Gaussian 09 GINC-KIMIK2080 CBGUSER 000082558 EM64L-G09RevD.01 12-Jun-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 110.09230000000001 0 1 AuxInfo=1/0/N:9,8,6,7,4,5,3,2,1/E:(3,4)(5,6)/CRV:1.1,2.3,3.3,4.3,5.3,6.3,8.3,9.2/rA:16N2C3CC3C3C3C3C3C1HHHHHHH/rB:;s1s2;s2;s2;s4;s5;s6s7;s1;s3;s3;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21525.inp" -scrdir="/scratch/" chk=000082558.chk nprocshared=4 mem=3GB #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 000082558 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 12 12 12 12 12 12 12 12 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 3 9 3 4 5 10 11 6 12 7 13 8 14 8 15 16 1.4288 1.1681 1.4915 1.3949 1.395 1.0963 1.0964 1.3948 1.0868 1.3949 1.0868 1.3948 1.0861 1.3949 1.0862 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 3 3 4 1 1 1 2 2 10 2 2 6 2 2 7 4 4 8 5 5 8 6 6 7 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 4 5 5 2 10 11 10 11 11 6 12 12 7 13 13 8 14 14 8 15 15 7 16 16 119.9964 120.0082 119.9954 109.8132 109.2483 109.2484 110.9042 110.9038 106.6536 120.009 120.6979 119.2931 119.9915 120.7029 119.3056 119.9942 120.0116 119.9942 120.0044 120.0049 119.9907 120.0055 120.0001 119.9944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 3 3 1 1 9 9 14 14 -1 -2 180.0163 estimate D2E/DX2|estimate D2E/DX2 179.9778 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 4 4 4 5 5 5 3 3 5 5 3 3 4 4 2 2 12 12 2 2 13 13 4 4 14 14 5 5 15 15 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 1 10 11 1 10 11 6 12 6 12 7 13 7 13 8 14 8 14 8 15 8 15 7 16 7 16 6 16 6 16 -89.9878 30.8563 149.1683 90.0028 -149.1531 -30.8411 179.9918 0.104 0.0012 -179.8866 -179.9873 -0.0986 0.0033 179.8921 -0.0089 -179.9589 179.8805 -0.0696 0.0 179.9606 -179.8903 0.0702 0.0122 -179.9812 179.9622 -0.0312 -0.0077 179.9857 -179.9683 0.0251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 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 16 16 16 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= 2346 NPrTT= 12145 LenC2= 2278 LenP2D= 8580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 1.01D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00878 0.01639 0.02153 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02167 0.04760 0.04879 0.07080 0.07550 0.15617 0.16000 0.16000 0.16000 0.16000 0.16001 0.16785 0.22000 0.22000 0.22537 0.23965 0.24999 0.34086 0.34132 0.34951 0.35184 0.35263 0.35271 0.35327 0.35461 0.40472 0.42207 0.42555 0.46468 0.46486 0.46680 0.48286 1.04906 RFO step: Lambda=-5.41005902D-06 EMin= 8.78102888D-03 1 2 3 0.00081823 0.00000134 0.00000000 0.00000127 0.00000044 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.73277 2.27757 2.88756 2.67660 2.67663 2.09076 2.09075 2.67036 2.07317 2.67035 2.07316 2.67323 2.07035 2.67324 2.07036 2.07063 2.10022 2.10026 2.08268 1.97065 1.88446 1.88469 1.92540 1.92532 1.86989 2.10123 2.09091 2.09103 2.10121 2.09091 2.09106 2.09519 2.09207 2.09593 2.09520 2.09207 2.09591 2.09086 2.09618 2.09614 3.13112 3.15034 -1.56615 0.54410 2.60655 1.56659 -2.60635 -0.54390 3.13183 -0.00579 -0.00099 -3.13861 -3.13183 0.00581 0.00099 3.13863 0.00033 3.14102 3.13795 -0.00455 -0.00033 -3.14102 -3.13797 0.00453 0.00035 3.14069 -3.14034 0.00000 -0.00035 -3.14068 3.14035 0.00001 0.00020 0.00096 0.00008 -0.00017 -0.00018 -0.00024 -0.00023 -0.00016 -0.00013 -0.00016 -0.00013 -0.00033 -0.00008 -0.00033 -0.00008 -0.00009 0.00006 0.00005 -0.00010 0.00006 -0.00017 -0.00020 0.00010 0.00012 0.00008 0.00002 -0.00015 0.00013 0.00003 -0.00015 0.00013 0.00003 0.00003 -0.00006 0.00003 0.00003 -0.00006 -0.00001 0.00000 0.00000 -0.00017 0.00001 -0.00002 -0.00012 0.00011 0.00000 -0.00011 0.00013 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00016 0.00033 -0.00024 -0.00006 -0.00006 0.00007 0.00007 -0.00015 0.00004 -0.00015 0.00004 -0.00003 0.00001 -0.00003 0.00001 0.00001 -0.00007 -0.00007 0.00014 -0.00008 0.00012 0.00013 -0.00027 -0.00028 0.00043 -0.00009 -0.00005 0.00014 -0.00009 -0.00005 0.00014 0.00000 -0.00007 0.00007 0.00000 -0.00006 0.00007 0.00004 -0.00002 -0.00002 0.00044 -0.00005 -0.00004 -0.00014 0.00005 0.00004 -0.00006 0.00014 0.00020 0.00011 0.00012 0.00003 -0.00020 -0.00011 -0.00012 -0.00003 -0.00009 -0.00007 0.00001 0.00002 0.00009 0.00007 0.00000 -0.00002 0.00006 0.00005 0.00004 0.00003 -0.00006 -0.00005 -0.00004 -0.00003 0.00050 0.00080 0.00034 -0.00031 -0.00034 -0.00072 -0.00071 -0.00030 -0.00038 -0.00029 -0.00037 -0.00072 -0.00021 -0.00072 -0.00022 -0.00026 0.00024 0.00019 -0.00042 -0.00006 -0.00164 -0.00199 0.00100 0.00109 0.00158 0.00016 -0.00100 0.00083 0.00017 -0.00099 0.00082 0.00011 0.00024 -0.00034 0.00010 0.00023 -0.00033 -0.00011 0.00004 0.00006 -0.00391 0.00026 -0.00061 -0.00204 0.00120 0.00038 -0.00105 0.00219 0.00033 0.00122 -0.00065 0.00024 -0.00033 -0.00125 0.00065 -0.00027 0.00075 0.00032 -0.00015 -0.00057 -0.00074 -0.00033 0.00018 0.00060 -0.00083 -0.00046 -0.00041 -0.00003 0.00083 0.00046 0.00041 0.00004 0.00066 0.00113 0.00010 -0.00037 -0.00039 -0.00065 -0.00064 -0.00045 -0.00033 -0.00044 -0.00033 -0.00075 -0.00020 -0.00076 -0.00020 -0.00025 0.00017 0.00012 -0.00028 -0.00014 -0.00152 -0.00186 0.00072 0.00081 0.00201 0.00007 -0.00105 0.00097 0.00008 -0.00104 0.00095 0.00010 0.00017 -0.00027 0.00010 0.00017 -0.00026 -0.00007 0.00002 0.00005 -0.00347 0.00021 -0.00065 -0.00218 0.00126 0.00042 -0.00111 0.00233 0.00054 0.00133 -0.00052 0.00027 -0.00054 -0.00136 0.00052 -0.00030 0.00065 0.00025 -0.00015 -0.00055 -0.00065 -0.00025 0.00018 0.00057 -0.00078 -0.00041 -0.00037 0.00000 0.00077 0.00040 0.00038 0.00001 2.73343 2.27871 2.88766 2.67623 2.67623 2.09011 2.09010 2.66991 2.07283 2.66991 2.07283 2.67248 2.07016 2.67248 2.07016 2.07038 2.10039 2.10037 2.08239 1.97050 1.88294 1.88283 1.92612 1.92613 1.87190 2.10130 2.08987 2.09201 2.10130 2.08987 2.09201 2.09529 2.09224 2.09565 2.09530 2.09224 2.09564 2.09079 2.09620 2.09619 3.12765 3.15056 -1.56679 0.54192 2.60781 1.56701 -2.60746 -0.54158 3.13237 -0.00446 -0.00151 -3.13834 -3.13237 0.00445 0.00151 3.13833 0.00098 3.14127 3.13780 -0.00510 -0.00098 -3.14128 -3.13779 0.00510 -0.00043 3.14028 -3.14071 0.00000 0.00043 -3.14028 3.14072 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000962 0.000157 0.002804 0.000819 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.841065e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 3 9 3 4 5 10 11 6 12 7 13 8 14 8 15 16 1.4461 1.2052 1.528 1.4164 1.4164 1.1064 1.1064 1.4131 1.0971 1.4131 1.0971 1.4146 1.0956 1.4146 1.0956 1.0957 -DE/DX = 0.0002|-DE/DX = 0.001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 3 3 4 1 1 1 2 2 10 2 2 6 2 2 7 4 4 8 5 5 8 6 6 7 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 4 5 5 2 10 11 10 11 11 6 12 12 7 13 13 8 14 14 8 15 15 7 16 16 120.3338 120.3358 119.3286 112.9096 107.9716 107.9849 110.317 110.3126 107.1367 120.3917 119.8006 119.8073 120.3907 119.8002 119.8087 120.0453 119.8668 120.0879 120.0463 119.867 120.0867 119.7974 120.1023 120.1003 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 3 1 9 14 -1 179.3999 -DE/DX|=|-0.0002 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 4 4 4 5 5 5 3 3 5 5 3 3 4 4 2 2 12 12 2 2 13 13 4 4 14 14 5 5 15 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 1 10 11 1 10 11 6 12 6 12 7 13 7 13 8 14 8 14 8 15 8 15 7 16 7 16 6 16 6 -89.7335 31.1746 149.3445 89.7588 -149.3331 -31.1632 179.4407 -0.3317 -0.0567 -179.8291 -179.4406 0.3328 0.0567 179.8302 0.0187 179.967 179.7911 -0.2606 -0.0187 -179.9673 -179.7922 0.2593 0.0198 179.948 -179.9284 -0.0002 -0.0198 -179.948 179.9286 -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 = 0.0|-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 0 110.09230000000001 AuxInfo=1/0/N:9,8,6,7,4,5,3,2,1/E:(3,4)(5,6)/CRV:1.1,2.3,3.3,4.3,5.3,6.3,8.3,9.2/rA:16N2C3CC3C3C3C3C3C1HHHHHHH/rB:;s1s2;s2;s2;s4;s5;s6s7;s1;s3;s3;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 2.389704 0.000000 1.428772 1.491521 0.000000 3.226677 1.394889 2.500127 0.000000 3.227078 1.395047 2.500410 2.416100 0.000000 4.451363 2.416088 3.781967 1.394842 2.789927 0.000000 4.451566 2.416041 3.782079 2.789654 1.394877 2.416000 0.000000 4.951366 2.789754 4.281275 2.415829 2.416055 1.394797 1.394882 0.000000 1.168089 3.405201 2.596861 4.104633 4.105166 5.230353 5.230679 5.710618 0.000000 2.067854 2.143221 1.096305 2.653445 3.360214 4.022970 4.520392 4.783332 3.133977 0.000000 2.067955 2.143315 1.096437 3.360125 2.653736 4.520525 4.023277 4.783586 3.134158 1.758700 0.000000 3.321637 2.162125 2.718974 1.086828 3.405691 2.147143 3.876422 3.395945 4.128392 2.470241 3.699362 0.000000 3.322381 2.162295 2.719449 3.405671 1.086798 3.876666 2.147283 3.396196 4.129405 3.699592 2.470668 4.311700 0.000000 5.261451 3.400335 4.652730 2.154187 3.875986 1.086059 3.400146 2.153961 5.971017 4.722350 5.464414 2.469833 4.962718 0.000000 5.261919 3.400407 4.653034 3.875813 2.154231 3.400203 1.086160 2.154084 5.971698 5.464446 4.722831 4.962576 2.470000 4.297000 0.000000 6.003819 3.875822 5.367343 3.400060 3.400207 2.154032 2.154047 1.086068 6.708277 5.848866 5.849119 4.290908 4.291077 2.480767 2.480751 0.000000 3.9172984 1.0866992 0.9782716 -9.91568 -9.91457 -9.91446 -9.91383 -0.88907 -0.80333 -0.74170 -0.69389 -0.67046 -0.56582 -0.55978 -0.51095 -0.47961 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0.01677 0.00843 0.00367 0.00007 -0.04466 -0.12667 -0.00004 -0.05358 0.16587 -0.00042 0.05000 -0.00012 -0.02763 -0.00002 0.07240 0.00002 0.00537 0.03939 0.19775 -0.00030 -0.11255 -0.08053 0.00008 0.00088 0.00219 0.79929 -0.00079 -0.23466 -1.04456 -0.00003 -0.41651 0.69933 0.02314 -0.00192 -0.01172 0.00001 0.01022 0.00172 0.00000 0.01198 0.00018 -0.00031 0.00085 -0.00007 -0.00081 0.00004 0.00012 0.00351 0.00025 0.00086 0.00000 -0.00786 -0.00180 0.00000 -0.01131 0.00000 -0.00763 0.02257 -0.05275 0.00002 0.07451 -0.09553 0.00022 -0.00010 -0.05403 -0.16289 -0.00006 -0.00002 0.07727 0.00413 0.00000 0.01117 -0.01529 0.00004 0.00002 0.02157 0.21214 0.50862 -0.44250 -0.41875 0.42449 -0.00027 0.01025 0.67055 0.00012 -0.06839 0.00072 0.79863 -0.83654 -0.64809 0.00206 0.07368 -0.00006 0.13636 0.80285 -0.00381 0.00020 0.32027 -0.00074 2.78936 1.02147 -1.16802 0.01298 0.00089 0.09318 0.14015 0.03166 0.00122 -0.04571 -0.26935 0.00011 1.16717 3.78761 -0.00909 -0.91114 -0.00159 -0.00514 -0.00053 0.65039 0.00052 0.20794 0.06475 -0.50950 0.00115 0.77306 -1.07246 0.00104 -0.42075 -0.00517 -1.81492 0.00286 0.98572 3.71025 0.00013 1.20941 -2.25433 -0.09281 0.01983 0.11363 -0.00008 -0.09353 0.03984 0.00006 -0.03175 0.01701 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 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 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 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 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 1.15938 0.83077 0.88119 0.44174 1.03352 1.02474 1.03736 0.15175 0.34584 0.02847 1.17433 0.81401 0.75949 0.33131 0.88091 0.93517 0.80279 -0.12286 -0.20709 0.16179 1.17418 0.81424 0.73278 0.70827 0.85998 0.99226 0.84775 0.08396 0.25444 0.11437 1.17436 0.81405 0.75479 0.52624 0.91258 0.93612 0.78434 0.09108 0.15308 0.22390 1.17436 0.81405 0.75479 0.52630 0.91254 0.93610 0.78431 0.09108 0.15324 0.22388 1.17438 0.81413 0.75771 0.50277 0.90769 0.94301 0.77395 0.04208 0.09679 0.21194 1.17438 0.81413 0.75770 0.50284 0.90766 0.94295 0.77394 0.04211 0.09667 0.21198 1.17439 0.81414 0.75749 0.51533 0.92642 0.91991 0.77697 0.15906 -0.03707 0.22731 1.17595 0.81283 0.86459 0.98141 0.72459 0.54555 0.80399 0.11966 0.07081 0.12517 0.51343 0.23577 0.51338 0.23589 0.51980 0.23895 0.51981 0.23891 0.51993 0.24363 0.51989 0.24374 0.51982 0.24168 -3.1825 -0.0011 2.8093 4.2451 -61.0579 -45.7858 -55.9864 -0.0052 11.7723 0.0025 -6.7812 8.4909 -1.7097 -0.0052 11.7723 0.0025 -67.0805 -0.0023 5.9616 -3.6135 -0.0112 20.4009 -2.8154 -0.0027 0.6791 0.0032 -1371.7388 -275.0999 -183.1465 -0.0625 118.6607 -0.0146 0.0012 10.9563 -0.0002 -234.6491 -271.4581 -82.9352 0.0241 5.5187 -0.0083 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.09230000000001 AuxInfo=1/0/N:9,8,6,7,4,5,3,2,1/E:(3,4)(5,6)/CRV:1.1,2.3,3.3,4.3,5.3,6.3,8.3,9.2/rA:16N2C3CC3C3C3C3C3C1HHHHHHH/rB:;s1s2;s2;s2;s4;s5;s6s7;s1;s3;s3;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 2.479218 0.000000 1.446118 1.528030 0.000000 3.336021 1.416398 2.554830 0.000000 3.336273 1.416410 2.554866 2.444942 0.000000 4.585693 2.455234 3.855838 1.413094 2.825122 0.000000 4.585864 2.455225 3.855849 2.825103 1.413086 2.447680 0.000000 5.099557 2.837938 4.365934 2.449424 2.449434 1.414612 1.414618 0.000000 1.205239 3.532053 2.651304 4.254393 4.253893 5.409150 5.408745 5.904634 0.000000 2.074286 2.175534 1.106383 2.702658 3.414239 4.091520 4.593253 4.864642 3.175432 0.000000 2.074450 2.175472 1.106375 3.414198 2.702575 4.593222 4.091439 4.864587 3.174808 1.780309 0.000000 3.405209 2.180428 2.757849 1.097072 3.439988 2.177528 3.922169 3.442135 4.251386 2.503638 3.742752 0.000000 3.405642 2.180432 2.757896 3.439981 1.097069 3.922184 2.177533 3.442149 4.250497 3.742759 2.503529 4.347722 0.000000 5.398313 3.445844 4.730493 2.176939 3.920701 1.095584 3.441658 2.180682 6.153223 4.793807 5.542782 2.504020 5.017765 0.000000 5.398586 3.445843 4.730525 3.920683 2.176936 3.441650 1.095586 2.180675 6.152605 5.542812 4.793736 5.017751 2.504039 4.348883 0.000000 6.163210 3.933666 5.461660 3.442652 3.442643 2.180956 2.180939 1.095728 6.915412 5.940021 5.939960 4.347141 4.347132 2.513416 2.513369 0.000000 3.8668865 1.0267720 0.9248573 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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= 2346 NPrTT= 12145 LenC2= 2273 LenP2D= 8524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 1.15D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -363.126598642898 -363.171246445958 -0.044647803061 -363.228512461278 -0.057266015319 -363.145662710613 0.082849750665 -363.228890911070 -0.083228200456 -363.238940349751 -0.010049438682 -363.238973885435 -0.000033535684 -363.238975833070 -0.000001947635 -363.238998772417 -0.000022939347 -363.238998859614 -0.000000087197 -363.238998924921 -0.000000065307 -363.238998970131 -0.000000045210 -363.238998984594 -0.000000014463 -363.238998984957 -0.000000000362 -363.238998985000 -0.000000000044 -363.238998985003 -0.000000000003 -363.238998985 16 3.619659990152e+02 -1.599067796480e+03 4.960853467114e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15902110. IVT= 52278 IEndB= 52278 NGot= 402653184 MDV= 387692377 LenX= 387692377 LenY= 387681120 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.25210603e+00 -4.18814219e-04 1.10527315e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.034995559 -0.000024258 0.054835383 -0.001185505 -0.000098255 0.006674366 0.008108169 -0.000085085 0.002616862 -0.000153306 0.009968638 0.000196119 -0.000153542 -0.009796502 0.000189177 -0.004826230 0.010258675 -0.002380313 -0.004857348 -0.010309890 -0.002379857 -0.012089081 -0.000052832 -0.004498606 0.048808820 0.000028597 -0.059194167 0.002364728 0.005397851 0.002404740 0.002352020 -0.005333010 0.002352828 0.004416854 0.004991374 0.001705565 0.004417554 -0.005009328 0.001700355 -0.003000949 0.005626694 -0.001025380 -0.002975761 -0.005564725 -0.001022945 -0.006230864 0.000002056 -0.002174129 0.059194167 0.015254104 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -363.245643195285 -363.245740851172 -0.000097655887 -363.245709930947 0.000030920225 -363.245758364583 -0.000048433636 -363.245761428824 -0.000003064240 -363.245774506535 -0.000013077712 -363.245774598316 -0.000000091780 -363.245774629448 -0.000000031132 -363.245774708463 -0.000000079015 -363.245774713197 -0.000000004734 -363.245774714220 -0.000000001023 -363.245774714240 -0.000000000019 -363.245774714240 -0.000000000001 -363.245774714 13 3.613694682278e+02 -1.584534272404e+03 4.892014925670e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15901033. IVT= 52278 IEndB= 52278 NGot= 402653184 MDV= 387692377 LenX= 387692377 LenY= 387681120 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= 5460 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 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 -14.031284 -9.974859 -9.943750 -9.935047 -9.921548 -9.921522 -9.920485 -9.920334 -9.920040 -0.874633 -0.793130 -0.731332 -0.688954 -0.666446 -0.561897 -0.556875 -0.505061 -0.472534 -0.443783 -0.429818 -0.395729 -0.393709 -0.385627 -0.337882 -0.331241 -0.316257 -0.294367 -0.293113 -0.252176 -0.240094 -0.236220 -0.057117 -0.052763 -0.013377 -0.013145 0.073252 0.079150 0.090727 0.119007 0.126125 0.126839 0.139059 0.140415 0.149235 0.170690 0.203453 0.213121 0.221522 0.234633 0.237916 0.266658 0.271036 0.279354 0.306224 0.315491 0.329983 0.333291 0.341240 0.357391 0.370099 0.383119 0.384284 0.392722 0.398377 0.417556 0.432665 0.453060 0.481264 0.495472 0.501795 0.566634 0.595702 0.598906 0.613746 0.647367 0.672759 0.681764 0.711562 0.748901 0.796983 0.860865 0.897127 0.906317 0.951604 0.965428 1.008295 1.066430 1.077229 1.084404 1.150127 1.158856 1.205498 1.283098 1.351810 1.480061 22.272103 22.395081 22.507629 22.536966 22.577970 22.633010 22.649849 22.759284 31.420406 22.040831 15.957723 15.960015 15.955898 15.953965 15.956487 15.956102 15.955972 15.956405 2.117752 1.525428 1.637922 1.606611 1.703720 1.428366 1.574922 1.390192 1.061359 1.159324 1.348409 1.268842 1.322151 1.228579 1.053642 1.343025 1.367685 1.445247 1.527519 1.474906 1.137728 1.268008 1.452361 1.364136 1.617857 1.577371 1.544916 1.391335 1.301319 1.148796 1.389668 1.182608 1.368793 1.109506 1.326397 1.315404 0.812522 1.223606 1.967476 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3.55411 -0.00054 1.21957 -2.22409 -0.09032 0.02047 -0.10979 -0.00002 -0.08116 0.04138 -0.00001 -0.03997 0.01706 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 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 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 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 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 1.15944 0.83079 0.87832 0.49268 1.01879 1.01358 1.02417 0.14106 0.36010 0.05852 1.17440 0.81407 0.75776 0.37148 0.86502 0.92285 0.79489 -0.11319 -0.20532 0.16970 1.17425 0.81426 0.73065 0.72605 0.84238 0.98541 0.83955 0.08492 0.24430 0.12124 1.17441 0.81408 0.75469 0.54450 0.90417 0.92753 0.77602 0.08617 0.14501 0.22800 1.17441 0.81408 0.75469 0.54449 0.90417 0.92754 0.77601 0.08614 0.14507 0.22797 1.17442 0.81416 0.75725 0.51853 0.89848 0.93458 0.76892 0.04279 0.09336 0.21711 1.17442 0.81416 0.75725 0.51855 0.89848 0.93457 0.76893 0.04281 0.09329 0.21714 1.17443 0.81418 0.75729 0.53121 0.91940 0.90936 0.77017 0.15562 -0.03308 0.23105 1.17609 0.81279 0.87876 0.97957 0.72089 0.53812 0.76407 0.12142 0.08037 0.11812 0.50911 0.24355 0.50910 0.24350 0.51511 0.25010 0.51511 0.25010 0.51539 0.25327 0.51539 0.25327 0.51527 0.25146 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N C C C C C C C C H H H H H H H 0.022545 0.448357 -0.563013 -0.354578 -0.354568 -0.219610 -0.219618 -0.229610 -0.190182 0.247344 0.247401 0.234786 0.234784 0.231345 0.231344 0.233273 0.00000 -1.28935794e+00 -1.92056743e-05 1.03935682e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2772 0.0000 2.6418 4.2094 -61.6293 -45.8753 -56.1480 0.0007 11.5667 0.0003 -7.0785 8.6756 -1.5971 0.0007 11.5667 0.0003 -75.0885 0.0056 4.9507 -4.6814 0.0166 19.6810 -2.3740 0.0050 0.6376 -0.0119 -1473.4630 -281.0851 -182.1123 0.1123 123.1661 0.0514 -0.0269 8.1033 -0.0469 -248.0667 -284.2626 -84.3036 -0.0394 5.6355 0.0401 0 -363.2457747 4.07E-9 2.503E-4 -5.2626693,6.4501086,-1.1874392,0.0005492,8.5995309,0.0001919 C01 [X(C8H7N1)] -1.2893579 -0.0000192 1.0393568 @ -0.000336606 -0.000075275 0.000723154 0.000026604 0.000001584 -0.000172334 -0.000424137 0.000044256 0.000780617 -0.000254442 0.000013833 -0.000001916 -0.000242925 -0.000001679 0.000004519 0.000037278 -0.000258508 -0.000038118 0.000030842 0.000258614 -0.000040017 0.000157882 -0.000004167 0.000092073 0.000588004 0.000031200 -0.000760942 0.000090338 -0.000101318 -0.000297432 0.000117085 0.000093092 -0.000310283 0.000059251 -0.000181194 -0.000004880 0.000059476 0.000178059 -0.000005957 0.000003384 -0.000086714 -0.000003594 0.000004479 0.000086651 -0.000002999 0.000083488 0.000001564 0.000038109 110.09230000000001 AuxInfo=1/0/N:9,8,6,7,4,5,3,2,1/E:(3,4)(5,6)/CRV:1.1,2.3,3.3,4.3,5.3,6.3,8.3,9.2/rA:16N2C3CC3C3C3C3C3C1HHHHHHH/rB:;s1s2;s2;s2;s4;s5;s6s7;s1;s3;s3;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000082558 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C8H7N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 110.09230000000001 0 1 AuxInfo=1/0/N:9,8,6,7,4,5,3,2,1/E:(3,4)(5,6)/CRV:1.1,2.3,3.3,4.3,5.3,6.3,8.3,9.2/rA:16N2C3CC3C3C3C3C3C1HHHHHHH/rB:;s1s2;s2;s2;s4;s5;s6s7;s1;s3;s3;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20217.inp" -scrdir="/scratch/" chk=000082558-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 000082558 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 12 12 12 12 12 12 12 12 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000773 0.000250 0.003076 0.001120 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.992166e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 370.7175203191 104 244 104 31 31 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.09230000000001 AuxInfo=1/0/N:9,8,6,7,4,5,3,2,1/E:(3,4)(5,6)/CRV:1.1,2.3,3.3,4.3,5.3,6.3,8.3,9.2/rA:16N2C3CC3C3C3C3C3C1HHHHHHH/rB:;s1s2;s2;s2;s4;s5;s6s7;s1;s3;s3;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 2.479219 0.000000 1.446118 1.528030 0.000000 3.336022 1.416398 2.554830 0.000000 3.336274 1.416411 2.554867 2.444943 0.000000 4.585694 2.455234 3.855839 1.413094 2.825122 0.000000 4.585864 2.455225 3.855849 2.825103 1.413085 2.447680 0.000000 5.099557 2.837938 4.365935 2.449424 2.449434 1.414612 1.414619 0.000000 1.205239 3.532053 2.651303 4.254394 4.253894 5.409149 5.408744 5.904634 0.000000 2.074286 2.175534 1.106382 2.702658 3.414240 4.091520 4.593252 4.864642 3.175432 0.000000 2.074450 2.175472 1.106376 3.414199 2.702575 4.593222 4.091438 4.864587 3.174808 1.780309 0.000000 3.405209 2.180427 2.757849 1.097072 3.439988 2.177528 3.922168 3.442135 4.251387 2.503638 3.742752 0.000000 3.405642 2.180433 2.757897 3.439981 1.097069 3.922184 2.177532 3.442149 4.250496 3.742759 2.503529 4.347721 0.000000 5.398315 3.445844 4.730494 2.176939 3.920701 1.095585 3.441658 2.180682 6.153224 4.793808 5.542783 2.504021 5.017766 0.000000 5.398587 3.445844 4.730525 3.920683 2.176935 3.441649 1.095585 2.180675 6.152605 5.542812 4.793736 5.017750 2.504039 4.348883 0.000000 6.163210 3.933666 5.461660 3.442652 3.442643 2.180956 2.180940 1.095728 6.915412 5.940021 5.939960 4.347140 4.347132 2.513416 2.513368 0.000000 C8H7N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.09230000000001 AuxInfo=1/0/N:9,8,6,7,4,5,3,2,1/E:(3,4)(5,6)/CRV:1.1,2.3,3.3,4.3,5.3,6.3,8.3,9.2/rA:16N2C3CC3C3C3C3C3C1HHHHHHH/rB:;s1s2;s2;s2;s4;s5;s6s7;s1;s3;s3;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; 3.8668855 1.0267719 0.9248572 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= 2346 NPrTT= 12145 LenC2= 2273 LenP2D= 8524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 1.15D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -363.146490804186 -363.184622373871 -0.038131569685 -363.232536951707 -0.047914577836 -363.114110259757 0.118426691951 -363.230470751267 -0.116360491510 -363.245733216128 -0.015262464861 -363.245754435292 -0.000021219164 -363.245759643090 -0.000005207798 -363.245770124691 -0.000010481600 -363.245769892742 0.000000231948 -363.245770311565 -0.000000418822 -363.245770334322 -0.000000022757 -363.245770361066 -0.000000026744 -363.245770362143 -0.000000001077 -363.245770362215 -0.000000000073 -363.245770362225 -0.000000000009 -363.245770362 16 3.613695280694e+02 -1.584534326273e+03 4.892015075219e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15901205. IVT= 52450 IEndB= 52450 NGot= 939524096 MDV= 924563117 LenX= 924563117 LenY= 924551860 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= 5460 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15895122. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 4.44D-15 1.96D-09 XBig12= 1.86D+02 8.05D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.44D-15 1.96D-09 XBig12= 5.07D+01 1.91D+00. 48 vectors produced by pass 2 Test12= 4.44D-15 1.96D-09 XBig12= 3.79D-01 1.07D-01. 48 vectors produced by pass 3 Test12= 4.44D-15 1.96D-09 XBig12= 8.70D-05 1.50D-03. 34 vectors produced by pass 4 Test12= 4.44D-15 1.96D-09 XBig12= 3.03D-08 5.08D-05. 6 vectors produced by pass 5 Test12= 4.44D-15 1.96D-09 XBig12= 3.46D-12 2.42D-07. 2 vectors produced by pass 6 Test12= 4.44D-15 1.96D-09 XBig12= 6.06D-16 3.91D-09. InvSVY: IOpt=1 It= 1 EMax= 3.64D-15 Solved reduced A of dimension 234 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.103 -0.008 85.032 -2.532 -0.004 56.474 192.461 -0.024 172.081 -8.098 -0.022 101.381 (Enter /mnt/data/applications/G09/g09/l716.exe) PT330.300S 2017-06-12T19:39:31.000+02:00 -14.03129 -9.97486 -9.94375 -9.93505 -9.92155 -9.92152 -9.92048 -9.92033 -9.92004 -0.87463 -0.79313 -0.73133 -0.68895 -0.66645 -0.56190 -0.55687 -0.50506 -0.47253 -0.44378 -0.42982 -0.39573 -0.39371 -0.38563 -0.33788 -0.33124 -0.31626 -0.29437 -0.29311 -0.25218 -0.24010 -0.23622 -0.05712 -0.05276 -0.01338 -0.01315 0.07325 0.07915 0.09073 0.11901 0.12613 0.12684 0.13906 0.14041 0.14924 0.17069 0.20346 0.21313 0.22152 0.23463 0.23792 0.26665 0.27104 0.27937 0.30622 0.31548 0.32999 0.33330 0.34124 0.35739 0.37011 0.38311 0.38430 0.39274 0.39848 0.41754 0.43268 0.45306 0.48124 0.49547 0.50179 0.56664 0.59570 0.59890 0.61374 0.64736 0.67272 0.68176 0.71156 0.74890 0.79698 0.86087 0.89712 0.90632 0.95160 0.96542 1.00828 1.06642 1.07723 1.08441 1.15013 1.15887 1.20549 1.28310 1.35179 1.48006 22.27210 22.39508 22.50763 22.53697 22.57797 22.63301 22.64985 22.75928 31.42041 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N C C C C C C C C H H H H H H H 0.022548 0.448360 -0.563026 -0.354577 -0.354567 -0.219604 -0.219613 -0.229626 -0.190171 0.247339 0.247396 0.234791 0.234789 0.231343 0.231342 0.233276 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N C C C C C C C C 0.022548 0.448360 -0.068291 -0.119786 -0.119778 0.011739 0.011729 0.003649 -0.190171 0.00000 1.23653575e+00 -3.74023679e-04 1.10160784e+00 1.10102765e+02 -7.93400709e-03 8.50321395e+01 -2.53171576e+00 -3.86874841e-03 5.64740246e+01 -17.9323 -8.6358 -7.0270 -0.0006 -0.0004 0.0005 18.6007 94.9722 232.5126 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 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 -14.9147 94.9721 232.5106 293.7458 321.0578 372.9978 401.2520 479.0679 603.4544 616.5758 703.0379 751.2903 816.6587 852.4380 908.1678 938.1603 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