Gaussian 09 GINC-KIMIK2068 CBGUSER 000210906 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 122.1279 0 1 AuxInfo=1/0/N:7,8,6,5,4,2,3,1/CRV:3.3,4.3,5.2,8.1/rA:15S1NNN2C3C3CCHHHHHHH/rB:;;s3;s1s2s3;s2s4;s2;s3;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31163.inp" -scrdir="/scratch/" chk=000210906.chk nprocshared=4 mem=3GB #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 000210906 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 14 14 14 12 12 12 12 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 4 6 7 7 7 8 8 8 5 5 6 7 4 5 8 6 9 10 11 12 13 14 15 1.6509 1.4053 1.4204 1.4666 1.3756 1.401 1.4708 1.3448 1.0811 1.101 1.11 1.11 1.1106 1.1058 1.1058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 5 3 1 1 2 2 2 4 2 2 2 10 10 11 3 3 3 13 13 14 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 7 7 5 8 8 6 2 3 3 4 9 9 10 11 12 11 12 12 13 14 15 14 15 15 107.7615 125.1382 127.1003 111.9905 120.7036 127.3059 106.5144 127.3978 128.4935 104.1087 109.625 124.3583 126.0167 111.2055 110.2937 110.2943 108.984 108.984 106.9698 109.7441 110.5671 110.5721 108.6772 108.6776 108.5514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 5 5 7 7 5 5 5 6 6 6 5 8 4 4 8 8 4 4 4 5 5 5 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 4 4 5 5 5 5 8 8 8 8 8 8 6 6 1 3 1 3 4 9 4 9 10 11 12 10 11 12 6 6 1 2 1 2 13 14 15 13 14 15 2 9 -179.9864 -0.0211 0.01 179.9754 -0.0035 -179.9881 -179.9999 0.0156 -179.9942 58.9754 -58.9633 0.0015 -121.0289 121.0325 -0.0423 179.9628 -179.9959 0.0393 -0.0014 -179.9662 179.9981 60.1254 -60.1256 0.0041 -119.8687 119.8804 0.0272 -179.9885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 78 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 10919 LenC2= 2138 LenP2D= 7685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.12D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00755 0.00811 0.01169 0.01264 0.01578 0.01652 0.01723 0.01856 0.07407 0.07510 0.07518 0.07729 0.13364 0.16000 0.16000 0.16000 0.16001 0.16051 0.16226 0.20714 0.24817 0.25000 0.26379 0.28964 0.32602 0.32613 0.32687 0.32942 0.33047 0.33190 0.33580 0.35883 0.36753 0.37485 0.41072 0.41925 0.45879 0.47635 0.57613 RFO step: Lambda=-1.12090732D-05. 1 2 3 0.00220480 0.00000393 0.00000000 0.00000306 0.00000136 0.00000136 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 3.23155 2.66784 2.62724 2.76689 2.66215 2.64325 2.75582 2.52907 2.05260 2.08192 2.08420 2.08420 2.08235 2.08377 2.08377 1.89392 2.15176 2.23750 1.97652 2.10230 2.20436 1.80718 2.22656 2.26624 1.79038 1.95677 2.16650 2.15992 1.90573 1.91943 1.91941 1.91799 1.91800 1.88324 1.87148 1.92499 1.92492 1.91759 1.91760 1.90711 3.14118 0.00054 -0.00044 -3.14107 0.00008 3.14146 -3.14149 -0.00011 -3.14151 1.03587 -1.03571 0.00005 -2.10575 2.10586 0.00105 -3.14084 3.14159 -0.00099 0.00031 3.14092 -3.14140 1.05423 -1.05388 -0.00014 -2.08769 2.08738 -0.00066 3.14115 -0.00090 0.00055 0.00038 -0.00018 0.00137 -0.00132 -0.00011 0.00018 0.00000 -0.00005 0.00009 0.00008 0.00000 0.00007 0.00007 0.00026 -0.00028 0.00002 0.00022 -0.00050 0.00027 -0.00012 -0.00019 0.00017 0.00002 -0.00038 0.00047 -0.00009 -0.00007 -0.00012 -0.00011 0.00011 0.00010 0.00008 0.00006 -0.00004 -0.00001 -0.00002 -0.00003 0.00003 0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00005 -0.00004 0.00000 0.00004 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00002 0.00034 -0.00008 -0.00118 0.00093 0.00210 -0.00191 0.00012 0.00053 -0.00010 0.00006 0.00006 0.00006 0.00044 0.00008 0.00008 -0.00075 -0.00062 0.00137 0.00032 -0.00028 -0.00004 -0.00182 -0.00092 0.00016 0.00076 0.00149 0.00044 -0.00192 0.00036 -0.00037 -0.00038 0.00007 0.00007 0.00025 0.00012 0.00002 0.00000 0.00002 0.00002 -0.00017 -0.00016 0.00020 -0.00016 0.00020 0.00003 -0.00005 0.00003 -0.00005 0.00000 -0.00008 0.00007 0.00000 -0.00007 0.00008 0.00039 0.00029 0.00001 -0.00037 0.00011 -0.00026 0.00006 -0.00005 0.00015 -0.00006 -0.00016 0.00004 -0.00025 -0.00017 -0.00168 0.00178 0.00068 -0.00079 0.00338 -0.00311 -0.00033 0.00048 0.00016 -0.00018 0.00015 0.00014 -0.00024 0.00016 0.00017 0.00147 -0.00133 -0.00014 0.00017 -0.00178 0.00161 0.00064 -0.00062 0.00094 -0.00032 -0.00195 0.00275 -0.00080 -0.00066 -0.00089 -0.00085 0.00098 0.00095 0.00049 0.00026 -0.00027 -0.00003 -0.00011 -0.00014 0.00028 0.00145 -0.00187 0.00150 -0.00182 -0.00025 0.00045 -0.00030 0.00041 -0.00002 -0.00026 0.00020 0.00003 -0.00020 0.00026 -0.00359 -0.00260 -0.00003 0.00340 -0.00108 0.00235 -0.00057 -0.00044 -0.00059 0.00056 0.00069 0.00053 0.00224 0.00154 -0.00134 0.00170 -0.00050 0.00014 0.00548 -0.00502 -0.00021 0.00101 0.00006 -0.00013 0.00021 0.00020 0.00020 0.00024 0.00025 0.00071 -0.00194 0.00123 0.00049 -0.00206 0.00157 -0.00118 -0.00153 0.00110 0.00043 -0.00046 0.00318 -0.00272 -0.00030 -0.00127 -0.00123 0.00104 0.00102 0.00074 0.00038 -0.00025 -0.00003 -0.00009 -0.00012 0.00011 0.00129 -0.00167 0.00134 -0.00162 -0.00022 0.00041 -0.00028 0.00035 -0.00003 -0.00034 0.00028 0.00004 -0.00027 0.00034 -0.00320 -0.00231 -0.00002 0.00304 -0.00098 0.00208 -0.00051 -0.00049 -0.00044 0.00050 0.00052 0.00057 0.00199 0.00137 3.23021 2.66954 2.62674 2.76703 2.66764 2.63823 2.75561 2.53008 2.05266 2.08179 2.08441 2.08441 2.08255 2.08401 2.08402 1.89464 2.14982 2.23873 1.97702 2.10024 2.20593 1.80600 2.22503 2.26734 1.79082 1.95631 2.16968 2.15720 1.90542 1.91817 1.91819 1.91903 1.91902 1.88398 1.87185 1.92474 1.92489 1.91750 1.91748 1.90721 -3.14072 -0.00113 0.00090 3.14049 -0.00014 -3.14132 3.14142 0.00024 -3.14154 1.03553 -1.03543 0.00009 -2.10603 2.10620 -0.00215 3.14003 3.14156 0.00205 -0.00067 -3.14018 3.14127 1.05374 -1.05432 0.00036 -2.08717 2.08795 0.00134 -3.14067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001373 0.000298 0.007158 0.002205 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.128471e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 2 3 3 3 4 6 7 7 7 8 8 8 5 5 6 7 4 5 8 6 9 10 11 12 13 14 15 1.7101 1.4118 1.3903 1.4642 1.4088 1.3987 1.4583 1.3383 1.0862 1.1017 1.1029 1.1029 1.1019 1.1027 1.1027 -DE/DX = -0.0009|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0014|-DE/DX = -0.0013|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 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 5 5 6 4 4 5 3 1 1 2 2 2 4 2 2 2 10 10 11 3 3 3 13 13 14 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 7 7 5 8 8 6 2 3 3 4 9 9 10 11 12 11 12 12 13 14 15 14 15 15 108.5137 123.2869 128.1994 113.2465 120.4529 126.3006 103.5435 127.5727 129.8458 102.5815 112.1148 124.1311 123.7541 109.1901 109.9754 109.9742 109.8927 109.8933 107.9018 107.2277 110.2936 110.2895 109.8697 109.8703 109.2692 -DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 5 5 7 7 5 5 5 6 6 6 5 8 4 4 8 8 4 4 4 5 5 5 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 4 4 5 5 5 5 8 8 8 8 8 8 6 1 3 1 3 4 9 4 9 10 11 12 10 11 12 6 6 1 2 1 2 13 14 15 13 14 15 2 -180.0237 0.031 -0.025 180.0297 0.0044 -180.0076 180.0058 -0.0063 -179.9955 59.3507 -59.3417 0.003 -120.6508 120.6567 0.0599 180.0431 179.9998 -0.0567 0.0177 -180.0387 180.0108 60.403 -60.383 -0.0083 -119.6161 119.5979 -0.0376 -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 0 122.1279 AuxInfo=1/0/N:7,8,6,5,4,2,3,1/CRV:3.3,4.3,5.2,8.1/rA:15S1NNN2C3C3CCHHHHHHH/rB:;;s3;s1s2s3;s2s4;s2;s3;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;; 0.000000 2.741946 0.000000 2.750912 2.212989 0.000000 3.906161 2.260329 1.375618 0.000000 1.650912 1.405253 1.400991 2.301828 0.000000 3.894928 1.420356 2.180057 1.344837 2.282521 0.000000 3.253957 1.466587 3.640904 3.679079 2.549108 2.584834 0.000000 3.322235 3.654859 1.470830 2.474237 2.573688 3.580157 5.038733 0.000000 4.885941 2.218015 3.230370 2.165038 3.320250 1.081147 2.928334 4.576440 0.000000 4.337088 2.128674 4.318496 4.015417 3.446983 2.723695 1.101014 5.776179 2.633277 0.000000 3.204356 2.124180 4.068705 4.280966 2.872056 3.304268 1.109981 5.368796 3.694182 1.799834 0.000000 3.204077 2.124187 4.068428 4.280983 2.871990 3.304293 1.109980 5.368250 3.694335 1.799833 1.784183 0.000000 2.834074 4.016064 2.121390 3.385038 2.695981 4.294566 5.242781 1.110558 5.351585 6.124557 5.438718 5.438053 0.000000 4.067866 4.238708 2.128130 2.795217 3.286082 3.982892 5.635843 1.105815 4.891028 6.303647 5.857608 6.124424 1.800753 0.000000 4.068009 4.238470 2.128196 2.795298 3.286206 3.982600 5.635443 1.105821 4.890658 6.303103 6.124606 5.856692 1.800762 1.795486 0.000000 2.1265208 1.9789084 1.0386332 -9.98258 -9.95308 -9.94055 -7.62794 -5.65164 -5.64313 -5.63904 -1.01137 -0.88073 -0.79800 -0.71209 -0.66128 -0.64497 -0.58575 -0.54300 -0.48502 -0.45236 -0.44740 -0.42796 -0.41013 -0.38573 -0.36432 -0.36116 -0.33229 -0.28387 -0.26896 -0.26518 -0.17945 -0.17691 -0.04302 -0.02710 0.05861 0.07170 0.08315 0.09577 0.10183 0.11295 0.12241 0.14605 0.14638 0.16861 0.17570 0.18945 0.20482 0.21447 0.22471 0.23151 0.25843 0.26571 0.28988 0.29561 0.32052 0.32739 0.36530 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6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74100 1.22742 0.97668 1.00988 1.06097 0.83105 1.80820 1.78902 1.80054 0.20989 0.21363 0.21176 0.81767 0.56575 0.70915 0.92278 0.26337 0.81394 1.15923 0.83110 0.83383 0.66969 0.97787 0.96673 1.13186 0.09172 0.03307 0.40857 1.15925 0.83103 0.83554 0.69395 0.98951 0.90738 1.15821 0.11374 0.01697 0.39866 1.15997 0.83015 0.90452 0.80030 1.03394 0.91170 0.90573 0.10975 0.07232 0.29092 1.17442 0.81428 0.78161 0.43797 0.79743 0.94457 0.82323 0.16431 0.00069 0.25317 1.17439 0.81433 0.78057 0.41744 0.86029 0.87192 0.84502 0.09989 0.11026 0.22938 1.17424 0.81448 0.73580 0.69492 0.75501 0.96182 0.97560 0.07444 0.18077 0.22756 1.17424 0.81444 0.73644 0.69386 0.75881 0.96699 0.96545 0.07660 0.19696 0.20616 0.50916 0.21691 0.51074 0.26719 0.50369 0.23352 0.50369 0.23352 0.49787 0.23951 0.50792 0.24435 0.50792 0.24436 -1.5059 -2.9161 0.0020 3.2820 -42.0126 -63.9957 -56.1226 6.3058 0.0012 0.0008 12.0310 -9.9521 -2.0790 6.3058 0.0012 0.0008 3.6754 -69.0356 0.0304 -8.9361 -14.7316 0.0152 2.7796 -16.3229 0.0177 -0.0014 -654.3314 -705.2052 -72.8355 15.3699 0.0028 36.2588 0.0162 0.0034 0.0088 -241.2615 -131.4538 -133.9651 -0.0010 0.0058 -4.0176 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.1279 AuxInfo=1/0/N:7,8,6,5,4,2,3,1/CRV:3.3,4.3,5.2,8.1/rA:15S1NNN2C3C3CCHHHHHHH/rB:;;s3;s1s2s3;s2s4;s2;s3;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;; 0.000000 2.803852 0.000000 2.818860 2.193136 0.000000 4.012895 2.263825 1.408751 0.000000 1.710065 1.411759 1.398747 2.344468 0.000000 3.941470 1.390275 2.158411 1.338325 2.274289 0.000000 3.260736 1.464177 3.613041 3.681308 2.530972 2.567941 0.000000 3.360604 3.622367 1.458318 2.488722 2.549200 3.550006 4.994749 0.000000 4.933305 2.192550 3.213389 2.141572 3.316693 1.086189 2.916040 4.551915 0.000000 4.345041 2.101909 4.273615 3.984757 3.420093 2.686562 1.101705 5.718013 2.595016 0.000000 3.187140 2.112711 4.027131 4.272199 2.839402 3.273626 1.102911 5.309585 3.670308 1.804730 0.000000 3.187333 2.112698 4.027402 4.272146 2.839326 3.273645 1.102912 5.310133 3.670306 1.804738 1.783437 0.000000 2.804490 3.936278 2.071909 3.373753 2.613836 4.219881 5.142323 1.101930 5.284168 6.015115 5.323601 5.324227 0.000000 4.098050 4.200604 2.111411 2.798317 3.258144 3.951545 5.587811 1.102685 4.865189 6.240678 5.792054 6.063165 1.804475 0.000000 4.098009 4.200903 2.111359 2.798117 3.257997 3.951857 5.588297 1.102682 4.865636 6.241283 6.063063 5.793104 1.804480 1.798427 0.000000 2.0819833 1.9763696 1.0272249 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= 101 101 101 101 102 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 10919 LenC2= 2137 LenP2D= 7681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.36D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 102 102 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -718.351119481424 -718.350431278252 0.000688203172 -718.396726596156 -0.046295317904 -718.416099020303 -0.019372424147 -718.430729326575 -0.014630306272 -718.431126875120 -0.000397548546 -718.431167743648 -0.000040868528 -718.431179160384 -0.000011416736 -718.431181520333 -0.000002359949 -718.431224738410 -0.000043218077 -718.431224726780 0.000000011630 -718.431224883948 -0.000000157168 -718.431224928989 -0.000000045041 -718.431224937554 -0.000000008565 -718.431224938619 -0.000000001065 -718.431224938674 -0.000000000055 -718.431224938687 -0.000000000013 -718.431224938687 0.000000000000 -718.431224939 18 7.160112994807e+02 -2.572644510769e+03 6.980129410298e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14779165. IVT= 51016 IEndB= 51016 NGot= 402653184 MDV= 388802538 LenX= 388802538 LenY= 388791693 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.92473785e-01 -1.14729901e+00 7.69835747e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 7 7 7 6 6 6 6 1 1 1 1 1 1 1 -0.003703464 0.039395068 -0.000009584 0.002251820 -0.024734893 -0.000009055 -0.001713195 0.010743105 -0.000046834 -0.004477410 -0.031187140 0.000066266 0.001755014 -0.016836182 0.000078974 0.009146691 0.027115314 -0.000039829 -0.000870285 0.010597839 -0.000007309 0.000577418 0.001950582 -0.000021489 0.000188438 -0.003384821 -0.000005864 0.003588959 -0.002483880 -0.000001431 0.002006253 -0.002016487 0.002502660 0.002007586 -0.002015923 -0.002501224 -0.005654029 -0.005941726 -0.000003691 -0.002544872 -0.000598257 0.000816610 -0.002558923 -0.000602597 -0.000818199 0.039395068 0.010173902 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -718.436201204281 -718.436251829246 -0.000050624966 -718.436236682952 0.000015146295 -718.436255691883 -0.000019008931 -718.436256346927 -0.000000655044 -718.436256376095 -0.000000029168 -718.436256387804 -0.000000011709 -718.436256388917 -0.000000001113 -718.436256388975 -0.000000000058 -718.436256388988 -0.000000000013 -718.436256389 10 7.159665802960e+02 -2.568745628746e+03 6.960461943333e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14779095. IVT= 51016 IEndB= 51016 NGot= 402653184 MDV= 388802538 LenX= 388802538 LenY= 388791693 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= 5253 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 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 -88.028531 -14.086338 -14.081442 -14.050054 -10.005912 -9.985035 -9.953133 -9.937056 -7.630131 -5.654618 -5.645158 -5.641417 -1.010354 -0.883005 -0.802896 -0.710213 -0.663356 -0.638846 -0.584579 -0.544500 -0.488782 -0.454925 -0.444456 -0.424838 -0.413040 -0.387348 -0.363767 -0.362912 -0.335179 -0.281353 -0.273266 -0.270692 -0.179573 -0.178068 -0.044775 -0.031471 0.054496 0.062742 0.080332 0.092723 0.097810 0.109791 0.122677 0.145944 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1.267347 1.363241 1.679625 2.294326 1.582996 2.174869 1.265427 1.552327 1.386308 3.239616 2.154224 2.509356 3.219794 2.678115 2.051238 2.128233 2.660319 2.579169 2.136418 2.528138 2.293033 2.460266 2.750130 2.667076 2.796252 2.798010 2.930069 2.697821 2.722849 2.690199 2.511585 2.592533 2.530673 2.753741 2.756114 2.774633 2.811175 3.956501 3.849354 3.801425 13.855601 13.849133 13.922752 29.723864 57.392738 57.402065 57.394130 57.392950 80.094499 80.075728 80.047619 495.122861 7.159665802960D+02 PT199.900S 2017-11-20T11:15:11.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S N N N C C C C H H H H H H H 0.027302 -0.103657 -0.104229 -0.019304 -0.191669 -0.203501 -0.594645 -0.589939 0.273927 0.222072 0.262783 0.262784 0.262623 0.247731 0.247722 0.00000 -9.98504 -9.95313 -9.93706 -7.63013 -5.65462 -5.64516 -5.64142 -1.01035 -0.88301 -0.80290 -0.71021 -0.66336 -0.63885 -0.58458 -0.54450 -0.48878 -0.45493 -0.44446 -0.42484 -0.41304 -0.38735 -0.36377 -0.36291 -0.33518 -0.28135 -0.27327 -0.27069 -0.17957 -0.17807 -0.04478 -0.03147 0.05450 0.06274 0.08033 0.09272 0.09781 0.10979 0.12268 0.14594 0.14663 0.16483 0.17061 0.19020 0.20488 0.21097 0.22445 0.23100 0.25718 0.27114 0.28899 0.29337 0.31806 0.33198 0.36644 0.37046 0.40848 0.41943 0.45852 0.50206 0.51869 0.52929 0.54096 0.59099 0.61554 0.62501 0.63705 0.64865 0.71706 0.82098 0.82248 0.84469 0.86417 0.87197 0.92736 1.03952 1.04410 1.05448 1.05649 1.06618 1.10134 1.12337 1.20451 1.28051 1.33851 1.42942 5.15191 5.19725 5.21113 7.40606 22.39097 22.43156 22.51587 22.53756 31.40583 31.42091 31.47204 191.64446 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 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 -88.02853 -14.08634 -14.08144 -14.05005 -10.00591 -9.98504 -9.95313 -9.93706 -7.63013 -5.65462 -5.64516 -5.64142 -1.01035 -0.88301 -0.80290 -0.71021 -0.66336 -0.63885 -0.58458 -0.54450 -0.48878 -0.45493 -0.44446 -0.42484 -0.41304 -0.38735 -0.36377 -0.36291 -0.33518 -0.28135 -0.27327 -0.27069 -0.17957 -0.17807 -0.04478 -0.03147 0.05450 0.06274 0.08033 0.09272 0.09781 0.10979 0.12268 0.14594 0.14663 0.16483 0.17061 0.19020 0.20488 0.21097 0.22445 0.23100 0.25718 0.27114 0.28899 0.29337 0.31806 0.33198 0.36644 0.37046 0.40848 0.41943 0.45852 0.50206 0.51869 0.52929 0.54096 0.59099 0.61554 0.62501 0.63705 0.64865 0.71706 0.82098 0.82248 0.84469 0.86417 0.87197 0.92736 1.03952 1.04410 1.05448 1.05649 1.06618 1.10134 1.12337 1.20451 1.28051 1.33851 1.42942 5.15191 5.19725 5.21113 7.40606 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-0.38672 0.12256 0.00155 -0.09998 0.12434 -0.08993 -0.31798 0.08959 -0.17134 -0.02561 0.54621 -0.11875 -0.58834 -0.23244 -0.33140 -0.02745 -0.38694 0.13078 0.17459 -0.00141 -0.38390 -0.04436 0.21039 -0.16470 -0.25248 -0.54490 0.27791 0.29738 -1.10190 -0.08575 -1.16757 0.57679 -0.24131 0.45626 -1.92035 0.23319 -0.48375 0.59825 -0.05768 0.27938 0.17251 0.00065 0.04049 -0.03997 -0.00364 -0.04988 -0.03582 0.01478 -0.05549 -0.17605 0.02561 -0.00566 -0.00242 -0.01025 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74103 1.22738 0.97727 1.00959 1.06620 0.83986 1.80801 1.78684 1.80107 0.21014 0.21396 0.21187 0.81199 0.53749 0.71272 0.93476 0.28028 0.84007 1.15921 0.83109 0.83588 0.65837 0.98557 0.97262 1.12882 0.09205 0.01798 0.40607 1.15928 0.83101 0.83617 0.70200 0.99305 0.90046 1.15151 0.10939 0.03554 0.40407 1.16008 0.83003 0.91268 0.81313 1.02366 0.88588 0.91332 0.10619 0.07510 0.29431 1.17451 0.81428 0.77691 0.46600 0.78701 0.92647 0.80933 0.15575 -0.00325 0.25193 1.17435 0.81432 0.78221 0.40412 0.87463 0.88146 0.83811 0.09734 0.11549 0.21947 1.17424 0.81446 0.73779 0.69158 0.75336 0.96291 0.98097 0.07273 0.17546 0.22615 1.17422 0.81442 0.73822 0.69148 0.76757 0.96847 0.96656 0.07593 0.19093 0.20546 0.50816 0.21911 0.51120 0.27095 0.50606 0.22790 0.50606 0.22790 0.50141 0.23569 0.50923 0.24435 0.50924 0.24434 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S N N N C C C C H H H H H H H -0.010542 -0.087663 -0.122463 -0.014368 -0.158929 -0.201490 -0.589633 -0.593278 0.272725 0.217842 0.266032 0.266034 0.262895 0.246415 0.246423 0.00000 -6.35607634e-01 -1.21180981e+00 -1.07834035e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6156 -3.0801 -0.0027 3.4781 -42.7480 -64.3200 -56.1766 6.1459 -0.0005 -0.0017 11.6669 -9.9052 -1.7617 6.1459 -0.0005 -0.0017 3.4143 -70.8976 -0.0577 -9.1159 -15.8875 -0.0226 2.7236 -17.2999 -0.0333 0.0004 -651.8035 -732.4634 -72.8744 16.4337 -0.0022 38.8712 -0.0592 -0.0060 -0.0539 -244.6712 -128.9449 -138.9347 -0.0125 -0.0012 -2.6527 0 -718.4362564 9.094E-9 5.403E-4 8.6740442,-7.3642631,-1.3097811,4.5693029,-0.0003905,-0.0012449 C01 [X(C4H7N3S1)] -0.6356076 -1.2118098 -0.0010783 @ -0.000042253 -0.000910533 0.000020495 -0.000286906 0.000011881 0.000022302 -0.001095149 0.002409959 0.000086510 0.000199131 -0.001335495 -0.000096896 0.001460936 0.000643604 -0.000120661 -0.000631212 -0.000436410 0.000047076 -0.000072486 -0.000087408 0.000004344 -0.000096405 -0.000253501 0.000026125 0.000230193 -0.000148104 0.000011446 0.000100300 -0.000002751 0.000001474 0.000084729 0.000061454 -0.000085254 0.000081605 0.000059176 0.000083027 0.000039455 0.000002165 0.000001345 0.000006974 -0.000010324 -0.000074374 0.000021087 -0.000003713 0.000073041 122.1279 AuxInfo=1/0/N:7,8,6,5,4,2,3,1/CRV:3.3,4.3,5.2,8.1/rA:15S1NNN2C3C3CCHHHHHHH/rB:;;s3;s1s2s3;s2s4;s2;s3;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000210906 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H7N3S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 122.1279 0 1 AuxInfo=1/0/N:7,8,6,5,4,2,3,1/CRV:3.3,4.3,5.2,8.1/rA:15S1NNN2C3C3CCHHHHHHH/rB:;;s3;s1s2s3;s2s4;s2;s3;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31512.inp" -scrdir="/scratch/" chk=000210906-Freq.chk nprocshared=4 mem=3GB #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 000210906 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 14 14 14 12 12 12 12 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.002374 0.000542 0.006513 0.002335 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.263489e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 438.2966076861 102 232 102 34 34 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.1279 AuxInfo=1/0/N:7,8,6,5,4,2,3,1/CRV:3.3,4.3,5.2,8.1/rA:15S1NNN2C3C3CCHHHHHHH/rB:;;s3;s1s2s3;s2s4;s2;s3;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;; 0.000000 2.803852 0.000000 2.818861 2.193136 0.000000 4.012895 2.263824 1.408751 0.000000 1.710065 1.411759 1.398748 2.344468 0.000000 3.941470 1.390275 2.158410 1.338324 2.274289 0.000000 3.260735 1.464177 3.613041 3.681308 2.530971 2.567941 0.000000 3.360604 3.622367 1.458318 2.488724 2.549201 3.550006 4.994749 0.000000 4.933305 2.192550 3.213389 2.141571 3.316693 1.086190 2.916041 4.551916 0.000000 4.345041 2.101910 4.273615 3.984757 3.420093 2.686562 1.101705 5.718013 2.595016 0.000000 3.187139 2.112712 4.027131 4.272199 2.839401 3.273627 1.102911 5.309586 3.670309 1.804731 0.000000 3.187332 2.112698 4.027402 4.272146 2.839325 3.273645 1.102912 5.310134 3.670306 1.804738 1.783436 0.000000 2.804490 3.936279 2.071910 3.373753 2.613837 4.219881 5.142323 1.101930 5.284168 6.015115 5.323601 5.324228 0.000000 4.098050 4.200603 2.111411 2.798317 3.258144 3.951544 5.587810 1.102684 4.865188 6.240677 5.792054 6.063164 1.804475 0.000000 4.098009 4.200903 2.111359 2.798117 3.257998 3.951857 5.588297 1.102683 4.865637 6.241283 6.063063 5.793104 1.804480 1.798427 0.000000 C4H7N3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.1279 AuxInfo=1/0/N:7,8,6,5,4,2,3,1/CRV:3.3,4.3,5.2,8.1/rA:15S1NNN2C3C3CCHHHHHHH/rB:;;s3;s1s2s3;s2s4;s2;s3;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;; 2.0819836 1.9763696 1.0272249 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 10919 LenC2= 2137 LenP2D= 7681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.36D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 102 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -718.351967654811 -718.342306106777 0.009661548034 -718.394851435225 -0.052545328448 -718.422326512104 -0.027475076880 -718.435550468328 -0.013223956224 -718.436052601485 -0.000502133157 -718.436133054931 -0.000080453446 -718.436163334286 -0.000030279356 -718.436165478383 -0.000002144096 -718.436257582708 -0.000092104326 -718.436257599530 -0.000000016822 -718.436257653276 -0.000000053746 -718.436257727591 -0.000000074315 -718.436257729549 -0.000000001958 -718.436257729811 -0.000000000263 -718.436257729830 -0.000000000019 -718.436257729834 -0.000000000004 -718.436257730 17 7.159665708975e+02 -2.568745574598e+03 6.960461382841e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14779263. IVT= 51184 IEndB= 51184 NGot= 402653184 MDV= 388802370 LenX= 388802370 LenY= 388791525 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= 5253 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652928 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14770496. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 4.82D-15 2.08D-09 XBig12= 2.40D+02 1.20D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.82D-15 2.08D-09 XBig12= 8.88D+01 2.72D+00. 45 vectors produced by pass 2 Test12= 4.82D-15 2.08D-09 XBig12= 8.61D-01 1.44D-01. 45 vectors produced by pass 3 Test12= 4.82D-15 2.08D-09 XBig12= 4.59D-04 3.77D-03. 31 vectors produced by pass 4 Test12= 4.82D-15 2.08D-09 XBig12= 1.86D-07 1.01D-04. 6 vectors produced by pass 5 Test12= 4.82D-15 2.08D-09 XBig12= 1.48D-11 6.35D-07. 2 vectors produced by pass 6 Test12= 4.82D-15 2.08D-09 XBig12= 1.28D-15 7.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 219 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.101 2.535 102.039 0.003 -0.003 41.424 151.442 19.068 226.289 0.013 -0.004 62.314 (Enter /mnt/data/applications/G09/g09/l716.exe) PT252.400S 2017-11-20T11:16:21.000+01:00 -88.02854 -14.08633 -14.08144 -14.05006 -10.00591 -9.98504 -9.95313 -9.93705 -7.63014 -5.65462 -5.64516 -5.64142 -1.01035 -0.88301 -0.80290 -0.71021 -0.66336 -0.63885 -0.58458 -0.54450 -0.48878 -0.45492 -0.44446 -0.42484 -0.41304 -0.38735 -0.36377 -0.36291 -0.33518 -0.28135 -0.27327 -0.27069 -0.17958 -0.17807 -0.04478 -0.03147 0.05450 0.06274 0.08033 0.09272 0.09781 0.10979 0.12268 0.14595 0.14663 0.16483 0.17062 0.19020 0.20489 0.21097 0.22446 0.23101 0.25719 0.27114 0.28899 0.29338 0.31805 0.33198 0.36644 0.37046 0.40849 0.41944 0.45853 0.50207 0.51869 0.52930 0.54098 0.59099 0.61555 0.62503 0.63705 0.64867 0.71706 0.82098 0.82247 0.84469 0.86417 0.87199 0.92736 1.03953 1.04410 1.05448 1.05649 1.06619 1.10134 1.12338 1.20452 1.28052 1.33852 1.42942 5.15191 5.19726 5.21113 7.40606 22.39097 22.43156 22.51587 22.53756 31.40583 31.42091 31.47204 191.64445 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S N N N C C C C H H H H H H H -0.010613 -0.087671 -0.122419 -0.014391 -0.158879 -0.201515 -0.589586 -0.593282 0.272740 0.217840 0.266024 0.266025 0.262896 0.246411 0.246419 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S N N N C C C C -0.010613 -0.087671 -0.122419 -0.014391 -0.158879 0.071225 0.160303 0.162444 0.00000 5.93496776e-01 -1.23300371e+00 1.07866375e-03 8.61007758e+01 2.53538205e+00 1.02039011e+02 2.93226258e-03 -3.46347188e-03 4.14237208e+01 -45.5666 -13.3194 -2.1840 -0.0025 -0.0023 0.0014 9.9391 57.5644 127.7837 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 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 -45.5436 57.3597 127.7783 220.6966 227.3898 255.7615 270.9899 472.0255 506.3807 612.0851 618.3025 645.2456 765.1979 783.0392 933.2292 1023.0132 1047.6605 1129.6118 1131.8782 1154.1570 1206.3992 1229.3555 1326.3896 1361.6153 1377.6515 1433.0979 1437.3522 1449.3148 1469.3330 1481.6217 1491.8045 1501.4326 3001.1044 3004.1048 3096.1110 3099.2053 3114.6866 3120.8262 3253.2701 1.0231 1.0304 3.0732 4.9527 6.1570 4.0342 2.8307 3.5794 8.4201 5.4952 5.0444 6.5944 5.6908 1.3572 3.5329 4.2982 1.7935 1.3216 1.3099 2.6231 1.4736 3.2153 6.4184 6.3540 3.7335 1.3069 1.3211 1.0391 1.0421 1.1251 1.1860 2.5977 1.0325 1.0331 1.1020 1.1027 1.1019 1.1023 1.1000 0.0013 0.0020 0.0296 0.1421 0.1876 0.1555 0.1225 0.4699 1.2721 1.2130 1.1362 1.6176 1.9632 0.4903 1.8128 2.6503 1.1598 0.9936 0.9887 2.0587 1.2636 2.8630 6.6530 6.9407 4.1749 1.5814 1.6081 1.2859 1.3255 1.4552 1.5551 3.4502 5.4789 5.4931 6.2237 6.2406 6.2981 6.3257 6.8595 0.0189 0.0000 10.8893 5.3218 2.7998 1.3747 5.5577 2.4200 4.7676 5.3099 0.7032 2.2461 25.1651 25.8463 8.0878 9.7590 18.9312 1.1522 0.9422 74.4062 19.2834 6.5463 107.2634 2.7452 105.7108 15.7920 18.4080 17.7972 17.9880 17.9814 77.1922 36.8273 44.1410 28.7640 9.9561 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