Gaussian 09 GINC-KIMIK2076 CBGUSER 000230381 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.08979999999997 0 1 AuxInfo=1/0/N:12,9,8,7,11,10,3,6,5,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,11.1,12.1/rA:18O1O1NNNN2C3C3C3C3C3CHHHHHH/rB:;;;;;s3s4;s5s7;s3s6;s1s4s5;s2s6s8;s9;s3;s4;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20703.inp" -scrdir="/scratch/" chk=000230381.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230381 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 9 12 12 12 10 11 7 9 13 7 10 14 8 10 15 9 11 8 11 12 16 17 18 1.2078 1.2051 1.3961 1.4404 1.0138 1.4053 1.4571 1.0071 1.4183 1.408 1.0095 1.3034 1.4443 1.3986 1.4683 1.4894 1.1002 1.1002 1.1103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 7 7 10 8 8 10 9 3 3 4 5 5 7 3 3 6 1 1 4 2 2 6 9 9 9 16 16 17 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 9 13 13 10 14 14 10 15 15 11 4 8 8 7 11 11 6 12 12 4 5 5 6 8 8 16 17 18 17 18 18 115.7739 121.3731 122.853 108.2268 127.2445 124.5287 109.5786 123.8396 126.5818 124.943 129.587 121.7564 108.6565 107.8691 129.8852 122.2457 123.0977 114.4351 122.4672 124.4673 129.8638 105.6689 121.2514 126.5652 112.1833 112.4837 112.4911 110.3331 108.6054 106.2766 106.2799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 13 13 7 7 13 13 10 10 14 14 7 7 14 14 10 10 15 15 8 8 15 15 11 11 9 9 3 3 4 4 5 5 7 7 3 3 3 6 6 6 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 10 10 10 10 9 9 11 11 8 8 8 8 11 11 11 11 12 12 12 12 12 12 4 8 4 8 6 12 6 12 3 8 3 8 1 5 1 5 7 11 7 11 1 4 1 4 3 12 2 8 5 11 5 11 2 6 2 6 16 17 18 16 17 18 179.993 0.0061 -0.0729 179.9402 -0.0072 -179.9949 -179.9401 0.0721 -179.9866 0.0016 -0.0107 179.9776 179.999 -0.0056 0.0223 -179.9824 -0.0068 179.9931 -179.9749 0.0249 -179.9974 0.0075 -0.0303 179.9746 0.0096 179.9964 179.9917 -0.0096 179.9924 -0.0075 0.0031 -179.9968 0.0071 -179.9915 -179.9931 0.0083 61.5389 -61.4912 -179.9807 -118.449 118.5209 0.0315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 108 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 18 18 18 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= 3570 NPrTT= 18798 LenC2= 3357 LenP2D= 12070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.71D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00906 0.01160 0.01203 0.01273 0.01356 0.01375 0.01392 0.01440 0.01511 0.01532 0.01708 0.01744 0.02140 0.07242 0.07605 0.14172 0.15996 0.16000 0.16000 0.16031 0.16087 0.19251 0.23668 0.24245 0.24983 0.24991 0.25000 0.25477 0.27100 0.32560 0.33489 0.33661 0.33673 0.34440 0.35142 0.36794 0.38265 0.39443 0.41555 0.44344 0.44894 0.45387 0.46126 0.46667 0.47292 0.60345 0.87781 1.01191 RFO step: Lambda=-6.69568155D-06. 1 2 3 0.00105086 0.00000106 0.00000000 0.00000091 0.00000041 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.37134 2.39304 2.61246 2.68180 1.92911 2.62630 2.73081 1.92402 2.65930 2.65537 1.92486 2.49235 2.73468 2.63160 2.74544 2.85735 2.09086 2.09086 2.07554 2.04547 2.13970 2.09802 1.91736 2.25289 2.11293 1.94565 2.17399 2.16355 2.14088 2.28187 2.10645 1.89486 1.86101 2.28098 2.14119 2.15503 2.01335 2.11480 2.20500 2.27229 1.80590 2.13410 2.17174 1.97734 1.94700 1.94702 1.88878 1.88686 1.89651 1.89654 3.14156 0.00001 -0.00017 3.14147 -0.00005 -3.14155 -3.14150 0.00018 -3.14158 -0.00002 -0.00002 3.14154 3.14157 0.00003 0.00001 -3.14153 0.00001 3.14158 -3.14157 -0.00001 -3.14156 -0.00003 0.00003 3.14156 0.00007 3.14157 3.14153 -0.00006 3.14156 0.00000 0.00001 -3.14156 0.00006 -3.14154 -3.14156 0.00002 1.05672 -1.05554 -3.14103 -2.08479 2.08614 0.00065 -0.00114 0.00000 0.00035 -0.00057 -0.00003 0.00024 -0.00004 -0.00006 -0.00011 0.00012 -0.00006 0.00095 -0.00078 0.00006 0.00042 -0.00032 -0.00004 -0.00004 0.00010 0.00001 -0.00008 0.00007 -0.00024 0.00012 0.00012 -0.00019 -0.00004 0.00023 -0.00017 0.00007 -0.00011 0.00004 0.00012 -0.00008 -0.00004 0.00014 0.00009 -0.00022 -0.00023 -0.00004 0.00027 0.00019 -0.00036 0.00017 0.00012 0.00013 -0.00002 -0.00003 -0.00011 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00007 0.00000 0.00007 -0.00007 0.00000 0.00033 0.00078 0.00031 -0.00052 -0.00014 0.00011 -0.00052 -0.00027 -0.00002 -0.00024 -0.00025 0.00060 -0.00086 0.00015 -0.00040 0.00025 -0.00011 -0.00011 0.00001 0.00045 0.00017 -0.00061 0.00009 0.00065 -0.00075 -0.00007 0.00031 -0.00024 -0.00106 0.00078 -0.00057 -0.00021 0.00002 0.00031 -0.00032 0.00028 0.00058 -0.00086 -0.00016 -0.00001 0.00017 -0.00031 -0.00091 0.00122 0.00001 0.00000 -0.00030 -0.00001 0.00016 0.00016 0.00001 0.00000 0.00005 0.00004 0.00000 0.00001 -0.00004 -0.00004 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00120 -0.00010 0.00062 -0.00142 0.00003 0.00050 0.00012 0.00006 -0.00037 0.00040 0.00003 0.00139 -0.00176 -0.00001 0.00140 -0.00105 -0.00004 -0.00004 0.00027 -0.00002 -0.00061 0.00063 -0.00102 0.00033 0.00069 -0.00081 -0.00055 0.00136 -0.00028 -0.00004 -0.00031 0.00035 0.00047 -0.00042 -0.00005 0.00055 0.00010 -0.00065 -0.00087 -0.00014 0.00102 0.00112 -0.00122 0.00010 0.00100 0.00102 -0.00046 0.00041 -0.00104 -0.00104 0.00000 -0.00004 0.00010 0.00006 0.00007 -0.00001 -0.00003 -0.00011 0.00004 0.00007 0.00002 0.00006 0.00009 -0.00016 0.00010 -0.00014 -0.00015 -0.00007 -0.00012 -0.00004 -0.00007 0.00019 -0.00010 0.00016 -0.00006 0.00003 0.00001 0.00001 0.00007 0.00000 0.00004 -0.00003 -0.00008 -0.00008 0.00001 0.00001 0.00104 -0.00090 0.00006 0.00096 -0.00098 -0.00002 -0.00087 0.00068 0.00094 -0.00194 -0.00011 0.00061 -0.00039 -0.00021 -0.00039 0.00015 -0.00022 0.00199 -0.00262 0.00014 0.00100 -0.00080 -0.00015 -0.00016 0.00028 0.00043 -0.00045 0.00002 -0.00093 0.00098 -0.00006 -0.00088 -0.00024 0.00112 -0.00133 0.00074 -0.00088 0.00014 0.00049 -0.00012 -0.00037 0.00083 0.00068 -0.00151 -0.00103 -0.00016 0.00119 0.00081 -0.00214 0.00133 0.00101 0.00102 -0.00077 0.00040 -0.00089 -0.00088 0.00001 -0.00004 0.00015 0.00011 0.00007 0.00000 -0.00007 -0.00014 0.00003 0.00007 0.00003 0.00007 0.00009 -0.00014 0.00009 -0.00015 -0.00013 -0.00006 -0.00013 -0.00005 -0.00008 0.00017 -0.00008 0.00017 -0.00006 0.00001 0.00002 0.00002 0.00007 0.00000 0.00003 -0.00003 -0.00008 -0.00008 0.00001 0.00001 0.00104 -0.00090 0.00006 0.00097 -0.00097 -0.00001 2.37047 2.39372 2.61339 2.67985 1.92901 2.62691 2.73042 1.92381 2.65892 2.65552 1.92464 2.49433 2.73206 2.63174 2.74644 2.85655 2.09070 2.09070 2.07583 2.04590 2.13925 2.09803 1.91644 2.25388 2.11287 1.94476 2.17376 2.16467 2.13955 2.28261 2.10557 1.89500 1.86149 2.28087 2.14082 2.15586 2.01403 2.11330 2.20397 2.27213 1.80709 2.13491 2.16961 1.97867 1.94801 1.94804 1.88801 1.88727 1.89563 1.89566 3.14157 -0.00003 -0.00002 3.14157 0.00002 -3.14155 -3.14158 0.00003 -3.14155 0.00005 0.00001 -3.14158 -3.14153 -0.00011 0.00009 3.14151 -0.00012 3.14152 3.14148 -0.00006 3.14154 0.00014 -0.00005 -3.14146 0.00001 3.14159 3.14155 -0.00004 -3.14155 0.00000 0.00004 3.14159 -0.00001 3.14157 -3.14155 0.00003 1.05775 -1.05644 -3.14096 -2.08382 2.08517 0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001142 0.000218 0.004124 0.001051 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.772823e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 9 12 12 12 10 11 7 9 13 7 10 14 8 10 15 9 11 8 11 12 16 17 18 1.2549 1.2663 1.3825 1.4191 1.0208 1.3898 1.4451 1.0181 1.4072 1.4052 1.0186 1.3189 1.4471 1.3926 1.4528 1.512 1.1064 1.1064 1.0983 -DE/DX = -0.0011|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.001|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 9 7 7 10 8 8 10 9 3 3 4 5 5 7 3 3 6 1 1 4 2 2 6 9 9 9 16 16 17 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 9 13 13 10 14 14 10 15 15 11 4 8 8 7 11 11 6 12 12 4 5 5 6 8 8 16 17 18 17 18 18 117.1969 122.5957 120.2074 109.8568 129.0813 121.0619 111.4773 124.5607 123.962 122.6636 130.7416 120.6908 108.5677 106.6279 130.6908 122.6813 123.4741 115.3566 121.1692 126.3372 130.1925 103.4704 122.2749 124.4318 113.2933 111.5551 111.5563 108.2189 108.1093 108.6621 108.6635 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0004|-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 = -0.0001 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 9 9 13 13 7 7 13 13 10 10 14 14 7 7 14 14 10 10 15 15 8 8 15 15 11 11 9 9 3 3 4 4 5 5 7 7 3 3 3 6 6 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 10 10 10 10 9 9 11 11 8 8 8 8 11 11 11 11 12 12 12 12 12 4 8 4 8 6 12 6 12 3 8 3 8 1 5 1 5 7 11 7 11 1 4 1 4 3 12 2 8 5 11 5 11 2 6 2 6 16 17 18 16 17 179.9981 0.0006 -0.0098 179.9928 -0.0026 -179.9976 -179.9949 0.0101 -179.9991 -0.0014 -0.001 -180.0033 -180.0013 0.0018 0.0004 180.0036 0.0009 179.9992 180.001 -0.0006 180.0017 -0.0016 0.0015 -180.0018 0.0041 179.9988 179.9963 -0.0033 -180.0017 -0.0002 0.0003 180.0018 0.0037 180.0032 -179.9982 0.0013 60.5454 -60.478 -179.9675 -119.4497 119.5268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08979999999997 AuxInfo=1/0/N:12,9,8,7,11,10,3,6,5,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,11.1,12.1/rA:18O1O1NNNN2C3C3C3C3C3CHHHHHH/rB:;;;;;s3s4;s5s7;s3s6;s1s4s5;s2s6s8;s9;s3;s4;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.468898 0.000000 4.808086 4.120921 0.000000 2.360922 4.667972 2.534633 0.000000 2.370992 3.097954 3.610153 2.283370 0.000000 5.868495 2.311708 2.413258 4.154126 3.798419 0.000000 3.476933 3.636535 1.396076 1.405304 2.276993 2.764110 0.000000 3.490702 2.390826 2.441363 2.277786 1.418257 2.417253 1.398564 0.000000 5.848700 3.511954 1.440397 3.765525 4.159499 1.303360 2.402610 2.760578 0.000000 1.207848 4.431459 3.690152 1.457069 1.408029 4.664742 2.319233 2.309189 4.657796 0.000000 4.895518 1.205052 2.917237 3.680559 2.614935 1.444291 2.510580 1.468259 2.437435 3.746534 0.000000 7.208111 4.760557 2.463359 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3.349624 2.124593 4.201938 3.902946 2.625329 0.000000 2.717500 5.659844 2.945138 1.018148 3.207985 4.941371 2.179954 3.252678 4.314228 2.154802 4.600057 5.377125 2.915688 0.000000 2.786345 3.001217 4.490894 3.225378 1.018594 4.316553 3.225541 2.155030 4.878547 2.147362 2.944027 6.390300 5.337082 4.160522 0.000000 7.546045 5.520188 2.790677 5.222802 6.076773 3.200068 4.092587 4.755448 2.177103 6.374382 4.470326 1.106435 2.687182 5.484177 6.882266 0.000000 7.545752 5.520681 2.790210 5.222370 6.076756 3.200506 4.092287 4.755475 2.177117 6.374128 4.470666 1.106434 2.686261 5.483580 6.882371 1.791489 0.000000 8.017541 4.788390 3.387648 5.845549 6.153897 2.539486 4.516725 4.746937 2.128630 6.774375 3.986589 1.098331 3.686551 6.330991 6.797111 1.791158 1.791172 0.000000 1.8042519 0.7003121 0.5061290 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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= 3570 NPrTT= 18798 LenC2= 3356 LenP2D= 12063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.68D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -600.663010098204 -599.484382822575 1.178627275629 -600.334170590456 -0.849787767881 -600.915374925032 -0.581204334576 -600.928159841107 -0.012784916075 -600.974969653663 -0.046809812555 -600.978877285062 -0.003907631399 -600.979154622053 -0.000277336991 -600.979175993584 -0.000021371531 -600.979181612503 -0.000005618919 -600.979251270882 -0.000069658379 -600.979250659068 0.000000611814 -600.979251547994 -0.000000888926 -600.979251556551 -0.000000008557 -600.979251581982 -0.000000025432 -600.979251587930 -0.000000005947 -600.979251588056 -0.000000000127 -600.979251588083 -0.000000000027 -600.979251588096 -0.000000000013 -600.979251588 19 5.987085091951e+02 -2.758739661645e+03 8.819449661605e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.56504293e-01 -2.95312567e+00 1.64323048e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 -0.069184331 -0.005422554 0.000109164 -0.005108024 0.087418513 -0.000501348 -0.006234626 0.021840906 -0.000098377 0.021296236 0.027247832 -0.000184810 0.019497788 -0.021854715 0.000095065 0.006626723 0.005909417 -0.000045226 -0.002312706 -0.002121543 0.000006389 0.005189520 0.000606075 -0.000009082 -0.015498996 -0.014753112 0.000103155 0.049152379 0.000138031 -0.000050083 -0.003856742 -0.085435469 0.000500319 0.021032112 0.002772187 -0.000055086 0.003787400 -0.005610993 0.000018318 -0.007388796 -0.007571619 0.000054243 -0.005787633 0.005562670 -0.000020631 -0.001753586 -0.003883653 -0.002602355 -0.001747762 -0.003862941 0.002662039 -0.007708957 -0.000979033 0.000018307 0.087418513 0.022001998 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -600.990169297724 -600.990202793792 -0.000033496068 -600.990181074236 0.000021719557 -600.990228832345 -0.000047758109 -600.990230915110 -0.000002082766 -600.990300873644 -0.000069958534 -600.990300571374 0.000000302270 -600.990301017911 -0.000000446538 -600.990301059088 -0.000000041177 -600.990301078059 -0.000000018970 -600.990301079560 -0.000000001502 -600.990301079616 -0.000000000056 -600.990301079624 -0.000000000008 -600.990301079627 -0.000000000003 -600.990301080 14 5.984019381664e+02 -2.754331398969e+03 8.798523392048e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 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 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 -18.755431 -18.733916 -14.097788 -14.083556 -14.065896 -14.008780 -10.052880 -10.026701 -10.017387 -10.006353 -9.968691 -9.926680 -1.001064 -0.960800 -0.935400 -0.922766 -0.861463 -0.835171 -0.744963 -0.687601 -0.631674 -0.625200 -0.595448 -0.574899 -0.531139 -0.490184 -0.484600 -0.458386 -0.449861 -0.421504 -0.411928 -0.381457 -0.377079 -0.375981 -0.357436 -0.347966 -0.309883 -0.293869 -0.252085 -0.245877 -0.230669 -0.201757 -0.194653 -0.074810 -0.057087 -0.011678 0.002902 0.023578 0.071329 0.073816 0.074822 0.078805 0.111287 0.125900 0.126424 0.143203 0.157568 0.164989 0.169242 0.197494 0.210483 0.218462 0.233805 0.240487 0.245688 0.252850 0.277375 0.292989 0.299335 0.301362 0.315556 0.325368 0.332284 0.346494 0.367941 0.376569 0.399964 0.407082 0.419602 0.449551 0.474035 0.492579 0.506927 0.523674 0.540398 0.545005 0.559777 0.565026 0.585359 0.646864 0.667960 0.719405 0.722610 0.740960 0.762341 0.765441 0.789086 0.800568 0.804489 0.808917 0.827520 0.842865 0.872459 0.905566 0.924071 0.942536 0.990341 1.027611 1.034559 1.044880 1.093306 1.124395 1.154179 1.235576 1.328047 1.352062 1.388785 1.470500 1.627146 1.712589 22.310419 22.380680 22.429866 22.531251 22.596866 22.641831 31.410522 31.436030 31.499082 31.510317 41.523148 41.570666 29.117825 29.117523 22.044826 22.044686 22.044487 22.045212 15.959082 15.954783 15.958297 15.956953 15.953128 15.955150 2.011990 2.157470 2.519950 2.211925 2.118633 2.146162 1.750075 1.678256 1.612646 1.759156 1.750690 1.680291 1.764279 1.692844 1.687345 1.152874 1.758396 1.118417 1.522903 1.632002 1.286605 2.001208 1.486835 2.372717 1.627191 1.774761 1.954580 2.306752 2.166844 2.322957 2.022261 2.043975 1.945734 2.373086 1.314750 1.522705 1.541642 2.320924 2.074073 1.263759 1.556001 1.277692 1.596857 2.217348 1.146088 1.924657 1.943239 2.224257 1.476583 1.167843 1.618394 1.202198 1.400804 1.726828 1.216401 1.745829 2.242718 1.848240 2.447665 1.389185 2.222585 1.855464 2.801531 1.360365 2.992198 2.490363 1.496324 2.216567 3.366926 2.231902 2.085549 3.345432 2.012575 2.829840 2.765786 2.120141 2.308982 2.350380 2.175228 2.507801 2.358072 2.850297 2.551250 2.647209 2.784662 2.988912 2.581745 2.835786 2.693850 2.868445 2.897796 2.893152 2.815179 2.684589 2.718466 2.597631 2.536798 2.957736 2.684321 2.854299 2.462450 2.573166 3.909073 3.565325 3.967730 4.127951 5.108118 5.203627 57.403231 57.403829 57.402398 57.401480 57.386486 57.392504 80.073504 80.072688 80.074642 80.070400 105.846526 105.843058 5.984019381664D+02 PT456.700S Thu Jan 4 11:55:22 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N N N C C C C C C H H H H H H -0.188913 -0.182136 -0.406555 -0.466331 -0.425345 -0.005738 0.304636 0.091297 0.185224 0.131466 -0.013864 -0.787238 0.318648 0.331657 0.352746 0.237220 0.237144 0.286082 0.00000 -14.00878 -10.05288 -10.02670 -10.01739 -10.00635 -9.96869 -9.92668 -1.00106 -0.96080 -0.93540 -0.92277 -0.86146 -0.83517 -0.74496 -0.68760 -0.63167 -0.62520 -0.59545 -0.57490 -0.53114 -0.49018 -0.48460 -0.45839 -0.44986 -0.42150 -0.41193 -0.38146 -0.37708 -0.37598 -0.35744 -0.34797 -0.30988 -0.29387 -0.25208 -0.24588 -0.23067 -0.20176 -0.19465 -0.07481 -0.05709 -0.01168 0.00290 0.02358 0.07133 0.07382 0.07482 0.07881 0.11129 0.12590 0.12642 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121 122 123 124 125 126 127 128 129 130 131 132 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 -18.75543 -18.73392 -14.09779 -14.08356 -14.06590 -14.00878 -10.05288 -10.02670 -10.01739 -10.00635 -9.96869 -9.92668 -1.00106 -0.96080 -0.93540 -0.92277 -0.86146 -0.83517 -0.74496 -0.68760 -0.63167 -0.62520 -0.59545 -0.57490 -0.53114 -0.49018 -0.48460 -0.45839 -0.44986 -0.42150 -0.41193 -0.38146 -0.37708 -0.37598 -0.35744 -0.34797 -0.30988 -0.29387 -0.25208 -0.24588 -0.23067 -0.20176 -0.19465 -0.07481 -0.05709 -0.01168 0.00290 0.02358 0.07133 0.07382 0.07482 0.07881 0.11129 0.12590 0.12642 0.14320 0.15757 0.16499 0.16924 0.19749 0.21048 0.21846 0.23381 0.24049 0.24569 0.25285 0.27737 0.29299 0.29934 0.30136 0.31556 0.32537 0.33228 0.34649 0.36794 0.37657 0.39996 0.40708 0.41960 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2S 17 H 1S 2S 18 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13253 0.85918 0.97669 0.84384 1.01661 1.27897 1.08412 0.21465 0.42508 0.39448 1.13254 0.85915 0.97593 0.86354 1.31895 1.03414 1.01345 0.44447 0.21673 0.37451 1.15911 0.83118 0.82655 0.72020 0.96953 0.99393 1.16920 0.07043 0.18526 0.45983 1.15912 0.83115 0.82363 0.73533 0.95015 0.99555 1.17915 0.08671 0.21216 0.47370 1.15910 0.83116 0.82313 0.74063 0.96111 1.00051 1.16885 0.08710 0.17898 0.45800 1.15978 0.83029 0.89034 0.73251 1.08974 0.96981 0.86543 0.22985 -0.06198 0.29750 1.17420 0.81425 0.76019 0.18863 0.81482 0.92242 0.87294 -0.10529 0.05651 0.19370 1.17421 0.81418 0.75338 0.34434 0.83764 0.90372 0.89304 -0.03699 -0.01700 0.22681 1.17450 0.81422 0.78149 0.28826 0.85967 0.87960 0.77721 -0.00761 0.06948 0.19692 1.17444 0.81435 0.78228 0.14228 0.86976 0.81763 0.81297 0.06445 0.23245 0.16325 1.17446 0.81408 0.78487 0.24349 0.86511 0.87575 0.77231 0.23302 0.06315 0.18569 1.17417 0.81432 0.72449 0.72240 0.88085 0.93582 0.92748 0.16745 0.23484 0.18755 0.48995 0.18393 0.48435 0.17820 0.47942 0.16382 0.50519 0.26083 0.50520 0.26090 0.50325 0.20711 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N N N C C C C C C H H H H H H -0.226145 -0.233406 -0.385200 -0.446663 -0.408576 -0.003275 0.307642 0.106670 0.166260 0.126141 -0.011941 -0.769360 0.326118 0.337453 0.356762 0.233972 0.233902 0.289645 0.00000 8.63506905e-01 -3.18112870e+00 1.76330254e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1948 -8.0856 0.0448 8.3783 -83.1793 -65.4728 -69.2913 -14.6182 0.1020 0.0038 -10.5315 7.1750 3.3565 -14.6182 0.1020 0.0038 87.4306 -62.5151 0.1601 -28.0733 -9.5316 0.0133 -3.2598 2.7544 0.5009 0.1768 -2168.0531 -740.2659 -72.8013 -84.8617 1.9863 -25.9051 2.0939 1.0828 1.8978 -395.0407 -320.8768 -132.9897 0.5743 0.5792 4.5405 0 -600.9903011 5.182E-9 4.413E-4 -7.8299271,5.334463,2.495464,-10.8682435,0.0758708,0.0028498 C01 [X(C6H6N4O2)] 0.8635069 -3.1811287 0.017633 @ 0.001144938 0.000035558 0.000000425 -0.000229190 -0.000011459 -0.000000159 0.000926944 0.000213401 0.000004511 -0.000448693 -0.000451568 0.000006120 -0.000167523 0.000364059 0.000001307 -0.000475229 0.001395695 -0.000005771 -0.000178241 0.000213192 -0.000002677 -0.000590872 -0.000152328 -0.000001619 -0.000389515 -0.001436827 0.000004247 -0.000727036 -0.000097541 -0.000006924 0.001318598 -0.000318403 -0.000000098 -0.000613668 -0.000012417 0.000003587 -0.000082645 0.000023208 -0.000002845 0.000013862 0.000057278 0.000000797 0.000150212 -0.000005567 0.000001596 0.000121763 0.000074837 0.000012309 0.000121569 0.000074093 -0.000014192 0.000104725 0.000034789 -0.000000614 160.08979999999997 AuxInfo=1/0/N:12,9,8,7,11,10,3,6,5,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,11.1,12.1/rA:18O1O1NNNN2C3C3C3C3C3CHHHHHH/rB:;;;;;s3s4;s5s7;s3s6;s1s4s5;s2s6s8;s9;s3;s4;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000230381 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H6N4O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.08979999999997 0 1 AuxInfo=1/0/N:12,9,8,7,11,10,3,6,5,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,11.1,12.1/rA:18O1O1NNNN2C3C3C3C3C3CHHHHHH/rB:;;;;;s3s4;s5s7;s3s6;s1s4s5;s2s6s8;s9;s3;s4;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2619.inp" -scrdir="/scratch/" chk=000230381-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 000230381 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 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 (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| 0.001432 0.000439 0.004753 0.001856 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.386283e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 675.0868195435 132 312 132 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08979999999997 AuxInfo=1/0/N:12,9,8,7,11,10,3,6,5,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,11.1,12.1/rA:18O1O1NNNN2C3C3C3C3C3CHHHHHH/rB:;;;;;s3s4;s5s7;s3s6;s1s4s5;s2s6s8;s9;s3;s4;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.497001 0.000000 4.849904 4.149058 0.000000 2.410791 4.663357 2.520025 0.000000 2.413510 3.086421 3.562565 2.238024 0.000000 5.935994 2.378008 2.412088 4.154556 3.794797 0.000000 3.528795 3.666654 1.382453 1.389777 2.245254 2.781460 0.000000 3.549420 2.407249 2.411575 2.259049 1.407243 2.422323 1.392580 0.000000 5.890539 3.576988 1.419145 3.740689 4.127004 1.318894 2.391344 2.742616 0.000000 1.254859 4.435096 3.679150 1.445083 1.405159 4.686977 2.320365 2.324388 4.650733 0.000000 4.936505 1.266345 2.882867 3.649001 2.599411 1.447129 2.496973 1.452826 2.427722 3.746314 0.000000 7.272844 4.845613 2.477530 4.993470 5.629588 2.467805 3.744492 4.253150 1.512047 6.058232 3.823504 0.000000 5.256762 5.168846 1.020844 2.845971 4.359975 3.317602 2.115141 3.349624 2.124593 4.201938 3.902947 2.625330 0.000000 2.717500 5.659844 2.945138 1.018147 3.207985 4.941371 2.179953 3.252677 4.314227 2.154802 4.600057 5.377125 2.915687 0.000000 2.786345 3.001217 4.490894 3.225378 1.018594 4.316553 3.225541 2.155030 4.878547 2.147362 2.944027 6.390300 5.337083 4.160522 0.000000 7.546044 5.520188 2.790677 5.222802 6.076773 3.200068 4.092587 4.755447 2.177103 6.374381 4.470325 1.106435 2.687182 5.484176 6.882266 0.000000 7.545752 5.520681 2.790211 5.222371 6.076756 3.200506 4.092288 4.755476 2.177117 6.374128 4.470666 1.106434 2.686261 5.483581 6.882372 1.791490 0.000000 8.017541 4.788390 3.387649 5.845550 6.153897 2.539487 4.516726 4.746938 2.128631 6.774375 3.986590 1.098331 3.686552 6.330991 6.797111 1.791158 1.791172 0.000000 C6H6N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08979999999997 AuxInfo=1/0/N:12,9,8,7,11,10,3,6,5,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,11.1,12.1/rA:18O1O1NNNN2C3C3C3C3C3CHHHHHH/rB:;;;;;s3s4;s5s7;s3s6;s1s4s5;s2s6s8;s9;s3;s4;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 1.8042517 0.7003122 0.5061290 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= 3570 NPrTT= 18798 LenC2= 3356 LenP2D= 12063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.68D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -600.662612081323 -600.514833231447 0.147778849876 -600.696862809800 -0.182029578353 -597.795092176398 2.901770633402 -600.675444953108 -2.880352776710 -600.927308790993 -0.251863837884 -600.974562765604 -0.047253974612 -600.988429489906 -0.013866724301 -600.990121690886 -0.001692200981 -600.990202671157 -0.000080980270 -600.990247875168 -0.000045204011 -600.990249778452 -0.000001903285 -600.990297835710 -0.000048057258 -600.990295778469 0.000002057241 -600.990298147137 -0.000002368668 -600.990298154973 -0.000000007836 -600.990298195160 -0.000000040188 -600.990298196894 -0.000000001733 -600.990298197392 -0.000000000498 -600.990298197440 -0.000000000048 -600.990298197445 -0.000000000005 -600.990298197 21 5.984019888026e+02 -2.754331560117e+03 8.798524535735e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 939524096 MDV= 900920408 LenX= 900920408 LenY= 900902543 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= 8778 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712822. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.71D-15 1.75D-09 XBig12= 3.69D+02 1.08D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.71D-15 1.75D-09 XBig12= 1.84D+02 2.05D+00. 54 vectors produced by pass 2 Test12= 6.71D-15 1.75D-09 XBig12= 1.07D+00 1.18D-01. 54 vectors produced by pass 3 Test12= 6.71D-15 1.75D-09 XBig12= 9.57D-04 3.44D-03. 44 vectors produced by pass 4 Test12= 6.71D-15 1.75D-09 XBig12= 4.13D-07 7.90D-05. 13 vectors produced by pass 5 Test12= 6.71D-15 1.75D-09 XBig12= 2.91D-11 7.03D-07. 2 vectors produced by pass 6 Test12= 6.71D-15 1.75D-09 XBig12= 3.32D-15 9.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 275 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.070 -1.954 113.952 -0.001 0.000 44.583 257.510 -24.350 301.850 -0.001 0.001 67.304 (Enter /mnt/data/applications/G09/g09/l716.exe) PT546.100S Thu Jan 4 11:57:47 2018 -18.75543 -18.73391 -14.09779 -14.08355 -14.06589 -14.00878 -10.05288 -10.02670 -10.01738 -10.00635 -9.96869 -9.92668 -1.00106 -0.96080 -0.93540 -0.92276 -0.86146 -0.83517 -0.74496 -0.68760 -0.63167 -0.62520 -0.59545 -0.57490 -0.53114 -0.49018 -0.48460 -0.45838 -0.44986 -0.42150 -0.41193 -0.38146 -0.37708 -0.37598 -0.35744 -0.34797 -0.30988 -0.29387 -0.25208 -0.24587 -0.23067 -0.20176 -0.19465 -0.07481 -0.05709 -0.01168 0.00290 0.02358 0.07133 0.07382 0.07482 0.07881 0.11129 0.12590 0.12643 0.14321 0.15757 0.16500 0.16925 0.19750 0.21050 0.21846 0.23381 0.24049 0.24569 0.25286 0.27737 0.29299 0.29933 0.30137 0.31557 0.32538 0.33228 0.34650 0.36794 0.37657 0.39997 0.40709 0.41961 0.44956 0.47404 0.49259 0.50692 0.52368 0.54040 0.54501 0.55978 0.56502 0.58536 0.64686 0.66795 0.71941 0.72260 0.74097 0.76235 0.76543 0.78908 0.80057 0.80449 0.80893 0.82753 0.84286 0.87246 0.90558 0.92404 0.94251 0.99034 1.02762 1.03456 1.04487 1.09330 1.12438 1.15418 1.23557 1.32806 1.35206 1.38880 1.47051 1.62716 1.71257 22.31042 22.38068 22.42987 22.53125 22.59687 22.64183 31.41052 31.43603 31.49908 31.51032 41.52315 41.57067 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N N N C C C C C C H H H H H H -0.226168 -0.233403 -0.385220 -0.446683 -0.408545 -0.003259 0.307693 0.106611 0.166276 0.126171 -0.011943 -0.769376 0.326116 0.337455 0.356749 0.233975 0.233905 0.289647 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N N N C C C C C C -0.226168 -0.233403 -0.059105 -0.109228 -0.051797 -0.003259 0.307693 0.106611 0.166276 0.126171 -0.011943 -0.011849 0.00000 -9.92309794e-01 -3.14336013e+00 -3.12017521e-05 1.41070229e+02 -1.95428137e+00 1.13952203e+02 -9.34853931e-04 -1.61961526e-06 4.45834718e+01 -8.4432 -0.0008 -0.0007 -0.0006 5.9641 8.2251 71.1775 94.8861 130.6850 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 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 71.1092 94.8859 130.6817 205.6285 217.7544 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