Gaussian 09 GINC-KIMIK2031 CBGUSER 000248811 EM64L-G09RevD.01 26-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 154.10839999999996 0 1 AuxInfo=1/0/N:7,8,10,11,9,6,12,4,5,1,2,3/E:(1,2)(3,4)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2/rA:21N2N2N2NNC3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;;;s6;s6;s2s6;s1s7;s1s8;s3s4s5;s7;s8;s9;s10;s11;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23327.inp" -scrdir="/scratch/" chk=000248811.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 000248811 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 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 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 10 11 3 9 12 12 18 19 12 20 21 7 8 9 10 13 11 14 15 16 17 1.3593 1.3583 1.3752 1.3051 1.3372 1.423 1.0144 1.0202 1.4151 1.0186 1.0121 1.4051 1.4028 1.48 1.4027 1.087 1.4037 1.0889 1.1014 1.0963 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 3 2 12 12 18 12 12 20 7 7 8 6 6 10 6 6 11 2 2 6 1 1 7 1 1 8 3 3 4 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 11 9 12 18 19 19 20 21 21 8 9 9 10 13 13 11 14 14 6 15 15 7 16 16 8 17 17 4 5 5 117.845 115.8038 116.8313 115.7681 114.2169 111.3171 115.3568 117.6984 112.4075 118.9077 119.1037 121.9827 118.6716 120.9542 120.3729 118.7188 120.4249 120.856 118.5083 125.9063 115.5843 122.9374 115.9246 121.1379 122.9189 115.9649 121.1162 116.7941 128.0713 115.0632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 9 3 3 2 2 18 18 19 19 20 20 21 21 8 8 9 9 7 7 9 9 7 7 8 8 6 6 13 13 6 6 14 14 1 1 1 1 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 11 11 3 9 9 12 12 12 12 12 12 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 16 8 17 12 6 15 4 5 3 5 3 5 3 4 3 4 10 13 10 13 11 14 11 14 2 15 2 15 1 16 1 16 1 17 1 17 -0.1437 179.9046 -0.0266 179.977 -169.1074 -178.3018 2.1052 -166.439 16.809 -136.6072 40.5704 -5.3272 171.8504 -18.2988 164.9018 -154.786 28.4146 -0.2384 -179.8308 -179.3673 1.0403 0.0816 179.8611 179.1843 -1.0362 -146.9646 32.6699 33.9344 -146.431 0.2783 -179.7725 179.8732 -0.1776 0.0552 -179.9486 -179.7234 0.2729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 126 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= 4095 NPrTT= 21189 LenC2= 3717 LenP2D= 12887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.65D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00518 0.01372 0.01497 0.01725 0.01918 0.02032 0.02040 0.02049 0.02075 0.02109 0.02126 0.02205 0.02299 0.02657 0.03038 0.03586 0.04735 0.13488 0.15574 0.15899 0.16000 0.16001 0.16009 0.16022 0.16168 0.16305 0.21808 0.22010 0.22492 0.22853 0.23513 0.24560 0.25438 0.25928 0.29339 0.33588 0.34090 0.34097 0.34883 0.35037 0.35464 0.40883 0.41180 0.42524 0.43342 0.44225 0.44648 0.44834 0.45323 0.45461 0.45647 0.47994 0.51538 0.52471 0.65864 0.74312 RFO step: Lambda=-2.99945539D-08. 1 2 3 0.00136235 0.00000503 0.00000000 0.00000464 0.00000059 0.00000059 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.58471 2.59299 2.65862 2.49597 2.55837 2.60477 1.91769 1.92223 2.59545 1.93389 1.91732 2.69105 2.69501 2.76718 2.66639 2.07152 2.65959 2.06687 2.08562 2.07180 2.07199 2.02986 1.99528 1.93000 2.14925 2.03624 2.09769 1.98708 2.17057 2.12553 2.04033 2.09036 2.15250 2.08753 2.10096 2.09469 2.08328 2.09003 2.10988 2.12614 2.09714 2.05990 2.16039 2.01816 2.10464 2.16499 2.01353 2.10467 2.03647 2.15801 2.08871 -0.00013 3.14149 0.00019 -3.14154 3.14088 -3.14143 -0.00012 3.14132 -0.00044 3.14080 -0.00064 -0.00052 3.14123 0.00009 3.14151 3.14040 -0.00136 0.00018 -3.14150 -3.14147 0.00004 -0.00012 3.14132 3.14153 -0.00021 3.14012 -0.00120 -0.00154 3.14033 -0.00005 3.14150 -3.14156 -0.00001 -0.00007 -3.14152 -3.14151 0.00023 0.00002 0.00000 -0.00006 0.00005 0.00005 0.00001 0.00002 0.00001 0.00001 0.00003 0.00001 0.00002 0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00004 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00024 -0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00008 0.00005 -0.00001 -0.00008 0.00005 -0.00005 0.00005 -0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00004 0.00002 -0.00007 0.00005 -0.00002 -0.00004 0.00003 -0.00003 -0.00002 -0.00009 0.00006 -0.00115 -0.00120 -0.00507 -0.00503 0.00000 0.00004 0.00055 0.00050 -0.00363 -0.00368 0.00003 0.00000 0.00000 -0.00003 -0.00002 -0.00003 0.00001 0.00000 0.00008 -0.00007 0.00005 -0.00010 0.00000 0.00001 0.00003 0.00004 0.00000 0.00006 0.00001 0.00007 0.00003 0.00000 -0.00002 0.00007 0.00007 0.00004 0.00003 0.00002 0.00004 0.00005 0.00001 0.00002 0.00003 -0.00006 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00010 0.00010 -0.00012 0.00005 0.00007 -0.00002 -0.00010 0.00011 -0.00004 0.00003 0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00006 -0.00014 0.00008 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00004 0.00002 -0.00006 0.00015 0.00013 -0.00023 0.00010 -0.00004 -0.00021 -0.00019 -0.00048 -0.00029 -0.00225 -0.00242 0.00028 0.00011 0.00045 0.00064 -0.00165 -0.00146 -0.00010 -0.00007 0.00001 0.00003 0.00003 0.00005 -0.00008 -0.00006 0.00003 0.00001 0.00014 0.00013 0.00002 0.00004 -0.00001 0.00001 0.00015 -0.00020 0.00012 -0.00022 0.00005 -0.00002 -0.00025 0.00005 0.00004 0.00002 0.00003 0.00003 0.00003 0.00007 0.00002 0.00005 0.00003 -0.00009 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00018 0.00015 -0.00013 -0.00003 0.00012 -0.00006 -0.00004 0.00008 -0.00005 0.00005 0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00008 -0.00017 0.00009 0.00002 -0.00002 0.00000 0.00003 0.00003 -0.00006 0.00005 -0.00005 -0.00001 0.00012 0.00009 -0.00020 0.00007 -0.00006 -0.00030 -0.00013 -0.00163 -0.00150 -0.00732 -0.00745 0.00028 0.00015 0.00100 0.00114 -0.00528 -0.00514 -0.00008 -0.00008 0.00000 0.00000 0.00000 0.00002 -0.00008 -0.00006 0.00011 -0.00006 0.00020 0.00003 0.00001 0.00005 0.00001 0.00005 0.00014 -0.00014 0.00013 -0.00015 2.58477 2.59297 2.65837 2.49602 2.55840 2.60479 1.91772 1.92226 2.59547 1.93396 1.91734 2.69110 2.69504 2.76709 2.66635 2.07153 2.65960 2.06687 2.08564 2.07179 2.07199 2.02982 1.99547 1.93015 2.14913 2.03621 2.09782 1.98702 2.17053 2.12561 2.04028 2.09040 2.15250 2.08756 2.10092 2.09470 2.08329 2.09002 2.10988 2.12622 2.09697 2.06000 2.16040 2.01814 2.10464 2.16502 2.01356 2.10461 2.03652 2.15796 2.08871 -0.00001 3.14158 -0.00001 -3.14147 3.14082 3.14146 -0.00024 3.13969 -0.00193 3.13348 -0.00809 -0.00024 3.14138 0.00108 -3.14054 3.13512 -0.00650 0.00010 -3.14157 -3.14147 0.00004 -0.00012 3.14134 3.14145 -0.00027 3.14023 -0.00126 -0.00134 3.14036 -0.00004 3.14156 -3.14155 0.00004 0.00008 3.14153 -3.14138 0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000015 0.007313 0.001362 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.081959e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 10 11 3 9 12 12 18 19 12 20 21 7 8 9 10 13 11 14 15 16 17 1.3678 1.3722 1.4069 1.3208 1.3538 1.3784 1.0148 1.0172 1.3735 1.0234 1.0146 1.424 1.4261 1.4643 1.411 1.0962 1.4074 1.0937 1.1037 1.0963 1.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 3 2 12 12 18 12 12 20 7 7 8 6 6 10 6 6 11 2 2 6 1 1 7 1 1 8 3 3 4 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 11 9 12 18 19 19 20 21 21 8 9 9 10 13 13 11 14 14 6 15 15 7 16 16 8 17 17 4 5 5 116.3022 114.3213 110.5807 123.143 116.668 120.189 113.8515 124.3648 121.7838 116.9021 119.7687 123.3292 119.6068 120.376 120.0172 119.363 119.7497 120.8873 121.8191 120.1571 118.0238 123.7811 115.6318 120.5871 124.0447 115.3668 120.5885 116.6809 123.6447 119.6744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 10 10 9 3 3 2 2 18 18 19 19 20 20 21 21 8 8 9 9 7 7 9 9 7 7 8 8 6 6 13 13 6 6 14 1 1 1 1 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 10 10 11 11 3 9 9 12 12 12 12 12 12 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 7 16 8 17 12 6 15 4 5 3 5 3 5 3 4 3 4 10 13 10 13 11 14 11 14 2 15 2 15 1 16 1 16 1 17 1 -0.0075 179.9944 0.011 -179.9968 179.9593 180.0092 -0.0067 179.9842 -0.0251 179.9546 -0.0365 -0.0296 179.9793 0.005 -180.0046 179.9318 -0.0778 0.0102 -179.9945 -179.9931 0.0021 -0.007 179.9845 179.9965 -0.012 179.9155 -0.0688 -0.088 179.9276 -0.0031 179.995 -179.9983 -0.0003 -0.0038 180.0044 -179.9953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.10839999999996 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1.406883 0.000000 8.726074 3.547326 2.325646 0.000000 7.279374 2.615109 2.404082 2.379241 0.000000 2.876826 2.434803 3.677399 5.953293 4.870411 0.000000 2.451091 3.712976 4.785368 7.108991 6.246740 1.424041 0.000000 2.454758 2.945117 4.346516 6.418901 4.831107 1.426140 2.428906 0.000000 4.340646 1.320810 2.292267 4.612061 3.935918 1.464329 2.498563 2.544209 0.000000 1.367771 4.883748 6.074723 8.379609 7.277858 2.450342 1.410993 2.766785 3.788324 0.000000 1.372151 4.348416 5.745284 7.823243 6.155162 2.446017 2.760917 1.407394 3.812352 2.327409 0.000000 7.410452 2.269639 1.353829 1.378383 1.373452 4.704263 5.946487 5.064684 3.463396 7.152057 6.464442 0.000000 3.427723 4.042573 4.856391 7.157547 6.655249 2.192784 1.096203 3.435248 2.724895 2.177176 3.856327 6.133619 0.000000 3.435045 2.662519 4.035354 5.859531 4.006979 2.185899 3.428569 1.093741 2.786932 3.860088 2.181159 4.481299 4.355487 0.000000 4.937447 2.104105 2.476471 4.724572 4.590003 2.209291 2.702624 3.513428 1.103663 4.108995 4.655278 3.813157 2.463325 3.876186 0.000000 2.090490 5.855473 6.968186 9.290746 8.314793 3.449999 2.183389 3.862695 4.678819 1.096348 3.305251 8.109906 2.517258 4.955652 4.813437 0.000000 2.091430 5.046644 6.452492 8.380896 6.492604 3.447080 3.856825 2.180243 4.717490 3.302588 1.096448 7.003618 4.951714 2.526820 5.638866 4.173659 0.000000 9.516273 4.378508 3.270813 1.014797 2.635656 6.811188 8.023001 7.145802 5.525993 9.255575 8.534739 2.111697 8.125437 6.480283 5.711318 10.197355 9.004667 0.000000 8.971075 3.844712 2.461258 1.017202 3.277861 6.119784 7.133565 6.788595 4.691422 8.473521 8.193055 2.047735 7.025489 6.370313 4.562588 9.308818 8.852334 1.761437 0.000000 6.355961 2.171731 2.544529 3.263652 1.023369 4.124567 5.538492 3.901270 3.430854 6.460779 5.185157 2.017515 6.075270 3.016743 4.272205 7.524465 5.479716 3.639158 4.059046 0.000000 8.136062 3.627427 3.336040 2.653101 1.014602 5.837631 7.229517 5.681536 4.948025 8.217053 6.950612 2.118712 7.664270 4.772502 5.597493 9.268729 7.178536 2.506347 3.657239 1.780587 0.000000 3.3250632 0.3591975 0.3241776 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= 135 135 135 135 135 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 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 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 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 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= 4095 NPrTT= 21189 LenC2= 3713 LenP2D= 12894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.52D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 135 135 135 135 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -544.988459547537 -545.024076795352 -0.035617247815 -545.126560437802 -0.102483642450 -545.132651038599 -0.006090600796 -545.149655030277 -0.017003991679 -545.150873546022 -0.001218515745 -545.150950969627 -0.000077423604 -545.150957259841 -0.000006290215 -545.150958683330 -0.000001423489 -545.150969346942 -0.000010663611 -545.150969255209 0.000000091732 -545.150969476766 -0.000000221556 -545.150969514852 -0.000000038086 -545.150969523115 -0.000000008263 -545.150969523315 -0.000000000200 -545.150969523326 -0.000000000011 -545.150969523323 0.000000000003 -545.150969523 17 5.428254282165e+02 -2.502641609243e+03 7.986579026791e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.28851290e+00 8.84367919e-02 -3.03452272e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.013245452 0.002676412 -0.001665116 0.000803427 0.018465044 -0.005498801 -0.023295851 -0.010232452 0.007473007 0.016579310 -0.000812313 -0.011170449 0.007447702 -0.011209062 0.017681815 -0.018661069 -0.010296672 0.002191885 0.006903255 -0.004196443 -0.000093852 0.001546836 0.012147955 0.001203303 0.019453489 0.000635312 -0.002016188 0.004549813 -0.002279432 -0.001986750 -0.000636767 0.004344426 0.000883982 -0.011893969 0.003492337 -0.003531033 -0.001458494 -0.005424564 -0.001406928 -0.002821959 0.001191613 0.001468660 -0.007879835 -0.001502968 -0.001624436 0.000003447 0.000087414 -0.000085671 0.000096348 -0.000142800 0.000229446 -0.007760595 0.006955361 -0.005552682 0.006077316 -0.000127815 0.006117631 0.008640801 -0.006075874 -0.003578356 -0.010938656 0.002304521 0.000960533 0.023295851 0.007973636 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -545.165799646206 -545.165870197930 -0.000070551724 -545.165870586687 -0.000000388758 -545.165816744483 0.000053842204 -545.165814942327 0.000001802156 -545.165816963202 -0.000002020875 -545.165816988772 -0.000000025570 -545.165817008024 -0.000000019253 -545.165817008608 -0.000000000583 -545.165817008659 -0.000000000051 -545.165817008665 -0.000000000005 -545.165817009 11 5.426477087426e+02 -2.503636702703e+03 7.993631997060e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 -14.033769 -14.026760 -14.021286 -13.995412 -13.986177 -10.019310 -9.926064 -9.925317 -9.925061 -9.923441 -9.907480 -9.904403 -0.931427 -0.870797 -0.850454 -0.820020 -0.757395 -0.713294 -0.681856 -0.603612 -0.567379 -0.558878 -0.531592 -0.514811 -0.493754 -0.452766 -0.443545 -0.431907 -0.410524 -0.403305 -0.385764 -0.373272 -0.354162 -0.349771 -0.314719 -0.311257 -0.290296 -0.254496 -0.242837 -0.230779 -0.192098 -0.184399 -0.176956 -0.083073 -0.039109 -0.004902 0.026122 0.031452 0.066123 0.087023 0.102432 0.107609 0.122641 0.126078 0.151572 0.153263 0.158846 0.167811 0.184041 0.196723 0.214394 0.224511 0.241879 0.266648 0.282912 0.288477 0.289036 0.297017 0.307146 0.314440 0.331544 0.333895 0.354641 0.363358 0.374249 0.379088 0.387238 0.402298 0.406119 0.412381 0.428139 0.438969 0.442226 0.451065 0.456920 0.459205 0.471373 0.475327 0.504312 0.507343 0.539695 0.563924 0.592663 0.610853 0.623648 0.633065 0.640791 0.653130 0.659001 0.675918 0.690981 0.715368 0.770022 0.791281 0.852832 0.864508 0.886435 0.920299 0.937940 0.943051 0.967614 0.978368 1.006057 1.039652 1.084249 1.124067 1.132836 1.181038 1.206601 1.267723 1.305377 1.351408 1.390663 1.417500 1.491278 1.532097 22.311215 22.352778 22.518165 22.539751 22.632702 22.681536 22.728792 31.406732 31.461198 31.498078 31.520538 31.549797 22.046509 22.046429 22.046780 22.047226 22.046953 15.960579 15.955796 15.955721 15.955487 15.953720 15.954266 15.954080 1.913356 2.006083 1.827583 2.025183 1.841760 1.885062 1.660088 1.746493 1.626251 1.596360 1.475582 1.445743 1.446603 1.414833 1.471210 1.586699 1.360117 1.588533 1.253636 1.209653 1.606043 1.059116 1.372534 1.476909 1.784030 1.412514 1.713003 1.154956 1.859983 1.897162 1.683227 1.726595 1.416355 1.849192 2.079839 1.306616 1.611063 1.278793 1.750785 1.205800 1.288968 1.453328 1.522171 1.692701 1.298746 1.701545 1.616690 1.877738 1.088046 1.511941 1.136113 1.301883 1.171228 1.296600 0.991551 1.029175 1.353919 1.440727 1.311391 2.371791 2.335163 1.566348 1.759857 1.828080 1.504554 2.017002 1.483528 2.344819 2.739500 2.487301 2.834859 1.923835 1.671054 2.289225 2.698187 2.322279 1.999070 2.663940 2.430064 2.451111 2.522555 2.068737 2.557869 2.035022 2.067495 1.969930 2.568338 2.543256 2.237097 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7.5551 -51.7317 -58.4867 -75.7821 -12.7668 -0.1942 0.1580 10.2685 3.5135 -13.7819 -12.7668 -0.1942 0.1580 -271.2052 8.5146 0.3844 -7.4450 -2.0175 1.8126 8.0823 -1.6692 0.2494 -0.1077 -2845.9403 -411.4134 -78.5948 -202.1795 4.0015 -14.3661 -0.4243 11.4694 -1.3507 -538.8410 -683.7277 -104.9614 2.0914 2.3396 9.4477 0 -545.165817 6.108E-9 2.787E-5 7.6343643,2.6121687,-10.2465331,-9.4918144,-0.144384,0.1174677 C01 [X(C7H9N5)] -2.9387824 0.4452933 0.0198027 @ 0.000013810 0.000025453 -0.000008719 -0.000095945 -0.000048775 0.000004622 0.000088951 0.000034797 -0.000004028 -0.000018398 -0.000016837 -0.000016174 -0.000016063 0.000027502 0.000000808 -0.000060650 -0.000029960 -0.000013281 0.000036373 0.000007503 -0.000000899 0.000012194 0.000017593 -0.000004375 0.000107290 0.000011516 0.000008269 -0.000026078 -0.000032214 0.000004504 0.000003242 -0.000013808 0.000015562 -0.000039164 0.000015361 0.000003810 -0.000003929 -0.000003382 0.000001096 -0.000000152 -0.000000691 0.000002961 -0.000022598 0.000001745 0.000001589 -0.000000190 -0.000000930 0.000000482 -0.000003184 0.000000819 -0.000004338 -0.000001155 0.000027822 0.000003287 0.000006075 -0.000010341 0.000005555 0.000034731 -0.000006759 -0.000003672 -0.000015158 -0.000006412 0.000002938 154.10839999999996 AuxInfo=1/0/N:7,8,10,11,9,6,12,4,5,1,2,3/E:(1,2)(3,4)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2/rA:21N2N2N2NNC3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;;;s6;s6;s2s6;s1s7;s1s8;s3s4s5;s7;s8;s9;s10;s11;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000248811 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H9N5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10839999999996 0 1 AuxInfo=1/0/N:7,8,10,11,9,6,12,4,5,1,2,3/E:(1,2)(3,4)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2/rA:21N2N2N2NNC3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;;;s6;s6;s2s6;s1s7;s1s8;s3s4s5;s7;s8;s9;s10;s11;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24087.inp" -scrdir="/scratch/" chk=000248811-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 000248811 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 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 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 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 (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| 0.000115 0.000030 0.005753 0.002071 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.308784e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 616.4599797492 138 324 138 43 43 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 0 154.10839999999996 AuxInfo=1/0/N:7,8,10,11,9,6,12,4,5,1,2,3/E:(1,2)(3,4)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2/rA:21N2N2N2NNC3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;;;s6;s6;s2s6;s1s7;s1s8;s3s4s5;s7;s8;s9;s10;s11;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.180630 0.000000 6.513142 1.406883 0.000000 8.726074 3.547327 2.325647 0.000000 7.279374 2.615109 2.404082 2.379241 0.000000 2.876826 2.434803 3.677399 5.953294 4.870411 0.000000 2.451091 3.712976 4.785368 7.108992 6.246740 1.424041 0.000000 2.454758 2.945117 4.346516 6.418901 4.831108 1.426140 2.428906 0.000000 4.340647 1.320809 2.292266 4.612061 3.935917 1.464329 2.498564 2.544209 0.000000 1.367771 4.883747 6.074722 8.379609 7.277858 2.450341 1.410992 2.766784 3.788324 0.000000 1.372151 4.348416 5.745284 7.823244 6.155163 2.446018 2.760917 1.407394 3.812352 2.327408 0.000000 7.410452 2.269640 1.353830 1.378384 1.373451 4.704264 5.946488 5.064685 3.463396 7.152057 6.464443 0.000000 3.427723 4.042574 4.856391 7.157547 6.655250 2.192784 1.096203 3.435248 2.724896 2.177176 3.856328 6.133619 0.000000 3.435045 2.662519 4.035354 5.859532 4.006979 2.185899 3.428569 1.093741 2.786932 3.860087 2.181159 4.481299 4.355487 0.000000 4.937446 2.104105 2.476471 4.724573 4.590003 2.209290 2.702624 3.513427 1.103663 4.108994 4.655278 3.813158 2.463325 3.876185 0.000000 2.090491 5.855473 6.968186 9.290747 8.314793 3.449999 2.183390 3.862695 4.678819 1.096349 3.305252 8.109907 2.517258 4.955652 4.813437 0.000000 2.091430 5.046644 6.452491 8.380896 6.492604 3.447080 3.856824 2.180243 4.717490 3.302588 1.096447 7.003618 4.951714 2.526820 5.638865 4.173660 0.000000 9.516274 4.378509 3.270814 1.014797 2.635656 6.811189 8.023001 7.145803 5.525993 9.255575 8.534740 2.111697 8.125437 6.480284 5.711318 10.197356 9.004667 0.000000 8.971076 3.844713 2.461259 1.017202 3.277861 6.119785 7.133566 6.788596 4.691422 8.473521 8.193055 2.047735 7.025489 6.370314 4.562589 9.308818 8.852334 1.761437 0.000000 6.355962 2.171731 2.544529 3.263652 1.023369 4.124568 5.538492 3.901271 3.430854 6.460779 5.185158 2.017516 6.075271 3.016744 4.272205 7.524465 5.479716 3.639158 4.059046 0.000000 8.136063 3.627428 3.336040 2.653102 1.014602 5.837632 7.229517 5.681537 4.948025 8.217053 6.950613 2.118712 7.664271 4.772503 5.597493 9.268730 7.178536 2.506347 3.657240 1.780587 0.000000 C7H9N5 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 0 154.10839999999996 AuxInfo=1/0/N:7,8,10,11,9,6,12,4,5,1,2,3/E:(1,2)(3,4)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2/rA:21N2N2N2NNC3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;;;s6;s6;s2s6;s1s7;s1s8;s3s4s5;s7;s8;s9;s10;s11;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 3.3250637 0.3591974 0.3241775 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= 4095 NPrTT= 21189 LenC2= 3713 LenP2D= 12894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.52D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 135 135 135 135 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -545.008033562343 -545.065010342527 -0.056976780184 -545.130755157028 -0.065744814502 -545.130583927384 0.000171229645 -545.164107955345 -0.033524027961 -545.165624761835 -0.001516806490 -545.165849471278 -0.000224709444 -545.165861643627 -0.000012172349 -545.165864722231 -0.000003078603 -545.165814088983 0.000050633247 -545.165814005337 0.000000083646 -545.165814187739 -0.000000182402 -545.165814197846 -0.000000010107 -545.165814201705 -0.000000003859 -545.165814201767 -0.000000000063 -545.165814201792 -0.000000000024 -545.165814202 16 5.426477360509e+02 -2.503636768295e+03 7.993632382929e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 939524096 MDV= 893448053 LenX= 893448053 LenY= 893428568 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= 9591 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347530. 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= 9591 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= 6.19D-15 1.52D-09 XBig12= 1.12D+03 3.07D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.19D-15 1.52D-09 XBig12= 2.56D+02 3.93D+00. 63 vectors produced by pass 2 Test12= 6.19D-15 1.52D-09 XBig12= 1.56D+00 1.72D-01. 63 vectors produced by pass 3 Test12= 6.19D-15 1.52D-09 XBig12= 1.99D-03 5.83D-03. 48 vectors produced by pass 4 Test12= 6.19D-15 1.52D-09 XBig12= 3.03D-07 8.05D-05. 8 vectors produced by pass 5 Test12= 6.19D-15 1.52D-09 XBig12= 6.46D-12 3.38D-07. 2 vectors produced by pass 6 Test12= 6.19D-15 1.52D-09 XBig12= 6.31D-16 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 310 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.858 -6.788 113.133 0.015 -0.006 45.658 554.437 -25.208 233.289 0.053 -0.018 65.960 (Enter /mnt/data/applications/G09/g09/l716.exe) PT607.300S 2018-01-26T21:42:07.000+01:00 -14.03377 -14.02676 -14.02129 -13.99541 -13.98617 -10.01931 -9.92606 -9.92531 -9.92506 -9.92344 -9.90748 -9.90440 -0.93143 -0.87080 -0.85045 -0.82002 -0.75740 -0.71329 -0.68185 -0.60361 -0.56738 -0.55888 -0.53159 -0.51481 -0.49375 -0.45277 -0.44354 -0.43191 -0.41052 -0.40330 -0.38576 -0.37327 -0.35416 -0.34977 -0.31472 -0.31126 -0.29030 -0.25450 -0.24284 -0.23078 -0.19210 -0.18440 -0.17696 -0.08307 -0.03911 -0.00490 0.02612 0.03145 0.06612 0.08702 0.10243 0.10761 0.12264 0.12608 0.15157 0.15327 0.15885 0.16781 0.18404 0.19672 0.21440 0.22451 0.24188 0.26666 0.28292 0.28849 0.28904 0.29702 0.30716 0.31444 0.33155 0.33390 0.35464 0.36336 0.37425 0.37909 0.38724 0.40233 0.40612 0.41238 0.42814 0.43897 0.44223 0.45107 0.45692 0.45920 0.47137 0.47533 0.50431 0.50734 0.53970 0.56392 0.59266 0.61085 0.62365 0.63307 0.64079 0.65313 0.65900 0.67592 0.69097 0.71537 0.77002 0.79128 0.85283 0.86451 0.88643 0.92030 0.93794 0.94305 0.96761 0.97837 1.00606 1.03965 1.08425 1.12408 1.13284 1.18104 1.20660 1.26773 1.30538 1.35141 1.39067 1.41750 1.49128 1.53210 22.31122 22.35278 22.51817 22.53975 22.63270 22.68154 22.72879 31.40673 31.46120 31.49808 31.52054 31.54980 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 N N N N N C C C C C C C H H H H H H H H H -0.017936 -0.122457 -0.156290 -0.623261 -0.622068 0.440755 -0.324330 -0.309346 -0.372982 -0.330200 -0.333688 0.276055 0.225115 0.240819 0.230265 0.235782 0.233966 0.316013 0.342319 0.362742 0.308726 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N N N N C C C C C C C -0.017936 -0.122457 -0.156290 0.035072 0.049401 0.440755 -0.099215 -0.068527 -0.142716 -0.094419 -0.099723 0.276055 0.00000 -2.94578162e+00 3.97050711e-01 5.82015116e-04 2.58858070e+02 -6.78758148e+00 1.13132586e+02 1.47512753e-02 -5.78121348e-03 4.56577478e+01 -6.5031 -0.0010 -0.0008 0.0002 3.2766 8.0623 26.2535 54.3375 76.8251 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 26.1248 54.2747 76.8184 95.8785 167.6321 212.2701 264.4548 283.0968 345.5269 372.7996 406.6008 428.7238 443.8990 517.2271 541.2410 600.3065 651.5655 651.8444 663.8825 722.1277 744.5443 825.8315 847.7371 880.9149 939.8042 940.2720 956.2104 968.8445 977.0389 1004.1533 1047.4560 1051.9901 1081.7652 1125.7424 1210.5081 1242.7468 1300.3142 1327.3031 1348.9985 1403.4722 1464.7032 1485.9050 1510.9274 1540.1835 1578.2149 1585.0749 1597.7664 1628.3200 3040.3914 3122.1322 3127.3692 3146.9716 3167.8885 3488.3488 3563.2113 3683.0792 3717.3994 3.4037 3.4916 4.8891 1.5524 4.7380 4.2402 2.7024 5.5166 4.0915 2.5277 1.2859 4.3090 2.7166 1.1864 2.9306 5.0707 2.4897 5.7962 6.8834 1.5937 3.2020 1.4150 4.3500 1.2590 4.1419 1.4557 6.9745 1.4386 1.4576 1.7025 2.0464 2.0216 1.6396 3.5605 1.3399 1.7816 5.0257 1.6550 1.7657 2.0750 2.0831 2.6956 2.4587 5.5855 3.7560 2.3642 3.0220 1.6673 1.0880 1.0869 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