Gaussian 09 GINC-KIMIK2035 CBGUSER 000296361 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 130.087 0 1 AuxInfo=1/0/N:7,8,10,9,6,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.2,8.2,9.2/rA:19NN2N2N2NC3CCC3C3HHHHHHHHH/rB:;;;;s1s2s3;s1;s1;s2s4s5;s3s4;s7;s7;s7;s8;s8;s8;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12585.inp" -scrdir="/scratch/" chk=000296361.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 000296361 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 2 3 3 4 4 5 5 5 7 7 7 8 8 8 10 6 7 8 6 9 6 10 9 10 9 18 19 11 12 13 14 15 16 17 1.37 1.4791 1.4786 1.3934 1.3824 1.4039 1.3579 1.3963 1.3629 1.3754 1.007 1.0058 1.0992 1.1073 1.1074 1.1072 1.0993 1.1072 1.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 6 6 7 6 6 9 9 9 18 1 1 2 1 1 1 11 11 12 1 1 1 14 14 15 2 2 4 3 3 4 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 7 8 8 9 10 10 18 19 19 2 3 3 11 12 13 12 13 13 14 15 16 15 16 16 4 5 5 4 17 17 120.3216 120.4162 119.2619 114.9867 115.7146 114.9872 120.1817 120.5159 119.3001 118.2376 118.218 123.5445 111.0587 110.4937 110.4705 108.9185 108.9092 106.8774 110.476 111.0665 110.4511 108.8838 106.9743 108.8789 124.846 117.6817 117.4722 125.921 117.1169 116.9622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 9 9 6 6 10 10 6 6 10 10 9 9 18 18 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 9 9 6 6 10 10 9 9 10 10 9 9 9 9 2 3 2 3 11 12 13 11 12 13 14 15 16 14 15 16 1 3 4 5 1 2 4 17 2 5 3 17 2 4 2 4 -179.9118 0.1225 -0.104 179.9303 -179.861 59.154 -58.9034 0.3289 -120.6561 121.2866 -59.0646 -179.9991 59.0895 120.7452 -0.1892 -121.1007 -179.9665 -0.0028 0.0345 -179.8988 179.946 -0.0177 0.0091 -179.9785 -0.0422 179.8912 0.0187 -179.9936 -179.7553 0.3064 -0.3092 179.7525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 114 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 2963 LenP2D= 10664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 4.09D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00645 0.00652 0.00999 0.01748 0.01849 0.01892 0.01928 0.02015 0.02017 0.02089 0.02111 0.02216 0.07221 0.07241 0.07394 0.07402 0.14510 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16013 0.16081 0.23567 0.23731 0.25000 0.25000 0.25000 0.25005 0.27853 0.32818 0.32884 0.32897 0.32901 0.33332 0.33726 0.33765 0.34671 0.34728 0.41947 0.43437 0.46398 0.46602 0.46879 0.47469 0.50085 0.50692 0.52558 0.59111 RFO step: Lambda=-1.08562911D-05 EMin= 6.45160760D-03 1 2 3 0.00158469 0.00000258 0.00000000 0.00000213 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2.58862 2.78926 2.78609 2.60640 2.58753 2.62761 2.56725 2.61766 2.57444 2.58919 1.92215 1.92212 2.08167 2.08665 2.08647 2.08774 2.08113 2.08766 2.06923 2.08517 2.08286 2.11516 1.99974 1.99076 1.98046 2.07557 2.08678 2.12083 2.05517 2.05038 2.17763 1.89546 1.93902 1.93860 1.90992 1.90997 1.87064 1.93817 1.89777 1.93793 1.90944 1.87081 1.90944 2.19624 2.05122 2.03573 2.22155 2.03227 2.02937 -3.14097 0.00109 -0.00134 3.14072 -3.13752 1.04424 -1.03629 0.00608 -2.09535 2.10730 -1.04091 3.14049 1.03884 2.09868 -0.00311 -2.10475 -3.14103 0.00006 -0.00007 -3.14075 3.14106 -0.00003 -0.00001 -3.14132 0.00004 3.14073 0.00000 3.14132 -3.14050 0.00192 -0.00203 3.14039 0.00053 0.00010 0.00008 -0.00063 -0.00065 -0.00016 0.00018 0.00042 0.00000 0.00042 -0.00036 -0.00046 0.00006 0.00001 0.00001 0.00001 0.00005 0.00001 0.00007 -0.00027 -0.00016 0.00043 0.00036 -0.00010 -0.00001 -0.00031 -0.00017 0.00049 0.00013 -0.00023 0.00009 0.00027 -0.00009 -0.00010 -0.00009 -0.00008 0.00009 -0.00005 0.00023 -0.00006 -0.00010 0.00006 -0.00009 -0.00023 0.00035 -0.00012 -0.00012 0.00000 0.00011 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00086 0.00000 0.00001 0.00001 0.00004 0.00044 0.00037 0.00050 0.00024 0.00045 -0.00001 -0.00001 0.00016 -0.00010 -0.00010 -0.00009 0.00016 -0.00010 0.00010 -0.00004 -0.00001 0.00005 0.00061 0.00061 0.00046 -0.00037 -0.00019 0.00057 0.00027 0.00032 -0.00059 0.00006 -0.00011 -0.00011 0.00001 0.00002 0.00013 -0.00010 0.00015 -0.00010 0.00000 0.00006 0.00000 -0.00045 0.00030 0.00015 -0.00064 0.00033 0.00030 -0.00008 -0.00001 -0.00002 0.00005 0.00008 0.00009 0.00007 0.00001 0.00003 0.00001 -0.00002 -0.00006 -0.00009 0.00004 0.00001 -0.00003 0.00006 -0.00001 -0.00005 0.00004 -0.00001 0.00006 -0.00005 0.00000 0.00006 -0.00003 0.00000 -0.00005 -0.00017 -0.00009 0.00009 0.00017 0.00068 0.00026 0.00018 -0.00175 -0.00171 -0.00083 0.00023 0.00062 -0.00006 0.00062 -0.00072 -0.00093 0.00013 0.00005 0.00004 0.00006 0.00010 0.00006 0.00006 -0.00126 -0.00085 0.00211 0.00083 -0.00088 -0.00014 -0.00213 -0.00121 0.00334 0.00047 -0.00116 0.00069 0.00152 -0.00051 -0.00060 -0.00055 -0.00047 0.00056 -0.00021 0.00118 -0.00027 -0.00062 0.00042 -0.00055 -0.00070 0.00140 -0.00070 0.00020 -0.00047 0.00027 0.00068 -0.00070 0.00082 -0.00056 0.00064 0.00064 0.00067 0.00050 0.00051 0.00053 -0.00040 -0.00027 -0.00018 -0.00026 -0.00013 -0.00005 -0.00126 0.00022 0.00056 -0.00158 0.00068 -0.00080 0.00072 -0.00028 -0.00064 0.00148 -0.00006 0.00095 0.00032 -0.00163 0.00172 -0.00022 0.00154 0.00026 0.00019 -0.00174 -0.00167 -0.00039 0.00060 0.00111 0.00018 0.00107 -0.00073 -0.00094 0.00029 -0.00005 -0.00007 -0.00004 0.00026 -0.00004 0.00016 -0.00130 -0.00086 0.00216 0.00144 -0.00027 0.00032 -0.00250 -0.00141 0.00391 0.00074 -0.00084 0.00009 0.00158 -0.00061 -0.00070 -0.00054 -0.00046 0.00069 -0.00031 0.00133 -0.00037 -0.00062 0.00048 -0.00055 -0.00115 0.00170 -0.00055 -0.00044 -0.00014 0.00058 0.00060 -0.00071 0.00080 -0.00051 0.00071 0.00074 0.00073 0.00051 0.00054 0.00053 -0.00042 -0.00032 -0.00027 -0.00022 -0.00012 -0.00007 -0.00121 0.00021 0.00051 -0.00154 0.00067 -0.00075 0.00067 -0.00029 -0.00058 0.00145 -0.00006 0.00090 0.00014 -0.00172 0.00181 -0.00005 2.59016 2.78953 2.78628 2.60466 2.58586 2.62722 2.56785 2.61878 2.57461 2.59027 1.92143 1.92119 2.08196 2.08660 2.08640 2.08771 2.08140 2.08762 2.06939 2.08387 2.08199 2.11732 2.00117 1.99049 1.98078 2.07307 2.08537 2.12474 2.05592 2.04954 2.17772 1.89704 1.93841 1.93789 1.90939 1.90951 1.87132 1.93786 1.89909 1.93756 1.90882 1.87128 1.90890 2.19509 2.05291 2.03518 2.22111 2.03213 2.02994 -3.14036 0.00038 -0.00054 3.14021 -3.13680 1.04498 -1.03556 0.00659 -2.09481 2.10784 -1.04133 3.14017 1.03857 2.09846 -0.00323 -2.10482 3.14095 0.00027 0.00044 3.14089 -3.14145 -0.00077 0.00067 3.14157 -0.00054 -3.14100 -0.00007 -3.14097 -3.14036 0.00020 -0.00022 3.14034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000650 0.000198 0.007691 0.001585 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.279558e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 2 3 3 4 4 5 5 5 7 7 7 8 8 8 10 6 7 8 6 9 6 10 9 10 9 18 19 11 12 13 14 15 16 17 1.3698 1.476 1.4743 1.3792 1.3693 1.3905 1.3585 1.3852 1.3623 1.3701 1.0172 1.0171 1.1016 1.1042 1.1041 1.1048 1.1013 1.1047 1.095 -DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0005|-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 = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 6 6 7 6 6 9 9 9 18 1 1 2 1 1 1 11 11 12 1 1 1 14 14 15 2 2 4 3 3 4 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 7 8 8 9 10 10 18 19 19 2 3 3 11 12 13 12 13 13 14 15 16 15 16 16 4 5 5 4 17 17 119.4712 119.3388 121.1899 114.5764 114.0619 113.4719 118.9215 119.5637 121.5146 117.7527 117.4783 124.769 108.602 111.0978 111.0734 109.4305 109.4332 107.1795 111.0488 108.734 111.0351 109.4029 107.1893 109.4031 125.8353 117.526 116.6387 127.2855 116.4404 116.2741 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 9 9 6 6 10 10 6 6 10 10 9 9 18 18 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 9 9 6 6 10 10 9 9 10 10 9 9 9 2 3 2 3 11 12 13 11 12 13 14 15 16 14 15 16 1 3 4 5 1 2 4 17 2 5 3 17 2 4 2 -179.964 0.0626 -0.0767 179.95 -179.7665 59.8306 -59.3753 0.3483 -120.0546 120.7395 -59.6398 179.9366 59.5211 120.2456 -0.1781 -120.5935 180.0324 0.0035 -0.0041 180.0481 -180.0303 -0.0015 -0.0003 180.0154 0.0025 -180.0493 -0.0001 -180.0159 -179.9374 0.11 -0.1162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.087 AuxInfo=1/0/N:7,8,10,9,6,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.2,8.2,9.2/rA:19NN2N2N2NC3CCC3C3HHHHHHHHH/rB:;;;;s1s2s3;s1;s1;s2s4s5;s3s4;s7;s7;s7;s8;s8;s8;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.371630 0.000000 2.380482 2.464643 0.000000 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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 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|19 H 1S|2S 1.15913 0.83117 0.81850 0.68059 0.94934 0.94829 1.18833 0.05890 0.05212 0.41594 1.15969 0.83042 0.87775 0.73735 0.90560 1.10307 0.93254 -0.04958 0.30406 0.33807 1.15973 0.83037 0.88321 0.73910 1.03274 0.99997 0.90177 0.09041 0.12361 0.33150 1.15975 0.83039 0.88664 0.72518 1.11948 0.90579 0.90531 0.28657 -0.05203 0.32684 1.15905 0.83136 0.82461 0.71252 0.98312 0.98248 1.19698 0.18056 0.17938 0.53159 1.17443 0.81440 0.78197 0.24546 0.86505 0.87131 0.79061 -0.03242 0.13249 0.20240 1.17427 0.81439 0.73643 0.68863 0.84586 0.86853 0.96586 0.14378 0.13121 0.23751 1.17427 0.81439 0.73632 0.68867 0.94116 0.77596 0.96375 0.19318 0.08868 0.23404 1.17449 0.81436 0.78609 0.23117 0.86928 0.87199 0.76649 0.12810 0.10770 0.19172 1.17450 0.81423 0.78746 0.44889 0.85979 0.95714 0.72835 0.19171 0.14043 0.20535 0.51391 0.27992 0.50788 0.23945 0.50781 0.23917 0.50822 0.24221 0.51364 0.27733 0.50820 0.24215 0.51206 0.24950 0.49243 0.17312 0.49401 0.17789 -1.5009 2.6921 -0.0068 3.0822 -46.2182 -55.3066 -61.2932 4.5973 -0.0354 -0.0123 8.0545 -1.0340 -7.0205 4.5973 -0.0354 -0.0123 4.4216 5.4690 -0.1735 19.1242 29.3484 -0.1265 2.1294 -3.1141 -0.0926 -0.0424 -1185.8906 -526.7030 -73.5118 90.0022 -0.3215 7.3539 -0.3011 -0.2404 -0.3525 -277.0480 -260.6701 -112.5207 -0.2045 -0.1230 -1.6685 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.087 AuxInfo=1/0/N:7,8,10,9,6,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.2,8.2,9.2/rA:19NN2N2N2NC3CCC3C3HHHHHHHHH/rB:;;;;s1s2s3;s1;s1;s2s4s5;s3s4;s7;s7;s7;s8;s8;s8;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.353368 0.000000 2.359574 2.454191 0.000000 4.126817 2.452462 2.438013 0.000000 4.693843 2.342271 4.113660 2.344784 0.000000 1.369838 1.379245 1.390472 2.757007 3.568471 0.000000 1.476014 3.711629 2.738079 5.014732 6.008692 2.458570 0.000000 1.474334 2.735242 3.717288 5.022125 4.912035 2.455446 2.570257 0.000000 3.567872 1.369262 2.743607 1.385208 1.370142 2.312599 4.770553 4.104043 0.000000 3.559339 2.733033 1.358530 1.362334 3.547495 2.306382 4.095852 4.761377 2.297396 0.000000 2.104616 4.457947 3.822599 6.027930 6.798175 3.355465 1.101574 2.600027 5.643119 5.176066 0.000000 2.138045 4.075177 2.717229 5.040882 6.261235 2.781736 1.104206 3.302611 4.980107 4.008543 1.800560 0.000000 2.137670 4.073069 2.709892 5.034989 6.258562 2.778285 1.104112 3.306329 4.976305 4.001209 1.800513 1.777228 0.000000 2.136408 2.713209 4.079812 5.049311 4.648717 2.776296 3.303781 1.104787 4.013084 4.969552 3.374861 3.770516 4.172313 0.000000 2.104627 3.819449 4.464148 6.033496 6.012976 3.354199 2.601729 1.101288 5.184486 5.634700 2.159871 3.373682 3.378377 1.800494 0.000000 2.136203 2.710363 4.079514 5.047341 4.645655 2.775271 3.305660 1.104741 4.010308 4.968557 3.374765 4.171452 3.777772 1.778312 1.800459 0.000000 4.441684 3.828019 2.090296 2.091802 4.428229 3.299334 4.710278 5.740993 3.290540 1.094988 5.811739 4.479092 4.470566 5.986852 6.544719 5.986136 0.000000 5.586905 3.263970 4.683554 2.507375 1.017158 4.373786 6.832354 5.904197 2.063944 3.853035 7.681448 7.016091 7.012385 5.643949 7.005394 5.640664 4.549937 0.000000 4.801514 2.526383 4.706708 3.274453 1.017144 3.890817 6.218039 4.706518 2.070526 4.363584 6.878691 6.563644 6.561993 4.340172 5.783161 4.336228 5.319104 1.775047 0.000000 2.5642635 1.0089622 0.7307336 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= 116 116 116 116 116 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 2969 LenP2D= 10693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.99D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -468.921465651272 -468.945524527679 -0.024058876407 -469.075854439705 -0.130329912025 -469.078127930558 -0.002273490853 -469.091474041302 -0.013346110744 -469.092471669937 -0.000997628635 -469.092554907722 -0.000083237785 -469.092566674522 -0.000011766800 -469.092567692932 -0.000001018410 -469.092473082113 0.000094610819 -469.092473112823 -0.000000030711 -469.092473191556 -0.000000078733 -469.092473236260 -0.000000044704 -469.092473238776 -0.000000002516 -469.092473238920 -0.000000000144 -469.092473238947 -0.000000000027 -469.092473238952 -0.000000000005 -469.092473239 17 4.668139684507e+02 -2.135023363563e+03 6.783317625570e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25685348. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.90514631e-01 1.05915165e+00 -2.68979493e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.010193685 0.002218132 0.000071579 0.000708825 -0.005423576 0.000008378 -0.010879825 0.003778136 0.000032996 0.006192552 0.007266371 0.000024300 -0.006320958 -0.008515458 -0.000150793 0.018331958 -0.003771065 -0.000098863 0.006729015 -0.009306571 -0.000075031 0.010110007 0.003781476 -0.000045067 -0.011021299 -0.008323852 0.000090253 -0.001920665 0.009174485 -0.000026376 0.000871229 0.004221253 -0.000005184 -0.000353162 0.000556164 -0.001467672 -0.000348387 0.000603551 0.001539779 -0.000344112 -0.000120385 -0.001151610 -0.000943465 -0.004067918 -0.000008466 -0.000356254 -0.000128515 0.001188076 -0.001557628 0.005643344 0.000010999 0.007659527 -0.006491805 0.000025619 -0.006363674 0.008906232 0.000037083 0.018331958 0.005383122 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -469.094733781714 -469.094770414541 -0.000036632827 -469.094764484558 0.000005929983 -469.094776255361 -0.000011770803 -469.094777073585 -0.000000818224 -469.094777099705 -0.000000026119 -469.094777107788 -0.000000008084 -469.094777109827 -0.000000002038 -469.094777109851 -0.000000000024 -469.094777109877 -0.000000000026 -469.094777109868 0.000000000008 -469.094777110 11 4.669887643236e+02 -2.141494726878e+03 6.814454450785e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25686070. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.034707 -14.018069 -13.990746 -13.987733 -13.987598 -10.005379 -9.997003 -9.959637 -9.927160 -9.925217 -0.939009 -0.882678 -0.845695 -0.800849 -0.780896 -0.661516 -0.645956 -0.597408 -0.558836 -0.512134 -0.489742 -0.453230 -0.436802 -0.423477 -0.403971 -0.384291 -0.378083 -0.360236 -0.358634 -0.343269 -0.314593 -0.297919 -0.285084 -0.210983 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86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|19 H 1S|2S 1.15913 0.83116 0.81913 0.67722 0.95152 0.94851 1.18828 0.06918 0.04981 0.41573 1.15966 0.83043 0.87770 0.72570 0.91414 1.10596 0.93772 -0.05733 0.29846 0.33440 1.15974 0.83033 0.88596 0.73986 1.02839 1.00319 0.90421 0.08692 0.11648 0.32954 1.15976 0.83036 0.88900 0.72593 1.11278 0.91114 0.90785 0.28173 -0.05291 0.32480 1.15907 0.83134 0.82444 0.71883 0.98039 0.97926 1.19497 0.18419 0.18401 0.52970 1.17440 0.81437 0.78320 0.23318 0.87022 0.87960 0.79211 -0.03261 0.13020 0.20106 1.17427 0.81438 0.73729 0.68582 0.84409 0.87006 0.96691 0.14432 0.12787 0.23716 1.17427 0.81438 0.73708 0.68574 0.94065 0.77702 0.96425 0.19299 0.08671 0.23397 1.17446 0.81433 0.78737 0.21830 0.87714 0.87856 0.76898 0.12750 0.10439 0.19050 1.17449 0.81421 0.78809 0.44353 0.86360 0.96191 0.72576 0.19403 0.15003 0.20497 0.51378 0.28519 0.50914 0.23832 0.50910 0.23788 0.50921 0.24171 0.51369 0.28225 0.50920 0.24155 0.51658 0.24208 0.48732 0.17699 0.48845 0.18278 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N N N N C C C C C H H H H H H H H H -0.109656 -0.126814 -0.084624 -0.090428 -0.586205 0.154268 -0.602162 -0.607040 0.058468 -0.320619 0.201031 0.252547 0.253025 0.249082 0.204067 0.249252 0.241348 0.335691 0.328769 0.00000 -5.45387348e-01 1.03902536e+00 -1.91024104e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3862 2.6409 -0.0005 2.9827 -47.1448 -55.4487 -61.1727 4.4876 -0.0087 0.0030 7.4439 -0.8599 -6.5840 4.4876 -0.0087 0.0030 6.7838 5.5033 -0.1497 18.7553 27.2437 -0.0561 2.4602 -3.2393 -0.0614 -0.0003 -1179.4929 -523.8007 -73.2058 83.2201 0.0548 6.5757 -0.2051 -0.0939 -0.2898 -277.6639 -256.3160 -111.4694 -0.0785 -0.0056 -2.1684 0 -469.0947771 3.829E-9 3.724E-4 5.5343703,-0.6393423,-4.8950281,3.3364078,-0.0064397,0.0022661 C01 [X(C5H9N5)] -0.5453873 1.0390254 -0.000191 @ -0.000641783 0.000085147 0.000023731 0.000200059 -0.001112216 -0.000006891 -0.000369470 0.000161368 0.000029116 0.000035506 -0.000352385 -0.000017459 0.001068492 0.001035692 -0.000078358 0.001037184 0.000411458 -0.000078641 0.000145460 -0.000138394 -0.000003598 0.000212990 -0.000005677 -0.000001051 -0.000993474 0.000747304 0.000111147 0.000260679 -0.000028129 -0.000034697 -0.000125080 -0.000126332 0.000001095 -0.000012412 0.000065101 0.000060854 0.000001745 0.000065220 -0.000054707 -0.000042767 -0.000019658 0.000047688 -0.000035930 0.000163771 0.000003067 -0.000034197 -0.000024113 -0.000046640 -0.000035903 -0.000083299 0.000013303 -0.000463618 -0.000305438 0.000015018 -0.000207479 -0.000539420 0.000017022 130.087 AuxInfo=1/0/N:7,8,10,9,6,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.2,8.2,9.2/rA:19NN2N2N2NC3CCC3C3HHHHHHHHH/rB:;;;;s1s2s3;s1;s1;s2s4s5;s3s4;s7;s7;s7;s8;s8;s8;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000296361 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H9N5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 130.087 0 1 AuxInfo=1/0/N:7,8,10,9,6,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.2,8.2,9.2/rA:19NN2N2N2NC3CCC3C3HHHHHHHHH/rB:;;;;s1s2s3;s1;s1;s2s4s5;s3s4;s7;s7;s7;s8;s8;s8;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32537.inp" -scrdir="/scratch/" chk=000296361-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 000296361 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 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 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| 0.001115 0.000375 0.008404 0.003042 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.809485e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 523.9657458890 118 276 118 37 37 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.087 AuxInfo=1/0/N:7,8,10,9,6,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.2,8.2,9.2/rA:19NN2N2N2NC3CCC3C3HHHHHHHHH/rB:;;;;s1s2s3;s1;s1;s2s4s5;s3s4;s7;s7;s7;s8;s8;s8;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.353368 0.000000 2.359574 2.454191 0.000000 4.126817 2.452461 2.438014 0.000000 4.693843 2.342271 4.113660 2.344784 0.000000 1.369838 1.379244 1.390473 2.757008 3.568471 0.000000 1.476013 3.711628 2.738079 5.014732 6.008692 2.458569 0.000000 1.474335 2.735242 3.717288 5.022125 4.912035 2.455446 2.570256 0.000000 3.567872 1.369262 2.743609 1.385208 1.370141 2.312599 4.770553 4.104043 0.000000 3.559338 2.733032 1.358530 1.362334 3.547494 2.306382 4.095852 4.761377 2.297396 0.000000 2.104615 4.457947 3.822598 6.027930 6.798174 3.355465 1.101574 2.600027 5.643119 5.176065 0.000000 2.138045 4.075177 2.717229 5.040883 6.261235 2.781736 1.104207 3.302611 4.980108 4.008543 1.800560 0.000000 2.137669 4.073068 2.709891 5.034989 6.258561 2.778285 1.104112 3.306329 4.976305 4.001209 1.800513 1.777228 0.000000 2.136409 2.713209 4.079812 5.049311 4.648718 2.776296 3.303780 1.104787 4.013084 4.969552 3.374861 3.770516 4.172313 0.000000 2.104627 3.819449 4.464147 6.033495 6.012975 3.354198 2.601729 1.101288 5.184486 5.634699 2.159871 3.373682 3.378376 1.800493 0.000000 2.136203 2.710363 4.079514 5.047341 4.645655 2.775270 3.305659 1.104740 4.010308 4.968557 3.374765 4.171452 3.777771 1.778312 1.800459 0.000000 4.441684 3.828019 2.090296 2.091803 4.428228 3.299335 4.710279 5.740993 3.290541 1.094988 5.811739 4.479092 4.470566 5.986852 6.544719 5.986136 0.000000 5.586906 3.263970 4.683555 2.507374 1.017158 4.373786 6.832354 5.904197 2.063944 3.853035 7.681448 7.016092 7.012384 5.643950 7.005394 5.640664 4.549937 0.000000 4.801514 2.526384 4.706708 3.274452 1.017144 3.890817 6.218039 4.706519 2.070526 4.363584 6.878691 6.563645 6.561993 4.340172 5.783161 4.336229 5.319104 1.775047 0.000000 C5H9N5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.087 AuxInfo=1/0/N:7,8,10,9,6,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.2,8.2,9.2/rA:19NN2N2N2NC3CCC3C3HHHHHHHHH/rB:;;;;s1s2s3;s1;s1;s2s4s5;s3s4;s7;s7;s7;s8;s8;s8;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 2.5642639 1.0089621 0.7307336 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= 3081 NPrTT= 15813 LenC2= 2969 LenP2D= 10693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.99D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -468.926052255288 -468.954202817088 -0.028150561800 -469.081182531883 -0.126979714795 -469.083486103653 -0.002303571770 -469.093796497198 -0.010310393545 -469.094792074639 -0.000995577440 -469.094855104043 -0.000063029404 -469.094864743315 -0.000009639272 -469.094865736042 -0.000000992727 -469.094775366465 0.000090369577 -469.094775423114 -0.000000056650 -469.094775456216 -0.000000033102 -469.094775502696 -0.000000046480 -469.094775504399 -0.000000001703 -469.094775504495 -0.000000000097 -469.094775504530 -0.000000000035 -469.094775504531 -0.000000000001 -469.094775505 17 4.669887688118e+02 -2.141494759668e+03 6.814454694626e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25686266. IVT= 61972 IEndB= 61972 NGot= 939524096 MDV= 914811394 LenX= 914811394 LenY= 914797029 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= 7021 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25680900. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.99D-15 1.67D-09 XBig12= 2.89D+02 9.15D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.99D-15 1.67D-09 XBig12= 1.23D+02 2.04D+00. 57 vectors produced by pass 2 Test12= 4.99D-15 1.67D-09 XBig12= 6.23D-01 1.23D-01. 57 vectors produced by pass 3 Test12= 4.99D-15 1.67D-09 XBig12= 3.18D-04 2.47D-03. 36 vectors produced by pass 4 Test12= 4.99D-15 1.67D-09 XBig12= 4.98D-08 2.38D-05. 8 vectors produced by pass 5 Test12= 4.99D-15 1.67D-09 XBig12= 2.79D-12 1.86D-07. 2 vectors produced by pass 6 Test12= 4.99D-15 1.67D-09 XBig12= 3.40D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 274 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.113 2.350 94.916 0.013 0.001 47.469 251.563 9.459 179.563 0.003 -0.003 72.522 (Enter /mnt/data/applications/G09/g09/l716.exe) PT482.800S 2018-04-17T16:07:58.000+02:00 -14.03471 -14.01807 -13.99075 -13.98773 -13.98760 -10.00538 -9.99700 -9.95964 -9.92716 -9.92522 -0.93901 -0.88268 -0.84569 -0.80085 -0.78090 -0.66152 -0.64596 -0.59741 -0.55884 -0.51213 -0.48974 -0.45323 -0.43680 -0.42348 -0.40397 -0.38429 -0.37808 -0.36024 -0.35863 -0.34327 -0.31459 -0.29792 -0.28508 -0.21098 -0.20427 -0.20010 -0.19169 -0.05201 -0.03080 0.06941 0.07558 0.08209 0.09353 0.09867 0.11285 0.13396 0.14262 0.15662 0.15767 0.16942 0.18590 0.19708 0.20641 0.21842 0.22373 0.25067 0.26174 0.27128 0.27401 0.29281 0.30200 0.31004 0.32450 0.32965 0.33148 0.34802 0.34867 0.37723 0.38035 0.40241 0.41574 0.43647 0.48209 0.50789 0.51443 0.52583 0.55815 0.56927 0.58563 0.64588 0.65875 0.67345 0.70837 0.71057 0.71150 0.73534 0.76501 0.80482 0.81896 0.85757 0.88124 0.90955 0.91996 0.93133 1.04535 1.05477 1.06152 1.10516 1.11706 1.14219 1.16489 1.22418 1.25087 1.31828 1.37703 1.42642 1.48895 1.49362 22.39825 22.45468 22.47549 22.53541 22.57152 31.44936 31.49316 31.51456 31.53602 31.56643 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N N N N C C C C C H H H H H H H H H -0.109626 -0.126784 -0.084638 -0.090449 -0.586196 0.154238 -0.602190 -0.607054 0.058476 -0.320607 0.201036 0.252552 0.253031 0.249082 0.204072 0.249253 0.241349 0.335686 0.328767 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N N N N C C C C C -0.109626 -0.126784 -0.084638 -0.090449 0.078258 0.154238 0.104430 0.095354 0.058476 -0.079258 0.00000 5.13931154e-01 -1.05494583e+00 -1.25385637e-03 1.30113312e+02 2.34980972e+00 9.49155600e+01 1.28694220e-02 5.11058350e-04 4.74686814e+01 -92.4417 -57.8604 -3.2321 0.0004 0.0007 0.0008 16.7517 17.2644 101.5467 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -92.4320 -57.7427 101.5432 126.0782 194.7833 203.6462 257.8788 352.8138 377.6972 453.8819 502.1893 521.0425 550.5905 556.0314 579.8204 716.4442 742.0976 797.9230 881.8860 912.9632 962.0140 964.0725 1055.9736 1061.5459 1106.0956 1120.7220 1174.6691 1240.2274 1258.5592 1290.8170 1356.0704 1423.2372 1429.2965 1437.9200 1447.1127 1460.5698 1462.3383 1484.6474 1490.7644 1523.3149 1565.2283 1618.5843 2986.0797 2993.7937 3064.4590 3072.9831 3109.0676 3117.6076 3150.8954 3549.8764 3708.8716 1.0838 1.0722 2.7237 4.6473 3.3040 6.5552 4.2348 2.9855 3.0793 2.4138 1.3635 4.0522 5.0180 1.0316 6.0493 11.2213 6.5845 11.2976 5.9088 7.8406 1.4568 2.2985 1.5948 1.9954 1.2344 1.3390 2.6229 4.8679 4.3230 5.4134 1.5471 1.8585 1.2470 2.1046 1.0399 1.0459 2.2803 1.1037 1.2155 3.2683 2.6480 1.9634 1.0336 1.0348 1.1005 1.1017 1.1015 1.1000 1.0928 1.0444 1.1056 0.0055 0.0021 0.0165 0.0435 0.0739 0.1602 0.1659 0.2190 0.2588 0.2930 0.2026 0.6482 0.8963 0.1879 1.1982 3.3936 2.1365 4.2380 2.7075 3.8504 0.7943 1.2587 1.0477 1.3248 0.8898 0.9909 2.1324 4.4116 4.0344 5.3144 1.6762 2.2181 1.5010 2.5639 1.2830 1.3145 2.8731 1.4333 1.5915 4.4684 3.8223 3.0306 5.4298 5.4646 6.0891 6.1295 6.2734 6.2993 6.3924 7.7544 8.9604 0.2478 0.1018 2.6525 3.8808 2.8808 4.9644 4.2121 0.9404 11.8045 44.3437 264.1817 5.7704 1.3896 0.4186 6.6742 0.0428 2.3924 27.7392 0.9428 9.2108 8.3346 10.7485 22.7795 0.8755 0.0006 1.0970 7.0888 7.9888 13.4466 1.6923 30.5908 122.6891 57.9431 56.7706 0.0015 21.6231 76.9662 11.0749 35.2434 407.8423 808.7154 276.1293 49.0292 63.4677 18.3405 33.6517 7.7786 40.4572 26.4529 97.9476 47.5408 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.47 -0.29 0.33 -0.30 0.29 -0.33 -0.31 -0.20 -0.09 -0.19 0.00 0.00 0.19 0.20 0.09 -0.20 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 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