Gaussian 09 GINC-KIMIK2099 CBGUSER 000007242 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 98.08160000000001 0 1 AuxInfo=1/0/N:6,7,8,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17NC3C3C3C3CC3C3HHHHHHHHH/rB:;s1s2;s2;s3;s2;s4;s5s7;s4;s5;s6;s6;s6;s7;s8;s1;s1;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17344.inp" -scrdir="/scratch/" chk=000007242.chk nprocshared=8 mem=21GB #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 000007242 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 12 12 12 12 12 12 12 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 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 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 (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 1 1 1 2 2 2 3 4 4 5 5 6 6 6 7 7 8 3 16 17 3 4 6 5 7 9 8 10 11 12 13 8 14 15 1.4124 1.0104 1.0116 1.3948 1.3949 1.4941 1.3948 1.3949 1.0868 1.3949 1.087 1.0951 1.095 1.0956 1.3948 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 16 3 3 4 1 1 2 2 2 7 3 3 8 2 2 2 11 11 12 4 4 8 5 5 7 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 16 17 17 4 6 6 2 5 5 7 9 9 8 10 10 11 12 13 12 13 13 8 14 14 7 15 15 121.0322 119.6115 119.355 119.9996 121.1343 118.8661 120.7653 119.2358 119.9988 120.0035 120.9822 119.0143 120.0016 120.7671 119.2313 110.5447 110.5484 111.7927 109.477 107.179 107.1743 119.9928 120.0132 119.994 120.0037 120.0067 119.9896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 17 17 4 4 6 6 3 3 6 6 3 3 3 4 4 4 1 1 2 2 2 2 9 9 3 3 10 10 4 4 14 14 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 2 5 2 5 1 5 1 5 7 9 7 9 11 12 13 11 12 13 8 10 8 10 8 14 8 14 7 15 7 15 5 15 5 15 -0.2707 179.8092 -179.8467 0.2332 -179.8958 0.0237 0.1038 -179.9767 -0.0095 179.9964 179.991 -0.0032 -60.7121 60.6707 179.9776 119.2875 -119.3298 -0.0228 179.897 -0.0649 -0.0237 -179.9856 -0.0047 179.998 179.9895 -0.0077 0.0095 -179.9844 179.972 -0.0219 0.0047 179.9987 -179.998 -0.0041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 102 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 17 17 17 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= 2211 NPrTT= 11221 LenC2= 2180 LenP2D= 8232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 6.91D-04 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00844 0.01528 0.01528 0.01619 0.01963 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.07069 0.07236 0.13963 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16054 0.16554 0.21143 0.22444 0.24263 0.24771 0.25112 0.33686 0.34233 0.34246 0.34468 0.35109 0.35170 0.35277 0.35368 0.39411 0.42356 0.43452 0.45719 0.45783 0.45989 0.46485 0.46884 0.49169 RFO step: Lambda=-7.87493893D-06. 1 2 3 0.00142202 0.00000200 0.00000000 0.00000174 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.64809 1.91668 1.91872 2.70647 2.67236 2.87039 2.69087 2.67411 2.07365 2.66462 2.07440 2.09700 2.09703 2.08446 2.67325 2.06978 2.07166 2.11431 2.09946 2.06940 2.06906 2.09841 2.11572 2.09858 2.09567 2.08893 2.12768 2.07062 2.08489 2.10323 2.08647 2.09348 1.95305 1.95312 1.93543 1.87443 1.87184 1.87174 2.07745 2.10120 2.10454 2.10002 2.08595 2.09722 -0.00329 3.13869 -3.13964 0.00234 -3.14118 0.00003 0.00034 3.14155 0.00000 3.14159 -3.14152 0.00006 -1.05257 1.05223 3.14138 2.08895 -2.08944 -0.00029 3.14116 -0.00040 -0.00005 3.14157 -0.00001 3.14156 3.14159 -0.00003 0.00004 3.14157 -3.14158 -0.00005 -0.00001 -3.14154 -3.14158 0.00008 -0.00074 0.00009 -0.00004 0.00051 -0.00067 -0.00043 -0.00009 -0.00033 0.00004 -0.00050 -0.00008 -0.00007 -0.00007 -0.00014 -0.00057 -0.00022 -0.00002 0.00011 0.00029 -0.00040 -0.00010 -0.00027 0.00038 -0.00006 0.00051 -0.00045 0.00036 -0.00041 0.00006 0.00026 -0.00037 0.00010 0.00006 0.00007 0.00011 -0.00012 -0.00007 -0.00007 -0.00016 0.00005 0.00011 0.00009 -0.00011 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00217 0.00006 0.00023 0.00163 -0.00139 -0.00188 -0.00023 -0.00103 0.00069 -0.00087 0.00025 0.00039 0.00039 0.00049 -0.00002 -0.00023 0.00017 -0.00038 0.00128 -0.00090 0.00015 -0.00058 0.00043 0.00046 0.00036 -0.00082 0.00059 -0.00163 0.00103 -0.00004 -0.00135 0.00139 -0.00032 -0.00031 -0.00088 -0.00040 0.00103 0.00102 -0.00063 -0.00037 0.00099 0.00074 -0.00095 0.00021 0.00017 0.00014 -0.00017 -0.00019 -0.00007 -0.00004 -0.00008 -0.00005 0.00001 0.00001 0.00002 0.00002 0.00052 -0.00045 0.00003 0.00051 -0.00046 0.00003 0.00006 0.00004 0.00004 0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00038 0.00021 -0.00025 0.00042 -0.00043 0.00016 0.00028 0.00011 -0.00033 -0.00049 -0.00038 -0.00044 -0.00044 -0.00084 -0.00138 -0.00050 -0.00013 0.00116 0.00123 -0.00239 -0.00061 -0.00100 0.00161 -0.00082 0.00216 -0.00134 0.00151 -0.00156 0.00005 0.00158 -0.00153 -0.00005 0.00076 0.00077 0.00170 -0.00105 -0.00121 -0.00121 -0.00082 0.00074 0.00008 -0.00032 0.00015 0.00016 0.00073 0.00067 -0.00059 -0.00066 -0.00007 -0.00001 -0.00007 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00026 -0.00002 0.00012 0.00026 -0.00002 0.00012 0.00007 0.00009 0.00001 0.00003 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00003 -0.00001 -0.00006 -0.00255 0.00028 -0.00003 0.00205 -0.00182 -0.00172 0.00005 -0.00092 0.00036 -0.00136 -0.00013 -0.00005 -0.00005 -0.00035 -0.00140 -0.00074 0.00004 0.00078 0.00251 -0.00329 -0.00046 -0.00158 0.00204 -0.00036 0.00252 -0.00216 0.00211 -0.00319 0.00108 0.00154 -0.00288 0.00134 0.00044 0.00046 0.00082 -0.00145 -0.00018 -0.00019 -0.00145 0.00037 0.00108 0.00042 -0.00079 0.00037 0.00090 0.00081 -0.00076 -0.00085 -0.00014 -0.00005 -0.00015 -0.00006 0.00003 0.00001 0.00004 0.00002 0.00078 -0.00047 0.00015 0.00077 -0.00047 0.00015 0.00013 0.00013 0.00005 0.00004 0.00000 0.00001 0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00005 -0.00002 -0.00006 2.64554 1.91696 1.91869 2.70853 2.67054 2.86866 2.69092 2.67319 2.07401 2.66326 2.07428 2.09695 2.09698 2.08411 2.67185 2.06905 2.07170 2.11509 2.10198 2.06611 2.06860 2.09683 2.11776 2.09822 2.09819 2.08677 2.12979 2.06743 2.08597 2.10477 2.08360 2.09482 1.95349 1.95357 1.93625 1.87298 1.87166 1.87154 2.07600 2.10157 2.10561 2.10044 2.08515 2.09759 -0.00239 3.13950 -3.14039 0.00150 -3.14132 -0.00003 0.00019 3.14149 0.00003 -3.14159 -3.14148 0.00008 -1.05180 1.05176 3.14153 2.08972 -2.08991 -0.00014 3.14130 -0.00027 0.00000 -3.14157 -0.00001 3.14157 -3.14158 0.00000 0.00002 -3.14159 3.14159 -0.00003 -0.00002 -3.14159 3.14159 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000737 0.000221 0.006376 0.001422 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.642447e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 2 3 4 4 5 5 6 6 6 7 7 8 3 16 17 3 4 6 5 7 9 8 10 11 12 13 8 14 15 1.4013 1.0143 1.0153 1.4322 1.4142 1.5189 1.4239 1.4151 1.0973 1.4101 1.0977 1.1097 1.1097 1.103 1.4146 1.0953 1.0963 -DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0007|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0002|-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 3 3 16 3 3 4 1 1 2 2 2 7 3 3 8 2 2 2 11 11 12 4 4 8 5 5 7 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 16 17 17 4 6 6 2 5 5 7 9 9 8 10 10 11 12 13 12 13 13 8 14 14 7 15 15 121.141 120.2904 118.568 118.5482 120.23 121.2218 120.2398 120.0732 119.687 121.9069 118.638 119.4552 120.5063 119.546 119.9477 111.9015 111.9053 110.892 107.3969 107.2484 107.2425 119.0293 120.3897 120.581 120.3223 119.516 120.1617 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 16 16 17 17 4 4 6 6 3 3 6 6 3 3 3 4 4 4 1 1 2 2 2 2 9 9 3 3 10 10 4 4 14 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 2 5 2 5 1 5 1 5 7 9 7 9 11 12 13 11 12 13 8 10 8 10 8 14 8 14 7 15 7 15 5 15 5 -0.1884 179.8337 -179.8879 0.1342 -179.9764 0.0015 0.0195 179.9975 0.0002 -180.0004 -179.9957 0.0037 -60.308 60.2881 179.9876 119.6879 -119.7161 -0.0166 179.9753 -0.0231 -0.0027 -180.0011 -0.0008 179.9978 -180.0002 -0.0016 0.0021 -180.0012 180.0005 -0.0028 -0.0004 -179.9971 180.001 -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 98.08160000000001 AuxInfo=1/0/N:6,7,8,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17NC3C3C3C3CC3C3HHHHHHHHH/rB:;s1s2;s2;s3;s2;s4;s5s7;s4;s5;s6;s6;s6;s7;s8;s1;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.440420 0.000000 1.412356 1.394819 0.000000 3.713074 1.394912 2.415972 0.000000 2.421658 2.415854 1.394785 2.789634 0.000000 2.890545 1.494132 2.516554 2.488081 3.793552 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-0.03074 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.15902 0.83143 0.80829 0.76121 0.95756 0.96671 1.23115 0.20891 0.19855 0.59046 1.17426 0.81403 0.75278 0.31767 0.91319 0.90647 0.81545 -0.07561 -0.19967 0.22262 1.17438 0.81396 0.76618 0.32526 0.86472 0.92232 0.79894 -0.04932 -0.10407 0.18001 1.17437 0.81404 0.75431 0.52122 0.92506 0.93795 0.76653 0.05840 0.21156 0.25387 1.17428 0.81412 0.74674 0.50684 0.91535 0.92949 0.81318 0.06112 0.17434 0.27200 1.17415 0.81430 0.72360 0.72344 0.90470 0.92384 0.92513 0.18013 0.26055 0.21348 1.17434 0.81418 0.75097 0.49441 0.93133 0.91955 0.78840 0.11371 0.01700 0.25871 1.17438 0.81414 0.75581 0.50319 0.93495 0.92680 0.76174 0.10429 0.00635 0.24635 0.52188 0.24596 0.52015 0.26158 0.51336 0.26172 0.51340 0.26181 0.51446 0.24721 0.52125 0.25320 0.52134 0.25437 0.49878 0.18347 0.49840 0.20210 1.8513 -0.8419 -0.0094 2.0338 -40.6805 -40.2880 -53.0737 -1.6819 -0.0255 0.0203 4.0002 4.3927 -8.3929 -1.6819 -0.0255 0.0203 -1.6122 -14.1041 0.0022 1.2866 -7.4410 -0.0429 -0.1389 0.6716 -0.0305 0.0380 -608.6401 -410.0629 -64.7524 -26.6471 -0.1075 -28.3562 0.0749 0.0060 -0.0041 -175.1935 -134.3438 -102.8706 0.0861 -0.0704 1.8102 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.08160000000001 AuxInfo=1/0/N:6,7,8,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17NC3C3C3C3CC3C3HHHHHHHHH/rB:;s1s2;s2;s3;s2;s4;s5s7;s4;s5;s6;s6;s6;s7;s8;s1;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.456901 0.000000 1.401307 1.432205 0.000000 3.732775 1.414152 2.446807 0.000000 2.447669 2.469594 1.423947 2.813257 0.000000 2.904460 1.518942 2.559090 2.556144 3.862928 0.000000 4.248357 2.473386 2.847093 1.415079 2.450205 3.866552 0.000000 3.737587 2.849204 2.460563 2.438521 1.410054 4.368146 1.414623 0.000000 4.617507 2.165967 3.438261 1.097327 3.910583 2.748021 2.175715 3.432520 0.000000 2.679882 3.462634 2.185002 3.910983 1.097727 4.741837 3.443775 2.176847 5.008310 0.000000 2.905743 2.189988 2.893538 3.295896 4.235359 1.109684 4.524132 4.891379 3.520294 4.998791 0.000000 2.905785 2.190048 2.893472 3.296112 4.235363 1.109702 4.524350 4.891509 3.520571 4.998737 1.788631 0.000000 3.991853 2.172295 3.475389 2.651364 4.641549 1.103047 4.065021 4.872241 2.378685 5.612249 1.781572 1.781519 0.000000 5.343635 3.461520 3.942358 2.184085 3.445065 4.739567 1.095282 2.185714 2.508784 4.351364 5.422227 5.422504 4.743824 0.000000 4.616229 3.945463 3.449775 3.436370 2.170994 5.464401 2.182058 1.096278 4.343815 2.498150 5.966852 5.966978 5.949603 2.522676 0.000000 1.014263 2.672743 2.112445 4.073836 3.373106 2.542261 4.856049 4.566617 4.787564 3.691923 2.367847 2.365935 3.636379 5.936488 5.515105 0.000000 1.015341 3.378003 2.104722 4.547830 2.650926 3.919314 4.835589 4.053564 5.504437 2.447236 3.859901 3.859078 5.007055 5.916485 4.757865 1.744870 0.000000 3.1496200 2.1371728 1.2836532 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= 98 98 98 98 98 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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= 2211 NPrTT= 11221 LenC2= 2180 LenP2D= 8199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 7.43D-04 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 98 98 98 98 98 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -326.272401692695 -326.337356796204 -0.064955103509 -326.447472983624 -0.110116187420 -326.446091847190 0.001381136434 -326.451348527481 -0.005256680291 -326.451495870170 -0.000147342689 -326.451498378544 -0.000002508374 -326.451498888885 -0.000000510341 -326.451486810255 0.000012078630 -326.451486870005 -0.000000059750 -326.451486900358 -0.000000030352 -326.451486940714 -0.000000040357 -326.451486943030 -0.000000002316 -326.451486943030 -0.000000000001 -326.451486943040 -0.000000000009 -326.451486943 15 3.251322224293e+02 -1.455352750534e+03 4.554448365457e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12753427. IVT= 48768 IEndB= 48768 NGot= 2818572288 MDV= 2806754995 LenX= 2806754995 LenY= 2806744950 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.28362889e-01 -3.31235647e-01 -3.69322284e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.007706530 0.007015724 -0.000076183 0.006799088 0.026013896 -0.000021362 0.024745701 -0.024989818 0.000103639 -0.006263400 0.000261967 -0.000024681 -0.013495355 -0.010775621 0.000014833 0.004021771 0.002117550 0.000050589 -0.015561906 0.009190702 0.000007830 -0.006228732 -0.006059461 -0.000015301 0.003162100 0.005976527 0.000002278 0.001420495 -0.006971456 -0.000007769 0.008503561 -0.001571896 0.005198694 0.008520301 -0.001585460 -0.005234181 -0.001186209 0.004040023 0.000001824 -0.005793894 0.003407952 0.000005284 -0.005686061 -0.003593461 -0.000004327 0.003515052 0.000398899 -0.000004544 0.001234020 -0.002876068 0.000003376 0.026013896 0.007994963 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -326.456467289823 -326.456495124503 -0.000027834681 -326.456487700515 0.000007423989 -326.456498847049 -0.000011146534 -326.456499163673 -0.000000316624 -326.456499176816 -0.000000013143 -326.456499179757 -0.000000002940 -326.456499179892 -0.000000000135 -326.456499179916 -0.000000000024 -326.456499179916 0.000000000000 -326.456499180 10 3.246760283857e+02 -1.445742549039e+03 4.509108971601e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12752638. IVT= 48768 IEndB= 48768 NGot= 2818572288 MDV= 2806754995 LenX= 2806754995 LenY= 2806744950 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 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 -14.000274 -9.938356 -9.898878 -9.891721 -9.890740 -9.889427 -9.888163 -9.881815 -0.832354 -0.748147 -0.687931 -0.648044 -0.610306 -0.540624 -0.521996 -0.464112 -0.460213 -0.412242 -0.384065 -0.372087 -0.370351 -0.353017 -0.337030 -0.315876 -0.297038 -0.287160 -0.259832 -0.205205 -0.162010 -0.019720 -0.005076 0.058130 0.094219 0.114968 0.116224 0.132274 0.148086 0.150920 0.152007 0.164051 0.182524 0.189503 0.211544 0.238935 0.252122 0.252825 0.283965 0.290576 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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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.15902 0.83142 0.80899 0.76062 0.95983 0.96896 1.22677 0.20619 0.19996 0.58206 1.17433 0.81408 0.75005 0.36574 0.89864 0.88724 0.81171 -0.07930 -0.18206 0.22832 1.17443 0.81401 0.76512 0.35734 0.85934 0.91126 0.78663 -0.05568 -0.10955 0.18739 1.17442 0.81408 0.75394 0.53681 0.91384 0.92997 0.76097 0.04453 0.20032 0.26029 1.17432 0.81417 0.74530 0.52418 0.90040 0.91912 0.81274 0.06544 0.16389 0.28038 1.17420 0.81433 0.72112 0.73827 0.89248 0.91864 0.91623 0.18189 0.26440 0.21662 1.17437 0.81423 0.74965 0.51173 0.92044 0.90845 0.78803 0.11276 0.02358 0.26517 1.17443 0.81417 0.75578 0.51780 0.92675 0.91811 0.75578 0.09968 0.00245 0.25001 0.51748 0.26164 0.51554 0.27463 0.50785 0.26918 0.50787 0.26938 0.51090 0.25269 0.51629 0.26276 0.51683 0.26525 0.49676 0.18267 0.49643 0.20233 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N C C C C C C C H H H H H H H H H -0.703838 0.331228 0.309712 -0.389162 -0.399943 -0.838166 -0.268404 -0.214954 0.220880 0.209837 0.222970 0.222753 0.236403 0.220950 0.217917 0.320571 0.301245 0.00000 8.06051379e-01 -3.66613761e-01 -3.05614760e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0488 -0.9318 -0.0078 2.2508 -40.1518 -40.2610 -53.5623 -1.8608 -0.0210 0.0158 4.5065 4.3974 -8.9040 -1.8608 -0.0210 0.0158 0.6210 -14.6479 0.0032 2.3265 -7.6045 -0.0435 0.5239 0.4895 -0.0258 0.0334 -627.0405 -417.6353 -65.9824 -29.7859 -0.0874 -31.8055 0.0521 0.0389 -0.0103 -178.8430 -139.4332 -104.9948 0.0746 -0.0480 0.6141 0 -326.4564992 7.713E-9 4.767E-4 3.3505059,3.2693741,-6.61988,-1.3834884,-0.0156218,0.0117162 C01 [X(C7H9N1)] 0.8060514 -0.3666138 -0.0030561 @ -0.001099576 0.000697438 -0.000036700 -0.000231270 0.001641373 -0.000000094 0.000925096 -0.001604106 0.000015947 -0.000096620 -0.001103111 -0.000003200 -0.000853813 0.000748708 -0.000000330 -0.000478055 -0.000299478 0.000001551 -0.000153261 -0.000145512 0.000002064 0.000536714 0.000346558 -0.000003246 0.000225100 0.000033980 0.000000115 0.000230663 0.000066999 0.000001636 0.000038768 0.000026844 -0.000105492 0.000039015 0.000029710 0.000104253 0.000104181 -0.000125343 0.000000363 0.000202739 -0.000098371 -0.000001230 0.000048855 -0.000042165 0.000001503 0.000196881 -0.000197938 0.000011775 0.000364583 0.000024414 0.000011085 98.08160000000001 AuxInfo=1/0/N:6,7,8,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17NC3C3C3C3CC3C3HHHHHHHHH/rB:;s1s2;s2;s3;s2;s4;s5s7;s4;s5;s6;s6;s6;s7;s8;s1;s1;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000007242 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H9N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 98.08160000000001 0 1 AuxInfo=1/0/N:6,7,8,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17NC3C3C3C3CC3C3HHHHHHHHH/rB:;s1s2;s2;s3;s2;s4;s5s7;s4;s5;s6;s6;s6;s7;s8;s1;s1;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19323.inp" -scrdir="/scratch/" chk=000007242-Freq.chk nprocshared=12 mem=21GB #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 000007242 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 12 12 12 12 12 12 12 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 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 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 (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| 0.001585 0.000465 0.005503 0.001632 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.754556e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 343.6991255968 98 228 98 29 29 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.08160000000001 AuxInfo=1/0/N:6,7,8,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17NC3C3C3C3CC3C3HHHHHHHHH/rB:;s1s2;s2;s3;s2;s4;s5s7;s4;s5;s6;s6;s6;s7;s8;s1;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.456902 0.000000 1.401307 1.432205 0.000000 3.732775 1.414151 2.446806 0.000000 2.447669 2.469594 1.423947 2.813257 0.000000 2.904460 1.518942 2.559089 2.556143 3.862928 0.000000 4.248358 2.473386 2.847093 1.415080 2.450205 3.866552 0.000000 3.737587 2.849204 2.460564 2.438521 1.410055 4.368146 1.414622 0.000000 4.617507 2.165966 3.438261 1.097327 3.910584 2.748020 2.175716 3.432520 0.000000 2.679882 3.462633 2.185002 3.910983 1.097727 4.741837 3.443775 2.176847 5.008310 0.000000 2.905743 2.189988 2.893538 3.295895 4.235359 1.109684 4.524133 4.891379 3.520293 4.998791 0.000000 2.905785 2.190049 2.893471 3.296112 4.235363 1.109702 4.524351 4.891510 3.520570 4.998737 1.788630 0.000000 3.991854 2.172295 3.475389 2.651363 4.641549 1.103047 4.065021 4.872241 2.378684 5.612249 1.781572 1.781519 0.000000 5.343635 3.461520 3.942359 2.184086 3.445066 4.739567 1.095282 2.185714 2.508785 4.351365 5.422228 5.422505 4.743824 0.000000 4.616229 3.945462 3.449775 3.436370 2.170994 5.464400 2.182058 1.096277 4.343815 2.498150 5.966852 5.966979 5.949603 2.522675 0.000000 1.014262 2.672743 2.112444 4.073836 3.373106 2.542261 4.856049 4.566617 4.787564 3.691923 2.367848 2.365936 3.636379 5.936488 5.515105 0.000000 1.015341 3.378003 2.104722 4.547829 2.650926 3.919314 4.835589 4.053565 5.504437 2.447236 3.859901 3.859077 5.007055 5.916485 4.757865 1.744869 0.000000 C7H9N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.08160000000001 AuxInfo=1/0/N:6,7,8,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17NC3C3C3C3CC3C3HHHHHHHHH/rB:;s1s2;s2;s3;s2;s4;s5s7;s4;s5;s6;s6;s6;s7;s8;s1;s1;/rC:;;;;;;;;;;;;;;;;; 3.1496204 2.1371726 1.2836531 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= 2211 NPrTT= 11221 LenC2= 2180 LenP2D= 8199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 7.43D-04 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 98 98 98 98 98 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -326.288841004413 -326.347456496002 -0.058615491589 -326.449800444330 -0.102343948327 -326.449300953808 0.000499490522 -326.456280407125 -0.006979453317 -326.456443552849 -0.000163145724 -326.456446129155 -0.000002576307 -326.456446857963 -0.000000728808 -326.456493653746 -0.000046795783 -326.456493655065 -0.000000001319 -326.456493733791 -0.000000078726 -326.456493752936 -0.000000019145 -326.456493755961 -0.000000003025 -326.456493755988 -0.000000000027 -326.456493755997 -0.000000000009 -326.456493755997 0.000000000000 -326.456493756 16 3.246760645117e+02 -1.445742639247e+03 4.509109553821e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12753194. IVT= 49324 IEndB= 49324 NGot= 2818572288 MDV= 2806754439 LenX= 2806754439 LenY= 2806744394 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= 4851 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 2818572016 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12749022. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 3.71D-15 1.85D-09 XBig12= 2.26D+02 8.73D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.71D-15 1.85D-09 XBig12= 4.32D+01 1.14D+00. 51 vectors produced by pass 2 Test12= 3.71D-15 1.85D-09 XBig12= 2.05D-01 8.69D-02. 51 vectors produced by pass 3 Test12= 3.71D-15 1.85D-09 XBig12= 3.11D-05 8.79D-04. 26 vectors produced by pass 4 Test12= 3.71D-15 1.85D-09 XBig12= 4.17D-09 1.36D-05. 3 vectors produced by pass 5 Test12= 3.71D-15 1.85D-09 XBig12= 2.53D-13 8.01D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 233 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.424 3.471 93.008 0.008 0.005 39.553 206.025 16.044 184.830 0.008 0.003 57.739 (Enter /mnt/data/applications/G09/g09/l716.exe) PT265S 2017-04-14T22:51:35.000+02:00 -14.00028 -9.93835 -9.89887 -9.89172 -9.89074 -9.88942 -9.88816 -9.88181 -0.83235 -0.74815 -0.68793 -0.64804 -0.61030 -0.54062 -0.52200 -0.46411 -0.46022 -0.41224 -0.38406 -0.37209 -0.37035 -0.35301 -0.33703 -0.31587 -0.29704 -0.28716 -0.25983 -0.20520 -0.16201 -0.01972 -0.00507 0.05813 0.09422 0.11497 0.11623 0.13227 0.14809 0.15092 0.15201 0.16405 0.18252 0.18950 0.21155 0.23894 0.25213 0.25282 0.28397 0.29058 0.30212 0.32202 0.35179 0.35324 0.37410 0.38235 0.38481 0.39192 0.39887 0.41036 0.41956 0.42546 0.44104 0.44740 0.47297 0.50543 0.51766 0.55233 0.56865 0.62537 0.63766 0.65144 0.70376 0.71716 0.76449 0.82276 0.89502 0.92542 0.93819 0.97006 0.99885 1.03813 1.06364 1.07952 1.08663 1.14498 1.19843 1.20577 1.28239 1.30130 1.41366 1.47875 22.30232 22.55133 22.59326 22.62896 22.67100 22.69483 22.79321 31.50219 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N C C C C C C C H H H H H H H H H -0.703890 0.331379 0.309677 -0.389200 -0.399963 -0.838191 -0.268402 -0.214954 0.220886 0.209841 0.222965 0.222748 0.236406 0.220949 0.217916 0.320581 0.301253 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 N C C C C C C C -0.082056 0.331379 0.309677 -0.168314 -0.190122 -0.156073 -0.047453 0.002961 0.00000 7.93257880e-01 3.93602407e-01 3.05673697e-03 1.05424075e+02 3.47088100e+00 9.30083430e+01 7.71700261e-03 4.68092524e-03 3.95531683e+01 -0.0006 -0.0006 0.0005 10.1760 13.1005 13.5149 164.0931 190.0748 254.4504 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 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 164.0878 190.0681 254.4500 294.2651 301.3708 391.5961 410.1719 438.3301 506.0189 543.8035 577.8712 718.6163 737.1110 752.4307 834.9853 842.9244 925.1102 963.2739 976.2660 1004.6964 1041.1089 1052.9135 1135.2227 1169.9337 1203.4591 1290.6383 1310.0393 1385.7690 1397.9617 1441.6666 1472.7956 1484.7265 1500.0185 1592.7724 1617.8657 1637.8628 2947.2788 3013.5497 3081.3154 3110.0162 3117.0143 3134.8204 3159.3786 3574.7154 3716.7698 2.5923 1.0772 3.2993 1.1725 2.7006 1.0888 2.7760 2.8359 4.6910 3.3593 6.0101 2.2140 4.3795 1.5312 4.2545 1.3894 1.3654 1.3058 1.6453 1.7556 1.5082 1.6745 1.3735 1.0511 3.1705 1.6423 1.9969 2.3261 1.9489 2.1014 1.0455 1.2145 2.9682 6.5743 3.2604 1.4032 1.0392 1.0975 1.0952 1.0861 1.0887 1.0932 1.1003 1.0446 1.1037 0.0411 0.0229 0.1259 0.0598 0.1445 0.0984 0.2752 0.3210 0.7077 0.5853 1.1825 0.6736 1.4020 0.5108 1.7477 0.5816 0.6885 0.7139 0.9239 1.0441 0.9632 1.0937 1.0429 0.8476 2.7054 1.6118 2.0191 2.6318 2.2440 2.5733 1.3362 1.5774 3.9349 9.8268 5.0282 2.2178 5.3184 5.8723 6.1265 6.1896 6.2324 6.3293 6.4707 7.8650 8.9832 2.4794 3.5080 0.8286 264.6595 0.7475 39.9975 1.5780 3.9906 2.6017 1.1528 0.4658 15.1517 0.3803 86.8308 5.1469 2.6032 2.0902 0.2091 5.0307 1.2307 5.9108 19.1526 18.2744 2.0850 0.5274 6.1818 38.1077 1.0269 20.0255 12.1894 13.1919 14.1553 84.5300 13.4681 5.2986 209.8031 47.8981 31.3810 16.4380 18.8745 6.9801 38.7888 25.9427 46.9501 20.9414 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.15 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.15 0.00 0.00 -0.16 0.00 0.00 -0.19 0.00 0.00 0.12 0.00 0.00 -0.13 0.00 0.00 0.23 0.00 0.00 -0.29 -0.08 0.22 -0.18 0.08 -0.22 -0.18 0.00 0.00 -0.44 0.00 0.00 0.21 0.00 0.00 -0.26 0.00 0.00 0.46 0.00 0.00 0.18 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.00 0.26 0.42 0.35 -0.26 -0.42 0.35 0.00 0.00 -0.51 0.00 0.00 0.03 0.00 0.00 0.06 0.00 0.00 0.07 0.00 0.00 -0.06 0.00 0.00 0.18 0.00 0.00 -0.22 0.00 0.00 -0.16 0.00 0.00 -0.12 0.00 0.00 -0.18 0.00 0.00 0.09 0.00 0.00 0.17 0.00 0.00 0.11 0.00 0.00 -0.11 0.00 0.00 -0.23 0.17 -0.21 0.14 -0.17 0.20 0.14 0.00 0.00 0.32 0.00 0.00 0.41 0.00 0.00 0.28 0.00 0.00 -0.18 0.00 0.00 0.41 0.00 0.00 0.10 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.03 0.02 0.06 0.01 -0.02 -0.07 0.01 0.00 0.00 -0.13 0.00 0.00 -0.02 0.00 0.00 -0.08 0.00 0.00 -0.90 0.00 0.00 -0.38 -0.08 0.22 0.00 0.06 0.02 0.00 0.04 0.03 0.00 0.04 0.04 0.00 0.01 -0.02 0.00 -0.07 -0.27 0.00 0.03 -0.01 0.00 0.01 -0.01 0.00 0.06 0.04 0.00 -0.01 -0.02 0.00 0.01 -0.43 0.00 0.01 -0.43 0.00 -0.37 -0.24 0.00 0.05 -0.03 0.00 0.01 -0.01 0.00 0.00 0.39 0.00 -0.27 0.21 0.00 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.08 0.00 0.00 -0.05 0.02 0.04 0.02 -0.02 -0.04 0.02 0.00 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 -0.10 0.00 0.00 -0.41 0.00 0.00 0.89 0.16 -0.07 0.00 -0.03 0.16 0.00 -0.02 0.16 0.00 0.09 0.04 0.00 -0.09 0.05 0.00 -0.15 -0.02 0.00 0.04 -0.11 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