Gaussian 09 GINC-KIMIK2023 CBGUSER 000217075 EM64L-G09RevD.01 21-Nov-2017 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 315.2653609999999 0 1 AuxInfo=1/0/N:18,16,17,14,13,11,12,15,9,10,8,6,7,5,4,3,1,2/E:(2,3)(12,13)/CRV:7.3,8.3,9.2,10.2,15.4,16.1/rA:33SSS1P4OOOON2N2CC3CCC3CCCHHHHHHHHHHHHHHH/rB:;;s1s3;;s4;s4;;;s9;s1;s2s9s11;s5;s8s13;s2s5s10;s6;s7;s8;s11;s11;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22750.inp" -scrdir="/scratch/" chk=000217075.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 000217075 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 32 32 32 31 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R30 R31 R32 R33 1 1 2 2 3 4 4 5 5 6 7 8 8 9 9 10 11 11 11 13 13 13 14 14 16 16 16 17 17 17 18 18 18 4 11 12 15 4 6 7 13 15 16 17 14 18 10 12 15 12 19 20 14 21 22 23 24 25 26 27 28 29 30 31 32 33 2.074 1.8383 1.7966 1.7727 1.901 1.6726 1.6628 1.4873 1.3277 1.4519 1.4453 1.4339 1.4426 1.3468 1.3244 1.3451 1.4653 1.1203 1.1152 1.5249 1.1023 1.1054 1.1088 1.1068 1.0984 1.1002 1.0956 1.101 1.0985 1.0953 1.0936 1.0946 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 4 12 1 1 1 3 3 6 13 4 4 14 10 9 1 1 1 12 12 19 2 2 9 5 5 5 14 14 21 8 8 8 13 13 23 2 2 5 6 6 6 25 25 26 7 7 7 28 28 29 8 8 8 31 31 32 1 2 4 4 4 4 4 4 5 6 7 8 9 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 11 15 3 6 7 6 7 7 15 16 17 18 12 15 12 19 20 19 20 20 9 11 11 14 21 22 21 22 22 13 23 24 23 24 24 5 10 10 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 101.7944 86.221 121.0102 97.1306 98.5252 117.8226 117.6755 100.4454 116.3109 115.5501 117.853 114.3749 115.6155 112.7179 109.6207 105.4254 112.5114 111.0826 112.5814 105.3222 111.9543 122.5422 125.4853 102.7797 107.8181 108.1785 114.1918 113.0747 110.2461 110.9305 101.8432 111.0183 111.4525 111.4525 109.7684 117.1817 113.4859 129.3302 112.0387 103.0098 110.0731 109.0791 112.2071 110.0366 101.8563 111.6355 111.3027 109.8924 110.2266 111.5249 109.9457 111.0617 102.4883 111.0715 110.9914 110.9871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 4 4 4 15 15 12 12 1 3 7 1 3 6 15 15 15 13 13 4 4 4 4 4 4 18 18 18 14 14 14 12 10 10 9 9 1 1 19 19 20 20 5 5 5 21 21 21 22 22 22 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 4 4 4 11 11 11 12 12 15 15 6 6 6 7 7 7 13 13 13 15 15 16 16 16 17 17 17 14 14 14 18 18 18 10 12 12 15 15 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 3 6 7 12 19 20 9 11 5 10 16 16 16 17 17 17 14 21 22 2 10 25 26 27 28 29 30 13 23 24 31 32 33 15 2 11 2 5 2 9 2 9 2 9 8 23 24 8 23 24 8 23 24 -174.749 56.6415 -45.1005 -93.0183 147.3435 33.0704 -0.6044 177.9222 -179.818 0.6678 174.1287 43.3535 -85.7938 -148.2532 -16.4278 112.8144 -179.969 -59.0199 60.1976 -178.1321 1.2919 -51.7059 -168.8005 73.8886 176.9263 59.7136 -65.6194 77.4229 -163.8728 -47.0791 69.239 -54.1011 -172.6815 0.0966 0.4277 -178.0469 -0.5881 179.9705 69.387 -112.2914 -174.5046 3.817 -56.6618 121.6598 -102.7485 144.5218 21.5069 140.7721 28.0423 -94.9725 13.6333 -99.0964 137.8888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 198 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 33 33 33 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= 11935 NPrTT= 57035 LenC2= 9689 LenP2D= 28311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.81D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00259 0.00428 0.00487 0.00561 0.00922 0.01014 0.01074 0.01201 0.01246 0.01456 0.01532 0.01596 0.02408 0.02647 0.02850 0.03646 0.05025 0.05457 0.05566 0.06008 0.07040 0.07526 0.09949 0.10076 0.10113 0.10551 0.10706 0.10725 0.11061 0.11226 0.11537 0.11852 0.12202 0.13421 0.14065 0.14314 0.15480 0.15956 0.15988 0.15997 0.16015 0.16038 0.16055 0.16150 0.16461 0.16905 0.18639 0.19868 0.20552 0.22136 0.22704 0.23169 0.23814 0.24177 0.24925 0.25059 0.25157 0.25243 0.26257 0.26457 0.27623 0.28141 0.29277 0.30677 0.31942 0.32139 0.32770 0.32975 0.33088 0.33400 0.33537 0.33589 0.33659 0.33856 0.33882 0.34018 0.34065 0.34234 0.34300 0.34401 0.35459 0.35868 0.37764 0.38421 0.39366 0.40144 0.42047 0.43490 0.49088 0.53150 0.54376 0.59064 0.60420 RFO step: Lambda=-3.13175059D-07. 1 2 3 0.00194906 0.00000230 0.00000000 0.00000115 0.00000009 0.00000009 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 R30 R31 R32 R33 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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 4.29187 3.64762 3.48379 3.45145 3.89044 3.27660 3.31083 2.84622 2.56914 2.80466 2.79539 2.75671 2.77485 2.65760 2.51860 2.52663 2.81096 2.08061 2.08043 2.88478 2.08955 2.08642 2.08838 2.10171 2.08785 2.07844 2.08531 2.07885 2.08869 2.08874 2.09790 2.09072 2.08114 1.71650 1.46019 2.05810 1.71370 1.82497 2.09767 2.03037 1.67427 2.01958 2.06080 2.06011 1.99652 1.99078 1.95229 1.97049 1.83185 1.85338 1.90210 1.98138 1.91837 1.99608 2.15276 2.13435 1.87871 1.87918 1.89224 1.95317 1.95347 1.90449 2.00083 1.82369 1.94332 1.88293 1.91206 1.89567 2.07125 2.02542 2.18650 1.92586 1.82182 1.92668 1.92515 1.93070 1.93105 1.82914 1.92851 1.93297 1.92339 1.92755 1.92065 1.93881 1.95431 1.84246 1.89708 1.91325 1.91736 3.09664 0.81671 -0.89980 -1.89010 2.32352 0.29189 -0.00617 3.13147 3.14078 0.00473 3.11153 0.85791 -1.32711 -1.54269 0.76013 2.99389 -3.12682 -1.01824 1.04003 -3.12174 0.01376 -0.97804 -3.04621 1.16146 -2.97603 1.23559 -0.89726 1.33667 -2.88927 -0.84617 0.92550 -1.19920 2.99809 -0.00267 0.00646 -3.13122 -0.00240 -3.13804 1.27200 -1.87386 -2.98300 0.15433 -0.83868 2.29865 -1.42337 2.83648 0.77580 2.79837 0.77504 -1.28565 0.65424 -1.36909 2.85341 0.00011 0.00001 0.00000 -0.00004 0.00003 0.00020 -0.00004 0.00000 0.00002 -0.00002 -0.00005 0.00005 0.00002 -0.00006 -0.00001 0.00001 0.00008 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00012 -0.00003 -0.00004 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00003 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00004 0.00004 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00007 -0.00001 -0.00003 -0.00001 -0.00004 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00000 -0.00006 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00004 -0.00002 -0.00002 0.00005 0.00000 0.00003 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00002 0.00001 -0.00002 -0.00004 -0.00003 -0.00005 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00014 0.00003 0.00002 -0.00006 0.00005 0.00011 0.00002 -0.00004 0.00000 -0.00009 -0.00014 -0.00003 -0.00001 -0.00004 0.00003 -0.00001 0.00003 -0.00005 0.00001 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00013 0.00000 -0.00007 -0.00004 0.00018 0.00001 0.00007 -0.00015 -0.00007 -0.00015 0.00004 -0.00007 -0.00002 0.00002 -0.00022 0.00031 -0.00008 0.00014 -0.00021 0.00011 -0.00001 0.00005 -0.00004 -0.00008 0.00001 0.00007 0.00007 -0.00002 -0.00005 -0.00016 0.00009 -0.00003 0.00017 -0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00006 0.00004 0.00000 -0.00001 -0.00012 0.00005 0.00000 -0.00003 0.00011 -0.00009 -0.00001 0.00002 0.00002 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00083 0.00090 0.00104 0.00007 -0.00017 -0.00041 -0.00032 -0.00039 0.00016 0.00022 -0.00025 -0.00012 -0.00010 0.00059 0.00071 0.00065 0.00016 0.00021 0.00020 -0.00011 -0.00017 0.00015 0.00011 0.00003 -0.00009 0.00003 -0.00005 0.00001 0.00018 0.00019 -0.00004 -0.00004 -0.00002 -0.00018 0.00036 0.00043 -0.00008 -0.00002 -0.00052 -0.00059 -0.00018 -0.00025 -0.00008 -0.00015 -0.00001 -0.00015 -0.00020 -0.00002 -0.00015 -0.00020 0.00001 -0.00013 -0.00018 0.00032 0.00013 0.00005 -0.00016 0.00006 0.00050 -0.00011 -0.00001 0.00005 -0.00018 -0.00021 0.00010 0.00001 -0.00012 0.00002 0.00006 0.00017 0.00001 0.00001 0.00004 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00004 0.00006 0.00002 0.00003 0.00001 0.00000 0.00001 0.00001 0.00037 -0.00002 -0.00009 0.00007 0.00009 0.00008 -0.00008 -0.00004 0.00017 0.00005 0.00005 0.00001 0.00002 -0.00003 0.00005 -0.00017 0.00013 -0.00028 0.00026 0.00000 -0.00002 0.00001 0.00001 -0.00014 0.00008 -0.00002 0.00019 -0.00012 0.00002 -0.00015 0.00013 -0.00006 0.00010 -0.00001 0.00002 -0.00008 0.00006 0.00002 0.00014 0.00009 0.00007 -0.00010 -0.00008 -0.00012 0.00011 0.00041 -0.00006 -0.00014 -0.00010 -0.00020 -0.00001 -0.00003 0.00008 -0.00001 -0.00002 -0.00001 -0.00036 -0.00046 -0.00045 -0.00001 0.00042 0.00044 0.00064 -0.00014 -0.00110 -0.00042 -0.00278 -0.00277 -0.00268 0.00145 0.00134 0.00137 0.00030 0.00049 0.00054 0.00034 -0.00042 0.00252 0.00252 0.00258 -0.00035 -0.00045 -0.00044 0.00054 0.00066 0.00073 -0.00021 -0.00017 -0.00019 0.00040 -0.00074 0.00003 0.00012 0.00086 -0.00011 -0.00095 -0.00048 -0.00132 -0.00051 -0.00135 0.00089 0.00075 0.00068 0.00078 0.00064 0.00056 0.00070 0.00056 0.00049 0.00046 0.00017 0.00007 -0.00022 0.00010 0.00061 -0.00009 -0.00005 0.00005 -0.00027 -0.00035 0.00007 0.00000 -0.00016 0.00005 0.00005 0.00020 -0.00003 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00005 0.00003 0.00004 0.00002 0.00006 0.00003 0.00000 0.00002 0.00000 0.00049 -0.00002 -0.00016 0.00003 0.00027 0.00008 -0.00001 -0.00019 0.00010 -0.00010 0.00009 -0.00006 0.00000 -0.00002 -0.00017 0.00014 0.00005 -0.00015 0.00004 0.00011 -0.00003 0.00006 -0.00003 -0.00023 0.00009 0.00005 0.00026 -0.00014 -0.00003 -0.00031 0.00022 -0.00009 0.00026 -0.00004 0.00000 -0.00007 0.00007 -0.00001 0.00020 0.00013 0.00007 -0.00011 -0.00020 -0.00007 0.00011 0.00038 0.00005 -0.00024 -0.00010 -0.00018 0.00001 -0.00002 0.00005 -0.00001 0.00000 -0.00002 0.00048 0.00045 0.00059 0.00006 0.00024 0.00003 0.00032 -0.00053 -0.00094 -0.00020 -0.00302 -0.00289 -0.00278 0.00204 0.00205 0.00202 0.00047 0.00070 0.00074 0.00023 -0.00059 0.00267 0.00263 0.00261 -0.00045 -0.00042 -0.00048 0.00055 0.00085 0.00092 -0.00025 -0.00022 -0.00021 0.00022 -0.00038 0.00046 0.00004 0.00084 -0.00063 -0.00154 -0.00065 -0.00157 -0.00059 -0.00150 0.00088 0.00060 0.00048 0.00076 0.00049 0.00036 0.00071 0.00044 0.00031 4.29234 3.64779 3.48386 3.45123 3.89054 3.27722 3.31074 2.84617 2.56919 2.80439 2.79504 2.75678 2.77485 2.65744 2.51865 2.52667 2.81116 2.08057 2.08045 2.88478 2.08954 2.08644 2.08837 2.10169 2.08790 2.07848 2.08535 2.07887 2.08875 2.08877 2.09790 2.09074 2.08115 1.71699 1.46017 2.05794 1.71372 1.82524 2.09775 2.03036 1.67409 2.01968 2.06070 2.06019 1.99646 1.99078 1.95228 1.97031 1.83199 1.85343 1.90195 1.98143 1.91847 1.99605 2.15282 2.13431 1.87849 1.87927 1.89229 1.95343 1.95333 1.90446 2.00052 1.82391 1.94323 1.88320 1.91202 1.89567 2.07118 2.02549 2.18649 1.92606 1.82194 1.92675 1.92504 1.93050 1.93098 1.82925 1.92889 1.93302 1.92316 1.92745 1.92047 1.93882 1.95429 1.84250 1.89706 1.91326 1.91734 3.09712 0.81715 -0.89922 -1.89005 2.32376 0.29193 -0.00585 3.13094 3.13984 0.00453 3.10851 0.85503 -1.32989 -1.54065 0.76218 2.99591 -3.12635 -1.01754 1.04076 -3.12151 0.01317 -0.97537 -3.04358 1.16407 -2.97647 1.23517 -0.89775 1.33722 -2.88843 -0.84525 0.92525 -1.19942 2.99788 -0.00245 0.00608 -3.13077 -0.00235 -3.13720 1.27137 -1.87540 -2.98366 0.15276 -0.83927 2.29715 -1.42250 2.83709 0.77628 2.79913 0.77552 -1.28529 0.65495 -1.36866 2.85372 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000198 0.000030 0.008777 0.001949 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.253147e-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 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 4 5 5 6 7 8 8 9 9 10 11 11 11 13 13 13 14 14 16 16 16 17 17 17 18 18 18 4 11 12 15 4 6 7 13 15 16 17 14 18 10 12 15 12 19 20 14 21 22 23 24 25 26 27 28 29 30 31 32 33 2.2712 1.9302 1.8435 1.8264 2.0587 1.7339 1.752 1.5062 1.3595 1.4842 1.4793 1.4588 1.4684 1.4063 1.3328 1.337 1.4875 1.101 1.1009 1.5266 1.1057 1.1041 1.1051 1.1122 1.1048 1.0999 1.1035 1.1001 1.1053 1.1053 1.1102 1.1064 1.1013 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 4 12 1 1 1 3 3 6 13 4 4 14 10 9 1 1 1 12 12 19 2 2 9 5 5 5 14 14 21 8 8 8 13 13 23 2 2 5 6 6 6 25 25 26 7 7 7 28 28 29 8 8 8 31 31 32 1 2 4 4 4 4 4 4 5 6 7 8 9 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 11 15 3 6 7 6 7 7 15 16 17 18 12 15 12 19 20 19 20 20 9 11 11 14 21 22 21 22 22 13 23 24 23 24 24 5 10 10 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 98.3481 83.6626 117.9205 98.1875 104.563 120.1875 116.3314 95.9288 115.7136 118.0749 118.0354 114.3921 114.0631 111.8581 112.9006 104.9575 106.1909 108.9823 113.525 109.9142 114.3668 123.3438 122.289 107.6424 107.6693 108.4176 111.9083 111.9254 109.1194 114.639 104.4898 111.3442 107.884 109.5529 108.614 118.6739 116.0479 125.2774 110.3436 104.3823 110.3905 110.3029 110.6209 110.6412 104.8022 110.4955 110.751 110.2022 110.4405 110.0449 111.0856 111.9738 105.5651 108.6945 109.6214 109.8566 -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|-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 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 11 11 11 4 4 4 15 15 12 12 1 3 7 1 3 6 15 15 15 13 13 4 4 4 4 4 4 18 18 18 14 14 14 12 10 10 9 9 1 1 19 19 20 20 5 5 5 21 21 21 22 22 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 4 4 4 11 11 11 12 12 15 15 6 6 6 7 7 7 13 13 13 15 15 16 16 16 17 17 17 14 14 14 18 18 18 10 12 12 15 15 12 12 12 12 12 12 14 14 14 14 14 14 14 14 3 6 7 12 19 20 9 11 5 10 16 16 16 17 17 17 14 21 22 2 10 25 26 27 28 29 30 13 23 24 31 32 33 15 2 11 2 5 2 9 2 9 2 9 8 23 24 8 23 24 8 23 177.4244 46.7938 -51.555 -108.2949 133.1277 16.7243 -0.3534 179.42 179.9536 0.2709 178.2778 49.1548 -76.0376 -88.3895 43.552 171.5371 -179.1534 -58.3407 59.5891 -178.8623 0.7884 -56.0378 -174.535 66.5466 -170.5138 70.7942 -51.4095 76.5858 -165.5433 -48.4821 53.0271 -68.7094 171.7782 -0.1528 0.3703 -179.4058 -0.1373 -179.7962 72.8799 -107.3642 -170.9136 8.8423 -48.0528 131.703 -81.5531 162.5185 44.45 160.3348 44.4064 -73.662 37.4852 -78.4432 -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 = 0.0001|-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 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 0 0 0 0 0 315.2653609999999 AuxInfo=1/0/N:18,16,17,14,13,11,12,15,9,10,8,6,7,5,4,3,1,2/E:(2,3)(12,13)/CRV:7.3,8.3,9.2,10.2,15.4,16.1/rA:33SSS1P4OOOON2N2CC3CCC3CCCHHHHHHHHHHHHHHH/rB:;;s1s3;;s4;s4;;;s9;s1;s2s9s11;s5;s8s13;s2s5s10;s6;s7;s8;s11;s11;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.569612 0.000000 3.460837 5.307523 0.000000 2.073991 3.694445 1.900953 0.000000 5.934489 2.656231 7.682875 6.259147 0.000000 2.821395 2.365995 3.062557 1.672608 4.807072 0.000000 2.844106 4.177350 3.052037 1.662831 6.822831 2.563416 0.000000 8.658954 5.697640 10.059076 8.971566 3.217664 7.497649 9.801393 0.000000 3.702524 2.600156 6.727565 4.999800 3.532154 4.376421 5.275775 6.338773 0.000000 4.734898 2.617662 7.433464 5.778351 2.415745 4.816744 6.178696 5.068159 1.346821 0.000000 1.838323 2.864788 4.846707 3.039653 5.157271 3.125674 3.005765 8.185571 2.480798 3.660271 0.000000 2.708449 1.796557 5.515541 3.729347 3.735542 3.136285 3.989388 6.759552 1.324407 2.260599 1.465328 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4.586740 6.771759 1.332786 2.298395 1.487497 0.000000 7.265587 4.135935 9.854748 8.340644 1.506153 7.193796 9.092372 2.513016 4.195096 2.797867 6.279692 4.792717 0.000000 8.535390 5.186812 10.806646 9.410535 2.447972 8.129374 10.224454 1.458787 5.677018 4.296798 7.628344 6.146824 1.526559 0.000000 4.966400 1.826430 7.602522 5.968421 1.359528 4.889767 6.671501 4.395247 2.272790 1.337033 3.924280 2.447684 2.427686 3.705000 0.000000 4.499781 3.987085 3.722574 2.762494 6.442092 1.484162 3.237295 9.000379 6.112184 6.600992 4.524197 4.806106 7.934998 8.674614 5.794800 0.000000 3.935230 6.425401 3.593044 2.773812 9.142969 4.003956 1.479258 12.071907 6.836290 8.030079 4.366582 5.736886 10.399576 11.590299 7.972480 4.567480 0.000000 8.288123 5.192521 9.891138 8.895583 3.130900 7.641215 10.034263 1.468388 6.420439 5.248318 7.885464 6.523222 3.186153 2.460382 4.307736 8.051689 11.414844 0.000000 2.456640 3.846557 5.852524 3.990201 5.848336 4.195907 3.930652 8.790122 2.564463 3.953476 1.101009 2.119035 6.696372 8.129745 4.491434 5.546439 4.626246 8.600613 0.000000 2.474453 3.155555 4.913955 2.864610 5.659725 2.685852 2.625724 8.732300 3.281053 4.398317 1.100918 2.175310 6.807287 8.074231 4.417348 3.876905 3.737333 8.324337 1.802767 0.000000 7.491032 4.422393 10.279774 8.617922 2.121825 7.488085 9.175289 3.444023 4.064974 2.710659 6.265602 4.814029 1.105740 2.193784 2.677412 8.249626 10.447918 4.229255 6.553937 6.751709 0.000000 7.090469 4.427513 9.831292 8.396818 2.130323 7.428997 9.256411 2.671905 4.094100 2.746846 6.286985 4.833765 1.104088 2.192735 2.697393 8.313245 10.495034 3.386261 6.625298 6.967024 1.800392 0.000000 9.391590 6.125354 11.825140 10.376582 3.382232 9.125155 11.128669 2.038648 6.287281 4.883298 8.400339 6.914563 2.141920 1.105121 4.523175 9.699237 12.470730 3.344852 8.801712 8.874480 2.410099 2.629398 0.000000 8.713901 5.111191 10.757405 9.343545 2.560875 7.925310 10.074243 2.132141 5.980554 4.669883 7.723478 6.277658 2.168813 1.112176 3.870693 8.299492 11.486288 2.669432 8.303379 8.023243 2.624557 3.089773 1.800792 0.000000 4.886971 4.717391 3.264267 2.974609 7.079663 2.136245 3.737604 9.413044 6.891674 7.354260 5.283461 5.589382 8.577981 9.242673 6.506490 1.104843 4.890315 8.342856 6.309598 4.740362 8.998272 8.896004 10.303028 8.889724 0.000000 5.047237 3.588641 4.701088 3.652797 5.764123 2.055086 4.139695 8.230607 5.983175 6.252855 4.800397 4.757898 7.263590 7.878731 5.296060 1.099866 5.538267 7.278620 5.854197 4.209683 7.592550 7.745808 8.904124 7.415683 1.809330 0.000000 4.937646 4.676736 4.064618 3.059114 7.172255 2.135812 2.912598 9.860864 6.576129 7.173180 4.793989 5.272149 8.642264 9.421484 6.461070 1.103496 4.133788 8.978693 5.711459 3.946465 8.844206 9.070011 10.408575 8.998251 1.815802 1.811933 0.000000 4.821213 6.945342 4.560797 3.666480 9.631758 4.608132 2.056665 12.644928 7.321526 8.513330 4.902237 6.254629 10.878749 12.063339 8.469281 4.981330 1.100079 12.030338 5.079610 4.122214 10.838970 11.052197 12.914682 11.895039 5.406801 5.890536 4.330267 0.000000 3.597555 6.554361 3.973405 3.105581 9.193747 4.488606 2.134199 12.111600 6.552465 7.836193 4.131303 5.589124 10.355896 11.631016 7.949286 5.313826 1.105288 11.538999 4.168628 3.725379 10.376387 10.353507 12.468254 11.626045 5.661745 6.238072 5.013687 1.808762 0.000000 4.421297 7.023787 3.073925 2.953867 9.764703 4.327597 2.137413 12.585075 7.643583 8.791746 5.183324 6.497108 11.068706 12.204969 8.647133 4.715030 1.105314 11.826410 5.529278 4.615449 11.202769 11.141522 13.129746 12.094432 4.789160 5.773039 4.322510 1.811404 1.811316 0.000000 8.553283 5.198765 9.928249 8.912803 3.280383 7.512686 9.964441 2.135781 6.749520 5.609846 8.051598 6.717724 3.564361 2.699025 4.515364 7.734606 11.391800 1.110163 8.833196 8.350371 4.484138 4.051133 3.611303 2.427907 8.040971 6.862031 8.618189 11.941657 11.614800 11.797580 0.000000 7.216962 4.303406 8.868980 7.878100 2.592215 6.705894 9.067794 2.143820 5.568194 4.511816 6.913934 5.595772 2.993945 2.828816 3.548173 7.227380 10.420612 1.106359 7.647300 7.393397 4.075177 3.055191 3.828114 3.113231 7.511555 6.542041 8.180683 11.075758 10.514592 10.820068 1.801069 0.000000 8.938948 6.084255 10.351863 9.533684 4.177989 8.350254 10.782597 2.058366 7.307679 6.172784 8.716713 7.398656 4.155277 3.358610 5.282397 8.733723 12.138934 1.101294 9.441628 9.190614 5.212443 4.179531 4.072989 3.635410 8.910106 7.993241 9.710331 12.807862 12.257281 12.482157 1.807327 1.806820 0.000000 0.5896013 0.1093894 0.1010926 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= 225 225 225 225 226 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11935 NPrTT= 57035 LenC2= 9309 LenP2D= 26966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.01D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 219 219 219 219 219 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2257.94881462520 -2257.28202362812 0.666790997077 -2258.07610465709 -0.794081028968 -2258.27219398581 -0.196089328720 -2258.28296001491 -0.010766029103 -2258.31610966791 -0.033149653005 -2258.31909528640 -0.002985618481 -2258.31925823298 -0.000162946582 -2258.31934118948 -0.000082956505 -2258.31934577524 -0.000004585761 -2258.31931381701 0.000031958237 -2258.31931374745 0.000000069554 -2258.31931456253 -0.000000815073 -2258.31931470516 -0.000000142638 -2258.31931477176 -0.000000066595 -2258.31931477878 -0.000000007023 -2258.31931477896 -0.000000000181 -2258.31931477905 -0.000000000083 -2258.31931477908 -0.000000000035 -2258.31931478 19 2.252676371700e+03 -9.341922790340e+03 2.830568204243e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04115997e+00 1.17241924e+00 -1.66578605e+00 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 16 16 16 15 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004363250 -0.032240688 0.048923277 -0.004902025 0.022104625 -0.013245987 0.044053005 0.053413844 0.048281852 -0.018636518 -0.022022141 -0.010678124 -0.011464315 0.006169455 -0.002568044 0.001100214 0.017375167 -0.003419843 0.011811686 -0.013043902 -0.024282184 -0.016593287 0.002978077 0.003856451 0.023962918 -0.028386731 0.009975207 -0.045594498 0.013547462 -0.006762315 0.005662780 -0.026064181 -0.019780993 -0.010996613 -0.002446818 -0.006706569 0.003010387 0.003568073 -0.007371491 -0.019300915 -0.008437352 -0.005196381 0.021597648 -0.023598936 0.005068811 -0.017324822 0.008863973 -0.009107891 0.012164245 -0.012342230 -0.015938340 -0.009651175 -0.001642110 0.006532216 -0.005147711 0.010522722 -0.000393440 -0.001002201 0.004832028 0.010313696 -0.000926752 -0.001630160 0.000062404 -0.003688241 -0.000365786 -0.002408826 0.006164961 -0.002362082 -0.003020665 0.003259875 -0.002989910 -0.003349720 0.003109419 0.000883287 0.002465287 0.000270335 0.003981517 -0.003628842 0.003800836 0.002565088 -0.004788212 0.005706787 0.003691207 -0.001752660 0.002491469 0.002600370 0.002210831 0.002300012 0.006145047 -0.001252964 0.006287112 0.009016789 -0.002376485 0.008398400 -0.000265916 0.004944995 0.004440236 0.005580214 0.005394950 0.053413844 0.015105902 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2258.38405540409 -2258.38411108273 -0.000055678640 -2258.38410693819 0.000004144544 -2258.38411228584 -0.000005347654 -2258.38411229348 -0.000000007642 -2258.38411235090 -0.000000057416 -2258.38411235255 -0.000000001647 -2258.38411235304 -0.000000000487 -2258.38411235314 -0.000000000100 -2258.38411235315 -0.000000000019 -2258.38411235 10 2.250883882034e+03 -9.118876298135e+03 2.720309174851e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V -88.140090 -88.118282 -88.079111 -76.505336 -18.833285 -18.813642 -18.811881 -18.766937 -14.049533 -14.040038 -10.028390 -9.985616 -9.971506 -9.963537 -9.963055 -9.962710 -9.959052 -9.933879 -7.740768 -7.718086 -7.679597 -6.476137 -5.762061 -5.758870 -5.752085 -5.741790 -5.737116 -5.726886 -5.706024 -5.692385 -5.691896 -4.692748 -4.692180 -4.691549 -1.020078 -0.976130 -0.954896 -0.942918 -0.934827 -0.785961 -0.752777 -0.733490 -0.707986 -0.700107 -0.653062 -0.640338 -0.633394 -0.628165 -0.569931 -0.556133 -0.531890 -0.520642 -0.481372 -0.467292 -0.459285 -0.445979 -0.434970 -0.429413 -0.420591 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5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 S 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74116 1.22716 0.97989 1.00697 1.09469 0.89063 1.80189 1.79617 1.79387 0.21100 0.21175 0.21213 0.73368 0.65978 0.63303 0.76199 0.63579 0.53128 0.74113 1.22720 0.97959 1.00569 1.10376 0.87657 1.79077 1.79631 1.80631 0.21140 0.21027 0.20942 0.60771 0.68242 0.80115 0.30931 0.50077 0.83475 0.74115 1.22720 0.97908 1.00891 1.08612 0.92798 1.79960 1.79754 1.79557 0.21165 0.21215 0.21209 0.70052 0.67234 0.65218 0.78516 0.72869 0.67689 0.74240 1.22708 0.95678 1.02450 1.02063 0.60818 1.82794 1.82964 1.82857 0.16581 0.16520 0.16481 0.52976 0.55065 0.55410 0.41992 0.50493 0.30068 1.13235 0.85933 0.95048 0.88734 0.96485 1.17674 1.28659 0.14106 0.37452 0.45289 1.13248 0.85935 0.94217 0.95288 1.12881 1.08289 1.17209 0.45826 0.32827 0.41882 1.13250 0.85933 0.94403 0.94825 1.04151 1.23768 1.09770 0.28763 0.47460 0.44155 1.13240 0.85940 0.94753 0.89443 1.17727 1.12069 1.11124 0.40181 0.30302 0.31705 1.16005 0.82999 0.91367 0.78386 0.83874 1.11398 0.87535 0.00764 0.25633 0.27520 1.15997 0.83012 0.90301 0.76682 0.96867 0.95901 0.92800 0.14890 0.11326 0.31071 1.17430 0.81417 0.71292 0.87766 0.87504 0.95953 0.81923 0.13149 0.25579 0.13584 1.17460 0.81398 0.78249 0.44110 0.91803 0.78764 0.81795 -0.13846 0.11781 0.27114 1.17447 0.81410 0.75605 0.61640 0.70393 0.87678 0.99171 0.02849 0.08188 0.21462 1.17439 0.81417 0.74353 0.61853 0.92045 0.88299 0.79287 0.14587 0.12888 0.08982 1.17453 0.81405 0.79186 0.40354 0.82796 0.85488 0.82968 0.05067 0.10710 0.23264 1.17439 0.81440 0.75170 0.66937 0.97489 0.74058 0.90398 0.20119 0.08131 0.15734 1.17438 0.81442 0.75044 0.66947 0.72429 0.92525 0.97410 0.07073 0.16908 0.20698 1.17438 0.81436 0.74962 0.66609 0.87895 0.80912 0.94006 0.15238 0.12161 0.19048 0.50160 0.18957 0.49971 0.17663 0.50940 0.25424 0.50764 0.23286 0.51202 0.26161 0.50887 0.29292 0.50906 0.24834 0.51089 0.24171 0.51100 0.24372 0.51121 0.24258 0.51094 0.25339 0.50789 0.24628 0.51243 0.28808 0.51322 0.25902 0.51412 0.25569 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 29 30 31 32 33 S S S P O O O O N N C C C C C C C C H H H H H H H H H H H H H H H 0.077113 0.305463 -0.214806 0.578420 -0.226150 -0.476020 -0.464775 -0.264848 -0.054826 -0.088466 -0.755976 0.013717 -0.258437 -0.311507 -0.086902 -0.469153 -0.479150 -0.497062 0.308826 0.323654 0.236357 0.259501 0.226370 0.198211 0.242596 0.247396 0.245277 0.246212 0.235677 0.245832 0.199486 0.227768 0.230198 0.00000 7.26040773e-01 6.27861047e-01 -1.60801726e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8454 1.5959 -4.0872 4.7600 -127.0807 -137.6103 -142.8803 -8.9038 -2.7457 -2.4889 8.7764 -1.7532 -7.0232 -8.9038 -2.7457 -2.4889 22.3372 85.1482 -170.2827 -23.3136 -46.9134 -141.5107 -76.9799 9.7648 -59.5222 -22.3492 -11064.7127 -1769.8597 -1119.7079 -125.3702 -515.4673 -189.8580 -117.3467 -766.9258 -111.9197 -2035.3456 -2062.8271 -468.3600 -43.9904 -286.1084 -58.1290 0 -2258.3841124 8.288E-9 4.539E-5 6.5250531,-1.3034615,-5.2215916,-6.6197798,-2.0413716,-1.8504131 C01 [X(C8H15N2O4P1S3)] 0.7260408 0.627861 -1.6080173 @ -0.000055474 -0.000056322 0.000043739 -0.000031383 0.000013205 0.000006157 0.000027125 0.000012210 0.000013687 0.000176552 -0.000023245 0.000050758 -0.000019497 0.000014411 0.000042419 -0.000104341 0.000055894 -0.000186599 0.000069554 0.000070091 0.000025080 0.000028242 0.000017541 0.000035417 -0.000028415 0.000009267 -0.000032199 0.000034528 -0.000031412 0.000027091 0.000080949 0.000074955 -0.000023356 -0.000133071 -0.000039380 0.000078522 0.000005593 -0.000003173 -0.000011021 -0.000020969 -0.000031188 -0.000056270 0.000090598 -0.000014414 -0.000057730 -0.000021213 -0.000035534 0.000063421 -0.000132426 0.000003128 -0.000013137 -0.000007206 0.000014977 0.000000192 -0.000014731 -0.000007081 0.000044432 0.000009945 -0.000040547 -0.000018061 0.000009903 -0.000006751 0.000014018 -0.000015291 0.000005464 0.000012787 -0.000005598 -0.000004385 -0.000004552 0.000000385 -0.000011271 0.000014503 0.000002318 0.000010293 -0.000020111 -0.000002713 0.000019063 -0.000017885 -0.000001374 -0.000001456 -0.000035587 0.000009683 -0.000026834 0.000002519 0.000046271 -0.000006046 0.000020686 -0.000000949 -0.000009221 -0.000001327 -0.000000721 0.000000448 -0.000007115 -0.000001769 0.000007069 -0.000005277 0.000005495 0.000020244 -0.000005201 315.2653609999999 AuxInfo=1/0/N:18,16,17,14,13,11,12,15,9,10,8,6,7,5,4,3,1,2/E:(2,3)(12,13)/CRV:7.3,8.3,9.2,10.2,15.4,16.1/rA:33SSS1P4OOOON2N2CC3CCC3CCCHHHHHHHHHHHHHHH/rB:;;s1s3;;s4;s4;;;s9;s1;s2s9s11;s5;s8s13;s2s5s10;s6;s7;s8;s11;s11;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000217075 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C8H15N2O4PS3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 315.2653609999999 0 1 AuxInfo=1/0/N:18,16,17,14,13,11,12,15,9,10,8,6,7,5,4,3,1,2/E:(2,3)(12,13)/CRV:7.3,8.3,9.2,10.2,15.4,16.1/rA:33SSS1P4OOOON2N2CC3CCC3CCCHHHHHHHHHHHHHHH/rB:;;s1s3;;s4;s4;;;s9;s1;s2s9s11;s5;s8s13;s2s5s10;s6;s7;s8;s11;s11;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14202.inp" -scrdir="/scratch/" chk=000217075-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 000217075 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 32 32 32 31 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000338 0.000081 0.112004 0.029274 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.521337e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1889.2992082079 242 540 242 86 86 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 33 33 33 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 0 0 0 0 0 315.2653609999999 AuxInfo=1/0/N:18,16,17,14,13,11,12,15,9,10,8,6,7,5,4,3,1,2/E:(2,3)(12,13)/CRV:7.3,8.3,9.2,10.2,15.4,16.1/rA:33SSS1P4OOOON2N2CC3CCC3CCCHHHHHHHHHHHHHHH/rB:;;s1s3;;s4;s4;;;s9;s1;s2s9s11;s5;s8s13;s2s5s10;s6;s7;s8;s11;s11;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.807406 0.000000 3.711511 5.953957 0.000000 2.271162 4.302602 2.058730 0.000000 6.177224 2.750827 8.501868 7.001393 0.000000 3.047333 3.078676 3.291603 1.733905 5.758193 0.000000 3.198247 5.046562 3.241561 1.752016 7.783669 2.589123 0.000000 8.831360 5.703588 10.861729 9.689980 3.158090 8.470461 10.712407 0.000000 3.785863 2.683731 7.169528 5.366088 3.582318 4.861098 5.795599 6.388141 0.000000 4.888991 2.695956 8.020185 6.300102 2.394908 5.508682 6.871318 5.062898 1.406341 0.000000 1.930237 2.936993 5.124015 3.186999 5.243670 3.152066 3.383395 8.221328 2.471244 3.708637 0.000000 2.858853 1.843542 5.970087 4.113275 3.785227 3.534861 4.586740 6.771758 1.332786 2.298395 1.487497 0.000000 7.265586 4.135936 9.854748 8.340644 1.506153 7.193796 9.092372 2.513015 4.195097 2.797867 6.279692 4.792717 0.000000 8.535389 5.186812 10.806646 9.410535 2.447971 8.129374 10.224454 1.458786 5.677018 4.296797 7.628343 6.146823 1.526559 0.000000 4.966399 1.826430 7.602522 5.968421 1.359528 4.889767 6.671501 4.395247 2.272790 1.337034 3.924280 2.447683 2.427687 3.704999 0.000000 4.499780 3.987085 3.722574 2.762494 6.442091 1.484162 3.237294 9.000378 6.112183 6.600992 4.524196 4.806106 7.934998 8.674613 5.794800 0.000000 3.935230 6.425401 3.593044 2.773812 9.142969 4.003956 1.479258 12.071907 6.836290 8.030079 4.366582 5.736887 10.399577 11.590299 7.972481 4.567480 0.000000 8.288123 5.192522 9.891138 8.895583 3.130901 7.641215 10.034262 1.468389 6.420439 5.248319 7.885464 6.523222 3.186153 2.460382 4.307736 8.051688 11.414844 0.000000 2.456640 3.846557 5.852524 3.990201 5.848336 4.195907 3.930652 8.790122 2.564463 3.953477 1.101009 2.119036 6.696373 8.129746 4.491435 5.546438 4.626246 8.600614 0.000000 2.474453 3.155555 4.913956 2.864611 5.659725 2.685852 2.625724 8.732299 3.281052 4.398317 1.100918 2.175310 6.807287 8.074231 4.417348 3.876905 3.737333 8.324337 1.802767 0.000000 7.491032 4.422393 10.279774 8.617922 2.121824 7.488084 9.175288 3.444022 4.064974 2.710659 6.265601 4.814028 1.105741 2.193784 2.677411 8.249625 10.447918 4.229255 6.553937 6.751708 0.000000 7.090468 4.427513 9.831292 8.396817 2.130323 7.428996 9.256411 2.671905 4.094099 2.746846 6.286985 4.833764 1.104088 2.192735 2.697393 8.313245 10.495034 3.386261 6.625298 6.967024 1.800392 0.000000 9.391589 6.125355 11.825140 10.376582 3.382232 9.125155 11.128669 2.038648 6.287281 4.883298 8.400338 6.914562 2.141919 1.105121 4.523175 9.699237 12.470730 3.344852 8.801712 8.874480 2.410099 2.629399 0.000000 8.713901 5.111192 10.757406 9.343545 2.560875 7.925310 10.074243 2.132141 5.980554 4.669883 7.723478 6.277658 2.168813 1.112176 3.870693 8.299492 11.486289 2.669432 8.303379 8.023243 2.624557 3.089773 1.800792 0.000000 4.886971 4.717391 3.264267 2.974610 7.079663 2.136245 3.737603 9.413044 6.891674 7.354260 5.283461 5.589383 8.577981 9.242673 6.506490 1.104843 4.890315 8.342856 6.309598 4.740363 8.998272 8.896004 10.303028 8.889725 0.000000 5.047236 3.588641 4.701088 3.652797 5.764123 2.055086 4.139695 8.230606 5.983174 6.252855 4.800396 4.757898 7.263590 7.878730 5.296059 1.099866 5.538267 7.278620 5.854197 4.209683 7.592549 7.745808 8.904123 7.415683 1.809331 0.000000 4.937645 4.676735 4.064618 3.059115 7.172255 2.135812 2.912598 9.860863 6.576129 7.173180 4.793988 5.272149 8.642265 9.421484 6.461070 1.103497 4.133787 8.978694 5.711459 3.946465 8.844206 9.070011 10.408575 8.998252 1.815803 1.811933 0.000000 4.821213 6.945341 4.560798 3.666480 9.631758 4.608133 2.056665 12.644928 7.321525 8.513330 4.902237 6.254629 10.878749 12.063338 8.469281 4.981330 1.100079 12.030338 5.079609 4.122214 10.838970 11.052197 12.914681 11.895039 5.406801 5.890536 4.330266 0.000000 3.597555 6.554361 3.973405 3.105581 9.193747 4.488606 2.134200 12.111600 6.552466 7.836193 4.131303 5.589124 10.355897 11.631016 7.949286 5.313826 1.105288 11.538999 4.168629 3.725380 10.376387 10.353506 12.468254 11.626046 5.661744 6.238072 5.013687 1.808762 0.000000 4.421297 7.023786 3.073925 2.953866 9.764702 4.327597 2.137413 12.585074 7.643583 8.791745 5.183323 6.497108 11.068706 12.204968 8.647133 4.715030 1.105314 11.826410 5.529277 4.615450 11.202768 11.141521 13.129745 12.094432 4.789160 5.773039 4.322510 1.811405 1.811316 0.000000 8.553282 5.198765 9.928249 8.912802 3.280383 7.512685 9.964440 2.135781 6.749519 5.609846 8.051598 6.717723 3.564360 2.699024 4.515363 7.734606 11.391799 1.110163 8.833196 8.350370 4.484138 4.051133 3.611303 2.427907 8.040971 6.862030 8.618189 11.941656 11.614799 11.797579 0.000000 7.216962 4.303407 8.868980 7.878100 2.592215 6.705894 9.067794 2.143819 5.568194 4.511816 6.913934 5.595772 2.993945 2.828815 3.548173 7.227380 10.420612 1.106359 7.647301 7.393397 4.075177 3.055191 3.828113 3.113230 7.511555 6.542041 8.180684 11.075758 10.514593 10.820068 1.801068 0.000000 8.938948 6.084255 10.351863 9.533684 4.177989 8.350254 10.782596 2.058366 7.307679 6.172784 8.716712 7.398656 4.155276 3.358609 5.282397 8.733723 12.138934 1.101293 9.441628 9.190614 5.212442 4.179531 4.072989 3.635409 8.910107 7.993241 9.710331 12.807862 12.257281 12.482157 1.807327 1.806820 0.000000 C8H15N2O4PS3 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 0 0 0 0 0 315.2653609999999 AuxInfo=1/0/N:18,16,17,14,13,11,12,15,9,10,8,6,7,5,4,3,1,2/E:(2,3)(12,13)/CRV:7.3,8.3,9.2,10.2,15.4,16.1/rA:33SSS1P4OOOON2N2CC3CCC3CCCHHHHHHHHHHHHHHH/rB:;;s1s3;;s4;s4;;;s9;s1;s2s9s11;s5;s8s13;s2s5s10;s6;s7;s8;s11;s11;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5896014 0.1093895 0.1010926 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= 11935 NPrTT= 57035 LenC2= 9309 LenP2D= 26966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.01D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 219 219 219 219 221 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2257.99261309150 -2257.26090380990 0.731709281605 -2258.13777475244 -0.876870942546 -2258.29125130457 -0.153476552130 -2258.33602227902 -0.044770974446 -2258.37659137121 -0.040569092193 -2258.38343364100 -0.006842269786 -2258.38369826255 -0.000264621551 -2258.38387238206 -0.000174119508 -2258.38387611093 -0.000003728874 -2258.38387862870 -0.000002517767 -2258.38403501818 -0.000156389482 -2258.38403484411 0.000000174065 -2258.38403556909 -0.000000724972 -2258.38403607574 -0.000000506649 -2258.38403622879 -0.000000153052 -2258.38403623430 -0.000000005507 -2258.38403623596 -0.000000001663 -2258.38403623609 -0.000000000132 -2258.38403623607 0.000000000015 -2258.38403623605 0.000000000027 -2258.38403624 21 2.250884206831e+03 -9.118877212409e+03 2.720309761134e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654846. IVT= 197608 IEndB= 197608 NGot= 939524096 MDV= 507043583 LenX= 507043583 LenY= 506984578 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= 29403 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439467285. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 5.25D+02 9.25D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 2.53D+02 2.74D+00. 99 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 1.15D+00 1.23D-01. 99 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 8.45D-04 2.57D-03. 75 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.98D-07 4.43D-05. 14 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 2.12D-11 4.17D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 3.11D-15 7.15D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 488 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.963 -26.943 192.162 11.096 -0.643 141.512 471.093 -107.154 435.172 27.820 6.461 288.043 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2021.100S 2017-11-21T14:41:38.000+01:00 -88.14011 -88.11825 -88.07909 -76.50532 -18.83329 -18.81364 -18.81187 -18.76693 -14.04954 -14.04003 -10.02839 -9.98563 -9.97151 -9.96354 -9.96306 -9.96271 -9.95905 -9.93388 -7.74078 -7.71806 -7.67958 -6.47612 -5.76207 -5.75888 -5.75210 -5.74176 -5.73709 -5.72686 -5.70600 -5.69236 -5.69188 -4.69273 -4.69217 -4.69154 -1.02008 -0.97613 -0.95490 -0.94292 -0.93482 -0.78596 -0.75278 -0.73349 -0.70799 -0.70011 -0.65306 -0.64034 -0.63339 -0.62816 -0.56993 -0.55613 -0.53189 -0.52064 -0.48138 -0.46729 -0.45929 -0.44597 -0.43497 -0.42941 -0.42059 -0.41606 -0.41359 -0.41212 -0.40727 -0.40421 -0.39450 -0.38515 -0.37863 -0.36269 -0.36089 -0.34763 -0.33580 -0.32824 -0.31775 -0.30867 -0.30737 -0.27400 -0.26896 -0.26640 -0.26542 -0.26341 -0.24036 -0.23260 -0.23037 -0.22617 -0.22375 -0.20998 -0.11679 -0.08692 -0.05081 -0.04095 -0.03260 -0.02994 -0.01083 -0.00102 0.01922 0.04671 0.05830 0.06348 0.07546 0.08299 0.10143 0.10343 0.10627 0.10991 0.12620 0.12853 0.13518 0.14640 0.15229 0.15438 0.15975 0.16354 0.16626 0.17012 0.17244 0.18031 0.19113 0.20320 0.20999 0.21866 0.22106 0.23489 0.23873 0.24779 0.25251 0.26040 0.26986 0.28006 0.28892 0.29202 0.29923 0.30242 0.31962 0.32514 0.32994 0.33594 0.35416 0.35958 0.37458 0.38590 0.38796 0.40313 0.41238 0.42907 0.44680 0.44748 0.46395 0.48072 0.49337 0.49585 0.50368 0.51186 0.53526 0.54797 0.55960 0.56418 0.57247 0.58782 0.59520 0.59821 0.60433 0.61782 0.64217 0.64383 0.67500 0.69794 0.73090 0.73803 0.74543 0.77012 0.78427 0.81230 0.81874 0.83233 0.85414 0.86021 0.86557 0.87323 0.88483 0.90512 0.91334 0.92667 0.94510 0.95571 0.96468 0.97254 0.98864 1.02741 1.03963 1.04896 1.06056 1.06533 1.07798 1.08641 1.09163 1.10496 1.11341 1.15861 1.16986 1.19481 1.25782 1.30354 1.31711 1.45103 1.46814 1.59664 1.68012 1.72017 4.58693 4.63134 4.66378 5.06728 5.09400 5.10437 5.11626 5.12030 5.12654 5.17248 5.21158 5.23107 6.21487 7.26633 7.33440 7.43239 22.37318 22.40841 22.45864 22.46771 22.48134 22.52439 22.58773 22.61016 31.42412 31.50829 41.40256 41.46977 41.49869 41.51188 166.57623 191.45158 191.56016 191.69208 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 29 30 31 32 33 S S S P O O O O N N C C C C C C C C H H H H H H H H H H H H H H H 0.077193 0.305609 -0.215061 0.578867 -0.226122 -0.476099 -0.464876 -0.264842 -0.054765 -0.088452 -0.756070 0.013546 -0.258596 -0.311504 -0.086968 -0.469065 -0.479239 -0.497087 0.308845 0.323686 0.236382 0.259564 0.226371 0.198227 0.242578 0.247397 0.245249 0.246226 0.235676 0.245847 0.199486 0.227798 0.230200 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 S S S P O O O O N N C C C C C C C C 0.077193 0.305609 -0.215061 0.578867 -0.226122 -0.476099 -0.464876 -0.264842 -0.054765 -0.088452 -0.123539 0.013546 0.237350 0.113094 -0.086968 0.266160 0.248510 0.160396 0.00000 -5.43486050e-01 2.63268380e-01 1.77269384e+00 2.85963025e+02 -2.69428325e+01 1.92161976e+02 1.10964352e+01 -6.43157606e-01 1.41511658e+02 -12.2278 -0.0014 -0.0011 -0.0004 3.7071 5.1796 16.6980 24.8789 28.7243 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4973 24.0990 28.5399 35.4077 50.1012 51.4517 70.7293 73.0367 87.6587 92.7010 98.1176 109.9533 120.8226 131.3157 132.6160 155.2504 177.5162 194.4737 209.8326 238.3367 265.5640 271.3078 300.9516 319.2368 357.2136 368.3751 377.1341 382.0048 422.5280 465.4919 513.4199 537.6263 549.5579 567.7070 589.3763 629.8144 649.5967 677.1099 698.4957 749.0401 783.9761 835.4375 874.4104 944.3325 951.8494 967.9932 996.2558 1017.7120 1060.0604 1101.3491 1108.7901 1111.4011 1116.1123 1116.5681 1126.7791 1128.3344 1154.8168 1157.0956 1209.9008 1225.0284 1248.4899 1282.2209 1336.6132 1368.5996 1414.0215 1419.8887 1423.8417 1425.1356 1430.8754 1442.0666 1450.4027 1453.9690 1454.4505 1456.0944 1458.9199 1469.0341 1471.6597 1476.6892 2948.3008 2955.0511 2978.8118 2988.9798 3013.9856 3039.6733 3049.6395 3060.2895 3079.7085 3091.6198 3095.7028 3109.1231 3127.7985 3129.7326 3133.3513 5.5322 5.0087 5.7412 6.5515 3.7305 4.9246 3.8671 3.1338 3.4859 2.9340 1.2687 1.1836 4.7851 5.0276 4.7306 4.7801 2.8913 1.8553 4.4453 6.2402 8.8732 3.5362 4.2830 4.2949 2.3932 5.8158 5.1538 8.4947 8.1660 2.5064 7.5435 15.6450 7.4137 8.8100 12.3602 10.8883 7.4539 13.1162 7.6932 6.0566 3.7780 5.5299 1.9195 2.5138 11.5750 11.2977 2.3937 4.9303 2.4343 4.6433 1.2423 4.0348 1.2545 1.2721 1.3000 1.2981 1.6822 1.5619 1.1582 2.2128 1.2592 1.1343 1.5303 1.2934 1.2795 1.1356 1.3311 1.6004 1.1031 1.1236 2.0998 1.0504 1.0526 1.4628 1.3950 1.0533 1.0529 1.0727 1.0367 1.0645 1.0301 1.0291 1.0589 1.0992 1.0580 1.0955 1.1053 1.1070 1.1056 1.1005 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