Gaussian 09 GINC-KIMIK2030 CBGUSER 000239954 EM64L-G09RevD.01 2-Feb-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 192.2209999999999 0 1 AuxInfo=1/0/N:11,12,7,9,8,10,5,6,4,3,1,2/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:22SSN2N2NNC3C3C3C3CCHHHHHHHHHH/rB:;;;;;s5;s1s3s7;s4s6s7;s2s3s4;s1;s2;s5;s5;s6;s6;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24673.inp" -scrdir="/scratch/" chk=000239954.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 000239954 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 32 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 11 11 11 12 12 12 8 11 10 12 8 10 9 10 7 13 14 9 15 16 8 9 17 18 19 20 21 22 1.7531 1.8013 1.7582 1.8013 1.3615 1.3677 1.3879 1.3562 1.4425 1.0207 1.0208 1.371 1.0076 1.0101 1.3999 1.4412 1.0969 1.099 1.0988 1.098 1.0981 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 8 10 8 9 7 7 13 9 9 15 5 5 8 1 1 3 4 4 6 2 2 3 1 1 1 17 17 18 2 2 2 20 20 21 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 12 10 10 13 14 14 15 16 16 8 9 9 3 7 7 6 7 7 3 4 4 17 18 19 18 19 19 20 21 22 21 22 22 105.3133 103.867 115.7615 116.7148 110.4219 110.3103 107.4551 120.4749 119.8443 118.899 126.019 117.7494 116.2296 118.1164 118.0491 123.8345 116.7367 120.8277 122.4251 119.1601 114.214 126.6258 108.0248 111.5403 111.5525 109.1782 109.1955 107.3126 111.8647 111.8565 107.7325 107.396 108.9733 108.9598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 11 11 8 8 8 12 12 10 10 10 10 10 8 8 10 10 9 9 13 13 14 14 15 15 16 16 5 5 9 9 5 5 8 8 1 1 1 1 1 2 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 7 7 8 8 11 11 11 10 10 12 12 12 8 8 10 10 9 9 10 10 7 7 7 7 9 9 9 9 8 8 8 8 9 9 9 9 3 7 17 18 19 3 4 20 21 22 1 7 2 4 6 7 2 3 8 9 8 9 4 7 4 7 1 3 1 3 4 6 4 6 -0.4727 179.4612 179.5905 59.601 -60.3912 0.1225 -179.7782 60.3764 -60.1581 -179.8801 179.8527 -0.0772 -179.7249 0.1623 178.0146 -0.8356 -179.8112 0.2968 -55.246 124.2256 63.3807 -117.1476 5.16 -176.0097 174.9228 -6.2469 -0.8841 179.0458 179.6372 -0.433 -178.6214 2.5952 0.9022 -177.8813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 132 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 22 22 22 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= 5050 NPrTT= 24590 LenC2= 4632 LenP2D= 15075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.70D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00353 0.00354 0.00638 0.00939 0.00993 0.01597 0.01672 0.01852 0.01888 0.02013 0.02058 0.02111 0.02163 0.02652 0.04241 0.09956 0.10032 0.10402 0.10413 0.12055 0.15073 0.16000 0.16000 0.16000 0.16000 0.16020 0.16076 0.16139 0.16489 0.20859 0.23327 0.25000 0.25000 0.25000 0.25017 0.25117 0.25495 0.25571 0.25761 0.26077 0.29406 0.30105 0.33799 0.33833 0.33900 0.34015 0.34040 0.34523 0.38788 0.39699 0.43553 0.44219 0.45550 0.46039 0.46445 0.48083 0.50929 0.51595 0.52595 0.56186 RFO step: Lambda=-1.15850795D-06. 1 2 3 0.00231424 0.00000598 0.00000000 0.00000479 0.00000158 0.00000158 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 3.46013 3.55522 3.44329 3.55226 2.58011 2.57613 2.59526 2.56390 2.71816 1.93811 1.93846 2.58601 1.92087 1.92774 2.66645 2.71650 2.08057 2.07587 2.07595 2.07650 2.07646 2.08150 1.74879 1.75881 2.01700 2.02613 2.00741 2.01155 1.95609 2.08902 2.04866 2.14487 2.18407 2.07863 2.02043 2.08190 2.04825 2.15304 2.06923 2.12786 2.08610 2.07349 1.98781 2.22188 1.83914 1.91282 1.91392 1.93935 1.93885 1.91820 1.91759 1.91800 1.83905 1.91892 1.93454 1.93435 -0.01086 3.12848 3.13463 1.04657 -1.06052 0.00342 -3.14120 1.05575 -1.05784 3.14056 -3.13943 0.00455 3.13234 -0.00578 -3.13500 0.00752 -3.13844 -0.00017 -1.04882 2.08061 1.26794 -1.88581 0.00909 -3.13340 3.11333 -0.02916 -0.00746 3.13179 -3.13726 0.00199 -3.13891 0.00361 -0.00835 3.13417 -0.00001 -0.00013 0.00002 -0.00010 0.00015 0.00012 -0.00004 0.00012 0.00020 0.00014 0.00015 0.00001 0.00013 0.00001 0.00019 -0.00014 0.00008 0.00003 0.00004 0.00005 0.00004 0.00008 -0.00002 0.00010 0.00003 0.00000 -0.00001 0.00007 -0.00003 -0.00005 0.00008 -0.00003 -0.00013 0.00011 0.00002 0.00008 0.00001 -0.00009 -0.00005 0.00010 -0.00005 0.00003 0.00003 -0.00006 0.00001 0.00006 0.00008 -0.00004 -0.00004 -0.00006 0.00007 0.00005 0.00001 -0.00005 -0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00008 0.00013 0.00000 0.00000 0.00000 0.00004 0.00004 0.00015 -0.00009 -0.00001 -0.00002 -0.00014 0.00009 0.00005 0.00004 0.00006 0.00005 0.00003 0.00004 -0.00005 -0.00004 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00003 -0.00003 -0.00019 -0.00017 -0.00029 -0.00018 -0.00009 -0.00002 -0.00008 -0.00001 -0.00011 0.00004 0.00005 -0.00002 0.00001 0.00002 0.00004 -0.00006 -0.00001 0.00004 0.00004 0.00004 0.00006 -0.00002 -0.00005 -0.00039 -0.00016 -0.00008 -0.00021 -0.00024 -0.00006 0.00001 0.00009 -0.00013 0.00013 -0.00025 0.00012 -0.00008 0.00010 -0.00002 -0.00003 -0.00007 0.00010 -0.00017 -0.00004 0.00021 -0.00003 0.00014 0.00011 -0.00006 -0.00006 -0.00008 0.00015 0.00012 -0.00007 -0.00006 -0.00008 -0.00007 0.00029 0.00005 0.00002 0.00004 -0.00001 -0.00023 0.00251 0.00015 0.00005 0.00010 0.00016 0.00042 0.00207 -0.00107 0.00056 -0.00077 -0.00177 0.00125 -0.00044 -0.00048 -0.00097 -0.00102 -0.00047 0.00083 -0.00097 0.00033 0.00014 -0.00011 0.00019 -0.00006 0.00029 -0.00106 0.00024 -0.00110 -0.00070 -0.00036 -0.00058 -0.00034 0.00028 0.00026 0.00006 0.00025 -0.00016 -0.00007 -0.00006 0.00002 0.00014 -0.00011 0.00032 -0.00004 0.00014 0.00003 0.00003 0.00004 0.00002 0.00015 0.00037 0.00102 0.00044 0.00016 0.00077 0.00119 0.00050 -0.00012 0.00069 -0.00063 -0.00052 0.00076 -0.00025 0.00025 -0.00013 -0.00013 -0.00032 0.00033 -0.00002 0.00046 0.00012 -0.00057 0.00009 0.00014 0.00024 -0.00010 -0.00010 -0.00024 0.00009 0.00008 0.00030 -0.00029 -0.00008 -0.00007 -0.00096 -0.00057 -0.00007 -0.00007 -0.00001 -0.00085 0.00124 -0.00048 -0.00023 -0.00036 0.00083 0.00041 0.00099 -0.00141 -0.00146 0.00049 -0.00134 0.00097 0.00496 0.00420 0.00783 0.00707 0.00147 -0.00044 -0.00037 -0.00227 -0.00030 0.00011 0.00042 0.00083 -0.00062 0.00135 -0.00131 0.00067 -0.00089 -0.00053 -0.00087 -0.00051 0.00018 0.00024 -0.00002 0.00023 -0.00026 -0.00004 -0.00001 0.00000 0.00015 -0.00008 0.00036 -0.00010 0.00012 0.00007 0.00007 0.00008 0.00007 0.00012 0.00032 0.00063 0.00028 0.00008 0.00056 0.00096 0.00045 -0.00011 0.00079 -0.00076 -0.00039 0.00051 -0.00013 0.00017 -0.00003 -0.00014 -0.00034 0.00026 0.00008 0.00028 0.00008 -0.00036 0.00005 0.00027 0.00034 -0.00016 -0.00015 -0.00032 0.00024 0.00020 0.00023 -0.00035 -0.00016 -0.00013 -0.00068 -0.00053 -0.00005 -0.00003 -0.00002 -0.00108 0.00375 -0.00032 -0.00018 -0.00026 0.00099 0.00083 0.00306 -0.00248 -0.00090 -0.00028 -0.00311 0.00221 0.00452 0.00372 0.00685 0.00605 0.00099 0.00039 -0.00134 -0.00194 -0.00016 0.00000 0.00062 0.00077 -0.00034 0.00029 -0.00106 -0.00044 3.45924 3.55469 3.44242 3.55175 2.58029 2.57636 2.59524 2.56413 2.71790 1.93807 1.93845 2.58601 1.92102 1.92766 2.66680 2.71640 2.08069 2.07593 2.07602 2.07659 2.07653 2.08163 1.74911 1.75944 2.01728 2.02621 2.00798 2.01251 1.95654 2.08891 2.04944 2.14411 2.18368 2.07914 2.02030 2.08207 2.04822 2.15289 2.06889 2.12812 2.08618 2.07378 1.98788 2.22152 1.83919 1.91309 1.91426 1.93919 1.93869 1.91788 1.91783 1.91820 1.83929 1.91858 1.93437 1.93422 -0.01154 3.12796 3.13458 1.04654 -1.06054 0.00234 -3.13744 1.05543 -1.05801 3.14030 -3.13844 0.00538 3.13540 -0.00827 -3.13590 0.00724 -3.14154 0.00204 -1.04430 2.08433 1.27480 -1.87976 0.01008 -3.13301 3.11199 -0.03110 -0.00762 3.13179 -3.13664 0.00277 -3.13924 0.00391 -0.00942 3.13373 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000073 0.008578 0.002314 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.198556e-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 R20 R21 R22 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 11 11 11 12 12 12 8 11 10 12 8 10 9 10 7 13 14 9 15 16 8 9 17 18 19 20 21 22 1.831 1.8813 1.8221 1.8798 1.3653 1.3632 1.3734 1.3568 1.4384 1.0256 1.0258 1.3685 1.0165 1.0201 1.411 1.4375 1.101 1.0985 1.0985 1.0988 1.0988 1.1015 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001 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 A31 A32 A33 A34 8 10 8 9 7 7 13 9 9 15 5 5 8 1 1 3 4 4 6 2 2 3 1 1 1 17 17 18 2 2 2 20 20 21 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 12 10 10 13 14 14 15 16 16 8 9 9 3 7 7 6 7 7 3 4 4 17 18 19 18 19 19 20 21 22 21 22 22 100.1985 100.7724 115.5653 116.0887 115.0164 115.2533 112.0756 119.6921 117.3794 122.8918 125.1379 119.0967 115.7621 119.2839 117.3561 123.3599 118.5582 121.9173 119.5245 118.8024 113.8929 127.3044 105.3749 109.5963 109.6595 111.1165 111.0878 109.9049 109.87 109.8931 105.3701 109.9462 110.8409 110.8303 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 11 11 8 8 8 12 12 10 10 10 10 10 8 8 10 10 9 9 13 13 14 14 15 15 16 16 5 5 9 9 5 5 8 1 1 1 1 1 2 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 7 8 8 11 11 11 10 10 12 12 12 8 8 10 10 9 9 10 10 7 7 7 7 9 9 9 9 8 8 8 8 9 9 9 3 7 17 18 19 3 4 20 21 22 1 7 2 4 6 7 2 3 8 9 8 9 4 7 4 7 1 3 1 3 4 6 4 -0.6225 179.2488 179.6009 59.964 -60.7631 0.1959 -179.9772 60.4901 -60.6095 179.9406 -179.8761 0.2607 179.4697 -0.3314 -179.622 0.4307 -179.8192 -0.0099 -60.0931 119.2103 72.6478 -108.0489 0.5207 -179.5307 178.3807 -1.6707 -0.4274 179.4382 -179.7515 0.1141 -179.8461 0.2071 -0.4787 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.2209999999999 AuxInfo=1/0/N:11,12,7,9,8,10,5,6,4,3,1,2/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:22SSN2N2NNC3C3C3C3CCHHHHHHHHHH/rB:;;;;;s5;s1s3s7;s4s6s7;s2s3s4;s1;s2;s5;s5;s6;s6;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.375233 0.000000 2.678911 2.702822 0.000000 4.524986 2.624170 2.433724 0.000000 3.096031 5.933012 3.783724 3.750690 0.000000 5.173804 4.966592 4.169071 2.348977 2.851021 0.000000 2.709396 4.493834 2.436365 2.460367 1.442524 2.464875 0.000000 1.753054 3.944210 1.361516 2.771973 2.532894 3.692243 1.399886 0.000000 4.031367 3.921764 2.799655 1.387861 2.468613 1.370957 1.441239 2.412521 0.000000 3.931570 1.758179 1.367721 1.356166 4.176816 3.572932 2.736284 2.311513 2.336151 0.000000 1.801260 5.235018 2.920121 5.286004 4.829407 6.517805 4.143923 2.825883 5.224463 4.278214 0.000000 5.203229 1.801269 2.909618 4.056481 6.661898 6.364054 5.257809 4.262995 5.134006 2.802464 4.463996 0.000000 2.962885 6.381348 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-0.01058 0.01242 -0.05601 -0.11758 -0.03063 0.02224 -0.02708 0.00242 0.00934 0.04558 -0.00039 -0.02970 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 20 H 1S 2S 21 H 1S 2S 22 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 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1.79306 1.81008 0.21100 0.21140 0.20930 0.66251 0.63603 0.84618 0.44827 0.37125 0.92600 0.74103 1.22737 0.97740 1.00767 1.08866 0.80200 1.78903 1.79796 1.81018 0.21164 0.21056 0.20903 0.58946 0.70035 0.85035 0.22489 0.53265 0.90496 1.15963 0.83040 0.87177 0.73719 1.08151 0.95773 0.92402 0.17825 -0.09240 0.31787 1.15966 0.83044 0.87773 0.72880 0.89711 1.13668 0.91819 -0.13656 0.30153 0.30827 1.15935 0.83099 0.84060 0.78776 1.04585 1.06963 0.96185 0.37255 0.35674 0.18926 1.15905 0.83133 0.82244 0.73087 0.98131 0.99131 1.18948 0.18331 0.19074 0.52656 1.17420 0.81419 0.74202 0.32114 0.84423 0.87671 0.89808 -0.01557 -0.02392 0.25197 1.17435 0.81389 0.75571 0.62737 0.92063 0.88162 0.79740 0.12675 -0.02033 0.25862 1.17448 0.81404 0.78023 0.26250 0.84790 0.91433 0.76250 -0.04627 0.13507 0.18478 1.17437 0.81420 0.77481 0.52674 0.89833 0.88009 0.79601 0.07899 0.25958 0.24396 1.17419 0.81434 0.72797 0.80484 0.81888 0.94601 0.97005 0.11553 0.21809 0.26254 1.17419 0.81434 0.72575 0.80725 0.87295 0.90076 0.96502 0.17943 0.16072 0.26677 0.50029 0.20589 0.50032 0.20414 0.49303 0.17997 0.48801 0.16880 0.50642 0.24262 0.50539 0.21606 0.50563 0.21655 0.50671 0.22209 0.50662 0.22182 0.50714 0.24450 -0.8905 -2.6553 0.0618 2.8013 -68.7928 -84.4013 -87.4058 -8.0898 -0.1298 0.0349 11.4072 -4.2013 -7.2058 -8.0898 -0.1298 0.0349 -42.9333 -11.7547 24.7106 -33.6907 13.7644 4.9403 -17.9080 -1.0307 7.9559 2.4406 -1774.1377 -1776.0985 -128.3010 -115.3033 44.5339 -235.9066 48.4217 54.5624 52.0650 -542.8733 -353.6011 -347.8260 5.7337 25.4367 -30.1774 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.2209999999999 AuxInfo=1/0/N:11,12,7,9,8,10,5,6,4,3,1,2/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:22SSN2N2NNC3C3C3C3CCHHHHHHHHHH/rB:;;;;;s5;s1s3s7;s4s6s7;s2s3s4;s1;s2;s5;s5;s6;s6;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.511541 0.000000 2.768106 2.751721 0.000000 4.609843 2.676467 2.437424 0.000000 3.112982 5.987417 3.782176 3.750469 0.000000 5.202360 5.028262 4.159268 2.357044 2.812126 0.000000 2.778139 4.551336 2.444154 2.457649 1.438389 2.424445 0.000000 1.831020 4.001249 1.365334 2.778878 2.529072 3.672268 1.411022 0.000000 4.099978 3.960999 2.790874 1.373354 2.479189 1.368458 1.437509 2.412593 0.000000 4.013588 1.822111 1.363227 1.356757 4.167227 3.570026 2.730023 2.308450 2.316402 0.000000 1.881341 5.231583 2.908073 5.288111 4.878898 6.520287 4.189261 2.848147 5.239339 4.258774 0.000000 5.241458 1.879777 2.904396 4.116437 6.665715 6.417091 5.275034 4.256310 5.160405 2.852022 4.333643 0.000000 3.066952 6.506455 4.176641 4.399701 1.025603 3.521656 2.090095 2.886308 3.192441 4.704129 4.868044 7.048966 0.000000 3.227035 6.506098 4.233897 4.353858 1.025787 3.404936 2.092880 2.963042 3.129138 4.708369 5.024222 7.096051 1.701436 0.000000 6.113374 5.062161 4.740226 2.549089 3.828317 1.016481 3.348361 4.480327 2.069771 3.892986 7.307911 6.651033 4.513510 4.392726 0.000000 5.227385 5.940547 4.721654 3.268143 2.388593 1.020116 2.569443 3.962048 2.048728 4.362995 6.755600 7.208951 3.035579 2.915619 1.788878 0.000000 2.418673 6.306050 4.001314 6.355246 5.531516 7.445689 5.054392 3.799712 6.212157 5.356446 1.100989 5.283993 5.404287 5.575322 8.279678 7.587293 0.000000 2.476373 4.814515 2.778991 5.146435 5.211091 6.576107 4.371083 3.012779 5.263286 4.033706 1.098502 3.822217 5.402498 5.260624 7.295855 6.906870 1.813924 0.000000 2.477269 4.845588 2.800008 5.157804 5.200927 6.572377 4.371730 3.021240 5.265567 4.053219 1.098544 3.864055 5.113031 5.542111 7.291585 6.891669 1.813647 1.798668 0.000000 4.849435 2.478937 2.795962 4.319862 6.491269 6.508854 5.162131 4.051712 5.217337 3.029461 3.844510 1.098839 6.719036 7.002451 6.830789 7.228675 4.754198 3.587123 3.149504 0.000000 4.842261 2.479237 2.795359 4.321349 6.488548 6.511662 5.158158 4.047021 5.217759 3.030911 3.848808 1.098815 6.929212 6.768677 6.837719 7.237095 4.753502 3.116192 3.638000 1.799620 0.000000 6.317589 2.417527 3.997352 4.968180 7.740869 7.313721 6.336137 5.354096 6.114763 3.800795 5.287685 1.101485 8.132546 8.173963 7.446497 8.156146 6.167435 4.734204 4.776589 1.811613 1.811477 0.000000 0.8016899 0.6111673 0.3490528 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5050 NPrTT= 24590 LenC2= 4628 LenP2D= 15028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.78D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1248.76110424257 -1248.78260877863 -0.021504536064 -1248.99524158175 -0.212632803119 -1248.99585789934 -0.000616317587 -1249.01418561320 -0.018327713866 -1249.01542210109 -0.001236487892 -1249.01550855720 -0.000086456105 -1249.01551238185 -0.000003824647 -1249.01558094464 -0.000068562792 -1249.01558083941 0.000000105233 -1249.01558097561 -0.000000136206 -1249.01558123319 -0.000000257582 -1249.01558125221 -0.000000019018 -1249.01558125247 -0.000000000257 -1249.01558125249 -0.000000000020 -1249.01558125248 0.000000000012 -1249.01558125 16 1.245280434355e+03 -4.738565484891e+03 1.349026243152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.50334263e-01 -1.04467664e+00 2.42971886e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.031816201 -0.032301350 0.003384555 0.003910252 0.036419042 -0.002177192 0.005669502 0.006507049 -0.000321729 -0.010037635 -0.001487089 0.001212600 0.006229239 -0.002726518 0.000784559 0.000706524 -0.007764799 -0.002291306 -0.011309539 0.022806653 -0.001448612 0.010800910 0.018633327 -0.001999785 0.015379895 0.004070141 0.000621078 -0.019521022 -0.017367296 0.001353291 0.029684957 0.002189497 -0.001586690 0.016123530 -0.023865467 0.000566706 -0.005490479 -0.004384784 -0.009178965 -0.006094189 -0.002406777 0.009992002 0.005724449 0.008606965 -0.000217772 -0.004919731 -0.008680708 0.001345419 -0.003498885 -0.002855843 0.000337561 -0.000497291 0.000706925 0.001707830 -0.000564786 0.000481736 -0.001834160 -0.000954701 -0.000419529 -0.002361246 -0.000743880 -0.000113932 0.002388522 0.001219081 0.003952758 -0.000276665 0.036419042 0.011025216 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1249.02713675404 -1249.02716629312 -0.000029539082 -1249.02716515006 0.000001143065 -1249.02716711871 -0.000001968656 -1249.02716713139 -0.000000012678 -1249.02716713929 -0.000000007894 -1249.02716713973 -0.000000000440 -1249.02716713981 -0.000000000087 -1249.02716713981 0.000000000002 -1249.02716714 9 1.244796540144e+03 -4.719974454106e+03 1.340107933566e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.096359 -88.085842 -14.014941 -14.003150 -13.998783 -13.994056 -9.988138 -9.987913 -9.972996 -9.943741 -9.921027 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6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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-0.000200787 0.000119463 -0.000079878 0.000491569 -0.000012097 0.000054498 -0.000328961 -0.000077201 0.000176461 -0.000127628 -0.000001450 0.000148696 0.000120314 0.000422845 -0.000290581 0.000128394 0.000003164 -0.000198724 0.000177038 -0.000015357 -0.000005387 -0.000133915 -0.000067537 -0.000094679 -0.000025341 0.000135537 0.000015498 0.000123449 -0.000055995 -0.000038337 0.000038896 -0.000050013 0.000034193 -0.000078108 0.000006018 0.000062958 -0.000002486 0.000008311 0.000067787 -0.000004746 -0.000013802 0.000036409 -0.000061691 -0.000021567 0.000024723 -0.000051956 0.000017328 0.000078248 0.000014749 -0.000015021 192.2209999999999 AuxInfo=1/0/N:11,12,7,9,8,10,5,6,4,3,1,2/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:22SSN2N2NNC3C3C3C3CCHHHHHHHHHH/rB:;;;;;s5;s1s3s7;s4s6s7;s2s3s4;s1;s2;s5;s5;s6;s6;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000239954 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H10N4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.2209999999999 0 1 AuxInfo=1/0/N:11,12,7,9,8,10,5,6,4,3,1,2/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:22SSN2N2NNC3C3C3C3CCHHHHHHHHHH/rB:;;;;;s5;s1s3s7;s4s6s7;s2s3s4;s1;s2;s5;s5;s6;s6;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-905.inp" -scrdir="/scratch/" chk=000239954-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 000239954 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 32 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000468 0.000126 0.162146 0.036647 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.741339e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 886.0427979284 156 352 156 53 53 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.2209999999999 AuxInfo=1/0/N:11,12,7,9,8,10,5,6,4,3,1,2/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:22SSN2N2NNC3C3C3C3CCHHHHHHHHHH/rB:;;;;;s5;s1s3s7;s4s6s7;s2s3s4;s1;s2;s5;s5;s6;s6;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.511542 0.000000 2.768106 2.751722 0.000000 4.609843 2.676467 2.437424 0.000000 3.112982 5.987418 3.782176 3.750470 0.000000 5.202359 5.028263 4.159268 2.357044 2.812127 0.000000 2.778139 4.551337 2.444154 2.457649 1.438389 2.424445 0.000000 1.831021 4.001249 1.365333 2.778878 2.529072 3.672267 1.411022 0.000000 4.099978 3.961000 2.790874 1.373355 2.479189 1.368457 1.437509 2.412593 0.000000 4.013588 1.822112 1.363228 1.356756 4.167228 3.570026 2.730024 2.308450 2.316402 0.000000 1.881340 5.231583 2.908073 5.288110 4.878897 6.520286 4.189261 2.848147 5.239338 4.258774 0.000000 5.241457 1.879777 2.904396 4.116437 6.665714 6.417091 5.275033 4.256309 5.160405 2.852022 4.333642 0.000000 3.066952 6.506456 4.176641 4.399700 1.025602 3.521656 2.090094 2.886308 3.192441 4.704130 4.868044 7.048966 0.000000 3.227035 6.506099 4.233897 4.353858 1.025787 3.404935 2.092880 2.963043 3.129137 4.708369 5.024222 7.096051 1.701436 0.000000 6.113374 5.062162 4.740227 2.549090 3.828318 1.016481 3.348362 4.480328 2.069772 3.892986 7.307912 6.651034 4.513510 4.392726 0.000000 5.227385 5.940548 4.721654 3.268144 2.388593 1.020116 2.569443 3.962048 2.048728 4.362995 6.755599 7.208951 3.035579 2.915619 1.788879 0.000000 2.418674 6.306050 4.001314 6.355246 5.531517 7.445689 5.054392 3.799712 6.212157 5.356446 1.100990 5.283993 5.404287 5.575323 8.279679 7.587294 0.000000 2.476373 4.814515 2.778990 5.146434 5.211092 6.576107 4.371083 3.012780 5.263285 4.033706 1.098501 3.822216 5.402499 5.260625 7.295855 6.906871 1.813924 0.000000 2.477269 4.845588 2.800008 5.157803 5.200927 6.572376 4.371730 3.021241 5.265567 4.053219 1.098544 3.864054 5.113031 5.542111 7.291585 6.891669 1.813648 1.798668 0.000000 4.849435 2.478937 2.795962 4.319862 6.491269 6.508854 5.162131 4.051712 5.217337 3.029462 3.844510 1.098838 6.719036 7.002451 6.830789 7.228675 4.754198 3.587123 3.149504 0.000000 4.842261 2.479237 2.795360 4.321349 6.488548 6.511662 5.158158 4.047021 5.217760 3.030910 3.848808 1.098814 6.929212 6.768678 6.837720 7.237095 4.753502 3.116192 3.637999 1.799620 0.000000 6.317588 2.417526 3.997352 4.968179 7.740869 7.313721 6.336138 5.354096 6.114763 3.800795 5.287685 1.101485 8.132546 8.173964 7.446497 8.156146 6.167435 4.734204 4.776588 1.811613 1.811477 0.000000 C6H10N4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.2209999999999 AuxInfo=1/0/N:11,12,7,9,8,10,5,6,4,3,1,2/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:22SSN2N2NNC3C3C3C3CCHHHHHHHHHH/rB:;;;;;s5;s1s3s7;s4s6s7;s2s3s4;s1;s2;s5;s5;s6;s6;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.8016900 0.6111672 0.3490528 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= 5050 NPrTT= 24590 LenC2= 4628 LenP2D= 15028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.78D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 154 154 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1248.77363697392 -1248.77822103806 -0.004584064138 -1249.00649901566 -0.228277977608 -1249.00800325226 -0.001504236594 -1249.02561862883 -0.017615376576 -1249.02696705001 -0.001348421171 -1249.02712830137 -0.000161251361 -1249.02713662377 -0.000008322399 -1249.02714166074 -0.000005036979 -1249.02714471645 -0.000003055706 -1249.02714482204 -0.000000105591 -1249.02714482772 -0.000000005681 -1249.02714501841 -0.000000190682 -1249.02714503152 -0.000000013115 -1249.02714503162 -0.000000000099 -1249.02714503181 -0.000000000189 -1249.02714503178 0.000000000032 -1249.02714503178 -0.000000000006 -1249.02714503 18 1.244796553529e+03 -4.719974333386e+03 1.340107836897e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 939524096 MDV= 864441986 LenX= 864441986 LenY= 864417209 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= 12246 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929930. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.91D-15 1.45D-09 XBig12= 3.66D+02 8.64D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.91D-15 1.45D-09 XBig12= 1.15D+02 2.27D+00. 66 vectors produced by pass 2 Test12= 7.91D-15 1.45D-09 XBig12= 8.35D-01 1.36D-01. 66 vectors produced by pass 3 Test12= 7.91D-15 1.45D-09 XBig12= 4.91D-04 3.35D-03. 51 vectors produced by pass 4 Test12= 7.91D-15 1.45D-09 XBig12= 8.84D-08 5.50D-05. 11 vectors produced by pass 5 Test12= 7.91D-15 1.45D-09 XBig12= 8.76D-12 2.49D-07. 2 vectors produced by pass 6 Test12= 7.91D-15 1.45D-09 XBig12= 1.28D-15 6.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 328 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.873 -10.169 170.300 0.170 -0.150 60.982 323.186 -19.511 335.504 0.452 -0.243 93.767 (Enter /mnt/data/applications/G09/g09/l716.exe) PT798.900S Fri Feb 2 12:32:45 2018 -88.09637 -88.08584 -14.01494 -14.00315 -13.99878 -13.99406 -9.98814 -9.98791 -9.97299 -9.94374 -9.92103 -9.91248 -7.69744 -7.68696 -5.72070 -5.71527 -5.71031 -5.70711 -5.70475 -5.69649 -0.91677 -0.85789 -0.82972 -0.79577 -0.73572 -0.71350 -0.67427 -0.61641 -0.60832 -0.56170 -0.54268 -0.50965 -0.46777 -0.46188 -0.44960 -0.43337 -0.40417 -0.39306 -0.38491 -0.37878 -0.37004 -0.35038 -0.34569 -0.31850 -0.30320 -0.28485 -0.28279 -0.25155 -0.23303 -0.20851 -0.20376 -0.19239 -0.18567 -0.05202 -0.03799 -0.00565 0.01255 0.02661 0.04653 0.06427 0.07774 0.08357 0.10351 0.12659 0.13597 0.14287 0.15118 0.16574 0.17184 0.18320 0.18993 0.20558 0.20980 0.23177 0.23915 0.25060 0.26234 0.26464 0.27061 0.27139 0.29676 0.30588 0.33335 0.35096 0.35264 0.36591 0.37178 0.37696 0.39580 0.41129 0.43604 0.44095 0.44830 0.46547 0.48159 0.48355 0.49957 0.50941 0.53757 0.55702 0.56304 0.57629 0.60873 0.61553 0.62395 0.63951 0.65176 0.67806 0.69864 0.71341 0.71524 0.76868 0.78596 0.82510 0.83483 0.86214 0.89863 0.90871 0.93602 0.94255 0.96891 0.97854 1.00877 1.02300 1.05693 1.08412 1.09892 1.12409 1.13581 1.16142 1.18723 1.22922 1.35512 1.42329 1.48091 1.53289 5.11827 5.12958 5.13162 5.14510 5.20912 5.22501 7.39542 7.49220 22.35085 22.46654 22.54033 22.56224 22.57546 22.70996 31.46904 31.49472 31.54701 31.56282 191.64123 191.75654 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S S N N N N C C C C C C H H H H H H H H H H 0.181253 0.257172 0.047425 -0.001238 -0.669951 -0.614257 0.151503 -0.313240 0.165434 -0.424111 -0.816672 -0.827733 0.305081 0.306549 0.327807 0.347275 0.241942 0.277358 0.276550 0.270828 0.270617 0.240408 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S N N N N C C C C C C 0.181253 0.257172 0.047425 -0.001238 -0.058321 0.060825 0.151503 -0.313240 0.165434 -0.424111 -0.020822 -0.045880 0.00000 1.03434879e+00 5.08936284e-01 1.96278743e-02 1.72872669e+02 -1.01693602e+01 1.70299518e+02 1.70168034e-01 -1.50352436e-01 6.09823876e+01 -90.0971 -9.6729 -5.8211 -4.8701 -0.0020 -0.0015 -0.0008 55.7415 74.0797 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -90.0689 55.7090 74.0713 84.2990 101.6468 115.5989 116.6012 153.4303 185.0873 215.0035 241.9146 273.2991 304.4409 316.3420 367.6839 405.4015 504.1439 535.0475 558.3785 588.7533 636.1112 644.4021 658.7475 661.6744 664.8779 704.4819 764.8709 810.7643 948.8061 976.5258 980.2233 987.9860 993.4026 1008.4949 1149.1808 1185.9506 1233.0610 1285.6959 1331.6301 1343.9529 1346.9393 1432.2112 1432.8669 1435.8412 1445.4125 1456.4699 1503.8575 1528.1694 1589.7993 1637.4267 3020.8329 3025.0913 3143.5335 3149.8925 3151.0277 3156.5623 3445.7185 3520.3613 3556.7000 3690.9794 1.0802 2.8663 1.3045 2.5085 2.4525 2.6680 1.6771 5.0082 3.4861 9.2015 4.4859 3.4455 4.1915 3.9487 12.4421 7.9281 1.1889 5.6570 3.6540 7.8584 1.6790 1.1046 8.4371 7.0972 7.1803 4.7278 8.9966 11.1195 5.8100 1.1781 1.1762 1.3065 1.3553 2.1091 1.3024 5.2184 5.4923 8.8015 2.2531 1.5433 1.3318 1.0572 5.5823 1.0534 1.0524 1.0633 2.1788 8.0009 1.9525 1.1694 1.0281 1.0280 1.1037 1.1042 1.1056 1.1058 1.0443 1.0445 1.0980 1.1044 0.0052 0.0052 0.0042 0.0105 0.0149 0.0210 0.0134 0.0695 0.0704 0.2506 0.1547 0.1516 0.2289 0.2328 0.9910 0.7677 0.1780 0.9542 0.6712 1.6049 0.4003 0.2702 2.1572 1.8307 1.8702 1.3824 3.1010 4.3065 3.0816 0.6619 0.6658 0.7514 0.7880 1.2639 1.0134 4.3243 4.9201 8.5720 2.3540 1.6424 1.4236 1.2777 6.7527 1.2796 1.2954 1.3290 2.9032 11.0087 2.9076 1.8473 5.5278 5.5426 6.4262 6.4550 6.4679 6.4915 7.3052 7.6266 8.1837 8.8643 7.0357 0.0696 4.5768 8.2439 2.9057 0.1602 0.1349 1.3109 5.3497 1.1035 0.0729 11.1930 5.9666 9.1283 2.0630 3.8230 231.1776 0.3764 34.4681 2.5243 224.1245 69.6380 18.6844 8.4765 1.2565 39.1389 14.8638 53.9116 61.8341 3.4938 12.3765 4.0487 5.9479 48.4813 2.6617 64.3920 31.2803 208.6795 121.8034 89.8562 17.6996 0.7147 169.8288 29.7860 28.2690 44.8913 135.7929 112.5083 552.1703 129.6554 21.3575 24.6590 15.0745 8.6383 15.1607 12.1912 4.5298 107.3592 11.5164 65.9962 16 16 7 7 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