Gaussian 09 GINC-KIMIK2027 CBGUSER 000256714 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.2021999999999 0 1 AuxInfo=1/0/N:12,16,13,11,14,8,10,15,6,7,9,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.1/rA:27SO1N2NN2C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;s3;s1s6;s6;s4s5s8;s3s5;s7;s10;s11;s1s13;s2s4;s15;s8;s11;s4;s12;s12;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32011.inp" -scrdir="/scratch/" chk=000256714.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 000256714 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 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 4 4 5 5 6 6 7 8 8 10 11 11 12 12 12 13 13 14 15 16 16 16 7 14 15 6 10 9 15 19 9 10 7 8 11 9 17 12 13 18 20 21 22 14 23 24 16 25 26 27 1.7401 1.7274 1.2017 1.3724 1.3697 1.414 1.4379 1.0231 1.3668 1.3725 1.4503 1.4039 1.3721 1.4183 1.0823 1.4892 1.437 1.081 1.1038 1.1017 1.102 1.3672 1.0813 1.0774 1.5053 1.0982 1.1039 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 9 9 15 9 3 3 7 1 1 6 6 6 9 4 4 5 3 3 5 7 7 13 10 10 10 20 20 21 11 11 14 1 1 13 2 2 4 15 15 15 25 25 26 1 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 14 10 15 19 19 10 7 8 8 6 11 11 9 17 17 5 8 8 5 12 12 13 18 18 20 21 22 21 22 22 14 23 23 13 24 24 4 16 16 25 26 27 26 27 27 92.7322 117.7236 126.442 115.307 118.2504 117.4056 115.4271 121.5545 123.0184 118.7369 110.3957 130.8674 117.3112 120.7885 121.8952 119.2464 119.019 121.716 124.278 118.2485 117.4707 112.8501 125.0139 122.136 111.682 111.3903 110.7594 108.2515 107.5406 107.0146 113.2545 121.8802 124.8653 110.7675 121.5376 127.6949 123.4125 124.7491 111.8124 112.6557 109.5483 112.7059 106.701 108.226 106.6608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 14 14 7 7 10 10 6 6 15 15 19 19 9 9 19 19 10 10 9 9 3 3 8 8 3 3 7 7 1 1 6 6 6 6 17 17 3 3 3 5 5 5 7 7 18 18 11 11 23 23 2 2 2 4 4 4 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 7 7 14 14 6 6 10 10 9 9 9 9 15 15 15 15 9 9 10 10 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 6 11 13 24 7 8 5 12 5 8 5 8 2 16 2 16 4 8 3 12 1 11 1 11 9 17 9 17 13 18 13 18 4 5 4 5 20 21 22 20 21 22 14 23 14 23 1 24 1 24 25 26 27 25 26 27 -179.9969 0.0454 -0.0396 179.9895 179.7662 -0.2844 -0.1615 -179.5313 -15.0296 166.5144 165.2547 -13.2013 -11.4593 170.3182 168.2489 -9.9737 -179.7049 -1.2922 0.9422 -179.6834 -0.2788 179.6688 179.7727 -0.2797 -0.0637 -179.2544 179.8818 0.691 -0.0396 179.9149 -179.9906 -0.036 179.3001 0.8838 -1.5187 -179.935 -165.7991 -44.6209 74.3626 14.7877 135.966 -105.0505 0.0105 179.9912 -179.9456 0.0352 0.0241 179.9928 -179.956 0.0127 122.9535 4.3556 -114.2235 -58.8522 -177.4501 63.9707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38043 LenC2= 6583 LenP2D= 21438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.15D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00080 0.00399 0.00623 0.01170 0.01349 0.01744 0.01869 0.01936 0.01957 0.01966 0.02042 0.02085 0.02087 0.02138 0.02252 0.02374 0.03394 0.03902 0.04347 0.07038 0.07259 0.07580 0.07717 0.14010 0.14493 0.15986 0.15999 0.16002 0.16020 0.16042 0.16199 0.16235 0.16618 0.17052 0.20855 0.22427 0.23406 0.23782 0.24565 0.24896 0.25021 0.25067 0.25214 0.25745 0.26891 0.29912 0.31035 0.31511 0.32439 0.33273 0.33388 0.33489 0.33502 0.33886 0.33951 0.35049 0.35791 0.35861 0.36034 0.36575 0.38886 0.40060 0.41119 0.42818 0.43553 0.43941 0.45936 0.47548 0.48557 0.49041 0.49809 0.51154 0.57467 0.99449 RFO step: Lambda=-1.28709177D-08. 1 2 3 0.00277890 0.00000758 0.00000000 0.00000697 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.42163 3.38032 2.36671 2.60636 2.58154 2.66755 2.68304 1.93253 2.57767 2.59009 2.76013 2.67743 2.63673 2.68452 2.06760 2.84867 2.71485 2.06572 2.07748 2.08746 2.08750 2.62562 2.06444 2.05781 2.89576 2.09007 2.07890 2.08893 1.56840 2.04812 2.26807 2.00271 2.01189 2.03304 2.03478 2.11019 2.13821 2.07228 1.93655 2.27435 2.04707 2.11787 2.11822 2.08262 2.06583 2.13454 2.19325 2.04671 2.04320 1.98679 2.15172 2.14467 1.91862 1.92317 1.92544 1.91447 1.91684 1.86463 1.97129 2.15879 2.15310 1.96174 2.07858 2.24287 2.17964 2.14259 1.96084 1.91132 1.89634 1.97778 1.88478 1.88744 1.90411 -3.14135 0.00032 -0.00021 3.14143 3.13736 -0.00834 -0.00748 3.14074 -0.23374 2.92925 2.94452 -0.17567 -0.08236 3.04367 3.02241 -0.13475 -3.13264 -0.01333 0.01819 -3.13001 0.00599 -3.13570 -3.13142 0.01007 0.01215 -3.12127 -3.13379 0.01597 -0.00035 3.14152 3.14133 0.00002 3.11864 -0.00087 -0.03112 3.13255 -3.13966 -1.02763 1.02706 0.00798 2.12001 -2.10849 0.00019 -3.14151 3.14151 -0.00019 0.00006 -3.14159 -3.14143 0.00011 1.61733 -0.43758 -2.55701 -1.50907 2.71920 0.59976 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00020 -0.00010 -0.00008 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00009 -0.00007 -0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00006 -0.00006 0.00019 -0.00023 0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00006 0.00011 -0.00017 0.00033 -0.00004 -0.00036 0.00014 0.00000 -0.00004 0.00001 0.00002 -0.00003 -0.00002 0.00006 0.00000 0.00016 0.00023 0.00253 0.00232 0.00217 0.00196 0.00087 0.00096 0.00123 0.00132 -0.00013 0.00008 -0.00020 -0.00027 -0.00030 -0.00031 -0.00024 -0.00025 -0.00009 -0.00019 -0.00016 -0.00026 0.00000 -0.00003 0.00001 -0.00001 0.00027 0.00005 0.00037 0.00015 0.00256 0.00284 0.00288 0.00262 0.00291 0.00295 -0.00002 0.00000 0.00000 0.00003 0.00004 0.00002 0.00002 0.00000 0.00476 0.00443 0.00475 0.00468 0.00434 0.00466 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00006 -0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00003 -0.00005 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00006 0.00002 -0.00007 -0.00003 0.00014 -0.00010 0.00002 0.00002 -0.00001 -0.00002 0.00005 0.00002 0.00000 0.00010 -0.00003 -0.00003 0.00107 0.00091 0.00104 0.00087 0.00062 0.00047 0.00066 0.00051 -0.00007 0.00010 -0.00006 -0.00007 0.00019 0.00020 0.00008 0.00009 -0.00007 -0.00009 0.00004 0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00013 -0.00004 0.00015 -0.00002 0.00048 0.00053 0.00055 0.00049 0.00053 0.00056 0.00005 0.00001 0.00001 -0.00003 -0.00006 -0.00004 -0.00002 0.00001 -0.00194 -0.00176 -0.00186 -0.00179 -0.00162 -0.00172 -0.00004 -0.00002 -0.00005 0.00001 0.00000 -0.00004 0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00004 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00005 0.00004 0.00000 0.00000 0.00000 0.00007 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00026 -0.00014 -0.00010 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00012 -0.00009 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00009 -0.00006 0.00022 -0.00028 0.00004 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00010 0.00005 -0.00015 0.00026 -0.00007 -0.00022 0.00004 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00005 0.00010 0.00012 0.00020 0.00360 0.00323 0.00321 0.00284 0.00150 0.00144 0.00189 0.00183 -0.00021 0.00018 -0.00026 -0.00034 -0.00011 -0.00012 -0.00016 -0.00016 -0.00016 -0.00028 -0.00011 -0.00023 -0.00002 0.00000 -0.00001 0.00000 0.00040 0.00002 0.00052 0.00014 0.00304 0.00337 0.00343 0.00311 0.00344 0.00350 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00283 0.00267 0.00289 0.00288 0.00272 0.00294 3.42159 3.38030 2.36666 2.60636 2.58154 2.66751 2.68306 1.93255 2.57766 2.59010 2.76015 2.67741 2.63674 2.68456 2.06761 2.84865 2.71487 2.06572 2.07749 2.08742 2.08754 2.62562 2.06444 2.05781 2.89583 2.09008 2.07889 2.08893 1.56842 2.04810 2.26833 2.00257 2.01178 2.03304 2.03477 2.11020 2.13821 2.07228 1.93656 2.27435 2.04708 2.11782 2.11825 2.08274 2.06574 2.13451 2.19327 2.04672 2.04318 1.98679 2.15173 2.14467 1.91863 1.92325 1.92538 1.91469 1.91656 1.86467 1.97129 2.15877 2.15312 1.96173 2.07857 2.24289 2.17975 2.14264 1.96069 1.91158 1.89626 1.97755 1.88482 1.88746 1.90409 -3.14136 0.00032 -0.00020 3.14143 3.13741 -0.00824 -0.00736 3.14094 -0.23014 2.93249 2.94773 -0.17283 -0.08086 3.04511 3.02430 -0.13291 -3.13285 -0.01315 0.01793 -3.13035 0.00588 -3.13581 -3.13158 0.00991 0.01199 -3.12155 -3.13390 0.01574 -0.00036 3.14151 3.14132 0.00002 3.11905 -0.00086 -0.03060 3.13269 -3.13662 -1.02426 1.03049 0.01109 2.12345 -2.10499 0.00022 -3.14150 3.14153 -0.00019 0.00004 3.14158 -3.14143 0.00012 1.62016 -0.43491 -2.55412 -1.50619 2.72192 0.60271 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.014502 0.002779 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -7.423383e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 3 3 4 4 4 5 5 6 6 7 8 8 10 11 11 12 12 12 13 13 14 15 16 16 16 7 14 15 6 10 9 15 19 9 10 7 8 11 9 17 12 13 18 20 21 22 14 23 24 16 25 26 27 1.8106 1.7888 1.2524 1.3792 1.3661 1.4116 1.4198 1.0227 1.364 1.3706 1.4606 1.4168 1.3953 1.4206 1.0941 1.5074 1.4366 1.0931 1.0994 1.1046 1.1047 1.3894 1.0925 1.0889 1.5324 1.106 1.1001 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 6 9 9 15 9 3 3 7 1 1 6 6 6 9 4 4 5 3 3 5 7 7 13 10 10 10 20 20 21 11 11 14 1 1 13 2 2 4 15 15 15 25 25 26 1 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 14 10 15 19 19 10 7 8 8 6 11 11 9 17 17 5 8 8 5 12 12 13 18 18 20 21 22 21 22 22 14 23 23 13 24 24 4 16 16 25 26 27 26 27 27 89.8627 117.3487 129.951 114.7467 115.2726 116.4844 116.5841 120.905 122.5105 118.7329 110.9564 130.3108 117.2886 121.3448 121.3649 119.3251 118.3631 122.3 125.664 117.2681 117.0669 113.8349 123.2843 122.8808 109.9289 110.1895 110.3198 109.691 109.8271 106.8353 112.9467 123.6895 123.3638 112.3993 119.0936 128.5072 124.8843 122.7614 112.3481 109.5104 108.652 113.3182 107.9898 108.1423 109.0975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 14 14 7 7 10 10 6 6 15 15 19 19 9 9 19 19 10 10 9 9 3 3 8 8 3 3 7 7 1 1 6 6 6 6 17 17 3 3 3 5 5 5 7 7 18 18 11 11 23 23 2 2 2 4 4 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 7 7 14 14 6 6 10 10 9 9 9 9 15 15 15 15 9 9 10 10 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 6 11 13 24 7 8 5 12 5 8 5 8 2 16 2 16 4 8 3 12 1 11 1 11 9 17 9 17 13 18 13 18 4 5 4 5 20 21 22 20 21 22 14 23 14 23 1 24 1 24 25 26 27 25 26 -179.9864 0.0181 -0.0122 179.9907 179.7573 -0.4778 -0.4285 179.951 -13.3923 167.8339 168.7084 -10.0654 -4.7188 174.3893 173.1714 -7.7204 -179.4871 -0.7636 1.0424 -179.3365 0.3433 -179.6621 -179.4174 0.5771 0.6963 -178.8357 -179.5531 0.915 -0.0199 179.9958 179.9852 0.0009 178.6852 -0.0501 -1.7829 179.4818 -179.8893 -58.8787 58.8462 0.457 121.4676 -120.8075 0.0109 -179.9952 179.9953 -0.0108 0.0035 180.0002 -179.9904 0.0063 92.6664 -25.0714 -146.506 -86.4636 155.7986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 222.2021999999999 AuxInfo=1/0/N:12,16,13,11,14,8,10,15,6,7,9,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.1/rA:27SO1N2NN2C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;s3;s1s6;s6;s4s5s8;s3s5;s7;s10;s11;s1s13;s2s4;s15;s8;s11;s4;s12;s12;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.886097 0.000000 2.890367 5.182462 0.000000 6.451809 2.326864 4.188241 0.000000 5.235248 2.820920 2.424333 2.399164 0.000000 2.749131 5.248316 1.372431 3.704437 2.782346 0.000000 1.740061 6.648924 2.386646 4.947218 4.230336 1.450278 0.000000 4.076675 4.319374 2.422991 2.440657 2.432712 1.403853 2.508575 0.000000 5.146135 2.950282 2.774309 1.413994 1.366803 2.410318 3.771650 1.418335 0.000000 4.251050 4.110755 1.369710 3.639502 1.372488 2.347061 3.645670 2.744335 2.340683 0.000000 2.564088 7.409373 3.716582 5.454740 5.269270 2.567096 1.372090 3.116151 4.524325 4.896853 0.000000 5.020156 4.713995 2.454541 4.845850 2.446884 3.707398 4.839136 4.233543 3.695026 1.489226 6.168830 0.000000 2.554998 8.796645 4.677775 6.886025 6.537604 3.761633 2.340696 4.517452 5.907477 5.978243 1.436989 7.099676 0.000000 1.727379 9.137885 4.453633 7.438300 6.640100 3.915510 2.509623 4.998500 6.280457 5.821058 2.342152 6.713197 1.367239 0.000000 7.683687 1.201659 5.176670 1.437856 2.952115 4.947945 6.271089 3.795399 2.546015 4.318619 6.855791 5.217910 8.281281 8.776247 0.000000 8.888838 2.402501 6.535588 2.437593 4.392057 6.141509 7.363418 4.856212 3.798727 5.757400 7.753577 6.677923 9.190120 9.834758 1.505313 0.000000 4.486057 4.851859 3.401147 2.695027 3.416131 2.167373 2.763004 1.082264 2.192048 3.826545 2.859839 5.315767 4.293423 5.053349 4.114286 4.902212 0.000000 3.617370 7.177617 4.266936 5.067438 5.367518 2.948856 2.180194 2.990774 4.388082 5.269375 1.080992 6.656240 2.210442 3.350717 6.484108 7.212944 2.372499 0.000000 6.631707 3.203884 4.714228 1.023150 3.279833 3.958639 4.999920 2.570714 2.069559 4.400614 5.253076 5.706657 6.684949 7.405543 2.122952 2.538113 2.400451 4.685912 0.000000 6.064641 4.167169 3.374337 4.822134 2.553686 4.495056 5.743817 4.752206 3.911728 2.156582 7.029532 1.103814 8.047330 7.737881 4.881168 6.320662 5.814427 7.413222 5.777939 0.000000 4.820642 5.489786 2.682225 5.627423 3.271503 4.006229 4.933055 4.750985 4.410812 2.151360 6.287073 1.101712 7.068603 6.530824 6.038469 7.530424 5.810621 6.888990 6.464786 1.787150 0.000000 5.163479 5.387155 2.870310 5.410633 3.084031 4.125291 5.143165 4.735174 4.272875 2.143722 6.474690 1.101989 7.323166 6.854563 5.817905 7.205079 5.797216 7.014770 6.216663 1.779321 1.771627 0.000000 3.607023 9.588452 5.720400 7.578108 7.465889 4.721217 3.349608 5.307824 6.722714 6.994369 2.208039 8.156628 1.081303 2.174584 8.990641 9.786412 4.904705 2.583087 7.257909 9.086533 8.139286 8.383082 0.000000 2.468078 10.159838 5.338793 8.504188 7.612161 4.935689 3.562472 6.063567 7.323171 6.706518 3.383236 7.469674 2.198054 1.077368 9.831421 10.906786 6.129661 4.345069 8.482157 8.522570 7.191856 7.551117 2.644357 0.000000 9.002760 3.149534 6.742145 2.733835 4.698079 6.293244 7.461901 5.004880 4.049013 6.026008 7.794562 6.976105 9.215921 9.894165 2.178411 1.098174 4.984774 7.223445 2.623482 6.695103 7.907387 7.356752 9.779097 10.962413 0.000000 9.795297 2.561316 7.306393 3.382576 5.021157 7.048854 8.327579 5.822156 4.654781 6.390288 8.787101 7.130966 10.223846 10.818953 2.143973 1.103911 5.949324 8.279924 3.619477 6.616677 7.983938 7.661276 10.846735 11.885308 1.766741 0.000000 9.073529 3.106866 6.925144 2.772780 4.969278 6.363003 7.468778 5.010384 4.165169 6.294789 7.698411 7.332811 9.120465 9.875801 2.178518 1.097517 4.856557 7.050363 2.581869 7.042854 8.104559 7.937960 9.627574 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2.617856 4.925583 6.136768 7.183877 4.742153 4.013034 6.217835 7.327006 7.346887 8.734617 9.569554 2.216102 1.105413 4.487012 6.594539 2.247325 7.094918 8.000087 8.054516 9.220467 10.657697 1.790696 1.796641 0.000000 1.0160751 0.2280592 0.1872473 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= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38043 LenC2= 6573 LenP2D= 21343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.22D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1061.95906521906 -1061.89992723036 0.059137988702 -1062.23076659585 -0.330839365495 -1062.21414002839 0.016626567464 -1062.33442663942 -0.120286611034 -1062.35660575505 -0.022179115629 -1062.35754865846 -0.000942903410 -1062.35776691258 -0.000218254121 -1062.35780889729 -0.000041984711 -1062.35781021427 -0.000001316974 -1062.35782654143 -0.000016327159 -1062.35782647169 0.000000069741 -1062.35782664507 -0.000000173387 -1062.35782679074 -0.000000145671 -1062.35782680481 -0.000000014070 -1062.35782680627 -0.000000001460 -1062.35782680631 -0.000000000038 -1062.35782680633 -0.000000000019 -1062.35782681 18 1.058879116115e+03 -4.716547238717e+03 1.484052629565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.30887120e-01 -2.13056404e+00 4.34870818e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.003246299 0.053307467 0.001266361 0.024799355 0.065433713 -0.027181984 0.004775704 0.010418077 -0.000380198 -0.002026235 0.007569213 0.001337811 0.001999553 0.000715333 0.000394357 -0.000251814 0.004344783 0.001380786 0.016940049 -0.003706069 -0.000268307 0.005586994 0.000552265 -0.000770301 0.000079780 0.000542610 0.000270277 -0.002183829 -0.017578827 -0.001764415 -0.012994970 -0.016731269 -0.000206267 0.005516148 0.012822577 -0.002316738 0.009618891 -0.024735855 -0.000692612 -0.013999891 -0.003950578 0.000094852 -0.032688461 -0.058530867 0.022782105 0.018298445 -0.006621810 0.002632342 -0.000325336 -0.008203163 -0.000535356 0.005003191 -0.006182082 -0.000256149 0.002529377 0.000342691 -0.000003301 -0.001134746 -0.004107952 0.000917809 -0.002823557 -0.001011107 0.000114687 -0.001739526 0.000500185 0.002652039 -0.006023720 -0.005286208 -0.000067513 -0.006285097 0.004015240 0.000169537 -0.003257196 -0.001424654 0.004345470 -0.002394902 0.001681290 -0.000923352 -0.003771909 -0.004175006 -0.002991941 0.065433713 0.014359346 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1062.36926979914 -1062.36944066681 -0.000170867668 -1062.36943980869 0.000000858126 -1062.36944112762 -0.000001318932 -1062.36951332449 -0.000072196873 -1062.36951348661 -0.000000162116 -1062.36951338436 0.000000102243 -1062.36951354592 -0.000000161555 -1062.36951355774 -0.000000011817 -1062.36951355805 -0.000000000313 -1062.36951355808 -0.000000000026 -1062.36951355811 -0.000000000033 -1062.36951356 12 1.058205420026e+03 -4.690780223133e+03 1.471499019276e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.124867 -18.746870 -14.055441 -14.002893 -14.001683 -10.019655 -10.003237 -9.977794 -9.974859 -9.948531 -9.938572 -9.931303 -9.926296 -9.923008 -9.913525 -9.884086 -7.725809 -5.747555 -5.742722 -5.737778 -0.962850 -0.919186 -0.874274 -0.824742 -0.804988 -0.744860 -0.692081 -0.684096 -0.673311 -0.658134 -0.610353 -0.583389 -0.553501 -0.525712 -0.500557 -0.489118 -0.468934 -0.461967 -0.433995 -0.429651 -0.417929 -0.401245 -0.390882 -0.372186 -0.369353 -0.362025 -0.359757 -0.356246 -0.351765 -0.350764 -0.336660 -0.327631 -0.314189 -0.300613 -0.270946 -0.248064 -0.237131 -0.227164 -0.219641 -0.211807 -0.191371 -0.097931 -0.072456 -0.037755 -0.014688 0.000783 0.021291 0.031885 0.046490 0.080300 0.085089 0.095244 0.106944 0.114822 0.121493 0.126787 0.134601 0.148155 0.153832 0.158649 0.166850 0.184780 0.192972 0.199872 0.203886 0.210186 0.215525 0.229756 0.236900 0.240218 0.247995 0.255445 0.261181 0.268267 0.275741 0.279962 0.286286 0.293109 0.298567 0.304482 0.311702 0.322174 0.338400 0.342043 0.345176 0.355141 0.363976 0.365185 0.372854 0.379887 0.389170 0.397401 0.398942 0.406961 0.421903 0.436062 0.453874 0.461852 0.483596 0.488907 0.496378 0.517963 0.528348 0.545382 0.547545 0.568616 0.578701 0.591070 0.593443 0.616105 0.624919 0.631786 0.645029 0.674825 0.678814 0.693336 0.721971 0.754232 0.780455 0.809906 0.822652 0.824964 0.852278 0.860354 0.888752 0.893641 0.903805 0.913272 0.941457 0.977541 0.988727 1.001104 1.030958 1.035585 1.065549 1.069009 1.074125 1.105112 1.133964 1.150359 1.178089 1.202657 1.224307 1.293535 1.307527 1.356071 1.389108 1.433217 1.507071 1.648104 5.084798 5.123570 5.243099 7.462910 22.313339 22.397238 22.440667 22.465103 22.484685 22.565304 22.595448 22.640209 22.670458 22.694371 22.745127 31.465296 31.531476 31.556380 41.531344 191.727122 121.095919 29.117023 22.044524 22.044982 22.044663 15.959154 15.956436 15.956622 15.954631 15.953156 15.955361 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2.920076 2.712139 2.621629 2.331188 2.806422 2.367310 2.077638 2.256363 2.793979 2.488757 2.912279 2.245931 2.217579 2.135510 2.165232 2.136366 2.620661 2.606538 2.889479 2.699653 2.727527 2.743862 2.847401 2.828071 2.638431 2.883731 2.941358 2.811748 2.945563 2.818450 2.774684 2.667519 2.800731 2.622682 2.658536 2.541988 2.758260 2.650355 2.759632 2.843947 2.659002 2.678007 2.688789 2.779467 3.706652 3.243636 3.995534 4.042090 5.083099 13.837249 13.886747 13.872365 29.805860 57.407810 57.405912 57.403747 57.409345 57.405633 57.404642 57.386613 57.386735 57.397495 57.391016 57.386784 80.073062 80.072269 80.069665 105.847087 495.319846 1.058205420026D+03 PT4099.200S 2018-02-23T20:00:48.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O N N N C C C C C C C C C C C H H H H H H H H H H H 0.370943 -0.138411 -0.080230 -0.450419 -0.004956 0.364985 -0.272139 -0.463295 0.253554 -0.008680 -0.309208 -0.764089 -0.159741 -0.551301 0.221618 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5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74109 1.22726 0.97890 1.00606 1.10332 0.86135 1.79010 1.79856 1.80570 0.21151 0.20997 0.20963 0.59999 0.71250 0.79268 0.29732 0.51561 0.82287 1.13255 0.85913 0.98132 0.85280 1.27537 1.10270 0.99048 0.39069 0.24696 0.34869 1.15975 0.83027 0.88559 0.76345 1.05799 1.00263 0.86940 0.12617 0.07802 0.29578 1.15918 0.83107 0.82725 0.74199 0.97385 0.98212 1.15729 0.11106 0.16499 0.47705 1.15976 0.83024 0.89233 0.74329 1.12749 0.93996 0.86258 0.20773 -0.05769 0.28589 1.17442 0.81386 0.77333 0.32248 0.92810 0.88224 0.75702 -0.20024 -0.00796 0.19363 1.17439 0.81382 0.73614 0.73806 0.87430 0.87460 0.84070 -0.05881 -0.03206 0.29667 1.17424 0.81406 0.74047 0.55054 0.90013 0.93133 0.82382 0.04723 0.21023 0.26623 1.17440 0.81409 0.77704 0.24856 0.88822 0.87796 0.78304 0.05246 -0.05203 0.18764 1.17451 0.81410 0.78665 0.35087 0.85085 0.93405 0.72976 0.20354 -0.03327 0.20870 1.17437 0.81409 0.75092 0.53703 0.91442 0.91897 0.78351 0.07328 0.07806 0.23621 1.17418 0.81429 0.72725 0.70862 0.95354 0.85985 0.92884 0.22900 0.14821 0.20825 1.17441 0.81419 0.75709 0.46049 0.90209 0.92177 0.78736 0.03269 0.05007 0.24262 1.17445 0.81415 0.75794 0.64500 0.92268 0.86738 0.80065 0.18517 0.05302 0.30465 1.17460 0.81419 0.79565 0.24641 0.83489 0.89189 0.73336 0.10673 0.03995 0.15076 1.17420 0.81431 0.72603 0.72096 0.92211 0.87924 0.93553 0.21379 0.16538 0.23846 0.51342 0.26744 0.51319 0.24677 0.49731 0.19371 0.50690 0.23460 0.50494 0.25599 0.50518 0.25745 0.51124 0.24142 0.50720 0.22590 0.50290 0.24221 0.50450 0.22833 0.50896 0.27555 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 S O N N N C C C C C C C C C C C H H H H H H H H H H H 0.315579 -0.180687 -0.069051 -0.425857 0.008421 0.363128 -0.257809 -0.458279 0.248624 -0.019766 -0.280836 -0.752038 -0.142784 -0.525095 0.211563 -0.790004 0.219140 0.240037 0.308979 0.258499 0.239068 0.237372 0.247333 0.266901 0.254896 0.267174 0.215492 0.00000 -7.75583548e-01 -2.24062685e+00 3.26514026e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9713 -5.6951 0.8299 6.0835 -98.9694 -86.3466 -104.2724 -9.9723 3.8873 0.2890 -2.4399 10.1829 -7.7430 -9.9723 3.8873 0.2890 -44.5655 -29.5256 -4.6956 39.9925 -82.7382 16.4609 36.5877 -0.8838 -1.2239 1.5087 -5318.5232 -1346.8554 -137.9736 -97.5786 139.2350 143.5235 -15.1355 85.3166 -17.9679 -1104.4320 -1045.1187 -271.1022 3.8649 28.1052 21.5005 0 -1062.3695136 8.396E-9 1.218E-5 -1.8140034,7.5707108,-5.7567075,-7.4141921,2.8901256,0.214886 C01 [X(C11H11N3O1S1)] -0.7755835 -2.2406268 0.326514 @ -0.000001426 -0.000009278 -0.000000718 -0.000001950 -0.000016203 0.000008203 0.000004783 -0.000012542 -0.000013837 0.000039675 -0.000025248 -0.000000335 0.000006662 -0.000020352 0.000007425 0.000002714 0.000025184 0.000004986 -0.000012299 0.000003819 0.000000571 0.000018849 0.000000273 -0.000000199 -0.000023977 0.000025960 -0.000011379 -0.000002759 0.000021306 0.000002169 0.000025766 -0.000002078 -0.000000155 -0.000016387 -0.000024841 -0.000011404 -0.000029004 -0.000002173 0.000000019 0.000004286 0.000013139 0.000000510 -0.000018326 0.000021053 0.000005755 -0.000028871 -0.000001594 -0.000001672 -0.000005441 -0.000003479 0.000000887 -0.000005055 -0.000005283 0.000000157 -0.000009539 0.000005409 0.000005181 0.000002829 0.000006612 -0.000003747 0.000000155 0.000001859 0.000000245 0.000014350 0.000003146 0.000007084 0.000005896 -0.000005093 0.000000109 -0.000003208 0.000006263 0.000000058 0.000012381 -0.000002737 -0.000000409 0.000011808 -0.000000018 -0.000003429 0.000008087 -0.000003103 0.000003924 222.2021999999999 AuxInfo=1/0/N:12,16,13,11,14,8,10,15,6,7,9,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.1/rA:27SO1N2NN2C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;s3;s1s6;s6;s4s5s8;s3s5;s7;s10;s11;s1s13;s2s4;s15;s8;s11;s4;s12;s12;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000256714 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H11N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.2021999999999 0 1 AuxInfo=1/0/N:12,16,13,11,14,8,10,15,6,7,9,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.1/rA:27SO1N2NN2C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;s3;s1s6;s6;s4s5s8;s3s5;s7;s10;s11;s1s13;s2s4;s15;s8;s11;s4;s12;s12;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-689.inp" -scrdir="/scratch/" chk=000256714-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 000256714 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 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000169 0.000042 0.161091 0.033330 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.300494e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1098.7062717917 190 440 190 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.2021999999999 AuxInfo=1/0/N:12,16,13,11,14,8,10,15,6,7,9,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.1/rA:27SO1N2NN2C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;s3;s1s6;s6;s4s5s8;s3s5;s7;s10;s11;s1s13;s2s4;s15;s8;s11;s4;s12;s12;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.103801 0.000000 2.969468 5.315174 0.000000 6.528747 2.370301 4.189149 0.000000 5.326155 2.921392 2.434775 2.395687 0.000000 2.820371 5.382910 1.379224 3.710453 2.801061 0.000000 1.810650 6.791551 2.416324 4.953600 4.260280 1.460598 0.000000 4.160025 4.421204 2.432495 2.432276 2.439171 1.416836 2.522938 0.000000 5.230155 3.044252 2.777694 1.411604 1.364043 2.423029 3.789638 1.420588 0.000000 4.327300 4.226782 1.366095 3.626303 1.370618 2.345132 3.664185 2.734542 2.325233 0.000000 2.651883 7.535776 3.763141 5.448842 5.300933 2.591731 1.395299 3.127505 4.539407 4.924796 0.000000 5.088778 4.830448 2.454708 4.851507 2.455873 3.717155 4.869185 4.241981 3.697492 1.507450 6.214613 0.000000 2.650357 8.937888 4.750281 6.882714 6.587391 3.798087 2.372946 4.534469 5.931179 6.033767 1.436640 7.178326 0.000000 1.788788 9.324080 4.543363 7.468347 6.719232 3.964178 2.542184 5.038648 6.331811 5.904307 2.356027 6.816799 1.389417 0.000000 7.790131 1.252410 5.223003 1.419804 3.004802 4.978688 6.294924 3.794247 2.565617 4.368634 6.850086 5.297941 8.281527 8.826214 0.000000 8.974334 2.448215 6.590399 2.453266 4.480054 6.160012 7.355863 4.839772 3.833275 5.835240 7.691234 6.805286 9.123568 9.832742 1.532370 0.000000 4.581102 4.932705 3.427022 2.678626 3.427688 2.194840 2.786942 1.094127 2.198448 3.828577 2.867655 5.335988 4.298330 5.085514 4.080117 4.826066 0.000000 3.710634 7.240598 4.281829 5.013007 5.352764 2.946906 2.194515 2.961857 4.358318 5.255587 1.093133 6.663547 2.228011 3.382758 6.414147 7.075833 2.335174 0.000000 6.685920 3.227386 4.702971 1.022651 3.275964 3.945248 4.979723 2.542039 2.060832 4.380301 5.212165 5.709922 6.640734 7.397044 2.073986 2.493053 2.351764 4.596342 0.000000 6.143449 4.252469 3.367930 4.782191 2.512825 4.491353 5.766652 4.731319 3.873621 2.147261 7.061905 1.099357 8.117214 7.843414 4.931109 6.419139 5.802538 7.396863 5.733072 0.000000 5.020982 5.465630 2.751558 5.530142 3.193362 4.050976 5.040650 4.735569 4.340238 2.154536 6.403821 1.104638 7.252454 6.769983 5.982042 7.511933 5.806034 6.942784 6.373645 1.801994 0.000000 5.021471 5.643576 2.753369 5.528516 3.190869 4.053469 5.040991 4.742260 4.344957 2.156197 6.402709 1.104654 7.250492 6.768445 6.045450 7.503681 5.818007 6.941490 6.325140 1.803514 1.774064 0.000000 3.704643 9.736214 5.806529 7.588419 7.528850 4.776428 3.401338 5.343749 6.762204 7.062169 2.235740 8.246998 1.092457 2.189398 8.993909 9.710188 4.928172 2.636085 7.226564 9.166784 8.329800 8.327198 0.000000 2.505961 10.362664 5.438260 8.546498 7.704418 4.993257 3.603334 6.114901 7.386368 6.803985 3.410990 7.588518 2.236136 1.088945 9.896439 10.918957 6.173409 4.394141 8.485590 8.648569 7.463999 7.462107 2.668889 0.000000 9.308290 2.991978 6.932448 2.933222 4.833851 6.522379 7.706007 5.231614 4.241983 6.167248 8.035024 7.094576 9.454870 10.162782 2.168754 1.106015 5.220159 7.419456 2.908414 6.684440 7.915331 7.663112 10.032133 11.243065 0.000000 9.840244 2.602018 7.360081 3.344221 5.138934 7.025762 8.259298 5.743260 4.659248 6.502525 8.633471 7.335261 10.065258 10.749238 2.153296 1.100108 5.775241 8.030990 3.496456 6.829554 7.980284 8.099487 10.660578 11.832141 1.784680 0.000000 8.894189 3.306506 6.778135 2.617856 4.925583 6.136768 7.183877 4.742154 4.013034 6.217835 7.327006 7.346888 8.734618 9.569554 2.216103 1.105413 4.487013 6.594539 2.247325 7.094918 8.000088 8.054516 9.220468 10.657697 1.790696 1.796641 0.000000 C11H11N3OS 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 0 222.2021999999999 AuxInfo=1/0/N:12,16,13,11,14,8,10,15,6,7,9,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.1/rA:27SO1N2NN2C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;s3;s1s6;s6;s4s5s8;s3s5;s7;s10;s11;s1s13;s2s4;s15;s8;s11;s4;s12;s12;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0160751 0.2280592 0.1872473 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= 7503 NPrTT= 38043 LenC2= 6573 LenP2D= 21343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.22D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1061.97018415403 -1061.82178433169 0.148399822338 -1062.19310120086 -0.371316869167 -1062.22860754536 -0.035506344497 -1062.35869806393 -0.130090518574 -1062.36771094306 -0.009012879135 -1062.36915219666 -0.001441253598 -1062.36939669966 -0.000244502995 -1062.36943994275 -0.000043243093 -1062.36944234681 -0.000002404061 -1062.36950467659 -0.000062329784 -1062.36950451951 0.000000157081 -1062.36950477105 -0.000000251540 -1062.36950494265 -0.000000171598 -1062.36950496287 -0.000000020222 -1062.36950496430 -0.000000001427 -1062.36950496440 -0.000000000101 -1062.36950496441 -0.000000000007 -1062.36950496440 0.000000000007 -1062.36950496 19 1.058205451177e+03 -4.690780393833e+03 1.471499165900e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121601. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.37D-15 1.19D-09 XBig12= 7.49D+02 2.16D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.37D-15 1.19D-09 XBig12= 1.95D+02 2.68D+00. 81 vectors produced by pass 2 Test12= 9.37D-15 1.19D-09 XBig12= 9.12D-01 1.03D-01. 81 vectors produced by pass 3 Test12= 9.37D-15 1.19D-09 XBig12= 5.46D-04 2.45D-03. 65 vectors produced by pass 4 Test12= 9.37D-15 1.19D-09 XBig12= 8.62D-08 3.10D-05. 14 vectors produced by pass 5 Test12= 9.37D-15 1.19D-09 XBig12= 9.31D-12 3.48D-07. 2 vectors produced by pass 6 Test12= 9.37D-15 1.19D-09 XBig12= 1.24D-15 6.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 405 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.946 10.219 178.948 0.511 -1.982 72.676 510.743 33.715 390.263 -2.341 -7.815 113.957 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1343.500S 2018-02-23T20:06:32.000+01:00 -88.12486 -18.74687 -14.05544 -14.00289 -14.00168 -10.01966 -10.00323 -9.97779 -9.97485 -9.94854 -9.93857 -9.93130 -9.92630 -9.92301 -9.91353 -9.88409 -7.72581 -5.74755 -5.74272 -5.73777 -0.96285 -0.91919 -0.87427 -0.82474 -0.80499 -0.74486 -0.69208 -0.68410 -0.67331 -0.65813 -0.61035 -0.58339 -0.55350 -0.52571 -0.50056 -0.48912 -0.46893 -0.46196 -0.43399 -0.42965 -0.41793 -0.40124 -0.39088 -0.37219 -0.36935 -0.36202 -0.35976 -0.35624 -0.35176 -0.35076 -0.33666 -0.32763 -0.31419 -0.30061 -0.27094 -0.24806 -0.23713 -0.22716 -0.21964 -0.21181 -0.19137 -0.09793 -0.07245 -0.03775 -0.01469 0.00078 0.02129 0.03189 0.04649 0.08030 0.08510 0.09524 0.10695 0.11482 0.12150 0.12679 0.13461 0.14816 0.15385 0.15866 0.16686 0.18478 0.19299 0.19989 0.20390 0.21019 0.21553 0.22977 0.23692 0.24024 0.24801 0.25544 0.26119 0.26826 0.27575 0.27999 0.28630 0.29314 0.29858 0.30448 0.31172 0.32221 0.33841 0.34205 0.34518 0.35514 0.36399 0.36520 0.37286 0.37990 0.38918 0.39741 0.39894 0.40696 0.42191 0.43606 0.45388 0.46185 0.48358 0.48892 0.49638 0.51796 0.52836 0.54538 0.54754 0.56862 0.57871 0.59107 0.59345 0.61610 0.62492 0.63178 0.64503 0.67482 0.67881 0.69336 0.72197 0.75422 0.78047 0.80990 0.82266 0.82497 0.85227 0.86035 0.88875 0.89365 0.90383 0.91328 0.94147 0.97754 0.98876 1.00110 1.03096 1.03561 1.06555 1.06901 1.07413 1.10512 1.13396 1.15037 1.17810 1.20266 1.22433 1.29354 1.30754 1.35609 1.38912 1.43325 1.50708 1.64807 5.08479 5.12359 5.24308 7.46291 22.31334 22.39724 22.44067 22.46510 22.48469 22.56530 22.59545 22.64021 22.67046 22.69437 22.74513 31.46530 31.53148 31.55638 41.53135 191.72713 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 S O N N N C C C C C C C C C C C H H H H H H H H H H H 0.315566 -0.180695 -0.069199 -0.425941 0.008288 0.363338 -0.257930 -0.458265 0.248794 -0.019761 -0.280819 -0.751998 -0.142790 -0.525069 0.211621 -0.790015 0.219133 0.240044 0.308988 0.258489 0.239064 0.237368 0.247328 0.266894 0.254897 0.267174 0.215494 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 S O N N N C C C C C C C C C C C 0.315566 -0.180695 -0.069199 -0.116953 0.008288 0.363338 -0.257930 -0.239132 0.248794 -0.019761 -0.040775 -0.017077 0.104538 -0.258175 0.211621 -0.052449 0.00000 -6.52635975e-01 -2.27630687e+00 3.47497102e-01 2.77945536e+02 1.02190300e+01 1.78947733e+02 5.10509772e-01 -1.98179100e+00 7.26758083e+01 -5.4386 -0.0016 -0.0015 0.0017 2.5665 5.2297 18.0386 23.3300 38.9249 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9322 23.2927 38.9139 55.1964 66.2650 80.9139 105.9589 134.1099 167.7447 220.4585 234.9395 241.6962 283.5513 340.6628 358.8519 453.2740 476.9999 527.5818 560.4781 566.9887 570.1909 610.6720 618.7847 623.2916 677.9065 686.3620 708.1022 711.8771 759.3862 778.8971 826.0533 834.4503 870.3171 906.2312 913.6653 926.4137 957.6404 982.2928 1025.6031 1032.5977 1051.7563 1057.9129 1078.7546 1101.0279 1184.5292 1206.1878 1228.4129 1258.7038 1321.9722 1342.1437 1368.8482 1379.5278 1384.3709 1408.2745 1437.8706 1453.6592 1459.8523 1463.1601 1465.7852 1470.9259 1532.2966 1544.1242 1570.1784 1666.0003 2987.7062 2999.1753 3074.9816 3080.0663 3128.0388 3136.9082 3147.8795 3167.5952 3186.3737 3234.1264 3533.1787 5.3009 1.0664 5.4883 1.0516 3.9779 5.1959 5.9771 4.8137 3.4097 10.3290 4.8233 6.4674 3.2140 4.5617 5.9271 5.5159 4.9856 4.2692 3.0846 3.2069 4.8652 2.9899 7.6429 1.2773 6.8473 5.7961 6.0890 1.1988 2.7277 5.4167 4.8151 1.3510 2.0025 5.1504 1.3798 8.2224 2.7001 1.6923 3.3497 1.6792 1.6196 1.9020 1.5728 1.3755 2.6132 1.9811 1.5562 4.7421 2.5782 4.5071 3.3402 1.2324 1.5511 2.6266 1.8475 1.3616 1.0471 1.6266 2.5664 1.1063 5.3122 3.2762 5.9484 6.4112 1.0380 1.0378 1.0986 1.0967 1.0981 1.1000 1.0926 1.0899 1.0970 1.1000 1.0763 0.0010 0.0003 0.0049 0.0019 0.0103 0.0200 0.0395 0.0510 0.0565 0.2958 0.1569 0.2226 0.1522 0.3119 0.4497 0.6677 0.6684 0.7001 0.5709 0.6074 0.9320 0.6569 1.7242 0.2924 1.8540 1.6088 1.7988 0.3579 0.9268 1.9362 1.9359 0.5543 0.8937 2.4921 0.6787 4.1578 1.4589 0.9621 2.0759 1.0549 1.0555 1.2542 1.0784 0.9825 2.1603 1.6982 1.3836 4.4266 2.6547 4.7835 3.6875 1.3818 1.7515 3.0692 2.2505 1.6952 1.3148 2.0517 3.2487 1.4103 7.3487 4.6024 8.6407 10.4843 5.4592 5.5001 6.1204 6.1300 6.3303 6.3772 6.3788 6.4429 6.5624 6.7790 7.9165 7.0304 0.1391 0.4864 0.4452 0.5491 2.4293 0.1379 2.5555 7.7890 0.7240 1.1144 0.3077 0.2297 1.8888 1.0561 3.5914 5.3862 26.3112 0.0916 2.4148 6.8766 1.3129 1.3923 78.2358 1.7686 10.2547 10.0732 96.0002 0.9384 13.5353 9.5535 16.5639 47.3216 2.7097 0.5509 1.8661 29.3566 10.5028 28.6466 17.9208 7.3700 14.8088 12.8666 12.6050 100.6980 137.5861 11.2361 162.9257 1.3688 75.0693 33.5405 51.9321 64.8336 63.3092 370.1314 158.9353 16.4128 18.1066 45.9713 9.2814 199.8813 636.8827 217.1141 140.0321 9.2230 6.4904 16.6754 11.8108 9.0700 7.6421 8.9598 7.9293 7.0985 0.8235 11.7722 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.01 -0.01 0.05 0.10 0.08 0.43 -0.01 0.00 -0.04 -0.01 0.00 -0.14 -0.01 0.01 -0.11 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 0.01 -0.09 -0.01 0.00 -0.08 0.00 0.00 0.01 -0.01 0.01 -0.10 0.00 -0.01 0.05 -0.01 -0.01 0.08 0.02 0.01 0.08 -0.04 -0.09 -0.13 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.03 -0.02 -0.32 -0.02 0.00 0.12 0.21 -0.04 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