Gaussian 09 GINC-KIMIK2027 CBGUSER 000290042 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 164.14139999999998 0 1 AuxInfo=1/0/N:11,10,7,6,9,8,4,5,3,2,1/CRV:5.3,6.3,7.2,8.2/rA:21SOON2N2CCC3C3CCHHHHHHHHHH/rB:;;;s1;s2;s3;s1s2s4;s3s4s5;s6;s7;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31053.inp" -scrdir="/scratch/" chk=000290042.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 000290042 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 0 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 (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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 10 10 10 11 11 11 5 8 6 8 7 9 8 9 9 10 12 13 11 14 15 16 17 18 19 20 21 1.73 1.7886 1.4928 1.321 1.4843 1.3444 1.329 1.4362 1.3351 1.5094 1.103 1.103 1.5123 1.1028 1.1028 1.0978 1.1 1.1 1.0963 1.1 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 8 1 2 2 2 10 10 12 3 3 3 11 11 14 1 1 2 3 3 4 6 6 6 16 16 17 7 7 7 19 19 20 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 8 9 9 9 10 12 13 12 13 13 11 14 15 14 15 15 2 4 4 4 5 5 16 17 18 17 18 18 19 20 21 20 21 21 91.134 116.8714 116.7062 108.343 108.1727 102.4278 107.3289 107.369 114.1487 114.1464 110.6378 101.9322 107.9416 107.9702 113.8265 113.824 110.6661 117.1881 112.8982 129.9136 121.2025 119.3455 119.452 111.1628 111.6919 111.6903 107.7512 107.7501 106.5573 111.2914 111.4568 111.4547 108.0515 108.0497 106.3175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 8 8 8 6 6 9 9 9 7 7 9 9 8 8 1 1 2 2 2 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 8 8 6 6 6 8 8 7 7 7 9 9 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 2 4 10 12 13 1 4 11 14 15 4 5 1 2 3 5 3 4 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 -0.004 -179.9973 0.0046 179.7979 -59.6979 59.2787 -179.9803 0.0174 179.8721 -59.9678 59.7024 0.0773 -179.9434 -0.0036 179.9986 179.9798 0.0004 -179.9768 0.003 179.9483 -59.6643 59.5635 64.2866 -175.326 -56.0982 -64.3433 56.0441 175.2718 179.9526 -59.3497 59.2587 64.0079 -175.2945 -56.686 -64.0699 56.6277 175.2362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 126 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= 4095 NPrTT= 20360 LenC2= 3745 LenP2D= 12504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.17D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00465 0.00577 0.00603 0.00641 0.01403 0.01804 0.02070 0.02100 0.02427 0.02736 0.05465 0.05499 0.05523 0.05639 0.05709 0.05859 0.05861 0.05915 0.10868 0.11130 0.12923 0.13399 0.13418 0.16000 0.16000 0.16000 0.16006 0.16058 0.16636 0.21938 0.22864 0.25000 0.25000 0.25085 0.25592 0.26389 0.28817 0.29391 0.31251 0.31704 0.33348 0.33351 0.33376 0.33380 0.33626 0.33680 0.33683 0.33685 0.33902 0.34030 0.34145 0.37580 0.39158 0.54723 0.57264 0.59419 0.61493 RFO step: Lambda=-2.33973014D-05. 1 2 3 0.00270497 0.00000601 0.00000000 0.00000531 0.00000137 0.00000137 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.42574 3.47129 2.84786 2.56399 2.82509 2.59425 2.50673 2.66645 2.54938 2.87647 2.08772 2.08770 2.88044 2.08888 2.08887 2.08889 2.08425 2.08426 2.08944 2.08447 2.08448 1.55439 2.02566 2.04463 1.90839 1.85954 1.85730 1.87811 1.87820 1.97379 1.97388 1.89748 1.85012 1.89740 1.89748 1.96212 1.96215 1.89248 2.08651 1.97994 2.21673 2.09999 2.06068 2.12251 1.90650 1.93784 1.93778 1.89184 1.89182 1.89693 1.91186 1.93456 1.93451 1.89452 1.89450 1.89297 -0.00001 -3.14159 -0.00007 3.14099 -1.02169 1.02034 -3.14146 0.00022 3.14123 -1.02888 1.02806 0.00071 -3.14084 0.00012 -3.14155 3.14150 -0.00014 -3.14156 0.00008 3.14111 -1.05665 1.05576 1.08282 -3.11494 -1.00253 -1.08361 1.00180 3.11422 3.14124 -1.05182 1.05117 1.07047 -3.12259 -1.01960 -1.07107 1.01906 3.12205 0.00143 -0.00156 0.00012 -0.00109 -0.00051 -0.00032 -0.00032 -0.00065 0.00057 0.00003 -0.00008 -0.00008 -0.00003 0.00001 0.00001 -0.00003 -0.00005 -0.00005 -0.00008 -0.00004 -0.00004 0.00019 0.00078 -0.00047 -0.00018 -0.00109 0.00007 -0.00004 -0.00004 -0.00003 -0.00004 0.00007 -0.00006 0.00002 0.00002 -0.00003 -0.00003 0.00008 -0.00074 0.00050 0.00024 -0.00033 -0.00025 0.00058 0.00051 0.00000 0.00000 -0.00021 -0.00021 -0.00010 0.00040 -0.00001 -0.00001 -0.00015 -0.00015 -0.00009 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00006 0.00006 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00007 -0.00006 0.00002 0.00009 -0.00004 -0.00002 0.00004 -0.00009 0.00000 0.00007 -0.00006 0.00003 0.00009 -0.00004 -0.00003 0.00004 -0.00009 0.00633 -0.00011 -0.00054 0.00051 -0.00098 0.00172 -0.00029 -0.00216 0.00058 -0.00004 0.00001 0.00002 0.00014 0.00006 0.00006 -0.00003 -0.00043 -0.00043 -0.00007 -0.00043 -0.00043 -0.00081 -0.00127 0.00056 0.00095 -0.00158 -0.00073 0.00056 0.00056 0.00000 -0.00001 -0.00031 -0.00025 0.00071 0.00070 -0.00029 -0.00030 -0.00048 -0.00096 0.00048 0.00047 0.00135 -0.00230 0.00095 -0.00100 0.00035 0.00035 -0.00003 -0.00003 0.00036 -0.00080 0.00032 0.00032 -0.00009 -0.00009 0.00033 0.00002 -0.00001 -0.00004 0.00030 0.00020 0.00042 -0.00003 0.00000 0.00018 0.00008 0.00029 -0.00006 -0.00002 0.00004 0.00001 0.00002 -0.00002 -0.00005 -0.00001 0.00003 -0.00043 0.00049 -0.00019 -0.00065 0.00027 0.00024 -0.00023 0.00070 0.00004 -0.00039 0.00045 -0.00051 -0.00093 -0.00009 0.00057 0.00015 0.00099 0.00553 -0.00569 0.00058 -0.00143 -0.00165 -0.00069 -0.00082 -0.00188 0.00130 0.00025 -0.00022 -0.00021 -0.00007 0.00012 0.00013 0.00002 0.00006 0.00006 -0.00011 0.00009 0.00008 0.00115 0.00342 -0.00301 -0.00145 -0.00487 0.00081 -0.00043 -0.00052 -0.00024 -0.00029 0.00063 -0.00014 -0.00004 -0.00012 -0.00030 -0.00033 0.00091 -0.00239 0.00176 0.00063 -0.00233 -0.00108 0.00341 0.00370 -0.00044 -0.00043 -0.00078 -0.00077 -0.00133 0.00285 -0.00045 -0.00044 -0.00038 -0.00037 -0.00125 -0.00025 0.00016 0.00040 0.00018 0.00012 0.00036 0.00003 -0.00023 0.00009 -0.00037 0.00063 -0.00007 -0.00035 -0.00041 -0.00016 -0.00007 0.00022 0.00036 0.00008 0.00017 0.00130 -0.00098 0.00031 0.00144 -0.00084 -0.00011 0.00102 -0.00126 0.00014 0.00122 -0.00095 0.00045 0.00152 -0.00065 -0.00027 0.00080 -0.00137 0.01187 -0.00580 0.00004 -0.00092 -0.00263 0.00103 -0.00112 -0.00404 0.00188 0.00021 -0.00021 -0.00020 0.00007 0.00018 0.00019 0.00000 -0.00037 -0.00037 -0.00018 -0.00034 -0.00034 0.00034 0.00215 -0.00244 -0.00050 -0.00644 0.00008 0.00013 0.00004 -0.00024 -0.00030 0.00031 -0.00039 0.00066 0.00059 -0.00059 -0.00063 0.00042 -0.00334 0.00223 0.00111 -0.00099 -0.00338 0.00437 0.00270 -0.00009 -0.00009 -0.00081 -0.00080 -0.00097 0.00205 -0.00013 -0.00012 -0.00047 -0.00046 -0.00092 -0.00022 0.00016 0.00036 0.00048 0.00032 0.00078 0.00000 -0.00024 0.00027 -0.00029 0.00092 -0.00012 -0.00036 -0.00038 -0.00015 -0.00005 0.00020 0.00031 0.00007 0.00020 0.00086 -0.00049 0.00011 0.00078 -0.00057 0.00012 0.00079 -0.00056 0.00018 0.00083 -0.00050 -0.00006 0.00060 -0.00073 0.00030 0.00095 -0.00038 3.43761 3.46549 2.84790 2.56308 2.82246 2.59527 2.50561 2.66241 2.55127 2.87669 2.08751 2.08750 2.88051 2.08907 2.08907 2.08889 2.08388 2.08389 2.08926 2.08414 2.08414 1.55473 2.02781 2.04219 1.90789 1.85310 1.85738 1.87824 1.87824 1.97356 1.97357 1.89779 1.84973 1.89806 1.89806 1.96153 1.96152 1.89291 2.08316 1.98218 2.21784 2.09901 2.05730 2.12688 1.90920 1.93774 1.93769 1.89103 1.89102 1.89596 1.91391 1.93443 1.93439 1.89405 1.89404 1.89205 -0.00023 -3.14143 0.00029 3.14148 -1.02137 1.02112 -3.14146 -0.00002 3.14149 -1.02917 1.02898 0.00058 -3.14120 -0.00026 3.14148 3.14146 0.00007 -3.14124 0.00015 3.14131 -1.05579 1.05527 1.08294 -3.11416 -1.00310 -1.08349 1.00260 3.11365 3.14142 -1.05099 1.05067 1.07041 -3.12200 -1.02034 -1.07077 1.02001 3.12167 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001564 0.000345 0.009210 0.002707 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.670549e-05 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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 10 10 10 11 11 11 5 8 6 8 7 9 8 9 9 10 12 13 11 14 15 16 17 18 19 20 21 1.8128 1.8369 1.507 1.3568 1.495 1.3728 1.3265 1.411 1.3491 1.5222 1.1048 1.1048 1.5243 1.1054 1.1054 1.1054 1.1029 1.1029 1.1057 1.1031 1.1031 -DE/DX = 0.0014|-DE/DX = -0.0016|-DE/DX = 0.0001|-DE/DX = -0.0011|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = 0.0006|-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 = -0.0001|-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 5 6 7 8 1 2 2 2 10 10 12 3 3 3 11 11 14 1 1 2 3 3 4 6 6 6 16 16 17 7 7 7 19 19 20 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 8 9 9 9 10 12 13 12 13 13 11 14 15 14 15 15 2 4 4 4 5 5 16 17 18 17 18 18 19 20 21 20 21 21 89.06 116.0617 117.1488 109.3429 106.5437 106.4156 107.6075 107.6131 113.09 113.0948 108.7174 106.0042 108.7131 108.7174 112.421 112.423 108.4313 119.5481 113.4425 127.0094 120.3208 118.0683 121.6109 109.2345 111.0298 111.0268 108.3944 108.393 108.6863 109.5416 110.8419 110.839 108.5479 108.5468 108.4592 -DE/DX = 0.0002|-DE/DX = 0.0008|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0011|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0007|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 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 8 5 5 8 8 8 6 6 9 9 9 7 7 9 9 8 8 1 1 2 2 2 12 12 12 13 13 13 3 3 3 14 14 14 15 15 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 5 8 8 6 6 6 8 8 7 7 7 9 9 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 9 2 4 10 12 13 1 4 11 14 15 4 5 1 2 3 5 3 4 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 -0.0003 -179.9998 -0.004 179.9657 -58.5385 58.4612 -179.9925 0.0124 179.979 -58.9505 58.9038 0.0406 -179.9568 0.0069 180.0023 179.9948 -0.0079 -179.9979 0.0047 179.9726 -60.5418 60.4905 62.0412 -178.4731 -57.4408 -62.0865 57.3991 178.4314 179.9796 -60.2649 60.2274 61.3332 -178.9114 -58.419 -61.3676 58.3878 -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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.14139999999998 AuxInfo=1/0/N:11,10,7,6,9,8,4,5,3,2,1/CRV:5.3,6.3,7.2,8.2/rA:21SOON2N2CCC3C3CCHHHHHHHHHH/rB:;;;s1;s2;s3;s1s2s4;s3s4s5;s6;s7;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.665219 0.000000 3.787651 4.762107 0.000000 2.610579 2.400930 2.422969 0.000000 1.730017 3.784864 2.312811 2.393893 0.000000 4.056386 1.492775 5.254686 2.865565 4.873371 0.000000 4.865936 5.119201 1.484277 2.757244 3.647574 5.185376 0.000000 1.788584 1.321046 3.510315 1.329016 2.512860 2.399210 4.070247 0.000000 2.493205 3.543648 1.344410 1.436217 1.335069 4.267669 2.409173 2.242854 0.000000 4.975511 2.340224 6.725440 4.310717 6.096477 1.509446 6.694364 3.586991 5.664882 0.000000 6.087904 6.612926 2.327725 4.227650 4.633333 6.690332 1.512296 5.513506 3.598776 8.198040 0.000000 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2.559566 2.430784 4.085872 0.000000 2.549335 3.556207 1.372816 1.411024 1.349075 4.224151 2.447965 2.233945 0.000000 5.182370 2.425829 6.697713 4.318208 6.245732 1.522165 6.578192 3.687059 5.681787 0.000000 6.246122 6.626358 2.411403 4.266740 4.740443 6.569875 1.524265 5.565513 3.698459 8.065004 0.000000 4.433637 2.121063 4.929790 2.758429 4.956934 1.104775 4.672102 2.682381 4.118175 2.203752 6.125271 0.000000 4.433280 2.121127 4.928746 2.757593 4.956225 1.104763 4.671352 2.681914 4.117280 2.203802 6.124511 1.795650 0.000000 5.040528 4.842517 2.125369 2.693213 3.991340 4.660756 1.105390 3.966249 2.720259 6.126990 2.197851 4.432608 4.052465 0.000000 5.039961 4.842404 2.125419 2.693183 3.990777 4.661060 1.105384 3.966027 2.719994 6.127483 2.197872 4.053437 4.432331 1.793432 0.000000 6.166418 3.397475 7.234873 4.955395 7.075626 2.155805 6.895649 4.549875 6.360524 1.105394 8.318942 2.551083 2.551437 6.384879 6.385443 0.000000 5.265417 2.679442 7.117753 4.738535 6.470650 2.176783 7.104741 3.964404 6.035312 1.102939 8.598344 3.116505 2.548302 6.557024 6.798203 1.791037 0.000000 5.265195 2.678965 7.118299 4.738814 6.470801 2.176747 7.105204 3.964347 6.035657 1.102941 8.598882 2.548443 3.116503 6.798110 6.557931 1.791023 1.792327 0.000000 7.106967 7.138337 3.385928 4.887901 5.714097 6.854744 2.161803 6.213811 4.569193 8.292759 1.105683 6.349681 6.349022 2.543790 2.544038 8.402365 8.874182 8.874737 0.000000 6.441094 7.060848 2.661205 4.698159 4.848795 7.109773 2.176358 5.940999 3.966211 8.608647 1.103056 6.568048 6.807546 3.111432 2.543711 8.908961 9.203098 9.027673 1.793096 0.000000 6.441236 7.060819 2.660847 4.698040 4.848888 7.109577 2.176323 5.940978 3.966115 8.608319 1.103058 6.808168 6.567060 2.543833 3.111416 8.908642 9.026748 9.203285 1.793084 1.789966 0.000000 1.2957179 0.5426905 0.3862787 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= 135 135 135 135 135 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= 4095 NPrTT= 20360 LenC2= 3738 LenP2D= 12459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.27D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 135 135 135 135 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -891.645352367892 -891.603231825113 0.042120542780 -891.816181902570 -0.212950077457 -891.797514990063 0.018666912508 -891.882714004491 -0.085199014429 -891.892734016721 -0.010020012230 -891.893742738469 -0.001008721749 -891.894028558350 -0.000285819880 -891.894037279732 -0.000008721382 -891.894162913329 -0.000125633597 -891.894162750982 0.000000162347 -891.894163046040 -0.000000295058 -891.894163105998 -0.000000059958 -891.894163138777 -0.000000032779 -891.894163140178 -0.000000001401 -891.894163140235 -0.000000000056 -891.894163140236 -0.000000000001 -891.894163140241 -0.000000000005 -891.894163140 18 8.891234016615e+02 -3.506258806657e+03 1.022004430080e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01823153e+00 1.95823680e+00 2.25729799e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.023964815 -0.027368629 -0.000008198 -0.017555281 0.007916315 -0.000028599 0.007501876 0.000820359 0.000030761 0.007580170 0.000360519 0.000013467 0.025732680 -0.004740947 0.000011999 -0.003335698 -0.004549668 0.000010728 0.004854614 -0.006453245 -0.000022023 0.027454808 -0.004181278 0.000021097 -0.026414946 0.004411731 -0.000044192 -0.010660784 0.005718415 -0.000024277 0.008624095 0.005598872 0.000011810 0.000242132 0.002792586 -0.000688068 0.000249089 0.002739704 0.000696395 -0.000347187 0.003762729 0.000780817 -0.000348423 0.003732169 -0.000774858 -0.000884394 0.004991678 0.000002677 0.001670796 -0.000414518 -0.003320792 0.001646272 -0.000419655 0.003330359 0.001072403 0.006187404 0.000004513 -0.001563753 -0.000455127 0.003361661 -0.001553654 -0.000449413 -0.003365276 0.027454808 0.008449568 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -891.902482742288 -891.902512888449 -0.000030146161 -891.902344909917 0.000167978532 -891.902627560183 -0.000282650265 -891.902640940199 -0.000013380017 -891.902641019927 -0.000000079727 -891.902641080512 -0.000000060585 -891.902641084423 -0.000000003912 -891.902641084847 -0.000000000424 -891.902641084915 -0.000000000068 -891.902641084916 -0.000000000001 -891.902641085 11 8.886482957180e+02 -3.486825330963e+03 1.012608021470e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 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 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 -88.141497 -18.833617 -18.802361 -14.024018 -14.020407 -10.032547 -10.021570 -9.977361 -9.959804 -9.909573 -9.894739 -7.741297 -5.764384 -5.759560 -5.751154 -1.019569 -0.994046 -0.910632 -0.809013 -0.733261 -0.710882 -0.677864 -0.599581 -0.573848 -0.572267 -0.519782 -0.480425 -0.466990 -0.455009 -0.435821 -0.401114 -0.385496 -0.371482 -0.365402 -0.358420 -0.356717 -0.342955 -0.330900 -0.330033 -0.313023 -0.298583 -0.276428 -0.272530 -0.256920 -0.235847 -0.203790 -0.065748 -0.057056 -0.007602 0.010417 0.057539 0.064021 0.075080 0.088739 0.094123 0.113870 0.131340 0.148336 0.152811 0.162682 0.163796 0.174562 0.174968 0.186553 0.187032 0.205264 0.230539 0.231892 0.232823 0.256534 0.262519 0.265525 0.273329 0.278745 0.292970 0.294676 0.301163 0.321676 0.329373 0.347553 0.371957 0.393680 0.407502 0.435150 0.441164 0.459194 0.477815 0.487647 0.525539 0.530044 0.537258 0.586129 0.598224 0.611476 0.668787 0.694187 0.733710 0.764917 0.771607 0.806525 0.818584 0.843620 0.851778 0.856493 0.892114 0.916444 0.953942 0.976471 1.034407 1.051566 1.066440 1.068818 1.074883 1.078782 1.084887 1.140434 1.178918 1.247846 1.271920 1.361457 1.403230 1.690581 1.730742 5.062483 5.088939 5.125275 7.333340 22.353844 22.420931 22.475894 22.493448 22.604007 22.619939 31.466969 31.510063 41.490670 41.523526 191.574516 121.096091 29.116006 29.116099 22.045699 22.047065 15.955612 15.957327 15.959614 15.959894 15.956318 15.956364 18.394255 17.456175 17.460842 17.474338 2.493208 2.458902 2.092862 2.210602 1.736564 1.657255 2.048946 1.697202 1.829168 1.764620 1.677683 1.718515 1.764280 1.147408 1.099267 1.167299 1.730915 1.628490 1.312214 1.398332 1.413459 1.578539 1.190545 2.009466 1.289054 2.178989 2.088549 1.897879 1.988533 1.962544 2.141160 2.160780 2.397806 2.656786 2.236715 2.346406 2.183631 1.509415 1.232783 1.088846 1.206275 1.841956 1.164612 1.320776 1.024691 1.119338 1.270547 1.132495 1.391546 1.165874 1.883864 1.009822 1.954589 1.732348 1.382191 1.654157 1.084012 1.436773 1.627320 1.596549 1.561460 1.904976 1.966008 1.259724 2.124231 2.375070 1.351493 2.749076 2.559572 2.816703 2.508387 2.521329 3.008147 2.429295 2.773557 2.316741 2.329116 2.049265 2.391332 2.217820 2.275349 2.518941 2.439482 2.738745 2.446683 2.778536 2.815768 2.767387 2.862659 2.938910 3.010384 3.034466 2.828470 2.677766 2.449881 2.575802 2.609701 2.566827 2.599098 2.618772 2.883216 3.029062 2.681895 2.778222 3.795198 4.117264 5.268596 5.347537 13.831766 13.885129 13.862776 29.724205 57.397699 57.401848 57.403732 57.404707 57.382722 57.382629 80.071372 80.068468 105.844734 105.845011 495.169394 8.886482957180D+02 PT369.500S 2018-04-12T19:46:51.000+02:00 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 O O N N C C C C C C H H H H H H H H H H 0.448264 -0.176040 -0.196343 -0.135434 -0.405549 -0.239153 -0.232693 -0.177915 0.184028 -0.681553 -0.686769 0.235943 0.236003 0.223887 0.223916 0.217660 0.238696 0.238725 0.208739 0.237775 0.237812 0.00000 -10.03255 -10.02157 -9.97736 -9.95980 -9.90957 -9.89474 -7.74130 -5.76438 -5.75956 -5.75115 -1.01957 -0.99405 -0.91063 -0.80901 -0.73326 -0.71088 -0.67786 -0.59958 -0.57385 -0.57227 -0.51978 -0.48042 -0.46699 -0.45501 -0.43582 -0.40111 -0.38550 -0.37148 -0.36540 -0.35842 -0.35672 -0.34295 -0.33090 -0.33003 -0.31302 -0.29858 -0.27643 -0.27253 -0.25692 -0.23585 -0.20379 -0.06575 -0.05706 -0.00760 0.01042 0.05754 0.06402 0.07508 0.08874 0.09412 0.11387 0.13134 0.14834 0.15281 0.16268 0.16380 0.17456 0.17497 0.18655 0.18703 0.20526 0.23054 0.23189 0.23282 0.25653 0.26252 0.26552 0.27333 0.27874 0.29297 0.29468 0.30116 0.32168 0.32937 0.34755 0.37196 0.39368 0.40750 0.43515 0.44116 0.45919 0.47782 0.48765 0.52554 0.53004 0.53726 0.58613 0.59822 0.61148 0.66879 0.69419 0.73371 0.76492 0.77161 0.80653 0.81858 0.84362 0.85178 0.85649 0.89211 0.91644 0.95394 0.97647 1.03441 1.05157 1.06644 1.06882 1.07488 1.07878 1.08489 1.14043 1.17892 1.24785 1.27192 1.36146 1.40323 1.69058 1.73074 5.06248 5.08894 5.12528 7.33334 22.35384 22.42093 22.47589 22.49345 22.60401 22.61994 31.46697 31.51006 41.49067 41.52353 191.57452 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 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 -88.14150 -18.83362 -18.80236 -14.02402 -14.02041 -10.03255 -10.02157 -9.97736 -9.95980 -9.90957 -9.89474 -7.74130 -5.76438 -5.75956 -5.75115 -1.01957 -0.99405 -0.91063 -0.80901 -0.73326 -0.71088 -0.67786 -0.59958 -0.57385 -0.57227 -0.51978 -0.48042 -0.46699 -0.45501 -0.43582 -0.40111 -0.38550 -0.37148 -0.36540 -0.35842 -0.35672 -0.34295 -0.33090 -0.33003 -0.31302 -0.29858 -0.27643 -0.27253 -0.25692 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0.10298 0.06631 0.22353 -0.44336 -0.20532 -0.15362 -0.18836 -0.11837 -0.14430 -0.22995 -0.08021 0.25770 0.07281 -0.55763 0.17580 -0.32675 0.11881 -0.30845 0.25085 0.04828 -0.12846 0.17453 -0.09538 -0.29203 -0.23344 0.08394 0.08484 0.42559 0.08468 0.03257 0.51461 -0.63947 0.74917 -0.26447 -0.65609 -0.90441 -0.74908 -0.47342 -1.14549 -0.33146 1.35376 -1.05525 0.47505 0.02003 0.01978 0.12558 0.16451 0.10233 0.01838 0.00543 0.07409 0.00531 -0.01338 -0.00363 -0.02239 -0.02294 0.01388 -0.01948 -0.08106 -0.01311 -0.13687 -0.01049 -0.00725 -0.00296 0.00086 -0.00444 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74118 1.22714 0.98005 1.00575 1.12224 0.83570 1.78851 1.79442 1.80905 0.21206 0.21097 0.20900 0.57675 0.65352 0.83709 0.29226 0.44044 0.87429 1.13237 0.85932 0.95255 0.88328 1.08504 1.05726 1.28212 0.26430 0.23027 0.45151 1.13235 0.85934 0.95146 0.88462 1.09340 1.03211 1.30228 0.29686 0.20860 0.45855 1.15970 0.83041 0.87960 0.73603 0.89937 1.11009 0.93960 -0.06065 0.27235 0.34236 1.16020 0.82985 0.91007 0.91837 0.83802 0.98633 0.95804 0.20298 0.21424 0.36061 1.17448 0.81417 0.75434 0.61086 0.93657 0.64320 0.98422 0.07192 0.05247 0.19390 1.17446 0.81421 0.75260 0.60058 0.93689 0.65453 0.97706 0.07732 0.04758 0.19219 1.17448 0.81415 0.78310 0.43971 0.83379 0.87101 0.81065 0.05875 0.13175 0.23268 1.17443 0.81434 0.79640 0.17382 0.81054 0.86428 0.84426 0.03817 0.08578 0.19824 1.17421 0.81436 0.72576 0.68793 0.85627 0.92763 0.94088 0.11143 0.20273 0.23064 1.17421 0.81434 0.72592 0.68668 0.86003 0.92202 0.93911 0.11641 0.19793 0.23786 0.51268 0.25310 0.51267 0.25308 0.51426 0.26508 0.51426 0.26508 0.50612 0.27793 0.50791 0.25572 0.50791 0.25572 0.50701 0.28625 0.50814 0.25659 0.50813 0.25659 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 O O N N C C C C C C H H H H H H H H H H 0.389567 -0.198015 -0.219585 -0.108848 -0.378697 -0.236128 -0.227418 -0.150070 0.199751 -0.671825 -0.674528 0.234227 0.234249 0.220668 0.220664 0.215958 0.236366 0.236376 0.206741 0.235268 0.235277 0.00000 -9.96101392e-01 2.05349971e+00 -5.53833812e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5318 5.2195 -0.0014 5.8011 -67.0248 -73.5282 -72.0677 3.7446 0.0110 0.0028 3.8488 -2.6546 -1.1941 3.7446 0.0110 0.0028 -1.0513 54.4463 0.0610 -8.2586 52.6671 0.0114 4.9478 13.8237 0.0093 0.0423 -2417.2073 -1091.5393 -98.7962 -39.7265 -1.3368 -15.5789 -0.0656 -1.4024 -0.0927 -577.4025 -425.6863 -203.5295 -0.0381 -0.4447 -14.1688 0 -891.9026411 4.092E-9 5.486E-4 2.8614665,-1.9736532,-0.8878133,2.7839981,0.0082023,0.0020775 C01 [X(C6H10N2O2S1)] -0.9961014 2.0534997 -0.0005538 @ -0.002077062 0.001545152 -0.000009182 0.001327640 -0.000491835 -0.000007649 0.000004013 0.000236177 0.000005687 0.000405852 -0.000088672 -0.000010225 0.002179520 -0.000695004 0.000002222 -0.000164161 0.000005715 0.000014140 -0.000308314 -0.000570727 -0.000013111 -0.000047820 -0.001025631 0.000011836 -0.001235058 0.000945941 0.000008755 0.000451522 0.000340532 0.000000302 -0.000407243 0.000306834 -0.000000777 -0.000080747 -0.000085702 -0.000015058 -0.000081748 -0.000086932 0.000009253 0.000066560 -0.000037301 -0.000068433 0.000066462 -0.000038537 0.000072701 -0.000335271 -0.000087104 -0.000002284 -0.000055001 -0.000003286 0.000089619 -0.000054338 -0.000001891 -0.000089677 0.000255316 -0.000111543 0.000001737 0.000045112 -0.000028633 -0.000088512 0.000044766 -0.000027552 0.000088655 164.14139999999998 AuxInfo=1/0/N:11,10,7,6,9,8,4,5,3,2,1/CRV:5.3,6.3,7.2,8.2/rA:21SOON2N2CCC3C3CCHHHHHHHHHH/rB:;;;s1;s2;s3;s1s2s4;s3s4s5;s6;s7;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000290042 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H10N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.14139999999998 0 1 AuxInfo=1/0/N:11,10,7,6,9,8,4,5,3,2,1/CRV:5.3,6.3,7.2,8.2/rA:21SOON2N2CCC3C3CCHHHHHHHHHH/rB:;;;s1;s2;s3;s1s2s4;s3s4s5;s6;s7;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31418.inp" -scrdir="/scratch/" chk=000290042-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 000290042 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 0 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 (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| 0.002143 0.000537 0.018347 0.005582 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.810139e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 693.6663662720 138 316 138 46 46 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 0 164.14139999999998 AuxInfo=1/0/N:11,10,7,6,9,8,4,5,3,2,1/CRV:5.3,6.3,7.2,8.2/rA:21SOON2N2CCC3C3CCHHHHHHHHHH/rB:;;;s1;s2;s3;s1s2s4;s3s4s5;s6;s7;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.770103 0.000000 3.873445 4.778114 0.000000 2.659453 2.401523 2.414837 0.000000 1.812824 3.884543 2.333983 2.409669 0.000000 4.155431 1.507024 5.185567 2.832737 4.925658 0.000000 4.960287 5.106629 1.494973 2.769595 3.686262 5.071218 0.000000 1.836930 1.356807 3.522272 1.326503 2.559567 2.430784 4.085871 0.000000 2.549334 3.556206 1.372816 1.411023 1.349075 4.224151 2.447965 2.233944 0.000000 5.182371 2.425830 6.697713 4.318207 6.245732 1.522164 6.578192 3.687059 5.681786 0.000000 6.246122 6.626358 2.411403 4.266740 4.740443 6.569875 1.524265 5.565513 3.698460 8.065004 0.000000 4.433638 2.121063 4.929790 2.758429 4.956934 1.104775 4.672102 2.682381 4.118175 2.203751 6.125271 0.000000 4.433280 2.121128 4.928745 2.757592 4.956225 1.104763 4.671352 2.681913 4.117280 2.203802 6.124510 1.795650 0.000000 5.040528 4.842517 2.125369 2.693212 3.991340 4.660756 1.105390 3.966249 2.720259 6.126990 2.197850 4.432608 4.052465 0.000000 5.039961 4.842404 2.125419 2.693183 3.990777 4.661060 1.105384 3.966026 2.719994 6.127483 2.197872 4.053437 4.432331 1.793432 0.000000 6.166418 3.397475 7.234873 4.955394 7.075627 2.155804 6.895649 4.549875 6.360524 1.105394 8.318941 2.551082 2.551437 6.384879 6.385443 0.000000 5.265417 2.679443 7.117753 4.738535 6.470651 2.176783 7.104741 3.964404 6.035312 1.102940 8.598344 3.116505 2.548303 6.557025 6.798203 1.791037 0.000000 5.265196 2.678966 7.118300 4.738814 6.470802 2.176747 7.105204 3.964347 6.035657 1.102942 8.598882 2.548443 3.116503 6.798110 6.557932 1.791024 1.792327 0.000000 7.106967 7.138337 3.385928 4.887902 5.714098 6.854744 2.161804 6.213811 4.569194 8.292759 1.105684 6.349681 6.349022 2.543790 2.544038 8.402365 8.874183 8.874737 0.000000 6.441094 7.060848 2.661205 4.698159 4.848795 7.109773 2.176358 5.940998 3.966211 8.608647 1.103056 6.568049 6.807546 3.111431 2.543711 8.908961 9.203098 9.027673 1.793096 0.000000 6.441236 7.060820 2.660847 4.698040 4.848889 7.109578 2.176324 5.940978 3.966116 8.608319 1.103059 6.808169 6.567060 2.543833 3.111417 8.908642 9.026749 9.203286 1.793085 1.789966 0.000000 C6H10N2O2S 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 0 164.14139999999998 AuxInfo=1/0/N:11,10,7,6,9,8,4,5,3,2,1/CRV:5.3,6.3,7.2,8.2/rA:21SOON2N2CCC3C3CCHHHHHHHHHH/rB:;;;s1;s2;s3;s1s2s4;s3s4s5;s6;s7;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 1.2957177 0.5426905 0.3862788 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= 4095 NPrTT= 20360 LenC2= 3738 LenP2D= 12459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.27D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 135 135 135 135 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -891.652199854450 -891.556847917250 0.095351937200 -891.804140811100 -0.247292893850 -891.781835429279 0.022305381820 -891.878673125070 -0.096837695790 -891.900568885589 -0.021895760519 -891.902026362064 -0.001457476475 -891.902560756155 -0.000534394091 -891.902575715669 -0.000014959514 -891.902641682410 -0.000065966741 -891.902641775776 -0.000000093366 -891.902641756528 0.000000019248 -891.902641846994 -0.000000090466 -891.902641863400 -0.000000016406 -891.902641864805 -0.000000001405 -891.902641864999 -0.000000000194 -891.902641865010 -0.000000000011 -891.902641865013 -0.000000000003 -891.902641865 18 8.886483124649e+02 -3.486825353673e+03 1.012608033071e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 939524096 MDV= 893448053 LenX= 893448053 LenY= 893428568 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= 9591 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347530. 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= 9591 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= 6.41D-15 1.52D-09 XBig12= 2.32D+02 1.02D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.41D-15 1.52D-09 XBig12= 1.83D+02 3.46D+00. 63 vectors produced by pass 2 Test12= 6.41D-15 1.52D-09 XBig12= 8.82D-01 1.96D-01. 63 vectors produced by pass 3 Test12= 6.41D-15 1.52D-09 XBig12= 9.21D-04 4.45D-03. 41 vectors produced by pass 4 Test12= 6.41D-15 1.52D-09 XBig12= 1.34D-07 4.03D-05. 10 vectors produced by pass 5 Test12= 6.41D-15 1.52D-09 XBig12= 1.26D-11 5.43D-07. 2 vectors produced by pass 6 Test12= 6.41D-15 1.52D-09 XBig12= 1.92D-15 6.16D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 305 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.007 2.016 117.842 0.005 0.000 60.062 229.878 5.962 240.021 0.025 0.002 93.210 (Enter /mnt/data/applications/G09/g09/l716.exe) PT591.700S 2018-04-12T19:49:34.000+02:00 -88.14149 -18.83362 -18.80236 -14.02402 -14.02041 -10.03255 -10.02157 -9.97736 -9.95981 -9.90957 -9.89474 -7.74129 -5.76438 -5.75956 -5.75115 -1.01957 -0.99405 -0.91063 -0.80901 -0.73326 -0.71088 -0.67786 -0.59958 -0.57385 -0.57227 -0.51978 -0.48043 -0.46699 -0.45501 -0.43582 -0.40111 -0.38550 -0.37148 -0.36540 -0.35842 -0.35672 -0.34296 -0.33090 -0.33003 -0.31302 -0.29858 -0.27643 -0.27253 -0.25692 -0.23585 -0.20379 -0.06575 -0.05706 -0.00760 0.01042 0.05754 0.06402 0.07507 0.08875 0.09413 0.11386 0.13134 0.14834 0.15281 0.16268 0.16379 0.17456 0.17497 0.18655 0.18703 0.20527 0.23054 0.23189 0.23283 0.25653 0.26253 0.26552 0.27333 0.27875 0.29298 0.29465 0.30116 0.32167 0.32938 0.34755 0.37197 0.39367 0.40750 0.43514 0.44118 0.45919 0.47782 0.48764 0.52554 0.53004 0.53727 0.58613 0.59822 0.61145 0.66881 0.69419 0.73370 0.76493 0.77161 0.80653 0.81857 0.84363 0.85178 0.85649 0.89211 0.91645 0.95394 0.97647 1.03439 1.05157 1.06644 1.06882 1.07488 1.07878 1.08488 1.14042 1.17889 1.24785 1.27191 1.36143 1.40321 1.69059 1.73075 5.06248 5.08895 5.12526 7.33335 22.35384 22.42093 22.47590 22.49344 22.60401 22.61993 31.46697 31.51006 41.49067 41.52353 191.57452 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 O O N N C C C C C C H H H H H H H H H H 0.389576 -0.198038 -0.219573 -0.108847 -0.378673 -0.236036 -0.227465 -0.150091 0.199726 -0.671795 -0.674564 0.234209 0.234232 0.220676 0.220673 0.215952 0.236359 0.236370 0.206748 0.235276 0.235285 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O O N N C C C C C C 0.389576 -0.198038 -0.219573 -0.108847 -0.378673 0.232405 0.213884 -0.150091 0.199726 0.016886 0.002745 0.00000 8.89156648e-01 -2.10201203e+00 4.84520181e-04 1.36006881e+02 2.01569755e+00 1.17841927e+02 5.42271007e-03 -2.00841655e-04 6.00617582e+01 -5.3166 -0.0027 0.0010 0.0020 7.7360 9.7352 49.4481 56.2125 61.2925 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 49.4357 56.1925 61.2718 84.2022 100.2644 167.6052 220.5596 234.9357 241.6432 255.0186 293.5371 315.4274 357.9325 419.7141 562.5233 566.4962 632.9561 656.2329 682.7669 736.7719 802.8368 805.5651 814.1676 848.0745 977.7984 1012.6860 1034.0749 1111.1830 1115.1287 1132.0240 1132.6250 1156.9699 1250.2456 1252.1408 1261.4883 1340.7965 1349.4282 1397.9652 1401.6072 1441.9626 1459.0057 1461.1196 1469.2578 1474.2248 1482.0591 1488.8234 1508.0285 2996.1174 2998.7199 3003.1045 3013.4281 3063.9210 3076.6210 3093.3273 3095.2618 3111.3354 3114.3074 2.1323 1.7866 4.7731 3.5019 2.8291 4.2026 2.9947 1.4317 1.5469 4.4374 3.2631 4.9426 5.1885 5.7661 11.8726 12.5730 7.2175 8.4460 12.3973 10.1834 1.0949 1.0916 4.1031 4.3405 4.3967 2.1792 3.3933 2.2888 2.3333 1.4280 1.4306 8.3183 1.1409 1.1430 10.0597 1.5345 1.4120 1.2643 1.2559 3.9125 1.0398 1.0394 1.1366 1.0848 1.1506 1.1039 4.1123 1.0370 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