Gaussian 09 GINC-KIMIK2023 CBGUSER 000231437 EM64L-G09RevD.01 3-Jan-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 184.17739999999992 0 1 AuxInfo=1/0/N:11,7,6,12,13,8,10,9,4,3,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:23SNN2N2N2CCC3C3C3CC3C3HHHHHHHHHH/rB:;;;s2;s1;s6;;s1s3s8;s2s4s8;s7;s5s8;s3s4;s6;s6;s7;s7;s11;s11;s11;s12;s2;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6897.inp" -scrdir="/scratch/" chk=000231437.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 000231437 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 11 11 11 12 13 6 9 5 10 22 9 13 10 13 12 7 14 15 11 16 17 9 10 12 18 19 20 21 23 1.8232 1.7427 1.3736 1.3926 1.0113 1.3474 1.3885 1.3769 1.3499 1.3501 1.523 1.1078 1.1077 1.5283 1.1106 1.1106 1.4093 1.4481 1.439 1.0966 1.0966 1.0966 1.081 1.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 10 9 10 2 1 1 1 7 7 14 6 6 6 11 11 16 9 9 10 1 1 3 2 2 4 7 7 7 18 18 19 5 5 8 3 3 4 1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 9 10 22 22 13 13 12 7 14 15 14 15 15 11 16 17 16 17 17 10 12 12 3 8 8 4 8 8 18 19 20 19 20 20 8 21 21 4 23 23 104.7373 110.6859 121.1188 128.1953 118.5708 113.8844 108.3518 106.0821 110.0916 110.0893 112.251 112.2561 106.1168 110.6198 110.7428 110.7557 109.3153 109.311 105.9783 115.6675 139.3153 105.0172 119.6584 119.2392 121.1024 129.5789 106.1327 124.2884 111.7734 111.0008 111.7731 107.3247 107.4036 107.3244 109.8123 123.1025 127.0851 126.4865 115.8193 117.6942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 10 22 5 5 22 22 13 13 9 9 13 13 10 10 2 2 1 1 1 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 10 10 12 12 9 9 12 12 9 9 10 10 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 9 9 5 5 10 10 10 10 9 9 13 13 10 10 13 13 12 12 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 7 14 15 3 8 12 12 4 8 4 8 1 8 4 23 2 8 3 23 8 21 11 16 17 11 16 17 11 16 17 18 19 20 18 19 20 18 19 20 1 3 1 3 2 4 2 4 5 21 5 21 179.94 58.2665 -58.3817 -0.003 -179.9994 0.0028 -179.9978 179.9984 0.0 -0.001 -179.9994 -179.9985 -0.0021 0.0014 179.9995 -179.9987 -0.0006 0.0 -179.9981 -0.0044 -179.9994 179.8723 -58.7683 58.5098 -59.8475 61.5119 178.79 59.5921 -179.0486 -61.7704 60.1706 179.9599 -60.2514 -62.0287 57.7606 177.5493 -177.6168 -57.8275 61.9612 179.9979 0.0016 -0.0008 -179.9971 179.9984 -0.0002 -0.0025 179.999 -179.9969 -0.0022 0.0043 179.999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 138 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 23 23 23 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= 26408 LenC2= 4748 LenP2D= 15805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.50D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00391 0.00462 0.01129 0.01635 0.01719 0.01735 0.01755 0.01776 0.01868 0.01941 0.02055 0.02121 0.02189 0.03764 0.04439 0.04926 0.05066 0.05517 0.05560 0.07977 0.10347 0.11982 0.13582 0.14734 0.15683 0.16000 0.16001 0.16034 0.16149 0.17931 0.20870 0.22138 0.23353 0.24208 0.24315 0.24998 0.25199 0.26922 0.28980 0.30135 0.30413 0.32195 0.32537 0.32579 0.32839 0.33125 0.33700 0.34062 0.34130 0.34588 0.35884 0.37107 0.39552 0.43922 0.45346 0.45781 0.46291 0.48643 0.49635 0.53278 0.53630 0.56027 RFO step: Lambda=-1.01240912D-06. 1 2 0.00089739 0.00000048 0.00000046 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.59435 3.41688 2.64458 2.60715 1.92355 2.57072 2.60164 2.58194 2.56894 2.57263 2.90583 2.08137 2.08138 2.92219 2.09198 2.09198 2.69532 2.71837 2.71333 2.08931 2.08749 2.08931 2.05613 2.06679 1.76257 1.96224 2.08589 2.23505 2.06947 1.96113 1.83678 1.90177 1.86869 1.86874 1.96330 1.96327 1.89339 1.93291 1.91762 1.91767 1.91391 1.91387 1.86671 2.01280 2.43364 1.83674 2.09275 2.09558 2.09486 2.23462 1.84780 2.20077 1.94040 1.93266 1.94040 1.88278 1.88248 1.88279 1.94121 2.08155 2.26043 2.22733 2.02082 2.03503 3.14096 1.01323 -1.01450 0.00003 -3.14150 0.00018 -3.14148 3.14152 -0.00005 0.00000 -3.14157 -3.14156 -0.00003 0.00001 3.14157 -3.14157 0.00000 0.00000 -3.14156 -0.00023 3.14152 3.14138 -1.02480 1.02440 -1.07246 1.04453 3.09374 1.07200 -3.09419 -1.04498 1.04855 3.14134 -1.04904 -1.07063 1.02216 3.11496 -3.11541 -1.02262 1.07018 3.14157 0.00003 0.00005 -3.14148 3.14156 -0.00002 -0.00009 3.14152 -3.14146 -0.00005 0.00021 -3.14157 0.00015 -0.00042 -0.00010 -0.00004 0.00004 0.00000 -0.00002 0.00002 -0.00005 -0.00024 -0.00019 0.00005 0.00005 0.00000 0.00001 0.00001 0.00009 -0.00003 0.00012 0.00006 0.00002 0.00006 0.00004 -0.00004 -0.00021 0.00007 -0.00007 0.00000 -0.00002 0.00008 0.00001 -0.00019 0.00005 0.00005 0.00008 0.00008 -0.00006 0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00005 -0.00006 0.00001 0.00014 -0.00007 -0.00007 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00009 -0.00010 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00044 0.00003 0.00011 -0.00003 -0.00004 -0.00012 -0.00003 0.00005 0.00004 0.00000 -0.00014 -0.00003 -0.00003 0.00004 -0.00001 -0.00001 -0.00014 0.00008 -0.00006 -0.00006 -0.00004 -0.00006 -0.00003 0.00003 0.00013 -0.00001 -0.00007 0.00008 0.00003 0.00000 -0.00004 -0.00010 -0.00020 -0.00020 0.00017 0.00017 0.00013 -0.00002 0.00005 0.00005 -0.00004 -0.00004 0.00001 0.00002 0.00000 -0.00002 -0.00003 -0.00001 0.00004 0.00005 0.00001 -0.00006 -0.00001 0.00006 -0.00001 -0.00002 -0.00001 -0.00002 0.00006 -0.00010 0.00004 -0.00003 0.00010 -0.00007 0.00002 -0.00001 0.00004 -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 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00005 -0.00019 -0.00022 -0.00016 0.00023 0.00020 0.00027 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00072 -0.00149 -0.00025 -0.00010 0.00008 -0.00007 -0.00003 0.00004 -0.00014 -0.00051 -0.00072 0.00015 0.00015 0.00004 0.00004 0.00004 0.00018 0.00005 0.00034 0.00016 0.00006 0.00016 0.00011 -0.00012 -0.00066 0.00023 -0.00032 0.00009 -0.00006 0.00031 0.00004 -0.00098 0.00008 0.00007 0.00053 0.00054 -0.00028 0.00028 0.00023 0.00021 -0.00019 -0.00018 -0.00038 0.00008 -0.00003 -0.00005 0.00020 -0.00025 0.00005 0.00054 -0.00021 -0.00033 0.00012 -0.00020 0.00012 -0.00006 0.00008 -0.00006 -0.00001 0.00067 -0.00066 -0.00005 0.00002 0.00003 0.00022 0.00009 0.00034 0.00007 -0.00011 -0.00051 -0.00030 0.00024 0.00016 0.00001 -0.00007 -0.00010 0.00008 -0.00007 0.00003 -0.00010 -0.00001 0.00003 -0.00007 0.00066 0.00021 0.00008 0.00018 -0.00002 -0.00013 -0.00003 -0.00023 0.00031 0.00041 0.00021 0.00023 0.00010 -0.00003 -0.00011 -0.00024 -0.00037 0.00056 0.00043 0.00029 0.00012 -0.00006 -0.00008 -0.00026 0.00010 0.00002 0.00024 0.00016 -0.00038 0.00012 -0.00057 -0.00007 0.00116 -0.00146 -0.00014 -0.00013 0.00004 -0.00018 -0.00006 0.00009 -0.00011 -0.00050 -0.00086 0.00012 0.00012 0.00009 0.00003 0.00003 0.00004 0.00014 0.00028 0.00010 0.00002 0.00011 0.00008 -0.00010 -0.00053 0.00022 -0.00039 0.00017 -0.00003 0.00031 0.00000 -0.00108 -0.00011 -0.00013 0.00070 0.00070 -0.00015 0.00026 0.00027 0.00025 -0.00023 -0.00021 -0.00037 0.00010 -0.00003 -0.00007 0.00018 -0.00026 0.00009 0.00059 -0.00020 -0.00040 0.00011 -0.00014 0.00011 -0.00008 0.00007 -0.00008 0.00005 0.00057 -0.00062 -0.00007 0.00012 -0.00005 0.00024 0.00008 0.00038 0.00006 -0.00011 -0.00050 -0.00029 0.00023 0.00016 0.00001 -0.00007 -0.00010 0.00008 -0.00007 0.00003 -0.00010 -0.00001 0.00003 -0.00006 0.00064 0.00021 0.00010 0.00017 0.00003 -0.00032 -0.00026 -0.00039 0.00054 0.00061 0.00048 0.00023 0.00011 -0.00001 -0.00013 -0.00025 -0.00037 0.00057 0.00045 0.00033 0.00012 -0.00006 -0.00008 -0.00026 0.00010 0.00002 0.00023 0.00016 -0.00037 0.00012 -0.00056 -0.00007 3.59551 3.41542 2.64444 2.60702 1.92359 2.57054 2.60158 2.58203 2.56884 2.57213 2.90497 2.08149 2.08149 2.92228 2.09201 2.09201 2.69536 2.71851 2.71361 2.08941 2.08751 2.08941 2.05621 2.06670 1.76204 1.96246 2.08551 2.23522 2.06944 1.96144 1.83678 1.90069 1.86858 1.86861 1.96399 1.96397 1.89323 1.93317 1.91789 1.91792 1.91368 1.91366 1.86635 2.01291 2.43361 1.83667 2.09292 2.09531 2.09495 2.23521 1.84760 2.20037 1.94050 1.93252 1.94050 1.88270 1.88256 1.88271 1.94126 2.08212 2.25981 2.22726 2.02093 2.03499 3.14120 1.01332 -1.01412 0.00009 3.14157 -0.00032 3.14141 -3.14143 0.00011 0.00001 3.14155 3.14153 0.00004 -0.00005 -3.14159 3.14152 -0.00001 0.00003 3.14156 0.00041 -3.14146 3.14149 -1.02464 1.02443 -1.07278 1.04428 3.09335 1.07255 -3.09358 -1.04450 1.04878 3.14145 -1.04905 -1.07076 1.02191 3.11459 -3.11484 -1.02217 1.07051 -3.14150 -0.00002 -0.00003 3.14145 -3.14153 0.00000 0.00014 -3.14151 3.14135 0.00007 -0.00035 3.14155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000418 0.000068 0.003237 0.000898 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.052703e-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 R23 R24 1 1 2 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 11 11 11 12 13 6 9 5 10 22 9 13 10 13 12 7 14 15 11 16 17 9 10 12 18 19 20 21 23 1.902 1.8081 1.3994 1.3796 1.0179 1.3604 1.3767 1.3663 1.3594 1.3614 1.5377 1.1014 1.1014 1.5464 1.107 1.107 1.4263 1.4385 1.4358 1.1056 1.1047 1.1056 1.0881 1.0937 -DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 5 5 10 9 10 2 1 1 1 7 7 14 6 6 6 11 11 16 9 9 10 1 1 3 2 2 4 7 7 7 18 18 19 5 5 8 3 3 4 1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 9 10 22 22 13 13 12 7 14 15 14 15 15 11 16 17 16 17 17 10 12 12 3 8 8 4 8 8 18 19 20 19 20 20 8 21 21 4 23 23 100.9876 112.4281 119.5128 128.0591 118.572 112.3643 105.2398 108.9632 107.0682 107.071 112.4886 112.4871 108.483 110.7476 109.8715 109.8742 109.659 109.6569 106.9547 115.3252 139.4371 105.2377 119.9055 120.0677 120.0268 128.034 105.8711 126.0948 111.1765 110.7331 111.1765 107.8751 107.8583 107.8757 111.2232 119.2639 129.5128 127.6169 115.7842 116.5989 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 9 9 9 6 6 10 22 5 5 22 22 13 13 9 9 13 13 10 10 2 2 1 1 1 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 10 10 12 12 9 9 12 12 9 9 10 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 6 6 6 9 9 5 5 10 10 10 10 9 9 13 13 10 10 13 13 12 12 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 7 14 15 3 8 12 12 4 8 4 8 1 8 4 23 2 8 3 23 8 21 11 16 17 11 16 17 11 16 17 18 19 20 18 19 20 18 19 20 1 3 1 3 2 4 2 4 5 21 5 179.9638 58.054 -58.1265 0.0016 180.0051 0.0101 180.0063 -180.004 -0.0029 0.0002 180.0013 180.0016 -0.0019 0.0008 -180.0011 180.0013 0.0 0.0002 180.0021 -0.0134 -180.0041 179.988 -58.717 58.6939 -61.4477 59.8473 177.2582 61.4212 -177.2838 -59.8729 60.0777 179.9856 -60.1057 -61.3425 58.5653 178.4741 -178.4999 -58.5921 61.3167 -180.0015 0.002 0.0029 180.0064 -180.0021 -0.0011 -0.0051 -180.0041 180.0077 -0.0028 0.0118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.17739999999992 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0.20909 0.59932 0.70861 0.83851 0.24811 0.54974 0.87605 1.15920 0.83107 0.83802 0.71842 1.01447 0.92273 1.15424 0.21192 0.08714 0.42831 1.15971 0.83035 0.88003 0.75094 1.11756 0.94960 0.87374 0.22149 -0.07857 0.30603 1.15975 0.83035 0.88708 0.73800 1.06397 0.99611 0.86953 0.10707 0.06531 0.29497 1.16000 0.83013 0.90998 0.78329 1.05830 0.89988 0.87717 0.12348 0.05687 0.28878 1.17430 0.81417 0.72622 0.75156 0.81164 0.88834 0.96516 0.06853 0.10713 0.32149 1.17426 0.81430 0.72142 0.61204 0.84865 0.88864 0.93149 0.04254 0.13676 0.17824 1.17424 0.81399 0.75258 0.40398 0.90864 0.90680 0.83855 -0.18783 -0.06358 0.23806 1.17433 0.81392 0.75487 0.63296 0.92462 0.89701 0.78156 0.04235 0.04506 0.24858 1.17434 0.81413 0.76892 0.26737 0.85210 0.89484 0.82198 0.08753 0.02166 0.20570 1.17422 0.81436 0.72615 0.67657 0.88512 0.90766 0.92721 0.16057 0.19377 0.21991 1.17433 0.81413 0.76103 0.54844 0.84504 0.95791 0.81230 0.11111 0.15034 0.22461 1.17449 0.81420 0.78275 0.47960 0.83912 0.95718 0.74982 0.20298 0.15181 0.20853 0.50553 0.21720 0.50555 0.21727 0.51084 0.27037 0.51084 0.27046 0.51374 0.26969 0.51383 0.25937 0.51374 0.26966 0.51266 0.20906 0.48799 0.16381 0.51039 0.24323 -1.8282 0.0778 -0.0003 1.8299 -71.7137 -87.9361 -85.2539 2.7295 -0.0010 0.0005 9.9209 -6.3015 -3.6193 2.7295 -0.0010 0.0005 66.8177 21.3972 -0.0192 1.2201 16.6787 -0.0204 20.6825 8.0222 -0.0074 0.0108 -3460.9114 -777.5305 -109.8867 71.8908 0.1787 -27.0884 0.0975 0.1892 0.1829 -895.4109 -668.5323 -161.7254 0.1047 0.0841 -13.3093 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.17739999999992 AuxInfo=1/0/N:11,7,6,12,13,8,10,9,4,3,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:23SNN2N2N2CCC3C3C3CC3C3HHHHHHHHHH/rB:;;;s2;s1;s6;;s1s3s8;s2s4s8;s7;s5s8;s3s4;s6;s6;s7;s7;s11;s11;s11;s12;s2;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.052153 0.000000 2.751847 4.084600 0.000000 4.667494 2.468407 2.455225 0.000000 4.795185 1.399449 4.635984 3.634269 0.000000 1.902049 6.430430 2.930786 5.347469 6.453320 0.000000 2.807700 7.757044 4.463667 6.859561 7.599944 1.537697 0.000000 2.808546 2.249042 2.413880 2.500367 2.308719 4.236086 5.515428 0.000000 1.808137 3.567905 1.360369 2.859536 3.728029 2.863239 4.239159 1.426304 0.000000 4.110560 1.379644 2.725119 1.366305 2.309789 5.248664 6.658784 1.438501 2.420520 0.000000 4.223594 8.967922 5.293681 7.748887 8.955038 2.537802 1.546358 6.769302 5.400212 7.769450 0.000000 3.480711 2.193945 3.832039 3.614639 1.361377 5.220578 6.287752 1.435833 2.684690 2.283988 7.682370 0.000000 4.029485 3.600855 1.376727 1.359425 4.530872 4.286159 5.823361 2.732658 2.353172 2.264570 6.561092 4.117597 0.000000 2.461844 6.443629 2.760501 5.144397 6.604326 1.101412 2.207545 4.357088 2.980957 5.205391 2.829134 5.453774 4.011639 0.000000 2.461885 6.444412 2.761601 5.145468 6.604879 1.101416 2.207530 4.357761 2.981673 5.206277 2.828904 5.454271 4.012797 1.787568 0.000000 2.964146 7.919678 4.918336 7.223541 7.646658 2.178821 1.107026 5.690875 4.526624 6.906686 2.183699 6.316942 6.275108 2.551211 3.112814 0.000000 2.963971 7.920161 4.918959 7.224270 7.646917 2.178859 1.107029 5.691230 4.526989 6.907244 2.183674 6.317137 6.275868 3.112844 2.551396 1.779263 0.000000 4.564280 9.064451 5.269885 7.689243 9.151056 2.802527 2.202004 6.926197 5.537119 7.823477 1.105615 7.924986 6.456750 2.644565 3.191625 2.548091 3.110037 0.000000 5.003022 9.903070 6.347750 8.799598 9.792561 3.502482 2.195660 7.675444 6.349015 8.749493 1.104651 8.483369 7.638068 3.842070 3.842014 2.523120 2.523260 1.786726 0.000000 4.564264 9.065077 5.270760 7.690219 9.151417 2.802749 2.202002 6.926670 5.537623 7.824202 1.105613 7.925265 6.457808 3.192301 2.644550 3.110047 2.547893 1.787313 1.786732 0.000000 3.433589 3.224908 4.509428 4.655693 2.117874 5.311283 6.149674 2.287679 3.212870 3.352912 7.631702 1.088057 5.018997 5.662984 5.663277 6.068407 6.068392 7.959166 8.322936 7.959222 0.000000 6.054453 1.017896 4.868974 2.862185 2.097149 7.370634 8.731284 3.246138 4.511144 2.161251 9.903109 3.152603 4.158902 7.335676 7.336509 8.908333 8.908877 9.965731 10.859873 9.966436 4.129324 0.000000 4.849519 4.528141 2.097973 2.091800 5.562927 4.730582 6.246738 3.825758 3.318988 3.261344 6.750022 5.208944 1.093700 4.334981 4.336215 6.772998 6.773867 6.543059 7.851615 6.544323 6.111063 4.945734 0.000000 1.7644915 0.3487693 0.2928339 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= 152 152 152 152 152 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 26408 LenC2= 4729 LenP2D= 15709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.51D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 151 151 151 151 151 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -926.909454393605 -926.926950384956 -0.017495991351 -927.087952265550 -0.161001880594 -927.092884141800 -0.004931876250 -927.115873651762 -0.022989509963 -927.117375177727 -0.001501525964 -927.117581519133 -0.000206341407 -927.117598862373 -0.000017343240 -927.117603915836 -0.000005053462 -927.117674605105 -0.000070689270 -927.117674706450 -0.000000101345 -927.117674682932 0.000000023518 -927.117674792021 -0.000000109089 -927.117674797984 -0.000000005964 -927.117674798275 -0.000000000290 -927.117674798293 -0.000000000018 -927.117674798299 -0.000000000006 -927.117674798 17 9.239131804253e+02 -3.858874615849e+03 1.166932543319e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.19279951e-01 3.06130517e-02 -1.03492383e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.001477357 -0.032470021 0.000015263 -0.024363624 0.013614382 -0.000004163 0.004677667 0.020595401 -0.000006043 0.013352845 -0.005787255 0.000002114 0.015661635 -0.026608371 0.000005241 -0.008975862 0.019755545 -0.000013496 -0.007417670 -0.007332700 -0.000027039 0.024236591 0.001496079 -0.000007337 0.005395750 0.009495381 -0.000013033 -0.010120046 0.006917689 0.000001851 -0.005787496 0.000630380 0.000001358 -0.006244759 0.017242504 0.000001420 -0.010868411 -0.004219815 -0.000000672 0.000704636 -0.003651437 0.001056172 0.000701484 -0.003652506 -0.001042645 0.001512968 0.001796727 0.000912869 0.001507801 0.001810903 -0.000894027 0.000534500 0.003310382 -0.005205990 -0.004474991 -0.003352160 -0.000009153 0.000541226 0.003282057 0.005219947 0.003365766 -0.006764865 0.000002840 0.005767090 0.000151285 0.000000120 0.001770256 -0.006259585 0.000004405 0.032470021 0.009068735 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -927.125352874061 -927.125368398006 -0.000015523945 -927.125360949357 0.000007448649 -927.125369843772 -0.000008894415 -927.125370160343 -0.000000316571 -927.125370164290 -0.000000003947 -927.125370166529 -0.000000002239 -927.125370166654 -0.000000000125 -927.125370166672 -0.000000000018 -927.125370166673 0.000000000000 -927.125370167 10 9.236038609662e+02 -3.841131498508e+03 1.158269377165e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 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 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 -88.105646 -14.084751 -14.052294 -14.021378 -14.015712 -9.995306 -9.994252 -9.977578 -9.947570 -9.940417 -9.933091 -9.910948 -9.894964 -7.707122 -5.730152 -5.724595 -5.717366 -0.983341 -0.917232 -0.839573 -0.769230 -0.756740 -0.737311 -0.693408 -0.631580 -0.607421 -0.590165 -0.571813 -0.535851 -0.513445 -0.479178 -0.455122 -0.430604 -0.425704 -0.422114 -0.402973 -0.389778 -0.383983 -0.370747 -0.356506 -0.328925 -0.317148 -0.312571 -0.300574 -0.295157 -0.269126 -0.260413 -0.251282 -0.244619 -0.218968 -0.210998 -0.093646 -0.055164 -0.018404 -0.012267 0.021624 0.054637 0.079912 0.091002 0.097323 0.108239 0.117923 0.122122 0.139182 0.151030 0.151734 0.160409 0.163053 0.167573 0.183251 0.193238 0.209428 0.211541 0.228825 0.236686 0.240010 0.247877 0.253990 0.266243 0.267709 0.269536 0.287335 0.296321 0.298524 0.315638 0.316426 0.319807 0.325575 0.344981 0.350718 0.371224 0.373669 0.400314 0.403302 0.410888 0.431545 0.447292 0.452749 0.474507 0.474649 0.502676 0.508458 0.538523 0.540475 0.549876 0.567836 0.582218 0.608928 0.619237 0.623521 0.678278 0.685145 0.687221 0.698671 0.728800 0.775196 0.809768 0.823570 0.845014 0.870877 0.887097 0.912980 0.945985 0.951293 0.994167 1.024685 1.041583 1.061646 1.075547 1.088839 1.098137 1.115081 1.135835 1.169595 1.182522 1.207809 1.304097 1.337683 1.379629 1.440193 1.466298 5.114732 5.149009 5.275354 7.451446 22.316283 22.464603 22.501004 22.547212 22.589640 22.601628 22.640874 22.696580 31.402820 31.458269 31.515348 31.521344 191.710719 121.095955 22.044847 22.049356 22.046172 22.045546 15.955286 15.953775 15.956115 15.953920 15.952002 15.957226 15.958604 15.957736 18.392150 17.451952 17.460950 17.471420 1.890500 1.853440 2.067825 2.027452 1.852354 1.653368 1.801610 1.623765 1.783242 1.740295 1.562060 1.341169 1.817936 1.691062 1.655692 0.961290 1.085564 1.450893 1.394177 1.478136 1.155327 1.245273 1.129088 1.540814 1.329703 1.276238 1.075058 1.754347 1.984853 1.513395 1.990690 1.593668 1.931089 1.847543 1.836896 1.897498 1.922478 1.888011 2.441883 1.714858 2.098693 1.035564 1.618725 1.467415 1.237368 1.319667 1.573926 1.237252 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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|22 H 1S|2S|23 H 1S|2S 0.74106 1.22732 0.97821 1.00726 1.08172 0.86104 1.78895 1.79691 1.80930 0.21195 0.21107 0.20940 0.58332 0.68069 0.83538 0.29182 0.55814 0.89803 1.15922 0.83106 0.83716 0.72716 1.01135 0.92129 1.15179 0.21603 0.09681 0.43135 1.15971 0.83035 0.88090 0.75285 1.12231 0.94303 0.87318 0.22730 -0.09116 0.30890 1.15978 0.83031 0.89002 0.74573 1.04810 1.00460 0.87052 0.09527 0.07763 0.29323 1.16014 0.83000 0.91935 0.80443 1.06207 0.85909 0.87641 0.14260 0.04692 0.29302 1.17439 0.81416 0.72760 0.75929 0.79644 0.86117 0.96614 0.07772 0.11845 0.30444 1.17428 0.81430 0.72211 0.61884 0.83726 0.88833 0.93340 0.04121 0.14047 0.17845 1.17424 0.81400 0.75277 0.40543 0.90642 0.90388 0.84182 -0.20727 -0.07198 0.23792 1.17443 0.81395 0.74953 0.67244 0.90393 0.88082 0.76600 0.04830 0.04941 0.24793 1.17432 0.81411 0.77136 0.24399 0.85673 0.90446 0.82235 0.07961 0.02204 0.20309 1.17426 0.81438 0.72529 0.68546 0.88131 0.89710 0.92262 0.16695 0.18445 0.21933 1.17435 0.81412 0.76179 0.55964 0.83896 0.96095 0.80611 0.10490 0.15237 0.22744 1.17448 0.81419 0.78385 0.47275 0.84285 0.96015 0.74897 0.20202 0.15759 0.20836 0.50819 0.21501 0.50820 0.21504 0.51215 0.27152 0.51215 0.27154 0.51010 0.27548 0.51029 0.26527 0.51010 0.27548 0.51017 0.21419 0.48583 0.16648 0.51472 0.23529 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 S N N N N C C C C C C C C H H H H H H H H H H 0.228435 -0.383215 -0.007374 -0.015184 0.005985 -0.599804 -0.348641 0.242769 -0.306732 0.107939 -0.671157 -0.400633 -0.365206 0.276804 0.276763 0.216331 0.216317 0.214415 0.224442 0.214419 0.275642 0.347692 0.249993 0.00000 -7.52434238e-01 7.92329089e-02 -3.63307042e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9125 0.2014 -0.0001 1.9231 -72.2069 -87.6084 -85.4257 2.8196 -0.0026 -0.0001 9.5401 -5.8614 -3.6787 2.8196 -0.0026 -0.0001 55.4816 26.0850 -0.0225 3.3873 22.7126 -0.0128 20.0211 10.9698 -0.0067 -0.0002 -3572.4356 -785.1301 -110.3891 104.0667 0.1963 -39.1753 0.0262 0.2698 0.0423 -910.8154 -686.9316 -163.5116 0.0064 0.1141 -12.2802 0 -927.1253702 3.978E-9 1.228E-4 7.0928217,-4.3577791,-2.7350426,2.0962979,-0.0019151,-0.0000703 C01 [X(C8H10N4S1)] -0.7524342 0.0792329 -0.0000363 @ 0.000419463 0.000001547 0.000000962 -0.000202110 -0.000146874 0.000011365 0.000023666 0.000012447 0.000005075 -0.000175053 -0.000022443 0.000000477 -0.000180461 0.000093639 -0.000027517 -0.000333931 0.000069906 0.000001191 0.000276332 0.000077939 0.000000274 -0.000026105 0.000056244 -0.000014721 -0.000464306 -0.000137383 -0.000007909 0.000197159 0.000028337 0.000004277 0.000022258 -0.000040572 -0.000001976 0.000451653 -0.000078186 0.000026493 0.000042738 0.000053575 -0.000003764 0.000037644 0.000053767 -0.000016159 0.000039846 0.000052410 0.000016123 -0.000026840 -0.000028753 0.000005504 -0.000025724 -0.000028245 -0.000006059 -0.000009003 0.000029998 -0.000050589 -0.000009842 -0.000027025 0.000000794 -0.000008802 0.000030823 0.000050625 -0.000096886 0.000000728 0.000002231 0.000047421 -0.000016169 0.000002181 0.000000885 -0.000035710 0.000001122 184.17739999999992 AuxInfo=1/0/N:11,7,6,12,13,8,10,9,4,3,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:23SNN2N2N2CCC3C3C3CC3C3HHHHHHHHHH/rB:;;;s2;s1;s6;;s1s3s8;s2s4s8;s7;s5s8;s3s4;s6;s6;s7;s7;s11;s11;s11;s12;s2;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000231437 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H10N4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.17739999999992 0 1 AuxInfo=1/0/N:11,7,6,12,13,8,10,9,4,3,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:23SNN2N2N2CCC3C3C3CC3C3HHHHHHHHHH/rB:;;;s2;s1;s6;;s1s3s8;s2s4s8;s7;s5s8;s3s4;s6;s6;s7;s7;s11;s11;s11;s12;s2;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10058.inp" -scrdir="/scratch/" chk=000231437-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 000231437 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000496 0.000125 0.005267 0.001621 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.472413e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 832.1328807904 158 364 158 51 51 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 23 23 23 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 0 184.17739999999992 AuxInfo=1/0/N:11,7,6,12,13,8,10,9,4,3,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:23SNN2N2N2CCC3C3C3CC3C3HHHHHHHHHH/rB:;;;s2;s1;s6;;s1s3s8;s2s4s8;s7;s5s8;s3s4;s6;s6;s7;s7;s11;s11;s11;s12;s2;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.052154 0.000000 2.751847 4.084600 0.000000 4.667494 2.468407 2.455225 0.000000 4.795185 1.399450 4.635984 3.634269 0.000000 1.902048 6.430430 2.930786 5.347469 6.453320 0.000000 2.807700 7.757044 4.463667 6.859561 7.599944 1.537697 0.000000 2.808547 2.249043 2.413879 2.500367 2.308720 4.236086 5.515428 0.000000 1.808137 3.567906 1.360369 2.859536 3.728030 2.863238 4.239159 1.426304 0.000000 4.110561 1.379645 2.725118 1.366304 2.309790 5.248664 6.658784 1.438501 2.420520 0.000000 4.223594 8.967921 5.293681 7.748887 8.955038 2.537802 1.546357 6.769302 5.400211 7.769449 0.000000 3.480711 2.193945 3.832039 3.614638 1.361377 5.220577 6.287752 1.435833 2.684690 2.283988 7.682370 0.000000 4.029486 3.600855 1.376727 1.359425 4.530873 4.286159 5.823361 2.732658 2.353172 2.264570 6.561092 4.117597 0.000000 2.461843 6.443629 2.760501 5.144397 6.604327 1.101412 2.207544 4.357088 2.980957 5.205392 2.829133 5.453774 4.011640 0.000000 2.461885 6.444412 2.761602 5.145468 6.604879 1.101417 2.207530 4.357761 2.981673 5.206276 2.828903 5.454271 4.012797 1.787568 0.000000 2.964146 7.919678 4.918336 7.223542 7.646659 2.178822 1.107026 5.690875 4.526624 6.906687 2.183698 6.316943 6.275109 2.551211 3.112814 0.000000 2.963970 7.920161 4.918959 7.224270 7.646917 2.178858 1.107029 5.691230 4.526989 6.907244 2.183673 6.317138 6.275868 3.112842 2.551395 1.779262 0.000000 4.564280 9.064452 5.269886 7.689244 9.151056 2.802527 2.202003 6.926197 5.537119 7.823477 1.105615 7.924986 6.456751 2.644565 3.191625 2.548091 3.110036 0.000000 5.003022 9.903070 6.347750 8.799598 9.792562 3.502482 2.195660 7.675444 6.349014 8.749492 1.104652 8.483369 7.638068 3.842070 3.842014 2.523120 2.523259 1.786726 0.000000 4.564264 9.065077 5.270761 7.690220 9.151418 2.802750 2.202002 6.926670 5.537623 7.824202 1.105613 7.925265 6.457809 3.192301 2.644551 3.110047 2.547892 1.787313 1.786732 0.000000 3.433590 3.224909 4.509428 4.655693 2.117875 5.311283 6.149674 2.287680 3.212871 3.352913 7.631702 1.088058 5.018998 5.662984 5.663278 6.068408 6.068392 7.959166 8.322936 7.959223 0.000000 6.054454 1.017896 4.868973 2.862184 2.097149 7.370634 8.731284 3.246138 4.511145 2.161251 9.903109 3.152602 4.158902 7.335676 7.336509 8.908333 8.908877 9.965731 10.859873 9.966436 4.129325 0.000000 4.849519 4.528141 2.097973 2.091800 5.562927 4.730581 6.246737 3.825757 3.318988 3.261343 6.750022 5.208944 1.093700 4.334981 4.336215 6.772998 6.773867 6.543060 7.851616 6.544324 6.111063 4.945733 0.000000 C8H10N4S 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 0 184.17739999999992 AuxInfo=1/0/N:11,7,6,12,13,8,10,9,4,3,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:23SNN2N2N2CCC3C3C3CC3C3HHHHHHHHHH/rB:;;;s2;s1;s6;;s1s3s8;s2s4s8;s7;s5s8;s3s4;s6;s6;s7;s7;s11;s11;s11;s12;s2;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.7644915 0.3487692 0.2928339 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= 26408 LenC2= 4729 LenP2D= 15709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.51D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 152 152 152 152 152 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -926.921324020984 -926.927112293128 -0.005788272144 -927.093938101549 -0.166825808421 -927.100503650653 -0.006565549104 -927.124108946944 -0.023605296290 -927.125083035802 -0.000974088859 -927.125240680330 -0.000157644528 -927.125259949373 -0.000019269043 -927.125265781001 -0.000005831628 -927.125368896331 -0.000103115331 -927.125368944626 -0.000000048294 -927.125368947795 -0.000000003170 -927.125369064088 -0.000000116293 -927.125369074264 -0.000000010177 -927.125369074611 -0.000000000347 -927.125369074724 -0.000000000113 -927.125369074716 0.000000000008 -927.125369075 17 9.236038644851e+02 -3.841131464272e+03 1.158269349922e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 402653184 MDV= 323661900 LenX= 323661900 LenY= 323636495 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= 12561 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912370. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.58D-15 1.39D-09 XBig12= 4.77D+02 1.63D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.58D-15 1.39D-09 XBig12= 2.31D+02 3.15D+00. 69 vectors produced by pass 2 Test12= 7.58D-15 1.39D-09 XBig12= 1.24D+00 1.21D-01. 69 vectors produced by pass 3 Test12= 7.58D-15 1.39D-09 XBig12= 1.04D-03 3.81D-03. 51 vectors produced by pass 4 Test12= 7.58D-15 1.39D-09 XBig12= 2.97D-07 5.53D-05. 12 vectors produced by pass 5 Test12= 7.58D-15 1.39D-09 XBig12= 3.25D-11 7.73D-07. 2 vectors produced by pass 6 Test12= 7.58D-15 1.39D-09 XBig12= 2.29D-15 7.08D-09. InvSVY: IOpt=1 It= 1 EMax= 7.69D-15 Solved reduced A of dimension 341 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.624 -1.458 136.454 -0.026 -0.005 65.185 378.021 2.555 301.996 -0.059 -0.021 103.344 (Enter /mnt/data/applications/G09/g09/l716.exe) PT771.700S Wed Jan 3 12:05:54 2018 -88.10565 -14.08475 -14.05229 -14.02138 -14.01571 -9.99531 -9.99425 -9.97758 -9.94757 -9.94042 -9.93309 -9.91095 -9.89496 -7.70712 -5.73015 -5.72460 -5.71737 -0.98334 -0.91723 -0.83957 -0.76923 -0.75674 -0.73731 -0.69341 -0.63158 -0.60742 -0.59017 -0.57181 -0.53585 -0.51345 -0.47918 -0.45512 -0.43060 -0.42570 -0.42211 -0.40297 -0.38978 -0.38398 -0.37075 -0.35651 -0.32893 -0.31715 -0.31257 -0.30057 -0.29516 -0.26913 -0.26041 -0.25128 -0.24462 -0.21897 -0.21100 -0.09365 -0.05516 -0.01840 -0.01227 0.02162 0.05464 0.07991 0.09100 0.09732 0.10824 0.11792 0.12212 0.13918 0.15103 0.15173 0.16041 0.16305 0.16757 0.18325 0.19324 0.20943 0.21154 0.22883 0.23670 0.24003 0.24788 0.25399 0.26624 0.26771 0.26954 0.28733 0.29632 0.29852 0.31565 0.31643 0.31981 0.32557 0.34498 0.35072 0.37123 0.37367 0.40031 0.40330 0.41089 0.43154 0.44729 0.45275 0.47450 0.47466 0.50268 0.50846 0.53852 0.54047 0.54988 0.56783 0.58222 0.60893 0.61924 0.62352 0.67828 0.68514 0.68723 0.69867 0.72880 0.77519 0.80977 0.82357 0.84501 0.87088 0.88710 0.91298 0.94599 0.95129 0.99416 1.02468 1.04158 1.06165 1.07555 1.08884 1.09814 1.11508 1.13584 1.16959 1.18252 1.20781 1.30410 1.33768 1.37963 1.44021 1.46630 5.11473 5.14901 5.27536 7.45145 22.31628 22.46461 22.50100 22.54721 22.58964 22.60163 22.64087 22.69658 31.40282 31.45827 31.51535 31.52135 191.71072 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 S N N N N C C C C C C C C H H H H H H H H H H 0.228416 -0.383205 -0.007397 -0.015203 0.005985 -0.599808 -0.348636 0.242724 -0.306687 0.107957 -0.671159 -0.400623 -0.365189 0.276805 0.276763 0.216332 0.216318 0.214416 0.224443 0.214421 0.275641 0.347691 0.249996 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 N N N N C C C C C C C C 0.228416 -0.035514 -0.007397 -0.015203 0.005985 -0.046240 0.084014 0.242724 -0.306687 0.107957 -0.017880 -0.124982 -0.115193 0.00000 -7.51183661e-01 9.02902891e-02 -3.52954271e-05 2.01623528e+02 -1.45841080e+00 1.36454086e+02 -2.57315367e-02 -5.36811849e-03 6.51847226e+01 -0.0018 0.0011 0.0013 2.5745 5.3298 5.5348 23.2842 46.7940 74.3177 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 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