Gaussian 09 GINC-KIMIK2069 CBGUSER 000264722 EM64L-G09RevD.01 6-Mar-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 212.1874999999999 0 1 AuxInfo=1/0/N:14,11,10,15,12,13,8,7,9,5,6,4,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.2,11.2,12.2/rA:27SONN2N2N2C3C3C3CCC3CCC3HHHHHHHHHHHH/rB:;;;;;s3s5;s4s7;s1s6s8;s1;s10;s3s4;s2s3;s11;s5s6;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24775.inp" -scrdir="/scratch/" chk=000264722.chk nprocshared=4 mem=3GB #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 000264722 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 10 10 10 11 11 11 12 13 13 14 14 14 15 9 10 13 27 7 12 13 8 12 7 15 9 15 8 9 11 16 17 14 18 19 20 21 22 23 24 25 26 1.7367 1.8225 1.4151 0.9857 1.4017 1.4373 1.4766 1.406 1.3353 1.3704 1.3572 1.3528 1.3803 1.4482 1.4118 1.5235 1.1073 1.1072 1.5284 1.1106 1.1106 1.0834 1.1142 1.1137 1.0965 1.0965 1.0965 1.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 9 13 7 7 12 8 7 9 3 3 5 4 4 7 1 1 6 1 1 1 11 11 16 10 10 10 14 14 18 3 3 4 2 2 2 3 3 21 11 11 11 23 23 24 5 5 6 1 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 10 27 12 13 13 12 15 15 5 8 8 7 9 9 6 8 8 11 16 17 16 17 17 14 18 19 18 19 19 4 20 20 3 21 22 21 22 22 23 24 25 24 25 25 6 26 26 104.2794 111.7898 105.8306 126.1183 127.837 106.1234 113.6217 119.0516 129.7175 105.9266 124.3536 109.6368 134.1448 116.2184 120.146 119.7237 120.1303 105.9496 110.2767 110.2736 112.1599 112.1623 106.0804 110.7046 110.708 110.7099 109.3228 109.3227 105.9504 112.4589 121.1272 126.4137 109.4575 111.1438 103.5409 109.5672 110.5493 112.4355 111.7367 110.9969 111.7372 107.3584 107.4166 107.3598 126.6234 117.2723 116.1043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 10 10 9 9 9 27 27 27 12 12 13 13 7 7 13 13 7 7 7 12 12 12 12 12 8 8 15 15 7 7 15 15 9 9 3 3 5 5 4 4 7 7 1 1 1 16 16 16 17 17 17 10 10 10 18 18 18 19 19 19 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 10 10 10 13 13 13 7 7 7 7 12 12 12 12 13 13 13 13 13 13 8 8 12 12 7 7 15 15 9 9 15 15 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 6 8 11 16 17 3 21 22 5 8 5 8 4 20 4 20 2 21 22 2 21 22 7 9 3 20 3 8 6 26 1 8 5 26 4 9 4 9 1 6 1 6 14 18 19 14 18 19 14 18 19 23 24 25 23 24 25 23 24 25 -0.1198 179.9042 179.9613 58.3739 -58.4503 68.2468 -52.9159 -173.8486 -179.0915 1.4527 -4.0824 176.4618 -1.5595 178.5709 -176.4543 3.6762 -99.4075 22.7046 147.1624 74.5089 -163.3791 -38.9212 0.0283 179.9533 0.9396 -179.1991 -179.0239 0.3423 -0.1021 179.9917 -179.9731 0.0028 -0.0664 179.8407 -0.9717 179.0883 179.5353 -0.4047 0.2647 -179.7113 -179.814 0.21 179.992 -58.6054 58.5883 -59.6386 61.764 178.9577 59.625 -178.9724 -61.7787 60.1876 179.9925 -60.2005 -62.0286 57.7763 177.5833 -177.594 -57.7891 62.0179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 162 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= 7021 NPrTT= 35330 LenC2= 6117 LenP2D= 19884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.89D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00252 0.00390 0.00454 0.00996 0.01221 0.01370 0.01656 0.01729 0.01936 0.02095 0.02145 0.02377 0.03750 0.03822 0.04167 0.04612 0.04859 0.05085 0.05296 0.05515 0.05560 0.06762 0.07663 0.08017 0.10243 0.11881 0.11994 0.13564 0.14667 0.15288 0.15908 0.15994 0.16002 0.16009 0.16736 0.18134 0.19725 0.22014 0.23007 0.23208 0.24446 0.24592 0.24980 0.25180 0.25579 0.25835 0.27303 0.29558 0.29825 0.31001 0.32213 0.32350 0.32540 0.32546 0.32893 0.33002 0.33425 0.34069 0.34078 0.34206 0.34352 0.34847 0.35633 0.38386 0.42088 0.42381 0.44187 0.45254 0.47553 0.49820 0.51272 0.51981 0.53170 0.55176 RFO step: Lambda=-6.12831292D-09. 1 2 0.00054384 0.00000026 0.00000028 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.40457 3.59683 2.71918 1.89167 2.63002 2.65467 2.80849 2.66138 2.54506 2.57865 2.58139 2.58601 2.58691 2.69869 2.68647 2.90526 2.08175 2.08169 2.92246 2.09195 2.09205 2.05657 2.09609 2.07953 2.08958 2.08768 2.08955 2.06584 1.75411 1.88128 1.85134 2.13620 2.29564 1.81962 1.95051 2.08645 2.21517 1.85056 2.21712 1.92419 2.34252 2.01639 2.09894 2.10660 2.07764 1.89760 1.87263 1.87188 1.96254 1.96239 1.89257 1.93458 1.91796 1.91750 1.91356 1.91307 1.86592 1.97899 2.12974 2.17445 1.94043 1.94903 1.87469 1.87930 1.89663 1.92351 1.94052 1.93273 1.93975 1.88274 1.88284 1.88294 2.21807 2.03701 2.02809 -0.00190 -3.14112 -3.13084 1.02559 -1.00471 1.04312 -1.05630 3.11602 -3.10488 0.01012 0.03986 -3.12832 -0.01272 3.13268 3.12532 -0.01247 -0.85662 1.28356 -2.91631 2.28901 -1.85399 0.22933 -0.00248 3.12441 0.00936 -3.13615 3.12953 0.01995 -0.00590 3.14147 -3.13198 0.00728 -0.00712 3.12872 -0.00500 -3.13492 3.10996 -0.01995 0.01762 -3.12163 -3.13926 0.00468 3.13600 -1.02931 1.01904 -1.07615 1.04172 3.09007 1.06599 -3.09932 -1.05097 1.05068 -3.13963 -1.04701 -1.06978 1.02309 3.11571 -3.11294 -1.02006 1.07255 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 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 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00001 -0.00001 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00005 0.00003 -0.00002 -0.00002 0.00006 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00009 0.00000 -0.00009 0.00009 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00008 0.00001 0.00006 0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00004 0.00005 0.00005 -0.00077 -0.00074 -0.00076 -0.00002 -0.00004 0.00020 0.00019 0.00006 0.00004 -0.00019 -0.00021 0.00107 0.00104 0.00104 0.00136 0.00133 0.00133 0.00002 0.00001 -0.00005 -0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00003 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00000 0.00005 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00003 -0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00014 -0.00005 -0.00007 -0.00008 -0.00006 0.00000 0.00002 0.00001 -0.00004 0.00000 0.00004 0.00008 0.00001 -0.00004 -0.00008 -0.00012 0.00004 0.00004 0.00002 0.00013 0.00013 0.00012 0.00001 -0.00001 -0.00001 0.00003 0.00006 0.00001 -0.00004 -0.00005 -0.00010 0.00008 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00005 0.00011 -0.00007 0.00009 -0.00009 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00004 0.00005 -0.00004 0.00008 -0.00003 0.00001 0.00007 -0.00002 0.00001 0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00010 -0.00001 -0.00007 0.00007 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00011 0.00002 0.00008 0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00016 -0.00004 -0.00002 -0.00003 -0.00001 -0.00077 -0.00072 -0.00075 -0.00006 -0.00004 0.00024 0.00026 0.00006 0.00000 -0.00027 -0.00033 0.00111 0.00108 0.00106 0.00149 0.00146 0.00144 0.00004 0.00000 -0.00006 0.00000 0.00004 0.00001 -0.00002 -0.00007 -0.00009 0.00011 -0.00004 0.00001 0.00000 0.00003 0.00003 0.00006 0.00013 -0.00007 0.00009 -0.00011 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 3.40453 3.59688 2.71914 1.89175 2.62998 2.65468 2.80856 2.66136 2.54507 2.57868 2.58137 2.58603 2.58691 2.69867 2.68649 2.90525 2.08175 2.08169 2.92246 2.09195 2.09205 2.05657 2.09611 2.07954 2.08959 2.08768 2.08955 2.06584 1.75410 1.88118 1.85134 2.13613 2.29571 1.81963 1.95050 2.08647 2.21514 1.85058 2.21712 1.92418 2.34253 2.01639 2.09895 2.10661 2.07763 1.89762 1.87260 1.87186 1.96255 1.96240 1.89257 1.93458 1.91796 1.91750 1.91356 1.91307 1.86592 1.97898 2.12973 2.17448 1.94032 1.94905 1.87477 1.87931 1.89666 1.92348 1.94052 1.93272 1.93975 1.88275 1.88284 1.88295 2.21807 2.03702 2.02808 -0.00174 -3.14117 -3.13087 1.02556 -1.00472 1.04235 -1.05703 3.11527 -3.10494 0.01009 0.04010 -3.12805 -0.01266 3.13268 3.12504 -0.01280 -0.85552 1.28464 -2.91525 2.29050 -1.85253 0.23077 -0.00245 3.12441 0.00929 -3.13616 3.12957 0.01996 -0.00592 3.14140 -3.13207 0.00739 -0.00716 3.12874 -0.00500 -3.13489 3.10999 -0.01990 0.01775 -3.12170 -3.13917 0.00457 3.13600 -1.02931 1.01904 -1.07617 1.04170 3.09005 1.06598 -3.09933 -1.05097 1.05066 -3.13965 -1.04703 -1.06980 1.02307 3.11569 -3.11296 -1.02008 1.07253 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.002943 0.000544 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.911192e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 10 10 10 11 11 11 12 13 13 14 14 14 15 9 10 13 27 7 12 13 8 12 7 15 9 15 8 9 11 16 17 14 18 19 20 21 22 23 24 25 26 1.8016 1.9034 1.4389 1.001 1.3917 1.4048 1.4862 1.4083 1.3468 1.3646 1.366 1.3685 1.3689 1.4281 1.4216 1.5374 1.1016 1.1016 1.5465 1.107 1.1071 1.0883 1.1092 1.1004 1.1058 1.1048 1.1057 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 9 13 7 7 12 8 7 9 3 3 5 4 4 7 1 1 6 1 1 1 11 11 16 10 10 10 14 14 18 3 3 4 2 2 2 3 3 21 11 11 11 23 23 24 5 5 6 1 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 10 27 12 13 13 12 15 15 5 8 8 7 9 9 6 8 8 11 16 17 16 17 17 14 18 19 18 19 19 4 20 20 3 21 22 21 22 22 23 24 25 24 25 25 6 26 26 100.5029 107.7896 106.0741 122.3953 131.5303 104.2567 111.7558 119.5451 126.92 106.029 127.0315 110.2479 134.2166 115.5309 120.2605 120.6993 119.04 108.7245 107.2937 107.2511 112.445 112.4367 108.4361 110.8432 109.8911 109.8648 109.6389 109.6109 106.9094 113.3877 122.025 124.5869 111.1782 111.6711 107.412 107.6761 108.6689 110.2091 111.1834 110.7372 111.1393 107.8732 107.8789 107.8846 127.0862 116.712 116.201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D56 D57 D58 D59 10 10 9 9 9 27 27 27 12 12 13 13 7 7 13 13 7 7 7 12 12 12 12 12 8 8 15 15 7 7 15 15 9 9 3 3 5 5 4 4 7 7 1 1 1 16 16 16 17 17 17 10 10 10 18 18 18 19 19 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 9 9 10 10 10 13 13 13 7 7 7 7 12 12 12 12 13 13 13 13 13 13 8 8 12 12 7 7 15 15 9 9 15 15 8 8 8 8 9 9 9 9 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.1874999999999 AuxInfo=1/0/N:14,11,10,15,12,13,8,7,9,5,6,4,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.2,11.2,12.2/rA:27SONN2N2N2C3C3C3CCC3CCC3HHHHHHHHHHHH/rB:;;;;;s3s5;s4s7;s1s6s8;s1;s10;s3s4;s2s3;s11;s5s6;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.036868 0.000000 4.995651 2.361192 0.000000 3.290189 4.310519 2.305502 0.000000 4.584986 3.881236 2.509469 3.645115 0.000000 2.684399 5.917475 4.111483 3.764710 2.445867 0.000000 4.045338 3.354526 1.401675 2.332884 1.370374 2.733701 0.000000 2.727735 4.394023 2.275052 1.405960 2.492953 2.395970 1.448160 0.000000 1.736687 5.605630 3.587354 2.595138 2.848401 1.352822 2.428331 1.411785 0.000000 1.822485 8.359472 6.393268 5.008777 5.322379 2.926990 5.214822 4.157333 2.810493 0.000000 2.677405 9.619125 7.627799 5.949406 6.792306 4.434991 6.554870 5.353578 4.127395 1.523512 0.000000 4.571838 3.204238 1.437326 1.335302 3.614427 4.523283 2.264901 2.191456 3.590102 6.220667 7.246166 0.000000 6.443033 1.415128 1.476646 3.727803 3.151833 5.256496 2.566176 3.715386 4.951653 7.759140 9.047303 2.617298 0.000000 4.086940 10.844038 8.897151 7.376693 7.754237 5.313371 7.723874 6.645866 5.319904 2.510726 1.528434 8.643622 10.269788 0.000000 3.964634 5.155483 3.644841 4.111218 1.357166 1.380322 2.282603 2.731809 2.355622 4.291091 5.806978 4.476016 4.482178 6.613307 0.000000 2.438469 8.256047 6.501719 5.343030 5.190476 2.812499 5.255311 4.363716 3.003168 1.107255 2.195379 6.473437 7.791109 2.787759 4.072658 0.000000 2.438419 8.542105 6.494432 5.343385 5.191435 2.815103 5.253981 4.363385 3.003776 1.107244 2.195399 6.473055 7.799175 2.787683 4.075057 1.769511 0.000000 2.845215 9.619629 7.752677 5.938202 7.130377 4.878551 6.772404 5.502750 4.402085 2.179694 1.110580 7.248831 9.185116 2.166296 6.240889 2.563145 3.115764 0.000000 2.845076 9.866705 7.746497 5.938416 7.131087 4.880085 6.771338 5.502426 4.402468 2.179710 1.110569 7.248395 9.191927 2.166286 6.242495 3.115760 2.563289 1.773310 0.000000 5.448186 3.312793 2.202181 2.162009 4.605226 5.602580 3.292754 3.248212 4.625651 7.166938 8.093870 1.083395 2.913743 9.535023 5.539806 7.454978 7.457656 8.027881 8.030262 0.000000 6.744034 2.093181 2.126938 4.413330 2.796579 5.145857 2.711476 4.076576 5.119456 7.862459 9.240836 3.483595 1.114166 10.356284 4.143913 7.842439 7.773605 9.482959 9.425969 3.934763 0.000000 7.060910 1.995199 2.138969 4.100730 4.115713 6.116432 3.407353 4.371939 5.685779 8.483697 9.704387 2.844709 1.113660 10.983263 5.421867 8.621284 8.506227 9.842716 9.741817 2.777115 1.851673 0.000000 4.446259 10.846702 9.053280 7.674141 7.744116 5.322848 7.828919 6.847917 5.492074 2.782347 2.186232 8.899101 10.375478 1.096456 6.550375 2.605838 3.149154 2.536432 3.093159 9.823856 10.424194 11.170308 0.000000 4.854375 11.748155 9.784471 8.121277 8.776978 6.348313 8.666815 7.514104 6.242549 3.470997 2.176994 9.422320 11.188066 1.096455 7.670174 3.798091 3.798108 2.498136 2.498210 10.258562 11.328419 11.863579 1.766858 0.000000 4.446225 11.065801 9.048097 7.674363 7.744897 5.324381 7.828105 6.847742 5.492477 2.782455 2.186236 8.898812 10.381588 1.096453 6.552043 3.149463 2.605882 3.093168 2.536361 9.825850 10.372660 11.081886 1.767515 1.766871 0.000000 4.796281 5.844184 4.583829 5.213430 2.104641 2.112074 3.288482 3.833720 3.329296 4.763197 6.280418 5.529197 5.217981 6.864891 1.102750 4.407159 4.411498 6.790599 6.793491 6.577748 4.692072 6.181405 6.697969 7.953206 6.701051 0.000000 6.863674 0.985666 2.645319 4.487046 3.552896 5.552190 3.258623 4.335389 5.387537 8.047589 9.345184 3.594809 2.002416 10.496704 4.736772 7.821473 8.256811 9.330131 9.698724 3.907769 2.352785 2.854675 10.406903 11.425493 10.737635 5.339117 0.000000 1.6149939 0.2338248 0.2094148 -14.01070 -10.01258 -9.99233 -9.98450 -9.98280 -9.97586 -9.95328 -9.92334 -9.90385 -9.88605 -7.70103 -5.72402 -5.71747 -5.71123 -0.98569 -0.95357 -0.90926 -0.84969 -0.81966 -0.76081 -0.72457 -0.69139 -0.66653 -0.62508 -0.60300 -0.59154 -0.54812 -0.53069 -0.51767 -0.49305 -0.47732 -0.45779 -0.43176 -0.42716 -0.42590 -0.41614 -0.40356 -0.39503 -0.38264 -0.36423 -0.35081 -0.32378 -0.32257 -0.30913 -0.30625 -0.29353 -0.29097 -0.27642 -0.26233 -0.25241 -0.24616 -0.23701 -0.20864 -0.20331 -0.08262 -0.05697 -0.02516 0.01821 0.02703 0.05268 0.07922 0.08435 0.09019 0.09484 0.10118 0.10893 0.11649 0.12595 0.13638 0.14348 0.14972 0.15012 0.16877 0.17110 0.17639 0.18602 0.19115 0.20762 0.21645 0.22524 0.22970 0.23703 0.24274 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7.505652 9.330841 2.183553 6.262453 2.549681 3.112561 0.000000 2.956256 9.766966 7.908964 6.196026 7.207214 4.904619 6.876690 5.676646 4.506299 2.178502 1.107068 7.499945 9.314270 2.183232 6.253532 3.112315 2.552495 1.778762 0.000000 5.523484 4.096522 2.186146 2.159220 4.561004 5.587812 3.272822 3.233301 4.623688 7.259799 8.324819 1.088288 2.973361 9.728611 5.506850 7.446229 7.450975 8.314629 8.312821 0.000000 6.829527 2.116511 2.107169 4.257199 3.178826 5.363032 2.896895 4.090039 5.219305 7.990830 9.395396 3.229635 1.109201 10.483761 4.488741 8.015809 7.768267 9.716841 9.511181 3.571142 0.000000 7.128070 2.056491 2.113469 4.075724 4.059698 6.087178 3.396130 4.347328 5.675546 8.523236 9.848254 2.780195 1.100442 11.061180 5.383168 8.488607 8.525917 9.972902 10.000147 2.697771 1.812351 0.000000 4.567834 10.336099 9.060078 7.820584 7.678009 5.266799 7.802809 6.920529 5.532196 2.805437 2.202325 9.004861 10.310760 1.105761 6.437941 2.649346 3.190644 2.547774 3.109917 9.959105 10.592594 11.128432 0.000000 5.000154 11.455061 9.894587 8.366739 8.783517 6.337715 8.722498 7.664704 6.335438 3.503487 2.195911 9.643863 11.236750 1.104752 7.614664 3.844720 3.840215 2.523386 2.521880 10.520398 11.470300 11.998014 1.786903 0.000000 4.562156 10.488336 9.046693 7.813690 7.665608 5.254142 7.787377 6.908122 5.520665 2.803077 2.201752 8.997828 10.293018 1.105741 6.426279 3.194766 2.641418 3.109749 2.547735 9.955450 10.400562 11.150406 1.787768 1.787016 0.000000 4.852107 4.727312 4.532015 5.206486 2.098469 2.095363 3.258791 3.826647 3.331280 4.709464 6.223592 5.477223 5.064739 6.721956 1.093196 4.316838 4.307788 6.755733 6.750631 6.530183 5.103870 6.128163 6.518356 7.823857 6.510013 0.000000 6.565608 1.001031 2.589372 4.657264 2.182814 4.558727 2.626163 4.010823 4.807116 7.397074 8.889691 3.947555 1.988148 9.807969 3.424253 7.100075 7.277947 9.141783 9.277775 4.594501 2.376003 2.883371 9.672745 10.853074 9.799165 3.799276 0.000000 1.5372946 0.2392264 0.2100002 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= 173 173 173 173 173 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 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= 7021 NPrTT= 35330 LenC2= 6127 LenP2D= 19913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.94D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 172 173 173 173 173 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1041.26907039597 -1041.25986146073 0.009208935240 -1041.47400069225 -0.214139231520 -1041.48736529127 -0.013364599024 -1041.51392552448 -0.026560233210 -1041.51724186057 -0.003316336090 -1041.51751505192 -0.000273191350 -1041.51753875168 -0.000023699761 -1041.51754220636 -0.000003454677 -1041.51766870452 -0.000126498157 -1041.51766859524 0.000000109279 -1041.51766881171 -0.000000216468 -1041.51766893655 -0.000000124850 -1041.51766894379 -0.000000007237 -1041.51766894465 -0.000000000854 -1041.51766894475 -0.000000000104 -1041.51766894476 -0.000000000006 -1041.51766894 17 1.037804156924e+03 -4.562002231375e+03 1.424574971889e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.38252259e-02 -5.11893188e-01 1.09814917e-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 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.003403127 0.034216428 -0.001397240 -0.018247894 0.002920476 -0.022548454 0.007697823 0.005277993 0.006844017 0.006551870 0.006483726 -0.001803743 -0.013141025 0.004009088 0.000808212 -0.005330253 -0.019704741 0.001172278 0.016476819 0.001126030 0.001494111 -0.027688857 -0.004882232 0.001356703 -0.011778117 -0.004990484 0.000805220 0.008636447 -0.020020293 0.000172428 0.007449126 0.006867578 -0.000744864 -0.002613086 -0.022888449 0.003872629 0.003066990 0.002690319 0.007921370 0.005445999 -0.000591788 -0.000299534 0.008396206 0.003192433 -0.001043383 -0.000530116 0.003384314 0.000617286 -0.000594391 0.003312089 -0.000801642 -0.001499358 -0.001693584 0.001084696 -0.001641416 -0.001749175 -0.000755475 -0.001332605 0.002906928 -0.000091040 0.005344899 0.006964543 0.004065889 0.008334878 -0.006538583 0.000666305 -0.000888664 -0.003589204 -0.005127289 0.004689128 0.003250634 -0.000421293 -0.000221493 -0.003173566 0.005458214 -0.001321917 0.006141728 -0.000130210 0.001335881 -0.002922207 -0.001175193 0.034216428 0.008482458 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1041.52872630250 -1041.52874244628 -0.000016143780 -1041.52874146549 0.000000980790 -1041.52874271894 -0.000001253449 -1041.52874275791 -0.000000038970 -1041.52874277063 -0.000000012721 -1041.52874277231 -0.000000001682 -1041.52874277243 -0.000000000117 -1041.52874277244 -0.000000000006 -1041.52874277 9 1.037553238844e+03 -4.559889613549e+03 1.423565720583e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 -88.102330 -18.776152 -14.081544 -14.030694 -14.018005 -14.017372 -10.011340 -9.993425 -9.992523 -9.987800 -9.981179 -9.957751 -9.928435 -9.907176 -9.892180 -7.703534 -5.726541 -5.720922 -5.713857 -0.983165 -0.948191 -0.915789 -0.851715 -0.822412 -0.750014 -0.725202 -0.689395 -0.666115 -0.625949 -0.606438 -0.595199 -0.547169 -0.530373 -0.519976 -0.490531 -0.479905 -0.459219 -0.432754 -0.426829 -0.423346 -0.415705 -0.395151 -0.392701 -0.381131 -0.368302 -0.354377 -0.329942 -0.326661 -0.311733 -0.309474 -0.297313 -0.289655 -0.279231 -0.257390 -0.252512 -0.250629 -0.238997 -0.218711 -0.207424 -0.090054 -0.059173 -0.026515 -0.004348 0.026681 0.047048 0.076813 0.080035 0.088517 0.092360 0.098436 0.107014 0.117478 0.120669 0.134368 0.137447 0.154352 0.163065 0.166898 0.168030 0.170327 0.183440 0.192061 0.202015 0.210183 0.215293 0.220368 0.227570 0.242090 0.248728 0.256116 0.267435 0.269667 0.271215 0.272603 0.282961 0.291786 0.296631 0.307037 0.316034 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 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 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1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74108 1.22729 0.97855 1.00687 1.08805 0.85838 1.78873 1.79706 1.80889 0.21199 0.21089 0.20935 0.58017 0.68475 0.83133 0.28121 0.53984 0.87702 1.13234 0.85949 0.94725 0.90493 1.21713 1.08199 1.14485 0.45636 0.28843 0.39441 1.15924 0.83094 0.83450 0.69780 0.98254 0.98048 1.12057 0.07622 0.07309 0.41497 1.15986 0.83021 0.89421 0.77387 0.96092 1.05506 0.87568 0.00412 0.21017 0.28834 1.15973 0.83036 0.88186 0.74829 1.05908 0.98733 0.89053 0.15885 0.06997 0.30955 1.15971 0.83036 0.88050 0.75172 1.11404 0.95003 0.87514 0.19461 -0.06220 0.30621 1.17428 0.81404 0.76883 0.24717 0.86246 0.89655 0.83799 0.02261 -0.01977 0.20757 1.17425 0.81393 0.75813 0.36534 0.92092 0.85397 0.85032 -0.17681 0.09693 0.21749 1.17442 0.81395 0.75003 0.68175 0.90604 0.87853 0.77051 0.08004 0.03517 0.24808 1.17438 0.81416 0.72646 0.75968 0.81166 0.85242 0.96136 0.07802 0.12261 0.30488 1.17428 0.81430 0.72199 0.61928 0.83684 0.88957 0.93280 0.04203 0.13996 0.17790 1.17443 0.81417 0.78157 0.43454 0.90339 0.84811 0.80957 0.12648 0.11943 0.21097 1.17443 0.81431 0.75439 0.61918 0.81161 0.88066 0.87315 0.10531 0.14527 0.11408 1.17426 0.81438 0.72529 0.68520 0.88637 0.89286 0.92123 0.17504 0.17873 0.21860 1.17446 0.81422 0.78279 0.47206 0.83762 0.96076 0.75897 0.20761 0.16025 0.20404 0.50844 0.21709 0.50837 0.21764 0.51213 0.27087 0.51210 0.27152 0.51088 0.21546 0.51210 0.25635 0.51520 0.25307 0.51015 0.27610 0.51037 0.26562 0.51018 0.27648 0.51494 0.23430 0.46578 0.14873 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 N C C C C C C C C C H H H H H H H H H H H H 0.278571 -0.427192 -0.170338 -0.052440 -0.095544 -0.000135 0.188271 0.125524 -0.338517 -0.605627 -0.348929 -0.222668 -0.292383 -0.671965 -0.372757 0.274464 0.273992 0.216997 0.216388 0.273651 0.231554 0.231733 0.213755 0.224013 0.213336 0.250759 0.385486 0.00000 8.53683193e-02 -2.80328083e-01 5.48844704e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2170 -0.7125 1.3950 1.5814 -80.6083 -98.9319 -97.8613 -8.7750 -9.4119 -0.5559 11.8588 -6.4647 -5.3941 -8.7750 -9.4119 -0.5559 -4.1635 -51.2916 -4.5262 -37.2109 38.2899 39.5172 -14.5606 -12.4562 -5.2728 0.6010 -5415.1024 -880.6960 -171.4349 -227.8517 -156.7453 -86.0476 -46.5811 38.6333 -58.1875 -1050.5520 -992.3652 -181.7569 -35.5010 16.7946 -23.2420 0 -1041.5287428 8.971E-9 5.698E-6 8.8167609,-4.8063531,-4.0104078,-6.5239769,-6.9975082,-0.4132685 C01 [X(C9H12N4O1S1)] 0.0853683 -0.2803281 0.5488447 @ -0.000012249 -0.000001657 0.000002628 0.000001294 -0.000001362 -0.000007979 -0.000001011 -0.000014608 -0.000007778 -0.000002784 -0.000006012 -0.000004556 -0.000004576 -0.000006649 -0.000005577 0.000002578 -0.000012023 0.000005499 0.000001197 0.000012582 0.000002443 -0.000011010 -0.000002590 0.000006050 0.000013871 0.000017922 -0.000010322 0.000007020 -0.000003614 -0.000001262 0.000002695 -0.000001180 0.000000401 0.000011469 0.000014582 0.000001333 0.000003968 0.000004645 0.000001143 0.000000128 -0.000001272 0.000001450 -0.000009239 0.000005241 -0.000002535 -0.000001606 -0.000000307 0.000001788 -0.000001290 0.000000368 0.000001629 0.000000106 -0.000001741 -0.000000618 -0.000000211 -0.000000065 -0.000000115 -0.000003452 -0.000001558 -0.000004213 -0.000002028 0.000001508 -0.000000186 0.000000870 -0.000000220 -0.000001178 -0.000000201 -0.000002480 0.000001364 0.000000428 -0.000000153 0.000001103 -0.000000789 -0.000000539 0.000002592 0.000001310 -0.000000298 0.000004939 0.000003510 0.000001479 0.000011958 212.1874999999999 AuxInfo=1/0/N:14,11,10,15,12,13,8,7,9,5,6,4,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.2,11.2,12.2/rA:27SONN2N2N2C3C3C3CCC3CCC3HHHHHHHHHHHH/rB:;;;;;s3s5;s4s7;s1s6s8;s1;s10;s3s4;s2s3;s11;s5s6;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000264722 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H12N4OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.1874999999999 0 1 AuxInfo=1/0/N:14,11,10,15,12,13,8,7,9,5,6,4,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.2,11.2,12.2/rA:27SONN2N2N2C3C3C3CCC3CCC3HHHHHHHHHHHH/rB:;;;;;s3s5;s4s7;s1s6s8;s1;s10;s3s4;s2s3;s11;s5s6;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15788.inp" -scrdir="/scratch/" chk=000264722-Freq.chk nprocshared=4 mem=3GB #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 000264722 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000262 0.000050 0.051759 0.020579 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.353354e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1057.2419312939 182 420 182 59 59 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 0 212.1874999999999 AuxInfo=1/0/N:14,11,10,15,12,13,8,7,9,5,6,4,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.2,11.2,12.2/rA:27SONN2N2N2C3C3C3CCC3CCC3HHHHHHHHHHHH/rB:;;;;;s3s5;s4s7;s1s6s8;s1;s10;s3s4;s2s3;s11;s5s6;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.944915 0.000000 5.054390 2.413388 0.000000 3.367165 4.598061 2.299848 0.000000 4.670561 2.927287 2.465887 3.647274 0.000000 2.757417 5.236975 4.076343 3.778605 2.448513 0.000000 4.098324 2.947444 1.391745 2.327004 1.364565 2.702978 0.000000 2.807494 4.250360 2.252552 1.408341 2.499740 2.404658 1.428083 0.000000 1.801622 5.260950 3.570393 2.607083 2.869240 1.368458 2.410486 1.421620 0.000000 1.903360 7.973157 6.419500 5.111249 5.332371 2.920733 5.220496 4.223024 2.849347 0.000000 2.804479 9.422430 7.749480 6.170845 6.845406 4.453559 6.632930 5.504976 4.224155 1.537396 0.000000 4.651188 3.659470 1.404790 1.346790 3.566175 4.503696 2.234513 2.175194 3.586377 6.301161 7.451331 0.000000 6.489930 1.438928 1.486189 3.751042 3.012503 5.158329 2.522307 3.683961 4.905847 7.737878 9.125883 2.636410 0.000000 4.222757 10.439396 8.958089 7.569667 7.732121 5.283611 7.741589 6.757850 5.387707 2.539130 1.546497 8.804974 10.263088 0.000000 4.031982 4.231988 3.605281 4.114211 1.366011 1.368934 2.260490 2.734081 2.365198 4.265908 5.802981 4.437930 4.357707 6.537092 0.000000 2.466364 7.718061 6.436396 5.354171 5.134123 2.759670 5.184113 4.349032 2.976833 1.101616 2.206894 6.454779 7.679523 2.831911 3.996516 0.000000 2.465740 7.927967 6.426362 5.353990 5.122374 2.742587 5.169316 4.338831 2.965032 1.101585 2.206767 6.454529 7.663876 2.827131 3.983478 1.787341 0.000000 2.962200 9.601118 7.921304 6.202050 7.217301 4.915106 6.891090 5.688770 4.517358 2.178799 1.107013 7.505652 9.330841 2.183553 6.262453 2.549682 3.112561 0.000000 2.956256 9.766966 7.908964 6.196025 7.207214 4.904619 6.876689 5.676646 4.506299 2.178502 1.107068 7.499945 9.314270 2.183232 6.253531 3.112315 2.552495 1.778762 0.000000 5.523484 4.096522 2.186146 2.159221 4.561004 5.587812 3.272822 3.233301 4.623688 7.259799 8.324818 1.088289 2.973362 9.728611 5.506851 7.446228 7.450975 8.314629 8.312821 0.000000 6.829527 2.116511 2.107169 4.257200 3.178826 5.363032 2.896895 4.090039 5.219305 7.990830 9.395396 3.229635 1.109201 10.483761 4.488741 8.015808 7.768267 9.716842 9.511181 3.571143 0.000000 7.128070 2.056491 2.113469 4.075724 4.059698 6.087177 3.396129 4.347327 5.675546 8.523235 9.848254 2.780195 1.100442 11.061180 5.383167 8.488606 8.525917 9.972902 10.000146 2.697771 1.812351 0.000000 4.567834 10.336098 9.060077 7.820583 7.678008 5.266798 7.802808 6.920528 5.532196 2.805438 2.202324 9.004860 10.310760 1.105761 6.437940 2.649346 3.190643 2.547774 3.109916 9.959104 10.592593 11.128431 0.000000 5.000154 11.455061 9.894586 8.366739 8.783517 6.337714 8.722497 7.664704 6.335438 3.503487 2.195911 9.643862 11.236750 1.104752 7.614663 3.844720 3.840215 2.523386 2.521879 10.520398 11.470300 11.998013 1.786903 0.000000 4.562156 10.488335 9.046693 7.813689 7.665608 5.254142 7.787377 6.908122 5.520666 2.803077 2.201752 8.997828 10.293019 1.105740 6.426279 3.194766 2.641418 3.109749 2.547735 9.955450 10.400562 11.150406 1.787768 1.787016 0.000000 4.852107 4.727311 4.532014 5.206486 2.098469 2.095363 3.258791 3.826647 3.331280 4.709463 6.223592 5.477222 5.064738 6.721956 1.093196 4.316837 4.307788 6.755734 6.750630 6.530183 5.103869 6.128162 6.518356 7.823856 6.510013 0.000000 6.565608 1.001030 2.589372 4.657264 2.182814 4.558727 2.626163 4.010822 4.807116 7.397074 8.889690 3.947555 1.988148 9.807969 3.424253 7.100074 7.277947 9.141783 9.277775 4.594501 2.376003 2.883370 9.672745 10.853074 9.799165 3.799276 0.000000 C9H12N4OS 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 0 212.1874999999999 AuxInfo=1/0/N:14,11,10,15,12,13,8,7,9,5,6,4,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.2,11.2,12.2/rA:27SONN2N2N2C3C3C3CCC3CCC3HHHHHHHHHHHH/rB:;;;;;s3s5;s4s7;s1s6s8;s1;s10;s3s4;s2s3;s11;s5s6;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5372946 0.2392265 0.2100002 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= 7021 NPrTT= 35330 LenC2= 6127 LenP2D= 19913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.94D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 173 173 173 173 173 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1041.28813246191 -1041.26949796928 0.018634492631 -1041.48994395222 -0.220445982936 -1041.49294749226 -0.003003540041 -1041.52498861841 -0.032041126151 -1041.52827421301 -0.003285594606 -1041.52860428909 -0.000330076075 -1041.52862916951 -0.000024880423 -1041.52863250015 -0.000003330637 -1041.52873221017 -0.000099710027 -1041.52873210192 0.000000108253 -1041.52873232913 -0.000000227213 -1041.52873246489 -0.000000135753 -1041.52873247064 -0.000000005754 -1041.52873247229 -0.000000001652 -1041.52873247235 -0.000000000057 -1041.52873247238 -0.000000000027 -1041.52873247 17 1.037553256420e+03 -4.559889703931e+03 1.423565783745e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 402653184 MDV= 263863194 LenX= 263863194 LenY= 263829629 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= 16653 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= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741843. 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= 16653 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= 8.64D-15 1.19D-09 XBig12= 5.06D+02 1.68D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.64D-15 1.19D-09 XBig12= 2.21D+02 2.87D+00. 81 vectors produced by pass 2 Test12= 8.64D-15 1.19D-09 XBig12= 1.24D+00 1.16D-01. 81 vectors produced by pass 3 Test12= 8.64D-15 1.19D-09 XBig12= 7.95D-04 2.55D-03. 60 vectors produced by pass 4 Test12= 8.64D-15 1.19D-09 XBig12= 1.26D-07 3.17D-05. 12 vectors produced by pass 5 Test12= 8.64D-15 1.19D-09 XBig12= 1.71D-11 6.06D-07. 2 vectors produced by pass 6 Test12= 8.64D-15 1.19D-09 XBig12= 1.82D-15 7.43D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 398 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.475 5.399 146.382 2.542 -1.996 76.765 408.955 -6.167 320.958 5.782 -7.670 124.523 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1113.700S Tue Mar 6 01:13:37 2018 -88.10233 -18.77615 -14.08154 -14.03068 -14.01800 -14.01737 -10.01134 -9.99343 -9.99252 -9.98780 -9.98117 -9.95776 -9.92844 -9.90718 -9.89218 -7.70354 -5.72654 -5.72093 -5.71386 -0.98317 -0.94819 -0.91579 -0.85171 -0.82241 -0.75001 -0.72520 -0.68939 -0.66612 -0.62595 -0.60644 -0.59520 -0.54717 -0.53037 -0.51997 -0.49053 -0.47990 -0.45922 -0.43275 -0.42683 -0.42334 -0.41570 -0.39515 -0.39270 -0.38113 -0.36830 -0.35438 -0.32994 -0.32666 -0.31173 -0.30947 -0.29731 -0.28966 -0.27923 -0.25739 -0.25251 -0.25063 -0.23900 -0.21871 -0.20743 -0.09005 -0.05918 -0.02652 -0.00436 0.02668 0.04705 0.07681 0.08004 0.08852 0.09235 0.09843 0.10702 0.11748 0.12067 0.13437 0.13746 0.15435 0.16307 0.16690 0.16805 0.17033 0.18344 0.19208 0.20202 0.21019 0.21529 0.22036 0.22761 0.24209 0.24872 0.25615 0.26744 0.26967 0.27122 0.27261 0.28295 0.29177 0.29663 0.30707 0.31603 0.32121 0.32299 0.32581 0.33142 0.35037 0.36156 0.37077 0.38374 0.39317 0.41759 0.42068 0.44184 0.45035 0.46776 0.47117 0.49015 0.52753 0.53956 0.55246 0.56101 0.57230 0.58151 0.60156 0.61264 0.62155 0.64426 0.64909 0.66334 0.69527 0.72892 0.74310 0.75642 0.79161 0.80813 0.81758 0.83918 0.85499 0.85801 0.86689 0.89315 0.90349 0.94326 0.95528 0.99177 0.99654 1.03061 1.04433 1.06008 1.07797 1.09032 1.09303 1.09936 1.11830 1.13849 1.14850 1.18020 1.20169 1.21355 1.33957 1.36816 1.41758 1.42719 1.47821 1.61667 5.11823 5.14393 5.28561 7.45829 22.33958 22.43282 22.46223 22.47963 22.50585 22.57776 22.60268 22.64450 22.70862 31.45553 31.49924 31.51704 31.53798 41.47125 191.71801 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 N C C C C C C C C C H H H H H H H H H H H H 0.278566 -0.427231 -0.170345 -0.052395 -0.095588 -0.000241 0.188236 0.125330 -0.338359 -0.605678 -0.348940 -0.222575 -0.292327 -0.671899 -0.372656 0.274475 0.274007 0.216999 0.216392 0.273605 0.231577 0.231709 0.213744 0.224003 0.213320 0.250780 0.385492 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 S O N N N N C C C C C C C C C 0.278566 -0.041739 -0.170345 -0.052395 -0.095588 -0.000241 0.188236 0.125330 -0.338359 -0.057196 0.084450 0.051030 0.170959 -0.020832 -0.121876 0.00000 6.94696871e-02 1.93184758e-01 -5.87298267e-01 2.36475133e+02 5.39871784e+00 1.46381965e+02 2.54175265e+00 -1.99590757e+00 7.67648493e+01 -12.8933 -2.3938 -0.0010 0.0017 0.0019 6.1045 25.4993 41.7195 58.9267 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 25.4672 41.2316 58.9125 66.7732 90.4646 114.7457 148.4203 171.3177 202.9401 227.9631 241.4552 254.5724 282.5133 343.8975 412.8393 435.5659 501.4559 535.3771 563.9833 611.3253 629.7638 642.2224 668.1495 692.3297 735.9837 742.7490 790.7834 822.2773 832.9248 854.6910 901.5300 910.1605 923.2636 988.9856 1016.6058 1046.1925 1059.8986 1087.6120 1109.4182 1125.7481 1166.4027 1188.1920 1214.2667 1235.7021 1253.6961 1284.6234 1285.3367 1298.9042 1320.2621 1336.4682 1347.7470 1372.4666 1390.8752 1391.2795 1403.6950 1440.9212 1442.5349 1474.9342 1475.8217 1478.2124 1485.8599 1527.0246 1543.8451 2978.9701 2979.7401 2990.2817 3038.6804 3041.9129 3078.2896 3081.6639 3104.9109 3119.9164 3174.0834 3233.2382 3399.3106 4.3087 1.6259 6.4374 4.8379 3.7912 3.3276 9.1317 4.8250 3.9829 1.1005 4.2416 3.8648 5.9897 3.9930 7.3066 11.7553 5.1233 4.3843 7.1949 1.5329 4.5218 3.1976 7.7045 5.4234 6.3762 1.0850 5.3129 10.7321 1.6146 1.1856 2.2768 4.7045 1.4324 3.1215 2.1395 2.9005 1.1818 4.7969 2.4353 5.0040 2.1052 2.3740 1.3996 1.8395 1.2589 1.1019 7.8235 4.0671 2.2585 1.4364 1.9092 2.5934 1.2039 1.6593 1.3228 1.1240 2.1120 1.0527 1.2670 1.0417 1.0818 9.0432 7.8432 1.0676 1.0354 1.0599 1.1019 1.0574 1.1014 1.0994 1.0979 1.1083 1.0924 1.0986 1.0661 0.0016 0.0016 0.0132 0.0127 0.0183 0.0258 0.1185 0.0834 0.0966 0.0337 0.1457 0.1476 0.2817 0.2782 0.7337 1.3140 0.7590 0.7404 1.3484 0.3375 1.0566 0.7770 2.0265 1.5316 2.0349 0.3527 1.9575 4.2753 0.6600 0.5103 1.0903 2.2961 0.7194 1.7989 1.3028 1.8704 0.7822 3.3431 1.7660 3.7364 1.6875 1.9747 1.2159 1.6549 1.1658 1.0714 7.6153 4.0428 2.3195 1.5117 2.0432 2.8782 1.3722 1.8923 1.5356 1.3750 2.5894 1.3492 1.6259 1.3411 1.4072 12.4240 11.0142 5.5819 5.4165 5.5842 5.9946 5.7648 6.1492 6.1514 6.2363 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