0.00081 -0.00033 -0.00048 0.00043 -0.00362 0.00307 0.00056 -0.00019 0.00059 -0.00041 0.00014 -0.00107 0.00093 0.00049 -0.00125 0.00076 -0.00088 0.00030 0.00057 0.00001 0.00022 -0.00023 0.00094 -0.00046 -0.00048 0.00043 0.00072 -0.00115 -0.00051 0.00011 0.00041 0.00046 -0.00049 0.00003 0.00107 -0.00074 -0.00033 0.00104 -0.00043 -0.00061 0.00001 0.00002 -0.00004 -0.00003 -0.00001 0.00000 0.00018 0.00017 -0.00014 -0.00015 0.00002 0.00001 0.00020 0.00007 -0.00008 0.00000 0.00005 0.00012 -0.00142 0.00048 0.00189 0.00197 -0.00183 -0.00175 0.00007 0.00006 0.00000 -0.00001 -0.00004 -0.00008 0.00003 -0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00013 0.00004 0.00011 0.00003 -0.00010 -0.00002 -0.00008 0.00000 0.00095 -0.00085 0.00093 -0.00087 -0.00002 -0.00009 0.00007 -0.00001 -0.00002 -0.00006 0.00006 0.00002 0.00003 0.00004 -0.00006 -0.00004 -0.00002 -0.00004 0.00002 0.00000 3.40530 3.08591 3.08591 3.54324 3.63584 2.44531 2.42604 2.59573 2.63200 1.94787 2.49339 2.82202 2.58278 2.82480 2.05138 2.55226 2.05793 2.07221 2.66927 2.69495 2.76846 2.67300 2.06816 2.68297 2.64766 2.06674 2.09314 2.67928 2.06659 2.07425 1.95163 1.92402 1.95162 1.92402 1.57450 2.09262 2.11266 2.07791 2.05973 2.15893 2.04136 2.08290 2.20725 2.04665 2.02929 1.90442 2.07321 2.30555 1.89226 2.06855 2.32237 2.02431 2.11021 2.14866 2.06869 2.08216 2.13234 2.11646 2.12180 2.04493 2.02028 2.17136 2.09154 2.10087 2.07934 2.10298 2.10628 2.13447 2.04243 2.18752 2.02007 2.07560 2.11321 2.10067 2.06931 -1.95425 1.18737 1.95420 -1.18736 -0.00002 -3.14158 1.97962 -1.16198 -1.97958 1.16200 0.00002 -3.14159 -3.14154 0.00008 -0.00004 3.14156 3.14153 -0.00006 3.14107 0.00015 0.00092 -3.14067 3.14065 -0.00095 -3.14156 -0.00001 0.00002 3.14158 3.14157 -0.00001 -0.00001 -3.14159 -0.00001 3.14157 -3.14159 -0.00001 0.00003 -3.14158 -3.14155 0.00002 -0.00001 -3.14157 3.14157 0.00001 -3.14123 -0.00028 0.00037 3.14133 3.14156 -0.00003 -0.00001 3.14158 0.00004 -3.14157 -3.14156 0.00002 0.00000 -3.14158 3.14155 -0.00003 3.14158 -0.00003 0.00000 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001348 0.000280 0.009555 0.001851 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.222587e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 2 5 6 7 7 7 8 9 10 10 11 12 12 13 14 14 14 15 15 16 17 17 18 19 20 19 3 4 11 12 9 9 8 10 24 18 16 11 13 21 13 22 23 15 17 18 16 25 19 20 26 27 20 28 1.8023 1.6324 1.6324 1.8761 1.9253 1.2939 1.2839 1.3734 1.3932 1.0307 1.3196 1.4923 1.3663 1.4944 1.0854 1.3502 1.0888 1.0964 1.4124 1.4262 1.465 1.414 1.0947 1.4189 1.4011 1.0937 1.1075 1.4176 1.0936 -DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0013|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0011|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 3 3 3 4 4 11 8 8 10 7 5 5 6 7 7 11 2 2 10 2 2 13 10 10 12 15 15 17 14 14 16 9 9 15 14 14 20 8 8 14 1 1 16 17 17 19 2 2 2 2 2 2 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 11 12 11 12 12 10 24 24 18 6 16 16 11 13 13 10 21 21 13 22 22 12 23 23 17 18 18 16 25 25 15 19 19 20 26 26 14 27 27 16 20 20 19 28 28 118.8395 111.8231 110.2542 111.8228 110.254 90.1746 119.8521 121.0652 119.0828 117.9891 123.9051 116.7857 119.3092 126.4766 117.2302 116.2932 109.1073 118.8478 132.045 108.3906 118.5911 133.0183 116.0344 120.8891 123.0765 118.5263 119.2866 122.1871 121.2103 121.5966 117.1931 115.7289 124.3686 119.9025 120.4003 119.1311 120.4686 120.655 122.324 117.021 125.274 115.784 118.942 121.0186 120.3839 118.5975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0012|-DE/DX = 0.001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3 3 4 4 12 12 3 3 4 4 11 11 10 24 8 8 24 24 7 7 5 5 6 6 7 7 13 13 7 7 11 11 2 2 22 22 17 17 18 18 15 15 18 18 15 15 17 17 14 14 25 25 9 9 15 15 14 14 26 26 1 1 16 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 11 11 11 11 11 11 12 12 12 12 12 12 8 8 10 10 10 10 18 18 16 16 16 16 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 10 21 10 21 10 21 13 22 13 22 13 22 18 18 11 13 11 13 14 27 15 19 15 19 2 21 2 21 12 23 12 23 10 23 10 23 16 25 16 25 20 26 20 26 8 27 8 27 9 19 9 19 1 20 1 20 19 28 19 28 17 28 17 -111.9713 68.03 111.9698 -68.0289 -0.0006 -179.9993 113.4134 -66.5865 -113.414 66.5861 -0.0005 -180.0004 -180.0084 0.0007 0.0023 179.9986 179.9934 -0.0103 180.0516 -0.0187 -0.0556 -180.0602 180.0507 0.0461 -180.0021 -0.0036 0.0015 180.0 180.0012 0.004 -0.0021 -179.9993 0.0014 179.9986 -179.9986 -0.0015 -0.0058 -180.0021 -180.0039 -0.0003 0.0049 -179.9978 180.0031 0.0003 -180.0337 0.033 -0.0318 180.0349 179.999 0.0034 -0.0045 179.9998 0.0033 -179.9953 -180.0015 -0.0001 -0.0018 -180.0019 180.001 0.0009 180.0006 0.0007 -0.0007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.6533999999998 AuxInfo=1/0/N:17,20,13,12,15,18,11,14,10,19,16,1,8,7,9,5,6,3,4,2/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,16.1,17.1,18.1,19.1/rA:28ClSO1O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;;;;s7;s5s6;s7;s2s10;s2;s10s12;;s14;s9s15;s14;s8s14;s1s16;s17s19;s11;s12;s13;s7;s15;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.547670 0.000000 11.010098 1.443616 0.000000 11.010917 1.443607 2.490755 0.000000 4.354043 10.804573 11.473762 11.473042 0.000000 2.709234 11.551582 12.133677 12.133500 2.158821 0.000000 8.075030 3.935441 4.802855 4.802789 7.187598 8.334464 0.000000 6.726662 4.598566 5.371484 5.371882 6.213989 7.145023 1.364453 0.000000 3.132565 10.605893 11.227489 11.227168 1.223087 1.213752 7.238796 6.106952 0.000000 8.971765 2.548307 3.493254 3.493313 8.509336 9.517346 1.404336 2.372362 8.470452 0.000000 8.896801 1.736081 2.638581 2.638593 9.083842 9.819127 2.486940 2.900857 8.869899 1.347757 0.000000 11.267584 1.791556 2.640122 2.640165 10.822335 11.879848 3.635884 4.735108 10.826116 2.362880 2.554948 0.000000 10.427923 2.577435 3.498176 3.498252 9.638287 10.817702 2.485071 3.733900 9.723357 1.506396 2.388783 1.332491 0.000000 4.516288 6.841446 7.506364 7.506850 4.064589 4.758995 3.656193 2.394606 3.765031 4.764644 5.105699 7.127313 6.111095 0.000000 4.019738 8.194733 8.862305 8.862247 2.665584 3.566512 4.777860 3.650552 2.465373 6.007517 6.463206 8.361270 7.262929 1.399007 0.000000 2.724465 9.226071 9.832606 9.832714 2.301221 2.329768 6.055289 4.829486 1.483598 7.200749 7.492248 9.563542 8.529362 2.436398 1.407874 0.000000 3.970081 6.661940 7.226932 7.228236 4.914258 5.023323 4.215767 2.851703 4.286438 5.008184 4.968334 7.298010 6.479677 1.412139 2.426205 2.804280 0.000000 5.990294 5.898081 6.649494 6.649776 4.941468 6.030864 2.307063 1.308179 4.932455 3.572395 4.208601 5.908492 4.792128 1.474102 2.470843 3.772588 2.525371 0.000000 1.705690 9.084035 9.611781 9.612491 3.599514 2.848104 6.397901 5.062457 2.541190 7.353461 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6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74384 1.22401 0.97487 1.00890 1.09934 0.91295 1.79126 1.79608 1.80125 0.22736 0.22721 0.22738 0.78734 0.84660 0.90479 0.64573 0.74619 0.92786 0.74090 1.22759 0.97446 1.00700 1.15186 0.42923 1.80016 1.79987 1.80089 0.20816 0.20834 0.20722 0.75591 0.74864 0.76110 0.47309 0.45808 0.24477 1.13255 0.85905 0.95890 1.01784 1.20845 1.17665 1.02016 0.44908 0.42975 0.30529 1.13255 0.85905 0.95890 1.01785 1.20838 1.17727 1.01961 0.44903 0.43026 0.30481 1.13260 0.85894 0.98136 0.90872 1.37613 0.92231 1.05270 0.43071 0.16607 0.35830 1.13262 0.85888 0.98515 0.90742 1.05075 1.26202 1.03423 0.23242 0.34215 0.34797 1.15912 0.83111 0.82754 0.74687 0.93097 0.96743 1.20390 0.11638 0.17828 0.45883 1.15982 0.83015 0.89786 0.75632 0.89118 1.12917 0.87058 -0.05924 0.22883 0.26847 1.15948 0.83053 0.89998 0.55718 1.01170 0.98453 0.99086 0.15406 0.09012 0.29370 1.17439 0.81424 0.77201 0.23766 0.83786 0.93456 0.80417 -0.09165 -0.21821 0.20219 1.17407 0.81419 0.73588 0.63647 0.87297 0.94646 0.90900 0.11261 0.10662 0.25053 1.17433 0.81402 0.76111 0.59477 0.98205 0.87361 0.79254 0.13660 0.02504 0.22450 1.17438 0.81412 0.75869 0.50355 0.90635 0.94637 0.76883 0.03394 0.12747 0.23594 1.17434 0.81396 0.75985 0.39693 0.91648 0.92085 0.78477 -0.20390 -0.30492 0.21240 1.17434 0.81394 0.75088 0.60343 0.91717 0.96345 0.74826 0.13398 0.19935 0.22187 1.17430 0.81389 0.76116 0.32770 0.82906 0.90665 0.86416 -0.07095 -0.30222 0.20998 1.17438 0.81397 0.75739 0.56816 0.96256 0.92142 0.73068 0.15651 0.08377 0.20622 1.17432 0.81413 0.76353 0.52051 0.88138 0.93897 0.79618 0.04411 0.23447 0.23039 1.17434 0.81390 0.74998 0.66821 0.88256 0.90463 0.82188 0.08173 0.03054 0.24724 1.17436 0.81403 0.75407 0.51584 0.90135 0.95861 0.76844 -0.08261 0.15908 0.22142 0.50114 0.17996 0.50545 0.19622 0.51358 0.22419 0.49321 0.21483 0.50361 0.21220 0.50912 0.21368 0.51413 0.25506 0.50961 0.22313 -0.0816 5.0975 0.0140 5.0982 -192.1973 -118.6557 -138.2263 -39.6702 -0.0417 0.0349 -42.5042 31.0374 11.4668 -39.6702 -0.0417 0.0349 -14.8065 84.2928 -0.0030 -0.3675 156.2417 0.3824 67.9769 35.0193 0.0268 -0.0984 -16648.3098 -1393.8702 -253.4156 -1169.4179 -0.6712 -51.6364 -0.1682 0.4500 -0.5246 -2771.1423 -2638.1257 -316.5947 0.3889 0.2519 3.3877 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.6533999999998 AuxInfo=1/0/N:17,20,13,12,15,18,11,14,10,19,16,1,8,7,9,5,6,3,4,2/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,16.1,17.1,18.1,19.1/rA:28ClSO1O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;;;;s7;s5s6;s7;s2s10;s2;s10s12;;s14;s9s15;s14;s8s14;s1s16;s17s19;s11;s12;s13;s7;s15;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.916525 0.000000 11.469061 1.632354 0.000000 11.467908 1.632351 2.810642 0.000000 4.603002 10.971986 11.758997 11.757847 0.000000 2.880715 11.859286 12.550086 12.548760 2.275047 0.000000 8.226611 4.032152 5.029086 5.029089 7.165185 8.420221 0.000000 6.877736 4.724927 5.614633 5.614640 6.247116 7.260460 1.373407 0.000000 3.310801 10.814800 11.548196 11.547228 1.293871 1.283909 7.242117 6.144369 0.000000 9.180312 2.657950 3.743383 3.743363 8.511243 9.648144 1.393211 2.394194 8.510652 0.000000 9.113664 1.876072 2.908794 2.908786 9.127824 9.983487 2.463997 2.890604 8.941600 1.366341 0.000000 11.559496 1.925265 2.923551 2.923545 10.823221 12.049982 3.665378 4.806783 10.894909 2.413987 2.692267 0.000000 10.602782 2.677647 3.748469 3.748469 9.556981 10.884427 2.465680 3.737812 9.697721 1.494398 2.430855 1.350165 0.000000 4.651474 7.032371 7.807141 7.806686 4.102978 4.851412 3.669551 2.420474 3.784030 4.814648 5.158116 7.226538 6.121225 0.000000 4.158019 8.384125 9.163029 9.162382 2.691841 3.634052 4.790555 3.688384 2.461368 6.049285 6.518048 8.435886 7.252535 1.412368 0.000000 2.866190 9.461445 10.175799 10.174933 2.375158 2.398174 6.086029 4.880884 1.492306 7.274096 7.585538 9.683425 8.550470 2.462474 1.413975 0.000000 4.064396 6.926445 7.591670 7.591081 4.980116 5.118359 4.271537 2.898351 4.315642 5.124775 5.085804 7.495393 6.568504 1.426153 2.439787 2.826477 0.000000 6.116397 6.029440 6.896281 6.896229 4.950089 6.111974 2.308382 1.319589 4.939081 3.584624 4.208307 5.956113 4.772659 1.464954 2.482971 3.791388 2.530974 0.000000 1.802282 9.379661 10.008320 10.007365 3.699311 2.922253 6.464236 5.134446 2.575050 7.479793 7.534372 9.880883 8.871543 2.853278 2.452134 1.418896 2.453435 4.317909 0.000000 2.735009 8.182195 8.772558 8.771718 4.815490 4.333779 5.670508 4.297933 3.846935 6.509393 6.380752 8.860699 7.963022 2.453394 2.809825 2.443237 1.401061 3.807105 1.417552 0.000000 8.360263 2.581257 3.340943 3.340927 8.867059 9.488975 2.938385 2.844096 8.533247 2.243120 1.085450 3.749476 3.492294 4.784632 6.191259 7.110610 4.435312 4.118815 6.879788 5.631804 0.000000 12.645210 2.626493 3.341304 3.341295 11.796043 13.088025 4.674853 5.867000 11.916956 3.482952 3.746094 1.088802 2.239259 8.282455 9.463479 10.732957 8.581624 6.980518 10.960058 9.948908 4.778259 0.000000 10.925774 3.751188 4.742325 4.742311 9.401759 10.920188 2.711167 4.082686 9.688043 2.262207 3.432181 2.154251 1.096391 6.320382 7.300395 8.663266 6.980665 4.885493 9.150896 8.380611 4.449433 2.694138 0.000000 8.652225 4.721744 5.720750 5.720693 7.010017 8.505783 1.030701 2.099880 7.270957 2.097466 3.364933 3.948163 2.613285 4.003291 4.894261 6.272445 4.872393 2.540290 6.856374 6.240400 3.947846 4.833442 2.417167 0.000000 5.012935 8.753089 9.578913 9.578343 2.258766 3.869841 4.906942 4.039387 2.588759 6.258732 6.929969 8.564561 7.302628 2.193955 1.094741 2.147690 3.448082 2.724529 3.424819 3.903871 6.759877 9.541029 7.185322 4.777649 0.000000 4.904149 6.012490 6.642297 6.641883 6.040585 6.197309 3.901340 2.586996 5.408866 4.494119 4.226773 6.772491 5.981734 2.179148 3.428782 3.920156 1.093689 2.753664 3.445295 2.170969 3.462361 7.860477 6.539542 4.684002 4.355380 0.000000 6.697788 6.569068 7.475696 7.475488 4.680805 6.213304 2.571286 2.128584 4.959873 3.961930 4.854593 6.174383 4.884302 2.201581 2.670306 4.082705 3.500412 1.107531 4.906128 4.654476 4.960880 7.123057 4.745349 2.335284 2.442365 3.846403 0.000000 2.804369 8.373501 8.872100 8.871200 5.797032 5.013056 6.334298 4.972426 4.733736 7.002723 6.666944 9.265408 8.489020 3.447325 3.903331 3.428191 2.169959 4.697330 2.165482 1.093556 5.792251 10.351306 9.015019 7.011465 4.997200 2.508744 5.625614 0.000000 0.7705162 0.0805411 0.0742731 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= 215 215 215 216 216 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 10440 NPrTT= 53092 LenC2= 7968 LenP2D= 25154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.33D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 212 212 212 213 213 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1744.86512406359 -1743.91556909113 0.949554972451 -1743.20616540787 0.709403683265 -1743.71560421823 -0.509438810358 -1744.88157964622 -1.165975427990 -1745.40077596681 -0.519196320595 -1745.50820353263 -0.107427565822 -1745.52851960831 -0.020316075679 -1745.54082517739 -0.012305569077 -1745.54840377120 -0.007578593809 -1745.54937204322 -0.000968272020 -1745.54945148578 -0.000079442565 -1745.54947433847 -0.000022852689 -1745.54947751705 -0.000003178575 -1745.54948028482 -0.000002767773 -1745.54964048374 -0.000160198917 -1745.54964022100 0.000000262734 -1745.54964047512 -0.000000254114 -1745.54964070863 -0.000000233513 -1745.54964082824 -0.000000119604 -1745.54964084262 -0.000000014385 -1745.54964084332 -0.000000000695 -1745.54964084341 -0.000000000100 -1745.54964084343 -0.000000000016 -1745.54964084 24 1.741829344828e+03 -7.413817519025e+03 2.275534996636e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777320. IVT= 182862 IEndB= 182862 NGot= 939524096 MDV= 574071329 LenX= 574071329 LenY= 574017064 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.20974459e-02 2.00550833e+00 5.50554400e-03 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 17 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.034258055 -0.039670145 -0.000031593 0.074733444 0.107333916 0.000194139 -0.063239918 -0.082269131 0.171201516 -0.063295075 -0.081660269 -0.171482991 -0.005825338 0.095437993 0.000015729 0.085190352 -0.049301715 -0.000068396 -0.016695589 -0.013464374 0.000022439 -0.002326406 -0.000100244 -0.000016736 -0.063646742 -0.027268183 0.000052552 0.006003787 0.033464307 0.000033242 0.057204595 -0.005052182 -0.000009108 -0.020466395 0.037316379 0.000069370 0.025085425 0.001515678 -0.000006851 -0.012491828 0.010525815 0.000024232 0.006883436 0.008522675 0.000004728 -0.014539221 0.003295999 0.000002383 -0.009329151 -0.008640421 0.000000652 0.015285846 -0.008816235 -0.000025397 -0.015263435 0.015901861 0.000012600 -0.007044621 -0.005767958 0.000001124 -0.000156722 -0.005907541 -0.000013865 -0.008111413 -0.001427963 -0.000000193 -0.001777130 0.008287884 0.000014960 0.000597087 0.003940192 0.000001530 0.001151319 -0.003074675 0.000000154 0.001163347 0.002214801 0.000001377 -0.004881997 0.004622109 0.000001939 0.001534287 0.000041426 0.000000464 0.171482991 0.039776856 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1745.64267047413 -1745.64274062847 -0.000070154340 -1745.64269148256 0.000049145913 -1745.64275918707 -0.000067704515 -1745.64277248418 -0.000013297107 -1745.64291423898 -0.000141754802 -1745.64291223515 0.000002003835 -1745.64291446937 -0.000002234221 -1745.64291429081 0.000000178556 -1745.64291467138 -0.000000380573 -1745.64291469450 -0.000000023113 -1745.64291469533 -0.000000000832 -1745.64291469532 0.000000000007 -1745.64291469544 -0.000000000117 -1745.64291469543 0.000000000006 -1745.64291470 15 1.739475663070e+03 -7.310014316234e+03 2.225434251770e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777320. IVT= 182862 IEndB= 182862 NGot= 939524096 MDV= 574071329 LenX= 574071329 LenY= 574017064 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.738400 -88.301627 -18.818628 -18.815481 -18.767383 -18.767381 -14.231120 -14.117378 -14.090926 -10.019426 -10.014314 -10.008931 -9.988437 -9.981231 -9.975910 -9.973558 -9.964704 -9.962250 -9.960557 -9.953488 -9.217208 -7.893723 -7.043611 -7.029601 -7.027809 -5.913121 -5.912084 -5.910869 -1.129230 -0.996213 -0.973405 -0.973092 -0.877228 -0.864772 -0.854085 -0.813115 -0.796313 -0.766996 -0.730514 -0.714925 -0.678437 -0.663531 -0.637880 -0.600819 -0.589701 -0.567777 -0.551579 -0.528044 -0.524218 -0.505263 -0.487936 -0.479096 -0.472562 -0.461144 -0.446508 -0.443480 -0.437397 -0.430202 -0.427849 -0.425457 -0.408153 -0.407531 -0.394266 -0.382188 -0.368372 -0.359218 -0.331966 -0.305311 -0.295599 -0.286901 -0.286137 -0.282434 -0.270741 -0.266668 -0.251945 -0.248203 -0.244082 -0.243207 -0.237932 -0.219164 -0.156345 -0.139576 -0.111451 -0.080602 -0.077905 -0.052732 -0.048553 -0.041320 -0.010201 -0.006667 0.010557 0.041372 0.044001 0.053065 0.058108 0.066113 0.084172 0.094773 0.099720 0.113302 0.124185 0.131579 0.139306 0.159057 0.164342 0.177388 0.189492 0.199557 0.205792 0.206666 0.217546 0.238932 0.247710 0.254194 0.255876 0.256447 0.273859 0.285292 0.285316 0.290620 0.297253 0.300617 0.312843 0.317459 0.318155 0.330180 0.340019 0.340291 0.345536 0.350270 0.356145 0.358083 0.374846 0.376875 0.380215 0.388977 0.394907 0.402843 0.420154 0.456025 0.463197 0.475812 0.478441 0.484359 0.486853 0.511495 0.512835 0.518732 0.524600 0.552988 0.557989 0.569348 0.569493 0.586257 0.600255 0.606484 0.613738 0.625974 0.641604 0.651184 0.667688 0.671692 0.682540 0.683891 0.694807 0.696602 0.719485 0.719732 0.741016 0.745681 0.765997 0.773873 0.789830 0.805085 0.830675 0.861260 0.870264 0.877760 0.889789 0.905665 0.933318 0.946924 0.952394 0.963144 0.974107 1.015686 1.045153 1.066533 1.092054 1.101401 1.125049 1.147146 1.188872 1.212541 1.262757 1.287440 1.307655 1.344757 1.375894 1.402279 1.437521 1.501556 1.552088 1.727768 5.041822 5.083877 5.117169 5.844575 5.877984 5.904416 7.325227 8.817050 22.212861 22.253373 22.455367 22.472392 22.523929 22.560657 22.602262 22.614437 22.639290 22.662702 22.728819 31.321029 31.403217 31.497958 41.390123 41.421220 41.434242 41.537494 191.558288 217.722564 137.016807 121.098170 29.116445 29.116706 29.119321 29.119709 22.046971 22.045236 22.046452 15.956306 15.957076 15.954387 15.953734 15.955021 15.954089 15.954279 15.952901 15.954221 15.954198 15.953370 21.398394 18.405777 20.478554 20.497387 20.499142 17.469559 17.472394 17.476123 2.499577 2.032576 2.576000 2.815154 2.864920 1.764813 1.886680 2.107032 2.125681 1.855624 1.966437 1.738464 2.133190 2.135014 1.964886 1.513886 1.595462 1.912447 1.932550 1.463897 1.766835 1.746955 1.692987 1.732618 1.892635 1.677448 1.567564 2.146767 1.346202 1.707749 1.535739 1.896632 2.203528 1.635981 1.314860 1.735494 1.495620 1.434111 1.579589 2.357111 1.638241 1.848900 1.620153 2.125772 2.433131 1.607568 2.217343 2.681658 2.050135 2.115586 2.274428 1.851471 2.415383 1.641136 1.804733 1.644464 3.325527 2.745761 2.589419 1.866787 2.371225 1.774695 1.586203 2.512429 2.967064 2.603312 1.814044 1.334439 1.580611 1.523960 1.483758 1.831088 1.885235 1.599556 1.871354 2.464174 1.545233 1.525405 1.491705 1.555577 1.808442 1.728452 1.356026 1.338192 1.436520 1.531140 1.394275 1.587719 1.665956 1.391084 2.166238 1.743888 1.394198 1.745672 1.743001 1.567388 1.948872 1.852142 1.505392 1.769972 1.538810 2.042010 2.032414 1.981116 1.551569 2.329297 2.514095 1.569059 2.216589 2.841705 2.660099 2.222706 1.567412 2.655809 2.446847 2.559851 2.575348 2.410758 2.242799 2.204549 2.425958 2.007646 2.629581 2.238049 3.121786 2.460182 2.464815 2.656898 2.607162 2.577723 2.588611 2.736555 2.307907 2.443064 2.781553 2.921560 2.604335 2.710058 2.336455 2.566968 2.888674 2.588929 2.609442 2.570839 2.410017 2.452005 2.629777 2.699656 2.846495 2.692546 2.767696 2.883979 2.977674 3.001821 3.005649 2.994943 3.045202 2.798876 2.840514 3.083707 2.805439 2.656780 3.177818 3.000665 2.980899 2.725446 2.846365 2.799527 4.933349 3.862655 3.828490 3.082251 4.853620 4.145467 4.660651 5.364857 13.879071 13.891204 13.803092 16.516012 16.578847 16.506558 29.716209 34.880118 57.411532 57.404657 57.392687 57.412062 57.405660 57.404307 57.407563 57.394638 57.392322 57.398446 57.382743 80.066667 80.093829 80.043907 105.859867 105.857684 105.851632 105.838672 495.323034 561.973328 1.739475663070D+03 PT2105.100S 2018-02-19T16:38:52.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl S O O O O N N N C C C C C C C C C C C H H H H H H H H 0.107036 1.002718 -0.557727 -0.557715 -0.187834 -0.153599 -0.420438 0.026866 0.027873 0.532785 -0.558813 -0.378558 -0.269654 0.529252 -0.526681 0.486269 -0.375063 -0.397991 -0.374995 -0.184605 0.318906 0.298330 0.262228 0.291957 0.284190 0.277200 0.230808 0.267256 0.00000 -18.76738 -14.23112 -14.11738 -14.09093 -10.01943 -10.01431 -10.00893 -9.98844 -9.98123 -9.97591 -9.97356 -9.96470 -9.96225 -9.96056 -9.95349 -9.21721 -7.89372 -7.04361 -7.02960 -7.02781 -5.91312 -5.91208 -5.91087 -1.12923 -0.99621 -0.97341 -0.97309 -0.87723 -0.86477 -0.85408 -0.81312 -0.79631 -0.76700 -0.73051 -0.71493 -0.67844 -0.66353 -0.63788 -0.60082 -0.58970 -0.56778 -0.55158 -0.52804 -0.52422 -0.50526 -0.48794 -0.47910 -0.47256 -0.46114 -0.44651 -0.44348 -0.43740 -0.43020 -0.42785 -0.42546 -0.40815 -0.40753 -0.39427 -0.38219 -0.36837 -0.35922 -0.33197 -0.30531 -0.29560 -0.28690 -0.28614 -0.28243 -0.27074 -0.26667 -0.25195 -0.24820 -0.24408 -0.24321 -0.23793 -0.21916 -0.15635 -0.13958 -0.11145 -0.08060 -0.07790 -0.05273 -0.04855 -0.04132 -0.01020 -0.00667 0.01056 0.04137 0.04400 0.05307 0.05811 0.06611 0.08417 0.09477 0.09972 0.11330 0.12418 0.13158 0.13931 0.15906 0.16434 0.17739 0.18949 0.19956 0.20579 0.20667 0.21755 0.23893 0.24771 0.25419 0.25588 0.25645 0.27386 0.28529 0.28532 0.29062 0.29725 0.30062 0.31284 0.31746 0.31815 0.33018 0.34002 0.34029 0.34554 0.35027 0.35615 0.35808 0.37485 0.37688 0.38022 0.38898 0.39491 0.40284 0.42015 0.45603 0.46320 0.47581 0.47844 0.48436 0.48685 0.51149 0.51283 0.51873 0.52460 0.55299 0.55799 0.56935 0.56949 0.58626 0.60026 0.60648 0.61374 0.62597 0.64160 0.65118 0.66769 0.67169 0.68254 0.68389 0.69481 0.69660 0.71949 0.71973 0.74102 0.74568 0.76600 0.77387 0.78983 0.80508 0.83067 0.86126 0.87026 0.87776 0.88979 0.90567 0.93332 0.94692 0.95239 0.96314 0.97411 1.01569 1.04515 1.06653 1.09205 1.10140 1.12505 1.14715 1.18887 1.21254 1.26276 1.28744 1.30766 1.34476 1.37589 1.40228 1.43752 1.50156 1.55209 1.72777 5.04182 5.08388 5.11717 5.84457 5.87798 5.90442 7.32523 8.81705 22.21286 22.25337 22.45537 22.47239 22.52393 22.56066 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74386 1.22397 0.97519 1.00931 1.10140 0.91585 1.79057 1.79464 1.80168 0.22788 0.22764 0.22761 0.77257 0.82402 0.90706 0.68709 0.76311 0.94568 0.74102 1.22740 0.97730 1.00597 1.13734 0.61508 1.79752 1.79728 1.79689 0.20932 0.20940 0.20777 0.70477 0.70079 0.71235 0.50578 0.49913 0.29934 1.13291 0.85889 0.98154 1.02007 1.18948 1.15809 0.89987 0.48600 0.47057 0.33193 1.13291 0.85889 0.98154 1.02007 1.18961 1.15856 0.89926 0.48607 0.47083 0.33160 1.13276 0.85882 0.99098 0.93145 1.36577 0.87430 1.04670 0.44674 0.18563 0.37487 1.13279 0.85877 0.99535 0.93114 0.98902 1.26598 1.02441 0.23604 0.37701 0.36074 1.15913 0.83110 0.82836 0.74516 0.93428 0.96258 1.20245 0.11309 0.18366 0.45615 1.15986 0.83014 0.89824 0.77184 0.88680 1.12107 0.86707 -0.04899 0.22706 0.26818 1.15966 0.83048 0.89427 0.64483 0.98142 0.95975 0.96752 0.13686 0.09545 0.31181 1.17438 0.81426 0.77326 0.22158 0.83659 0.93193 0.81361 -0.08277 -0.23107 0.20045 1.17430 0.81420 0.73456 0.69892 0.79020 0.93928 0.88905 0.09949 0.10524 0.27056 1.17452 0.81404 0.76049 0.65005 0.97261 0.79591 0.78175 0.11270 0.05247 0.23576 1.17439 0.81415 0.75913 0.49927 0.90685 0.93436 0.77286 0.01663 0.12450 0.23939 1.17435 0.81397 0.75933 0.40768 0.91232 0.91790 0.78216 -0.19613 -0.30497 0.21324 1.17435 0.81394 0.75171 0.61151 0.90830 0.96634 0.74599 0.12932 0.19566 0.22282 1.17436 0.81393 0.76169 0.35596 0.82820 0.89038 0.85917 -0.10239 -0.30128 0.21197 1.17440 0.81398 0.75799 0.57492 0.95824 0.91688 0.72787 0.15595 0.09053 0.20846 1.17433 0.81413 0.76365 0.52366 0.87919 0.93396 0.79640 0.03655 0.22986 0.23281 1.17447 0.81393 0.74364 0.71749 0.84636 0.88195 0.80960 0.07802 0.00683 0.24251 1.17439 0.81405 0.75562 0.52511 0.89456 0.95848 0.76254 -0.09466 0.16045 0.22529 0.49803 0.19605 0.49966 0.20938 0.50643 0.23657 0.49148 0.21842 0.50345 0.20678 0.50968 0.21055 0.51226 0.26455 0.50898 0.22088 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl S O O O O N N N C C C C C C C C C C C H H H H H H H H 0.060881 0.855542 -0.529336 -0.529338 -0.208035 -0.171247 -0.415958 0.018742 0.017951 0.547773 -0.515787 -0.350302 -0.241538 0.520139 -0.519937 0.508015 -0.379222 -0.384537 -0.314815 -0.175841 0.305928 0.290954 0.256998 0.290100 0.289771 0.279768 0.223192 0.270138 0.00000 6.70201154e-02 2.03830919e+00 3.45048293e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1703 5.1809 0.0088 5.1837 -201.7933 -119.2725 -139.7320 -44.1117 -0.0136 0.0283 -48.1940 34.3268 13.8673 -44.1117 -0.0136 0.0283 29.4762 80.0045 -0.0802 -1.2851 172.7576 0.1903 73.4289 35.3411 -0.0143 -0.0545 -17941.0722 -1471.2344 -285.9019 -1419.9775 1.1441 -82.6024 -0.4557 1.2327 -0.7348 -2912.8431 -2811.6970 -335.1361 0.1685 0.3402 0.8036 0 -1745.6429147 6.211E-9 3.596E-4 -35.8310888,25.5211,10.3099888,-32.7959952,-0.0101382,0.0210739 C01 [X(C11H8Cl1N3O4S1)] 0.0670201 2.0383092 0.0034505 @ -0.000118226 -0.000302424 0.000002740 0.000902467 0.001153488 0.000001785 -0.000222276 -0.000248128 0.000524919 -0.000222411 -0.000247289 -0.000526920 0.000860569 0.000694458 0.000084507 0.000379958 0.000474841 0.000083302 -0.000713674 -0.000523019 0.000010309 0.000382119 0.000229032 0.000003408 -0.000320844 -0.000112014 -0.000236553 0.000738015 0.000799625 0.000010723 -0.000784872 -0.000517539 -0.000002461 -0.000130719 -0.001059080 0.000000174 0.000196935 0.000527743 -0.000004653 -0.000130082 0.000141413 0.000024640 -0.000321199 0.000140801 0.000021734 -0.000276289 0.000029607 0.000049184 -0.000198051 -0.000216233 0.000009276 0.000034599 -0.000455770 -0.000083484 0.000374026 -0.000757693 0.000007397 -0.000234060 0.000279226 -0.000006242 0.000003399 -0.000100203 0.000000961 -0.000198751 0.000003325 0.000000256 0.000032589 0.000139762 0.000001287 0.000025930 0.000093929 0.000000928 -0.000026592 -0.000252022 -0.000000274 0.000000132 0.000021283 -0.000000494 -0.000056585 0.000112467 0.000024779 0.000023894 -0.000049585 -0.000001228 305.6533999999998 AuxInfo=1/0/N:17,20,13,12,15,18,11,14,10,19,16,1,8,7,9,5,6,3,4,2/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,16.1,17.1,18.1,19.1/rA:28ClSO1O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;;;;s7;s5s6;s7;s2s10;s2;s10s12;;s14;s9s15;s14;s8s14;s1s16;s17s19;s11;s12;s13;s7;s15;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000260457 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H8ClN3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.6533999999998 0 1 AuxInfo=1/0/N:17,20,13,12,15,18,11,14,10,19,16,1,8,7,9,5,6,3,4,2/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,16.1,17.1,18.1,19.1/rA:28ClSO1O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;;;;s7;s5s6;s7;s2s10;s2;s10s12;;s14;s9s15;s14;s8s14;s1s16;s17s19;s11;s12;s13;s7;s15;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1663.inp" -scrdir="/scratch/" chk=000260457-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 000260457 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 35 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001132 0.000359 0.008814 0.002740 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.849498e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1599.4614754532 232 536 232 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.6533999999998 AuxInfo=1/0/N:17,20,13,12,15,18,11,14,10,19,16,1,8,7,9,5,6,3,4,2/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,16.1,17.1,18.1,19.1/rA:28ClSO1O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;;;;s7;s5s6;s7;s2s10;s2;s10s12;;s14;s9s15;s14;s8s14;s1s16;s17s19;s11;s12;s13;s7;s15;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.916525 0.000000 11.469061 1.632354 0.000000 11.467908 1.632351 2.810642 0.000000 4.603002 10.971985 11.758997 11.757847 0.000000 2.880715 11.859286 12.550086 12.548760 2.275046 0.000000 8.226612 4.032151 5.029086 5.029089 7.165185 8.420222 0.000000 6.877737 4.724926 5.614633 5.614640 6.247116 7.260460 1.373406 0.000000 3.310801 10.814800 11.548196 11.547228 1.293871 1.283909 7.242118 6.144370 0.000000 9.180312 2.657950 3.743382 3.743363 8.511243 9.648144 1.393211 2.394194 8.510652 0.000000 9.113665 1.876071 2.908794 2.908786 9.127825 9.983488 2.463997 2.890604 8.941601 1.366341 0.000000 11.559496 1.925265 2.923550 2.923545 10.823221 12.049983 3.665378 4.806783 10.894910 2.413988 2.692266 0.000000 10.602783 2.677646 3.748469 3.748469 9.556981 10.884427 2.465680 3.737812 9.697721 1.494398 2.430855 1.350164 0.000000 4.651473 7.032371 7.807141 7.806686 4.102978 4.851413 3.669551 2.420474 3.784030 4.814648 5.158117 7.226539 6.121226 0.000000 4.158019 8.384126 9.163029 9.162382 2.691840 3.634052 4.790556 3.688384 2.461368 6.049285 6.518049 8.435887 7.252536 1.412368 0.000000 2.866190 9.461445 10.175799 10.174933 2.375157 2.398174 6.086029 4.880884 1.492306 7.274096 7.585539 9.683425 8.550471 2.462474 1.413975 0.000000 4.064396 6.926444 7.591669 7.591081 4.980116 5.118360 4.271537 2.898351 4.315642 5.124775 5.085804 7.495393 6.568504 1.426153 2.439787 2.826477 0.000000 6.116397 6.029440 6.896281 6.896229 4.950089 6.111974 2.308382 1.319589 4.939080 3.584625 4.208307 5.956113 4.772660 1.464955 2.482971 3.791388 2.530975 0.000000 1.802282 9.379661 10.008320 10.007365 3.699311 2.922253 6.464237 5.134447 2.575050 7.479793 7.534373 9.880883 8.871544 2.853278 2.452134 1.418896 2.453436 4.317909 0.000000 2.735009 8.182195 8.772558 8.771718 4.815490 4.333780 5.670508 4.297934 3.846935 6.509393 6.380752 8.860698 7.963022 2.453394 2.809825 2.443238 1.401061 3.807105 1.417552 0.000000 8.360264 2.581257 3.340943 3.340926 8.867059 9.488975 2.938384 2.844095 8.533247 2.243119 1.085450 3.749475 3.492293 4.784632 6.191259 7.110611 4.435311 4.118815 6.879789 5.631804 0.000000 12.645210 2.626493 3.341304 3.341296 11.796042 13.088025 4.674853 5.866999 11.916956 3.482952 3.746094 1.088802 2.239259 8.282455 9.463479 10.732957 8.581623 6.980518 10.960058 9.948908 4.778258 0.000000 10.925775 3.751187 4.742324 4.742311 9.401760 10.920189 2.711167 4.082686 9.688043 2.262207 3.432181 2.154251 1.096391 6.320383 7.300395 8.663266 6.980664 4.885494 9.150896 8.380611 4.449432 2.694138 0.000000 8.652225 4.721745 5.720751 5.720694 7.010017 8.505784 1.030702 2.099880 7.270957 2.097467 3.364933 3.948164 2.613286 4.003291 4.894261 6.272445 4.872393 2.540290 6.856374 6.240400 3.947846 4.833442 2.417167 0.000000 5.012935 8.753088 9.578912 9.578343 2.258766 3.869842 4.906941 4.039386 2.588759 6.258731 6.929969 8.564560 7.302628 2.193954 1.094741 2.147690 3.448082 2.724528 3.424819 3.903871 6.759877 9.541029 7.185322 4.777648 0.000000 4.904149 6.012490 6.642297 6.641883 6.040584 6.197310 3.901341 2.586997 5.408866 4.494119 4.226774 6.772491 5.981734 2.179148 3.428782 3.920156 1.093688 2.753665 3.445295 2.170969 3.462361 7.860478 6.539543 4.684002 4.355379 0.000000 6.697788 6.569068 7.475696 7.475489 4.680805 6.213304 2.571286 2.128584 4.959873 3.961931 4.854593 6.174384 4.884302 2.201581 2.670306 4.082705 3.500412 1.107531 4.906128 4.654476 4.960880 7.123058 4.745350 2.335284 2.442364 3.846403 0.000000 2.804369 8.373502 8.872100 8.871200 5.797032 5.013057 6.334298 4.972427 4.733736 7.002723 6.666945 9.265408 8.489020 3.447325 3.903332 3.428192 2.169959 4.697331 2.165482 1.093556 5.792252 10.351307 9.015019 7.011466 4.997200 2.508744 5.625614 0.000000 C11H8ClN3O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.6533999999998 AuxInfo=1/0/N:17,20,13,12,15,18,11,14,10,19,16,1,8,7,9,5,6,3,4,2/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,16.1,17.1,18.1,19.1/rA:28ClSO1O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;;;;s7;s5s6;s7;s2s10;s2;s10s12;;s14;s9s15;s14;s8s14;s1s16;s17s19;s11;s12;s13;s7;s15;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7705162 0.0805411 0.0742731 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= 10440 NPrTT= 53092 LenC2= 7968 LenP2D= 25154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.33D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 212 212 212 213 213 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1744.90097796609 -1744.79583561478 0.105142351314 -1736.57088289369 8.224952721082 -1744.91837009579 -8.347487202098 -1745.30792759175 -0.389557495953 -1745.30414553384 0.003782057909 -1745.41423978420 -0.110094250366 -1745.61436416347 -0.200124379263 -1745.63144304576 -0.017078882299 -1745.64104428405 -0.009601238282 -1745.64202262149 -0.000978337445 -1745.64248109377 -0.000458472278 -1745.64262803986 -0.000146946089 -1745.64273697409 -0.000108934230 -1745.64277538074 -0.000038406649 -1745.64277982865 -0.000004447909 -1745.64290423797 -0.000124409319 -1745.64290357379 0.000000664179 -1745.64290412990 -0.000000556109 -1745.64290425821 -0.000000128318 -1745.64290463618 -0.000000377966 -1745.64290465539 -0.000000019206 -1745.64290465922 -0.000000003835 -1745.64290465952 -0.000000000303 -1745.64290465953 -0.000000000002 -1745.64290465960 -0.000000000078 -1745.64290466 26 1.739475693361e+03 -7.310014336656e+03 2.225434263183e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777696. IVT= 183238 IEndB= 183238 NGot= 939524096 MDV= 574070953 LenX= 574070953 LenY= 574016688 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371603156. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.40D-14 1.15D-09 XBig12= 1.57D+03 2.60D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.40D-14 1.15D-09 XBig12= 6.87D+02 6.24D+00. 84 vectors produced by pass 2 Test12= 1.40D-14 1.15D-09 XBig12= 3.41D+00 2.72D-01. 84 vectors produced by pass 3 Test12= 1.40D-14 1.15D-09 XBig12= 7.36D-03 1.23D-02. 79 vectors produced by pass 4 Test12= 1.40D-14 1.15D-09 XBig12= 2.14D-06 1.72D-04. 27 vectors produced by pass 5 Test12= 1.40D-14 1.15D-09 XBig12= 2.31D-10 1.48D-06. 3 vectors produced by pass 6 Test12= 1.40D-14 1.15D-09 XBig12= 3.52D-14 2.86D-08. 1 vectors produced by pass 7 Test12= 1.40D-14 1.15D-09 XBig12= 1.36D-16 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 446 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 437.635 -3.916 204.511 -0.010 0.002 91.427 811.796 -25.137 527.049 -0.057 -0.015 215.482 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1772.800S 2018-02-19T16:46:24.000+01:00 -100.73840 -88.30163 -18.81863 -18.81548 -18.76738 -18.76738 -14.23112 -14.11738 -14.09093 -10.01943 -10.01431 -10.00893 -9.98844 -9.98123 -9.97591 -9.97356 -9.96470 -9.96225 -9.96056 -9.95349 -9.21721 -7.89372 -7.04361 -7.02960 -7.02781 -5.91312 -5.91208 -5.91087 -1.12923 -0.99621 -0.97341 -0.97309 -0.87723 -0.86477 -0.85408 -0.81312 -0.79631 -0.76700 -0.73051 -0.71492 -0.67844 -0.66353 -0.63788 -0.60082 -0.58970 -0.56778 -0.55158 -0.52804 -0.52422 -0.50526 -0.48794 -0.47910 -0.47256 -0.46114 -0.44651 -0.44348 -0.43740 -0.43020 -0.42785 -0.42546 -0.40815 -0.40753 -0.39427 -0.38219 -0.36837 -0.35922 -0.33197 -0.30531 -0.29560 -0.28690 -0.28614 -0.28243 -0.27074 -0.26667 -0.25194 -0.24820 -0.24408 -0.24321 -0.23793 -0.21916 -0.15634 -0.13958 -0.11145 -0.08060 -0.07790 -0.05273 -0.04855 -0.04132 -0.01020 -0.00667 0.01056 0.04137 0.04400 0.05307 0.05811 0.06611 0.08417 0.09477 0.09972 0.11330 0.12418 0.13158 0.13930 0.15906 0.16434 0.17739 0.18949 0.19956 0.20579 0.20666 0.21754 0.23894 0.24771 0.25419 0.25588 0.25645 0.27386 0.28529 0.28532 0.29062 0.29725 0.30062 0.31285 0.31745 0.31816 0.33018 0.34002 0.34029 0.34554 0.35027 0.35615 0.35808 0.37485 0.37688 0.38022 0.38897 0.39491 0.40284 0.42016 0.45603 0.46320 0.47582 0.47844 0.48436 0.48686 0.51149 0.51283 0.51873 0.52461 0.55299 0.55799 0.56935 0.56949 0.58626 0.60025 0.60649 0.61374 0.62597 0.64160 0.65118 0.66769 0.67170 0.68254 0.68389 0.69481 0.69661 0.71949 0.71974 0.74101 0.74568 0.76600 0.77387 0.78983 0.80509 0.83068 0.86126 0.87027 0.87776 0.88979 0.90566 0.93332 0.94693 0.95239 0.96315 0.97411 1.01569 1.04515 1.06653 1.09206 1.10140 1.12504 1.14715 1.18887 1.21254 1.26276 1.28744 1.30766 1.34476 1.37590 1.40228 1.43752 1.50156 1.55209 1.72777 5.04183 5.08388 5.11717 5.84456 5.87799 5.90443 7.32523 8.81704 22.21286 22.25337 22.45537 22.47239 22.52393 22.56066 22.60226 22.61444 22.63929 22.66270 22.72882 31.32103 31.40322 31.49796 41.39012 41.42122 41.43424 41.53749 191.55829 217.72256 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl S O O O O N N N C C C C C C C C C C C H H H H H H H H 0.060870 0.855531 -0.529337 -0.529339 -0.208035 -0.171246 -0.415946 0.018736 0.017949 0.547772 -0.515777 -0.350295 -0.241548 0.520115 -0.519899 0.507979 -0.379227 -0.384534 -0.314799 -0.175821 0.305927 0.290958 0.257001 0.290098 0.289762 0.279776 0.223194 0.270136 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl S O O O O N N N C C C C C C C C C C C 0.060870 0.855531 -0.529337 -0.529339 -0.208035 -0.171246 -0.125848 0.018736 0.017949 0.547772 -0.209849 -0.059338 0.015452 0.520115 -0.230137 0.507979 -0.099451 -0.161340 -0.314799 0.094316 0.00000 -3.25548733e-02 2.03915233e+00 -1.33372527e-03 4.37635095e+02 -3.91634913e+00 2.04511410e+02 -1.00129991e-02 2.23089873e-03 9.14271674e+01 -34.2269 -11.3609 -5.3623 -3.7773 0.0014 0.0015 0.0019 14.0934 29.4114 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -34.2220 14.0896 29.3542 31.5255 65.1686 104.7419 106.6229 133.2049 148.2483 186.0692 218.1637 220.9601 241.8560 248.2753 282.2276 310.4784 314.4619 334.8851 364.6007 389.1565 400.4618 424.3909 431.7784 474.1543 485.5306 539.5405 547.2513 571.4404 594.2632 605.2226 645.1184 649.6745 652.4243 688.9315 700.6145 723.2204 741.7933 768.0412 800.1223 805.0793 848.0694 898.5398 904.0631 909.3818 925.1712 935.5860 954.8299 990.2495 1019.8471 1037.7981 1085.4072 1104.5065 1123.7104 1150.9096 1194.4612 1215.6113 1232.5563 1272.8559 1298.3599 1331.8615 1370.0310 1384.9366 1416.9416 1469.6375 1531.8663 1549.1122 1565.2630 1584.8672 1607.6750 1642.6892 2996.3061 3139.6417 3159.6901 3163.7240 3182.2050 3244.4124 3271.5058 3394.5598 16.2560 9.2824 7.7912 10.4984 9.5265 5.6537 10.0824 5.6314 5.6633 10.0350 4.6725 15.3552 3.6560 10.0753 8.6855 8.8219 5.0619 13.9383 4.4072 7.1202 3.3737 8.3787 3.5469 10.0227 7.2524 9.3490 3.1719 1.5696 1.9648 6.4409 6.5867 1.3285 7.2246 4.6203 8.3261 5.3688 1.8282 6.0022 8.1640 6.3678 1.3598 3.5519 1.4282 1.4432 11.8801 2.4672 1.5812 1.3681 6.2097 1.1516 6.6797 2.2519 1.6629 1.3533 11.8124 1.6354 1.5598 1.6778 2.2885 2.2151 3.2833 4.9285 6.9196 2.8654 1.8104 8.0560 7.5164 6.2201 6.4323 7.1189 1.0880 1.0922 1.0912 1.0886 1.0976 1.1047 1.0993 1.0754 0.0112 0.0011 0.0040 0.0061 0.0238 0.0365 0.0675 0.0589 0.0733 0.2047 0.1310 0.4417 0.1260 0.3659 0.4076 0.5010 0.2949 0.9210 0.3452 0.6353 0.3188 0.8891 0.3896 1.3276 1.0073 1.6035 0.5597 0.3020 0.4088 1.3900 1.6151 0.3304 1.8119 1.2920 2.4080 1.6545 0.5927 2.0861 3.0794 2.4317 0.5762 1.6896 0.6877 0.7032 5.9912 1.2724 0.8493 0.7904 3.8053 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