Gaussian 09 GINC-KIMIK2032 CBGUSER 000271082 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 128.08769999999998 0 1 AuxInfo=1/0/N:10,9,7,8,5,6,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.1/rA:18O1NN2C3C3C3C3C3C3CHHHHHHHH/rB:s1;s2;s2;s4;s4;s5;s6;s7s8;s3;s5;s6;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15936.inp" -scrdir="/scratch/" chk=000271082.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271082 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 2 3 4 10 5 6 7 11 8 12 9 13 9 14 15 16 17 18 1.2458 1.2784 1.4794 1.4701 1.4028 1.4055 1.3976 1.0944 1.3948 1.0965 1.3986 1.09 1.4002 1.09 1.0904 1.1054 1.105 1.1054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 2 2 2 5 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 3 3 3 16 16 17 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 3 4 4 10 5 6 6 7 11 11 8 12 12 9 13 13 9 14 14 8 15 15 16 17 18 17 18 18 125.898 117.0776 117.0245 118.7649 121.5362 117.2715 121.1923 118.8733 120.6566 120.4701 119.1311 119.5918 121.2771 120.3867 119.5698 120.0435 120.1581 119.7567 120.0852 120.2585 119.9052 119.8363 112.9522 106.4381 112.8387 108.7208 107.0815 108.6944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 1 1 3 3 2 2 2 2 2 6 6 2 2 5 5 4 4 11 11 4 4 12 12 5 5 13 13 6 6 14 14 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 3 3 4 4 4 4 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 5 6 5 6 16 17 18 7 11 7 11 8 12 8 12 9 13 9 13 9 14 9 14 8 15 8 15 7 15 7 15 0.0228 -179.9937 179.9712 -0.0333 -0.0138 179.9817 -59.9371 -179.1694 61.6958 179.9974 -0.0037 0.0021 -179.999 -179.9923 0.0086 0.0032 -179.9959 -0.0052 179.9908 179.9959 -0.0081 -0.0055 179.99 179.9936 -0.0109 0.003 -179.9951 -179.993 0.0089 0.0024 -179.9994 -179.993 0.0051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 15112 LenC2= 2798 LenP2D= 10144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 8.51D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00641 0.00761 0.01483 0.01628 0.02042 0.02082 0.02090 0.02096 0.02105 0.02113 0.02115 0.02128 0.02903 0.09809 0.10160 0.14911 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16124 0.21946 0.22001 0.22425 0.24376 0.24990 0.25055 0.29554 0.32676 0.33093 0.33128 0.33405 0.34083 0.34421 0.34781 0.34812 0.34839 0.40541 0.41604 0.43079 0.45214 0.45792 0.45807 0.47777 0.59943 0.77375 RFO step: Lambda=-9.06701756D-06. 1 2 3 0.00172198 0.00000432 0.00000000 0.00000231 0.00000059 0.00000059 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.49465 2.49547 2.79720 2.79160 2.66881 2.66485 2.66551 2.06436 2.66778 2.06537 2.67570 2.06979 2.67287 2.06955 2.07003 2.09555 2.07722 2.09581 2.19208 2.05910 2.03200 1.95564 2.10082 2.05160 2.13076 2.06811 2.08398 2.13110 2.07128 2.07753 2.13437 2.10225 2.08536 2.09558 2.09951 2.08717 2.09650 2.09445 2.09395 2.09478 1.94592 1.86991 1.94517 1.92754 1.84994 1.92639 -0.00073 -3.14059 -3.14020 0.00115 -0.00021 3.14115 -1.02809 -3.13894 1.03526 3.14140 -0.00002 0.00005 -3.14136 -3.14134 0.00024 0.00002 3.14159 -0.00003 -3.14154 3.14138 -0.00013 -0.00011 3.14153 3.14150 -0.00004 -0.00006 3.14147 3.14145 -0.00021 0.00013 -3.14140 -3.14151 0.00014 0.00006 -0.00101 -0.00089 0.00008 0.00054 0.00030 0.00005 -0.00013 0.00005 -0.00004 -0.00013 -0.00005 -0.00021 -0.00005 0.00000 -0.00014 0.00012 -0.00017 -0.00033 -0.00036 0.00069 0.00113 0.00045 0.00023 -0.00068 0.00030 -0.00013 -0.00017 0.00031 -0.00020 -0.00011 0.00002 0.00010 -0.00013 0.00008 0.00001 -0.00010 -0.00003 0.00001 0.00002 -0.00005 -0.00005 -0.00005 -0.00001 0.00010 0.00006 0.00004 -0.00004 -0.00003 -0.00003 0.00003 0.00003 -0.00006 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 -0.00003 0.00035 -0.00002 0.00001 0.00002 0.00008 -0.00002 0.00005 0.00000 0.00005 0.00002 0.00006 0.00002 0.00002 0.00001 0.00002 0.00001 0.00003 -0.00009 0.00006 0.00022 0.00017 -0.00012 -0.00006 0.00004 0.00000 -0.00004 0.00006 0.00000 -0.00006 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00003 0.00024 0.00001 -0.00013 -0.00002 -0.00014 -0.00001 -0.00005 -0.00001 -0.00002 0.00003 0.00002 0.00013 0.00011 0.00013 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00000 0.00107 -0.00125 -0.00383 0.00007 0.00117 0.00066 -0.00011 -0.00028 -0.00002 -0.00015 -0.00044 -0.00017 -0.00064 -0.00018 -0.00004 -0.00041 0.00025 -0.00051 -0.00114 -0.00088 0.00202 0.00300 0.00090 0.00142 -0.00233 0.00127 -0.00066 -0.00060 0.00110 -0.00096 -0.00014 -0.00003 0.00079 -0.00077 0.00025 0.00021 -0.00046 -0.00026 0.00004 0.00022 -0.00049 -0.00142 -0.00028 0.00036 0.00084 0.00105 0.00243 -0.00214 -0.00220 -0.00221 0.00201 0.00200 -0.00348 -0.00272 -0.00292 -0.00013 -0.00001 -0.00011 0.00000 0.00018 0.00003 0.00016 0.00002 0.00002 0.00005 -0.00009 -0.00007 -0.00013 -0.00010 0.00003 0.00005 0.00001 0.00000 -0.00002 -0.00003 0.00004 0.00005 0.00002 0.00003 0.00084 -0.00128 -0.00348 0.00005 0.00118 0.00068 -0.00004 -0.00030 0.00003 -0.00015 -0.00039 -0.00015 -0.00058 -0.00016 -0.00002 -0.00040 0.00027 -0.00050 -0.00111 -0.00097 0.00208 0.00322 0.00108 0.00131 -0.00238 0.00130 -0.00066 -0.00064 0.00116 -0.00097 -0.00020 -0.00002 0.00078 -0.00075 0.00024 0.00021 -0.00045 -0.00030 0.00007 0.00022 -0.00046 -0.00118 -0.00027 0.00023 0.00082 0.00091 0.00242 -0.00220 -0.00222 -0.00224 0.00204 0.00201 -0.00335 -0.00260 -0.00280 -0.00013 -0.00002 -0.00011 0.00000 0.00019 0.00003 0.00017 0.00001 0.00003 0.00005 -0.00010 -0.00007 -0.00013 -0.00010 0.00003 0.00005 0.00001 0.00000 -0.00002 -0.00003 0.00004 0.00005 0.00002 0.00003 2.49549 2.49419 2.79372 2.79165 2.66999 2.66553 2.66547 2.06406 2.66780 2.06522 2.67531 2.06964 2.67229 2.06938 2.07001 2.09515 2.07749 2.09530 2.19098 2.05813 2.03408 1.95885 2.10190 2.05291 2.12838 2.06941 2.08332 2.13045 2.07244 2.07657 2.13417 2.10222 2.08614 2.09483 2.09975 2.08738 2.09605 2.09416 2.09403 2.09500 1.94546 1.86873 1.94490 1.92777 1.85076 1.92729 0.00168 3.14040 3.14077 -0.00108 0.00183 -3.14002 -1.03144 -3.14154 1.03246 3.14126 -0.00003 -0.00006 -3.14136 -3.14115 0.00027 0.00018 -3.14158 0.00000 -3.14149 3.14129 -0.00020 -0.00024 3.14143 3.14153 0.00001 -0.00005 3.14147 3.14143 -0.00023 0.00017 -3.14135 -3.14149 0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001130 0.000262 0.005003 0.001721 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.092760e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 2 3 4 10 5 6 7 11 8 12 9 13 9 14 15 16 17 18 1.3201 1.3205 1.4802 1.4772 1.4123 1.4102 1.4105 1.0924 1.4117 1.0929 1.4159 1.0953 1.4144 1.0952 1.0954 1.1089 1.0992 1.1091 -DE/DX = 0.0001|-DE/DX = -0.001|-DE/DX = -0.0009|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0003|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 1 1 3 2 2 2 5 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 3 3 3 16 16 17 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 3 4 4 10 5 6 6 7 11 11 8 12 12 9 13 13 9 14 14 8 15 15 16 17 18 17 18 18 125.5972 117.9777 116.425 112.0497 120.3682 117.5481 122.0837 118.494 119.4032 122.1028 118.6757 119.0338 122.2904 120.4499 119.4823 120.0677 120.2932 119.5859 120.1209 120.0033 119.9746 120.0221 111.493 107.1378 111.4498 110.4397 105.9937 110.3738 -DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0007|-DE/DX = 0.0011|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 1 4 1 1 3 3 2 2 2 2 2 6 6 2 2 5 5 4 4 11 11 4 4 12 12 5 5 13 13 6 6 14 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 3 3 4 4 4 4 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 10 10 5 6 5 6 16 17 18 7 11 7 11 8 12 8 12 9 13 9 13 9 14 9 14 8 15 8 15 7 15 7 -0.042 180.0573 180.0796 0.066 -0.0119 -180.0254 -58.9051 -179.848 59.3158 179.9888 -0.0011 0.0029 -179.9869 -179.9853 0.0137 0.0009 -180.0 -0.0016 -179.9969 179.988 -0.0073 -0.0062 179.9966 179.9948 -0.0024 -0.0036 179.993 179.9917 -0.0118 0.0075 -179.989 -179.9953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08769999999998 AuxInfo=1/0/N:10,9,7,8,5,6,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.1/rA:18O1NN2C3C3C3C3C3C3CHHHHHHHH/rB:s1;s2;s2;s4;s4;s5;s6;s7s8;s3;s5;s6;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.245798 0.000000 2.248135 1.278434 0.000000 2.327802 1.479434 2.354119 0.000000 3.611389 2.515463 2.794612 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2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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|18 H 1S|2S 1.13258 0.85901 0.97310 0.92962 1.31121 0.94351 1.09812 0.40742 0.21544 0.39993 1.15945 0.83059 0.88364 0.61723 1.02813 0.96189 1.01431 0.15919 0.05047 0.32911 1.15982 0.83026 0.88798 0.80065 0.93022 1.04105 0.90987 0.00328 0.23500 0.28129 1.17440 0.81401 0.77164 0.31411 0.77973 0.95913 0.83729 -0.05339 -0.19161 0.21884 1.17437 0.81407 0.75759 0.52939 0.94121 0.93574 0.74799 0.06888 0.14859 0.21524 1.17436 0.81408 0.75512 0.54303 0.92937 0.94834 0.74813 0.07861 0.16083 0.22125 1.17438 0.81412 0.75639 0.51675 0.92056 0.94370 0.75819 -0.03034 0.09906 0.24300 1.17438 0.81414 0.75664 0.51316 0.92715 0.93785 0.75793 0.01155 0.06249 0.24017 1.17441 0.81413 0.75921 0.52038 0.94917 0.91869 0.74607 0.15036 -0.02832 0.23341 1.17424 0.81443 0.73891 0.69857 0.78311 0.96420 0.95222 0.09089 0.22595 0.22561 0.50790 0.20517 0.50587 0.20598 0.51733 0.24595 0.51725 0.24495 0.51769 0.24579 0.50500 0.25056 0.51010 0.25431 0.50500 0.25042 -1.2492 1.1852 -0.1030 1.7251 -46.2519 -57.6065 -60.8862 3.5353 -0.0586 -0.0991 8.6630 -2.6917 -5.9713 3.5353 -0.0586 -0.0991 1.8152 4.5518 -8.0644 -20.3216 10.0909 -3.1397 6.6320 -1.9726 -3.6560 2.1899 -1400.6088 -395.3632 -71.8088 21.9186 -10.1918 1.4816 8.7546 -11.6800 12.7607 -334.2131 -296.2304 -90.0923 3.6724 -5.9413 -6.4293 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08769999999998 AuxInfo=1/0/N:10,9,7,8,5,6,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.1/rA:18O1NN2C3C3C3C3C3C3CHHHHHHHH/rB:s1;s2;s2;s4;s4;s5;s6;s7s8;s3;s5;s6;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.320110 0.000000 2.348612 1.320545 0.000000 2.401485 1.480216 2.382154 0.000000 3.687926 2.509830 2.782107 1.412273 0.000000 2.753010 2.471928 3.649347 1.410178 2.469570 0.000000 4.827338 3.789862 4.191660 2.425857 1.410527 2.834571 0.000000 4.164679 3.767289 4.808788 2.427372 2.838048 1.411726 2.451187 0.000000 5.021328 4.281823 5.027713 2.801918 2.453305 2.451123 1.415919 1.414421 0.000000 2.660029 2.321806 1.477249 3.698939 4.257414 4.792151 5.665518 6.076441 6.443667 0.000000 4.024978 2.716489 2.437494 2.168582 1.092414 3.447410 2.195614 3.930058 3.455733 3.862565 0.000000 2.369601 2.649337 3.959345 2.163134 3.445581 1.092946 3.926965 2.199094 3.455567 4.831619 4.326417 0.000000 5.804379 4.675886 4.850629 3.420286 2.170238 3.929858 1.095287 3.443890 2.181397 6.320324 2.530286 5.022218 0.000000 4.806795 4.642390 5.777053 3.421478 3.933204 2.172327 3.444365 1.095156 2.180510 6.963717 5.025189 2.536459 4.349935 0.000000 6.090004 5.377211 6.099890 3.897333 3.443630 3.442553 2.180502 2.179664 1.095415 7.528053 4.363141 4.365050 2.511971 2.512072 0.000000 2.615922 2.630449 2.147641 4.036325 4.756869 4.964348 6.130146 6.293135 6.789528 1.108920 4.481270 4.853709 6.848053 7.104382 7.875178 0.000000 3.744145 3.232413 2.085071 4.464663 4.739208 5.683200 6.137062 6.888536 7.083464 1.099215 4.108536 5.836019 6.637654 7.836588 8.140255 1.813654 0.000000 2.620568 2.632809 2.147209 4.037187 4.755636 4.966359 6.128744 6.294245 6.789214 1.109054 4.478807 4.857237 6.845730 7.106051 7.874657 1.771279 1.813039 0.000000 3.4669235 0.8417778 0.6802049 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 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= 2926 NPrTT= 15112 LenC2= 2795 LenP2D= 10141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 9.10D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -455.355226118354 -455.257767898930 0.097458219425 -455.355754975097 -0.097987076167 -455.084530637535 0.271224337562 -455.582196478395 -0.497665840860 -455.589389761646 -0.007193283251 -455.595057185839 -0.005667424193 -455.595201385404 -0.000144199566 -455.595216870698 -0.000015485293 -455.595218240209 -0.000001369511 -455.595279117579 -0.000060877370 -455.595279212935 -0.000000095357 -455.595279126498 0.000000086437 -455.595279240900 -0.000000114402 -455.595279270863 -0.000000029963 -455.595279271472 -0.000000000608 -455.595279271507 -0.000000000035 -455.595279271519 -0.000000000012 -455.595279272 18 4.538935543039e+02 -2.045031889826e+03 6.441860918098e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24054182. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.91490063e-01 4.66292095e-01 -4.05348384e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.027519206 -0.081901528 0.005931194 -0.027989188 0.034668276 -0.002763325 0.012146542 0.051165291 -0.003271057 -0.001942701 0.001966381 -0.000143377 0.010132928 0.009622265 -0.000465794 0.011888437 -0.010208908 0.000891501 -0.003085828 0.008353507 -0.000609364 -0.007130742 -0.005974643 0.000263101 -0.012683046 -0.000047936 -0.000228760 -0.000461424 0.000112685 0.000276039 0.001924029 -0.002917939 0.000211929 0.000459378 0.002858566 -0.000179983 -0.001299941 0.003206001 -0.000247552 -0.001908591 -0.002783720 0.000157223 -0.003555217 0.000431824 -0.000082849 -0.001095645 -0.003009630 0.001606500 -0.001936652 -0.002405461 0.000020688 -0.000981544 -0.003135031 -0.001366112 0.081901528 0.015598183 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -455.605333783463 -455.605425545790 -0.000091762327 -455.605398143397 0.000027402393 -455.605428238037 -0.000030094640 -455.605432947803 -0.000004709767 -455.605501925075 -0.000068977272 -455.605501478031 0.000000447044 -455.605501984121 -0.000000506090 -455.605502071645 -0.000000087524 -455.605502108074 -0.000000036429 -455.605502111444 -0.000000003371 -455.605502111546 -0.000000000102 -455.605502111561 -0.000000000015 -455.605502111571 -0.000000000010 -455.605502112 14 4.534263395773e+02 -2.035655910972e+03 6.398400102219e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24053822. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 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 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 -18.768103 -14.162505 -14.037837 -9.963810 -9.924215 -9.923810 -9.923356 -9.923232 -9.922893 -9.921946 -1.046453 -0.870920 -0.801847 -0.734707 -0.693245 -0.668027 -0.596611 -0.562148 -0.522191 -0.478185 -0.452799 -0.443629 -0.437405 -0.409912 -0.407737 -0.390928 -0.369404 -0.368759 -0.334166 -0.332713 -0.318998 -0.253618 -0.245524 -0.242886 -0.220055 -0.217303 -0.106614 -0.052617 -0.032169 0.072028 0.090549 0.094599 0.107764 0.122083 0.129348 0.132001 0.151253 0.156227 0.171369 0.179686 0.183220 0.206440 0.234001 0.247631 0.252963 0.257699 0.264335 0.264988 0.271311 0.321009 0.323246 0.327409 0.333490 0.345274 0.365191 0.372901 0.378748 0.383289 0.388800 0.391057 0.416472 0.446979 0.462938 0.466783 0.516595 0.540244 0.543772 0.581591 0.594593 0.604999 0.617126 0.621052 0.650246 0.706307 0.726364 0.728778 0.813104 0.843058 0.878057 0.895563 0.903045 0.946616 0.982137 0.991124 1.038140 1.044359 1.085934 1.097520 1.130599 1.189656 1.266627 1.291802 1.389101 1.422182 1.469547 1.686664 22.254228 22.524735 22.539841 22.544277 22.616638 22.655282 22.752794 31.372986 31.484252 41.536849 29.118062 22.046085 22.047475 15.955598 15.956255 15.954414 15.955713 15.955843 15.955068 15.956604 2.330657 2.442115 1.556644 1.731720 1.628942 1.704752 1.671950 1.512870 1.542671 1.499114 1.621451 1.438915 1.883961 1.617143 1.313804 1.183132 1.097186 1.192558 1.114943 1.451755 1.376091 2.022376 1.324650 1.217959 1.983760 2.350935 2.084247 1.402071 1.789541 2.149134 1.792605 2.030537 1.239772 1.159170 1.532131 1.564322 1.486960 1.265069 1.889278 1.107652 1.596225 1.004591 1.481098 1.260347 2.226951 1.533826 1.485590 1.269171 1.265722 1.331459 1.364577 1.769301 1.630245 1.843525 1.802994 1.945110 1.538341 2.240261 1.516209 1.868902 2.486762 2.005463 1.520254 1.940370 2.338547 2.040556 2.184713 2.461115 2.253059 3.241259 2.125271 2.095163 2.063695 2.810235 2.339515 2.407365 2.424868 2.374519 2.919535 2.830998 2.893895 2.898021 2.855213 2.908972 3.017665 2.486489 2.744086 2.628179 2.649355 2.589395 2.787443 2.668439 3.809242 3.954727 2.914992 5.193670 57.410385 57.408561 57.395517 57.405332 57.393496 57.395796 57.381708 80.092422 80.048285 105.844468 4.534263395773D+02 PT299.800S 2018-03-16T07:33:30.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N C C C C C C C H H H H H H H H -0.269948 -0.034027 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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|18 H 1S|2S 1.13274 0.85890 0.98219 0.95055 1.29087 0.90271 1.09717 0.41956 0.23748 0.42159 1.15958 0.83054 0.87968 0.67864 1.00794 0.94032 1.00006 0.15764 0.05285 0.34482 1.16004 0.83006 0.90496 0.83901 0.92409 0.99727 0.89375 0.02197 0.21944 0.28624 1.17442 0.81405 0.77162 0.32137 0.77396 0.95759 0.83438 -0.07403 -0.18808 0.21842 1.17438 0.81409 0.75752 0.54070 0.93737 0.93107 0.74722 0.06386 0.14437 0.21930 1.17438 0.81409 0.75590 0.54889 0.92424 0.94591 0.74487 0.07999 0.15442 0.22208 1.17442 0.81415 0.75601 0.53019 0.91355 0.93781 0.75320 -0.02203 0.09458 0.24534 1.17442 0.81417 0.75657 0.52544 0.91917 0.93244 0.75289 0.01319 0.06301 0.24366 1.17444 0.81416 0.75898 0.53247 0.94401 0.90998 0.74234 0.14654 -0.02599 0.23763 1.17425 0.81439 0.74034 0.70083 0.78682 0.96112 0.95027 0.08874 0.22171 0.22613 0.50807 0.20285 0.50659 0.20369 0.51477 0.25132 0.51477 0.25037 0.51503 0.25066 0.50235 0.24795 0.51211 0.25676 0.50232 0.24806 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N C C C C C C C H H H H H H H H -0.293751 -0.052066 -0.076833 0.396296 -0.329866 -0.364783 -0.197222 -0.194940 -0.234565 -0.664593 0.289073 0.289720 0.233915 0.234853 0.234309 0.249699 0.231136 0.249619 0.00000 -5.70371367e-01 4.65445012e-01 -4.07399181e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4497 1.1830 -0.1036 1.8740 -46.7606 -57.6317 -61.2767 3.5311 -0.0582 -0.1287 8.4624 -2.4087 -6.0537 3.5311 -0.0582 -0.1287 -3.3208 0.7669 -7.9648 -21.0494 9.4289 -3.1605 6.0722 -2.7967 -3.5478 2.1570 -1416.6929 -403.6210 -72.4485 21.9761 -10.3863 -1.1312 8.4668 -11.8795 12.7089 -336.6089 -300.0324 -91.8878 3.4456 -5.9206 -6.4525 0 -455.6055021 4.488E-9 5.005E-4 6.2915743,-1.7908035,-4.5007708,2.6252786,-0.0432596,-0.0957027 C01 [X(C7H8N2O1)] -0.5703714 0.465445 -0.0407399 @ 0.000013100 -0.000055851 0.000056465 -0.001016977 0.001766597 -0.000298514 0.000001665 -0.001686391 0.000201875 0.002204244 -0.000707873 0.000120271 -0.000630710 0.000145166 -0.000012986 -0.000573313 0.000120606 -0.000006081 0.000041931 0.000146238 -0.000014837 -0.000046317 0.000032407 -0.000009248 0.000022942 -0.000082506 0.000003067 0.000303728 0.000010545 -0.000102189 -0.000094032 -0.000093173 -0.000000131 0.000023929 0.000053125 -0.000001120 -0.000085101 -0.000089497 -0.000000425 -0.000015987 0.000066184 -0.000005195 -0.000002839 0.000002191 -0.000001999 -0.000068855 0.000136072 -0.000064192 0.000025896 0.000128027 0.000026779 -0.000103306 0.000108134 0.000108460 128.08769999999998 AuxInfo=1/0/N:10,9,7,8,5,6,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.1/rA:18O1NN2C3C3C3C3C3C3CHHHHHHHH/rB:s1;s2;s2;s4;s4;s5;s6;s7s8;s3;s5;s6;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000271082 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H8N2O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08769999999998 0 1 AuxInfo=1/0/N:10,9,7,8,5,6,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.1/rA:18O1NN2C3C3C3C3C3C3CHHHHHHHH/rB:s1;s2;s2;s4;s4;s5;s6;s7s8;s3;s5;s6;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30449.inp" -scrdir="/scratch/" chk=000271082-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 000271082 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.002202 0.000499 0.006336 0.002240 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.140724e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 486.7840615600 116 272 116 36 36 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08769999999998 AuxInfo=1/0/N:10,9,7,8,5,6,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.1/rA:18O1NN2C3C3C3C3C3C3CHHHHHHHH/rB:s1;s2;s2;s4;s4;s5;s6;s7s8;s3;s5;s6;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.320109 0.000000 2.348611 1.320545 0.000000 2.401484 1.480216 2.382154 0.000000 3.687925 2.509830 2.782107 1.412272 0.000000 2.753010 2.471928 3.649347 1.410178 2.469570 0.000000 4.827338 3.789862 4.191660 2.425857 1.410528 2.834572 0.000000 4.164679 3.767289 4.808788 2.427372 2.838048 1.411725 2.451187 0.000000 5.021327 4.281823 5.027713 2.801918 2.453305 2.451124 1.415918 1.414421 0.000000 2.660029 2.321806 1.477249 3.698940 4.257414 4.792151 5.665519 6.076441 6.443668 0.000000 4.024977 2.716490 2.437494 2.168583 1.092414 3.447411 2.195615 3.930058 3.455733 3.862565 0.000000 2.369601 2.649337 3.959346 2.163134 3.445580 1.092946 3.926966 2.199093 3.455567 4.831619 4.326417 0.000000 5.804379 4.675887 4.850629 3.420287 2.170239 3.929859 1.095288 3.443890 2.181397 6.320325 2.530286 5.022219 0.000000 4.806794 4.642390 5.777053 3.421478 3.933204 2.172327 3.444365 1.095157 2.180510 6.963718 5.025189 2.536459 4.349935 0.000000 6.090004 5.377212 6.099890 3.897333 3.443630 3.442553 2.180501 2.179664 1.095415 7.528054 4.363141 4.365049 2.511971 2.512072 0.000000 2.615922 2.630449 2.147641 4.036325 4.756869 4.964348 6.130146 6.293135 6.789529 1.108919 4.481270 4.853710 6.848054 7.104383 7.875178 0.000000 3.744145 3.232414 2.085072 4.464664 4.739208 5.683201 6.137063 6.888537 7.083464 1.099216 4.108536 5.836020 6.637655 7.836589 8.140255 1.813653 0.000000 2.620569 2.632809 2.147209 4.037187 4.755636 4.966359 6.128744 6.294245 6.789214 1.109053 4.478807 4.857237 6.845731 7.106051 7.874657 1.771279 1.813039 0.000000 C7H8N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08769999999998 AuxInfo=1/0/N:10,9,7,8,5,6,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.1/rA:18O1NN2C3C3C3C3C3C3CHHHHHHHH/rB:s1;s2;s2;s4;s4;s5;s6;s7s8;s3;s5;s6;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 3.4669238 0.8417778 0.6802048 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= 2926 NPrTT= 15112 LenC2= 2795 LenP2D= 10141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 9.10D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -455.359438883135 -455.132163394288 0.227275488847 -455.283350630999 -0.151187236710 -455.008495409754 0.274855221245 -455.598663561977 -0.590168152224 -455.597924319878 0.000739242100 -455.605143925224 -0.007219605346 -455.605407122867 -0.000263197643 -455.605421009236 -0.000013886369 -455.605424031115 -0.000003021878 -455.605495516800 -0.000071485685 -455.605492881559 0.000002635241 -455.605495714655 -0.000002833096 -455.605495754780 -0.000000040124 -455.605495778477 -0.000000023698 -455.605495780069 -0.000000001592 -455.605495780135 -0.000000000067 -455.605495780140 -0.000000000004 -455.605495780143 -0.000000000003 -455.605495780 19 4.534263800926e+02 -2.035655998226e+03 6.398400607937e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24054014. IVT= 60538 IEndB= 60538 NGot= 939524096 MDV= 916435268 LenX= 916435268 LenY= 916421371 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24047473. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.05D-15 1.75D-09 XBig12= 3.28D+02 9.33D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.05D-15 1.75D-09 XBig12= 3.64D+02 4.83D+00. 54 vectors produced by pass 2 Test12= 5.05D-15 1.75D-09 XBig12= 1.42D+00 1.89D-01. 54 vectors produced by pass 3 Test12= 5.05D-15 1.75D-09 XBig12= 4.69D-04 3.22D-03. 38 vectors produced by pass 4 Test12= 5.05D-15 1.75D-09 XBig12= 5.55D-08 3.54D-05. 7 vectors produced by pass 5 Test12= 5.05D-15 1.75D-09 XBig12= 5.06D-12 4.21D-07. 2 vectors produced by pass 6 Test12= 5.05D-15 1.75D-09 XBig12= 8.19D-16 4.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 263 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.513 -4.579 100.403 0.006 0.001 41.069 253.910 -23.376 273.429 -0.001 0.015 59.767 (Enter /mnt/data/applications/G09/g09/l716.exe) PT430.400S 2018-03-16T07:35:26.000+01:00 -18.76810 -14.16251 -14.03784 -9.96381 -9.92421 -9.92381 -9.92335 -9.92323 -9.92289 -9.92195 -1.04645 -0.87092 -0.80185 -0.73471 -0.69324 -0.66803 -0.59661 -0.56215 -0.52219 -0.47818 -0.45280 -0.44363 -0.43740 -0.40991 -0.40774 -0.39093 -0.36940 -0.36876 -0.33416 -0.33271 -0.31900 -0.25362 -0.24552 -0.24289 -0.22005 -0.21730 -0.10661 -0.05261 -0.03217 0.07203 0.09055 0.09460 0.10776 0.12209 0.12935 0.13200 0.15125 0.15623 0.17137 0.17968 0.18322 0.20644 0.23401 0.24763 0.25297 0.25770 0.26433 0.26500 0.27131 0.32101 0.32325 0.32741 0.33350 0.34527 0.36519 0.37290 0.37876 0.38329 0.38880 0.39110 0.41647 0.44698 0.46293 0.46678 0.51659 0.54024 0.54377 0.58159 0.59459 0.60500 0.61713 0.62105 0.65023 0.70630 0.72636 0.72877 0.81311 0.84306 0.87805 0.89556 0.90305 0.94662 0.98213 0.99114 1.03812 1.04436 1.08594 1.09752 1.13060 1.18966 1.26663 1.29180 1.38910 1.42219 1.46954 1.68667 22.25423 22.52474 22.53983 22.54428 22.61664 22.65529 22.75280 31.37299 31.48425 41.53685 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N C C C C C C C H H H H H H H H -0.293750 -0.052077 -0.076831 0.396322 -0.329848 -0.364785 -0.197221 -0.194937 -0.234582 -0.664591 0.289051 0.289726 0.233910 0.234847 0.234315 0.249695 0.231136 0.249621 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N N C C C C C C C -0.293750 -0.052077 -0.076831 0.396322 -0.040797 -0.075060 0.036689 0.039910 -0.000266 0.065861 0.00000 -5.66805545e-01 -4.71548617e-01 5.80808868e-04 1.42512952e+02 -4.57891752e+00 1.00402691e+02 5.51979868e-03 8.59360812e-04 4.10693012e+01 -8.9249 -0.0010 -0.0008 0.0002 10.3351 11.5670 55.2630 121.8548 166.1051 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 55.1659 121.8346 166.0938 184.7066 250.0898 339.6076 363.4331 407.8976 466.2548 477.3181 611.0740 659.4033 664.5699 691.9486 782.4404 811.8463 857.3189 952.3259 967.7394 989.6446 993.9397 1005.5729 1019.3639 1047.2817 1073.5776 1091.4724 1149.1483 1171.3773 1174.3205 1232.3172 1302.4045 1348.3965 1395.5788 1418.3272 1442.6848 1445.6709 1455.9212 1465.4323 1601.0207 1608.7521 2957.2577 3026.6146 3127.7507 3135.2230 3148.3655 3164.5910 3184.3722 3189.5365 4.8981 3.6712 1.0848 3.7208 3.8170 4.3603 6.1181 2.8926 3.5132 6.8703 6.4375 5.4206 6.0095 2.0305 1.7129 4.3081 1.2424 1.4010 7.5301 6.3096 1.3703 1.3177 2.0821 1.3520 1.5102 2.4263 1.8894 1.0639 1.2789 6.6595 1.3789 3.8425 8.8700 1.3155 1.0463 1.3278 1.7369 2.2191 6.2061 7.1818 1.0364 1.0967 1.0986 1.0859 1.0908 1.0964 1.0951 1.0966 0.0088 0.0321 0.0176 0.0748 0.1407 0.2963 0.4761 0.2836 0.4500 0.9222 1.4163 1.3887 1.5638 0.5728 0.6179 1.6729 0.5380 0.7486 4.1550 3.6409 0.7976 0.7851 1.2747 0.8737 1.0255 1.7030 1.4700 0.8601 1.0391 5.9585 1.3781 4.1162 10.1785 1.5591 1.2831 1.6350 2.1692 2.8078 9.3726 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