Gaussian 09 GINC-KIMIK2029 CBGUSER 000235451 EM64L-G09RevD.01 17-Dec-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 198.18409999999994 0 1 AuxInfo=1/0/N:12,14,8,10,9,7,11,13,6,3,4,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.2,11.2,12.2/rA:25SNN2N2N2NC3CC3C3C3CC3CHHHHHHHHHHH/rB:;;;;;s2s4;s2;s3s7;s2s3;s1s5s9;s8;s4s5s6;s1;s8;s8;s10;s12;s12;s12;s6;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20178.inp" -scrdir="/scratch/" chk=000235451.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 000235451 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 32 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 8 8 8 9 10 12 12 12 14 14 14 11 14 7 8 10 9 10 7 13 11 13 13 21 22 9 12 15 16 11 17 18 19 20 23 24 25 1.7507 1.7964 1.3959 1.4764 1.4339 1.4053 1.3362 1.3676 1.3807 1.3458 1.4043 1.3855 1.0085 1.01 1.4519 1.5252 1.1138 1.119 1.4124 1.0805 1.1001 1.0968 1.0965 1.1 1.0997 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 7 7 8 9 7 11 13 13 21 2 2 4 2 2 2 12 12 15 3 3 7 2 2 3 1 1 5 8 8 8 18 18 19 4 4 5 1 1 1 23 23 24 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 8 10 10 10 13 13 21 22 22 4 9 9 12 15 16 15 16 16 7 11 11 3 17 17 5 9 9 18 19 20 19 20 20 5 6 6 23 24 25 24 25 25 105.6659 126.517 106.1442 127.0416 106.2104 112.7886 118.6309 118.8788 118.6238 117.3881 129.0402 105.9057 125.0372 111.3814 108.5791 108.244 110.9414 110.2506 107.3118 109.3995 134.1137 116.4846 112.3158 121.4862 126.1918 112.7867 126.6334 120.5785 111.4001 110.9699 112.3494 107.1814 107.0255 107.6588 126.4449 117.5657 115.9501 112.398 112.4313 107.6409 106.6519 108.804 108.8281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 11 11 11 8 8 10 10 7 7 7 10 10 10 7 7 8 8 10 10 9 9 13 13 7 7 13 13 11 11 21 21 22 22 2 2 4 4 2 2 2 15 15 15 16 16 16 3 3 7 7 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 14 14 14 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 10 10 7 7 13 13 11 11 13 13 13 13 13 13 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 5 9 23 24 25 4 9 4 9 12 15 16 12 15 16 3 17 3 17 7 11 2 17 2 9 5 6 1 9 4 6 4 5 4 5 3 11 3 11 18 19 20 18 19 20 18 19 20 1 5 1 5 179.4695 -0.0975 60.1736 -60.1869 179.9684 5.9053 -175.552 179.9734 -1.4838 96.1135 -141.4384 -25.2485 -76.7423 45.7058 161.8958 1.5817 -179.2672 175.609 -5.2399 -0.0426 179.38 -0.9397 179.9573 179.4339 1.1456 -2.2763 175.3417 179.8321 -0.5714 2.0883 -175.5634 14.5069 -167.6239 168.5996 -13.5312 0.9975 -178.5394 179.6151 0.0783 -60.2673 -179.6062 59.8084 178.6554 59.3165 -61.2689 59.918 -59.4209 179.9938 -0.2497 -179.7861 179.1419 -0.3945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 150 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 25 25 25 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= 30707 LenC2= 5604 LenP2D= 18671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.50D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00418 0.00431 0.00800 0.01079 0.01248 0.01560 0.01684 0.01714 0.01823 0.01866 0.01886 0.02090 0.02183 0.04353 0.04999 0.05193 0.05410 0.05591 0.05704 0.09548 0.09915 0.10451 0.12763 0.14840 0.15848 0.15990 0.16000 0.16004 0.16037 0.16077 0.16218 0.16758 0.22050 0.24171 0.24252 0.24801 0.24999 0.25034 0.25064 0.25312 0.26966 0.27855 0.29892 0.31361 0.32279 0.32488 0.33465 0.33699 0.33772 0.33909 0.34050 0.34111 0.34988 0.35313 0.36276 0.39087 0.41096 0.43056 0.44227 0.46026 0.46123 0.47870 0.49387 0.50396 0.50497 0.52915 0.56563 0.65112 RFO step: Lambda=-1.31542627D-06. 1 2 0.00117770 0.00000075 0.00003056 0.00003056 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 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 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 3.42929 3.56404 2.63707 2.78594 2.65844 2.67367 2.53463 2.56116 2.59922 2.56692 2.60513 2.60203 1.91929 1.91970 2.71522 2.91446 2.08835 2.08586 2.68930 2.05676 2.08501 2.08811 2.08699 2.07335 2.07368 2.08211 1.82460 2.19210 1.85500 2.23505 1.82292 1.95144 2.08570 2.08459 2.07391 2.12468 2.21606 1.84473 2.22237 1.96448 1.88622 1.86633 1.93526 1.92272 1.88578 1.92039 2.35433 2.00847 1.98170 2.12430 2.17715 1.97577 2.21956 2.08786 1.92892 1.91981 1.94232 1.88940 1.89294 1.88912 2.21053 2.04801 2.02464 1.92968 1.92851 1.81997 1.90997 1.93776 1.93679 3.12959 -0.01345 1.05808 -1.05908 -3.14123 0.04481 -3.10405 3.14065 -0.00821 1.56911 -2.57100 -0.54460 -1.51669 0.62638 2.65278 0.00812 3.14029 3.10246 -0.04855 -0.00134 3.13756 -0.00415 -3.13600 3.12981 -0.00298 0.00407 -3.13810 3.14076 0.00050 -0.00306 3.13910 0.00135 -3.14076 3.14124 -0.00087 0.00615 -3.13334 3.14043 0.00095 -1.05044 -3.13575 1.05394 3.11744 1.03213 -1.06137 1.03074 -1.05458 3.13511 0.00478 -3.13835 -3.13961 0.00045 0.00009 0.00009 0.00001 -0.00003 -0.00001 0.00007 0.00003 -0.00002 0.00001 -0.00006 0.00003 0.00002 -0.00002 -0.00001 0.00004 0.00004 0.00001 0.00001 -0.00003 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00004 -0.00006 0.00002 0.00004 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00008 0.00005 0.00001 0.00004 -0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00004 0.00003 0.00001 -0.00006 0.00000 0.00002 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00004 -0.00003 0.00003 -0.00011 -0.00007 -0.00004 -0.00010 -0.00007 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00005 0.00003 -0.00003 -0.00003 0.00007 0.00000 -0.00001 -0.00004 0.00000 0.00001 0.00001 0.00004 0.00003 0.00000 0.00001 -0.00002 -0.00005 -0.00004 0.00001 0.00002 0.00003 0.00004 0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00056 -0.00014 0.00005 -0.00004 -0.00011 0.00017 0.00009 -0.00008 -0.00015 0.00013 -0.00004 0.00021 0.00005 0.00005 -0.00001 0.00008 -0.00004 -0.00006 0.00023 0.00002 -0.00002 0.00003 0.00005 -0.00006 -0.00003 0.00011 0.00075 -0.00014 0.00003 0.00004 0.00022 0.00005 0.00010 0.00030 0.00013 0.00014 -0.00023 0.00019 0.00005 -0.00018 0.00075 -0.00074 0.00030 -0.00032 0.00019 -0.00029 0.00031 -0.00002 -0.00013 0.00002 0.00012 -0.00037 0.00053 -0.00016 -0.00024 0.00001 0.00017 0.00009 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00008 0.00001 0.00001 -0.00003 -0.00001 -0.00007 -0.00083 -0.00097 -0.00017 -0.00020 -0.00013 0.00023 0.00226 -0.00110 0.00093 0.00434 0.00513 0.00535 0.00597 0.00676 0.00697 -0.00058 -0.00016 -0.00195 -0.00154 0.00067 0.00060 -0.00006 -0.00049 0.00232 -0.00014 -0.00109 -0.00015 -0.00027 -0.00015 0.00127 0.00035 0.00311 0.00394 -0.00364 -0.00281 -0.00102 -0.00096 0.00102 0.00107 0.00062 0.00064 0.00055 -0.00044 -0.00041 -0.00051 -0.00066 -0.00063 -0.00073 -0.00066 -0.00081 -0.00073 -0.00088 -0.00019 0.00035 0.00001 0.00000 0.00004 -0.00003 -0.00006 0.00006 0.00016 -0.00015 0.00002 -0.00021 -0.00010 -0.00008 0.00004 0.00001 0.00007 0.00003 -0.00026 -0.00002 0.00000 -0.00004 -0.00008 0.00006 -0.00003 -0.00011 -0.00079 0.00028 -0.00002 -0.00021 -0.00030 -0.00008 -0.00010 -0.00015 -0.00008 0.00023 0.00020 -0.00021 -0.00001 0.00021 -0.00082 0.00078 -0.00036 0.00032 -0.00014 0.00031 -0.00029 -0.00002 0.00021 -0.00004 -0.00018 0.00031 -0.00049 0.00018 0.00028 -0.00009 -0.00029 -0.00006 0.00011 0.00005 0.00002 -0.00004 0.00002 -0.00023 -0.00003 0.00000 0.00012 -0.00005 0.00018 0.00263 0.00273 0.00028 0.00029 0.00010 0.00019 -0.00155 0.00140 -0.00035 -0.00542 -0.00631 -0.00647 -0.00690 -0.00779 -0.00795 0.00037 0.00001 0.00163 0.00127 -0.00003 -0.00076 -0.00021 0.00016 -0.00203 0.00009 0.00106 -0.00019 0.00031 0.00023 -0.00126 -0.00002 -0.00162 -0.00273 0.00270 0.00158 0.00024 0.00082 -0.00151 -0.00094 -0.00052 -0.00057 -0.00039 0.00064 0.00059 0.00077 0.00083 0.00078 0.00096 0.00140 0.00149 0.00064 0.00073 0.00037 0.00021 0.00006 -0.00004 -0.00007 0.00014 0.00004 -0.00003 0.00002 -0.00001 -0.00002 -0.00001 -0.00005 -0.00003 0.00003 0.00009 0.00003 -0.00003 -0.00004 0.00000 -0.00003 -0.00001 -0.00003 0.00000 -0.00006 0.00000 -0.00004 0.00014 0.00001 -0.00016 -0.00008 -0.00003 0.00000 -0.00005 -0.00014 0.00018 -0.00002 -0.00002 0.00005 0.00003 -0.00007 0.00004 -0.00006 0.00000 0.00005 0.00002 0.00002 -0.00004 0.00008 -0.00002 -0.00005 -0.00006 0.00003 0.00002 0.00005 -0.00009 -0.00012 0.00004 0.00008 0.00004 0.00000 -0.00002 0.00002 -0.00014 -0.00002 0.00001 0.00010 -0.00006 0.00011 0.00180 0.00176 0.00011 0.00010 -0.00002 0.00043 0.00071 0.00030 0.00058 -0.00107 -0.00117 -0.00112 -0.00093 -0.00103 -0.00098 -0.00021 -0.00015 -0.00033 -0.00027 0.00064 -0.00017 -0.00026 -0.00033 0.00029 -0.00005 -0.00003 -0.00035 0.00004 0.00008 0.00001 0.00032 0.00149 0.00121 -0.00094 -0.00123 -0.00078 -0.00015 -0.00049 0.00014 0.00010 0.00007 0.00015 0.00020 0.00018 0.00026 0.00017 0.00014 0.00023 0.00074 0.00069 -0.00010 -0.00014 3.42967 3.56425 2.63713 2.78590 2.65837 2.67381 2.53466 2.56113 2.59924 2.56691 2.60511 2.60203 1.91924 1.91968 2.71525 2.91455 2.08838 2.08584 2.68927 2.05676 2.08499 2.08811 2.08696 2.07335 2.07362 2.08211 1.82456 2.19225 1.85501 2.23489 1.82284 1.95141 2.08570 2.08454 2.07377 2.12486 2.21604 1.84471 2.22242 1.96452 1.88616 1.86637 1.93520 1.92273 1.88583 1.92041 2.35435 2.00842 1.98177 2.12428 2.17709 1.97571 2.21959 2.08788 1.92897 1.91973 1.94219 1.88943 1.89303 1.88916 2.21054 2.04799 2.02466 1.92954 1.92849 1.81998 1.91007 1.93770 1.93690 3.13140 -0.01169 1.05819 -1.05898 -3.14126 0.04524 -3.10335 3.14095 -0.00763 1.56804 -2.57217 -0.54573 -1.51762 0.62536 2.65179 0.00790 3.14015 3.10213 -0.04881 -0.00070 3.13739 -0.00441 -3.13633 3.13010 -0.00303 0.00404 -3.13845 3.14081 0.00058 -0.00305 3.13943 0.00284 -3.13955 3.14030 -0.00209 0.00537 -3.13349 3.13994 0.00108 -1.05034 -3.13567 1.05409 3.11764 1.03230 -1.06111 1.03090 -1.05443 3.13534 0.00551 -3.13766 -3.13971 0.00030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000033 0.004558 0.001178 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.051107e-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 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 8 8 8 9 10 12 12 12 14 14 14 11 14 7 8 10 9 10 7 13 11 13 13 21 22 9 12 15 16 11 17 18 19 20 23 24 25 1.8147 1.886 1.3955 1.4743 1.4068 1.4148 1.3413 1.3553 1.3754 1.3584 1.3786 1.3769 1.0156 1.0159 1.4368 1.5423 1.1051 1.1038 1.4231 1.0884 1.1033 1.105 1.1044 1.0972 1.0973 1.1018 -DE/DX = 0.0001|-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 = 0.0|-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 11 7 7 8 9 7 11 13 13 21 2 2 4 2 2 2 12 12 15 3 3 7 2 2 3 1 1 5 8 8 8 18 18 19 4 4 5 1 1 1 23 23 24 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 8 10 10 10 13 13 21 22 22 4 9 9 12 15 16 15 16 16 7 11 11 3 17 17 5 9 9 18 19 20 19 20 20 5 6 6 23 24 25 24 25 25 104.5417 125.5983 106.2835 128.0587 104.4458 111.8093 119.5017 119.4383 118.8264 121.7353 126.9708 105.6952 127.3326 112.5567 108.0726 106.9331 110.8821 110.164 108.0472 110.0303 134.893 115.0766 113.5429 121.7133 124.7414 113.2031 127.1715 119.6253 110.5188 109.9972 111.2865 108.2544 108.4576 108.2385 126.6542 117.3425 116.0033 110.5626 110.4956 104.2765 109.4332 111.0254 110.9702 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 14 14 11 11 11 8 8 10 10 7 7 7 10 10 10 7 7 8 8 10 10 9 9 13 13 7 7 13 13 11 11 21 21 22 22 2 2 4 4 2 2 2 15 15 15 16 16 16 3 3 7 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 11 11 14 14 14 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 10 10 7 7 13 13 11 11 13 13 13 13 13 13 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 5 9 23 24 25 4 9 4 9 12 15 16 12 15 16 3 17 3 17 7 11 2 17 2 9 5 6 1 9 4 6 4 5 4 5 3 11 3 11 18 19 20 18 19 20 18 19 20 1 5 1 179.3124 -0.7708 60.6234 -60.6809 -179.9793 2.5675 -177.8491 179.946 -0.4706 89.9037 -147.3072 -31.2036 -86.8999 35.8892 151.9928 0.465 179.9256 177.7577 -2.7816 -0.077 179.7687 -0.2377 -179.6793 179.325 -0.1705 0.2331 -179.8001 179.9525 0.0288 -0.1754 179.8574 0.0775 -179.9521 179.98 -0.0496 0.3522 -179.5271 179.9335 0.0542 -60.1855 -179.6651 60.3862 178.6161 59.1366 -60.8121 59.0568 -60.4227 179.6285 0.2738 -179.8142 -179.8863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 0 198.18409999999994 AuxInfo=1/0/N:12,14,8,10,9,7,11,13,6,3,4,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.2,11.2,12.2/rA:25SNN2N2N2NC3CC3C3C3CC3CHHHHHHHHHHH/rB:;;;;;s2s4;s2;s3s7;s2s3;s1s5s9;s8;s4s5s6;s1;s8;s8;s10;s12;s12;s12;s6;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.102109 0.000000 3.458009 2.301458 0.000000 4.612431 2.494738 3.645552 0.000000 2.588683 4.118221 3.762480 2.486386 0.000000 4.937872 4.840143 5.498290 2.365715 2.365237 0.000000 4.117232 1.395944 2.332071 1.367552 2.748193 3.563094 0.000000 6.542322 1.476393 3.719471 3.140458 5.274117 5.442567 2.565384 0.000000 2.830312 2.273249 1.405342 2.501634 2.395882 4.119640 1.451926 3.715242 0.000000 4.727698 1.433915 1.336230 3.606368 4.526993 5.805843 2.262282 2.605075 2.192935 0.000000 1.750683 3.587033 2.594849 2.870563 1.345848 3.596286 2.435583 4.955877 1.412412 3.592052 0.000000 7.218769 2.479514 4.405672 3.927836 5.994496 6.062246 3.436952 1.525230 4.481334 3.312056 5.684748 0.000000 3.921196 3.646045 4.115458 1.380745 1.404277 1.385494 2.288975 4.491834 2.737326 4.479785 2.365267 5.209584 0.000000 1.796384 5.136260 2.960170 5.497008 4.052719 6.396030 4.587463 6.604582 3.135739 4.282368 2.826713 7.228817 5.191247 0.000000 7.135930 2.113809 4.074815 4.048603 6.078669 6.358437 3.363267 1.113813 4.335702 2.828465 5.644522 2.186610 5.375962 7.003444 0.000000 6.804923 2.113390 4.395780 2.774863 5.158698 4.884019 2.700565 1.119032 4.067024 3.462755 5.115409 2.181762 4.147477 7.125289 1.798498 0.000000 5.614917 2.200438 2.158238 4.593781 5.602710 6.849165 3.288251 2.900596 3.245845 1.080475 4.623291 3.426294 5.541382 4.902812 2.782500 3.913298 0.000000 6.930591 2.760062 4.530116 3.561952 5.543338 5.457425 3.299886 2.181938 4.355617 3.682866 5.381497 1.100053 4.718831 7.132881 3.108961 2.535273 4.024325 0.000000 8.280809 3.433222 5.457777 4.702229 6.926296 6.730406 4.388190 2.174116 5.523500 4.303873 6.708203 1.096835 6.018317 8.312330 2.531186 2.524003 4.295185 1.768051 0.000000 7.252813 2.769235 4.228796 4.614194 6.398608 6.792621 3.858714 2.190981 4.607797 3.110977 5.882125 1.096463 5.816040 7.014957 2.563806 3.112309 2.964062 1.765977 1.770569 0.000000 5.864947 5.011181 6.041502 2.548118 3.276896 1.008512 3.892640 5.347194 4.723908 6.149310 4.419201 5.957176 2.070352 7.243704 6.243706 4.616640 7.140923 5.374231 6.481558 6.806626 0.000000 4.912299 5.690655 6.072588 3.271600 2.524498 1.010019 4.354181 6.393673 4.667964 6.540526 3.864793 7.035907 2.068934 6.532283 7.284524 5.858098 7.606592 6.418888 7.729739 7.726671 1.724643 0.000000 2.437767 4.838373 2.640080 5.472775 4.336145 6.579557 4.453809 6.257719 3.062946 3.879569 3.065458 6.678723 5.332224 1.099952 6.686913 6.895674 4.410424 6.563834 7.768937 6.345866 7.391417 6.828521 0.000000 2.438051 4.821989 2.646265 5.461586 4.332021 6.600228 4.447257 6.263274 3.064601 3.876786 3.065993 7.049809 5.329780 1.099746 6.508084 6.802504 4.408118 7.112309 8.099185 6.841462 7.366156 6.808732 1.764259 0.000000 2.371754 6.227601 4.020200 6.536509 4.888641 7.252625 5.674320 7.692937 4.222875 5.323532 3.771959 8.292373 6.123530 1.097124 8.065936 8.221196 5.865121 8.185124 9.378367 8.032994 8.143541 7.280621 1.786489 1.786591 0.000000 0.8652443 0.4808937 0.3198842 -13.99346 -10.00681 -9.97738 -9.97228 -9.96538 -9.95610 -9.93374 -9.90271 -9.89990 -7.69231 -5.71547 -5.70902 -5.70201 -0.94810 -0.90660 -0.83975 -0.82643 -0.80834 -0.73836 -0.70715 -0.68340 -0.62459 -0.60151 -0.58545 -0.57392 -0.52721 -0.50134 -0.48772 -0.45766 -0.43737 -0.43442 -0.41770 -0.40823 -0.39906 -0.39025 -0.38039 -0.36815 -0.35618 -0.34917 -0.34413 -0.32179 -0.30867 -0.28505 -0.26898 -0.26328 -0.23509 -0.22812 -0.20020 -0.19647 -0.18186 -0.06100 -0.03033 -0.00430 0.03645 0.05641 0.07263 0.08049 0.08741 0.09663 0.09818 0.10218 0.11806 0.12871 0.13484 0.14283 0.15767 0.16294 0.16967 0.17821 0.18416 0.19140 0.20113 0.21633 0.22570 0.23050 0.24882 0.25086 0.25496 0.25940 0.26578 0.27237 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2.261382 4.422291 2.740972 4.445709 2.364300 5.053846 0.000000 1.886006 5.209314 3.036971 5.590042 4.173891 6.491591 4.660040 6.678485 3.223235 4.367085 2.927263 7.378124 5.290494 0.000000 7.191099 2.098935 4.037789 4.022598 6.042510 6.310040 3.363244 1.105107 4.308436 2.765993 5.627944 2.194281 5.345534 7.052414 0.000000 6.811836 2.083192 4.346007 2.724687 5.073435 4.806749 2.674842 1.103792 4.011574 3.390979 5.056005 2.184160 4.081957 7.149034 1.787571 0.000000 5.701475 2.184808 2.155787 4.557012 5.592156 6.809102 3.278688 2.897731 3.237989 1.088390 4.631945 3.591882 5.513751 4.980436 2.699612 3.847467 0.000000 6.978860 2.782998 4.646060 3.323328 5.370890 5.187085 3.236766 2.188342 4.358682 3.806306 5.326558 1.103342 4.490422 7.292004 3.108550 2.524687 4.215064 0.000000 8.350997 3.455094 5.541671 4.546526 6.808360 6.531604 4.360686 2.182917 5.530821 4.388993 6.680853 1.104981 5.864275 8.458619 2.529650 2.526370 4.434117 1.789448 0.000000 7.342994 2.796704 4.353447 4.452589 6.292060 6.606400 3.825535 2.198845 4.629503 3.258630 5.867942 1.104387 5.664186 7.189119 2.559445 3.108763 3.198436 1.791258 1.790116 0.000000 5.925590 4.956098 6.042855 2.530444 3.265319 1.015645 3.862382 5.233617 4.724223 6.092711 4.425577 5.669301 2.074163 7.351904 6.194517 4.539872 7.084970 4.971090 6.180578 6.521239 0.000000 4.927922 5.657390 6.080797 3.271395 2.495670 1.015863 4.327566 6.321234 4.666910 6.506526 3.851261 6.830622 2.068042 6.617335 7.266635 5.804381 7.579171 6.116626 7.520110 7.519395 1.774517 0.000000 2.492867 4.898566 2.712269 5.536706 4.417588 6.654386 4.508464 6.327522 3.129669 3.964314 3.131621 6.839031 5.400372 1.097172 6.715330 6.926410 4.493852 6.753268 7.931626 6.523455 7.455421 6.873028 0.000000 2.492081 4.905868 2.732276 5.536735 4.410866 6.644470 4.514001 6.346173 3.138467 3.980475 3.131165 7.223203 5.394642 1.097344 6.579109 6.807624 4.510647 7.280538 8.261965 7.063819 7.446042 6.859936 1.791394 0.000000 2.407462 6.310320 4.117177 6.614099 4.982534 7.319343 5.740457 7.778454 4.305032 5.434847 3.847932 8.457475 6.197704 1.101806 8.134682 8.246982 5.982903 8.352999 9.542323 8.233315 8.227188 7.330143 1.812513 1.812054 0.000000 0.8715603 0.4727967 0.3172028 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= 165 165 165 165 165 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 30707 LenC2= 5596 LenP2D= 18638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.44D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -982.192922807994 -982.211712104050 -0.018789296056 -982.388988431501 -0.177276327451 -982.379459724089 0.009528707412 -982.434141786317 -0.054682062228 -982.437358248795 -0.003216462478 -982.437696610461 -0.000338361667 -982.437736691736 -0.000040081275 -982.437741606978 -0.000004915242 -982.437674816874 0.000066790104 -982.437674638753 0.000000178120 -982.437674964232 -0.000000325478 -982.437675092733 -0.000000128501 -982.437675102340 -0.000000009607 -982.437675102813 -0.000000000473 -982.437675102848 -0.000000000035 -982.437675102855 -0.000000000007 -982.437675103 17 9.788705570350e+02 -4.265528538942e+03 1.325070336062e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.59858019e+00 9.52038825e-02 -2.34347650e-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 16 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.032678854 -0.016870954 -0.001428614 0.005303606 0.005569573 0.001984612 0.000927025 0.008691641 0.003084517 -0.000225817 0.003071612 0.002272259 -0.018924516 -0.025032862 -0.006754723 0.001020984 0.009540082 -0.004063712 0.015268117 -0.003402159 -0.002607443 -0.000140443 -0.001883627 -0.011200509 -0.022103489 -0.001054956 -0.001606557 -0.000372591 -0.021722774 -0.007282665 -0.013536054 0.000198700 -0.002086507 -0.002888778 -0.004401008 0.007287539 0.007270279 0.009461129 0.005832507 -0.010416419 0.032588011 0.007399512 0.002902795 -0.003285383 0.002346603 0.003580963 0.007642320 0.004881235 -0.002402408 0.004538067 0.000697023 0.002276952 -0.002501739 -0.000370103 -0.005388771 -0.000688493 -0.001844367 0.000669457 0.005541388 0.001572734 -0.009786517 -0.002063771 0.000115478 0.008573431 -0.000128059 0.002477427 0.000569684 -0.001068296 -0.000158790 0.000525174 -0.000970396 -0.000468404 0.004618480 -0.001768043 -0.000079052 0.032678854 0.009060496 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -982.433389804202 -982.446357737955 -0.012967933753 -982.446334792458 0.000022945497 -982.446390908761 -0.000056116303 -982.446393750700 -0.000002841939 -982.446417524882 -0.000023774182 -982.446417144823 0.000000380060 -982.446417748964 -0.000000604141 -982.446417823412 -0.000000074448 -982.446417856358 -0.000000032945 -982.446417857740 -0.000000001382 -982.446417857856 -0.000000000116 -982.446417857862 -0.000000000007 -982.446417858 13 9.787223632062e+02 -4.257025176915e+03 1.320928730970e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.089554 -14.063037 -14.012240 -13.999885 -13.998233 -13.993971 -10.005268 -9.977433 -9.975268 -9.965087 -9.954327 -9.934575 -9.908499 -9.901784 -7.690541 -5.713867 -5.708143 -5.700304 -0.953538 -0.911835 -0.837525 -0.824715 -0.808965 -0.721041 -0.705372 -0.682344 -0.622523 -0.600110 -0.587469 -0.572934 -0.529660 -0.501755 -0.487235 -0.458932 -0.436320 -0.433723 -0.418547 -0.405480 -0.396909 -0.385340 -0.378957 -0.368205 -0.351699 -0.347604 -0.342345 -0.324092 -0.305431 -0.284393 -0.268309 -0.267196 -0.235413 -0.229487 -0.200435 -0.198621 -0.181924 -0.063171 -0.025524 -0.002567 0.014880 0.034266 0.070990 0.080460 0.088408 0.096304 0.100473 0.103369 0.120034 0.128572 0.129179 0.141640 0.155356 0.161568 0.173198 0.178499 0.185809 0.190570 0.200575 0.215248 0.225994 0.229241 0.248892 0.252447 0.255918 0.259566 0.265835 0.272903 0.276239 0.290357 0.298338 0.314592 0.322613 0.324115 0.338312 0.345486 0.351062 0.366368 0.370211 0.388705 0.408002 0.419022 0.420004 0.434385 0.454119 0.456287 0.468663 0.472724 0.503965 0.517049 0.535302 0.558080 0.561733 0.573413 0.592872 0.609154 0.614278 0.636884 0.667601 0.686257 0.699392 0.705459 0.720666 0.722410 0.764614 0.783035 0.811279 0.831142 0.849063 0.875141 0.905527 0.922151 0.933750 0.943416 0.952978 0.972399 1.028832 1.036577 1.066170 1.080624 1.085315 1.099024 1.111251 1.115046 1.141435 1.161341 1.221687 1.260308 1.285474 1.336227 1.413303 1.451534 1.479443 1.549112 5.127907 5.141133 5.234578 7.462180 22.361145 22.438331 22.496456 22.505585 22.553382 22.590300 22.611642 22.717669 31.458793 31.485421 31.536591 31.538991 31.574754 191.719037 121.096039 22.044604 22.046017 22.046770 22.046085 22.045829 15.958588 15.955953 15.953138 15.955122 15.959064 15.952117 15.956254 15.957142 18.392810 17.452502 17.461777 17.472592 1.785375 1.859682 1.982473 1.941643 2.072050 1.960898 1.630140 1.831351 1.627107 1.562304 1.729186 1.775959 1.651535 1.457987 1.647703 1.576135 1.601739 1.403987 1.287104 1.353052 1.437662 1.267261 1.314431 1.028401 1.234406 1.441872 1.194342 1.100710 1.356974 1.910412 1.502463 1.923219 1.709860 1.916864 1.844062 1.947954 1.740475 1.829511 1.936368 1.932266 1.979327 2.472423 1.453032 1.165265 1.111385 1.429364 1.981004 1.874016 1.394744 1.371426 1.444527 1.099756 1.065621 1.349334 1.650262 0.999271 1.378253 1.617706 1.470224 1.574621 1.154164 1.687000 1.731794 1.323273 1.460698 1.642105 1.535764 1.469421 1.455717 1.653123 1.821337 1.648060 1.545352 1.955939 1.650504 1.629757 2.423017 1.575816 1.854596 2.306182 2.102824 2.250297 1.714114 2.570374 2.428158 2.524252 2.796146 1.966061 2.675729 2.407007 2.062728 2.528504 3.185695 2.148845 2.780795 2.383102 3.111602 2.308429 2.153409 2.281022 2.300428 2.218614 2.092863 2.293713 2.488828 2.667035 2.585583 2.658609 2.747456 2.921340 2.803300 2.649447 3.109304 3.025900 2.753471 2.692459 2.691304 2.746249 2.551969 2.574319 2.692546 2.590864 2.733064 3.017547 2.775805 2.719934 2.743697 2.801093 2.975612 3.584150 4.063672 3.887078 3.875336 4.241507 13.839977 13.876678 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0.22851 0.28322 -0.55557 0.18392 -0.78403 0.25884 -0.14093 -0.04555 -0.28220 -0.35022 0.12353 -0.06317 1.34194 -0.79271 -1.40292 -0.39915 -1.11742 -0.99780 -0.21499 -1.49287 -0.87343 -0.14936 0.18703 -0.07346 0.60968 0.35200 0.00083 -0.01041 0.04746 0.04259 -0.01107 -0.02528 0.00755 -0.00893 -0.12531 -0.00888 0.00345 0.06488 -0.00741 0.00826 -0.02861 -0.01094 0.03639 0.00844 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74108 1.22729 0.97847 1.00695 1.09117 0.82895 1.79394 1.79182 1.80887 0.21172 0.21151 0.20948 0.64032 0.62054 0.82984 0.49363 0.37343 0.88121 1.15921 0.83098 0.82997 0.71104 0.97966 0.98561 1.12006 0.08341 0.07860 0.39776 1.15982 0.83022 0.88842 0.77909 0.99260 1.01713 0.89254 0.02530 0.18635 0.30022 1.15965 0.83045 0.87650 0.72540 1.05446 0.95940 0.94493 0.17865 0.03485 0.30697 1.15963 0.83049 0.87485 0.72242 1.06604 0.97534 0.92048 0.17764 0.03454 0.28643 1.15905 0.83137 0.82157 0.72406 1.00328 0.96435 1.18967 0.17897 0.20327 0.51704 1.17430 0.81404 0.76966 0.25153 0.87097 0.88563 0.83260 0.06138 -0.03876 0.20208 1.17430 0.81431 0.73580 0.63450 0.75355 0.96220 0.92345 0.06894 0.16369 0.11943 1.17421 0.81401 0.74851 0.37744 0.90992 0.84778 0.87721 -0.17063 0.07427 0.23937 1.17439 0.81421 0.77602 0.43196 0.88426 0.86560 0.82464 0.11905 0.13547 0.21986 1.17443 0.81400 0.74769 0.68615 0.89241 0.87889 0.77697 0.07469 0.07376 0.22895 1.17424 0.81439 0.72732 0.67742 0.91370 0.92757 0.86895 0.19655 0.22438 0.13361 1.17443 0.81433 0.78165 0.24144 0.87215 0.85844 0.79924 0.29574 0.02067 0.18242 1.17428 0.81434 0.72744 0.81351 0.95715 0.77550 0.95932 0.20509 0.14057 0.26521 0.51402 0.26870 0.50978 0.23939 0.51298 0.22162 0.50848 0.24534 0.50870 0.27028 0.51004 0.26742 0.48989 0.18430 0.48803 0.17786 0.50566 0.21083 0.50575 0.21169 0.50699 0.25209 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 S N N N N N C C C C C C C C H H H H H H H H H H H 0.259784 -0.176305 -0.071707 -0.071258 -0.047842 -0.592631 0.176575 -0.350177 0.107915 -0.245467 -0.347958 -0.658147 -0.040521 -0.832405 0.217282 0.250827 0.265395 0.246177 0.221018 0.222539 0.325814 0.334106 0.283508 0.282558 0.240922 0.00000 -1.63292129e+00 -4.51204545e-02 -7.91454921e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1505 -0.1147 -0.2012 4.1569 -83.6346 -76.3340 -91.5092 0.7173 -0.2579 3.7421 0.1913 7.4919 -7.6832 0.7173 -0.2579 3.7421 -146.1404 -17.7794 -59.8444 -21.9957 48.0385 -13.8543 -36.0236 18.0418 -35.9576 6.4130 -2834.6272 -1096.4244 -296.5656 35.0128 -1.5532 -116.2193 -59.3209 -23.3484 -152.3555 -656.3286 -543.1266 -290.5196 -19.0075 -14.6943 -10.9673 0 -982.4464179 9.471E-9 4.915E-5 0.142245,5.5700533,-5.7122983,0.5333304,-0.1917184,2.7821434 C01 [X(C8H11N5S1)] -1.6329213 -0.0451205 -0.0791455 @ 0.000073374 -0.000061913 -0.000011971 -0.000037508 -0.000019938 0.000074537 0.000009265 0.000098802 -0.000044617 -0.000049314 0.000010953 0.000007021 0.000038639 0.000087923 0.000031337 -0.000033738 -0.000073443 0.000069203 0.000019030 -0.000055352 -0.000101036 0.000025133 0.000105921 -0.000068497 0.000064031 -0.000061585 0.000111239 -0.000036344 -0.000006699 -0.000067249 -0.000130485 -0.000081413 -0.000024820 0.000003542 -0.000103098 0.000089862 0.000014552 0.000003514 -0.000030567 0.000009835 0.000130541 -0.000007074 -0.000034201 0.000009668 0.000037242 0.000012235 -0.000002033 -0.000022698 0.000016420 -0.000006089 0.000001145 0.000007729 0.000034424 -0.000048866 0.000012083 0.000000710 -0.000010099 -0.000000650 -0.000009769 -0.000007029 0.000016660 0.000021276 -0.000004045 0.000003125 0.000014908 0.000001531 0.000011615 -0.000011825 0.000000825 0.000013806 -0.000024513 0.000015161 -0.000028833 -0.000000971 0.000009465 198.18409999999994 AuxInfo=1/0/N:12,14,8,10,9,7,11,13,6,3,4,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.2,11.2,12.2/rA:25SNN2N2N2NC3CC3C3C3CC3CHHHHHHHHHHH/rB:;;;;;s2s4;s2;s3s7;s2s3;s1s5s9;s8;s4s5s6;s1;s8;s8;s10;s12;s12;s12;s6;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000235451 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H11N5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.18409999999994 0 1 AuxInfo=1/0/N:12,14,8,10,9,7,11,13,6,3,4,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.2,11.2,12.2/rA:25SNN2N2N2NC3CC3C3C3CC3CHHHHHHHHHHH/rB:;;;;;s2s4;s2;s3s7;s2s3;s1s5s9;s8;s4s5s6;s1;s8;s8;s10;s12;s12;s12;s6;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20848.inp" -scrdir="/scratch/" chk=000235451-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 000235451 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 32 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000162 0.000064 0.113690 0.034371 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.804001e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 974.9276821606 170 392 170 55 55 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 25 25 25 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 0 198.18409999999994 AuxInfo=1/0/N:12,14,8,10,9,7,11,13,6,3,4,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.2,11.2,12.2/rA:25SNN2N2N2NC3CC3C3C3CC3CHHHHHHHHHHH/rB:;;;;;s2s4;s2;s3s7;s2s3;s1s5s9;s8;s4s5s6;s1;s8;s8;s10;s12;s12;s12;s6;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.162191 0.000000 3.546017 2.299005 0.000000 4.673913 2.461523 3.649547 0.000000 2.660953 4.081745 3.785972 2.460949 0.000000 4.977734 4.794588 5.502198 2.351082 2.336848 0.000000 4.163656 1.395476 2.336425 1.355307 2.706251 3.530512 0.000000 6.592633 1.474257 3.720516 3.071345 5.207323 5.354395 2.552622 0.000000 2.905025 2.257580 1.414845 2.502649 2.404488 4.116874 1.436834 3.694095 0.000000 4.807540 1.406787 1.341268 3.564608 4.507570 5.760802 2.242164 2.590280 2.178897 0.000000 1.814704 3.574049 2.620923 2.869699 1.358356 3.589438 2.413097 4.928493 1.423118 3.592510 0.000000 7.289798 2.509258 4.502334 3.763570 5.877630 5.870198 3.405073 1.542264 4.491886 3.418770 5.657902 0.000000 3.974752 3.611244 4.126028 1.375448 1.378574 1.376937 2.261383 4.422291 2.740971 4.445709 2.364299 5.053847 0.000000 1.886006 5.209313 3.036971 5.590041 4.173890 6.491591 4.660039 6.678484 3.223235 4.367085 2.927262 7.378123 5.290493 0.000000 7.191100 2.098935 4.037789 4.022597 6.042510 6.310040 3.363243 1.105107 4.308436 2.765993 5.627943 2.194281 5.345534 7.052414 0.000000 6.811837 2.083193 4.346007 2.724687 5.073435 4.806749 2.674842 1.103792 4.011574 3.390979 5.056005 2.184160 4.081957 7.149034 1.787571 0.000000 5.701476 2.184808 2.155787 4.557012 5.592156 6.809102 3.278688 2.897731 3.237989 1.088390 4.631944 3.591882 5.513751 4.980436 2.699612 3.847467 0.000000 6.978860 2.782999 4.646060 3.323328 5.370890 5.187084 3.236765 2.188342 4.358682 3.806306 5.326557 1.103342 4.490421 7.292004 3.108551 2.524688 4.215064 0.000000 8.350997 3.455094 5.541671 4.546525 6.808360 6.531604 4.360685 2.182917 5.530821 4.388992 6.680852 1.104980 5.864275 8.458619 2.529650 2.526370 4.434117 1.789448 0.000000 7.342995 2.796704 4.353447 4.452588 6.292060 6.606400 3.825534 2.198845 4.629504 3.258630 5.867942 1.104387 5.664187 7.189119 2.559445 3.108764 3.198437 1.791259 1.790115 0.000000 5.925591 4.956099 6.042855 2.530445 3.265320 1.015645 3.862383 5.233617 4.724223 6.092711 4.425577 5.669301 2.074164 7.351905 6.194517 4.539872 7.084970 4.971090 6.180578 6.521239 0.000000 4.927922 5.657390 6.080797 3.271395 2.495670 1.015864 4.327566 6.321234 4.666909 6.506526 3.851261 6.830622 2.068042 6.617335 7.266635 5.804381 7.579171 6.116626 7.520110 7.519396 1.774518 0.000000 2.492867 4.898565 2.712269 5.536705 4.417588 6.654385 4.508464 6.327521 3.129669 3.964313 3.131621 6.839031 5.400372 1.097172 6.715330 6.926410 4.493851 6.753267 7.931625 6.523456 7.455421 6.873027 0.000000 2.492081 4.905868 2.732276 5.536735 4.410866 6.644470 4.514001 6.346172 3.138467 3.980475 3.131165 7.223203 5.394641 1.097344 6.579109 6.807624 4.510647 7.280538 8.261964 7.063819 7.446043 6.859936 1.791394 0.000000 2.407462 6.310320 4.117177 6.614099 4.982534 7.319343 5.740458 7.778454 4.305032 5.434847 3.847932 8.457476 6.197704 1.101807 8.134682 8.246983 5.982903 8.352999 9.542323 8.233316 8.227189 7.330143 1.812514 1.812055 0.000000 C8H11N5S 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 0 198.18409999999994 AuxInfo=1/0/N:12,14,8,10,9,7,11,13,6,3,4,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.2,11.2,12.2/rA:25SNN2N2N2NC3CC3C3C3CC3CHHHHHHHHHHH/rB:;;;;;s2s4;s2;s3s7;s2s3;s1s5s9;s8;s4s5s6;s1;s8;s8;s10;s12;s12;s12;s6;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8715604 0.4727967 0.3172028 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= 30707 LenC2= 5596 LenP2D= 18638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.44D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -982.204356047305 -982.217653779917 -0.013297732611 -982.401357852376 -0.183704072459 -982.399267144455 0.002090707921 -982.443839209739 -0.044572065284 -982.445965884380 -0.002126674641 -982.446338389630 -0.000372505251 -982.446362532153 -0.000024142522 -982.446365660070 -0.000003127917 -982.446433143894 -0.000067483824 -982.446433224630 -0.000000080736 -982.446433293829 -0.000000069199 -982.446433487139 -0.000000193310 -982.446433495899 -0.000000008760 -982.446433496414 -0.000000000515 -982.446433496469 -0.000000000055 -982.446433496495 -0.000000000026 -982.446433496 17 9.787222772746e+02 -4.257025108883e+03 1.320928715951e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147933. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.11D-15 1.28D-09 XBig12= 4.37D+02 1.57D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.11D-15 1.28D-09 XBig12= 1.82D+02 2.05D+00. 75 vectors produced by pass 2 Test12= 8.11D-15 1.28D-09 XBig12= 9.26D-01 1.78D-01. 75 vectors produced by pass 3 Test12= 8.11D-15 1.28D-09 XBig12= 6.26D-04 2.89D-03. 57 vectors produced by pass 4 Test12= 8.11D-15 1.28D-09 XBig12= 1.50D-07 1.07D-04. 12 vectors produced by pass 5 Test12= 8.11D-15 1.28D-09 XBig12= 1.80D-11 5.64D-07. 2 vectors produced by pass 6 Test12= 8.11D-15 1.28D-09 XBig12= 1.89D-15 9.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 371 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.363 2.832 175.716 -6.180 2.079 70.443 359.064 -1.342 363.310 -23.032 7.238 108.680 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1115.200S 2017-12-17T11:05:44.000+01:00 -88.08956 -14.06304 -14.01223 -13.99989 -13.99824 -13.99397 -10.00527 -9.97744 -9.97527 -9.96509 -9.95433 -9.93458 -9.90850 -9.90178 -7.69054 -5.71387 -5.70815 -5.70031 -0.95354 -0.91184 -0.83753 -0.82472 -0.80897 -0.72104 -0.70537 -0.68234 -0.62252 -0.60011 -0.58747 -0.57293 -0.52966 -0.50176 -0.48723 -0.45893 -0.43632 -0.43372 -0.41855 -0.40548 -0.39691 -0.38534 -0.37896 -0.36820 -0.35170 -0.34760 -0.34234 -0.32409 -0.30543 -0.28439 -0.26831 -0.26720 -0.23541 -0.22949 -0.20043 -0.19862 -0.18193 -0.06317 -0.02552 -0.00257 0.01489 0.03427 0.07099 0.08047 0.08841 0.09631 0.10047 0.10337 0.12003 0.12857 0.12918 0.14167 0.15537 0.16158 0.17320 0.17850 0.18581 0.19057 0.20059 0.21526 0.22602 0.22925 0.24891 0.25244 0.25592 0.25956 0.26586 0.27291 0.27629 0.29039 0.29834 0.31463 0.32264 0.32412 0.33828 0.34552 0.35108 0.36639 0.37024 0.38872 0.40803 0.41902 0.41999 0.43438 0.45412 0.45629 0.46867 0.47274 0.50401 0.51708 0.53529 0.55806 0.56173 0.57341 0.59288 0.60915 0.61429 0.63687 0.66760 0.68628 0.69943 0.70547 0.72064 0.72241 0.76461 0.78301 0.81129 0.83115 0.84908 0.87516 0.90551 0.92216 0.93375 0.94341 0.95298 0.97239 1.02883 1.03658 1.06617 1.08063 1.08531 1.09902 1.11125 1.11506 1.14145 1.16134 1.22169 1.26033 1.28547 1.33624 1.41330 1.45157 1.47943 1.54913 5.12790 5.14117 5.23458 7.46217 22.36114 22.43833 22.49645 22.50558 22.55339 22.59030 22.61164 22.71767 31.45880 31.48542 31.53659 31.53899 31.57475 191.71903 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 S N N N N N C C C C C C C C H H H H H H H H H H H 0.259735 -0.176333 -0.071725 -0.071322 -0.047929 -0.592682 0.176659 -0.350249 0.107940 -0.245456 -0.347895 -0.658038 -0.040382 -0.832372 0.217288 0.250856 0.265371 0.246152 0.220995 0.222521 0.325806 0.334096 0.283497 0.282552 0.240913 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 S N N N N N C C C C C C C C 0.259735 -0.176333 -0.071725 -0.071322 -0.047929 0.067220 0.176659 0.117895 0.107940 0.019915 -0.347895 0.031631 -0.040382 -0.025410 0.00000 1.62933019e+00 -1.10668189e-01 -8.57396687e-02 1.87363071e+02 2.83185376e+00 1.75716028e+02 -6.17991503e+00 2.07905902e+00 7.04433898e+01 -6.2870 -2.9769 -0.0024 -0.0008 0.0005 8.5524 31.9892 38.4286 62.4399 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.1504 38.4224 62.4312 127.3133 138.1296 155.3799 171.5048 186.1828 226.7290 248.0899 257.0570 317.6482 337.2965 395.9779 414.1484 439.2930 498.7608 515.9184 533.3462 596.0133 627.9546 644.2020 657.3370 679.6970 713.1047 781.5456 788.1436 791.3826 812.2815 884.2863 945.1296 965.6145 973.8806 1008.8394 1037.9264 1068.1448 1089.0893 1122.9631 1194.7349 1223.0457 1276.1844 1309.4588 1323.5993 1338.9138 1354.0633 1362.9216 1377.9199 1393.7144 1436.5575 1438.8927 1446.0334 1467.1518 1471.0218 1484.7011 1502.0439 1506.7833 1572.9729 1605.2772 2991.3372 3015.4253 3028.3343 3072.2808 3091.1613 3104.2097 3149.5061 3170.8842 3225.3341 3565.8237 3725.4217 2.5035 3.3381 4.5558 3.3896 1.3473 2.5848 3.5404 2.1470 6.6792 1.8111 2.6411 5.0099 4.7253 4.9851 4.9096 1.2214 5.7139 1.0734 4.6331 7.6737 4.8506 4.7022 7.1317 4.8173 11.5256 3.9930 1.4967 3.7765 1.8207 8.4426 3.6931 2.2476 1.1828 1.4677 2.2703 1.9824 2.0698 4.0670 2.2120 2.0241 2.9861 3.9485 3.3856 2.0227 1.1976 1.5305 5.4074 1.2383 2.0548 1.0825 1.2548 1.1653 1.1240 1.0673 2.7922 7.4420 9.4655 1.5553 1.0356 1.0609 1.0297 1.1026 1.0995 1.1027 1.1027 1.1056 1.0980 1.0440 1.1060 0.0014 0.0029 0.0105 0.0324 0.0151 0.0368 0.0614 0.0439 0.2023 0.0657 0.1028 0.2978 0.3167 0.4605 0.4961 0.1389 0.8375 0.1683 0.7765 1.6061 1.1269 1.1497 1.8156 1.3112 3.4532 1.4370 0.5478 1.3935 0.7078 3.8897 1.9437 1.2347 0.6610 0.8801 1.4410 1.3326 1.4465 3.0217 1.8603 1.7839 2.8654 3.9890 3.4946 2.1365 1.2937 1.6751 6.0490 1.4171 2.4985 1.3204 1.5459 1.4779 1.4331 1.3862 3.7116 9.9550 13.7986 2.3614 5.4599 5.6838 5.5639 6.1318 6.1897 6.2605 6.4446 6.5493 6.7295 7.8213 9.0438 0.0348 3.5407 0.3917 1.0006 2.6897 3.1534 3.8893 0.8160 0.6236 2.9045 1.4398 5.0216 5.6893 1.2248 2.7343 305.7873 3.7822 3.8883 2.4917 0.3232 1.0139 17.5696 1.1289 4.7430 5.7956 22.9280 6.3885 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