Gaussian 09 GINC-KIMIK2033 CBGUSER 000017987 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 165.53999999999996 0 1 AuxInfo=1/0/N:9,10,11,7,8,1,2,3,6,5,4/E:(1,2)(4,5)(7,8)(9,10)/CRV:3.3,4.3,5.3,9.2,10.2,11.2/rA:19ClNNN2N2N2C3C3CCC3HHHHHHHH/rB:;;;;;s2s4s6;s3s4s5;s2;s3;s1s5s6;s2;s3;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18277.inp" -scrdir="/scratch/" chk=000017987.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000017987 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 2 2 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 3 3 3 4 4 5 5 6 6 9 9 9 10 10 10 11 7 9 12 8 10 13 7 8 8 11 7 11 14 15 16 17 18 19 1.7079 1.4117 1.4294 1.0131 1.4118 1.4294 1.0131 1.343 1.3427 1.3428 1.3427 1.3428 1.3428 1.0949 1.0949 1.0944 1.0948 1.0949 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 8 8 10 7 8 7 2 2 4 3 3 4 2 2 2 14 14 15 3 3 3 17 17 18 1 1 5 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 9 12 12 10 13 13 8 11 11 4 6 6 4 5 5 14 15 16 15 16 16 17 18 19 18 19 19 5 6 6 122.8546 117.0253 120.1199 122.8408 117.0304 120.1287 113.3654 113.3704 113.3685 116.7221 116.6493 126.6285 116.7301 116.6378 126.632 111.2656 111.259 109.8332 109.015 107.6625 107.6716 111.2617 111.2676 109.8306 109.0171 107.6697 107.6598 116.6728 116.6919 126.6352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 12 12 7 7 7 12 12 12 10 10 13 13 8 8 8 13 13 13 8 8 7 7 11 11 8 8 11 11 7 7 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 7 7 8 8 8 8 11 11 7 7 11 11 4 6 4 6 14 15 16 14 15 16 4 5 4 5 17 18 19 17 18 19 2 6 3 5 3 4 1 6 2 4 1 5 -0.0904 179.9177 -179.9888 0.0194 60.9086 -60.8653 -179.9819 -119.1961 119.03 -0.0866 -0.0851 179.9291 -179.9871 0.0271 60.9042 -60.8758 -179.9815 -119.1967 119.0233 -0.0824 -179.9924 -0.0015 -179.9914 -0.0073 179.997 0.0128 -179.8904 -0.0108 179.9941 0.0031 179.8832 0.0036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 114 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 19 19 19 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= 3741 NPrTT= 18782 LenC2= 3490 LenP2D= 12056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.04D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01302 0.01303 0.01390 0.01391 0.01536 0.01540 0.02047 0.02074 0.02448 0.02449 0.02449 0.06591 0.07420 0.07581 0.07769 0.07772 0.11136 0.15504 0.16000 0.16000 0.16000 0.16000 0.16008 0.16160 0.16837 0.21938 0.22000 0.25000 0.25000 0.25000 0.25251 0.25751 0.29119 0.34203 0.34249 0.34254 0.34260 0.34305 0.35080 0.38463 0.41073 0.43727 0.44408 0.45459 0.45526 0.50889 0.51857 0.56572 0.56593 0.57160 0.60245 RFO step: Lambda=-3.24048938D-06. 1 2 3 0.00111401 0.00000327 0.00000000 0.00000334 0.00000193 0.00000193 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 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 3.44678 2.57965 2.76933 1.92820 2.57965 2.76932 1.92820 2.58878 2.58878 2.63015 2.53980 2.63015 2.53980 2.08718 2.08721 2.08196 2.08718 2.08721 2.08196 2.15490 2.01553 2.11275 2.15490 2.01553 2.11275 1.99763 1.97493 1.97493 2.07537 2.02195 2.18587 2.07537 2.02195 2.18587 1.93855 1.93867 1.89840 1.87806 1.90485 1.90483 1.93860 1.93863 1.89840 1.87806 1.90484 1.90483 2.01801 2.01802 2.24714 -0.00017 3.14088 3.14158 -0.00056 1.04416 -1.04547 3.14091 -2.09760 2.09596 -0.00085 0.00005 -3.14100 -3.14149 0.00065 1.04406 -1.04557 3.14084 -2.09759 2.09596 -0.00081 -3.14110 0.00109 3.14111 -0.00108 3.14020 -0.00081 3.13694 0.00321 -3.14022 0.00079 -3.13693 -0.00320 -0.00047 -0.00007 -0.00006 0.00003 -0.00007 -0.00006 0.00003 0.00017 0.00017 -0.00013 0.00027 -0.00013 0.00027 0.00009 0.00009 0.00019 0.00009 0.00009 0.00018 0.00004 -0.00009 0.00005 0.00004 -0.00009 0.00005 0.00011 0.00020 0.00020 0.00007 0.00004 -0.00010 0.00007 0.00004 -0.00010 0.00003 0.00001 0.00009 -0.00003 -0.00005 -0.00005 0.00001 0.00003 0.00009 -0.00003 -0.00004 -0.00005 0.00015 0.00015 -0.00029 0.00000 0.00003 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00004 -0.00007 0.00004 0.00007 0.00009 0.00006 0.00032 -0.00022 -0.00009 -0.00006 -0.00032 0.00022 -0.00330 -0.00023 0.00019 0.00015 -0.00023 0.00019 0.00015 0.00115 0.00115 -0.00009 0.00045 -0.00011 0.00045 0.00018 0.00017 0.00011 0.00018 0.00017 0.00011 0.00034 -0.00053 0.00019 0.00034 -0.00054 0.00019 -0.00080 0.00066 0.00066 -0.00027 0.00006 0.00021 -0.00026 0.00006 0.00021 -0.00018 -0.00022 0.00013 -0.00041 0.00035 0.00036 -0.00023 -0.00018 0.00013 -0.00041 0.00035 0.00036 0.00046 0.00046 -0.00093 0.00004 0.00052 0.00010 0.00057 -0.00036 0.00043 0.00004 -0.00041 0.00038 -0.00001 -0.00017 -0.00060 -0.00003 -0.00046 -0.00030 0.00049 0.00008 -0.00044 0.00035 -0.00007 -0.00045 -0.00097 0.00050 0.00098 0.00120 0.00074 0.00425 -0.00294 -0.00126 -0.00075 -0.00425 0.00294 -0.00070 0.00034 -0.00056 -0.00009 0.00035 -0.00055 -0.00009 -0.00063 -0.00063 -0.00076 0.00031 -0.00076 0.00031 0.00006 0.00006 0.00036 0.00005 0.00006 0.00036 -0.00019 0.00001 0.00018 -0.00020 0.00001 0.00018 0.00063 0.00042 0.00041 0.00019 0.00014 -0.00033 0.00019 0.00014 -0.00033 0.00033 0.00032 0.00045 0.00013 -0.00063 -0.00064 0.00032 0.00033 0.00045 0.00013 -0.00063 -0.00064 0.00040 0.00040 -0.00080 -0.00001 0.00013 -0.00004 0.00010 0.00027 -0.00033 -0.00003 0.00030 -0.00029 0.00001 0.00006 -0.00012 0.00005 -0.00012 0.00028 -0.00031 -0.00001 0.00029 -0.00030 0.00000 0.00002 -0.00013 -0.00007 0.00013 0.00020 0.00001 0.00028 -0.00018 -0.00015 0.00000 -0.00029 0.00018 -0.00400 0.00011 -0.00036 0.00006 0.00012 -0.00036 0.00006 0.00052 0.00052 -0.00086 0.00076 -0.00086 0.00076 0.00023 0.00023 0.00047 0.00023 0.00023 0.00047 0.00015 -0.00052 0.00038 0.00015 -0.00052 0.00038 -0.00017 0.00107 0.00107 -0.00008 0.00020 -0.00012 -0.00007 0.00019 -0.00012 0.00015 0.00010 0.00058 -0.00028 -0.00029 -0.00028 0.00009 0.00015 0.00058 -0.00028 -0.00028 -0.00029 0.00088 0.00087 -0.00173 0.00004 0.00065 0.00005 0.00067 -0.00009 0.00010 0.00002 -0.00011 0.00009 0.00000 -0.00011 -0.00071 0.00002 -0.00059 -0.00002 0.00018 0.00006 -0.00015 0.00004 -0.00007 -0.00043 -0.00110 0.00044 0.00110 0.00140 0.00075 0.00454 -0.00312 -0.00141 -0.00075 -0.00454 0.00312 3.44278 2.57977 2.76896 1.92826 2.57977 2.76896 1.92826 2.58930 2.58930 2.62930 2.54056 2.62929 2.54056 2.08741 2.08744 2.08243 2.08741 2.08744 2.08243 2.15505 2.01501 2.11313 2.15505 2.01501 2.11313 1.99745 1.97601 1.97601 2.07529 2.02215 2.18575 2.07529 2.02215 2.18575 1.93870 1.93878 1.89898 1.87778 1.90456 1.90455 1.93870 1.93878 1.89898 1.87778 1.90456 1.90454 2.01888 2.01889 2.24541 -0.00013 3.14153 -3.14155 0.00011 1.04406 -1.04537 3.14093 -2.09771 2.09604 -0.00085 -0.00006 3.14148 -3.14147 0.00006 1.04404 -1.04540 3.14090 -2.09774 2.09601 -0.00088 -3.14153 -0.00001 3.14155 0.00002 -3.14159 -0.00006 3.14148 0.00010 3.14156 0.00004 -3.14147 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000473 0.000123 0.006152 0.001114 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.762653e-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 2 2 3 3 3 4 4 5 5 6 6 9 9 9 10 10 10 11 7 9 12 8 10 13 7 8 8 11 7 11 14 15 16 17 18 19 1.824 1.3651 1.4655 1.0204 1.3651 1.4655 1.0204 1.3699 1.3699 1.3918 1.344 1.3918 1.344 1.1045 1.1045 1.1017 1.1045 1.1045 1.1017 -DE/DX = -0.0005|-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 = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002 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 7 7 9 8 8 10 7 8 7 2 2 4 3 3 4 2 2 2 14 14 15 3 3 3 17 17 18 1 1 5 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 9 12 12 10 13 13 8 11 11 4 6 6 4 5 5 14 15 16 15 16 16 17 18 19 18 19 19 5 6 6 123.4667 115.4816 121.0517 123.4667 115.4815 121.0517 114.4556 113.1554 113.1554 118.9097 115.8494 125.2409 118.9097 115.8494 125.2409 111.071 111.0778 108.7702 107.6051 109.1397 109.1385 111.0738 111.0753 108.7702 107.6051 109.1394 109.1386 115.6232 115.6239 128.7515 -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 = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-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|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003 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 9 9 12 12 7 7 7 12 12 12 10 10 13 13 8 8 8 13 13 13 8 8 7 7 11 11 8 8 11 11 7 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 7 7 8 8 8 8 11 11 7 7 11 4 6 4 6 14 15 16 14 15 16 4 5 4 5 17 18 19 17 18 19 2 6 3 5 3 4 1 6 2 4 1 -0.0095 179.9591 -180.0006 -0.032 59.8257 -59.9012 179.9609 -120.1837 120.0894 -0.0485 0.0029 180.0342 -179.994 0.0373 59.8202 -59.9069 179.9567 -120.1831 120.0899 -0.0466 -179.972 0.0626 179.9725 -0.062 -180.08 -0.0465 179.7334 0.1842 180.0789 0.0452 -179.7328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.53999999999996 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-0.0001 -0.0099 -71.0585 0.0282 -0.0364 -49.6784 -0.0132 -0.0036 -15.8809 0.0015 -0.0083 0.0112 -1727.6645 -916.1720 -84.3877 0.1006 -0.0361 0.1481 0.0220 -0.0990 0.0039 -463.2134 -303.0015 -226.1178 -0.0125 -0.0350 0.0164 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.53999999999996 AuxInfo=1/0/N:9,10,11,7,8,1,2,3,6,5,4/E:(1,2)(4,5)(7,8)(9,10)/CRV:3.3,4.3,5.3,9.2,10.2,11.2/rA:19ClNNN2N2N2C3C3CCC3HHHHHHHH/rB:;;;;;s2s4s6;s3s4s5;s2;s3;s1s5s6;s2;s3;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.028126 0.000000 5.028114 4.707201 0.000000 4.537246 2.355476 2.355476 0.000000 2.693213 4.106825 2.336113 2.452389 0.000000 2.693221 2.336115 4.106823 2.452389 2.423643 0.000000 3.966638 1.365094 3.564779 1.369921 2.742372 1.391818 0.000000 3.966631 3.564781 1.365093 1.369923 1.391816 2.742371 2.303741 0.000000 6.404609 1.465465 5.054050 2.835587 5.089277 3.722190 2.493477 4.203278 0.000000 6.404598 5.054049 1.465464 2.835585 3.722187 5.089275 4.203274 2.493475 4.970222 0.000000 1.823957 3.521400 3.521398 2.713300 1.344005 1.344005 2.283561 2.283560 4.776289 4.776286 0.000000 4.984346 1.020359 5.563322 3.252463 4.617590 2.433594 2.025614 4.329090 2.175156 6.025939 3.763011 0.000000 4.984331 5.563322 1.020359 3.252464 2.433591 4.617588 4.329089 2.025612 6.025941 2.175156 3.763008 6.353971 0.000000 6.712868 2.128692 4.837614 2.842527 5.163443 4.116405 2.831815 4.153899 1.104490 4.598401 5.025502 2.904989 5.823391 0.000000 6.714358 2.128786 4.839413 2.843714 5.164301 4.116410 2.832400 4.155302 1.104502 4.600407 5.025210 2.904634 5.825213 1.782626 0.000000 7.114616 2.097716 6.154395 3.909574 6.070126 4.428344 3.373390 5.269086 1.101724 6.046526 5.609383 2.352361 7.121874 1.797674 1.797670 0.000000 6.713947 4.838101 2.128726 2.842572 4.116073 5.163407 4.154172 2.831823 4.598927 1.104490 5.024627 5.823935 2.905017 4.387538 4.011295 5.634876 0.000000 6.713265 4.838926 2.128753 2.843671 4.116740 5.164337 4.155027 2.832394 4.599883 1.104502 5.026085 5.824670 2.904607 4.010323 4.390695 5.635486 1.782626 0.000000 7.114605 6.154395 2.097716 3.909574 4.428342 6.070125 5.269084 3.373389 6.046528 1.101725 5.609380 7.121874 2.352361 5.634264 5.636098 7.111693 1.797672 1.797673 0.000000 1.1444958 0.7095724 0.4404567 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= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3741 NPrTT= 18782 LenC2= 3478 LenP2D= 11981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.21D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 130 130 130 130 130 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -928.239431302025 -928.247131647475 -0.007700345450 -928.450784141036 -0.203652493561 -928.449715469877 0.001068671158 -928.463027696463 -0.013312226585 -928.464566466529 -0.001538770066 -928.464616460579 -0.000049994050 -928.464622786413 -0.000006325834 -928.464558630731 0.000064155682 -928.464558455516 0.000000175215 -928.464558853000 -0.000000397484 -928.464558990142 -0.000000137141 -928.464558994962 -0.000000004820 -928.464558995805 -0.000000000843 -928.464558995921 -0.000000000116 -928.464558995912 0.000000000009 -928.464558995916 -0.000000000005 -928.464558996 17 9.257451343878e+02 -3.563900556695e+03 1.020608198974e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 939524096 MDV= 898539498 LenX= 898539498 LenY= 898521101 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.70660031e+00 -1.71999419e-04 2.41455067e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 0.047400153 -0.000036145 -0.000010845 0.033573494 0.026535668 -0.000010591 0.033530692 -0.026670739 -0.000029401 -0.018477715 -0.000150519 0.000023227 0.026716379 0.007898468 -0.000050494 0.026758005 -0.007902136 -0.000052021 -0.043453964 -0.055383390 -0.000067833 -0.043309862 0.055655872 0.000029672 -0.015279591 -0.002411743 0.000039636 -0.015261720 0.002524450 -0.000046098 -0.026731657 0.000018648 0.000140232 0.006989978 -0.001982202 -0.000003687 0.006992009 0.001978144 -0.000001710 -0.004812117 0.005010652 -0.003741917 -0.004806530 0.004976943 0.003734077 -0.000111903 -0.006310490 0.000002323 -0.004829192 -0.005008483 0.003762714 -0.004796108 -0.004985453 -0.003731993 -0.000090351 0.006242455 0.000014707 0.055655872 0.018431799 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -928.479450299283 -928.479496691209 -0.000046391927 -928.479494090605 0.000002600605 -928.479497815366 -0.000003724761 -928.479497844542 -0.000000029176 -928.479497871176 -0.000000026634 -928.479497871845 -0.000000000669 -928.479497871924 -0.000000000079 -928.479497871927 -0.000000000003 -928.479497871916 0.000000000010 -928.479497872 10 9.251334798411e+02 -3.541534037868e+03 1.009899263275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 939524096 MDV= 898539498 LenX= 898539498 LenY= 898521101 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= 9045 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 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 -100.692145 -14.039371 -14.039370 -14.005791 -14.005789 -14.004160 -10.018100 -10.018015 -10.018004 -9.939320 -9.939315 -9.171198 -6.997064 -6.983757 -6.982308 -0.960725 -0.896572 -0.873015 -0.821534 -0.807212 -0.752049 -0.664951 -0.663724 -0.602297 -0.569534 -0.525119 -0.520390 -0.451338 -0.442399 -0.431269 -0.423134 -0.405900 -0.385677 -0.384882 -0.365884 -0.363126 -0.324099 -0.322804 -0.315714 -0.260286 -0.249973 -0.221400 -0.221017 -0.219943 -0.209377 -0.057340 -0.047812 -0.004718 0.053541 0.061568 0.070315 0.085277 0.091313 0.115201 0.116958 0.161135 0.163517 0.169137 0.174364 0.174881 0.196756 0.198940 0.210651 0.234066 0.246387 0.254618 0.261138 0.263013 0.290696 0.305305 0.306518 0.315385 0.325034 0.340985 0.361100 0.364283 0.366596 0.400613 0.419999 0.432465 0.475913 0.502874 0.522866 0.538540 0.549159 0.568404 0.587666 0.591999 0.594777 0.615940 0.643077 0.676801 0.690447 0.702419 0.713556 0.715960 0.755983 0.793466 0.795297 0.797586 0.850665 0.854268 0.883544 0.894581 0.990524 1.031665 1.047462 1.048026 1.059390 1.064778 1.095371 1.150875 1.198016 1.219882 1.319402 1.345237 1.400871 1.474411 1.476810 5.887330 5.909248 5.917910 8.826182 22.378630 22.439459 22.441985 22.527835 22.540099 31.455780 31.466294 31.500702 31.538182 31.539133 217.729142 137.016808 22.045767 22.045942 22.045242 22.045702 22.045327 15.957089 15.956943 15.958129 15.958155 15.958602 21.398001 20.478637 20.496826 20.498414 1.811393 1.929943 1.980743 2.094253 2.109922 2.826869 1.639798 1.670814 1.641014 2.073299 1.519093 1.642299 1.720740 1.625150 1.122342 1.620344 1.070279 1.122634 1.958646 1.253314 1.168851 1.498698 1.328870 2.072030 2.352520 2.275079 2.006225 1.977322 1.735939 1.812734 2.003379 1.955262 3.004986 1.357713 1.310686 2.319179 1.342884 1.311763 1.250067 1.169244 1.073727 1.692354 0.980903 0.993579 1.881108 1.952787 2.059773 1.263584 1.315146 1.499741 1.581328 1.240742 1.752346 2.689521 1.872309 1.637429 1.938338 2.380364 1.623343 1.454117 1.421692 1.427766 3.034575 2.915623 2.275228 2.757238 2.772660 2.111101 3.666169 2.511786 2.095159 2.263062 2.771527 2.511743 2.056993 2.079243 2.427473 2.533289 2.227660 3.000334 2.897589 2.397142 2.620469 2.460991 2.941660 2.728327 3.081393 2.863910 2.959543 2.539626 2.704777 2.492401 2.515602 2.569687 2.994514 2.932964 2.712323 3.064481 2.750643 3.866984 3.752632 4.060321 4.022595 4.074721 16.518927 16.516177 16.583424 34.863226 57.395067 57.399980 57.399655 57.392538 57.391997 80.071302 80.072134 80.075549 80.070557 80.071378 561.929948 9.251334798411D+02 PT500.900S 2017-04-27T16:33:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl N N N N N C C C C C H H H H H H H H 0.060838 -0.339579 -0.339704 -0.063285 0.007120 0.007194 0.079717 0.079723 -0.619795 -0.619775 -0.318992 0.329003 0.328995 0.244606 0.244501 0.215189 0.244606 0.244484 0.215154 0.00000 -14.00416 -10.01810 -10.01801 -10.01800 -9.93932 -9.93932 -9.17120 -6.99706 -6.98376 -6.98231 -0.96073 -0.89657 -0.87301 -0.82153 -0.80721 -0.75205 -0.66495 -0.66372 -0.60230 -0.56953 -0.52512 -0.52039 -0.45134 -0.44240 -0.43127 -0.42313 -0.40590 -0.38568 -0.38488 -0.36588 -0.36313 -0.32410 -0.32280 -0.31571 -0.26029 -0.24997 -0.22140 -0.22102 -0.21994 -0.20938 -0.05734 -0.04781 -0.00472 0.05354 0.06157 0.07032 0.08528 0.09131 0.11520 0.11696 0.16113 0.16352 0.16914 0.17436 0.17488 0.19676 0.19894 0.21065 0.23407 0.24639 0.25462 0.26114 0.26301 0.29070 0.30531 0.30652 0.31539 0.32503 0.34099 0.36110 0.36428 0.36660 0.40061 0.42000 0.43247 0.47591 0.50287 0.52287 0.53854 0.54916 0.56840 0.58767 0.59200 0.59478 0.61594 0.64308 0.67680 0.69045 0.70242 0.71356 0.71596 0.75598 0.79347 0.79530 0.79759 0.85067 0.85427 0.88354 0.89458 0.99052 1.03166 1.04746 1.04803 1.05939 1.06478 1.09537 1.15088 1.19802 1.21988 1.31940 1.34524 1.40087 1.47441 1.47681 5.88733 5.90925 5.91791 8.82618 22.37863 22.43946 22.44198 22.52784 22.54010 31.45578 31.46629 31.50070 31.53818 31.53913 217.72914 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 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-0.08942 1.45294 -0.86244 0.00120 -0.02069 -0.46336 -1.13769 -0.04054 0.00090 0.00024 0.47506 0.34393 -0.00160 0.13503 0.25900 0.07935 0.75602 -0.70226 0.50036 -0.29198 -0.66716 0.00632 -0.00259 -0.15803 0.36120 -0.81777 0.27579 -0.63900 0.00022 -0.21042 -0.26411 0.00402 0.00131 0.24618 0.68636 0.00054 0.01371 -0.22133 -0.59735 -0.00694 -0.01174 -0.16332 0.26066 0.39961 -0.55613 0.44753 0.34547 -1.03201 -0.06504 0.87632 -0.08789 0.26496 -0.00051 0.00026 1.44632 0.27614 -1.62307 0.34067 0.82794 -1.16071 0.04343 -0.06691 -0.15738 0.35382 0.22419 -0.00007 0.02098 0.00252 -0.01509 -0.01332 -0.01824 0.00714 -0.08862 0.08602 0.02349 0.02173 -0.01058 0.03601 -0.03625 -0.00331 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74385 1.22399 0.97489 1.00990 1.09573 0.90723 1.78168 1.80398 1.80155 0.22891 0.22705 0.22787 0.65458 0.94115 0.90278 0.56418 0.96502 0.96728 1.15909 0.83124 0.82273 0.69543 0.96603 0.97142 1.18756 0.07827 0.15917 0.46188 1.15909 0.83124 0.82273 0.69543 0.96606 0.97140 1.18756 0.07831 0.15913 0.46187 1.15964 0.83044 0.87782 0.72393 1.12381 0.89932 0.94274 0.30080 -0.09222 0.33772 1.15970 0.83039 0.88322 0.72156 0.93890 1.07445 0.93400 -0.01422 0.17768 0.31711 1.15970 0.83039 0.88322 0.72157 0.93878 1.07457 0.93400 -0.01445 0.17791 0.31711 1.17443 0.81432 0.78699 0.21980 0.87523 0.87823 0.78288 0.12211 0.04720 0.19177 1.17443 0.81432 0.78699 0.21980 0.87523 0.87823 0.78288 0.12223 0.04707 0.19177 1.17425 0.81444 0.73551 0.68396 0.76113 0.95921 0.96647 0.07741 0.20073 0.22828 1.17425 0.81444 0.73551 0.68396 0.76116 0.95917 0.96647 0.07742 0.20072 0.22828 1.17442 0.81428 0.77118 0.49510 0.82382 0.90115 0.79669 -0.00042 0.27522 0.22161 0.48830 0.17387 0.48830 0.17387 0.50913 0.24286 0.50914 0.24291 0.51213 0.27238 0.50913 0.24287 0.50913 0.24291 0.51213 0.27238 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl N N N N N C C C C C H H H H H H H H -0.021651 -0.332814 -0.332812 -0.103993 -0.022794 -0.022794 0.107054 0.107053 -0.601383 -0.601384 -0.273046 0.337827 0.337827 0.248009 0.247956 0.215490 0.248004 0.247961 0.215490 0.00000 -2.21883300e+00 6.83424698e-04 1.78766495e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6397 0.0017 0.0005 5.6397 -75.8202 -54.1535 -72.6433 0.0067 0.0012 -0.0035 -8.2812 13.3855 -5.1043 0.0067 0.0012 -0.0035 -88.0454 0.0487 0.0322 -53.3568 -0.0060 -0.0010 -17.7766 0.0053 -0.0061 0.0058 -1820.5073 -930.3048 -85.1800 0.1209 0.2699 0.1501 0.0677 0.4167 0.1005 -474.3617 -315.7207 -231.9179 0.0298 0.1247 0.0252 0 -928.4794979 3.651E-9 2.493E-4 -6.1568618,9.951794,-3.7949322,0.0049543,0.0008563,-0.0026298 C01 [X(C5H8Cl1N5)] -2.218833 0.0006834 0.0001788 @ -0.000472428 -0.000000115 0.000207605 -0.000144652 0.000079656 -0.000023424 -0.000145695 -0.000078214 -0.000020479 -0.000006795 0.000000219 -0.000100454 -0.000468902 0.000005389 0.000210503 -0.000468539 -0.000004754 0.000208460 0.000130345 -0.000408205 0.000160605 0.000130782 0.000406426 0.000156058 0.000290309 0.000081682 -0.000024996 0.000289986 -0.000080894 -0.000025308 0.001161476 -0.000000529 -0.000781548 0.000080800 0.000016750 0.000014876 0.000080750 -0.000016824 0.000013941 -0.000065533 0.000030601 -0.000059618 -0.000055414 0.000033138 0.000062689 -0.000107992 -0.000164431 -0.000000909 -0.000054843 -0.000033502 0.000062646 -0.000065836 -0.000030048 -0.000059833 -0.000107819 0.000163656 -0.000000812 165.53999999999996 AuxInfo=1/0/N:9,10,11,7,8,1,2,3,6,5,4/E:(1,2)(4,5)(7,8)(9,10)/CRV:3.3,4.3,5.3,9.2,10.2,11.2/rA:19ClNNN2N2N2C3C3CCC3HHHHHHHH/rB:;;;;;s2s4s6;s3s4s5;s2;s3;s1s5s6;s2;s3;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000017987 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H8ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 165.53999999999996 0 1 AuxInfo=1/0/N:9,10,11,7,8,1,2,3,6,5,4/E:(1,2)(4,5)(7,8)(9,10)/CRV:3.3,4.3,5.3,9.2,10.2,11.2/rA:19ClNNN2N2N2C3C3CCC3HHHHHHHH/rB:;;;;;s2s4s6;s3s4s5;s2;s3;s1s5s6;s2;s3;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18697.inp" -scrdir="/scratch/" chk=000017987-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 000017987 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 2 2 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001162 0.000249 0.006280 0.001471 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.796928e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 678.0217943145 134 308 134 45 45 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.53999999999996 AuxInfo=1/0/N:9,10,11,7,8,1,2,3,6,5,4/E:(1,2)(4,5)(7,8)(9,10)/CRV:3.3,4.3,5.3,9.2,10.2,11.2/rA:19ClNNN2N2N2C3C3CCC3HHHHHHHH/rB:;;;;;s2s4s6;s3s4s5;s2;s3;s1s5s6;s2;s3;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.028125 0.000000 5.028114 4.707200 0.000000 4.537245 2.355476 2.355476 0.000000 2.693212 4.106825 2.336113 2.452390 0.000000 2.693221 2.336115 4.106823 2.452389 2.423643 0.000000 3.966638 1.365094 3.564778 1.369921 2.742372 1.391818 0.000000 3.966631 3.564780 1.365093 1.369923 1.391817 2.742371 2.303741 0.000000 6.404609 1.465464 5.054051 2.835587 5.089278 3.722190 2.493477 4.203278 0.000000 6.404599 5.054049 1.465464 2.835585 3.722188 5.089275 4.203274 2.493476 4.970222 0.000000 1.823957 3.521400 3.521397 2.713300 1.344005 1.344005 2.283561 2.283560 4.776289 4.776286 0.000000 4.984346 1.020359 5.563322 3.252463 4.617590 2.433593 2.025614 4.329090 2.175156 6.025939 3.763010 0.000000 4.984332 5.563322 1.020359 3.252464 2.433592 4.617589 4.329089 2.025613 6.025941 2.175156 3.763009 6.353971 0.000000 6.712868 2.128692 4.837614 2.842527 5.163444 4.116406 2.831815 4.153900 1.104490 4.598401 5.025502 2.904989 5.823391 0.000000 6.714358 2.128786 4.839413 2.843714 5.164302 4.116410 2.832400 4.155302 1.104502 4.600406 5.025210 2.904635 5.825213 1.782626 0.000000 7.114615 2.097715 6.154394 3.909573 6.070126 4.428344 3.373389 5.269085 1.101723 6.046526 5.609382 2.352361 7.121874 1.797674 1.797670 0.000000 6.713946 4.838101 2.128726 2.842572 4.116074 5.163407 4.154172 2.831823 4.598928 1.104490 5.024626 5.823935 2.905017 4.387538 4.011294 5.634876 0.000000 6.713266 4.838926 2.128754 2.843671 4.116741 5.164338 4.155027 2.832395 4.599884 1.104502 5.026086 5.824670 2.904607 4.010324 4.390694 5.635486 1.782627 0.000000 7.114605 6.154395 2.097716 3.909574 4.428342 6.070125 5.269084 3.373389 6.046528 1.101725 5.609380 7.121874 2.352360 5.634264 5.636098 7.111692 1.797672 1.797672 0.000000 C5H8ClN5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.53999999999996 AuxInfo=1/0/N:9,10,11,7,8,1,2,3,6,5,4/E:(1,2)(4,5)(7,8)(9,10)/CRV:3.3,4.3,5.3,9.2,10.2,11.2/rA:19ClNNN2N2N2C3C3CCC3HHHHHHHH/rB:;;;;;s2s4s6;s3s4s5;s2;s3;s1s5s6;s2;s3;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 1.1444959 0.7095724 0.4404567 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= 3741 NPrTT= 18782 LenC2= 3478 LenP2D= 11981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.21D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 130 130 130 130 130 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -928.277950581234 -928.264461803679 0.013488777555 -928.459163057520 -0.194701253841 -928.459633242305 -0.000470184785 -928.478016382153 -0.018383139849 -928.479437937376 -0.001421555222 -928.479506179979 -0.000068242603 -928.479515865432 -0.000009685453 -928.479497574146 0.000018291285 -928.479497647541 -0.000000073394 -928.479497663919 -0.000000016379 -928.479497873848 -0.000000209929 -928.479497874614 -0.000000000766 -928.479497874733 -0.000000000119 -928.479497874756 -0.000000000023 -928.479497874770 -0.000000000014 -928.479497875 16 9.251334800520e+02 -3.541534035646e+03 1.009899263405e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214939. IVT= 74284 IEndB= 74284 NGot= 939524096 MDV= 898539278 LenX= 898539278 LenY= 898520881 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= 9045 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146475. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.67D-15 1.67D-09 XBig12= 2.74D+02 1.05D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.67D-15 1.67D-09 XBig12= 1.17D+02 3.03D+00. 57 vectors produced by pass 2 Test12= 6.67D-15 1.67D-09 XBig12= 5.68D-01 1.69D-01. 57 vectors produced by pass 3 Test12= 6.67D-15 1.67D-09 XBig12= 8.17D-04 5.77D-03. 44 vectors produced by pass 4 Test12= 6.67D-15 1.67D-09 XBig12= 2.00D-07 6.50D-05. 10 vectors produced by pass 5 Test12= 6.67D-15 1.67D-09 XBig12= 2.59D-11 1.22D-06. 1 vectors produced by pass 6 Test12= 6.67D-15 1.67D-09 XBig12= 1.09D-14 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 283 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.794 0.000 124.588 -0.019 0.002 49.425 239.090 0.000 249.753 -0.027 0.003 74.255 (Enter /mnt/data/applications/G09/g09/l716.exe) PT539.900S 2017-04-27T16:36:12.000+02:00 -100.69215 -14.03937 -14.03937 -14.00579 -14.00579 -14.00416 -10.01810 -10.01801 -10.01800 -9.93932 -9.93932 -9.17120 -6.99706 -6.98376 -6.98231 -0.96072 -0.89657 -0.87301 -0.82153 -0.80721 -0.75205 -0.66495 -0.66372 -0.60230 -0.56953 -0.52512 -0.52039 -0.45134 -0.44240 -0.43127 -0.42313 -0.40590 -0.38568 -0.38488 -0.36588 -0.36313 -0.32410 -0.32280 -0.31571 -0.26029 -0.24997 -0.22140 -0.22102 -0.21994 -0.20938 -0.05734 -0.04781 -0.00472 0.05354 0.06157 0.07032 0.08528 0.09131 0.11520 0.11696 0.16113 0.16352 0.16914 0.17436 0.17488 0.19676 0.19894 0.21065 0.23407 0.24639 0.25462 0.26114 0.26301 0.29070 0.30531 0.30652 0.31539 0.32503 0.34099 0.36110 0.36428 0.36660 0.40061 0.42000 0.43247 0.47591 0.50287 0.52287 0.53854 0.54916 0.56840 0.58767 0.59200 0.59478 0.61594 0.64308 0.67680 0.69045 0.70242 0.71356 0.71596 0.75598 0.79347 0.79530 0.79759 0.85067 0.85427 0.88354 0.89458 0.99052 1.03166 1.04746 1.04803 1.05939 1.06478 1.09537 1.15088 1.19802 1.21988 1.31940 1.34524 1.40087 1.47441 1.47681 5.88733 5.90925 5.91791 8.82618 22.37863 22.43946 22.44198 22.52784 22.54010 31.45578 31.46629 31.50070 31.53818 31.53913 217.72914 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl N N N N N C C C C C H H H H H H H H -0.021651 -0.332814 -0.332813 -0.103993 -0.022794 -0.022794 0.107054 0.107054 -0.601384 -0.601384 -0.273046 0.337827 0.337827 0.248008 0.247956 0.215491 0.248004 0.247961 0.215490 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl N N N N N C C C C C -0.021651 0.005013 0.005015 -0.103993 -0.022794 -0.022794 0.107054 0.107054 0.110071 0.110071 -0.273046 0.00000 2.21883692e+00 1.46777730e-05 9.96526719e-04 1.36794235e+02 -6.16659904e-05 1.24588488e+02 -1.92343650e-02 2.16020960e-03 4.94254266e+01 -63.0026 -43.5637 -1.7330 -0.0007 0.0013 0.0019 3.1435 5.0204 99.0714 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 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 -62.6963 -43.5196 99.0711 100.2814 142.1218 178.6604 188.0213 221.4588 230.5494 275.6273 351.5712 477.3477 499.1322 551.1026 558.5276 613.9097 636.5185 645.2483 705.7409 792.7545 823.6011 890.0984 948.7902 1078.6318 1119.5651 1124.2270 1124.5789 1136.7546 1175.9897 1220.8455 1223.0870 1361.0029 1369.0511 1432.1866 1433.0381 1455.8879 1457.7026 1482.5869 1485.1987 1492.4990 1519.1076 1556.1027 1608.7590 2990.4423 2991.4627 3069.8004 3069.8580 3113.0260 3113.6190 3580.3239 3581.3417 1.0248 1.0256 3.5256 4.7065 2.9802 8.4744 5.3271 6.3749 4.4748 4.3355 10.3543 6.2300 7.6256 1.2006 1.1040 4.2111 5.8248 8.6885 11.3425 11.5193 9.4519 12.7667 2.9426 1.7975 6.5928 1.2834 1.2832 3.7541 1.9448 4.1222 3.2766 3.4754 2.1843 1.2390 1.2843 1.0408 1.0407 1.7326 1.1263 1.1378 2.6843 5.4945 5.8592 1.0344 1.0345 1.1012 1.1013 1.1009 1.1008 1.0775 1.0777 0.0024 0.0011 0.0204 0.0279 0.0355 0.1594 0.1110 0.1842 0.1401 0.1941 0.7540 0.8364 1.1193 0.2148 0.2029 0.9351 1.3904 2.1313 3.3285 4.2653 3.7775 5.9594 1.5607 1.2321 4.8688 0.9557 0.9561 2.8581 1.5846 3.6199 2.8879 3.7929 2.4121 1.4974 1.5539 1.2998 1.3029 2.2439 1.4637 1.4933 3.6496 7.8389 8.9345 5.4504 5.4545 6.1144 6.1150 6.2857 6.2879 8.1380 8.1437 0.0000 0.0392 0.0000 5.8656 1.4165 8.7319 0.5946 0.0001 0.3282 1.7820 23.3037 4.4464 3.4835 206.3196 0.0000 4.4031 0.9838 17.3813 0.0001 34.6246 55.0447 27.0422 8.1379 45.8628 0.4368 0.0004 3.7231 104.7422 3.6668 1.8039 96.9923 375.0190 15.2955 134.6742 13.7788 0.0002 29.1083 127.3267 22.5123 34.7464 38.4142 1242.3853 305.1860 19.2119 86.4074 0.0121 58.2261 48.2802 0.0657 154.5916 1.7163 17 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 -0.02 -0.35 0.23 0.02 0.35 0.23 0.00 0.00 -0.38 -0.02 0.35 -0.23 0.02 -0.35 -0.23 0.00 0.00 0.38 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 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