Gaussian 09 GINC-KIMIK2028 CBGUSER 000223695 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 204.23169999999988 0 1 AuxInfo=1/0/N:12,13,10,7,8,9,11,6,4,5,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:21SSNN2N2N2C3C3C3C3C3CCHHHHHHHH/rB:;;;;s3;;s3s4s7;s1s5s7;s6s7;s2s4s5;s1;s2;s10;s3;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25213.inp" -scrdir="/scratch/" chk=000223695.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 000223695 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 32 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 4 5 5 6 7 7 7 10 12 12 12 13 13 13 9 12 11 13 6 8 15 8 11 9 11 10 8 9 10 14 16 17 18 19 20 21 1.7442 1.7994 1.7551 1.7997 1.3752 1.392 1.0113 1.3759 1.3518 1.3472 1.3883 1.3495 1.4495 1.409 1.4392 1.0808 1.0978 1.0989 1.0989 1.0979 1.0983 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 6 6 8 8 9 3 8 8 9 3 3 4 1 1 5 6 6 7 2 2 4 1 1 1 16 16 17 2 2 2 19 19 20 1 2 3 3 3 4 5 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 13 13 13 12 13 8 15 15 11 11 10 9 10 10 4 7 7 5 7 7 7 14 14 4 5 5 16 17 18 17 18 18 19 20 21 20 21 21 105.1249 104.2621 110.6815 121.1079 128.2106 113.2373 118.0089 108.3266 115.7609 104.9668 139.2724 129.4167 106.1453 124.438 119.9842 118.8023 121.2134 109.8798 123.0426 127.0776 114.6466 118.0119 127.3415 108.0028 111.798 111.7993 108.9009 108.8984 107.378 107.6419 112.0065 112.0024 108.8428 108.8584 107.4173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 9 9 9 13 13 11 11 11 8 15 6 6 15 15 11 11 8 8 11 11 9 9 3 3 9 9 10 10 8 8 10 10 8 8 9 9 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 12 12 12 11 11 13 13 13 6 6 8 8 8 8 8 8 11 11 9 9 11 11 10 10 8 8 8 8 9 9 9 9 10 10 10 10 5 7 16 17 18 4 5 19 20 21 10 10 4 7 4 7 3 7 2 5 1 7 2 4 7 14 3 4 3 4 1 5 1 5 6 14 6 14 0.0389 -179.9706 -179.9792 60.232 -60.1926 179.9928 -0.018 179.9849 60.376 -60.3894 0.0047 179.9999 -179.9934 0.0003 0.0119 -179.9944 179.9975 0.005 179.9907 0.0027 179.9817 -0.0085 -179.9886 -0.001 -0.0079 179.9939 179.9925 -0.0135 -0.0048 179.9893 -179.9754 0.015 0.0205 -179.9891 0.0079 -179.994 -179.9883 0.0099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 126 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 21 21 21 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= 5253 NPrTT= 25946 LenC2= 4778 LenP2D= 15688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.40D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00374 0.00378 0.00964 0.01108 0.01627 0.01714 0.01730 0.01754 0.01770 0.01804 0.01869 0.01939 0.02108 0.02155 0.09931 0.10010 0.10419 0.10426 0.10862 0.15988 0.16000 0.16000 0.16000 0.16000 0.16075 0.16147 0.21289 0.24148 0.24838 0.24915 0.25000 0.25000 0.25000 0.25070 0.25552 0.26163 0.28798 0.30653 0.31312 0.33758 0.33804 0.33838 0.33875 0.33926 0.33976 0.35911 0.36986 0.40200 0.42656 0.45368 0.45794 0.46487 0.48362 0.50344 0.53146 0.53592 0.55742 RFO step: Lambda=-1.19007555D-05. 1 2 3 0.00190220 0.00000187 0.00000000 0.00000163 0.00000067 0.00000067 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.42738 3.54912 3.43674 3.54892 2.65111 2.60703 1.92338 2.56885 2.57001 2.56125 2.60239 2.57143 2.71799 2.69307 2.71341 2.05626 2.08102 2.07633 2.07624 2.08247 2.07659 2.07655 1.75844 1.76726 1.96423 2.08476 2.23419 1.96766 2.06931 1.83293 2.00622 1.83777 2.43919 2.23486 1.84617 2.20216 2.09284 2.08850 2.10184 1.94368 2.07884 2.26066 1.99671 2.06730 2.21918 1.83976 1.91408 1.91436 1.93688 1.93682 1.92036 1.83566 1.92025 1.92056 1.93202 1.93213 1.92166 0.00394 -3.13724 3.14100 1.05485 -1.05597 -3.13777 0.00545 -3.13740 1.06452 -1.05584 -0.00005 -3.14159 3.14154 0.00000 -0.00011 3.14154 -3.14138 0.00015 -3.14045 -0.00065 -3.14123 -0.00006 3.14036 0.00062 0.00008 3.14132 -3.14134 0.00030 0.00004 -3.14150 3.14083 -0.00034 -0.00045 3.14156 -0.00008 -3.14127 3.14122 0.00003 -0.00085 0.00039 -0.00104 0.00034 0.00010 -0.00040 -0.00004 0.00047 -0.00027 -0.00030 0.00018 -0.00029 0.00111 -0.00059 -0.00023 0.00005 -0.00028 -0.00006 -0.00006 -0.00033 -0.00006 -0.00007 0.00024 -0.00032 -0.00062 0.00030 0.00032 -0.00022 0.00021 0.00096 0.00015 0.00003 -0.00018 0.00015 0.00014 -0.00029 0.00028 -0.00022 -0.00006 -0.00051 0.00047 0.00005 -0.00031 0.00010 0.00021 -0.00016 -0.00001 -0.00002 0.00006 0.00007 0.00004 -0.00007 0.00001 -0.00001 0.00002 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00003 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00014 -0.00061 -0.00017 -0.00053 -0.00014 -0.00006 0.00014 -0.00029 0.00000 0.00015 0.00030 0.00001 0.00008 0.00029 0.00007 0.00014 0.00009 0.00013 0.00013 0.00010 0.00014 0.00014 -0.00007 -0.00011 -0.00039 0.00040 -0.00001 -0.00006 -0.00001 0.00059 0.00006 0.00013 -0.00019 -0.00031 0.00016 0.00015 0.00016 0.00006 -0.00021 -0.00048 0.00052 -0.00004 0.00006 -0.00013 0.00008 0.00012 0.00051 0.00052 -0.00035 -0.00036 -0.00040 0.00004 0.00053 0.00052 -0.00033 -0.00033 -0.00040 -0.00003 -0.00002 -0.00003 0.00005 -0.00012 0.00000 -0.00010 -0.00010 0.00000 -0.00020 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00007 0.00004 0.00002 0.00001 0.00007 -0.00004 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00233 0.00247 -0.00294 0.00221 0.00019 -0.00056 -0.00035 0.00156 -0.00043 -0.00071 -0.00019 -0.00077 0.00234 -0.00172 -0.00043 -0.00015 -0.00098 -0.00037 -0.00038 -0.00110 -0.00040 -0.00043 0.00104 -0.00088 -0.00092 -0.00007 0.00100 -0.00030 0.00049 0.00161 0.00048 0.00000 -0.00048 0.00108 0.00002 -0.00110 0.00093 -0.00097 0.00004 -0.00070 0.00100 -0.00030 -0.00114 0.00075 0.00039 -0.00119 -0.00072 -0.00080 0.00082 0.00091 0.00084 -0.00048 -0.00069 -0.00074 0.00051 0.00056 0.00075 -0.00051 -0.00037 0.00125 0.00132 0.00124 0.00169 -0.00073 0.00050 0.00052 0.00051 0.00019 0.00012 -0.00003 -0.00007 0.00005 0.00001 -0.00053 -0.00048 -0.00143 0.00123 0.00041 0.00026 0.00159 -0.00117 -0.00024 0.00000 -0.00021 -0.00025 -0.00007 -0.00011 0.00022 0.00036 0.00002 0.00016 0.00020 -0.00007 0.00039 0.00012 -0.00248 0.00186 -0.00311 0.00168 0.00005 -0.00062 -0.00021 0.00127 -0.00043 -0.00057 0.00011 -0.00076 0.00242 -0.00143 -0.00036 -0.00001 -0.00088 -0.00024 -0.00025 -0.00100 -0.00026 -0.00029 0.00097 -0.00099 -0.00132 0.00033 0.00099 -0.00037 0.00048 0.00220 0.00055 0.00012 -0.00067 0.00077 0.00018 -0.00095 0.00109 -0.00091 -0.00018 -0.00118 0.00152 -0.00034 -0.00108 0.00062 0.00047 -0.00107 -0.00021 -0.00028 0.00047 0.00055 0.00045 -0.00044 -0.00016 -0.00022 0.00019 0.00023 0.00036 -0.00054 -0.00039 0.00122 0.00137 0.00112 0.00169 -0.00083 0.00040 0.00052 0.00032 0.00020 0.00014 -0.00002 -0.00008 0.00005 0.00000 -0.00056 -0.00049 -0.00150 0.00128 0.00043 0.00027 0.00166 -0.00122 -0.00025 -0.00001 -0.00021 -0.00026 -0.00007 -0.00013 0.00022 0.00038 0.00002 0.00017 0.00020 -0.00006 0.00039 0.00013 3.42491 3.55097 3.43364 3.55059 2.65116 2.60642 1.92317 2.57011 2.56959 2.56068 2.60250 2.57067 2.72041 2.69164 2.71306 2.05625 2.08013 2.07609 2.07600 2.08147 2.07633 2.07626 1.75941 1.76627 1.96291 2.08509 2.23518 1.96729 2.06979 1.83512 2.00676 1.83790 2.43852 2.23563 1.84635 2.20121 2.09393 2.08759 2.10167 1.94250 2.08036 2.26032 1.99563 2.06791 2.21964 1.83869 1.91387 1.91407 1.93736 1.93737 1.92082 1.83522 1.92009 1.92034 1.93221 1.93236 1.92202 0.00339 -3.13763 -3.14097 1.05622 -1.05485 -3.13608 0.00462 -3.13699 1.06504 -1.05553 0.00015 -3.14145 3.14152 -0.00007 -0.00006 3.14153 3.14125 -0.00034 3.14124 0.00063 -3.14080 0.00021 -3.14116 -0.00059 -0.00016 3.14130 -3.14154 0.00004 -0.00003 3.14156 3.14105 0.00003 -0.00043 -3.14145 0.00012 -3.14133 -3.14158 0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001110 0.000278 0.006053 0.001903 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.938563e-06 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 1 1 2 2 3 3 3 4 4 5 5 6 7 7 7 10 12 12 12 13 13 13 9 12 11 13 6 8 15 8 11 9 11 10 8 9 10 14 16 17 18 19 20 21 1.8137 1.8781 1.8186 1.878 1.4029 1.3796 1.0178 1.3594 1.36 1.3554 1.3771 1.3607 1.4383 1.4251 1.4359 1.0881 1.1012 1.0987 1.0987 1.102 1.0989 1.0989 -DE/DX = -0.0009|-DE/DX = 0.0004|-DE/DX = -0.001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0011|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001 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 9 11 6 6 8 8 9 3 8 8 9 3 3 4 1 1 5 6 6 7 2 2 4 1 1 1 16 16 17 2 2 2 19 19 20 1 2 3 3 3 4 5 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 13 13 13 12 13 8 15 15 11 11 10 9 10 10 4 7 7 5 7 7 7 14 14 4 5 5 16 17 18 17 18 18 19 20 21 20 21 21 100.751 101.2565 112.5422 119.4481 128.0098 112.7386 118.5628 105.019 114.9479 105.2966 139.7555 128.0479 105.7778 126.1744 119.9107 119.6624 120.4268 111.3645 119.109 129.5265 114.4031 118.4473 127.1495 105.4102 109.6686 109.6845 110.9753 110.9713 110.0287 105.1755 110.0224 110.0401 110.6966 110.7027 110.1031 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 9 9 9 13 13 11 11 11 8 15 6 6 15 15 11 11 8 8 11 11 9 9 3 3 9 9 10 10 8 8 10 10 8 8 9 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 9 9 12 12 12 11 11 13 13 13 6 6 8 8 8 8 8 8 11 11 9 9 11 11 10 10 8 8 8 8 9 9 9 9 10 10 10 5 7 16 17 18 4 5 19 20 21 10 10 4 7 4 7 3 7 2 5 1 7 2 4 7 14 3 4 3 4 1 5 1 5 6 14 6 0.2256 -179.7504 -180.034 60.4383 -60.5027 -179.7807 0.3121 -179.7595 60.9928 -60.4954 -0.003 -179.9999 179.9973 0.0002 -0.0063 179.9967 180.0124 0.0089 180.0654 -0.037 -179.9794 -0.0035 -180.0704 0.0357 0.0047 179.9841 -179.9854 0.0175 0.0025 180.0054 179.9562 -0.0197 -0.0258 -180.0018 -0.0046 -179.9813 -180.0215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.23169999999988 AuxInfo=1/0/N:12,13,10,7,8,9,11,6,4,5,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:21SSNN2N2N2C3C3C3C3C3CCHHHHHHHH/rB:;;;;s3;;s3s4s7;s1s5s7;s6s7;s2s4s5;s1;s2;s10;s3;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.374746 0.000000 4.984465 5.123930 0.000000 4.587377 2.624228 2.502635 0.000000 2.684362 2.701198 4.110367 2.455870 0.000000 4.686022 6.156787 1.375237 3.618094 4.601063 0.000000 2.719500 4.484489 2.271779 2.500028 2.401593 2.283228 0.000000 4.039995 3.882766 1.392006 1.375941 2.741444 2.276213 1.449528 0.000000 1.744203 3.949291 3.576206 2.843193 1.347186 3.685818 1.409018 2.421114 0.000000 3.391608 5.868173 2.208933 3.623934 3.820872 1.349459 1.439188 2.291270 2.670219 0.000000 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 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 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AuxInfo=1/0/N:12,13,10,7,8,9,11,6,4,5,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:21SSNN2N2N2C3C3C3C3C3CCHHHHHHHH/rB:;;;;s3;;s3s4s7;s1s5s7;s6s7;s2s4s5;s1;s2;s10;s3;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.491329 0.000000 5.048986 5.143985 0.000000 4.662024 2.683431 2.462278 0.000000 2.752824 2.754995 4.081005 2.451147 0.000000 4.794085 6.240494 1.402905 3.631835 4.636908 0.000000 2.806905 4.554220 2.247448 2.494933 2.413365 2.310181 0.000000 4.108062 3.926861 1.379583 1.359376 2.721550 2.314159 1.438300 0.000000 1.813694 4.017664 3.562718 2.848437 1.355356 3.728758 1.425111 2.414287 0.000000 3.479624 5.930074 2.192977 3.608821 3.831809 1.360741 1.435876 2.284759 2.686357 0.000000 4.031542 1.818646 3.600119 1.359993 1.377127 4.535273 2.735589 2.264213 2.349105 4.120254 0.000000 1.878111 5.194639 6.405454 5.327554 2.917932 6.429258 4.211995 5.225561 2.843876 5.195560 4.274791 0.000000 5.184793 1.878006 6.457677 4.127389 2.910474 7.324063 5.259065 5.109362 4.243367 6.694580 2.857932 4.262401 0.000000 3.433316 6.840695 3.224124 4.650061 4.510111 2.115710 2.287903 3.353690 3.217205 1.088124 5.022211 5.286761 7.419479 0.000000 6.051144 5.476503 1.017810 2.856809 4.864748 2.099543 3.244454 2.160679 4.505138 3.151454 4.156876 7.346056 6.981259 4.128349 0.000000 2.416438 6.267404 7.315031 6.396971 4.010113 7.192735 5.079751 6.204430 3.792212 5.893257 5.372942 1.101226 5.209097 5.804345 8.284313 0.000000 2.474602 4.793166 6.479269 5.187289 2.808579 6.636674 4.391388 5.244108 3.019126 5.481736 4.060225 1.098747 3.778565 5.684079 7.372475 1.812788 0.000000 2.474787 4.791212 6.483370 5.188865 2.806738 6.641424 4.394361 5.247066 3.019948 5.485961 4.059580 1.098701 3.768927 5.688552 7.376719 1.812706 1.800360 0.000000 6.258039 2.413468 7.382437 4.975363 4.003451 8.326195 6.322311 6.066818 5.342534 7.757823 3.803232 5.208359 1.101997 8.507363 7.823727 6.080455 4.680678 4.673524 0.000000 4.793804 2.479442 6.523826 4.337675 2.811841 7.280133 5.147152 5.168833 4.038554 6.554386 3.044602 3.786910 1.098885 7.203751 7.120215 4.690217 3.567887 3.065289 1.810498 0.000000 4.778907 2.479668 6.521142 4.336153 2.800370 7.275445 5.139549 5.165006 4.027376 6.547216 3.040278 3.764516 1.098863 7.195181 7.119411 4.668429 3.053990 3.532590 1.810547 1.801424 0.000000 0.7491581 0.5384511 0.3145575 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= 158 158 158 158 158 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 5253 NPrTT= 25946 LenC2= 4775 LenP2D= 15641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.42D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 158 158 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1285.63565820596 -1285.64426496758 -0.008606761618 -1285.81910145593 -0.174836488346 -1285.82257274170 -0.003471285773 -1285.84597149114 -0.023398749437 -1285.84780633434 -0.001834843200 -1285.84794278977 -0.000136455435 -1285.84797062470 -0.000027834923 -1285.84797444682 -0.000003822119 -1285.84811603201 -0.000141585191 -1285.84811606384 -0.000000031834 -1285.84811603842 0.000000025424 -1285.84811626507 -0.000000226653 -1285.84811628157 -0.000000016503 -1285.84811628195 -0.000000000378 -1285.84811628202 -0.000000000066 -1285.84811628201 0.000000000008 -1285.84811628 17 1.281998617416e+03 -4.953924839647e+03 1.425328657695e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.30660202e-01 -8.63434180e-01 -1.32475647e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.028784837 -0.028909503 0.002327886 -0.004057104 0.036923454 0.000695774 -0.026879168 -0.009691425 -0.003319034 0.020019596 -0.000362189 0.002252285 -0.005405530 0.010904598 -0.000269896 0.031343681 -0.006588118 0.003298855 0.014249594 0.017987817 0.002151542 -0.014223365 -0.000247617 -0.001630932 -0.007609206 0.013357315 -0.000412797 -0.016946075 0.006930404 -0.001649490 0.011184208 -0.021829300 0.000594515 -0.030453074 0.000303492 -0.003413977 -0.016910105 -0.024601161 -0.002656748 0.007315644 -0.001887034 0.000747511 0.003365704 0.004332295 0.000507897 0.003340442 -0.002262572 0.000313870 0.001074632 0.000928994 -0.001827244 0.000624595 0.000780672 0.002052868 -0.000688993 0.003894326 0.000031101 0.000689417 -0.000049525 0.002321013 0.001180270 0.000085077 -0.002114998 0.036923454 0.012189432 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1285.85874676392 -1285.85880119608 -0.000054432163 -1285.85877007676 0.000031119326 -1285.85881447130 -0.000044394539 -1285.85881593546 -0.000001464165 -1285.85881599479 -0.000000059326 -1285.85881601995 -0.000000025168 -1285.85881602081 -0.000000000850 -1285.85881602102 -0.000000000216 -1285.85881602106 -0.000000000039 -1285.85881602106 0.000000000000 -1285.85881602 11 1.281544902632e+03 -4.933454594293e+03 1.415381722943e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 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= 13203 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 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 -88.114375 -88.102008 -14.082095 -14.049903 -14.021988 -14.020410 -10.006852 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0.659360 0.678462 0.695426 0.710526 0.719129 0.751075 0.807468 0.811596 0.824160 0.854364 0.895814 0.926195 0.950447 0.981974 1.004529 1.005016 1.030678 1.070724 1.077772 1.085886 1.131362 1.138870 1.167156 1.171085 1.213962 1.328301 1.408523 1.430212 1.471959 5.100182 5.113667 5.117541 5.131928 5.193752 5.206282 7.386866 7.479827 22.331292 22.448394 22.526357 22.545621 22.551329 22.589604 22.695972 31.414491 31.465892 31.516050 31.533477 191.634832 191.744881 121.096005 121.096062 22.044768 22.049413 22.045170 22.045744 15.956663 15.955286 15.953570 15.953947 15.952013 15.956298 15.956323 18.392447 18.392654 17.452368 17.461196 17.452559 17.472191 17.461417 17.472718 1.882578 1.861262 2.074307 2.012801 1.903728 1.955730 1.926592 1.659739 1.678103 1.786817 1.607251 2.076944 1.782376 1.799735 1.644612 1.140950 1.410502 1.376256 1.273663 1.041378 1.035740 1.280984 1.446211 1.503620 1.334376 1.866657 1.934432 2.044819 1.518217 2.007324 1.578098 1.942112 1.873880 1.891844 1.870002 1.971424 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Sun Dec 3 07:05:11 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S S N N N N C C C C C C C H H H H H H H H 0.305212 0.339260 -0.379467 0.043883 0.043429 0.010951 0.216615 0.086339 -0.341666 -0.405743 -0.434728 -0.859716 -0.865040 0.277491 0.346982 0.257168 0.279680 0.279692 0.252720 0.273471 0.273466 0.00000 -14.02041 -10.00685 -10.00094 -9.99631 -9.94697 -9.93885 -9.93478 -9.92538 -7.71563 -7.70307 -5.73886 -5.73319 -5.72643 -5.72551 -5.72075 -5.71267 -0.98109 -0.92558 -0.84562 -0.77110 -0.76626 -0.73218 -0.71636 -0.64503 -0.62857 -0.59156 -0.57200 -0.55993 -0.52268 -0.47253 -0.45694 -0.42983 -0.42355 -0.40439 -0.40046 -0.39739 -0.38891 -0.36880 -0.36369 -0.36313 -0.32189 -0.31753 -0.29855 -0.27268 -0.27019 -0.25361 -0.24661 -0.22442 -0.22202 -0.20035 -0.09252 -0.05316 -0.02109 -0.01676 0.00160 0.01528 0.03194 0.05669 0.08033 0.08839 0.10923 0.12002 0.12448 0.13703 0.14806 0.15646 0.16008 0.17288 0.17880 0.19088 0.21315 0.22513 0.24111 0.24667 0.24758 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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 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 -88.11437 -88.10201 -14.08210 -14.04990 -14.02199 -14.02041 -10.00685 -10.00094 -9.99631 -9.94697 -9.93885 -9.93478 -9.92538 -7.71563 -7.70307 -5.73886 -5.73319 -5.72643 -5.72551 -5.72075 -5.71267 -0.98109 -0.92558 -0.84562 -0.77110 -0.76626 -0.73218 -0.71636 -0.64503 -0.62857 -0.59156 -0.57200 -0.55993 -0.52268 -0.47253 -0.45694 -0.42983 -0.42355 -0.40439 -0.40046 -0.39739 -0.38891 -0.36880 -0.36369 -0.36313 -0.32189 -0.31753 -0.29855 -0.27268 -0.27019 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0.04466 -0.01279 -0.09025 0.03329 0.05944 0.15158 -0.03650 -0.03425 0.00691 -0.01694 0.01249 -0.09254 0.07288 -0.15434 -0.01766 -0.00278 -0.00356 -0.00538 0.00569 0.01187 -0.00532 0.00022 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74106 1.22732 0.97823 1.00716 1.08631 0.84377 1.79371 1.79175 1.80963 0.21129 0.21191 0.20936 0.64369 0.61399 0.83949 0.44796 0.39337 0.90663 0.74108 1.22730 0.97838 1.00717 1.09281 0.83220 1.78838 1.79628 1.81003 0.21208 0.21111 0.20932 0.57540 0.67374 0.84440 0.27182 0.54020 0.91300 1.15921 0.83105 0.83530 0.73681 0.94864 0.98286 1.15337 0.14710 0.17306 0.43022 1.15969 0.83039 0.88122 0.73908 0.90138 1.14029 0.90484 -0.15778 0.27151 0.28268 1.15964 0.83041 0.87248 0.74117 1.10266 0.95194 0.90472 0.18209 -0.11453 0.31424 1.16014 0.83000 0.91955 0.80437 1.07604 0.83544 0.88458 0.22018 -0.03061 0.29395 1.17422 0.81404 0.75100 0.39613 0.91428 0.89056 0.85443 -0.17078 -0.10341 0.23623 1.17431 0.81407 0.77185 0.24495 0.84911 0.91372 0.82239 -0.06682 0.17592 0.19583 1.17443 0.81392 0.74914 0.68555 0.90449 0.87569 0.76986 0.14028 -0.02318 0.24409 1.17435 0.81411 0.76141 0.55836 0.87874 0.92038 0.80680 0.14115 0.12385 0.22668 1.17443 0.81419 0.76906 0.54852 0.88326 0.86284 0.79365 0.08312 0.24176 0.24145 1.17428 0.81433 0.72888 0.81260 0.77545 0.95137 0.96488 0.12803 0.21532 0.25423 1.17428 0.81433 0.72721 0.81231 0.85979 0.87189 0.96088 0.18848 0.15807 0.25727 0.51049 0.21463 0.48587 0.16735 0.50522 0.24575 0.50534 0.21553 0.50534 0.21532 0.50556 0.24882 0.50623 0.22179 0.50617 0.22164 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S S N N N N C C C C C C C H H H H H H H H 0.243381 0.275285 -0.397615 0.046706 0.055181 0.006373 0.243313 0.104676 -0.334270 -0.405831 -0.412272 -0.819363 -0.824506 0.274874 0.346780 0.249028 0.279132 0.279337 0.245626 0.271979 0.272185 0.00000 -8.91231267e-01 -8.33424657e-01 -1.26267225e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2653 -2.1184 -0.3209 3.1180 -84.5414 -87.5603 -92.5942 9.3960 1.6411 1.6516 3.6906 0.6717 -4.3622 9.3960 1.6411 1.6516 -16.1760 -10.8764 58.9504 35.7447 4.8689 10.2122 16.8974 3.8172 19.8525 -1.2659 -2500.2225 -1755.4012 -171.7141 33.3224 -126.8962 209.5739 3.4663 -145.3815 -19.6873 -615.0121 -453.0775 -350.1688 -9.4308 -32.7479 31.9465 0 -1285.858816 5.262E-9 4.26E-4 2.7438447,0.4993692,-3.2432139,6.9857016,1.2201272,1.2278997 C01 [X(C7H8N4S2)] -0.8912313 -0.8334247 -0.1262672 @ 0.000488756 0.000927118 0.000078960 0.001135601 -0.000049390 0.000147850 -0.000008610 0.000787198 0.000008789 -0.000821676 0.000285763 -0.000044059 0.000390656 -0.000159165 0.000071638 -0.001249670 -0.000347647 -0.000140779 -0.000418427 -0.001103713 -0.000084424 0.001081634 0.000709104 0.000153842 0.000065444 -0.000658352 0.000009422 0.000657597 -0.000285322 0.000053611 -0.000614934 0.000464016 -0.000173910 -0.000625102 -0.000326445 -0.000071083 -0.000456031 -0.000304960 -0.000064511 -0.000162160 -0.000136732 -0.000023715 -0.000002217 -0.000040085 -0.000006800 0.000137283 0.000267119 0.000026012 0.000040062 -0.000015886 0.000050639 0.000058665 -0.000000769 -0.000038009 0.000309463 -0.000113858 0.000035696 -0.000001024 0.000049987 -0.000043979 -0.000005310 0.000052016 0.000054810 204.23169999999988 AuxInfo=1/0/N:12,13,10,7,8,9,11,6,4,5,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:21SSNN2N2N2C3C3C3C3C3CCHHHHHHHH/rB:;;;;s3;;s3s4s7;s1s5s7;s6s7;s2s4s5;s1;s2;s10;s3;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000223695 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H8N4S2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.23169999999988 0 1 AuxInfo=1/0/N:12,13,10,7,8,9,11,6,4,5,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:21SSNN2N2N2C3C3C3C3C3CCHHHHHHHH/rB:;;;;s3;;s3s4s7;s1s5s7;s6s7;s2s4s5;s1;s2;s10;s3;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15725.inp" -scrdir="/scratch/" chk=000223695-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 000223695 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 32 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 0 0 0 0 0 0 0 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 (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| 0.001238 0.000425 0.019234 0.006596 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.343941e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 950.6691955022 162 368 162 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 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 0 204.23169999999988 AuxInfo=1/0/N:12,13,10,7,8,9,11,6,4,5,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:21SSNN2N2N2C3C3C3C3C3CCHHHHHHHH/rB:;;;;s3;;s3s4s7;s1s5s7;s6s7;s2s4s5;s1;s2;s10;s3;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.491328 0.000000 5.048986 5.143985 0.000000 4.662023 2.683431 2.462278 0.000000 2.752823 2.754995 4.081005 2.451146 0.000000 4.794085 6.240494 1.402905 3.631835 4.636908 0.000000 2.806905 4.554220 2.247448 2.494933 2.413365 2.310181 0.000000 4.108061 3.926861 1.379584 1.359376 2.721549 2.314159 1.438300 0.000000 1.813694 4.017664 3.562717 2.848436 1.355356 3.728758 1.425110 2.414286 0.000000 3.479624 5.930074 2.192977 3.608821 3.831809 1.360741 1.435876 2.284759 2.686356 0.000000 4.031542 1.818646 3.600120 1.359993 1.377127 4.535273 2.735589 2.264213 2.349105 4.120255 0.000000 1.878112 5.194639 6.405454 5.327554 2.917933 6.429259 4.211995 5.225561 2.843877 5.195560 4.274791 0.000000 5.184793 1.878006 6.457677 4.127389 2.910474 7.324064 5.259065 5.109362 4.243367 6.694580 2.857931 4.262402 0.000000 3.433316 6.840694 3.224123 4.650061 4.510111 2.115710 2.287903 3.353690 3.217204 1.088123 5.022211 5.286761 7.419479 0.000000 6.051144 5.476503 1.017810 2.856809 4.864748 2.099543 3.244454 2.160679 4.505137 3.151455 4.156876 7.346057 6.981259 4.128349 0.000000 2.416439 6.267404 7.315031 6.396971 4.010113 7.192736 5.079752 6.204430 3.792213 5.893257 5.372942 1.101226 5.209097 5.804346 8.284314 0.000000 2.474602 4.793166 6.479269 5.187288 2.808580 6.636674 4.391388 5.244107 3.019126 5.481736 4.060225 1.098747 3.778565 5.684079 7.372475 1.812788 0.000000 2.474787 4.791212 6.483369 5.188864 2.806738 6.641423 4.394360 5.247065 3.019947 5.485961 4.059579 1.098701 3.768927 5.688551 7.376718 1.812706 1.800360 0.000000 6.258039 2.413467 7.382436 4.975362 4.003450 8.326195 6.322311 6.066817 5.342534 7.757823 3.803231 5.208360 1.101997 8.507363 7.823727 6.080455 4.680678 4.673524 0.000000 4.793803 2.479441 6.523825 4.337674 2.811841 7.280132 5.147151 5.168832 4.038554 6.554386 3.044601 3.786910 1.098885 7.203750 7.120214 4.690217 3.567887 3.065289 1.810499 0.000000 4.778907 2.479667 6.521142 4.336152 2.800370 7.275445 5.139549 5.165005 4.027376 6.547216 3.040277 3.764516 1.098863 7.195181 7.119410 4.668429 3.053990 3.532590 1.810547 1.801424 0.000000 C7H8N4S2 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 0 204.23169999999988 AuxInfo=1/0/N:12,13,10,7,8,9,11,6,4,5,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:21SSNN2N2N2C3C3C3C3C3CCHHHHHHHH/rB:;;;;s3;;s3s4s7;s1s5s7;s6s7;s2s4s5;s1;s2;s10;s3;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.7491582 0.5384511 0.3145575 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= 5253 NPrTT= 25946 LenC2= 4775 LenP2D= 15641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.42D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 157 157 158 158 158 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1285.64664773844 -1285.64057017601 0.006077562432 -1285.82900152908 -0.188431353074 -1285.83024974213 -0.001248213054 -1285.85691320090 -0.026663458762 -1285.85856618790 -0.001652987007 -1285.85871787158 -0.000151683678 -1285.85873611948 -0.000018247901 -1285.85874247658 -0.000006357097 -1285.85881951309 -0.000077036514 -1285.85881943774 0.000000075357 -1285.85881963096 -0.000000193223 -1285.85881977765 -0.000000146694 -1285.85881980648 -0.000000028831 -1285.85881980716 -0.000000000672 -1285.85881980725 -0.000000000090 -1285.85881980722 0.000000000030 -1285.85881980725 -0.000000000033 -1285.85881981 18 1.281545003631e+03 -4.933454954060e+03 1.415381935120e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431030. IVT= 99532 IEndB= 99532 NGot= 939524096 MDV= 852258359 LenX= 852258359 LenY= 852231674 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= 13203 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89337949. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.92D-15 1.52D-09 XBig12= 5.41D+02 1.40D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.92D-15 1.52D-09 XBig12= 1.87D+02 2.32D+00. 63 vectors produced by pass 2 Test12= 8.92D-15 1.52D-09 XBig12= 1.47D+00 2.13D-01. 63 vectors produced by pass 3 Test12= 8.92D-15 1.52D-09 XBig12= 1.35D-03 4.64D-03. 52 vectors produced by pass 4 Test12= 8.92D-15 1.52D-09 XBig12= 4.05D-07 9.23D-05. 15 vectors produced by pass 5 Test12= 8.92D-15 1.52D-09 XBig12= 7.76D-11 1.16D-06. 2 vectors produced by pass 6 Test12= 8.92D-15 1.52D-09 XBig12= 7.11D-15 8.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 321 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.428 6.143 168.203 -0.021 0.056 60.218 417.525 18.087 361.106 -0.110 0.253 92.534 (Enter /mnt/data/applications/G09/g09/l716.exe) PT827.500S Sun Dec 3 07:08:56 2017 -88.11437 -88.10200 -14.08210 -14.04991 -14.02198 -14.02040 -10.00684 -10.00093 -9.99631 -9.94697 -9.93885 -9.93479 -9.92538 -7.71563 -7.70307 -5.73885 -5.73319 -5.72643 -5.72551 -5.72075 -5.71266 -0.98110 -0.92558 -0.84562 -0.77110 -0.76626 -0.73218 -0.71636 -0.64503 -0.62857 -0.59156 -0.57200 -0.55992 -0.52268 -0.47253 -0.45694 -0.42983 -0.42355 -0.40439 -0.40046 -0.39739 -0.38891 -0.36880 -0.36369 -0.36313 -0.32189 -0.31753 -0.29854 -0.27268 -0.27019 -0.25361 -0.24661 -0.22441 -0.22202 -0.20035 -0.09252 -0.05316 -0.02108 -0.01676 0.00160 0.01528 0.03194 0.05669 0.08033 0.08840 0.10924 0.12003 0.12448 0.13704 0.14807 0.15646 0.16008 0.17289 0.17882 0.19089 0.21318 0.22514 0.24111 0.24666 0.24758 0.25296 0.25531 0.25967 0.27504 0.27821 0.30310 0.31715 0.33151 0.34141 0.34638 0.35625 0.37573 0.38230 0.38251 0.41708 0.42784 0.43258 0.45108 0.46039 0.47317 0.49155 0.51327 0.52354 0.53100 0.54533 0.56292 0.58307 0.58752 0.59977 0.60856 0.61634 0.64450 0.65934 0.67846 0.69550 0.71056 0.71919 0.75104 0.80748 0.81159 0.82414 0.85438 0.89583 0.92622 0.95046 0.98198 1.00454 1.00503 1.03065 1.07072 1.07778 1.08588 1.13135 1.13883 1.16717 1.17109 1.21397 1.32829 1.40854 1.43023 1.47196 5.10018 5.11366 5.11756 5.13194 5.19380 5.20628 7.38687 7.47983 22.33129 22.44841 22.52636 22.54562 22.55133 22.58960 22.69597 31.41449 31.46589 31.51606 31.53349 191.63484 191.74488 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 S S N N N N C C C C C C C H H H H H H H H 0.243181 0.275108 -0.397611 0.046710 0.055163 0.006382 0.243318 0.104682 -0.334187 -0.405870 -0.411991 -0.819281 -0.824481 0.274897 0.346772 0.249019 0.279112 0.279327 0.245616 0.271957 0.272176 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S N N N N C C C C C C C 0.243181 0.275108 -0.050839 0.046710 0.055163 0.006382 0.243318 0.104682 -0.334187 -0.130973 -0.411991 -0.011824 -0.034732 0.00000 7.70382228e-01 9.54542987e-01 6.34215436e-05 2.04427539e+02 6.14346653e+00 1.68203483e+02 -2.07191683e-02 5.63686212e-02 6.02176495e+01 -6.9885 0.0011 0.0024 0.0028 7.6165 8.6509 52.5023 69.9646 96.5450 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.4766 69.9515 96.5132 107.1314 113.4960 128.5360 153.6337 177.7329 234.1359 234.1660 287.1997 331.7931 368.5432 400.6460 515.9435 580.8962 610.0244 618.8372 650.4904 664.2008 665.1581 669.6914 738.9022 783.8235 811.2305 842.8882 901.5868 965.4723 977.8572 981.3671 993.2213 1000.0853 1025.0441 1144.2639 1215.6273 1231.6376 1275.7180 1306.7942 1340.5870 1349.6767 1356.5201 1387.5128 1410.1998 1433.8384 1438.1891 1445.0311 1456.9913 1517.2335 1570.0529 3019.6889 3024.4959 3140.7087 3148.6952 3151.8157 3155.4300 3230.4891 3619.7266 3.1202 4.0635 1.4862 1.9654 3.9639 1.4078 3.2482 4.0232 6.0308 7.0340 5.0060 8.7575 12.9443 9.4103 7.5944 6.2068 9.7022 3.1795 1.6526 7.4324 7.1228 7.0198 10.8657 4.0906 12.2464 1.5894 5.2321 3.3395 1.1779 1.1770 1.2802 1.5010 5.4090 5.4742 1.8323 6.9305 3.9350 4.7766 1.2215 1.1956 3.9775 2.8766 6.6247 1.0531 1.0532 1.0512 1.0559 5.4720 8.5515 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