Gaussian 09 GINC-KIMIK2024 CBGUSER 000298356 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 170.17069999999995 0 1 AuxInfo=1/0/N:12,9,11,8,10,7,5,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:21SNN2N2C3C3C3C3CC3C3CHHHHHHHHH/rB:;;;s2;s1s2s3;s3s5;s2;s1;s4s5;s4s8;s9;s7;s8;s9;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30208.inp" -scrdir="/scratch/" chk=000298356.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 000298356 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 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 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 2 3 3 4 4 5 5 7 8 8 9 9 9 10 11 12 12 12 6 9 5 6 8 6 7 10 11 7 10 13 11 14 12 15 16 17 18 19 20 21 1.7339 1.8306 1.4355 1.3968 1.4045 1.3614 1.3839 1.3211 1.4031 1.4066 1.4368 1.0772 1.3714 1.0921 1.5108 1.108 1.108 1.0986 1.0959 1.0994 1.0994 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A35 A36 6 5 5 6 6 10 2 2 7 1 1 2 3 3 5 2 2 11 1 1 1 12 12 15 4 4 5 4 4 8 9 9 9 19 19 20 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 9 6 8 8 7 11 7 10 10 2 3 3 5 13 13 11 14 14 12 15 16 15 16 16 5 17 17 8 18 18 19 20 21 20 21 21 102.1932 106.5064 120.1964 133.2972 107.2863 118.5707 105.611 117.138 137.251 122.6453 126.7583 110.5963 109.9999 121.8194 128.1808 117.7427 117.9215 124.3358 105.7383 109.7361 109.737 112.5347 112.5348 106.5685 122.542 118.6013 118.8567 123.8102 114.2521 121.9376 112.6107 112.6102 110.5103 107.4752 106.636 106.6359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 9 9 6 6 6 6 6 8 8 5 5 8 8 5 5 6 6 7 7 6 6 11 11 10 10 2 2 10 10 2 2 7 7 2 2 14 14 1 1 1 15 15 15 16 16 16 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 9 9 9 5 5 5 5 6 6 6 6 8 8 8 8 6 6 7 7 10 10 11 11 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 2 3 12 15 16 7 10 7 10 1 3 1 3 11 14 11 14 1 2 5 13 5 17 8 18 3 13 3 13 4 17 4 17 4 18 4 18 19 20 21 19 20 21 19 20 21 -179.9608 0.0584 -179.9954 -58.3863 58.3948 -0.0196 179.9766 -179.9946 0.0016 -179.9917 -0.0082 -0.0214 179.9621 -0.0096 179.9994 -179.9767 0.0323 -179.984 0.0333 -0.0462 179.9892 -0.0158 -179.9758 0.007 -179.9928 0.0406 -179.9976 -179.9544 0.0074 0.0117 179.9716 -179.9937 -0.0338 0.0058 -179.9944 179.9961 -0.0041 -60.859 60.8651 -179.9972 179.3543 -58.9216 60.2162 58.9288 -179.3471 -60.2093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 126 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 21 21 21 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= 4465 NPrTT= 22433 LenC2= 4113 LenP2D= 14003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.75D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00623 0.01244 0.01530 0.01617 0.01677 0.01750 0.01889 0.01973 0.01983 0.02026 0.02042 0.02198 0.02298 0.04583 0.05195 0.05564 0.05891 0.10715 0.13561 0.14941 0.15428 0.16000 0.16000 0.16000 0.16014 0.16079 0.17488 0.21632 0.22494 0.23106 0.23769 0.24591 0.24699 0.24999 0.27085 0.31299 0.32744 0.32808 0.33597 0.33746 0.33825 0.33980 0.34208 0.34571 0.36097 0.36331 0.38006 0.38751 0.41052 0.43484 0.44130 0.45223 0.47581 0.49645 0.51136 0.59010 RFO step: Lambda=-4.53393313D-06. 1 2 3 0.00158402 0.00000228 0.00000000 0.00000236 0.00000163 0.00000163 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 A35 A36 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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 3.40790 3.59999 2.72837 2.62407 2.64298 2.56704 2.62629 2.54197 2.65203 2.66479 2.69942 2.05407 2.61335 2.06242 2.89849 2.07953 2.07954 2.07035 2.06464 2.08696 2.08696 2.08864 1.71560 1.86665 2.09671 2.31983 1.86437 2.04069 1.82729 2.04067 2.41523 2.13469 2.21027 1.93823 1.92825 2.11705 2.23788 2.05970 2.05576 2.16772 1.89650 1.86357 1.86358 1.96863 1.96862 1.89710 2.15826 2.04360 2.08132 2.17033 2.01955 2.09330 1.94930 1.94929 1.90300 1.89333 1.88333 1.88333 -3.14066 0.00029 3.14146 -1.01363 1.01337 0.00049 -3.14147 -3.14120 0.00003 3.14142 0.00038 -0.00006 -3.14110 0.00001 -3.14155 3.14148 -0.00008 3.14107 -0.00111 0.00143 -3.14109 0.00011 3.14132 -0.00007 3.14154 -0.00118 3.14143 3.14091 0.00033 -0.00009 -3.14129 3.14096 -0.00023 0.00001 3.14159 3.14157 -0.00004 -1.06189 1.06190 -3.14159 -3.12465 -1.00086 1.07883 1.00088 3.12467 -1.07882 -0.00068 0.00064 0.00013 0.00000 0.00006 -0.00003 -0.00028 -0.00012 -0.00032 0.00011 -0.00002 -0.00005 0.00001 -0.00001 -0.00059 0.00002 0.00001 -0.00002 0.00003 -0.00003 -0.00003 0.00005 -0.00015 -0.00022 -0.00007 0.00029 -0.00005 0.00020 0.00003 -0.00002 -0.00001 -0.00003 -0.00016 0.00019 0.00005 -0.00001 -0.00004 0.00002 0.00004 -0.00007 -0.00036 0.00004 0.00004 0.00017 0.00017 -0.00007 -0.00008 0.00003 0.00005 -0.00006 -0.00005 0.00011 0.00008 0.00008 0.00015 -0.00006 -0.00013 -0.00013 -0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00003 0.00006 -0.00007 -0.00003 -0.00001 0.00002 0.00000 0.00000 0.00006 0.00001 0.00004 -0.00001 0.00001 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00007 0.00010 0.00009 -0.00010 -0.00007 -0.00009 0.00043 0.00156 0.00043 -0.00012 -0.00015 -0.00017 -0.00005 0.00002 -0.00035 -0.00007 -0.00027 -0.00035 -0.00010 -0.00001 -0.00034 -0.00009 -0.00009 0.00010 0.00019 -0.00034 -0.00034 -0.00011 0.00103 0.00016 -0.00027 0.00011 0.00027 0.00014 -0.00021 0.00027 -0.00006 0.00021 0.00000 -0.00020 -0.00001 0.00004 -0.00003 0.00000 0.00017 -0.00017 -0.00003 -0.00085 -0.00085 0.00049 0.00050 0.00058 -0.00029 -0.00024 0.00052 0.00015 -0.00027 0.00012 0.00014 0.00014 0.00035 -0.00005 -0.00031 -0.00031 0.00009 -0.00008 -0.00002 0.00006 -0.00010 0.00014 0.00005 0.00011 0.00002 -0.00005 0.00010 -0.00001 0.00013 -0.00001 0.00000 -0.00004 -0.00004 -0.00014 -0.00030 0.00039 0.00015 0.00002 -0.00008 -0.00001 -0.00001 -0.00033 -0.00006 -0.00021 0.00006 -0.00003 0.00007 -0.00016 -0.00006 0.00000 0.00000 0.00000 -0.00001 -0.00007 0.00006 0.00000 0.00070 0.00083 0.00077 -0.00084 -0.00071 -0.00077 -0.00186 0.00362 0.00048 -0.00001 0.00015 -0.00010 -0.00064 -0.00003 -0.00081 0.00032 -0.00004 -0.00001 0.00014 -0.00004 -0.00186 -0.00001 -0.00002 -0.00011 0.00003 -0.00001 0.00000 0.00024 -0.00103 -0.00086 -0.00023 0.00109 -0.00047 0.00064 0.00011 -0.00004 -0.00007 -0.00018 -0.00075 0.00093 0.00029 -0.00004 -0.00025 0.00025 0.00024 -0.00048 -0.00192 -0.00087 -0.00087 0.00140 0.00139 0.00059 -0.00025 0.00005 0.00020 -0.00036 -0.00022 0.00058 0.00053 0.00054 0.00089 -0.00013 -0.00096 -0.00097 -0.00135 0.00066 0.00044 0.00052 0.00037 -0.00153 -0.00048 -0.00124 -0.00020 0.00061 -0.00112 0.00027 -0.00146 0.00002 -0.00004 0.00039 0.00033 0.00154 0.00336 -0.00439 -0.00156 -0.00036 0.00087 0.00016 0.00012 0.00364 0.00057 0.00224 -0.00084 0.00038 -0.00087 0.00191 0.00066 0.00001 0.00005 0.00007 0.00011 -0.00030 0.00028 -0.00001 0.00119 0.00177 0.00148 -0.00180 -0.00121 -0.00151 -0.00143 0.00518 0.00091 -0.00013 0.00001 -0.00027 -0.00070 -0.00001 -0.00115 0.00025 -0.00031 -0.00036 0.00004 -0.00005 -0.00220 -0.00010 -0.00010 -0.00002 0.00022 -0.00034 -0.00034 0.00013 0.00000 -0.00070 -0.00050 0.00120 -0.00020 0.00078 -0.00010 0.00023 -0.00013 0.00003 -0.00075 0.00072 0.00028 0.00000 -0.00028 0.00024 0.00041 -0.00065 -0.00195 -0.00171 -0.00171 0.00189 0.00188 0.00116 -0.00054 -0.00018 0.00072 -0.00021 -0.00049 0.00070 0.00067 0.00068 0.00124 -0.00019 -0.00127 -0.00127 -0.00126 0.00059 0.00043 0.00059 0.00027 -0.00139 -0.00043 -0.00114 -0.00018 0.00056 -0.00103 0.00026 -0.00133 0.00001 -0.00004 0.00035 0.00029 0.00139 0.00306 -0.00400 -0.00141 -0.00033 0.00079 0.00015 0.00011 0.00332 0.00051 0.00203 -0.00078 0.00035 -0.00080 0.00175 0.00060 0.00001 0.00005 0.00007 0.00011 -0.00037 0.00034 -0.00002 0.00189 0.00261 0.00225 -0.00264 -0.00192 -0.00228 3.40647 3.60516 2.72927 2.62394 2.64299 2.56677 2.62559 2.54196 2.65087 2.66504 2.69911 2.05371 2.61339 2.06237 2.89629 2.07943 2.07944 2.07033 2.06486 2.08661 2.08661 2.08877 1.71561 1.86595 2.09620 2.32103 1.86417 2.04147 1.82719 2.04090 2.41510 2.13472 2.20952 1.93895 1.92852 2.11706 2.23760 2.05995 2.05617 2.16707 1.89455 1.86186 1.86187 1.97051 1.97051 1.89826 2.15772 2.04342 2.08204 2.17013 2.01905 2.09401 1.94997 1.94997 1.90423 1.89314 1.88206 1.88205 3.14127 0.00088 -3.14129 -1.01304 1.01364 -0.00091 3.14128 3.14085 -0.00015 -3.14120 -0.00065 0.00019 3.14075 0.00002 3.14159 -3.14135 0.00022 -3.14072 0.00196 -0.00256 3.14068 -0.00022 -3.14108 0.00008 -3.14154 0.00213 -3.14125 -3.14025 -0.00045 0.00026 3.14110 -3.14048 0.00036 0.00002 -3.14155 -3.14155 0.00007 -1.06226 1.06225 3.14158 -3.12276 -0.99825 1.08108 0.99824 3.12275 -1.08110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000675 0.000142 0.004570 0.001585 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.814950e-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 2 3 3 4 4 5 5 7 8 8 9 9 9 10 11 12 12 12 6 9 5 6 8 6 7 10 11 7 10 13 11 14 12 15 16 17 18 19 20 21 1.8034 1.905 1.4438 1.3886 1.3986 1.3584 1.3898 1.3452 1.4034 1.4101 1.4285 1.087 1.3829 1.0914 1.5338 1.1004 1.1004 1.0956 1.0926 1.1044 1.1044 1.1053 -DE/DX = -0.0007|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0006|-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 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 A35 A36 6 5 5 6 6 10 2 2 7 1 1 2 3 3 5 2 2 11 1 1 1 12 12 15 4 4 5 4 4 8 9 9 9 19 19 20 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 9 6 8 8 7 11 7 10 10 2 3 3 5 13 13 11 14 14 12 15 16 15 16 16 5 17 17 8 18 18 19 20 21 20 21 21 98.2968 106.9509 120.1326 132.9165 106.8203 116.9231 104.6959 116.9216 138.3825 122.3085 126.6391 111.0524 110.4805 121.2983 128.2212 118.0123 117.7863 124.2014 108.6613 106.775 106.7753 112.7939 112.7938 108.6957 123.6594 117.0899 119.2507 124.351 115.7116 119.9374 111.6866 111.6862 109.0336 108.4796 107.9069 107.9067 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 9 9 6 6 6 6 6 8 8 5 5 8 8 5 5 6 6 7 7 6 6 11 11 10 10 2 2 10 10 2 2 7 7 2 2 14 14 1 1 1 15 15 15 16 16 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 6 6 9 9 9 5 5 5 5 6 6 6 6 8 8 8 8 6 6 7 7 10 10 11 11 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 2 3 12 15 16 7 10 7 10 1 3 1 3 11 14 11 14 1 2 5 13 5 17 8 18 3 13 3 13 4 17 4 17 4 18 4 18 19 20 21 19 20 21 19 20 180.0536 0.0168 -180.0074 -58.0765 58.0617 0.028 180.0068 180.0227 0.0015 -180.0099 0.0217 -0.0036 180.028 0.0007 180.0025 -180.0062 -0.0044 -180.0301 -0.0633 0.082 180.0286 0.0065 -180.0158 -0.0041 -180.0031 -0.0677 -180.0096 -180.0392 0.0189 -0.0054 180.0175 -180.0363 -0.0134 0.0005 -180.0004 -180.0014 -0.0023 -60.8417 60.8426 180.0002 -179.0294 -57.3451 61.8126 57.3463 179.0305 -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 = 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0.53556 0.91609 1.15921 0.83099 0.83392 0.71690 0.98712 1.00074 1.10178 0.08564 0.11576 0.40047 1.15980 0.83031 0.88604 0.76582 1.07786 0.96225 0.86972 0.16515 0.02540 0.30618 1.15976 0.83036 0.89073 0.73373 1.16128 0.92446 0.83933 0.29519 -0.12740 0.29512 1.17436 0.81409 0.76666 0.29524 0.90972 0.81753 0.86493 -0.11983 -0.18616 0.23878 1.17426 0.81433 0.77175 0.43512 0.82850 0.88468 0.89551 0.00757 0.10186 0.24453 1.17430 0.81421 0.75730 0.51839 0.83059 0.96356 0.82876 0.11065 0.19635 0.24673 1.17435 0.81431 0.76739 0.40299 0.94370 0.84409 0.81806 0.04535 0.09536 0.23660 1.17429 0.81424 0.72661 0.74332 0.80618 0.88514 0.97226 0.05651 0.10381 0.29826 1.17438 0.81412 0.76689 0.52289 0.91786 0.93093 0.74869 0.18904 0.15933 0.20269 1.17438 0.81430 0.76359 0.47232 0.90277 0.91234 0.78653 0.13144 0.09741 0.23029 1.17418 0.81437 0.72185 0.68593 0.88260 0.91154 0.93741 0.14941 0.19328 0.20699 0.51683 0.21042 0.50861 0.23474 0.50558 0.21194 0.50559 0.21198 0.51304 0.23811 0.51154 0.24369 0.51042 0.25581 0.51042 0.25580 0.50982 0.25736 -2.4688 0.6755 0.0018 2.5596 -76.6444 -72.3197 -80.6968 -3.7175 -0.0031 -0.0018 -0.0908 4.2339 -4.1432 -3.7175 -0.0031 -0.0018 -33.8960 -15.7898 0.0010 49.5316 -18.3955 0.0164 20.7057 -7.9245 0.0045 0.0010 -2992.6088 -615.1773 -100.6312 2.5369 0.0473 48.5719 -0.0082 0.0620 -0.0059 -576.8287 -528.4160 -141.3035 -0.0104 0.0171 15.9725 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.17069999999995 AuxInfo=1/0/N:12,9,11,8,10,7,5,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:21SNN2N2C3C3C3C3CC3C3CHHHHHHHHH/rB:;;;s2;s1s2s3;s3s5;s2;s1;s4s5;s4s8;s9;s7;s8;s9;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.803077 0.000000 2.832204 2.264662 0.000000 5.553751 2.832703 4.672941 0.000000 4.016499 1.443789 2.300301 2.445402 0.000000 1.803384 1.388596 1.358418 4.195990 2.276347 0.000000 3.970030 2.259653 1.389772 3.827467 1.410145 2.206664 0.000000 3.342420 1.398607 3.640898 2.464188 2.463333 2.555226 3.590501 0.000000 1.905031 4.160610 2.996362 6.991012 4.990943 2.805856 4.383296 5.052500 0.000000 5.235811 2.447991 3.721921 1.345153 1.428473 3.605152 2.653468 2.793398 6.379968 0.000000 4.719432 2.384409 4.593395 1.403392 2.773040 3.737637 4.146767 1.382927 6.381904 2.342755 0.000000 2.802074 5.464638 4.526276 8.284508 6.438263 4.187738 5.909963 6.144055 1.533812 7.792874 7.518733 0.000000 4.941992 3.325961 2.163907 4.458410 2.250926 3.237241 1.086967 4.614842 5.076233 3.151997 5.016494 6.607511 0.000000 2.991504 2.137846 4.138662 3.467477 3.439639 2.853388 4.394670 1.091387 4.862803 3.884657 2.190979 5.726721 5.463790 0.000000 2.459715 4.252841 2.809911 7.011982 4.896526 2.910456 4.144860 5.266303 1.100442 6.295658 6.530868 2.207120 4.726447 5.207896 0.000000 2.459722 4.252257 2.809892 7.011025 4.895995 2.910320 4.145021 5.265450 1.100445 6.294880 6.529867 2.207120 4.726846 5.207051 1.788376 0.000000 6.177283 3.447224 4.298723 2.086138 2.184093 4.460095 3.018090 3.888856 7.148761 1.095582 3.332579 8.614770 3.140022 4.980171 6.982941 6.982290 0.000000 5.412246 3.382537 5.631263 2.119811 3.864853 4.676075 5.238231 2.148079 7.185434 3.309267 1.092558 8.202912 6.105195 2.542028 7.392032 7.390933 4.196870 0.000000 3.002636 5.704698 5.013233 8.464353 6.769097 4.524739 6.361159 6.240711 2.196384 8.071929 7.611680 1.104370 7.113344 5.722046 3.126137 2.562696 8.938537 8.219630 0.000000 3.002639 5.705138 5.013240 8.465153 6.769483 4.524830 6.361051 6.241441 2.196380 8.072539 7.612549 1.104370 7.113072 5.722828 2.562684 3.126136 8.939047 8.220630 1.792326 0.000000 3.793413 6.309789 5.051192 9.142476 7.143577 4.967531 6.435865 7.108939 2.163310 8.540382 8.468171 1.105262 6.995910 6.765028 2.550425 2.550420 9.286518 9.203974 1.786573 1.786571 0.000000 2.2424853 0.4591346 0.3829716 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= 142 142 142 142 142 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 22433 LenC2= 4110 LenP2D= 13939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.77D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 142 142 142 142 142 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -871.634723048615 -871.612104730864 0.022618317751 -871.780806907991 -0.168702177128 -871.797795660198 -0.016988752207 -871.820740352160 -0.022944691962 -871.822325151095 -0.001584798935 -871.822429388396 -0.000104237301 -871.822440967047 -0.000011578651 -871.822447872982 -0.000006905934 -871.822542323727 -0.000094450745 -871.822542200574 0.000000123153 -871.822542362277 -0.000000161703 -871.822542494943 -0.000000132666 -871.822542518209 -0.000000023266 -871.822542518724 -0.000000000515 -871.822542518803 -0.000000000079 -871.822542518806 -0.000000000003 -871.822542519 17 8.688900382744e+02 -3.542138878531e+03 1.054162583862e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.71313046e-01 2.65777456e-01 7.14999154e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.001957445 0.032799519 -0.000015627 -0.004718717 0.000369993 -0.000032799 -0.005982069 0.001230658 0.000094033 0.014748883 0.015444000 -0.000019696 0.009580530 -0.005045452 0.000027385 0.024194658 -0.019752279 -0.000038501 0.000572105 0.008334270 -0.000083783 -0.010307465 -0.000748761 0.000020885 -0.007121688 -0.023902226 0.000006892 -0.015050750 -0.015045212 0.000073861 0.011898408 0.000284378 -0.000003803 -0.016241879 0.004095611 0.000000932 0.001073208 -0.006753505 -0.000003901 -0.000060609 -0.000735930 -0.000003043 0.001189271 0.003843347 0.001961959 0.001189541 0.003837478 -0.001960728 -0.000224363 0.001979824 -0.000024147 -0.004033150 -0.000495775 -0.000000628 0.001522184 0.001673598 0.003447265 0.001521214 0.001669126 -0.003448555 -0.001791867 -0.003082662 0.000001998 0.032799519 0.008466973 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -871.828272732214 -871.828294602622 -0.000021870408 -871.828293176697 0.000001425924 -871.828295633626 -0.000002456929 -871.828295830442 -0.000000196816 -871.828295837925 -0.000000007483 -871.828295840520 -0.000000002594 -871.828295840741 -0.000000000221 -871.828295840798 -0.000000000057 -871.828295840812 -0.000000000014 -871.828295841 10 8.685803079195e+02 -3.528173335786e+03 1.047383620446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 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 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 -88.107755 -14.093473 -14.011234 -14.009360 -9.991408 -9.967694 -9.961749 -9.959478 -9.948103 -9.939171 -9.935633 -9.905222 -7.709093 -5.732645 -5.727100 -5.718175 -0.970087 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5.14097 5.25269 7.42449 22.32957 22.37071 22.43724 22.51008 22.57768 22.61664 22.62650 22.64889 31.42855 31.51124 31.53678 191.68243 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 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 -88.10776 -14.09347 -14.01123 -14.00936 -9.99141 -9.96769 -9.96175 -9.95948 -9.94810 -9.93917 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0.51372 0.23474 0.51323 0.24351 0.50855 0.26112 0.50855 0.26113 0.50744 0.26275 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S N N N C C C C C C C C H H H H H H H H H 0.217561 -0.224491 -0.049550 -0.015126 0.432651 -0.128676 -0.438239 -0.148388 -0.554027 -0.425175 -0.280152 -0.665064 0.269306 0.256689 0.283718 0.283699 0.251537 0.243264 0.230329 0.230329 0.229806 0.00000 -9.53125355e-01 1.96065064e-01 1.42698128e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4226 0.4983 0.0004 2.4733 -77.0595 -72.0546 -80.9215 -3.1448 -0.0070 -0.0001 -0.3809 4.6239 -4.2430 -3.1448 -0.0070 -0.0001 -39.4328 -22.9706 0.0234 49.4717 -19.8537 0.0094 20.0158 -10.0817 0.0003 -0.0054 -3070.7218 -618.8339 -101.2350 18.3997 -0.1385 61.4506 0.0343 -0.0500 0.0273 -587.5026 -539.9196 -143.0573 -0.0032 -0.0122 19.3420 0 -871.8282958 7.189E-9 2.677E-4 -0.2832125,3.4377516,-3.1545391,-2.3380849,-0.0052331,-0.0000688 C01 [X(C8H9N3S1)] -0.9531254 0.1960651 0.0001427 @ 0.000901126 0.000088326 0.000004673 -0.000234603 0.000413660 0.000012310 0.000089931 -0.000096376 -0.000164602 -0.000411780 0.000162018 0.000015732 0.000112491 -0.000032802 -0.000087626 -0.000277609 0.000134472 0.000090263 -0.000342255 0.000015144 0.000154306 0.000087060 -0.000130639 -0.000001962 -0.001278978 -0.000474450 -0.000000323 0.000154602 -0.000023883 -0.000046312 0.000175084 -0.000104961 -0.000000653 0.000948121 -0.000115447 -0.000000387 0.000004905 0.000053822 0.000011580 0.000050597 0.000022758 -0.000000016 0.000131202 0.000030146 -0.000021443 0.000130698 0.000031737 0.000020873 -0.000006411 0.000018313 0.000012904 0.000083691 -0.000014454 0.000001033 -0.000095800 -0.000028750 -0.000027702 -0.000096284 -0.000028379 0.000027687 -0.000125787 0.000079743 -0.000000336 170.17069999999995 AuxInfo=1/0/N:12,9,11,8,10,7,5,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:21SNN2N2C3C3C3C3CC3C3CHHHHHHHHH/rB:;;;s2;s1s2s3;s3s5;s2;s1;s4s5;s4s8;s9;s7;s8;s9;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000298356 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H9N3S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.17069999999995 0 1 AuxInfo=1/0/N:12,9,11,8,10,7,5,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:21SNN2N2C3C3C3C3CC3C3CHHHHHHHHH/rB:;;;s2;s1s2s3;s3s5;s2;s1;s4s5;s4s8;s9;s7;s8;s9;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30590.inp" -scrdir="/scratch/" chk=000298356-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 000298356 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 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 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| 0.001268 0.000268 0.006023 0.002879 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.298897e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 740.3811164648 146 336 146 47 47 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 21 21 21 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 0 170.17069999999995 AuxInfo=1/0/N:12,9,11,8,10,7,5,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:21SNN2N2C3C3C3C3CC3C3CHHHHHHHHH/rB:;;;s2;s1s2s3;s3s5;s2;s1;s4s5;s4s8;s9;s7;s8;s9;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.803077 0.000000 2.832204 2.264662 0.000000 5.553751 2.832703 4.672942 0.000000 4.016498 1.443788 2.300301 2.445402 0.000000 1.803384 1.388597 1.358418 4.195990 2.276347 0.000000 3.970030 2.259653 1.389773 3.827467 1.410145 2.206664 0.000000 3.342420 1.398607 3.640898 2.464188 2.463332 2.555226 3.590500 0.000000 1.905031 4.160610 2.996362 6.991013 4.990943 2.805856 4.383296 5.052500 0.000000 5.235810 2.447991 3.721921 1.345153 1.428474 3.605152 2.653468 2.793397 6.379968 0.000000 4.719431 2.384408 4.593395 1.403393 2.773040 3.737637 4.146767 1.382927 6.381904 2.342755 0.000000 2.802075 5.464638 4.526276 8.284509 6.438263 4.187738 5.909963 6.144056 1.533812 7.792874 7.518733 0.000000 4.941992 3.325961 2.163908 4.458410 2.250927 3.237241 1.086967 4.614842 5.076234 3.151997 5.016494 6.607511 0.000000 2.991504 2.137846 4.138662 3.467477 3.439638 2.853388 4.394669 1.091387 4.862803 3.884656 2.190978 5.726722 5.463790 0.000000 2.459715 4.252841 2.809911 7.011982 4.896526 2.910456 4.144860 5.266304 1.100442 6.295658 6.530867 2.207120 4.726447 5.207896 0.000000 2.459723 4.252258 2.809892 7.011025 4.895994 2.910320 4.145021 5.265450 1.100446 6.294880 6.529867 2.207121 4.726846 5.207051 1.788377 0.000000 6.177283 3.447224 4.298723 2.086139 2.184094 4.460095 3.018090 3.888856 7.148761 1.095583 3.332580 8.614770 3.140022 4.980170 6.982941 6.982290 0.000000 5.412245 3.382536 5.631263 2.119811 3.864853 4.676075 5.238231 2.148078 7.185434 3.309267 1.092558 8.202912 6.105195 2.542027 7.392032 7.390933 4.196870 0.000000 3.002636 5.704698 5.013233 8.464354 6.769096 4.524739 6.361159 6.240711 2.196383 8.071929 7.611680 1.104370 7.113344 5.722046 3.126137 2.562696 8.938537 8.219630 0.000000 3.002639 5.705138 5.013240 8.465153 6.769482 4.524829 6.361051 6.241441 2.196379 8.072538 7.612548 1.104370 7.113072 5.722828 2.562684 3.126137 8.939047 8.220630 1.792326 0.000000 3.793413 6.309790 5.051192 9.142476 7.143576 4.967532 6.435865 7.108940 2.163310 8.540382 8.468171 1.105261 6.995910 6.765028 2.550425 2.550420 9.286518 9.203974 1.786573 1.786571 0.000000 C8H9N3S 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 0 170.17069999999995 AuxInfo=1/0/N:12,9,11,8,10,7,5,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:21SNN2N2C3C3C3C3CC3C3CHHHHHHHHH/rB:;;;s2;s1s2s3;s3s5;s2;s1;s4s5;s4s8;s9;s7;s8;s9;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 2.2424854 0.4591346 0.3829716 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= 4465 NPrTT= 22433 LenC2= 4110 LenP2D= 13939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.77D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 142 142 142 142 142 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -871.645972507924 -871.617349678553 0.028622829371 -871.788271845157 -0.170922166605 -871.801650925987 -0.013379080830 -871.826467232535 -0.024816306548 -871.828026471046 -0.001559238511 -871.828142722251 -0.000116251204 -871.828154846519 -0.000012124268 -871.828159067481 -0.000004220962 -871.828272733353 -0.000113665873 -871.828272406929 0.000000326424 -871.828272765533 -0.000000358605 -871.828272933403 -0.000000167869 -871.828272951101 -0.000000017698 -871.828272951811 -0.000000000710 -871.828272951872 -0.000000000061 -871.828272951880 -0.000000000008 -871.828272952 17 8.685804157343e+02 -3.528173520939e+03 1.047383715788e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 939524096 MDV= 881857019 LenX= 881857019 LenY= 881835262 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177118. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.05D-15 1.52D-09 XBig12= 4.83D+02 1.45D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.05D-15 1.52D-09 XBig12= 2.17D+02 4.98D+00. 63 vectors produced by pass 2 Test12= 7.05D-15 1.52D-09 XBig12= 1.34D+00 1.25D-01. 63 vectors produced by pass 3 Test12= 7.05D-15 1.52D-09 XBig12= 1.45D-03 4.48D-03. 52 vectors produced by pass 4 Test12= 7.05D-15 1.52D-09 XBig12= 3.20D-07 6.82D-05. 10 vectors produced by pass 5 Test12= 7.05D-15 1.52D-09 XBig12= 2.22D-11 4.82D-07. 2 vectors produced by pass 6 Test12= 7.05D-15 1.52D-09 XBig12= 2.67D-15 7.92D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 316 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.669 8.456 128.737 -0.011 0.005 55.972 374.794 43.835 296.145 -0.051 0.017 85.992 (Enter /mnt/data/applications/G09/g09/l716.exe) PT690.200S 2018-04-19T04:48:46.000+02:00 -88.10775 -14.09348 -14.01123 -14.00936 -9.99141 -9.96770 -9.96175 -9.95948 -9.94810 -9.93916 -9.93563 -9.90522 -7.70908 -5.73264 -5.72709 -5.71817 -0.97009 -0.87795 -0.83364 -0.75674 -0.72554 -0.69827 -0.65363 -0.62092 -0.58186 -0.57243 -0.54355 -0.49268 -0.46536 -0.44643 -0.43219 -0.43158 -0.41700 -0.41295 -0.40046 -0.36000 -0.35656 -0.34522 -0.34036 -0.32650 -0.30382 -0.30002 -0.26461 -0.23809 -0.23494 -0.21546 -0.18343 -0.08920 -0.04944 -0.02121 0.00701 0.01545 0.06356 0.08142 0.09881 0.10616 0.11319 0.11961 0.12379 0.13414 0.15026 0.15808 0.16131 0.17830 0.18258 0.18542 0.19851 0.21400 0.22447 0.23258 0.25597 0.26073 0.27106 0.27439 0.27725 0.28361 0.28782 0.30612 0.31564 0.32565 0.34215 0.34672 0.35858 0.36460 0.36866 0.38163 0.40066 0.40304 0.41864 0.43289 0.44041 0.46545 0.47353 0.50392 0.54261 0.57720 0.58134 0.58299 0.59415 0.60794 0.61831 0.62085 0.65524 0.67493 0.69121 0.73647 0.76288 0.78097 0.81956 0.84985 0.88328 0.90245 0.92919 0.93718 0.95031 0.96547 0.99585 1.03973 1.05905 1.06928 1.09329 1.10741 1.13580 1.18757 1.22672 1.26112 1.29883 1.33220 1.48456 1.52943 5.11443 5.14097 5.25270 7.42449 22.32957 22.37070 22.43724 22.51009 22.57768 22.61665 22.62651 22.64889 31.42854 31.51124 31.53678 191.68244 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 S N N N C C C C C C C C H H H H H H H H H 0.217547 -0.224565 -0.049552 -0.015142 0.432648 -0.128547 -0.438241 -0.148471 -0.554050 -0.425153 -0.280108 -0.665069 0.269315 0.256725 0.283713 0.283693 0.251539 0.243249 0.230331 0.230330 0.229807 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S N N N C C C C C C C C 0.217547 -0.224565 -0.049552 -0.015142 0.432648 -0.128547 -0.168926 0.108254 0.013356 -0.173614 -0.036858 0.025399 0.00000 9.60617182e-01 -1.53999511e-01 1.42369438e-04 1.93668530e+02 8.45573097e+00 1.28737116e+02 -1.08551263e-02 5.01396238e-03 5.59715491e+01 -9.1768 -0.0002 0.0007 0.0013 2.7577 3.9506 22.5332 42.8064 97.5104 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 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 22.5289 42.7507 97.5104 122.3610 197.1009 201.4974 236.8733 278.6972 284.5870 407.3758 445.7178 475.3804 564.2422 580.2687 619.0299 641.9698 652.5435 720.7256 761.4771 775.5981 778.7184 810.4379 880.5344 908.2407 920.1816 945.3826 993.8947 1014.4067 1048.0082 1069.8151 1150.0623 1172.6529 1233.9034 1246.5434 1252.1746 1280.7311 1282.1543 1329.0968 1339.6078 1353.7838 1397.8400 1418.1668 1444.6918 1451.9185 1471.0076 1483.4497 1503.7579 1590.0945 2988.4497 3052.7556 3084.8643 3086.4606 3133.7425 3137.9770 3170.5889 3198.6882 3236.6638 4.7746 1.9216 4.2151 6.1119 6.0295 6.1749 1.0843 6.5084 3.5236 2.6778 7.0777 7.2877 9.3800 4.2562 4.9261 7.3036 6.2593 4.1319 6.3360 1.3014 1.1817 1.4259 6.0004 1.3278 1.4275 4.0182 1.8399 4.3219 1.2151 2.2422 2.1139 1.9657 1.2252 2.4625 2.6993 1.7748 1.9784 1.7724 4.2151 3.0269 1.2069 2.4995 5.4372 1.0875 1.0393 1.0485 4.9828 6.1378 1.0355 1.0597 1.0972 1.1014 1.1088 1.0916 1.0882 1.1001 1.0982 0.0014 0.0021 0.0236 0.0539 0.1380 0.1477 0.0358 0.2978 0.1681 0.2618 0.8284 0.9703 1.7595 0.8444 1.1122 1.7734 1.5703 1.2646 2.1646 0.4613 0.4222 0.5518 2.7411 0.6454 0.7122 2.1159 1.0708 2.6203 0.7863 1.5120 1.6473 1.5926 1.0990 2.2545 2.4936 1.7152 1.9162 1.8447 4.4567 3.2685 1.3894 2.9618 6.6862 1.3507 1.3250 1.3594 6.6386 9.1434 5.4484 5.8187 6.1517 6.1817 6.4153 6.3329 6.4454 6.6318 6.7783 2.2943 0.5252 1.2573 1.4040 1.2702 1.1300 0.0796 6.8634 1.7118 9.6634 1.9081 4.6086 1.7768 1.4175 13.1777 6.9166 7.5162 9.2191 6.4417 3.6862 22.6447 61.4515 26.1744 9.1633 0.5357 2.4082 36.7113 24.9842 0.2408 4.5042 1.9761 5.3124 0.6336 9.0438 18.1173 3.0487 90.5085 10.2339 107.1671 35.5032 21.3075 9.6668 5.3658 13.8847 16.1110 8.4505 11.6170 21.6570 29.1468 4.1935 23.1780 15.8753 19.0294 10.7869 7.7051 5.7504 2.4768 16 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.22 0.00 0.00 0.04 0.00 0.00 0.14 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 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