Gaussian 09 GINC-KIMIK2028 CBGUSER 000234012 EM64L-G09RevD.01 18-Dec-2017 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 142.09769999999997 0 1 AuxInfo=1/0/N:8,10,11,9,7,6,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.2/rA:18NNN2N2N2C3C3CC3C3C3HHHHHHH/rB:s1;;;;s1s4;s3s6;s1;s2s3;s5s7;s4s5;s2;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-895.inp" -scrdir="/scratch/" chk=000234012.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 000234012 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 14 14 14 12 12 12 12 12 12 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 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 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 (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 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 10 11 2 6 8 9 12 7 9 6 11 10 11 7 10 13 14 15 16 17 18 1.4331 1.4433 1.4959 1.4301 1.028 1.4194 1.3046 1.3647 1.3685 1.3607 1.3626 1.4319 1.4065 1.102 1.1119 1.0987 1.1027 1.0987 1.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 9 7 6 10 1 1 4 3 3 6 1 1 1 13 13 14 2 2 3 5 5 7 4 4 5 1 1 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 6 8 8 9 12 12 9 11 11 4 7 7 6 10 10 13 14 15 14 15 15 3 16 16 7 17 17 5 18 18 114.2164 113.0694 113.8114 120.1647 113.1972 116.2997 116.4001 116.474 117.6388 118.0539 120.5617 121.1913 121.4199 120.8398 117.6749 109.4207 108.0221 114.9776 106.3611 109.9149 107.7665 124.927 114.7728 119.8548 121.0593 117.5925 121.3457 125.7474 116.6099 117.6425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 8 2 2 8 8 2 2 2 6 6 6 1 1 12 12 9 9 7 7 11 11 6 6 11 11 10 10 1 1 4 4 3 3 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 2 2 2 2 6 6 6 6 8 8 8 8 8 8 9 9 9 9 7 7 9 9 6 6 11 11 10 10 11 11 7 7 7 7 10 10 10 10 9 12 9 12 4 7 4 7 13 14 15 13 14 15 3 16 3 16 6 10 2 16 1 7 5 18 7 17 4 18 3 10 3 10 5 17 5 17 5.4826 149.2478 -126.7945 16.9707 -177.198 7.7934 -45.2769 139.7145 -58.4696 -173.861 65.7713 169.0555 53.6641 -66.7036 -15.8463 171.8616 -158.5425 29.1654 3.8105 -179.199 10.6115 -177.4604 -169.8006 5.175 -2.0317 178.1404 1.3346 -178.0862 -1.2461 178.5802 -13.1692 169.7485 171.9805 -5.1018 -175.4213 3.9777 1.6789 -178.9222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 108 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= 3240 NPrTT= 16905 LenC2= 3118 LenP2D= 11444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.94D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00339 0.00624 0.00819 0.01537 0.01641 0.01797 0.02073 0.02105 0.02144 0.02226 0.03426 0.05026 0.07162 0.07590 0.13007 0.15922 0.15966 0.16024 0.16038 0.16158 0.17429 0.22120 0.22618 0.23297 0.23863 0.24255 0.25302 0.25635 0.31225 0.32601 0.33421 0.33452 0.33596 0.33861 0.34124 0.35771 0.37804 0.38299 0.41318 0.43049 0.43575 0.45553 0.49341 0.49834 0.52226 0.53283 0.65058 RFO step: Lambda=-1.81779494D-07. 1 2 3 0.00183797 0.00000333 0.00000000 0.00000316 0.00000174 0.00000174 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 D33 D34 D35 D36 D37 D38 2.74405 2.64871 2.77389 2.64335 1.93816 2.71302 2.48011 2.56719 2.60039 2.61730 2.55819 2.72223 2.64707 2.08983 2.07917 2.09433 2.07229 2.06763 2.06767 2.03538 1.99852 2.13348 2.07987 1.95900 2.06612 2.01273 2.02614 2.01632 2.06409 2.08661 2.13248 2.13478 2.12084 2.02744 1.93106 1.86455 1.93920 1.90287 1.90824 1.91726 2.20852 1.98448 2.08960 2.14620 2.04598 2.09091 2.21754 2.02117 2.04447 -0.13847 -2.66435 -2.79414 0.96316 -3.04554 0.09743 -0.43033 2.71264 -1.18944 3.02466 0.93366 2.46840 0.39932 -1.69168 0.13193 -3.04691 2.62050 -0.55834 0.02048 -3.13898 -0.06843 3.11244 -3.12043 0.01974 -0.00133 -3.13859 0.00949 -3.11702 -0.01308 3.12413 -0.04083 3.11774 3.10219 -0.02242 -3.11784 0.00830 0.00692 3.13306 -0.00004 -0.00009 0.00000 0.00012 0.00001 0.00000 -0.00016 -0.00001 0.00004 0.00007 -0.00004 0.00006 -0.00003 0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00001 0.00006 -0.00006 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00005 0.00001 0.00001 0.00003 -0.00001 -0.00008 0.00008 0.00002 0.00000 -0.00002 0.00003 -0.00002 0.00000 0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00088 -0.00009 -0.00025 0.00030 0.00006 0.00002 -0.00011 -0.00004 0.00016 -0.00004 -0.00016 0.00008 0.00002 0.00005 0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00057 0.00063 0.00023 0.00017 0.00089 -0.00056 0.00023 -0.00003 0.00009 0.00016 -0.00021 0.00005 -0.00009 0.00015 -0.00006 0.00015 0.00010 -0.00010 -0.00021 -0.00011 0.00017 -0.00025 -0.00015 0.00043 0.00000 0.00004 -0.00004 -0.00004 -0.00003 0.00006 0.00397 0.00341 0.00115 0.00059 -0.00255 -0.00327 0.00062 -0.00009 -0.00045 -0.00034 -0.00055 -0.00356 -0.00344 -0.00366 -0.00228 -0.00154 -0.00118 -0.00044 0.00110 0.00098 -0.00031 -0.00108 -0.00105 -0.00031 0.00009 0.00017 -0.00037 -0.00003 0.00024 0.00016 0.00083 0.00094 0.00008 0.00019 0.00028 -0.00006 0.00016 -0.00018 -0.00011 -0.00026 0.00005 0.00010 0.00002 -0.00005 -0.00014 -0.00002 -0.00001 0.00012 0.00001 0.00015 -0.00012 0.00005 -0.00005 -0.00002 -0.00002 0.00001 -0.00003 0.00013 0.00019 0.00048 -0.00006 0.00011 0.00016 -0.00008 -0.00008 -0.00008 -0.00003 0.00005 -0.00002 -0.00002 -0.00004 0.00006 0.00026 -0.00012 -0.00028 0.00004 -0.00003 0.00014 0.00016 -0.00022 0.00006 -0.00003 0.00001 0.00002 0.00014 -0.00015 0.00001 0.00178 0.00139 0.00010 -0.00029 -0.00116 -0.00145 0.00057 0.00027 -0.00009 -0.00021 -0.00014 -0.00176 -0.00188 -0.00181 -0.00094 -0.00120 -0.00056 -0.00081 0.00059 0.00072 -0.00026 0.00001 -0.00030 0.00001 0.00038 0.00002 0.00044 0.00010 -0.00060 -0.00024 0.00031 0.00019 0.00000 -0.00012 -0.00024 0.00011 -0.00012 0.00023 -0.00099 -0.00034 -0.00020 0.00039 0.00009 -0.00003 -0.00025 -0.00006 0.00015 0.00007 -0.00015 0.00022 -0.00009 0.00010 -0.00004 0.00001 -0.00004 -0.00001 -0.00004 0.00069 0.00081 0.00071 0.00011 0.00099 -0.00040 0.00014 -0.00011 0.00001 0.00013 -0.00015 0.00003 -0.00011 0.00011 0.00000 0.00041 -0.00003 -0.00037 -0.00017 -0.00015 0.00031 -0.00010 -0.00037 0.00049 -0.00003 0.00006 -0.00003 0.00010 -0.00017 0.00007 0.00575 0.00480 0.00125 0.00030 -0.00371 -0.00472 0.00119 0.00019 -0.00054 -0.00054 -0.00069 -0.00532 -0.00532 -0.00547 -0.00323 -0.00274 -0.00173 -0.00125 0.00169 0.00171 -0.00058 -0.00107 -0.00134 -0.00031 0.00047 0.00019 0.00008 0.00007 -0.00036 -0.00007 0.00114 0.00112 0.00009 0.00007 0.00004 0.00004 0.00005 0.00005 2.74306 2.64836 2.77369 2.64374 1.93824 2.71298 2.47986 2.56713 2.60055 2.61738 2.55804 2.72245 2.64698 2.08993 2.07913 2.09434 2.07225 2.06762 2.06763 2.03607 1.99933 2.13419 2.07998 1.95999 2.06573 2.01288 2.02603 2.01633 2.06422 2.08646 2.13251 2.13466 2.12095 2.02745 1.93148 1.86452 1.93882 1.90270 1.90810 1.91757 2.20841 1.98411 2.09009 2.14617 2.04603 2.09088 2.21764 2.02100 2.04455 -0.13272 -2.65955 -2.79290 0.96346 -3.04925 0.09271 -0.42913 2.71283 -1.18998 3.02412 0.93297 2.46308 0.39400 -1.69715 0.12870 -3.04965 2.61877 -0.55959 0.02218 -3.13727 -0.06900 3.11136 -3.12178 0.01944 -0.00086 -3.13840 0.00956 -3.11695 -0.01343 3.12406 -0.03969 3.11886 3.10228 -0.02235 -3.11780 0.00834 0.00697 3.13311 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000033 0.008261 0.001838 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.332380e-07 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 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 10 11 2 6 8 9 12 7 9 6 11 10 11 7 10 13 14 15 16 17 18 1.4521 1.4016 1.4679 1.3988 1.0256 1.4357 1.3124 1.3585 1.3761 1.385 1.3537 1.4405 1.4008 1.1059 1.1002 1.1083 1.0966 1.0941 1.0942 -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 = -0.0002|-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 = 0.0|-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 2 2 6 1 1 9 7 6 10 1 1 4 3 3 6 1 1 1 13 13 14 2 2 3 5 5 7 4 4 5 1 1 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 6 8 8 9 12 12 9 11 11 4 7 7 6 10 10 13 14 15 14 15 15 3 16 16 7 17 17 5 18 18 116.6187 114.5066 122.2392 119.1679 112.2423 118.3802 115.3211 116.0894 115.5265 118.2639 119.5541 122.1819 122.3137 121.515 116.164 110.6419 106.8307 111.1077 109.0266 109.3341 109.851 126.5387 113.7022 119.7255 122.9683 117.2259 119.8001 127.0554 115.8044 117.1398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 6 6 8 8 2 2 8 8 2 2 2 6 6 6 1 1 12 12 9 9 7 7 11 11 6 6 11 11 10 10 1 1 4 4 3 3 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 2 2 2 2 6 6 6 6 8 8 8 8 8 8 9 9 9 9 7 7 9 9 6 6 11 11 10 10 11 11 7 7 7 7 10 10 10 9 12 9 12 4 7 4 7 13 14 15 13 14 15 3 16 3 16 6 10 2 16 1 7 5 18 7 17 4 18 3 10 3 10 5 17 5 -7.9339 -152.6562 -160.0927 55.1851 -174.4966 5.5823 -24.656 155.4229 -68.1501 173.3004 53.4947 141.429 22.8795 -96.9262 7.5588 -174.575 150.1433 -31.9905 1.1737 -179.8504 -3.9205 178.3295 -178.7877 1.1312 -0.0764 -179.8277 0.5437 -178.592 -0.7493 178.9992 -2.3396 178.6331 177.7426 -1.2848 -178.6391 0.4753 0.3967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09769999999997 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0.37288 -0.50217 0.32661 -0.13961 0.32188 -0.21902 0.00223 -0.03999 -0.12897 -1.11885 0.75450 -0.96103 0.35944 -0.74841 -0.61631 0.04723 1.47472 -0.21006 0.39549 0.04435 0.49616 0.14725 1.49757 0.35534 -1.07799 0.57670 0.26856 -0.13526 0.12697 -1.20482 -1.01193 -1.20073 2.50253 -1.73953 -1.21964 0.31301 -0.97607 -1.20318 0.04201 -0.16564 -0.02812 -0.01857 -0.00263 0.01359 0.04126 -0.02509 -0.04342 -0.09448 -0.02015 -0.03558 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 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 1.15945 0.83072 0.84345 0.78572 0.88737 0.88468 1.21115 0.03661 0.05133 0.39718 1.15932 0.83104 0.84189 0.73239 0.93227 0.92337 1.19188 0.13007 0.10929 0.44735 1.15971 0.83035 0.88444 0.73925 0.92627 1.09155 0.92577 -0.11282 0.28921 0.30151 1.15972 0.83036 0.88437 0.73405 0.93174 1.13444 0.87161 -0.07843 0.29926 0.29884 1.15977 0.83036 0.89188 0.72488 1.15716 0.93430 0.83493 0.27194 -0.09422 0.28934 1.17437 0.81408 0.77231 0.29169 0.84098 0.92002 0.79200 -0.07741 0.08719 0.19658 1.17430 0.81407 0.76372 0.34069 0.91996 0.86635 0.82389 -0.07875 0.08617 0.22552 1.17426 0.81433 0.73464 0.71450 0.95228 0.81601 0.91922 0.22435 0.13046 0.19030 1.17448 0.81430 0.78493 0.43295 0.94571 0.83595 0.76865 0.15792 0.13049 0.19135 1.17441 0.81408 0.76757 0.52074 0.89284 0.94122 0.75301 0.14588 0.11673 0.20595 1.17448 0.81427 0.78337 0.48027 0.89145 0.90647 0.75311 0.18380 0.16365 0.20667 0.49419 0.19406 0.51273 0.25708 0.49824 0.20255 0.51199 0.25407 0.50918 0.24416 0.50954 0.22461 0.51103 0.24377 5.5167 -1.6387 1.2673 5.8928 -56.2766 -64.6977 -67.4534 -0.8359 2.8174 -1.7107 6.5327 -1.8885 -4.6442 -0.8359 2.8174 -1.7107 65.5601 -0.9244 17.7172 0.8938 -5.3740 9.5934 -6.6093 3.2019 5.4674 -0.7843 -1175.4770 -736.2799 -99.6655 60.0759 18.6458 -12.9656 -29.8084 10.4404 -30.6033 -255.8066 -233.8275 -144.9535 3.2036 1.1633 1.6506 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09769999999997 AuxInfo=1/0/N:8,10,11,9,7,6,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.2/rA:18NNN2N2N2C3C3CC3C3C3HHHHHHH/rB:s1;;;;s1s4;s3s6;s1;s2s3;s5s7;s4s5;s2;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.452086 0.000000 2.899765 2.421786 0.000000 2.369268 3.670857 3.765105 0.000000 4.194156 5.025627 3.759023 2.443604 0.000000 1.401635 2.428368 2.519397 1.358500 2.792741 0.000000 2.455927 2.765944 1.435666 2.450568 2.447841 1.440541 0.000000 1.467878 2.455910 4.295216 2.875825 5.127242 2.512835 3.784688 0.000000 2.458675 1.398802 1.312418 4.125452 4.770500 2.767308 2.322775 3.723710 0.000000 3.700304 4.165501 2.475020 2.783954 1.385016 2.411813 1.400771 4.900843 3.621490 0.000000 3.606278 4.746354 4.166413 1.376069 1.353734 2.320194 2.731061 4.237915 4.879964 2.316635 0.000000 2.070735 1.025628 3.270027 4.413167 5.930860 3.267608 3.703997 2.689951 2.091028 5.098085 5.572780 0.000000 2.126540 2.801934 4.932231 3.723554 6.005443 3.344148 4.571798 1.105889 4.172374 5.746648 5.098389 2.617945 0.000000 2.073754 3.365258 4.815946 2.373658 4.786615 2.576033 3.992660 1.100248 4.494928 4.864885 3.691140 3.703841 1.796351 0.000000 2.134158 2.699426 4.555332 3.522428 5.610380 3.099479 4.197221 1.108271 3.913174 5.319192 4.796688 2.968241 1.806324 1.807470 0.000000 3.411705 2.095814 2.086204 5.219002 5.775936 3.860760 3.341179 4.540342 1.096611 4.548118 5.963058 2.387686 4.841771 5.418462 4.618613 0.000000 4.608482 4.827987 2.708940 3.877747 2.121796 3.418076 2.163950 5.879042 4.001950 1.094143 3.303162 5.748410 6.705811 5.920744 6.235093 4.753864 0.000000 4.463763 5.710710 5.260373 2.097993 2.093115 3.296073 3.825124 4.847690 5.945432 3.308267 1.094163 6.489778 5.666797 4.096882 5.405571 7.034503 4.200332 0.000000 1.9435916 1.1262561 0.7206254 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= 123 123 123 123 123 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 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 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 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= 3240 NPrTT= 16905 LenC2= 3117 LenP2D= 11430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.88D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -505.727453732015 -505.660144036662 0.067309695353 -505.832395411796 -0.172251375134 -505.839600715143 -0.007205303348 -505.862014608337 -0.022413893194 -505.864104340350 -0.002089732013 -505.864343248777 -0.000238908427 -505.864370407000 -0.000027158223 -505.864373008627 -0.000002601626 -505.864310239084 0.000062769543 -505.864310088090 0.000000150994 -505.864310426492 -0.000000338402 -505.864310473796 -0.000000047304 -505.864310481027 -0.000000007231 -505.864310482596 -0.000000001569 -505.864310482671 -0.000000000075 -505.864310482682 -0.000000000012 -505.864310482676 0.000000000006 -505.864310483 18 5.036534881767e+02 -2.354728237802e+03 7.569409917233e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31087016. IVT= 66202 IEndB= 66202 NGot= 939524096 MDV= 909422770 LenX= 909422770 LenY= 909406953 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.17044872e+00 -6.44709434e-01 4.98585531e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.024877061 -0.021976424 0.017247111 0.012899320 0.032295991 0.018757922 0.001118784 0.010500091 0.004515753 0.009566009 -0.001277582 -0.002516681 -0.017153568 -0.011554685 -0.003444347 -0.005247753 -0.001864236 -0.009986943 0.003560486 0.000886235 -0.002423838 -0.003564895 -0.012386773 -0.016892127 0.009844548 -0.012088633 -0.012578539 0.006552532 -0.000422742 0.000480061 -0.002262307 0.005294807 0.003819328 -0.001411588 0.000171059 -0.005664745 0.002403881 0.001447342 -0.000457505 0.002376146 0.008070405 0.000929312 0.000497136 0.005666261 0.006980127 -0.001512504 -0.004898946 -0.000243766 0.003038571 -0.002490663 0.000522651 0.004172264 0.004628494 0.000956226 0.032295991 0.009624630 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -505.876470387688 -505.876516173318 -0.000045785630 -505.876515930963 0.000000242355 -505.876516518242 -0.000000587280 -505.876503764403 0.000012753839 -505.876503787259 -0.000000022857 -505.876503872730 -0.000000085471 -505.876503942208 -0.000000069477 -505.876503964953 -0.000000022745 -505.876503965618 -0.000000000665 -505.876503965667 -0.000000000049 -505.876503965670 -0.000000000003 -505.876503966 12 5.036576720372e+02 -2.353266588692e+03 7.562351467752e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31086949. IVT= 66202 IEndB= 66202 NGot= 939524096 MDV= 909422770 LenX= 909422770 LenY= 909406953 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= 7750 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 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 -14.084659 -14.082414 -14.010024 -14.007072 -13.997303 -10.002615 -9.997780 -9.962015 -9.956233 -9.944882 -9.939224 -0.975264 -0.905789 -0.871533 -0.825850 -0.790283 -0.712609 -0.663914 -0.634457 -0.582424 -0.551446 -0.528482 -0.512564 -0.475984 -0.445356 -0.435745 -0.415328 -0.406836 -0.386407 -0.373294 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80.069732 5.036576720372D+02 PT1009.900S 2017-12-18T22:28:05.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N N N C C C C C C H H H H H H H -0.087650 -0.298869 -0.035248 -0.065945 -0.000338 0.188193 0.064077 -0.670352 -0.236730 -0.332422 -0.357540 0.311754 0.230197 0.299210 0.233938 0.246666 0.265856 0.245203 0.00000 -10.00262 -9.99778 -9.96201 -9.95623 -9.94488 -9.93922 -0.97526 -0.90579 -0.87153 -0.82585 -0.79028 -0.71261 -0.66391 -0.63446 -0.58242 -0.55145 -0.52848 -0.51256 -0.47598 -0.44536 -0.43574 -0.41533 -0.40684 -0.38641 -0.37329 -0.36270 -0.35808 -0.31282 -0.28806 -0.26014 -0.25436 -0.23022 -0.19570 -0.17062 -0.08612 -0.06140 -0.01473 0.02247 0.03789 0.07801 0.09084 0.09614 0.12535 0.12965 0.13874 0.15332 0.15853 0.16883 0.17138 0.19701 0.20929 0.21539 0.22646 0.24567 0.25702 0.25838 0.26745 0.27538 0.28422 0.29258 0.31244 0.32265 0.33839 0.34124 0.34414 0.37592 0.39126 0.41047 0.43047 0.44094 0.45036 0.45818 0.49031 0.51253 0.51732 0.56057 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5PY 5PZ 6PX 6PY 6PZ 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 C 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 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 1.15920 0.83106 0.82232 0.73204 0.90716 0.89386 1.24364 0.06712 0.06302 0.42231 1.15927 0.83110 0.83872 0.71723 0.94262 0.92461 1.19206 0.14362 0.07844 0.45037 1.15978 0.83029 0.88786 0.75714 0.91883 1.09879 0.90346 -0.10148 0.29009 0.30016 1.15971 0.83037 0.88283 0.73656 0.93044 1.12328 0.88858 -0.06370 0.29916 0.30958 1.15982 0.83030 0.89533 0.74022 1.13611 0.92935 0.84444 0.27029 -0.08802 0.29328 1.17437 0.81409 0.77657 0.23424 0.84247 0.92765 0.79244 -0.08775 0.09149 0.19518 1.17431 0.81410 0.76194 0.33500 0.91961 0.85756 0.82942 -0.07578 0.07705 0.23683 1.17424 0.81436 0.73513 0.71152 0.96514 0.78595 0.94291 0.21303 0.09303 0.19393 1.17443 0.81433 0.78471 0.41313 0.94814 0.84672 0.77262 0.15321 0.12638 0.19976 1.17441 0.81410 0.76552 0.52636 0.89180 0.93945 0.75166 0.14616 0.11904 0.21292 1.17447 0.81425 0.78463 0.47129 0.89046 0.91488 0.74926 0.18843 0.16135 0.20803 0.49363 0.19142 0.51204 0.26510 0.50053 0.20449 0.50761 0.25576 0.51259 0.24213 0.51221 0.22297 0.51561 0.23931 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N N N C C C C C C H H H H H H H -0.141742 -0.278054 -0.044915 -0.096805 -0.011114 0.239250 0.069959 -0.629244 -0.233430 -0.341422 -0.357073 0.314945 0.222858 0.294980 0.236630 0.245278 0.264817 0.245082 0.00000 2.35657092e+00 -6.40350550e-01 -1.02750401e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9898 -1.6276 -0.2612 6.2125 -57.0120 -65.0565 -65.8956 0.0806 -2.1930 -1.1885 5.6427 -2.4018 -3.2409 0.0806 -2.1930 -1.1885 67.2115 -3.7829 5.6134 1.9781 -2.1297 -6.4817 -2.3601 2.1158 2.8054 -1.1979 -1198.0531 -772.1398 -83.7354 71.5388 -53.0366 -10.2172 -24.4321 -24.8555 -24.1444 -260.6533 -222.9497 -145.2857 2.5565 -7.3965 0.6249 0 -505.876504 6.913E-9 7.747E-5 4.1952403,-1.7856944,-2.4095459,0.0599229,-1.6304216,-0.8836038 C01 [X(C6H7N5)] 2.3565709 -0.6403506 -0.1027504 @ -0.000088547 0.000045045 0.000164103 -0.000000578 -0.000209054 -0.000080416 0.000156290 -0.000098306 -0.000018365 0.000037834 -0.000018682 -0.000017653 -0.000068613 -0.000075663 -0.000027845 0.000102619 -0.000064658 -0.000056765 -0.000063271 0.000092337 0.000002216 -0.000028149 -0.000078795 -0.000054986 -0.000226343 0.000261697 0.000032517 0.000078916 0.000007675 0.000001050 -0.000039638 0.000072594 0.000015919 0.000027257 0.000056897 0.000018717 0.000006747 -0.000004912 0.000013236 0.000007566 0.000029784 0.000003130 0.000017253 0.000037067 0.000023771 0.000050004 -0.000061537 -0.000010127 0.000015276 0.000003247 -0.000007122 0.000015378 0.000005265 -0.000001378 142.09769999999997 AuxInfo=1/0/N:8,10,11,9,7,6,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.2/rA:18NNN2N2N2C3C3CC3C3C3HHHHHHH/rB:s1;;;;s1s4;s3s6;s1;s2s3;s5s7;s4s5;s2;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000234012 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H7N5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.09769999999997 0 1 AuxInfo=1/0/N:8,10,11,9,7,6,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.2/rA:18NNN2N2N2C3C3CC3C3C3HHHHHHH/rB:s1;;;;s1s4;s3s6;s1;s2s3;s5s7;s4s5;s2;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1539.inp" -scrdir="/scratch/" chk=000234012-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 000234012 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 14 14 14 12 12 12 12 12 12 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 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 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 (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| 0.000256 0.000077 0.008787 0.001875 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.119593e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 587.4972912981 124 292 124 39 39 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 0 142.09769999999997 AuxInfo=1/0/N:8,10,11,9,7,6,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.2/rA:18NNN2N2N2C3C3CC3C3C3HHHHHHH/rB:s1;;;;s1s4;s3s6;s1;s2s3;s5s7;s4s5;s2;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.452086 0.000000 2.899765 2.421786 0.000000 2.369268 3.670857 3.765105 0.000000 4.194155 5.025627 3.759023 2.443604 0.000000 1.401635 2.428367 2.519397 1.358500 2.792741 0.000000 2.455927 2.765943 1.435667 2.450568 2.447841 1.440541 0.000000 1.467878 2.455911 4.295216 2.875825 5.127242 2.512835 3.784688 0.000000 2.458674 1.398802 1.312418 4.125452 4.770500 2.767307 2.322775 3.723710 0.000000 3.700304 4.165501 2.475020 2.783954 1.385016 2.411812 1.400770 4.900843 3.621489 0.000000 3.606278 4.746354 4.166413 1.376069 1.353734 2.320194 2.731060 4.237915 4.879964 2.316635 0.000000 2.070734 1.025628 3.270027 4.413167 5.930859 3.267607 3.703997 2.689951 2.091028 5.098084 5.572779 0.000000 2.126541 2.801934 4.932232 3.723554 6.005443 3.344149 4.571798 1.105889 4.172374 5.746647 5.098389 2.617944 0.000000 2.073754 3.365258 4.815946 2.373657 4.786615 2.576033 3.992660 1.100248 4.494928 4.864884 3.691140 3.703840 1.796351 0.000000 2.134158 2.699426 4.555332 3.522428 5.610380 3.099479 4.197222 1.108271 3.913174 5.319191 4.796688 2.968240 1.806324 1.807470 0.000000 3.411705 2.095814 2.086204 5.219002 5.775936 3.860759 3.341178 4.540342 1.096610 4.548118 5.963057 2.387687 4.841771 5.418461 4.618612 0.000000 4.608482 4.827986 2.708940 3.877747 2.121796 3.418076 2.163950 5.879042 4.001949 1.094143 3.303162 5.748410 6.705811 5.920744 6.235093 4.753863 0.000000 4.463763 5.710711 5.260373 2.097993 2.093115 3.296074 3.825124 4.847691 5.945432 3.308267 1.094164 6.489778 5.666798 4.096882 5.405571 7.034503 4.200332 0.000000 C6H7N5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09769999999997 AuxInfo=1/0/N:8,10,11,9,7,6,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.2/rA:18NNN2N2N2C3C3CC3C3C3HHHHHHH/rB:s1;;;;s1s4;s3s6;s1;s2s3;s5s7;s4s5;s2;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 1.9435917 1.1262562 0.7206255 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= 3240 NPrTT= 16905 LenC2= 3117 LenP2D= 11430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.88D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -505.728123585929 -505.622503860105 0.105619725824 -505.851757545242 -0.229253685137 -505.864652344554 -0.012894799312 -505.873810270835 -0.009157926281 -505.876257374536 -0.002447103701 -505.876472891644 -0.000215517108 -505.876486988504 -0.000014096860 -505.876488928861 -0.000001940356 -505.876485441655 0.000003487206 -505.876485391640 0.000000050015 -505.876485525963 -0.000000134323 -505.876485548442 -0.000000022479 -505.876485555889 -0.000000007447 -505.876485556407 -0.000000000518 -505.876485556469 -0.000000000062 -505.876485556472 -0.000000000003 -505.876485556473 -0.000000000001 -505.876485556 18 5.036577370882e+02 -2.353266738870e+03 7.562352249273e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31087153. IVT= 66406 IEndB= 66406 NGot= 939524096 MDV= 909422566 LenX= 909422566 LenY= 909406749 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= 7750 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= 939523788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31080757. 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= 7750 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= 5.82D-15 1.75D-09 XBig12= 5.53D+02 1.64D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.82D-15 1.75D-09 XBig12= 1.95D+02 2.29D+00. 54 vectors produced by pass 2 Test12= 5.82D-15 1.75D-09 XBig12= 1.93D+00 1.31D-01. 54 vectors produced by pass 3 Test12= 5.82D-15 1.75D-09 XBig12= 1.46D-03 3.54D-03. 43 vectors produced by pass 4 Test12= 5.82D-15 1.75D-09 XBig12= 2.64D-07 5.96D-05. 7 vectors produced by pass 5 Test12= 5.82D-15 1.75D-09 XBig12= 1.60D-11 3.63D-07. 1 vectors produced by pass 6 Test12= 5.82D-15 1.75D-09 XBig12= 1.45D-15 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 267 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.107 0.661 102.820 1.943 -1.204 45.805 360.325 -10.410 208.731 8.516 -5.799 70.449 (Enter /mnt/data/applications/G09/g09/l716.exe) PT518.200S 2017-12-18T22:30:32.000+01:00 -14.08465 -14.08241 -14.01002 -14.00707 -13.99731 -10.00261 -9.99778 -9.96202 -9.95622 -9.94488 -9.93922 -0.97526 -0.90579 -0.87153 -0.82585 -0.79028 -0.71261 -0.66391 -0.63446 -0.58242 -0.55145 -0.52848 -0.51256 -0.47598 -0.44536 -0.43574 -0.41533 -0.40684 -0.38641 -0.37330 -0.36270 -0.35808 -0.31282 -0.28806 -0.26014 -0.25436 -0.23022 -0.19570 -0.17062 -0.08612 -0.06140 -0.01473 0.02247 0.03790 0.07801 0.09084 0.09614 0.12536 0.12965 0.13874 0.15331 0.15853 0.16884 0.17138 0.19701 0.20929 0.21539 0.22646 0.24565 0.25698 0.25840 0.26745 0.27536 0.28419 0.29257 0.31244 0.32265 0.33840 0.34123 0.34411 0.37594 0.39128 0.41047 0.43046 0.44096 0.45037 0.45819 0.49031 0.51255 0.51732 0.56057 0.57335 0.59521 0.60675 0.62610 0.63909 0.64972 0.65850 0.68693 0.70242 0.72364 0.73917 0.79324 0.81019 0.84028 0.85232 0.88200 0.92366 0.95701 0.97243 1.01574 1.02835 1.06732 1.09355 1.13951 1.14848 1.18247 1.22712 1.31301 1.34799 1.42218 1.42824 1.51387 22.32970 22.42488 22.46523 22.53959 22.57562 22.67130 31.39281 31.46138 31.50285 31.51942 31.55027 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N N N C C C C C C H H H H H H H -0.141756 -0.278034 -0.044894 -0.096821 -0.011071 0.239332 0.070026 -0.629285 -0.233475 -0.341464 -0.357180 0.314939 0.222866 0.294991 0.236645 0.245283 0.264816 0.245082 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N N N N C C C C C C -0.141756 0.036906 -0.044894 -0.096821 -0.011071 0.239332 0.070026 0.125218 0.011807 -0.076649 -0.112098 0.00000 -2.37784451e+00 5.41676546e-01 -1.63957271e-01 1.47107185e+02 6.60672453e-01 1.02820130e+02 1.94289949e+00 -1.20374815e+00 4.58053043e+01 -15.4131 -0.0010 -0.0007 -0.0005 2.8751 11.3669 66.3829 113.0314 153.9704 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 66.3750 113.0245 153.9686 198.9278 269.5958 282.4110 381.3532 427.5897 434.2687 493.8192 518.4687 528.1814 569.5266 608.0938 684.6455 769.3235 805.2962 841.8351 878.3374 905.4533 937.6934 952.1141 1046.3565 1095.8216 1121.9611 1145.7231 1158.4582 1178.3692 1246.8359 1302.6972 1331.4527 1357.0473 1384.4523 1400.2112 1414.3683 1452.7357 1476.2564 1493.6527 1511.0957 1535.1554 1603.2272 2962.3637 3044.6337 3121.2902 3133.4236 3160.7301 3165.4271 3479.9183 3.6119 3.0759 2.5054 1.5400 3.9245 3.2456 3.3576 3.1894 3.1792 5.9131 2.7191 3.8260 6.5237 5.4704 6.4963 5.2180 8.1291 4.7776 1.5005 1.5280 1.4925 2.4343 5.8556 4.0308 1.3969 1.9379 2.8053 3.6711 4.4167 3.8194 2.3775 1.4259 1.6065 1.5751 1.3794 1.4397 1.0519 2.2002 2.5662 6.0563 6.1528 1.0369 1.1010 1.0971 1.0923 1.0903 1.0951 1.0786 0.0094 0.0232 0.0350 0.0359 0.1681 0.1525 0.2877 0.3436 0.3532 0.8496 0.4306 0.6289 1.2467 1.1918 1.7941 1.8196 3.1060 1.9949 0.6821 0.7381 0.7732 1.3002 3.7773 2.8518 1.0360 1.4988 2.2181 3.0033 4.0454 3.8188 2.4833 1.5472 1.8142 1.8194 1.6257 1.7901 1.3507 2.8921 3.4524 8.4094 9.3179 5.3612 6.0133 6.2973 6.3190 6.4174 6.4651 7.6957 3.6248 9.5783 2.7196 6.9310 11.6287 5.9209 0.8282 48.6051 123.1535 8.9157 65.1171 10.8283 10.2704 19.7716 6.8254 15.7720 6.9872 1.6185 1.4141 34.9142 0.4801 15.5281 21.3497 6.8298 18.7028 21.7260 21.3057 11.3805 25.8802 18.0383 43.1881 1.4141 44.6316 63.9027 81.1184 6.5959 22.1717 40.6008 10.8431 13.9289 310.3267 90.6799 36.5430 0.2505 13.1147 26.2457 2.7434 15.4198 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 -0.02 0.01 0.00 0.00 0.28 0.01 -0.03 -0.19 -0.01 0.00 0.11 0.00 0.00 0.01 0.00 -0.01 0.05 0.01 -0.01 -0.06 0.00 0.06 -0.26 0.00 -0.01 0.02 0.00 -0.01 -0.06 -0.01 0.00 0.08 -0.13 0.05 0.53 -0.03 -0.11 -0.30 -0.01 0.06 -0.44 0.05 0.30 -0.23 0.00 -0.01 0.02 0.01 -0.01 -0.15 -0.01 0.01 0.13 0.02 -0.01 0.13 -0.01 0.00 -0.12 0.00 0.01 0.13 0.01 0.01 0.16 0.02 -0.02 -0.17 0.01 0.01 0.11 0.01 0.00 0.05 -0.07 0.02 -0.14 0.00 0.00 0.02 0.01 -0.02 -0.14 0.01 -0.01 0.03 0.11 -0.02 -0.34 0.23 0.06 -0.46 -0.01 -0.03 0.17 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