Gaussian 09 GINC-KIMIK2019 CBGUSER 000226789 EM64L-G09RevD.01 8-Jan-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 182.11519999999996 0 1 AuxInfo=1/0/N:10,7,12,6,11,13,8,9,14,5,3,4,2,1/CRV:3.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:27OO1N2NNCCC3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s1s8;s7;s9;s11;s1s12;s2s4s5;s6;s6;s7;s7;s10;s10;s10;s11;s12;s13;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5748.inp" -scrdir="/scratch/" chk=000226789.chk nprocshared=4 mem=7500MB #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 000226789 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 9 10 10 10 11 11 12 12 13 9 13 14 4 8 14 25 14 26 27 7 8 15 16 10 17 18 9 11 19 20 21 12 22 13 23 24 1.3349 1.3589 1.2302 1.3481 1.3026 1.3855 1.0115 1.3828 1.0144 1.0145 1.5282 1.5295 1.0963 1.0944 1.52 1.0961 1.0964 1.476 1.341 1.0945 1.0947 1.0947 1.4154 1.0806 1.3755 1.0804 1.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 3 3 14 14 14 26 7 7 7 8 8 15 6 6 6 10 10 17 3 3 6 1 1 8 7 7 7 19 19 20 9 9 12 11 11 13 1 1 12 2 2 4 1 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 13 8 14 25 25 26 27 27 8 15 16 15 16 16 10 17 18 17 18 18 6 9 9 8 11 11 19 20 21 20 21 21 12 22 22 13 23 23 12 24 24 4 5 5 104.6084 119.2726 118.7117 120.0667 121.1551 121.6073 121.225 117.1677 111.3882 109.463 111.0917 109.2437 110.5969 104.8361 111.3939 110.0789 109.9334 109.3713 109.3345 106.6076 124.1612 117.091 118.7476 115.8638 114.2726 129.8636 110.2563 110.9795 111.008 108.0825 108.0701 108.3388 104.4276 128.3668 127.2057 106.1211 127.6049 126.274 110.5703 115.6344 133.7953 125.066 122.9236 112.0104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 9 9 8 8 4 4 3 3 25 25 26 26 27 27 8 8 8 15 15 15 16 16 16 7 7 15 15 16 16 6 6 6 17 17 17 18 18 18 3 3 6 6 1 1 8 8 9 9 22 22 11 11 23 23 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 9 9 13 13 4 4 8 8 14 14 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 8 11 12 24 14 25 6 9 2 5 2 5 2 4 2 4 10 17 18 10 17 18 10 17 18 3 9 3 9 3 9 19 20 21 19 20 21 19 20 21 1 11 1 11 12 22 12 22 13 23 13 23 1 24 1 24 -179.9752 -0.0111 0.0051 179.9943 -179.9953 2.9356 -0.5495 179.3113 -0.0019 -179.9364 177.0341 -2.9004 179.9751 -0.0888 0.034 179.9701 -178.5442 59.9562 -57.1902 -57.6252 -179.1248 63.7288 57.676 -63.8236 179.03 -87.426 92.7153 151.5267 -28.3319 36.6339 -143.2247 -179.9752 -60.2494 60.2961 -58.0649 61.6609 -177.7936 58.3226 178.0483 -61.4061 -179.906 0.1367 -0.0374 -179.9947 0.0123 -179.9784 179.9702 -0.0205 -0.0082 -179.9974 179.9826 -0.0066 0.002 -179.9845 179.9914 0.0048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31209 LenC2= 5589 LenP2D= 18738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.48D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00345 0.00409 0.00501 0.01073 0.01486 0.01753 0.01886 0.01918 0.01920 0.01942 0.01985 0.02013 0.02118 0.02337 0.02368 0.02383 0.02669 0.03631 0.04032 0.04799 0.04981 0.05442 0.05563 0.05599 0.08313 0.09197 0.12168 0.12783 0.13198 0.15554 0.16000 0.16000 0.16003 0.16004 0.16040 0.16080 0.16271 0.19218 0.21929 0.21988 0.22035 0.22791 0.24557 0.24969 0.25005 0.25240 0.29095 0.29512 0.30571 0.30799 0.33636 0.34086 0.34121 0.34217 0.34274 0.34305 0.34312 0.34630 0.35888 0.35929 0.35993 0.36847 0.39318 0.42151 0.45240 0.45330 0.46003 0.48118 0.48409 0.49394 0.51329 0.54299 0.57309 0.72433 0.90903 RFO step: Lambda=-5.38627497D-07. 1 2 0.00120088 0.00000093 0.00000042 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 A43 A44 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 2.68308 2.65840 2.37230 2.60464 2.50979 2.68203 1.94369 2.64255 1.92363 1.92112 2.94306 2.87924 2.08472 2.10000 2.91578 2.09424 2.08983 2.75853 2.63314 2.08811 2.09220 2.08961 2.72515 2.05455 2.62089 2.05667 2.05261 1.86047 2.06872 2.08155 2.11434 2.08716 2.17560 2.03099 2.07646 1.96657 1.89540 1.91079 1.90255 1.93260 1.85201 1.95521 1.92216 1.89222 1.91976 1.91707 1.85452 2.20041 2.00481 2.07755 2.04176 1.90340 2.33801 1.94071 1.94359 1.93694 1.88034 1.88135 1.87812 1.87304 2.17661 2.23353 1.87045 2.21270 2.20004 1.91741 2.01758 2.34820 2.17659 2.14657 1.96001 -3.13879 -0.00082 -0.00024 -3.14119 -3.12455 -0.00064 -0.01364 -3.12366 -0.02752 3.12005 3.13148 -0.00413 3.11928 -0.02818 -0.00439 3.13134 3.10694 0.96435 -1.05792 -1.06673 3.07387 1.05159 0.94814 -1.19445 3.06646 -1.47531 1.63352 2.70246 -0.47190 0.67136 -2.50300 3.13713 -1.04881 1.04308 -1.00211 1.09514 -3.09616 1.03317 3.13042 -1.06088 -3.13027 0.01607 0.04051 -3.09633 0.00152 -3.14058 3.13863 -0.00347 -0.00165 3.13923 3.14048 -0.00183 0.00116 -3.14124 -3.13972 0.00107 0.00006 -0.00014 0.00007 -0.00003 -0.00019 0.00007 0.00010 0.00004 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00008 -0.00002 0.00004 0.00003 0.00005 0.00010 0.00003 0.00003 0.00003 0.00014 0.00001 -0.00007 -0.00001 0.00004 0.00015 -0.00025 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 -0.00002 -0.00005 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00013 0.00007 0.00006 0.00013 -0.00013 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00005 -0.00004 0.00002 -0.00001 -0.00002 -0.00003 0.00009 -0.00007 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00002 -0.00001 -0.00002 -0.00002 0.00003 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00003 -0.00003 0.00002 -0.00004 0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00003 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00009 0.00016 -0.00001 0.00002 0.00009 0.00007 -0.00002 -0.00010 -0.00004 0.00002 0.00003 -0.00006 -0.00004 -0.00004 -0.00005 -0.00002 -0.00001 0.00002 0.00003 -0.00002 -0.00003 -0.00002 -0.00017 -0.00001 -0.00015 -0.00001 0.00000 0.00007 -0.00021 -0.00004 0.00012 -0.00008 0.00009 -0.00023 0.00014 0.00003 -0.00005 -0.00011 0.00003 0.00002 0.00010 -0.00003 -0.00004 0.00000 0.00004 0.00002 0.00001 -0.00008 -0.00003 0.00007 0.00010 -0.00014 0.00004 -0.00001 -0.00001 -0.00003 0.00003 0.00003 -0.00001 0.00006 -0.00021 0.00015 0.00015 -0.00007 -0.00007 -0.00014 -0.00008 0.00021 -0.00004 -0.00005 0.00008 -0.00009 -0.00017 0.00020 0.00011 -0.00002 0.00017 -0.00032 0.00110 0.00015 -0.00002 -0.00004 -0.00021 -0.00009 0.00008 -0.00009 0.00008 0.00003 0.00003 0.00004 0.00005 0.00004 0.00005 0.00008 0.00007 0.00008 0.00055 -0.00092 0.00058 -0.00089 0.00044 -0.00103 0.00008 0.00011 0.00008 0.00005 0.00008 0.00004 0.00009 0.00012 0.00008 -0.00080 -0.00070 0.00051 0.00061 0.00007 0.00008 -0.00003 -0.00002 0.00005 -0.00003 0.00004 -0.00004 -0.00016 -0.00005 -0.00007 0.00004 -0.00012 -0.00055 0.00006 -0.00005 -0.00032 -0.00001 0.00018 0.00021 0.00005 0.00001 -0.00013 0.00011 0.00005 0.00025 -0.00002 0.00013 0.00008 0.00005 0.00007 0.00010 0.00011 0.00010 0.00051 0.00005 0.00009 -0.00002 0.00009 0.00026 -0.00017 0.00008 -0.00011 0.00002 -0.00017 0.00040 -0.00023 0.00005 0.00020 0.00021 -0.00014 -0.00033 0.00002 0.00006 0.00024 0.00002 -0.00020 -0.00010 -0.00002 -0.00023 0.00025 -0.00005 0.00017 -0.00006 -0.00011 -0.00013 -0.00001 -0.00002 0.00005 0.00005 0.00007 -0.00013 0.00061 -0.00049 -0.00014 0.00009 0.00006 0.00007 0.00062 -0.00068 0.00003 0.00009 -0.00012 -0.00023 -0.00061 0.00050 0.00030 -0.00027 -0.00101 -0.00100 -0.00003 0.00013 -0.00069 0.00085 0.00004 -0.00038 0.00042 -0.00027 0.00053 0.00014 0.00019 0.00006 0.00014 0.00018 0.00006 0.00038 0.00042 0.00030 0.00065 -0.00035 0.00047 -0.00054 0.00072 -0.00029 -0.00051 -0.00055 -0.00047 -0.00031 -0.00034 -0.00027 -0.00051 -0.00054 -0.00047 -0.00126 -0.00077 -0.00036 0.00013 0.00048 0.00023 0.00002 -0.00023 -0.00017 -0.00013 0.00009 0.00013 -0.00021 0.00004 -0.00025 0.00000 -0.00003 -0.00039 0.00005 -0.00003 -0.00024 0.00006 0.00016 0.00012 0.00001 0.00003 -0.00010 0.00005 0.00000 0.00021 -0.00007 0.00010 0.00008 0.00007 0.00010 0.00008 0.00009 0.00008 0.00034 0.00003 -0.00005 -0.00003 0.00009 0.00034 -0.00039 0.00004 0.00001 -0.00006 -0.00009 0.00017 -0.00009 0.00008 0.00014 0.00010 -0.00011 -0.00032 0.00012 0.00003 0.00021 0.00002 -0.00016 -0.00008 -0.00001 -0.00031 0.00022 0.00002 0.00027 -0.00020 -0.00007 -0.00013 -0.00001 -0.00006 0.00008 0.00007 0.00007 -0.00006 0.00040 -0.00034 0.00000 0.00001 -0.00001 -0.00007 0.00054 -0.00047 -0.00001 0.00004 -0.00003 -0.00032 -0.00077 0.00070 0.00041 -0.00029 -0.00084 -0.00132 0.00107 0.00028 -0.00071 0.00082 -0.00017 -0.00047 0.00050 -0.00036 0.00061 0.00017 0.00021 0.00010 0.00019 0.00022 0.00011 0.00045 0.00049 0.00038 0.00120 -0.00127 0.00105 -0.00143 0.00115 -0.00132 -0.00043 -0.00043 -0.00040 -0.00026 -0.00026 -0.00023 -0.00042 -0.00042 -0.00038 -0.00207 -0.00147 0.00015 0.00074 0.00056 0.00031 0.00000 -0.00025 -0.00012 -0.00016 0.00014 0.00009 -0.00037 0.00000 -0.00032 0.00004 2.68306 2.65801 2.37235 2.60461 2.50955 2.68208 1.94385 2.64267 1.92364 1.92115 2.94296 2.87929 2.08472 2.10021 2.91571 2.09434 2.08990 2.75860 2.63325 2.08818 2.09229 2.08969 2.72550 2.05458 2.62084 2.05664 2.05270 1.86081 2.06833 2.08159 2.11434 2.08711 2.17551 2.03116 2.07637 1.96665 1.89554 1.91088 1.90243 1.93229 1.85212 1.95524 1.92237 1.89224 1.91960 1.91698 1.85450 2.20009 2.00503 2.07757 2.04203 1.90320 2.33794 1.94058 1.94358 1.93688 1.88041 1.88142 1.87818 1.87298 2.17701 2.23319 1.87045 2.21271 2.20002 1.91734 2.01812 2.34773 2.17659 2.14661 1.95997 -3.13911 -0.00159 0.00046 -3.14078 -3.12484 -0.00148 -0.01496 -3.12259 -0.02724 3.11935 3.13230 -0.00430 3.11881 -0.02768 -0.00475 3.13194 3.10712 0.96457 -1.05782 -1.06655 3.07409 1.05170 0.94859 -1.19396 3.06684 -1.47411 1.63225 2.70350 -0.47333 0.67251 -2.50432 3.13670 -1.04924 1.04268 -1.00237 1.09488 -3.09638 1.03276 3.13000 -1.06126 -3.13234 0.01460 0.04065 -3.09559 0.00208 -3.14028 3.13863 -0.00373 -0.00177 3.13906 3.14062 -0.00174 0.00080 -3.14124 -3.14004 0.00111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000253 0.000050 0.003876 0.001201 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.255162e-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 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 9 10 10 10 11 11 12 12 13 9 13 14 4 8 14 25 14 26 27 7 8 15 16 10 17 18 9 11 19 20 21 12 22 13 23 24 1.4198 1.4068 1.2554 1.3783 1.3281 1.4193 1.0286 1.3984 1.0179 1.0166 1.5574 1.5236 1.1032 1.1113 1.543 1.1082 1.1059 1.4598 1.3934 1.105 1.1071 1.1058 1.4421 1.0872 1.3869 1.0883 1.0862 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 9 4 3 3 14 14 14 26 7 7 7 8 8 15 6 6 6 10 10 17 3 3 6 1 1 8 7 7 7 19 19 20 9 9 12 11 11 13 1 1 12 2 2 4 1 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 13 8 14 25 25 26 27 27 8 15 16 15 16 16 10 17 18 17 18 18 6 9 9 8 11 11 19 20 21 20 21 21 12 22 22 13 23 23 12 24 24 4 5 5 106.5973 118.529 119.2642 121.1425 119.5856 124.6528 116.3673 118.9722 112.6763 108.5983 109.4799 109.0078 110.73 106.1123 112.0251 110.1319 108.4163 109.9942 109.84 106.2559 126.0739 114.8671 119.035 116.9843 109.0568 133.9584 111.1945 111.3594 110.9785 107.7355 107.7932 107.6082 107.3176 124.7104 127.9721 107.1688 126.7785 126.0527 109.8594 115.5989 134.5417 124.7095 122.9895 112.3001 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 13 13 9 9 8 8 4 4 3 3 25 25 26 26 27 27 8 8 8 15 15 15 16 16 16 7 7 15 15 16 16 6 6 6 17 17 17 18 18 18 3 3 6 6 1 1 8 8 9 9 22 22 11 11 23 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 9 9 13 13 4 4 8 8 14 14 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 8 11 12 24 14 25 6 9 2 5 2 5 2 4 2 4 10 17 18 10 17 18 10 17 18 3 9 3 9 3 9 19 20 21 19 20 21 19 20 21 1 11 1 11 12 22 12 22 13 23 13 23 1 24 1 -179.8395 -0.0469 -0.0139 -179.9772 -179.0237 -0.0369 -0.7814 -178.9724 -1.5767 178.766 179.4205 -0.2368 178.7214 -1.6144 -0.2518 179.4123 178.0147 55.2535 -60.6144 -61.1192 176.1195 60.2516 54.3242 -68.437 175.6951 -84.529 93.5937 154.8393 -27.0379 38.4659 -143.4113 179.7443 -60.0924 59.7641 -57.4164 62.7469 -177.3967 59.1966 179.3599 -60.7837 -179.3514 0.921 2.3208 -177.4067 0.0872 -179.9422 179.8303 -0.1991 -0.0945 179.8644 179.9362 -0.105 0.0667 -179.9797 -179.8925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.11519999999996 AuxInfo=1/0/N:10,7,12,6,11,13,8,9,14,5,3,4,2,1/CRV:3.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:27OO1N2NNCCC3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s1s8;s7;s9;s11;s1s12;s2s4s5;s6;s6;s7;s7;s10;s10;s10;s11;s12;s13;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.218362 0.000000 3.550206 2.745458 0.000000 4.669794 2.321912 1.348078 0.000000 6.964306 2.296653 3.547120 2.295111 0.000000 2.797387 5.028493 2.504687 2.822042 4.880001 0.000000 3.480527 5.593398 3.315287 3.447839 5.244961 1.528193 0.000000 2.383131 4.046760 1.302597 2.287208 4.581266 1.529468 2.525752 0.000000 1.334857 4.937794 2.372005 3.624546 5.898289 2.586360 3.419811 1.475980 0.000000 4.517103 6.834703 4.684508 4.592991 6.080759 2.518001 1.519977 3.877188 4.734210 0.000000 2.247663 4.983812 2.931648 4.279664 6.408896 3.879466 4.642995 2.552313 1.341045 6.021262 0.000000 2.247694 6.395435 4.271191 5.609802 7.791568 4.692813 5.367439 3.638192 2.178867 6.607164 1.415357 0.000000 1.358906 6.982236 4.501768 5.747371 8.028129 4.146491 4.753416 3.517843 2.131540 5.784908 2.230781 1.375501 0.000000 5.886890 1.230196 2.351871 1.385456 1.382779 4.207265 4.728502 3.543235 4.720944 5.834963 5.096810 6.497757 6.846368 0.000000 2.397251 5.948497 3.327250 3.808978 5.877614 1.096311 2.157252 2.155564 2.674225 2.738090 3.999050 4.522134 3.721527 5.185360 0.000000 3.750064 4.865600 2.727632 2.582633 4.331013 1.094430 2.176440 2.171353 3.425663 2.762817 4.640460 5.557774 5.080600 3.891341 1.736123 0.000000 4.221658 4.984629 3.133984 2.989598 4.511376 2.164906 1.096060 2.771756 3.857663 2.148688 4.931063 5.839371 5.441548 4.097000 3.067253 2.541125 0.000000 3.055166 6.047876 3.662349 4.100293 6.023453 2.163325 1.096416 2.747771 3.185784 2.148483 4.309013 4.835755 4.170969 5.347190 2.515604 3.079058 1.757961 0.000000 5.238757 7.407701 5.408381 5.277716 6.600263 3.469114 2.158752 4.678237 5.471052 1.094498 6.693115 7.238625 6.424168 6.426205 3.743775 3.769946 2.473670 2.474924 0.000000 5.199847 6.731008 4.833662 4.467368 5.652743 2.779167 2.167997 4.204620 5.276287 1.094709 6.573202 7.284916 6.525792 5.623728 3.095262 2.573950 2.507652 3.066619 1.772031 0.000000 4.298797 7.560455 5.196234 5.283846 6.931626 2.779962 2.168345 4.190028 4.803382 1.094698 6.116773 6.501097 5.501475 6.599849 2.546828 3.113442 3.066824 2.506046 1.771884 1.775064 0.000000 3.288848 4.337048 2.862760 4.148972 6.058045 4.458582 5.216096 2.971564 2.182875 6.667291 1.080576 2.240641 3.281351 4.688341 4.763793 5.083572 5.302570 4.976539 7.317658 7.133854 6.893419 0.000000 3.287059 7.055711 5.175889 6.523863 8.633576 5.770026 6.415312 4.666553 3.231866 7.659664 2.244284 1.080424 2.194959 7.299954 5.590755 6.621655 6.851846 5.833032 8.255282 8.357948 7.537800 2.728050 0.000000 2.069740 8.037313 5.497404 6.695037 8.988110 4.797135 5.296028 4.422383 3.132326 6.123164 3.302772 2.261810 1.080281 7.849112 4.189802 5.736240 6.096735 4.641052 6.712408 6.922095 5.669701 4.337399 2.763884 0.000000 4.798533 3.216363 2.051042 1.011499 2.463028 2.434339 2.934860 2.505911 3.972401 3.841815 4.862688 6.094414 6.011998 2.095865 3.448338 1.948605 2.490853 3.791370 4.546764 3.566884 4.580657 4.910589 7.078846 6.867263 0.000000 6.976418 3.204575 3.816538 2.469739 1.014439 4.598900 4.872585 4.628733 6.049000 5.488572 6.747436 8.077444 8.144320 2.100359 5.575607 3.917989 4.164363 5.766533 5.996971 4.930105 6.354633 6.546836 8.991637 9.039003 2.203823 0.000000 7.903868 2.582593 4.418301 3.244336 1.014452 5.890908 6.226593 5.526308 6.789055 7.044847 7.190211 8.593582 8.919826 2.096564 6.885900 5.336287 5.444304 6.981975 7.514273 6.588821 7.919285 6.732152 9.381608 9.904035 3.477328 1.731464 0.000000 0.8734553 0.4222695 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0.83131 0.85221 0.86766 0.88041 0.89045 0.92468 0.92885 0.93661 0.95703 0.97116 1.00491 1.03355 1.04337 1.06147 1.09170 1.10307 1.11515 1.14317 1.14460 1.16691 1.19099 1.22991 1.27511 1.30473 1.34571 1.39876 1.46825 1.54510 1.65680 1.79419 22.36643 22.37675 22.45234 22.53320 22.58847 22.64039 22.66652 22.67473 22.76398 31.42351 31.44484 31.56451 41.52349 41.55326 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.83732 -18.72067 -14.05745 -14.02876 -14.01767 -10.02353 -9.95203 -9.94729 -9.94443 -9.90868 -9.90268 -9.90267 -9.89272 -9.88835 -1.06586 -0.98404 -0.93140 -0.84006 -0.78291 -0.74561 -0.72842 -0.69872 -0.64485 -0.59840 -0.56050 -0.55817 -0.53956 -0.52690 -0.50074 -0.49451 -0.45817 -0.43776 -0.42597 -0.42445 -0.40648 -0.39813 -0.38272 -0.36968 -0.36179 -0.34809 -0.34381 -0.33620 -0.32976 -0.31833 -0.30817 -0.29787 -0.25657 -0.23754 -0.22577 -0.22317 -0.20641 -0.17923 -0.06133 0.00080 0.02166 0.02891 0.06243 0.07514 0.08811 0.09447 0.11105 0.11491 0.11922 0.12477 0.12586 0.14411 0.14580 0.15695 0.16662 0.17015 0.17492 0.18442 0.18797 0.20088 0.21407 0.22516 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13226 0.85934 0.95523 0.86174 1.03144 1.22810 1.22128 0.12609 0.33837 0.43449 1.13247 0.85924 0.97441 0.82698 1.30634 1.03761 1.06008 0.44635 0.22039 0.37115 1.15975 0.83018 0.89376 0.75131 0.85553 1.15483 0.90217 -0.08848 0.21338 0.26039 1.15907 0.83119 0.83364 0.67260 0.93722 0.99889 1.20340 0.11225 0.16206 0.46456 1.15907 0.83138 0.82092 0.71506 0.96922 0.98847 1.20391 0.21586 0.20117 0.54469 1.17420 0.81417 0.72235 0.65058 0.94411 0.86366 0.89408 0.24046 0.07375 0.14120 1.17425 0.81427 0.72723 0.58605 0.93365 0.86226 0.88020 0.23081 0.03818 0.12101 1.17431 0.81401 0.75757 0.38490 0.88531 0.88680 0.81643 -0.04959 0.12407 0.20116 1.17426 0.81382 0.77200 0.31979 0.82445 0.89948 0.88398 -0.13366 -0.03049 0.20546 1.17421 0.81435 0.72664 0.67069 0.92447 0.87777 0.92257 0.22028 0.13219 0.22065 1.17423 0.81412 0.74768 0.51688 0.92278 0.94021 0.81874 0.08263 0.14779 0.21859 1.17433 0.81418 0.75389 0.47665 0.91747 0.92414 0.80824 0.04092 0.11605 0.25291 1.17435 0.81410 0.77072 0.44079 0.84689 0.86687 0.87115 0.11369 0.08981 0.23437 1.17442 0.81455 0.79822 0.06957 0.85865 0.87348 0.79674 0.13552 0.06267 0.13778 0.51292 0.22772 0.52050 0.28349 0.51990 0.27446 0.51673 0.24176 0.51513 0.25645 0.51581 0.28256 0.51470 0.26371 0.50891 0.19466 0.51430 0.22553 0.51494 0.22512 0.50435 0.21932 0.49951 0.20944 0.48783 0.16826 -0.2877 5.2691 1.0844 5.3872 -62.7998 -85.7231 -85.5039 -16.0021 -4.3110 0.4422 15.2092 -7.7142 -7.4950 -16.0021 -4.3110 0.4422 -49.6920 -20.0278 0.6489 31.9806 18.7025 12.4135 0.7761 -4.7032 -1.1215 4.3498 -2169.8906 -1643.7672 -163.4951 -99.6114 -33.8646 -77.9293 -2.5573 11.8163 -3.6912 -791.5945 -567.3824 -295.7815 13.5348 -24.4651 11.6075 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 0 182.11519999999996 AuxInfo=1/0/N:10,7,12,6,11,13,8,9,14,5,3,4,2,1/CRV:3.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:27OO1N2NNCCC3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s1s8;s7;s9;s11;s1s12;s2s4s5;s6;s6;s7;s7;s10;s10;s10;s11;s12;s13;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.366483 0.000000 3.631905 2.813198 0.000000 4.780165 2.370510 1.378315 0.000000 7.119446 2.333039 3.621313 2.340082 0.000000 2.844749 5.134199 2.543308 2.883687 4.988466 0.000000 3.582672 5.694806 3.371719 3.494575 5.330206 1.557401 0.000000 2.455127 4.138873 1.328124 2.326422 4.664742 1.523626 2.564479 0.000000 1.419827 4.988409 2.350599 3.631653 5.950105 2.571232 3.456449 1.459751 0.000000 4.657614 6.926328 4.749756 4.632644 6.136685 2.570713 1.542965 3.931756 4.810171 0.000000 2.291153 5.101717 2.992331 4.370429 6.542140 3.934039 4.728927 2.626063 1.393400 6.143272 0.000000 2.286510 6.539827 4.357892 5.726919 7.951554 4.764515 5.476431 3.733001 2.284175 6.759718 1.442090 0.000000 1.406765 7.152921 4.613568 5.891126 8.215592 4.239532 4.893306 3.631451 2.266266 5.971783 2.276827 1.386915 0.000000 6.030375 1.255366 2.413834 1.419267 1.398379 4.302726 4.810365 3.620535 4.761984 5.899972 5.216260 6.644004 7.019285 0.000000 2.395268 6.068450 3.371818 3.889451 6.008912 1.103186 2.176793 2.152521 2.657220 2.807847 4.033423 4.564584 3.775431 5.299265 0.000000 3.806683 4.992221 2.787491 2.665454 4.454533 1.111273 2.194247 2.180598 3.425250 2.771059 4.723584 5.653060 5.187084 4.004599 1.769857 0.000000 4.303337 5.054763 3.161248 3.011541 4.586418 2.200393 1.108222 2.788091 3.853302 2.185920 4.977803 5.911712 5.552669 4.154840 3.097410 2.590825 0.000000 3.147925 6.175627 3.735971 4.167246 6.133234 2.176400 1.105890 2.801894 3.239295 2.182197 4.394104 4.938581 4.299039 5.454577 2.491340 3.094705 1.771240 0.000000 5.400723 7.508401 5.491193 5.326463 6.657787 3.536062 2.198753 4.754714 5.569573 1.104979 6.832178 7.409759 6.631069 6.497999 3.816332 3.797396 2.525705 2.533380 0.000000 5.335495 6.800595 4.885573 4.491367 5.685442 2.839939 2.202475 4.247150 5.337043 1.107147 6.690346 7.434016 6.709824 5.666441 3.189992 2.584685 2.563308 3.111255 1.786642 0.000000 4.451822 7.674771 5.278957 5.343053 7.003352 2.830929 2.196623 4.258934 4.909456 1.105773 6.262911 6.678343 5.708151 6.685188 2.618010 3.109462 3.109817 2.540686 1.786188 1.785833 0.000000 3.336098 4.436063 2.903490 4.219102 6.171428 4.503563 5.282584 3.029835 2.202023 6.765260 1.087221 2.278381 3.333840 4.787490 4.797803 5.162377 5.325373 5.047168 7.430527 7.225842 7.018590 0.000000 3.336153 7.191399 5.260235 6.638342 8.788760 5.848207 6.528453 4.764501 3.337819 7.819999 2.267926 1.088343 2.210142 7.440528 5.644378 6.724327 6.923234 5.941518 8.433939 8.514098 7.727766 2.762687 0.000000 2.116418 8.214123 5.614794 6.845227 9.182557 4.897734 5.448644 4.538439 3.268429 6.331392 3.355461 2.284009 1.086195 8.028334 4.251637 5.844518 6.223396 4.779739 6.943178 7.127377 5.900068 4.397297 2.791328 0.000000 4.932357 3.269667 2.103337 1.028554 2.489951 2.518341 3.002944 2.560649 4.005896 3.885948 4.978731 6.237463 6.183523 2.124549 3.549920 2.035216 2.553421 3.880799 4.601672 3.586827 4.637820 5.003708 7.220854 7.046480 0.000000 7.182770 3.263789 3.936543 2.560494 1.017943 4.760872 5.006973 4.757970 6.150416 5.583659 6.927602 8.286098 8.384962 2.147195 5.761887 4.087784 4.297996 5.923016 6.089234 4.997962 6.461759 6.701212 9.195205 9.288611 2.278274 0.000000 8.027787 2.537396 4.452950 3.263515 1.016614 5.991513 6.312088 5.582603 6.802889 7.115778 7.271712 8.703185 9.066438 2.061967 7.009517 5.463239 5.520586 7.084744 7.588845 6.647096 8.003368 6.787264 9.480537 10.060747 3.503596 1.752783 0.000000 0.8441658 0.4047629 0.2815316 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= 161 161 161 161 161 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 6105 NPrTT= 31209 LenC2= 5555 LenP2D= 18540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.60D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -664.221641367148 -664.094178411117 0.127462956031 -664.456132289620 -0.361953878504 -664.497586248966 -0.041453959346 -664.543874323662 -0.046288074696 -664.558324214669 -0.014449891007 -664.559514846747 -0.001190632078 -664.559564031817 -0.000049185070 -664.559587515396 -0.000023483579 -664.559589595967 -0.000002080572 -664.559554647012 0.000034948955 -664.559554687868 -0.000000040856 -664.559554800987 -0.000000113119 -664.559554874895 -0.000000073908 -664.559554878887 -0.000000003992 -664.559554879199 -0.000000000312 -664.559554879248 -0.000000000049 -664.559554879245 0.000000000003 -664.559554879 18 6.625603547338e+02 -3.299710943514e+03 1.098597575087e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 983040000 MDV= 886866146 LenX= 886866146 LenY= 886838149 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.13181674e-01 2.07300773e+00 4.26633313e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020700988 0.033901120 0.008738811 0.002301102 -0.038134912 -0.009727193 0.008174747 -0.022724056 -0.005846242 0.004240987 0.007700786 0.000355851 -0.011780818 0.015772192 0.003924862 0.009600376 -0.014466299 0.000100006 -0.000774101 0.002602751 -0.001850510 0.018940608 0.012325843 0.008603642 -0.103126072 0.029295828 0.006017202 -0.000129296 0.004733106 -0.002860518 0.005008114 -0.042677354 -0.011256435 0.020818095 -0.011208529 -0.002749718 0.050500352 -0.005660206 -0.001171772 -0.017769508 0.009630074 0.002518091 0.004995851 0.000978082 0.001012608 -0.008985888 0.003117094 0.005166309 -0.005647795 -0.002588041 -0.005475227 0.004538143 -0.003035668 -0.002813678 -0.000397590 0.005982426 -0.004443633 -0.005435056 0.003128936 0.004903262 0.005256960 0.002475480 0.003818679 -0.004960515 0.000393103 0.000075817 0.003573497 -0.003449440 -0.000756459 0.004663252 -0.000042228 0.000068918 -0.004449119 0.013347012 0.003785820 -0.002239323 0.004199850 0.001415640 0.002382009 -0.005596950 -0.001554133 0.103126072 0.016875462 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -664.578958395716 -664.578995588427 -0.000037192712 -664.578993770980 0.000001817447 -664.578995924346 -0.000002153366 -664.578995956771 -0.000000032425 -664.578995966483 -0.000000009712 -664.578995968463 -0.000000001980 -664.578995968509 -0.000000000046 -664.578995968524 -0.000000000015 -664.578995968517 0.000000000007 -664.578995969 10 6.614772751468e+02 -3.265796505919e+03 1.082414287847e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 983040000 MDV= 886866146 LenX= 886866146 LenY= 886838149 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= 13861 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.829229 -18.727179 -14.061353 -14.035671 -14.023117 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13239 0.85928 0.95601 0.89633 0.99476 1.20618 1.21815 0.17142 0.36836 0.45232 1.13253 0.85919 0.97739 0.83972 1.30072 1.02005 1.05986 0.45126 0.22759 0.37972 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-819.1192 -592.7452 -305.9944 17.5582 -27.0446 15.5205 0 -664.578996 3.641E-9 7.565E-5 12.0721579,-5.7200706,-6.3520873,-12.4734315,-3.4664998,0.6155971 C01 [X(C9H13N3O2)] -0.1539693 2.0569087 0.4118856 @ 0.000176257 -0.000227367 -0.000145137 0.000003867 -0.000070279 0.000007255 0.000094056 0.000029459 -0.000038936 0.000162917 0.000020134 -0.000007591 -0.000016791 0.000043402 0.000025110 0.000054796 0.000078709 -0.000127786 0.000002390 0.000000975 0.000090833 -0.000180993 -0.000172213 0.000176906 -0.000114427 0.000183042 0.000056244 -0.000002557 -0.000013517 -0.000016240 -0.000122297 -0.000043643 -0.000037252 0.000160207 0.000048261 0.000009802 -0.000138244 0.000136356 0.000081779 -0.000039252 0.000031447 -0.000066442 0.000001828 -0.000021968 -0.000009556 -0.000089481 -0.000023527 0.000031025 -0.000032166 0.000014512 -0.000032163 0.000025061 -0.000001955 -0.000024097 0.000006663 0.000003263 -0.000034321 -0.000022456 -0.000000514 0.000017214 0.000029911 -0.000006705 0.000018898 0.000024944 -0.000035987 -0.000006745 -0.000006034 0.000006079 0.000001051 0.000066821 -0.000059769 -0.000004196 -0.000027637 0.000091578 0.000041006 0.000002554 -0.000001542 -0.000004090 -0.000019936 -0.000008229 -0.000002571 182.11519999999996 AuxInfo=1/0/N:10,7,12,6,11,13,8,9,14,5,3,4,2,1/CRV:3.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:27OO1N2NNCCC3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s1s8;s7;s9;s11;s1s12;s2s4s5;s6;s6;s7;s7;s10;s10;s10;s11;s12;s13;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000226789 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H13N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11519999999996 0 1 AuxInfo=1/0/N:10,7,12,6,11,13,8,9,14,5,3,4,2,1/CRV:3.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:27OO1N2NNCCC3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s1s8;s7;s9;s11;s1s12;s2s4s5;s6;s6;s7;s7;s10;s10;s10;s11;s12;s13;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6288.inp" -scrdir="/scratch/" chk=000226789-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 000226789 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000227 0.000076 0.014840 0.003295 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.058835e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 857.3259188866 166 388 166 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11519999999996 AuxInfo=1/0/N:10,7,12,6,11,13,8,9,14,5,3,4,2,1/CRV:3.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:27OO1N2NNCCC3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s1s8;s7;s9;s11;s1s12;s2s4s5;s6;s6;s7;s7;s10;s10;s10;s11;s12;s13;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.366483 0.000000 3.631905 2.813197 0.000000 4.780165 2.370510 1.378315 0.000000 7.119446 2.333039 3.621313 2.340082 0.000000 2.844749 5.134198 2.543309 2.883687 4.988466 0.000000 3.582672 5.694806 3.371719 3.494576 5.330206 1.557401 0.000000 2.455127 4.138873 1.328124 2.326422 4.664742 1.523627 2.564480 0.000000 1.419827 4.988409 2.350599 3.631653 5.950105 2.571233 3.456450 1.459751 0.000000 4.657614 6.926327 4.749756 4.632645 6.136685 2.570713 1.542965 3.931757 4.810171 0.000000 2.291154 5.101716 2.992331 4.370428 6.542140 3.934039 4.728927 2.626063 1.393400 6.143272 0.000000 2.286510 6.539827 4.357893 5.726919 7.951554 4.764515 5.476431 3.733001 2.284175 6.759718 1.442090 0.000000 1.406765 7.152921 4.613568 5.891126 8.215591 4.239532 4.893306 3.631451 2.266266 5.971783 2.276827 1.386915 0.000000 6.030375 1.255366 2.413833 1.419267 1.398379 4.302726 4.810365 3.620535 4.761984 5.899972 5.216260 6.644004 7.019285 0.000000 2.395268 6.068449 3.371819 3.889451 6.008912 1.103186 2.176793 2.152521 2.657221 2.807847 4.033423 4.564584 3.775431 5.299265 0.000000 3.806682 4.992220 2.787491 2.665454 4.454532 1.111272 2.194247 2.180598 3.425250 2.771059 4.723584 5.653060 5.187084 4.004599 1.769857 0.000000 4.303337 5.054762 3.161249 3.011542 4.586418 2.200393 1.108222 2.788092 3.853302 2.185920 4.977803 5.911712 5.552670 4.154840 3.097410 2.590826 0.000000 3.147924 6.175626 3.735970 4.167245 6.133234 2.176400 1.105890 2.801894 3.239294 2.182198 4.394103 4.938580 4.299039 5.454576 2.491340 3.094705 1.771240 0.000000 5.400723 7.508400 5.491194 5.326463 6.657786 3.536062 2.198753 4.754714 5.569573 1.104979 6.832178 7.409758 6.631070 6.497999 3.816333 3.797396 2.525704 2.533381 0.000000 5.335494 6.800594 4.885573 4.491367 5.685441 2.839939 2.202474 4.247150 5.337043 1.107147 6.690345 7.434016 6.709824 5.666441 3.189992 2.584685 2.563308 3.111255 1.786642 0.000000 4.451822 7.674771 5.278958 5.343053 7.003352 2.830929 2.196623 4.258935 4.909457 1.105773 6.262912 6.678343 5.708151 6.685188 2.618011 3.109462 3.109817 2.540686 1.786188 1.785833 0.000000 3.336098 4.436063 2.903489 4.219102 6.171428 4.503563 5.282584 3.029835 2.202023 6.765260 1.087220 2.278381 3.333840 4.787490 4.797803 5.162376 5.325373 5.047167 7.430526 7.225841 7.018590 0.000000 3.336154 7.191398 5.260235 6.638341 8.788760 5.848207 6.528453 4.764500 3.337819 7.820000 2.267926 1.088343 2.210142 7.440527 5.644378 6.724327 6.923234 5.941518 8.433939 8.514098 7.727766 2.762686 0.000000 2.116418 8.214123 5.614794 6.845227 9.182557 4.897735 5.448644 4.538439 3.268430 6.331393 3.355461 2.284009 1.086195 8.028334 4.251637 5.844519 6.223396 4.779739 6.943179 7.127376 5.900068 4.397296 2.791328 0.000000 4.932357 3.269667 2.103337 1.028555 2.489950 2.518341 3.002944 2.560650 4.005897 3.885948 4.978731 6.237463 6.183523 2.124549 3.549920 2.035216 2.553421 3.880798 4.601672 3.586826 4.637820 5.003708 7.220854 7.046480 0.000000 7.182770 3.263789 3.936543 2.560495 1.017943 4.760872 5.006973 4.757970 6.150416 5.583659 6.927602 8.286099 8.384962 2.147195 5.761887 4.087784 4.297996 5.923016 6.089234 4.997962 6.461759 6.701212 9.195205 9.288611 2.278273 0.000000 8.027787 2.537396 4.452950 3.263515 1.016615 5.991513 6.312089 5.582604 6.802889 7.115779 7.271712 8.703185 9.066438 2.061968 7.009518 5.463239 5.520586 7.084744 7.588846 6.647096 8.003369 6.787265 9.480537 10.060748 3.503596 1.752784 0.000000 C9H13N3O2 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 0 182.11519999999996 AuxInfo=1/0/N:10,7,12,6,11,13,8,9,14,5,3,4,2,1/CRV:3.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:27OO1N2NNCCC3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s1s8;s7;s9;s11;s1s12;s2s4s5;s6;s6;s7;s7;s10;s10;s10;s11;s12;s13;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8441658 0.4047629 0.2815316 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= 6105 NPrTT= 31209 LenC2= 5555 LenP2D= 18540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.60D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 161 161 161 161 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -664.254969764765 -664.060202188418 0.194767576347 -664.466992201374 -0.406790012956 -664.534347558171 -0.067355356797 -664.561285138786 -0.026937580614 -664.577784536304 -0.016499397519 -664.578933086619 -0.001148550314 -664.578981951149 -0.000048864531 -664.578991299228 -0.000009348078 -664.578992657444 -0.000001358216 -664.578992784507 -0.000000127063 -664.578992595727 0.000000188779 -664.578992954892 -0.000000359165 -664.578993012040 -0.000000057147 -664.578993027441 -0.000000015401 -664.578993028655 -0.000000001214 -664.578993028687 -0.000000000032 -664.578993028689 -0.000000000003 -664.578993029 18 6.614772814681e+02 -3.265796466421e+03 1.082414273038e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 939524096 MDV= 843349966 LenX= 843349966 LenY= 843321969 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407269. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.06D-15 1.19D-09 XBig12= 6.87D+02 2.39D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.06D-15 1.19D-09 XBig12= 2.42D+02 4.01D+00. 81 vectors produced by pass 2 Test12= 7.06D-15 1.19D-09 XBig12= 9.81D-01 1.03D-01. 81 vectors produced by pass 3 Test12= 7.06D-15 1.19D-09 XBig12= 4.43D-04 2.02D-03. 51 vectors produced by pass 4 Test12= 7.06D-15 1.19D-09 XBig12= 8.24D-08 2.56D-05. 7 vectors produced by pass 5 Test12= 7.06D-15 1.19D-09 XBig12= 5.24D-12 2.63D-07. 2 vectors produced by pass 6 Test12= 7.06D-15 1.19D-09 XBig12= 6.97D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 384 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.520 7.344 135.109 -1.354 -10.574 70.291 421.861 -1.879 246.938 1.113 -34.981 112.787 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1156.300S Mon Jan 8 18:08:51 2018 -18.82923 -18.72718 -14.06135 -14.03567 -14.02312 -10.03057 -9.96004 -9.95416 -9.95233 -9.91446 -9.91001 -9.90815 -9.90315 -9.89410 -1.01526 -0.96863 -0.91908 -0.83583 -0.77919 -0.72979 -0.71997 -0.68728 -0.64211 -0.59349 -0.55453 -0.54643 -0.53527 -0.52501 -0.50310 -0.48422 -0.45423 -0.43596 -0.42208 -0.40542 -0.39779 -0.39027 -0.37571 -0.36855 -0.35840 -0.35099 -0.34610 -0.33191 -0.32366 -0.31674 -0.30574 -0.29725 -0.24992 -0.23899 -0.22939 -0.22729 -0.20991 -0.17866 -0.07302 -0.00699 0.01457 0.01741 0.05199 0.06731 0.07453 0.08620 0.10153 0.11056 0.11107 0.11834 0.12432 0.13561 0.14268 0.14892 0.15215 0.16028 0.16747 0.17318 0.17797 0.18672 0.20755 0.21694 0.23450 0.23706 0.25106 0.25147 0.25982 0.26980 0.27912 0.28480 0.29630 0.30074 0.30698 0.31727 0.32516 0.32767 0.33193 0.34589 0.35954 0.36709 0.37702 0.38153 0.38936 0.39795 0.41353 0.42901 0.44689 0.45137 0.46220 0.46793 0.47841 0.50651 0.51458 0.52647 0.54422 0.55842 0.57195 0.59071 0.60810 0.62238 0.65415 0.65719 0.66944 0.69264 0.75956 0.78864 0.79130 0.80162 0.82341 0.84611 0.86033 0.87533 0.88638 0.91485 0.92097 0.93097 0.95607 0.96669 0.99722 1.02918 1.04286 1.06191 1.08774 1.09920 1.11222 1.13300 1.13612 1.15502 1.16301 1.21457 1.25822 1.29744 1.35169 1.38056 1.45778 1.52280 1.65589 1.76508 22.34700 22.35839 22.44289 22.53209 22.57512 22.63120 22.65049 22.66891 22.72737 31.41979 31.43882 31.54321 41.51641 41.54597 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N N N C C C C C C C C C H H H H H H H H H H H H H -0.255189 -0.248030 0.038684 -0.387364 -0.651815 -0.499661 -0.358944 0.049546 0.247494 -0.679317 -0.369042 -0.258405 -0.181102 0.295981 0.261416 0.188109 0.203475 0.235904 0.226554 0.199381 0.220444 0.287304 0.253462 0.258134 0.277900 0.299930 0.345152 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 O O N N N C C C C C C C C C -0.255189 -0.248030 0.038684 -0.109464 -0.006733 -0.050136 0.080435 0.049546 0.247494 -0.032938 -0.081738 -0.004944 0.077032 0.295981 0.00000 1.64234980e-01 2.05720197e+00 -4.06415954e-01 2.18520340e+02 7.34399773e+00 1.35109290e+02 -1.35433611e+00 -1.05744131e+01 7.02907879e+01 -6.4204 -0.0008 -0.0005 0.0005 4.0054 7.5762 29.8499 34.9494 51.0247 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.8379 34.4842 51.0096 67.6603 79.4762 81.0822 160.1156 189.0537 208.7807 227.0840 259.8644 279.8838 313.9067 334.0517 358.4433 455.5916 481.7804 508.6397 531.5114 581.6381 590.7045 638.4162 674.7319 708.2633 714.6506 723.0970 752.9247 828.5662 863.4909 871.6840 876.2397 889.9545 891.9340 928.6583 997.1689 1019.5750 1041.8253 1046.9288 1053.4264 1090.6539 1109.4994 1136.6691 1141.4906 1206.5040 1223.2633 1276.6699 1287.1443 1289.8859 1319.1713 1341.6601 1364.4723 1391.3554 1461.3333 1474.4579 1475.5270 1478.3441 1487.5513 1504.1596 1559.1677 1580.5136 1604.5369 1683.3197 2956.8467 2973.8710 2986.3582 3036.6044 3063.5488 3074.9200 3079.8013 3221.8752 3245.8852 3268.0688 3407.8974 3538.3027 3696.5105 4.2715 3.5175 4.5020 4.7146 1.7273 4.9981 5.5544 2.7719 3.2171 1.2663 1.9542 2.9761 4.2536 2.9751 3.1086 3.7379 1.1621 3.3413 1.5026 3.4421 3.1939 5.2932 4.4110 7.3047 1.3421 2.1170 1.4224 1.3060 3.2327 4.3640 1.4750 2.1447 1.5201 2.8364 1.7972 2.2933 2.4950 2.3927 2.6385 2.1701 1.9230 1.9803 3.4207 1.6964 1.4190 1.3361 1.4324 2.0337 2.5067 1.4654 2.7060 1.2117 1.6920 1.0489 2.0752 1.0904 1.2273 1.3513 8.6227 6.8830 1.2225 5.3939 1.0690 1.0362 1.0635 1.0960 1.0944 1.0992 1.0999 1.0916 1.0992 1.1080 1.0745 1.0460 1.1034 0.0022 0.0025 0.0069 0.0127 0.0064 0.0194 0.0839 0.0584 0.0826 0.0385 0.0778 0.1374 0.2469 0.1956 0.2353 0.4571 0.1589 0.5093 0.2501 0.6861 0.6566 1.2711 1.1832 2.1589 0.4038 0.6522 0.4751 0.5283 1.4201 1.9537 0.6672 1.0008 0.7125 1.4412 1.0529 1.4046 1.5955 1.5452 1.7251 1.5209 1.3947 1.5075 2.6261 1.4549 1.2510 1.2830 1.3982 1.9936 2.5702 1.5542 2.9683 1.3821 2.1288 1.3435 2.6620 1.4040 1.6002 1.8013 12.3504 10.1303 1.8544 9.0050 5.5064 5.3994 5.5884 5.9546 6.0519 6.1232 6.1466 6.6764 6.8234 6.9722 7.3525 7.7154 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