Gaussian 09 GINC-KIMIK2035 CBGUSER 000138413 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 170.14579999999995 0 1 AuxInfo=1/0/N:12,9,10,13,6,7,8,4,5,14,11,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:25N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s3;s6;s7;s1s3;s9s10;s8;s1s13;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32592.inp" -scrdir="/scratch/" chk=000138413.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 000138413 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 11 14 4 6 7 5 8 11 5 15 16 9 17 10 18 13 19 12 20 12 21 22 23 14 24 25 1.3518 1.352 1.4546 1.3949 1.3947 1.4335 1.3999 1.395 1.3549 1.0866 1.0861 1.3949 1.0859 1.395 1.0873 1.3905 1.0877 1.3948 1.0861 1.3948 1.0861 1.0855 1.0861 1.3855 1.084 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 11 4 4 6 5 5 8 2 2 5 3 3 4 2 2 9 2 2 10 3 3 13 6 6 12 7 7 12 1 1 3 9 9 10 8 8 14 1 1 13 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 6 7 7 8 11 11 5 15 15 4 16 16 9 17 17 10 18 18 13 19 19 12 20 20 12 21 21 3 22 22 10 23 23 14 24 24 13 25 25 116.367 119.9952 120.005 119.9997 121.6789 121.6888 116.6323 124.9277 114.3454 120.7213 124.1471 114.9983 120.845 120.0056 122.7249 117.2539 119.9995 121.0855 118.9149 120.3708 120.6657 118.9635 119.9914 120.0446 119.9633 119.9969 120.0139 119.9893 124.6831 112.6309 122.6723 120.0068 119.998 119.9952 117.9079 121.0146 121.0775 124.0389 115.174 120.7871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 14 14 11 11 6 6 7 7 4 4 7 7 4 4 6 6 8 8 11 11 5 5 11 11 5 5 8 8 2 2 15 15 2 2 17 17 2 2 18 18 3 3 19 19 6 6 20 20 7 7 21 21 8 8 24 24 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 14 14 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 8 8 8 8 11 11 11 11 5 5 5 5 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 3 22 13 25 5 15 5 15 9 17 9 17 10 18 10 18 4 16 4 16 13 19 13 19 1 22 1 22 3 16 3 16 12 20 12 20 12 21 12 21 14 24 14 24 10 23 10 23 9 23 9 23 1 25 1 25 0.0069 -178.6714 -0.0081 -179.9907 -19.9877 160.8687 159.9727 -19.171 179.9755 -1.4998 0.0152 178.5399 -179.9624 -0.0605 -0.0021 179.8998 160.0002 -18.8815 -20.0333 161.085 179.9837 -0.0996 0.0157 179.9323 -179.9789 -1.4281 -0.0109 178.5399 178.7849 -2.3956 -2.1227 176.6968 -0.018 179.6716 -178.6219 1.0678 -0.0082 179.995 -179.9122 0.091 -0.0169 179.971 -179.935 0.053 0.0077 179.9301 -179.6822 0.2402 0.0054 -179.917 -179.9978 0.0798 0.0133 179.995 -179.9746 0.0071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5104 LenP2D= 17469. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 9.55D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00318 0.01910 0.01983 0.02042 0.02070 0.02128 0.02155 0.02156 0.02156 0.02156 0.02157 0.02158 0.02161 0.02169 0.02196 0.02238 0.02260 0.02286 0.02306 0.02652 0.02888 0.15207 0.16000 0.16000 0.16000 0.16001 0.16002 0.16006 0.16012 0.16023 0.16164 0.16370 0.21891 0.21999 0.22010 0.22093 0.22925 0.23283 0.23324 0.24987 0.25089 0.27708 0.35096 0.35133 0.35228 0.35263 0.35268 0.35277 0.35291 0.35337 0.35434 0.35505 0.36665 0.38635 0.40947 0.42158 0.42597 0.43430 0.44328 0.45776 0.46509 0.46708 0.46979 0.48354 0.48516 0.53396 0.53728 0.56482 RFO step: Lambda=-2.60675658D-07. 1 2 3 0.00195644 0.00000243 0.00000000 0.00000178 0.00000109 0.00000109 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.57134 2.58680 2.78158 2.69620 2.69352 2.77761 2.69261 2.70114 2.59017 2.07747 2.07855 2.66107 2.07044 2.66520 2.07360 2.66359 2.07292 2.67769 2.07094 2.67168 2.07042 2.07143 2.07018 2.67106 2.06850 2.07050 2.05351 2.15601 2.06916 2.05801 2.08823 2.16443 2.03053 2.21400 1.99981 2.06937 2.21051 2.00041 2.07226 2.10914 2.09537 2.07868 2.11655 2.07802 2.08861 2.09620 2.08658 2.10041 2.10279 2.08933 2.09106 2.09550 2.09205 2.09563 2.17058 2.00663 2.10598 2.08438 2.09872 2.10009 2.07185 2.11321 2.09812 2.14369 2.02314 2.11635 -0.00049 3.14144 -0.00052 3.14128 -0.00080 3.14045 3.14116 -0.00077 -3.14070 0.00074 0.00052 -3.14123 3.14089 -0.00049 -0.00035 3.14146 3.13675 -0.00426 -0.00488 3.13730 3.14126 -0.00044 -0.00030 3.14118 -3.14067 0.00057 0.00089 -3.14106 3.14139 -0.00080 0.00016 3.14114 -0.00026 3.14141 3.14149 -0.00003 -0.00009 3.14144 3.14129 -0.00037 -0.00060 3.14053 3.14110 -0.00096 -0.00018 3.14144 3.14133 -0.00023 0.00036 -3.14126 -3.14117 0.00040 0.00106 -3.14076 -3.14008 0.00130 -0.00019 0.00000 -0.00014 0.00003 0.00008 -0.00006 0.00000 0.00014 0.00006 0.00000 0.00001 -0.00006 0.00000 -0.00008 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00004 0.00000 -0.00004 -0.00002 0.00007 -0.00005 0.00005 0.00000 -0.00005 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00003 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00004 -0.00001 -0.00026 0.00002 -0.00056 0.00013 0.00032 -0.00005 0.00012 0.00016 0.00006 0.00003 0.00008 -0.00022 0.00006 -0.00014 0.00003 -0.00004 -0.00003 0.00005 0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00008 0.00034 -0.00015 -0.00019 -0.00008 0.00013 -0.00005 0.00023 0.00003 -0.00026 0.00004 0.00001 -0.00005 0.00002 -0.00045 0.00043 0.00012 -0.00035 0.00022 -0.00006 -0.00026 0.00032 0.00012 -0.00002 -0.00010 -0.00004 0.00002 0.00002 0.00000 0.00035 -0.00035 -0.00003 -0.00006 0.00009 0.00007 0.00026 -0.00033 -0.00007 0.00010 -0.00003 0.00041 -0.00037 0.00032 -0.00015 -0.00166 -0.00137 -0.00189 -0.00159 -0.00063 -0.00112 -0.00041 -0.00090 0.00050 0.00050 0.00029 0.00029 0.00273 0.00277 0.00287 0.00291 0.00032 0.00046 0.00018 0.00033 -0.00079 0.00003 -0.00065 0.00017 -0.00012 -0.00016 -0.00043 -0.00047 0.00016 0.00001 0.00065 0.00049 0.00008 0.00008 0.00008 0.00008 0.00047 0.00040 0.00032 0.00025 0.00022 0.00021 0.00038 0.00036 -0.00034 -0.00033 -0.00034 -0.00032 -0.00075 -0.00026 -0.00068 -0.00019 -0.00020 -0.00003 0.00003 0.00000 -0.00004 -0.00018 -0.00007 0.00021 0.00009 0.00000 -0.00003 0.00003 -0.00004 -0.00008 0.00000 -0.00008 0.00005 -0.00004 -0.00001 0.00006 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00012 0.00013 -0.00001 -0.00001 0.00013 -0.00012 0.00006 0.00010 -0.00016 0.00002 -0.00004 0.00003 0.00007 0.00015 -0.00022 -0.00003 0.00000 0.00003 0.00007 0.00008 -0.00015 -0.00009 0.00014 -0.00006 0.00005 -0.00002 -0.00002 0.00006 -0.00015 0.00009 0.00001 -0.00008 0.00007 -0.00001 -0.00008 0.00009 0.00002 -0.00007 0.00006 0.00012 0.00044 0.00026 0.00030 -0.00003 -0.00012 0.00036 0.00027 0.00040 0.00054 0.00001 0.00015 -0.00036 -0.00053 0.00001 -0.00016 0.00145 0.00118 0.00142 0.00115 0.00013 0.00005 0.00015 0.00007 -0.00029 -0.00063 -0.00032 -0.00066 0.00009 0.00037 0.00019 0.00047 0.00002 -0.00008 -0.00011 -0.00021 -0.00007 0.00006 0.00010 0.00023 0.00018 0.00041 0.00027 0.00049 -0.00008 -0.00008 0.00002 0.00002 0.00010 0.00010 -0.00003 -0.00002 -0.00041 -0.00045 -0.00063 -0.00067 -0.00046 -0.00001 -0.00053 0.00013 0.00028 -0.00023 0.00005 0.00037 0.00015 0.00003 0.00004 -0.00018 0.00002 -0.00021 0.00003 -0.00012 0.00002 0.00001 0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00007 0.00023 -0.00003 -0.00020 -0.00010 0.00026 -0.00016 0.00029 0.00013 -0.00042 0.00006 -0.00004 -0.00002 0.00009 -0.00030 0.00021 0.00009 -0.00034 0.00025 0.00001 -0.00018 0.00017 0.00003 0.00012 -0.00015 0.00000 0.00000 -0.00001 0.00007 0.00019 -0.00026 -0.00001 -0.00014 0.00016 0.00005 0.00018 -0.00024 -0.00005 0.00002 0.00002 0.00053 0.00007 0.00057 0.00015 -0.00170 -0.00149 -0.00152 -0.00132 -0.00023 -0.00058 -0.00040 -0.00075 0.00014 -0.00004 0.00030 0.00013 0.00417 0.00395 0.00429 0.00406 0.00044 0.00051 0.00033 0.00040 -0.00109 -0.00060 -0.00097 -0.00049 -0.00003 0.00021 -0.00024 0.00000 0.00018 -0.00007 0.00054 0.00028 0.00001 0.00014 0.00019 0.00031 0.00066 0.00081 0.00059 0.00075 0.00014 0.00013 0.00040 0.00038 -0.00024 -0.00022 -0.00036 -0.00035 -0.00116 -0.00071 -0.00131 -0.00087 2.57088 2.58679 2.78106 2.69633 2.69380 2.77738 2.69267 2.70151 2.59032 2.07751 2.07859 2.66089 2.07046 2.66499 2.07364 2.66347 2.07294 2.67771 2.07095 2.67172 2.07042 2.07144 2.07016 2.67105 2.06852 2.07046 2.05358 2.15624 2.06913 2.05781 2.08813 2.16468 2.03037 2.21430 1.99994 2.06895 2.21057 2.00038 2.07223 2.10923 2.09507 2.07889 2.11664 2.07768 2.08887 2.09621 2.08640 2.10058 2.10282 2.08945 2.09091 2.09551 2.09205 2.09563 2.17066 2.00682 2.10571 2.08436 2.09858 2.10025 2.07191 2.11339 2.09789 2.14365 2.02316 2.11638 0.00004 3.14151 0.00005 3.14143 -0.00250 3.13896 3.13964 -0.00209 -3.14093 0.00015 0.00012 3.14120 3.14103 -0.00052 -0.00004 3.14159 3.14092 -0.00031 -0.00059 3.14136 -3.14149 0.00006 0.00003 3.14158 3.14143 -0.00003 -0.00009 -3.14155 3.14137 -0.00059 -0.00008 3.14114 -0.00008 3.14134 -3.14116 0.00025 -0.00008 3.14157 3.14148 -0.00006 0.00005 3.14134 -3.14150 -0.00021 -0.00004 3.14156 -3.14146 0.00015 0.00012 -3.14149 -3.14153 0.00005 -0.00010 -3.14147 -3.14139 0.00043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000033 0.008198 0.001956 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.111492e-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 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 11 14 4 6 7 5 8 11 5 15 16 9 17 10 18 13 19 12 20 12 21 22 23 14 24 25 1.3607 1.3689 1.4719 1.4268 1.4254 1.4698 1.4249 1.4294 1.3707 1.0994 1.0999 1.4082 1.0956 1.4104 1.0973 1.4095 1.0969 1.417 1.0959 1.4138 1.0956 1.0962 1.0955 1.4135 1.0946 1.0957 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 11 4 4 6 5 5 8 2 2 5 3 3 4 2 2 9 2 2 10 3 3 13 6 6 12 7 7 12 1 1 3 9 9 10 8 8 14 1 1 13 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 6 7 7 8 11 11 5 15 15 4 16 16 9 17 17 10 18 18 13 19 19 12 20 20 12 21 21 3 22 22 10 23 23 14 24 24 13 25 25 117.6577 123.5304 118.554 117.9155 119.6467 124.0125 116.3409 126.853 114.5806 118.5663 126.6531 114.6153 118.7316 120.8448 120.0559 119.0993 121.2693 119.062 119.6687 120.1032 119.5522 120.3447 120.481 119.7098 119.8092 120.0635 119.8656 120.0709 124.3653 114.9712 120.6635 119.4259 120.2478 120.3263 118.7084 121.0779 120.2137 122.8245 115.9175 121.2581 -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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 14 14 11 11 6 6 7 7 4 4 7 7 4 4 6 6 8 8 11 11 5 5 11 11 5 5 8 8 2 2 15 15 2 2 17 17 2 2 18 18 3 3 19 19 6 6 20 20 7 7 21 21 8 8 24 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 11 11 14 14 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 8 8 8 8 11 11 11 11 5 5 5 5 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 3 22 13 25 5 15 5 15 9 17 9 17 10 18 10 18 4 16 4 16 13 19 13 19 1 22 1 22 3 16 3 16 12 20 12 20 12 21 12 21 14 24 14 24 10 23 10 23 9 23 9 23 1 25 1 -0.0279 179.9912 -0.0297 179.9823 -0.046 179.9345 179.9755 -0.0441 -179.9489 0.0421 0.0298 180.0209 179.96 -0.0279 -0.0198 179.9923 179.7226 -0.244 -0.2797 179.7538 -180.0193 -0.0255 -0.0172 179.9766 180.0529 0.0328 0.0507 -179.9694 179.9886 -0.0461 0.0089 179.9742 -0.015 179.9893 -180.0062 -0.0018 -0.0051 179.9911 179.9827 -0.0211 -0.0345 179.9389 -180.0282 -0.0549 -0.0106 179.991 -180.0149 -0.0133 0.0205 -179.9811 -179.9757 0.0227 0.0605 -179.9521 -179.913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999995 AuxInfo=1/0/N:12,9,10,13,6,7,8,4,5,14,11,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:25N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s3;s6;s7;s1s3;s9s10;s8;s1s13;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.745586 0.000000 2.433038 3.822720 0.000000 4.298913 1.454636 2.463944 0.000000 3.734421 2.491685 1.433490 1.354886 0.000000 6.540283 1.394906 4.378285 2.467897 2.956799 0.000000 6.565270 1.394747 4.915985 2.467882 3.712978 2.415907 0.000000 2.795261 4.951063 1.399903 3.710425 2.474337 5.287221 6.106762 0.000000 7.913997 2.416127 5.768967 3.747081 4.342350 1.394918 2.789851 6.646668 0.000000 7.934736 2.415998 6.187009 3.747084 4.888746 2.789691 1.395013 7.315500 2.416026 0.000000 1.351844 4.397733 1.394992 2.954930 2.470184 5.203128 5.263136 2.378344 6.570149 6.617843 0.000000 8.527712 2.789733 6.544801 4.244369 5.141350 2.415904 2.416048 7.547022 1.394849 1.394843 7.178228 0.000000 2.417589 6.204042 2.421098 4.868544 3.742984 6.629444 7.288863 1.390535 8.003050 8.557313 2.728684 8.870512 0.000000 1.352029 6.482447 2.746859 5.049580 4.179957 7.112864 7.430685 2.378385 8.506385 8.773937 2.297592 9.249387 1.385508 0.000000 3.953500 2.144758 2.726629 1.086645 2.126213 3.385149 2.634470 4.077572 4.545312 4.017612 2.693369 4.795797 5.022226 4.917977 0.000000 4.549216 2.757250 2.133175 2.127053 1.086115 2.701890 4.095602 2.659615 4.021337 5.064100 3.388328 5.034148 4.036853 4.757633 3.093050 0.000000 6.304347 2.182369 4.045009 2.731354 2.709998 1.085914 3.417395 4.764049 2.124223 3.874535 5.026608 3.380586 6.113140 6.723170 3.764704 2.143008 0.000000 6.321829 2.166480 5.003166 2.703613 4.021916 3.408492 1.087327 6.250516 3.877037 2.143631 5.108737 3.393986 7.306195 7.283389 2.430861 4.623407 4.332887 0.000000 3.882813 5.064342 2.167046 4.039472 2.722364 5.161366 6.286318 1.087716 6.442417 7.374488 3.379360 7.441433 2.140463 3.364264 4.625883 2.470901 4.525624 6.572587 0.000000 8.628270 3.400644 6.406988 4.620483 5.004859 2.154647 3.875952 7.147642 1.086110 3.399995 7.307546 2.153721 8.516552 9.124428 5.496413 4.489928 2.436176 4.963123 6.820182 0.000000 8.662043 3.400309 7.066134 4.620228 5.831946 3.875794 2.154401 8.226765 3.400169 1.086102 7.383670 2.153986 9.425398 9.563911 4.709050 6.082554 4.960544 2.464052 8.330366 4.296699 0.000000 2.033516 4.077908 2.181584 2.727781 2.751213 5.042776 4.749950 3.389908 6.337454 6.107110 1.085526 6.789366 3.811011 3.242694 2.151316 3.784840 5.047293 4.483107 4.320475 7.156811 6.791835 0.000000 9.611964 3.875822 7.617872 5.330458 6.206291 3.400152 3.400265 8.590774 2.154073 2.154039 8.262338 1.086090 9.927105 10.329957 5.862719 6.038291 4.270031 4.287841 8.435800 2.480315 2.480684 7.859627 0.000000 3.390776 7.103677 3.409492 5.825705 4.629740 7.421968 8.221855 2.159126 8.766336 9.453184 3.812326 9.694595 1.083959 2.155245 6.049420 4.748342 6.827030 8.278708 2.475883 9.202617 10.340185 4.893741 10.730496 0.000000 2.062267 7.541723 3.831022 6.100077 5.263619 8.192515 8.450757 3.374316 9.586289 9.807971 3.261372 10.316696 2.153017 1.084923 5.895527 5.831759 7.795951 8.245280 4.277004 10.202627 10.570261 4.090672 11.399013 2.500364 0.000000 2.7226532 0.2684470 0.2494858 -9.91657 -9.91398 -9.91065 -9.90984 -9.90731 -9.90711 -9.90661 -9.90638 -9.90546 -0.87457 -0.79707 -0.76318 -0.72933 -0.70600 -0.68657 -0.65834 -0.59569 -0.57742 -0.56097 -0.54649 -0.51473 -0.47737 -0.47375 -0.44215 -0.43235 -0.41442 -0.40234 -0.39729 -0.38367 -0.38006 -0.36571 -0.35840 -0.34508 -0.33967 -0.32497 -0.30764 -0.30529 -0.29270 -0.26155 -0.24943 -0.23471 -0.20165 -0.19641 -0.08721 -0.05868 -0.04081 -0.02678 0.01768 0.08390 0.09109 0.09908 0.10563 0.11558 0.12516 0.13238 0.13639 0.13855 0.14576 0.15236 0.17474 0.17887 0.19618 0.20512 0.21983 0.22331 0.23514 0.23653 0.24582 0.25655 0.26279 0.26959 0.27286 0.28871 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106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -13.99661 -9.93028 -9.92964 -9.92298 -9.91988 -9.91657 -9.91398 -9.91065 -9.90984 -9.90731 -9.90711 -9.90661 -9.90638 -9.90546 -0.87457 -0.79707 -0.76318 -0.72933 -0.70600 -0.68657 -0.65834 -0.59569 -0.57742 -0.56097 -0.54649 -0.51473 -0.47737 -0.47375 -0.44215 -0.43235 -0.41442 -0.40234 -0.39729 -0.38367 -0.38006 -0.36571 -0.35840 -0.34508 -0.33967 -0.32497 -0.30764 -0.30529 -0.29270 -0.26155 -0.24943 -0.23471 -0.20165 -0.19641 -0.08721 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6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.15978 0.83029 0.89428 0.73541 0.96159 1.11008 0.85154 -0.08607 0.25367 0.27226 1.17432 0.81387 0.76133 0.36918 0.92542 0.91482 0.79399 -0.13892 -0.24043 0.13814 1.17429 0.81387 0.76206 0.35678 0.93736 0.91307 0.79480 -0.17155 -0.20387 0.15193 1.17436 0.81387 0.75464 0.55027 0.92412 0.94822 0.75367 0.02954 0.13610 0.24364 1.17431 0.81390 0.75099 0.54486 0.92255 0.94727 0.77550 0.02980 0.11857 0.24597 1.17433 0.81398 0.75257 0.53853 0.93636 0.91226 0.78946 0.10406 0.14997 0.22361 1.17434 0.81402 0.75307 0.53517 0.93162 0.92034 0.78393 0.07914 0.18708 0.23203 1.17436 0.81402 0.75688 0.52032 0.93611 0.92273 0.76993 0.02617 0.19453 0.22480 1.17438 0.81408 0.75535 0.51617 0.92824 0.92082 0.77570 0.00014 0.14447 0.22529 1.17438 0.81411 0.75560 0.51494 0.93347 0.91566 0.77637 0.04724 0.08742 0.22286 1.17435 0.81397 0.76207 0.53841 0.89231 0.93015 0.78904 0.18568 0.20573 0.21506 1.17438 0.81412 0.75685 0.51165 0.94643 0.90204 0.77590 0.15111 0.00455 0.20553 1.17435 0.81411 0.75690 0.48871 0.93837 0.92054 0.78304 0.03428 0.05961 0.22035 1.17438 0.81416 0.76877 0.48312 0.94855 0.88647 0.77268 0.15870 0.15722 0.20876 0.52169 0.24486 0.52159 0.24774 0.52168 0.24234 0.51991 0.23859 0.51977 0.23460 0.52083 0.24678 0.52053 0.24574 0.52331 0.22064 0.52023 0.24422 0.51827 0.24380 0.52206 0.23062 -1.6355 -2.2498 0.7859 2.8903 -74.9594 -75.9643 -86.8516 -9.9733 3.6177 2.2380 4.2990 3.2942 -7.5932 -9.9733 3.6177 2.2380 -26.4961 -10.1424 -1.3905 -20.5688 -40.5866 19.8966 2.9924 -0.0765 4.7380 -10.3135 -4491.9532 -523.5826 -162.2164 -150.4320 58.3708 -44.3403 8.3450 -4.7898 -2.2171 -931.0941 -944.6588 -117.8007 37.9130 20.1167 -2.8060 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999995 AuxInfo=1/0/N:12,9,10,13,6,7,8,4,5,14,11,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:25N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s3;s6;s7;s1s3;s9s10;s8;s1s13;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.920921 0.000000 2.467863 3.918972 0.000000 4.449306 1.471949 2.538611 0.000000 3.821153 2.542723 1.469849 1.370660 0.000000 6.832540 1.426767 4.553028 2.553906 3.083530 0.000000 6.699422 1.425350 5.025139 2.490770 3.790668 2.443659 0.000000 2.833853 5.042316 1.424870 3.797836 2.502527 5.382816 6.275304 0.000000 8.207719 2.465535 5.958695 3.834920 4.488850 1.408178 2.816518 6.775601 0.000000 8.100828 2.471367 6.330785 3.798325 5.005527 2.825925 1.410365 7.507957 2.444396 0.000000 1.360693 4.560296 1.429383 3.088830 2.560089 5.499702 5.366574 2.425034 6.863213 6.760871 0.000000 8.775442 2.858468 6.731175 4.329409 5.293665 2.452565 2.446576 7.729606 1.416973 1.413794 7.414866 0.000000 2.443224 6.328540 2.455934 4.989950 3.795710 6.768076 7.479391 1.409513 8.167437 8.769462 2.766740 9.078743 0.000000 1.368874 6.658019 2.803138 5.211841 4.272973 7.355689 7.619469 2.428707 8.761782 8.987873 2.335489 9.502091 1.413465 0.000000 4.088846 2.172892 2.782016 1.099352 2.127992 3.489427 2.622709 4.188210 4.638411 4.031975 2.780987 4.863135 5.171135 5.089761 0.000000 4.639346 2.790387 2.171883 2.130251 1.099919 2.780279 4.192652 2.643576 4.150264 5.207427 3.494691 5.196907 4.049972 4.832465 3.099354 0.000000 6.625204 2.191329 4.205357 2.802475 2.808172 1.095630 3.443669 4.776301 2.164259 3.921431 5.362556 3.438049 6.185374 6.951103 3.876046 2.141320 0.000000 6.359664 2.180638 5.057137 2.682787 4.053263 3.438836 1.097304 6.415523 3.913820 2.173770 5.097726 3.438682 7.488375 7.422557 2.341306 4.693473 4.354154 0.000000 3.930795 5.101748 2.185253 4.082933 2.712285 5.143109 6.448687 1.096943 6.476054 7.558331 3.428825 7.576697 2.179965 3.429848 4.710246 2.383970 4.356755 6.765443 0.000000 8.965339 3.454860 6.615343 4.721470 5.164398 2.171084 3.912409 7.260236 1.095893 3.437819 7.648027 2.180064 8.669067 9.397177 5.611389 4.621524 2.484150 5.009712 6.807237 0.000000 8.785887 3.459669 7.199481 4.664843 5.945525 3.921533 2.174499 8.440488 3.439836 1.095618 7.479495 2.179792 9.653890 9.764694 4.700886 6.237745 5.017048 2.499097 8.560568 4.346623 0.000000 2.076625 4.228579 2.200644 2.831239 2.824080 5.379565 4.771194 3.434436 6.658633 6.181470 1.096153 7.007850 3.861783 3.303496 2.159426 3.896944 5.463667 4.321220 4.360253 7.549967 6.785507 0.000000 9.870137 3.953955 7.817479 5.424829 6.372612 3.444464 3.440921 8.787447 2.184446 2.182422 8.509659 1.095491 10.148001 10.593890 5.936528 6.220436 4.339161 4.344921 8.587487 2.513603 2.515919 8.088101 0.000000 3.423199 7.227335 3.455647 5.952522 4.685757 7.525880 8.440565 2.185802 8.901735 9.690775 3.860737 9.902277 1.094602 2.180184 6.216115 4.751656 6.833699 8.512372 2.528743 9.306209 10.611258 4.955124 10.951221 0.000000 2.094126 7.733847 3.898106 6.278816 5.367933 8.450990 8.655720 3.433939 9.856775 10.036225 3.308535 10.583658 2.192159 1.095662 6.089087 5.915439 8.040507 8.401874 4.354610 10.490987 10.784360 4.165624 11.676768 2.532847 0.000000 2.6712773 0.2571151 0.2345406 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5061 LenP2D= 17300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 9.77D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -555.761046012166 -555.836153026548 -0.075107014382 -555.934541420270 -0.098388393722 -555.936170024949 -0.001628604679 -555.942808778972 -0.006638754023 -555.943125227082 -0.000316448110 -555.943144672570 -0.000019445488 -555.943148937375 -0.000004264805 -555.943194544289 -0.000045606915 -555.943194617314 -0.000000073024 -555.943194631429 -0.000000014115 -555.943194676530 -0.000000045101 -555.943194679167 -0.000000002637 -555.943194679364 -0.000000000198 -555.943194679369 -0.000000000005 -555.943194679388 -0.000000000018 -555.943194679 16 5.539559236397e+02 -2.770603422097e+03 9.209268014905e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.43463693e-01 -8.85124654e-01 3.09195398e-01 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.000273222 0.007159543 -0.002070115 0.022389556 -0.001040298 -0.000405273 0.001182846 -0.001823885 0.002384754 -0.007160349 0.003545085 0.000141174 -0.005652582 -0.003345552 -0.000095753 -0.012026124 -0.017636829 -0.005573407 -0.008283799 0.012803211 0.002682695 -0.000589435 -0.017690116 0.004210793 -0.000252618 -0.009646814 -0.002749608 -0.005414146 0.008972799 0.003859777 0.008736819 0.023826541 -0.008948743 -0.015226201 -0.001338612 0.000687232 0.001692389 -0.011703559 0.004214758 0.020686815 0.012450841 -0.002679090 0.005730275 0.006641730 0.002253408 -0.005563058 -0.007066927 0.001817188 0.007320421 -0.001274462 -0.001595807 0.004880966 0.004618909 0.001424539 -0.004580483 -0.004922253 0.001615754 -0.002429713 -0.005737992 -0.002280332 -0.004092039 0.004681357 0.001951409 -0.008366161 0.002106439 -0.002293106 -0.006655417 -0.000880667 -0.000229139 0.005242253 -0.004053588 0.001754007 0.008156565 0.001355099 -0.000077117 0.023826541 0.007580777 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -555.954293936926 -555.954443916564 -0.000149979638 -555.954444276879 -0.000000360315 -555.954490256153 -0.000045979275 -555.954488635076 0.000001621077 -555.954490633048 -0.000001997972 -555.954490630989 0.000000002058 -555.954490652527 -0.000000021537 -555.954490653212 -0.000000000686 -555.954490653243 -0.000000000031 -555.954490653246 -0.000000000003 -555.954490653 11 5.530339384515e+02 -2.741989105137e+03 9.071446479101e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.001269 -9.938258 -9.937084 -9.932574 -9.926088 -9.926075 -9.920643 -9.918490 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6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.15981 0.83030 0.89350 0.74514 0.95511 1.14507 0.81001 -0.07697 0.24792 0.28750 1.17439 0.81394 0.75894 0.41014 0.90995 0.91879 0.76748 -0.13140 -0.32171 0.20858 1.17438 0.81394 0.75914 0.40715 0.91629 0.91866 0.76421 -0.15931 -0.26851 0.21572 1.17439 0.81389 0.75225 0.56756 0.91433 0.94041 0.75133 0.01842 0.14173 0.24418 1.17436 0.81392 0.74857 0.56932 0.90808 0.93714 0.76868 0.02033 0.11548 0.24997 1.17438 0.81402 0.75127 0.55902 0.92722 0.92465 0.76001 0.10112 0.13427 0.24288 1.17440 0.81403 0.75324 0.55528 0.92370 0.92829 0.75449 0.07743 0.16518 0.25275 1.17441 0.81404 0.75674 0.53783 0.92696 0.93473 0.74115 0.02276 0.17134 0.24204 1.17442 0.81411 0.75509 0.52819 0.91721 0.93549 0.75087 -0.00452 0.11764 0.24616 1.17441 0.81413 0.75474 0.53186 0.92478 0.92927 0.75143 0.04658 0.06607 0.24332 1.17439 0.81403 0.75995 0.55753 0.88410 0.94681 0.75493 0.17132 0.19664 0.22078 1.17443 0.81416 0.75645 0.53224 0.93887 0.90962 0.75042 0.14457 -0.02272 0.24418 1.17440 0.81414 0.75646 0.51215 0.92865 0.93102 0.75350 0.03378 0.04115 0.24450 1.17443 0.81420 0.76833 0.50393 0.93986 0.88557 0.75264 0.14711 0.13872 0.22639 0.51723 0.26414 0.51695 0.27318 0.51804 0.25936 0.51596 0.25506 0.51530 0.24903 0.51597 0.25748 0.51594 0.25525 0.51886 0.24006 0.51555 0.25314 0.51377 0.25566 0.51607 0.24099 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N C C C C C C C C C C C C C H H H H H H H H H H H 0.002625 0.490905 0.458324 -0.318502 -0.305856 -0.388853 -0.398797 -0.321991 -0.234658 -0.236595 -0.480477 -0.242198 -0.189750 -0.351183 0.218630 0.209865 0.222608 0.228984 0.235669 0.226549 0.228808 0.241076 0.231308 0.230569 0.242939 0.00000 -6.63913599e-01 -9.28017884e-01 -4.23651472e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6875 -2.3588 -0.1077 2.9023 -74.0069 -74.9792 -89.1719 -10.9622 -0.2674 0.3816 5.3791 4.4068 -9.7859 -10.9622 -0.2674 0.3816 -30.3992 -14.5979 -8.3100 -25.8265 -46.1913 -4.6431 5.8282 1.5597 -3.4066 -2.3205 -4687.2478 -579.0727 -101.7839 -198.2455 -28.2739 -74.5010 -8.6132 -35.0884 -11.7162 -978.3050 -1009.7544 -132.3291 -2.3840 -13.9765 0.9226 0 -555.9544907 5.525E-9 7.768E-5 3.9992167,3.2763513,-7.275568,-8.1501569,-0.1988119,0.2837333 C01 [X(C13H11N1)] -0.6639136 -0.9280179 -0.0423651 @ -0.000194794 -0.000050366 -0.000008648 0.000259759 -0.000002030 0.000009731 -0.000192661 -0.000111114 0.000000320 -0.000243009 -0.000022446 -0.000037463 0.000147100 -0.000004341 0.000040604 -0.000121325 -0.000024387 0.000004277 -0.000183900 0.000044209 -0.000008841 0.000069206 0.000018915 -0.000014367 0.000076642 -0.000002039 0.000010746 0.000087904 0.000013211 0.000003842 0.000313371 0.000159150 -0.000023417 -0.000019174 0.000013282 -0.000005852 -0.000067908 -0.000000360 0.000002845 0.000027969 -0.000010693 0.000056407 0.000027637 -0.000003117 0.000006291 -0.000000449 -0.000008561 0.000018290 0.000015804 0.000008847 -0.000007504 0.000031426 -0.000004321 0.000005517 -0.000015343 -0.000001448 0.000008152 -0.000017195 0.000005064 -0.000003853 0.000000303 0.000000608 -0.000012788 -0.000011593 -0.000010168 -0.000019883 0.000005229 -0.000015729 0.000008107 0.000016801 0.000010590 -0.000043141 -0.000011799 -0.000002757 0.000010627 170.14579999999995 AuxInfo=1/0/N:12,9,10,13,6,7,8,4,5,14,11,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:25N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s3;s6;s7;s1s3;s9s10;s8;s1s13;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000138413 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.14579999999995 0 1 AuxInfo=1/0/N:12,9,10,13,6,7,8,4,5,14,11,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:25N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s3;s6;s7;s1s3;s9s10;s8;s1s13;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26992.inp" -scrdir="/scratch/" chk=000138413-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 000138413 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000326 0.000080 0.013384 0.004461 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.380928e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 725.8560372092 162 380 162 48 48 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999995 AuxInfo=1/0/N:12,9,10,13,6,7,8,4,5,14,11,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:25N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s3;s6;s7;s1s3;s9s10;s8;s1s13;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.920921 0.000000 2.467863 3.918972 0.000000 4.449306 1.471949 2.538611 0.000000 3.821153 2.542724 1.469848 1.370660 0.000000 6.832540 1.426767 4.553027 2.553906 3.083530 0.000000 6.699422 1.425349 5.025139 2.490770 3.790668 2.443658 0.000000 2.833853 5.042317 1.424870 3.797836 2.502527 5.382817 6.275304 0.000000 8.207719 2.465535 5.958695 3.834920 4.488850 1.408178 2.816517 6.775601 0.000000 8.100828 2.471366 6.330785 3.798325 5.005528 2.825925 1.410365 7.507958 2.444395 0.000000 1.360693 4.560296 1.429384 3.088830 2.560088 5.499702 5.366574 2.425034 6.863213 6.760871 0.000000 8.775442 2.858468 6.731175 4.329409 5.293665 2.452565 2.446576 7.729607 1.416974 1.413794 7.414866 0.000000 2.443224 6.328540 2.455935 4.989950 3.795709 6.768076 7.479391 1.409512 8.167437 8.769463 2.766741 9.078743 0.000000 1.368873 6.658019 2.803138 5.211841 4.272972 7.355689 7.619469 2.428707 8.761781 8.987873 2.335489 9.502091 1.413466 0.000000 4.088846 2.172891 2.782016 1.099352 2.127991 3.489427 2.622709 4.188210 4.638411 4.031976 2.780986 4.863136 5.171135 5.089761 0.000000 4.639346 2.790387 2.171882 2.130251 1.099919 2.780279 4.192652 2.643577 4.150264 5.207427 3.494691 5.196907 4.049972 4.832465 3.099354 0.000000 6.625204 2.191329 4.205357 2.802475 2.808172 1.095631 3.443669 4.776301 2.164260 3.921431 5.362556 3.438050 6.185373 6.951102 3.876046 2.141320 0.000000 6.359665 2.180638 5.057137 2.682788 4.053264 3.438836 1.097304 6.415524 3.913820 2.173770 5.097726 3.438682 7.488375 7.422557 2.341307 4.693473 4.354154 0.000000 3.930794 5.101748 2.185252 4.082933 2.712284 5.143108 6.448686 1.096943 6.476054 7.558331 3.428825 7.576697 2.179964 3.429848 4.710245 2.383970 4.356755 6.765443 0.000000 8.965338 3.454859 6.615342 4.721469 5.164398 2.171083 3.912408 7.260236 1.095892 3.437818 7.648026 2.180064 8.669067 9.397176 5.611388 4.621524 2.484150 5.009711 6.807237 0.000000 8.785887 3.459668 7.199480 4.664842 5.945525 3.921533 2.174499 8.440488 3.439836 1.095618 7.479494 2.179791 9.653889 9.764693 4.700885 6.237745 5.017048 2.499096 8.560567 4.346622 0.000000 2.076625 4.228579 2.200643 2.831239 2.824080 5.379564 4.771194 3.434435 6.658632 6.181470 1.096152 7.007850 3.861783 3.303495 2.159426 3.896944 5.463667 4.321220 4.360253 7.549966 6.785506 0.000000 9.870137 3.953955 7.817479 5.424829 6.372613 3.444464 3.440921 8.787447 2.184447 2.182422 8.509659 1.095490 10.148001 10.593889 5.936528 6.220437 4.339162 4.344920 8.587487 2.513603 2.515919 8.088101 0.000000 3.423200 7.227336 3.455648 5.952522 4.685757 7.525880 8.440565 2.185802 8.901735 9.690775 3.860738 9.902278 1.094602 2.180185 6.216116 4.751656 6.833699 8.512372 2.528743 9.306209 10.611258 4.955125 10.951221 0.000000 2.094126 7.733848 3.898106 6.278817 5.367933 8.450990 8.655721 3.433938 9.856776 10.036225 3.308535 10.583659 2.192159 1.095663 6.089088 5.915439 8.040507 8.401874 4.354610 10.490987 10.784360 4.165625 11.676769 2.532847 0.000000 C13H11N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999995 AuxInfo=1/0/N:12,9,10,13,6,7,8,4,5,14,11,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:25N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s3;s6;s7;s1s3;s9s10;s8;s1s13;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.6712774 0.2571151 0.2345406 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= 5671 NPrTT= 29247 LenC2= 5061 LenP2D= 17300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 9.77D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -555.791821180513 -555.856725187978 -0.064904007465 -555.941655143126 -0.084929955148 -555.943408582662 -0.001753439536 -555.953853426820 -0.010444844158 -555.954413488486 -0.000560061666 -555.954440380370 -0.000026891883 -555.954446270676 -0.000005890306 -555.954492860064 -0.000046589389 -555.954492944319 -0.000000084255 -555.954492977882 -0.000000033563 -555.954493041195 -0.000000063313 -555.954493043922 -0.000000002727 -555.954493044013 -0.000000000090 -555.954493044014 -0.000000000001 -555.954493044025 -0.000000000011 -555.954493044 16 5.530339347910e+02 -2.741989099460e+03 9.071446344155e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 939524096 MDV= 852258347 LenX= 852258347 LenY= 852231662 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89339008. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.02D-15 1.28D-09 XBig12= 1.14D+03 3.04D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.02D-15 1.28D-09 XBig12= 1.42D+02 3.04D+00. 75 vectors produced by pass 2 Test12= 7.02D-15 1.28D-09 XBig12= 1.05D+00 1.18D-01. 75 vectors produced by pass 3 Test12= 7.02D-15 1.28D-09 XBig12= 6.06D-04 2.52D-03. 58 vectors produced by pass 4 Test12= 7.02D-15 1.28D-09 XBig12= 8.39D-08 3.56D-05. 10 vectors produced by pass 5 Test12= 7.02D-15 1.28D-09 XBig12= 5.91D-12 2.97D-07. 2 vectors produced by pass 6 Test12= 7.02D-15 1.28D-09 XBig12= 1.25D-15 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 370 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.177 -8.597 141.323 -0.019 -0.014 56.094 617.079 -32.399 314.815 0.010 -0.030 81.641 (Enter /mnt/data/applications/G09/g09/l716.exe) PT971.400S 2017-07-12T15:25:55.000+02:00 -14.00127 -9.93826 -9.93708 -9.93257 -9.92609 -9.92608 -9.92064 -9.91849 -9.91803 -9.91436 -9.91380 -9.91341 -9.91336 -9.91288 -0.86561 -0.78719 -0.75425 -0.72294 -0.69989 -0.68229 -0.65627 -0.59313 -0.57315 -0.55828 -0.54471 -0.51074 -0.47194 -0.47092 -0.43852 -0.43195 -0.41560 -0.39995 -0.39419 -0.37935 -0.37871 -0.36197 -0.35894 -0.34004 -0.33811 -0.32812 -0.31184 -0.30308 -0.29362 -0.26085 -0.24833 -0.23393 -0.20185 -0.19574 -0.09389 -0.06226 -0.04471 -0.03348 0.01528 0.08259 0.08672 0.08763 0.09745 0.10649 0.10817 0.12646 0.13026 0.13391 0.13592 0.14717 0.16995 0.17303 0.19099 0.19696 0.21180 0.21718 0.23026 0.24568 0.24963 0.25235 0.26428 0.27062 0.27335 0.28359 0.29374 0.29466 0.30581 0.31709 0.32121 0.32730 0.33164 0.33461 0.34288 0.35526 0.36064 0.36262 0.38231 0.38334 0.39111 0.39196 0.39500 0.40334 0.40739 0.41249 0.42395 0.42684 0.43008 0.45138 0.45404 0.47203 0.48261 0.49007 0.51390 0.52160 0.52764 0.55959 0.58945 0.59300 0.60976 0.62049 0.63233 0.63533 0.64872 0.66627 0.67180 0.69837 0.72243 0.75441 0.84531 0.86049 0.88248 0.90398 0.91058 0.92185 0.93477 0.94185 0.97578 0.97989 1.01425 1.03862 1.04855 1.11280 1.13444 1.14175 1.18294 1.21465 1.24814 1.25288 1.28911 1.34390 1.36592 1.44652 1.47770 1.50006 22.26553 22.40370 22.47766 22.51473 22.54673 22.57656 22.60759 22.62596 22.66446 22.68850 22.72914 22.75887 22.78436 31.52063 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N C C C C C C C C C C C C C H H H H H H H H H H H 0.002620 0.490932 0.458331 -0.318525 -0.305876 -0.388848 -0.398809 -0.322003 -0.234661 -0.236597 -0.480464 -0.242202 -0.189750 -0.351178 0.218644 0.209879 0.222599 0.228992 0.235676 0.226550 0.228806 0.241070 0.231310 0.230567 0.242938 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N C C C C C C C C C C C C C 0.002620 0.490932 0.458331 -0.099881 -0.095997 -0.166249 -0.169818 -0.086327 -0.008112 -0.007791 -0.239394 -0.010892 0.040818 -0.108240 0.00000 6.67979911e-01 9.26058377e-01 2.98533587e-03 3.18177275e+02 -8.59678261e+00 1.41322519e+02 -1.87026188e-02 -1.43630674e-02 5.60941193e+01 -8.2759 -0.0009 -0.0008 -0.0006 0.5095 10.4188 22.7783 58.3206 76.5687 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.7002 58.3195 76.5679 88.9085 196.5391 225.8123 269.2607 283.6719 393.3155 402.4459 460.1201 461.1368 535.3033 544.6871 611.7539 615.7440 650.7289 694.3543 713.3059 763.6726 811.3360 816.7511 844.3582 859.9061 884.1701 912.2074 922.7724 937.7804 976.2884 979.0679 987.5022 987.7422 998.7596 999.1654 1025.5520 1030.5607 1084.4098 1116.7036 1173.2791 1191.9669 1195.2485 1206.8310 1241.3472 1290.7439 1307.2318 1322.0906 1342.1044 1349.5833 1387.2787 1417.0092 1440.7238 1459.8287 1487.0322 1544.5731 1579.2315 1582.2627 1610.0835 1647.4943 3087.1919 3101.0053 3119.7045 3123.8670 3125.9381 3127.6448 3136.7963 3139.1689 3149.3633 3165.1037 3166.0761 3.9011 4.9775 4.6766 3.0329 6.0081 2.2301 3.6720 5.0416 2.9938 2.7769 4.2382 3.2965 3.5109 6.8548 7.6446 6.4857 6.0281 1.7185 1.8095 1.6629 1.7356 5.9623 1.2806 4.3714 1.7569 1.3950 1.5052 1.6136 1.3503 1.2869 6.0614 1.3112 1.2879 3.7729 2.2911 2.8559 1.6289 1.6250 1.0646 1.1170 1.7391 1.7973 1.4626 2.7470 1.7079 2.8669 1.3653 1.2341 6.1131 2.1004 2.2363 2.1588 2.3628 5.0105 5.5780 5.6226 5.9207 5.3316 1.0915 1.0867 1.0869 1.0881 1.0860 1.0903 1.0910 1.0911 1.0962 1.1000 1.1015 0.0012 0.0100 0.0162 0.0141 0.1367 0.0670 0.1569 0.2390 0.2729 0.2650 0.5287 0.4130 0.5928 1.1982 1.6856 1.4488 1.5039 0.4882 0.5425 0.5714 0.6732 2.3434 0.5379 1.9045 0.8092 0.6839 0.7551 0.8361 0.7583 0.7268 3.4826 0.7537 0.7569 2.2192 1.4198 1.7871 1.1286 1.1940 0.8635 0.9351 1.4638 1.5423 1.3279 2.6964 1.7196 2.9524 1.4489 1.3243 6.9317 2.4849 2.7349 2.7106 3.0783 7.0429 8.1963 8.2937 9.0431 8.5262 6.1294 6.1569 6.2323 6.2561 6.2524 6.2842 6.3247 6.3351 6.4057 6.4929 6.5054 1.1967 0.1280 0.1343 0.0014 0.1787 0.3088 0.0005 0.6315 1.9525 0.0743 2.0863 2.8509 11.2300 13.9389 3.2643 0.2916 0.0035 44.9953 50.2948 25.0982 54.4965 0.1824 0.7090 0.4485 2.5554 0.6712 0.1507 0.0993 5.1039 24.0534 0.1152 20.4094 14.2622 5.8988 3.6250 1.7840 9.6574 7.0814 0.3719 1.1531 2.7965 0.5675 9.6566 5.5352 0.2183 2.1301 3.2233 2.1870 4.9989 6.7537 8.1348 21.3389 25.6862 4.9232 9.8651 2.5876 4.3615 13.5014 5.8179 35.3694 10.5671 10.0849 0.7400 16.7769 12.7920 5.5544 42.7560 43.4087 26.3288 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.19 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.17 0.00 0.00 -0.17 0.00 0.00 -0.18 0.00 0.00 0.18 0.00 0.00 -0.17 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 -0.01 0.00 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 0.32 0.00 0.00 -0.31 0.00 0.00 -0.31 0.00 0.00 0.32 0.00 0.00 -0.30 0.00 0.00 0.37 0.00 0.00 0.01 0.00 0.00 -0.32 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.15 0.00 0.00 0.15 0.00 0.00 0.25 0.00 0.00 0.24 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 0.06 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 0.06 0.00 0.00 -0.24 0.00 0.00 -0.14 0.00 0.00 -0.23 0.00 0.00 0.26 0.00 0.00 0.23 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