Gaussian 09 GINC-KIMIK2035 CBGUSER 000256761 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 164.20759999999996 0 1 AuxInfo=1/0/N:7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:22SSNNCCCCCCHHHHHHHHHHHH/rB:;;;s1s3;s2s4s5;s3;s4;s1s7;s2s8;s5;s6;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25701.inp" -scrdir="/scratch/" chk=000256761.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 000256761 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 32 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 5 9 6 10 5 7 13 6 8 14 6 11 12 9 15 16 10 17 18 19 20 21 22 1.8764 1.8235 1.8394 1.8228 1.4692 1.4914 1.0272 1.4839 1.497 1.0274 1.5267 1.1199 1.1185 1.533 1.1097 1.1153 1.5238 1.1123 1.1152 1.1032 1.1026 1.1059 1.1029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A37 A38 A39 A40 A41 A42 A43 A44 5 6 5 5 7 6 6 8 1 1 1 3 3 6 2 2 2 4 4 5 3 3 3 9 9 15 4 4 4 10 10 17 1 1 1 7 7 19 2 2 2 8 8 21 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 10 7 13 13 8 14 14 3 6 11 6 11 11 4 5 12 5 12 12 9 15 16 15 16 16 10 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 94.5489 95.5468 109.4908 112.071 110.3107 111.9383 110.9876 110.5994 106.1111 106.418 107.498 114.0928 110.0496 112.207 105.894 108.5107 108.0034 108.2388 114.0448 111.8596 110.7016 109.4494 107.8282 111.813 110.447 106.4362 108.6461 112.9378 106.4285 110.6943 110.9705 107.0937 105.0481 109.3343 109.6715 112.3852 112.7677 107.5857 104.7905 109.4732 109.4661 112.1323 112.9484 107.9608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 9 9 9 5 5 5 10 10 10 6 6 6 7 7 7 13 13 13 5 5 5 13 13 13 8 8 8 14 14 14 6 6 6 14 14 14 1 1 1 3 3 3 11 11 11 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 9 9 9 6 6 6 10 10 10 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 6 11 7 19 20 4 5 12 8 21 22 1 6 11 1 6 11 9 15 16 9 15 16 2 5 12 2 5 12 10 17 18 10 17 18 2 4 12 2 4 12 2 4 12 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 -12.769 -134.6445 104.9557 -9.3738 -130.188 112.0716 2.784 118.7926 -119.7632 18.0288 -102.4128 139.4306 32.2508 149.0865 -83.7618 -90.49 26.3458 153.4974 -41.9627 -165.6536 78.9565 81.8186 -41.8723 -157.2622 -24.1873 -140.3803 94.4287 -148.2956 95.5114 -29.6796 39.4388 -83.776 158.9956 163.7639 40.5491 -76.6793 179.8038 -65.7143 60.7584 63.1457 177.6276 -55.8997 -62.8828 51.5991 178.0718 29.9474 148.7312 -89.4505 152.2681 -88.9481 32.8702 -89.4062 29.3776 151.1959 -34.3496 84.31 -153.4333 90.2026 -151.1379 -28.8811 -151.0283 -32.3688 89.8879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 20344 LenC2= 4003 LenP2D= 13215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.46D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00290 0.00414 0.00476 0.00595 0.00797 0.01404 0.02425 0.03390 0.03532 0.04015 0.04498 0.04588 0.04913 0.05275 0.05565 0.05764 0.06002 0.06176 0.06334 0.07917 0.08334 0.08528 0.08584 0.08782 0.08998 0.09961 0.10266 0.10770 0.10863 0.11829 0.11902 0.13480 0.15477 0.15825 0.19032 0.19488 0.20194 0.20694 0.21249 0.22424 0.24082 0.27405 0.28770 0.30291 0.31589 0.31762 0.31797 0.31993 0.32121 0.32185 0.32365 0.32658 0.32969 0.33146 0.33342 0.33416 0.33597 0.35687 0.43211 0.43339 RFO step: Lambda=-1.58658590D-07. 1 2 0.00100840 0.00000074 0.00000684 0.00000682 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A37 A38 A39 A40 A41 A42 A43 A44 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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3.85414 3.57227 3.65491 3.59784 2.71816 2.79031 1.94771 2.76492 2.78417 1.94050 2.87780 2.07683 2.10944 2.95463 2.08588 2.08702 2.91075 2.10956 2.08870 2.08231 2.08445 2.07871 2.08099 1.55780 1.59333 1.92465 1.95685 1.95593 1.96280 1.98599 2.03660 1.83769 1.90692 1.79959 1.98530 1.97301 1.94716 1.81510 1.93645 1.84030 1.95292 1.99916 1.91427 1.89388 1.92290 1.89742 1.94870 1.90684 1.89345 1.83373 1.98493 1.91035 1.90603 1.93779 1.89121 1.84545 1.89109 1.91332 1.94753 1.94805 1.91623 1.82584 1.89590 1.88752 1.94722 1.96524 1.93667 -0.20074 -2.33935 1.87112 -0.25658 -2.34655 1.84567 0.14378 2.24623 -1.96567 0.32671 -1.75477 2.42501 0.64427 2.73161 -1.30751 -1.54827 0.53907 2.78313 -0.89790 -3.03623 1.17422 1.29517 -0.84316 -2.91590 -0.63382 -2.72514 1.36546 -2.99890 1.19297 -0.99963 0.92312 -1.16032 3.00505 -3.01900 1.18075 -0.93707 -2.98665 -0.96803 1.27045 1.24893 -3.01564 -0.77715 -1.00826 1.01037 -3.03434 0.67678 2.72925 -1.40264 2.79938 -1.43134 0.71995 -1.38937 0.66309 2.81438 -0.71890 1.32764 -2.76450 1.41648 -2.82017 -0.62913 -2.78239 -0.73585 1.45519 0.00003 0.00001 0.00009 -0.00007 0.00000 -0.00008 -0.00001 0.00003 0.00002 0.00005 0.00002 0.00001 0.00001 0.00012 0.00000 -0.00002 0.00007 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00032 -0.00002 0.00017 -0.00024 -0.00011 -0.00010 -0.00001 0.00012 -0.00001 -0.00001 0.00009 0.00000 -0.00003 0.00022 0.00001 -0.00006 -0.00002 -0.00006 0.00003 0.00004 -0.00002 -0.00003 0.00007 0.00001 -0.00009 -0.00003 -0.00001 0.00007 0.00013 -0.00023 -0.00035 0.00006 -0.00008 0.00021 -0.00007 0.00008 -0.00016 0.00012 -0.00007 0.00014 0.00005 -0.00007 -0.00016 -0.00002 0.00001 0.00011 -0.00017 0.00000 0.00007 0.00005 0.00011 0.00003 0.00001 -0.00036 0.00013 0.00004 0.00009 0.00007 -0.00015 -0.00003 -0.00002 0.00008 0.00023 0.00011 0.00009 -0.00035 -0.00012 -0.00049 -0.00040 -0.00028 0.00050 0.00060 0.00053 -0.00087 -0.00078 -0.00092 0.00059 0.00033 0.00028 0.00038 0.00028 0.00006 0.00031 0.00021 -0.00001 0.00007 0.00029 0.00013 0.00009 0.00031 0.00015 0.00101 0.00100 0.00122 0.00162 0.00161 0.00183 -0.00064 -0.00074 -0.00102 -0.00121 -0.00131 -0.00158 0.00005 0.00019 0.00002 0.00008 0.00021 0.00005 0.00017 0.00030 0.00014 -0.00044 -0.00039 -0.00054 -0.00055 -0.00049 -0.00064 -0.00057 -0.00051 -0.00067 -0.00017 0.00019 -0.00018 -0.00001 0.00035 -0.00002 -0.00006 0.00030 -0.00007 0.00038 0.00000 0.00041 -0.00040 -0.00001 -0.00023 -0.00003 0.00008 0.00009 0.00013 0.00001 0.00003 0.00004 0.00042 0.00000 -0.00002 0.00029 -0.00001 -0.00005 -0.00004 0.00000 0.00007 -0.00004 -0.00004 -0.00002 0.00022 0.00037 -0.00009 0.00011 0.00004 0.00018 -0.00004 -0.00021 -0.00026 0.00017 0.00014 0.00013 0.00010 -0.00006 -0.00040 0.00006 0.00011 0.00015 -0.00007 0.00031 -0.00015 -0.00002 -0.00025 0.00018 0.00000 -0.00020 0.00003 -0.00001 0.00015 0.00004 0.00006 0.00009 -0.00002 -0.00014 -0.00013 0.00014 0.00008 0.00001 0.00010 -0.00010 0.00002 -0.00010 0.00015 0.00009 0.00017 -0.00001 0.00007 -0.00015 -0.00074 -0.00064 -0.00073 0.00054 0.00060 0.00065 -0.00010 -0.00029 0.00017 -0.00043 -0.00062 -0.00016 0.00015 0.00002 -0.00028 0.00073 0.00061 0.00031 0.00079 0.00076 0.00042 0.00036 0.00034 -0.00001 -0.00047 -0.00034 -0.00028 -0.00009 0.00004 0.00010 -0.00026 -0.00013 0.00017 -0.00017 -0.00004 0.00026 -0.00063 -0.00050 -0.00019 -0.00008 -0.00001 -0.00003 0.00024 0.00031 0.00029 0.00028 0.00035 0.00033 -0.00023 -0.00021 -0.00041 -0.00047 -0.00046 -0.00065 -0.00034 -0.00033 -0.00052 0.00006 -0.00003 0.00059 -0.00065 -0.00012 -0.00033 -0.00004 0.00020 0.00007 0.00012 0.00010 0.00003 0.00001 0.00064 0.00000 -0.00008 0.00027 -0.00007 -0.00002 0.00000 -0.00002 0.00004 0.00003 -0.00003 -0.00006 0.00019 0.00037 -0.00002 0.00027 -0.00019 -0.00018 0.00002 -0.00029 -0.00005 0.00010 0.00022 -0.00003 0.00025 -0.00014 -0.00026 0.00010 0.00004 0.00000 -0.00009 0.00032 -0.00004 -0.00019 -0.00025 0.00025 0.00007 -0.00009 0.00006 -0.00001 -0.00022 0.00018 0.00010 0.00018 0.00006 -0.00029 -0.00016 0.00012 0.00019 0.00024 0.00021 -0.00002 -0.00034 -0.00022 -0.00034 -0.00031 -0.00011 0.00048 0.00067 0.00038 -0.00162 -0.00142 -0.00166 0.00113 0.00093 0.00093 0.00028 -0.00001 0.00023 -0.00011 -0.00041 -0.00017 0.00022 0.00031 -0.00015 0.00083 0.00092 0.00046 0.00179 0.00176 0.00164 0.00198 0.00195 0.00183 -0.00110 -0.00108 -0.00129 -0.00129 -0.00127 -0.00148 -0.00022 0.00006 0.00019 -0.00010 0.00018 0.00031 -0.00046 -0.00018 -0.00006 -0.00053 -0.00040 -0.00057 -0.00031 -0.00018 -0.00035 -0.00029 -0.00016 -0.00033 -0.00041 -0.00003 -0.00060 -0.00048 -0.00010 -0.00067 -0.00041 -0.00002 -0.00059 3.85420 3.57224 3.65550 3.59719 2.71804 2.78999 1.94767 2.76512 2.78424 1.94062 2.87790 2.07686 2.10945 2.95526 2.08588 2.08694 2.91102 2.10949 2.08868 2.08231 2.08444 2.07875 2.08102 1.55777 1.59327 1.92483 1.95722 1.95591 1.96307 1.98579 2.03641 1.83771 1.90663 1.79954 1.98539 1.97323 1.94713 1.81534 1.93631 1.84004 1.95303 1.99919 1.91426 1.89380 1.92322 1.89738 1.94850 1.90659 1.89370 1.83380 1.98484 1.91041 1.90602 1.93757 1.89139 1.84556 1.89128 1.91337 1.94724 1.94788 1.91635 1.82603 1.89614 1.88773 1.94721 1.96490 1.93645 -0.20108 -2.33966 1.87101 -0.25610 -2.34588 1.84605 0.14216 2.24480 -1.96732 0.32783 -1.75384 2.42595 0.64455 2.73160 -1.30728 -1.54838 0.53866 2.78297 -0.89768 -3.03592 1.17406 1.29599 -0.84224 -2.91545 -0.63203 -2.72338 1.36710 -2.99692 1.19492 -0.99779 0.92202 -1.16140 3.00376 -3.02029 1.17948 -0.93855 -2.98687 -0.96797 1.27064 1.24883 -3.01546 -0.77685 -1.00872 1.01018 -3.03440 0.67626 2.72885 -1.40321 2.79907 -1.43152 0.71960 -1.38967 0.66293 2.81405 -0.71930 1.32761 -2.76510 1.41600 -2.82027 -0.62980 -2.78279 -0.73588 1.45460 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000022 0.005402 0.001008 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.892089e-07 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 R23 1 1 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 5 9 6 10 5 7 13 6 8 14 6 11 12 9 15 16 10 17 18 19 20 21 22 2.0395 1.8904 1.9341 1.9039 1.4384 1.4766 1.0307 1.4631 1.4733 1.0269 1.5229 1.099 1.1163 1.5635 1.1038 1.1044 1.5403 1.1163 1.1053 1.1019 1.103 1.1 1.1012 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A37 A38 A39 A40 A41 A42 A43 A44 5 6 5 5 7 6 6 8 1 1 1 3 3 6 2 2 2 4 4 5 3 3 3 9 9 15 4 4 4 10 10 17 1 1 1 7 7 19 2 2 2 8 8 21 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 10 7 13 13 8 14 14 3 6 11 6 11 11 4 5 12 5 12 12 9 15 16 15 16 16 10 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 89.2555 91.2913 110.2741 112.1195 112.0665 112.4601 113.7887 116.6885 105.2919 109.2586 103.1091 113.7491 113.0453 111.5641 103.9975 110.9505 105.4414 111.8943 114.5432 109.6795 108.5116 110.1741 108.7141 111.6521 109.254 108.4867 105.065 113.7283 109.4552 109.2077 111.0274 108.3585 105.7367 108.3516 109.625 111.5852 111.6148 109.7917 104.6129 108.6271 108.1472 111.5677 112.6 110.963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 9 9 9 5 5 5 10 10 10 6 6 6 7 7 7 13 13 13 5 5 5 13 13 13 8 8 8 14 14 14 6 6 6 14 14 14 1 1 1 3 3 3 11 11 11 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 5 5 9 9 9 6 6 6 10 10 10 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 3 6 11 7 19 20 4 5 12 8 21 22 1 6 11 1 6 11 9 15 16 9 15 16 2 5 12 2 5 12 10 17 18 10 17 18 2 4 12 2 4 12 2 4 12 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 -11.5014 -134.0348 107.2073 -14.7011 -134.4475 105.7489 8.238 128.6993 -112.6245 18.7189 -100.5408 138.9431 36.9142 156.5097 -74.9148 -88.7092 30.8864 159.4619 -51.4459 -173.9631 67.2776 74.2075 -48.3097 -167.069 -36.3152 -156.1388 78.2348 -171.8244 68.3521 -57.2743 52.8908 -66.4812 172.1765 -172.9758 67.6522 -53.69 -171.1227 -55.4643 72.7912 71.5584 -172.7832 -44.5277 -57.7688 57.8897 -173.8549 38.7769 156.3744 -80.3655 160.3926 -82.0099 41.2502 -79.6053 37.9922 161.2523 -41.1897 76.068 -158.3944 81.1584 -161.5839 -36.0463 -159.419 -42.1613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.20759999999996 AuxInfo=1/0/N:7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:22SSNNCCCCCCHHHHHHHHHHHH/rB:;;;s1s3;s2s4s5;s3;s4;s1s7;s2s8;s5;s6;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.419930 0.000000 2.685013 3.173946 0.000000 3.081743 2.660884 3.778185 0.000000 1.876404 2.738116 1.469155 2.439438 0.000000 2.733327 1.839391 2.514051 1.483901 1.526700 0.000000 2.669632 4.644764 1.491364 4.809537 2.417580 3.740198 0.000000 4.573051 2.657626 4.865073 1.497050 3.672664 2.470434 6.075376 0.000000 1.823524 5.287504 2.488109 4.689123 2.718249 3.899378 1.533008 6.123862 0.000000 5.173809 1.822841 4.663210 2.453956 3.764195 2.711879 6.027947 1.523819 6.449075 0.000000 2.457398 2.981550 2.130915 2.659945 1.119923 2.208502 2.878844 3.732162 3.317578 3.671502 0.000000 2.934302 2.430292 2.789558 2.192191 2.203094 1.118549 3.916535 3.071752 3.909125 3.451850 3.147127 0.000000 3.135280 3.138759 1.027233 4.001583 2.085133 2.571585 2.083964 4.990525 2.881439 4.796415 2.969694 2.452541 0.000000 2.978408 3.533609 4.271984 1.027442 2.952539 2.085602 5.123386 2.092635 4.696888 3.343435 3.339491 2.363519 4.409703 0.000000 3.636603 5.247214 2.134895 5.734146 3.368769 4.526664 1.109716 6.940778 2.201329 6.796890 3.893609 4.529453 2.332115 6.037189 0.000000 3.145819 5.033619 2.118147 5.188443 2.806864 4.283719 1.115296 6.413974 2.188282 6.271909 2.827195 4.692983 2.955586 5.598666 1.782062 0.000000 5.128525 3.142730 5.462118 2.185443 4.373637 2.968665 6.697617 1.112257 6.659191 2.181060 4.639411 3.192992 5.396275 2.393829 7.485546 7.173462 0.000000 5.053397 3.620217 5.656448 2.104588 4.345611 3.374911 6.757573 1.115241 6.718628 2.186823 4.190176 4.054959 5.911013 2.514204 7.701565 6.973511 1.791673 0.000000 2.423711 6.221413 3.401706 5.436281 3.543970 4.824498 2.203479 6.900268 1.103205 7.269859 3.895863 4.929488 3.918886 5.401842 2.767481 2.400693 7.500613 7.374325 0.000000 2.427860 5.711198 3.022791 5.161255 3.395301 4.289316 2.207713 6.570933 1.102566 6.964882 4.195217 4.002430 3.049780 5.034322 2.441753 3.083328 6.946235 7.249761 1.779806 0.000000 5.432793 2.426927 4.899678 2.936930 3.979518 3.297466 6.173239 2.194306 6.681038 1.105947 3.566563 4.225938 5.231818 3.891820 6.996497 6.219260 3.073204 2.409482 7.391853 7.340835 0.000000 6.184203 2.424680 5.527367 3.396692 4.760751 3.596325 6.950912 2.202039 7.419641 1.102901 4.732887 4.137556 5.529354 4.169854 7.639589 7.239156 2.402375 2.765552 8.286470 7.862510 1.786551 0.000000 2.1701853 0.6136462 0.5003126 -9.94857 -9.93642 -9.93403 -9.92418 -9.91775 -7.67174 -7.66104 -5.69528 -5.68988 -5.68420 -5.68000 -5.67920 -5.66991 -0.86445 -0.84373 -0.72100 -0.71087 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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 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 -88.06802 -88.05739 -13.99730 -13.99724 -9.96046 -9.94857 -9.93642 -9.93403 -9.92418 -9.91775 -7.67174 -7.66104 -5.69528 -5.68988 -5.68420 -5.68000 -5.67920 -5.66991 -0.86445 -0.84373 -0.72100 -0.71087 -0.70559 -0.64751 -0.56328 -0.55375 -0.53339 -0.51700 -0.46995 -0.45317 -0.42712 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7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74102 1.22739 0.97713 1.00896 1.06710 0.84739 1.78931 1.79675 1.81098 0.21250 0.21165 0.20913 0.58211 0.67216 0.85861 0.33813 0.55869 0.89826 0.74102 1.22738 0.97720 1.00857 1.07378 0.83850 1.79155 1.79599 1.80955 0.21205 0.21163 0.20908 0.61220 0.66490 0.84404 0.37600 0.52239 0.82939 1.15943 0.83089 0.84279 0.75351 0.90996 1.08127 1.03570 0.11051 0.31326 0.19941 1.15945 0.83089 0.84068 0.76849 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-465.5599 -388.5788 -139.8351 -3.2523 11.3890 41.2253 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.20759999999996 AuxInfo=1/0/N:7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:22SSNNCCCCCCHHHHHHHHHHHH/rB:;;;s1s3;s2s4s5;s3;s4;s1s7;s2s8;s5;s6;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.709266 0.000000 2.788555 3.360971 0.000000 3.178115 2.692665 3.759454 0.000000 2.039526 2.857646 1.438388 2.474188 0.000000 2.920213 1.934095 2.480407 1.463133 1.522864 0.000000 2.760671 4.790812 1.476571 4.810755 2.391887 3.738121 0.000000 4.640464 2.734418 4.901509 1.473317 3.754676 2.441007 6.111998 0.000000 1.890364 5.498722 2.467962 4.734304 2.762779 3.969133 1.563521 6.148648 0.000000 5.344749 1.903894 4.884241 2.392252 3.922839 2.744359 6.211176 1.540301 6.617118 0.000000 2.526706 3.032112 2.124717 2.743232 1.099011 2.181103 2.806727 3.948117 3.323001 3.895900 0.000000 3.197957 2.477184 2.646855 2.177991 2.170276 1.116267 3.886780 2.918830 3.991861 3.395354 3.096465 0.000000 3.207442 3.426660 1.030685 3.941404 2.061002 2.553985 2.094292 4.950443 2.812512 5.016403 2.972475 2.276053 0.000000 2.782307 3.659973 4.092666 1.026869 2.806950 2.099354 4.923372 2.141059 4.513250 3.348785 3.178326 2.522433 4.240861 0.000000 3.748026 5.423222 2.126693 5.747415 3.350159 4.549989 1.103802 6.979424 2.221830 7.007047 3.812877 4.523096 2.388928 5.884399 0.000000 3.109451 5.059291 2.108646 5.104989 2.692611 4.179500 1.104401 6.414228 2.191602 6.387923 2.655822 4.578084 2.978958 5.271379 1.791970 0.000000 5.099263 3.100069 5.254080 2.177275 4.287252 2.815622 6.515828 1.116332 6.496278 2.179478 4.705347 2.863386 5.081119 2.618271 7.285826 6.976619 0.000000 5.141789 3.722929 5.798924 2.115916 4.533077 3.386539 6.905428 1.105291 6.816640 2.194525 4.577623 3.917840 5.930556 2.469363 7.839312 7.121015 1.801418 0.000000 2.469687 6.438642 3.403176 5.542402 3.623201 4.922958 2.219558 6.997112 1.101913 7.480221 3.949519 5.041326 3.860051 5.245785 2.730628 2.428242 7.421162 7.569711 0.000000 2.488139 5.872115 2.911786 5.125253 3.373554 4.296629 2.220787 6.462892 1.103046 7.033710 4.148518 4.023975 2.860872 4.833696 2.484519 3.100210 6.629145 7.182763 1.803895 0.000000 5.546225 2.484491 5.208706 2.790597 4.154876 3.293548 6.420641 2.197323 6.870225 1.100007 3.829416 4.157551 5.537546 3.709633 7.280787 6.409651 3.090183 2.455142 7.625400 7.434322 0.000000 6.354464 2.478604 5.720019 3.354522 4.894913 3.623752 7.112007 2.211080 7.568001 1.101211 4.931462 4.062749 5.729157 4.250704 7.830344 7.339619 2.417484 2.725067 8.475680 7.906688 1.813679 0.000000 2.0620698 0.5827531 0.4728589 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= 138 138 139 139 139 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 20344 LenC2= 3991 LenP2D= 13092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.00D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1140.65039090703 -1140.67766133410 -0.027270427072 -1140.79269183222 -0.115030498118 -1140.79859019542 -0.005898363200 -1140.80281141142 -0.004221216000 -1140.80294590480 -0.000134493379 -1140.80296026957 -0.000014364776 -1140.80296149570 -0.000001226122 -1140.80287684722 0.000084648480 -1140.80287724184 -0.000000394626 -1140.80287721689 0.000000024948 -1140.80287726821 -0.000000051313 -1140.80287726917 -0.000000000962 -1140.80287726926 -0.000000000095 -1140.80287726929 -0.000000000031 -1140.80287726928 0.000000000012 -1140.80287727 16 1.137327556452e+03 -4.188318105734e+03 1.163383404542e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.10013832e-02 -2.12542895e-01 6.00933335e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.005425965 -0.044546970 -0.001384680 0.002836166 0.040943748 0.010465403 0.005441253 -0.001326192 0.002057518 -0.009693777 0.004527579 0.005997069 0.004268807 0.018672713 -0.007416853 0.004168108 -0.009102382 -0.007273832 0.001157321 0.022810925 -0.012458478 -0.005414764 -0.021401671 -0.004721203 0.018259129 -0.002130761 0.007034298 -0.013837101 -0.005936858 -0.015857610 -0.002971740 -0.001009904 0.013055172 0.003400790 -0.000141096 -0.005236426 -0.002059462 -0.000033289 0.003759316 0.003030656 -0.003187018 -0.001848992 -0.002847772 -0.001538605 -0.000936942 -0.001041826 -0.003249857 0.005220525 0.000597816 0.002590635 0.001934701 -0.000697896 0.004552399 0.003687110 -0.000379612 0.001958456 -0.001192408 -0.000285876 0.002176619 0.001318080 0.000767978 -0.002117769 0.002080182 0.000727765 -0.002510701 0.001718049 0.044546970 0.010306216 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1140.82022012478 -1140.82023455875 -0.000014433971 -1140.82023420887 0.000000349879 -1140.82023490230 -0.000000693429 -1140.82023491412 -0.000000011813 -1140.82023491714 -0.000000003022 -1140.82023491730 -0.000000000165 -1140.82023491730 0.000000000005 -1140.82023491731 -0.000000000016 -1140.82023492 9 1.136903593226e+03 -4.157019510509e+03 1.147971687324e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 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 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 -88.069934 -88.058495 -14.010513 -13.995154 -9.964737 -9.957064 -9.940495 -9.936599 -9.924126 -9.923736 -7.670551 -7.658910 -5.694032 -5.689722 -5.681928 -5.679088 -5.678065 -5.668214 -0.868371 -0.846105 -0.708053 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7.452226 22.469267 22.497772 22.529196 22.608920 22.618092 22.623447 31.485472 31.494156 191.570240 191.697236 121.096286 121.096392 22.047831 22.048527 15.959287 15.958359 15.958693 15.959294 15.957673 15.957341 18.393208 18.393515 17.453925 17.459627 17.454720 17.474141 17.460039 17.473430 1.718192 1.760267 1.484174 1.746112 1.894827 1.834200 1.777121 1.460343 1.684529 1.758342 1.351901 1.137506 1.118766 1.133007 1.336153 1.244274 1.342031 1.318887 1.361127 1.498949 1.232652 1.199966 1.650246 1.823258 1.785845 1.834368 1.733669 1.849659 1.779136 2.181321 1.894089 1.940269 1.945930 1.359778 1.241779 1.236006 1.401555 1.133849 1.194571 1.394850 1.284000 1.325943 1.334927 1.402562 1.480556 1.313746 1.180284 1.812211 1.604868 1.292539 1.598171 1.989529 1.227233 1.391015 1.263059 1.611814 1.361991 1.511481 1.726435 1.116319 1.846674 1.976102 2.393462 2.074497 1.989580 2.150661 2.134311 2.511648 2.332483 2.432892 2.254643 2.370517 2.315922 2.393343 2.490174 2.496360 2.613808 2.608622 2.511481 2.590486 2.605444 2.513656 2.727676 2.627628 2.931801 3.082836 3.104908 2.776379 3.106279 2.964047 3.040689 2.749454 2.943181 2.728341 2.639035 2.663425 2.721223 2.670246 2.737827 3.032738 2.688229 2.710427 3.722513 3.642146 13.845476 13.878796 13.859166 13.886983 13.872388 13.868431 29.675651 29.735055 57.405722 57.409075 57.411522 57.380841 57.381732 57.384033 80.073539 80.073089 495.079357 495.219876 1.136903593226D+03 PT739S 2018-02-23T18:06:03.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S S N N C C C C C C H H H H H H H H H H H H 0.192733 0.254778 -0.236715 -0.279255 -0.402257 -0.543320 -0.396491 -0.351288 -0.692140 -0.687284 0.323028 0.296069 0.269156 0.279417 0.235876 0.237341 0.207713 0.235885 0.264465 0.255906 0.274493 0.261891 0.00000 -9.95706 -9.94049 -9.93660 -9.92413 -9.92374 -7.67055 -7.65891 -5.69403 -5.68972 -5.68193 -5.67909 -5.67807 -5.66821 -0.86837 -0.84611 -0.70805 -0.70313 -0.68901 -0.63799 -0.56682 -0.55315 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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 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 -88.06993 -88.05850 -14.01051 -13.99515 -9.96474 -9.95706 -9.94049 -9.93660 -9.92413 -9.92374 -7.67055 -7.65891 -5.69403 -5.68972 -5.68193 -5.67909 -5.67807 -5.66821 -0.86837 -0.84611 -0.70805 -0.70313 -0.68901 -0.63799 -0.56682 -0.55315 -0.53586 -0.52103 -0.47333 -0.45310 -0.42985 -0.41525 -0.40497 -0.38798 -0.36299 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74106 1.22733 0.97801 1.00884 1.06729 0.87789 1.78942 1.79464 1.81033 0.21296 0.21255 0.20979 0.57510 0.63653 0.84296 0.42405 0.58636 0.93101 0.74108 1.22731 0.97820 1.00831 1.07817 0.86222 1.78972 1.79410 1.81052 0.21272 0.21225 0.20939 0.58207 0.63553 0.85033 0.39388 0.53308 0.89317 1.15935 0.83097 0.83979 0.73868 0.92789 1.12250 0.99953 0.09770 0.34478 0.15566 1.15930 0.83109 0.82842 0.74009 0.89954 0.92441 1.23864 0.08909 0.12197 0.47031 1.17456 0.81395 0.73300 0.68761 0.84131 0.73517 0.94687 -0.00405 0.12835 0.28853 1.17446 0.81408 0.71859 0.74167 0.85195 0.77461 0.92366 0.03321 0.11741 0.29085 1.17437 0.81424 0.73723 0.60904 0.80211 0.87006 0.95024 0.09726 0.11913 0.22151 1.17435 0.81429 0.73509 0.60294 0.79499 0.89396 0.93475 0.07350 0.13188 0.18886 1.17439 0.81421 0.72178 0.75932 0.85127 0.83697 0.93843 0.17160 0.11597 0.28061 1.17437 0.81420 0.72390 0.75510 0.85711 0.83044 0.94256 0.17461 0.10178 0.26878 0.51104 0.17058 0.51139 0.23344 0.50179 0.22646 0.49595 0.21242 0.51417 0.24388 0.51388 0.24380 0.51255 0.28345 0.51346 0.25429 0.50887 0.23095 0.51225 0.23715 0.51105 0.21482 0.50970 0.24175 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S S N N C C C C C C H H H H H H H H H H H H 0.073863 0.187953 -0.216859 -0.302851 -0.345307 -0.440502 -0.395196 -0.344624 -0.664546 -0.642835 0.318380 0.255173 0.271745 0.291627 0.241949 0.242314 0.203997 0.232248 0.260187 0.250599 0.274131 0.248555 0.00000 1.08022359e-01 -1.99395749e-01 6.28725283e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2746 -0.5068 1.5981 1.6988 -60.0680 -83.4952 -75.1524 7.4277 1.9878 -0.5631 12.8372 -10.5900 -2.2472 7.4277 1.9878 -0.5631 6.9613 -10.6228 -1.0515 -5.0223 2.0367 -1.4359 6.1245 4.8048 3.2973 3.8231 -2068.5793 -719.5463 -153.9905 127.9070 13.2283 153.5153 -3.6941 8.7648 -8.4597 -497.4678 -405.4689 -150.7675 -3.9278 9.6037 51.7315 0 -1140.8202349 5.157E-9 5.342E-5 9.544155,-7.8734244,-1.6707306,5.5223491,1.4778603,-0.4186523 C01 [X(C6H12N2S2)] 0.1080224 -0.1993957 0.6287253 @ -0.000014146 -0.000037754 0.000016346 -0.000117477 0.000036955 -0.000023261 0.000049028 -0.000091325 -0.000026773 -0.000023253 -0.000001369 -0.000014194 0.000007148 0.000098370 -0.000022972 0.000065469 -0.000086890 0.000000723 -0.000076913 0.000228483 -0.000001610 -0.000051917 -0.000087521 0.000027153 0.000041468 -0.000154800 0.000039087 0.000100460 0.000129846 0.000008531 -0.000003394 -0.000028698 -0.000014240 -0.000005843 0.000026266 0.000006604 0.000025544 0.000029233 -0.000018062 0.000018352 -0.000040026 0.000042204 0.000016397 -0.000018108 0.000002619 -0.000016594 -0.000037170 0.000009612 0.000019969 0.000010954 -0.000004271 0.000002300 0.000012639 0.000004384 -0.000005955 0.000017793 0.000001012 -0.000013803 0.000022879 0.000007704 -0.000010004 -0.000014758 -0.000020139 -0.000006837 -0.000014999 -0.000020455 164.20759999999996 AuxInfo=1/0/N:7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:22SSNNCCCCCCHHHHHHHHHHHH/rB:;;;s1s3;s2s4s5;s3;s4;s1s7;s2s8;s5;s6;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000256761 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H12N2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.20759999999996 0 1 AuxInfo=1/0/N:7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:22SSNNCCCCCCHHHHHHHHHHHH/rB:;;;s1s3;s2s4s5;s3;s4;s1s7;s2s8;s5;s6;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26205.inp" -scrdir="/scratch/" chk=000256761-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 000256761 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 32 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000464 0.000110 0.039323 0.012832 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.117049e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 731.3240028707 140 312 140 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.20759999999996 AuxInfo=1/0/N:7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:22SSNNCCCCCCHHHHHHHHHHHH/rB:;;;s1s3;s2s4s5;s3;s4;s1s7;s2s8;s5;s6;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.709267 0.000000 2.788555 3.360971 0.000000 3.178116 2.692665 3.759453 0.000000 2.039525 2.857646 1.438388 2.474188 0.000000 2.920215 1.934095 2.480408 1.463133 1.522865 0.000000 2.760671 4.790812 1.476570 4.810754 2.391887 3.738121 0.000000 4.640464 2.734418 4.901509 1.473317 3.754676 2.441007 6.111998 0.000000 1.890364 5.498722 2.467961 4.734303 2.762778 3.969133 1.563521 6.148648 0.000000 5.344750 1.903894 4.884241 2.392251 3.922838 2.744358 6.211176 1.540301 6.617118 0.000000 2.526706 3.032113 2.124717 2.743232 1.099011 2.181104 2.806727 3.948117 3.323001 3.895900 0.000000 3.197958 2.477184 2.646855 2.177991 2.170276 1.116267 3.886780 2.918831 3.991860 3.395354 3.096466 0.000000 3.207443 3.426660 1.030685 3.941404 2.061002 2.553985 2.094291 4.950443 2.812512 5.016403 2.972476 2.276053 0.000000 2.782308 3.659973 4.092666 1.026870 2.806950 2.099354 4.923372 2.141060 4.513249 3.348785 3.178326 2.522434 4.240861 0.000000 3.748026 5.423221 2.126692 5.747414 3.350158 4.549989 1.103801 6.979424 2.221829 7.007046 3.812876 4.523095 2.388927 5.884398 0.000000 3.109450 5.059291 2.108645 5.104989 2.692610 4.179500 1.104401 6.414228 2.191602 6.387923 2.655822 4.578083 2.978957 5.271379 1.791970 0.000000 5.099264 3.100069 5.254081 2.177275 4.287252 2.815622 6.515829 1.116332 6.496278 2.179478 4.705348 2.863386 5.081120 2.618272 7.285825 6.976619 0.000000 5.141789 3.722930 5.798925 2.115917 4.533077 3.386540 6.905429 1.105291 6.816640 2.194526 4.577624 3.917841 5.930556 2.469363 7.839312 7.121015 1.801418 0.000000 2.469686 6.438641 3.403175 5.542402 3.623200 4.922958 2.219559 6.997112 1.101913 7.480221 3.949519 5.041326 3.860051 5.245785 2.730628 2.428242 7.421162 7.569711 0.000000 2.488139 5.872116 2.911786 5.125253 3.373554 4.296630 2.220788 6.462892 1.103045 7.033710 4.148519 4.023975 2.860872 4.833696 2.484519 3.100210 6.629146 7.182764 1.803894 0.000000 5.546226 2.484491 5.208706 2.790598 4.154876 3.293548 6.420641 2.197323 6.870225 1.100007 3.829417 4.157552 5.537546 3.709634 7.280787 6.409651 3.090183 2.455143 7.625400 7.434323 0.000000 6.354464 2.478604 5.720019 3.354522 4.894913 3.623752 7.112007 2.211080 7.568000 1.101211 4.931462 4.062749 5.729157 4.250704 7.830344 7.339619 2.417483 2.725067 8.475680 7.906689 1.813678 0.000000 C6H12N2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.20759999999996 AuxInfo=1/0/N:7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:22SSNNCCCCCCHHHHHHHHHHHH/rB:;;;s1s3;s2s4s5;s3;s4;s1s7;s2s8;s5;s6;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.0620697 0.5827531 0.4728589 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= 4278 NPrTT= 20344 LenC2= 3991 LenP2D= 13092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.00D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1140.66587186876 -1140.67499357494 -0.009121706177 -1140.80136157373 -0.126367998794 -1140.80933490169 -0.007973327961 -1140.81956138379 -0.010226482093 -1140.82008040312 -0.000519019335 -1140.82010211269 -0.000021709566 -1140.82010641109 -0.000004298405 -1140.82022382628 -0.000117415189 -1140.82022401070 -0.000000184420 -1140.82022401085 -0.000000000145 -1140.82022413468 -0.000000123838 -1140.82022413904 -0.000000004360 -1140.82022413912 -0.000000000071 -1140.82022413914 -0.000000000028 -1140.82022413914 0.000000000000 -1140.82022414 16 1.136903605034e+03 -4.157019437506e+03 1.147971605462e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 939524096 MDV= 890731406 LenX= 890731406 LenY= 890711365 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121511. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.33D-15 1.45D-09 XBig12= 1.82D+02 6.44D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.33D-15 1.45D-09 XBig12= 4.75D+01 9.55D-01. 66 vectors produced by pass 2 Test12= 6.33D-15 1.45D-09 XBig12= 1.82D-01 3.65D-02. 66 vectors produced by pass 3 Test12= 6.33D-15 1.45D-09 XBig12= 7.46D-05 8.30D-04. 39 vectors produced by pass 4 Test12= 6.33D-15 1.45D-09 XBig12= 6.16D-09 6.86D-06. 3 vectors produced by pass 5 Test12= 6.33D-15 1.45D-09 XBig12= 3.75D-13 7.45D-08. 1 vectors produced by pass 6 Test12= 6.33D-15 1.45D-09 XBig12= 1.85D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 307 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.478 -0.271 111.229 -5.930 -1.572 74.736 231.407 -12.218 228.682 -15.725 -9.241 127.316 (Enter /mnt/data/applications/G09/g09/l716.exe) PT669.600S 2018-02-23T18:09:01.000+01:00 -88.06993 -88.05851 -14.01050 -13.99516 -9.96473 -9.95706 -9.94049 -9.93660 -9.92412 -9.92374 -7.67055 -7.65893 -5.69403 -5.68972 -5.68194 -5.67909 -5.67808 -5.66823 -0.86836 -0.84611 -0.70805 -0.70313 -0.68901 -0.63799 -0.56681 -0.55315 -0.53586 -0.52103 -0.47333 -0.45310 -0.42985 -0.41524 -0.40497 -0.38798 -0.36299 -0.35182 -0.34701 -0.34324 -0.33483 -0.32731 -0.29860 -0.28114 -0.26682 -0.19924 -0.18797 -0.18366 -0.17687 -0.02404 -0.00462 0.01404 0.03929 0.05970 0.07628 0.09170 0.10634 0.11306 0.11691 0.13383 0.14228 0.14683 0.16034 0.16496 0.17452 0.17872 0.18751 0.19952 0.21021 0.21680 0.24288 0.24746 0.26512 0.27184 0.28601 0.29270 0.29829 0.30227 0.31180 0.33004 0.35013 0.35938 0.37123 0.38118 0.39402 0.41551 0.42575 0.44214 0.45863 0.48689 0.50104 0.53984 0.56819 0.58519 0.61964 0.63151 0.63832 0.66920 0.70596 0.72663 0.77290 0.78181 0.81949 0.84224 0.89440 0.90683 0.91895 0.93467 0.96474 0.98090 1.01764 1.02665 1.04557 1.05681 1.07720 1.08921 1.11320 1.15477 1.18083 1.26142 1.29360 1.32442 1.43200 1.51554 5.15704 5.16616 5.16830 5.18519 5.23726 5.25910 7.34414 7.45222 22.46927 22.49777 22.52920 22.60892 22.61809 22.62345 31.48548 31.49415 191.57023 191.69723 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S S N N C C C C C C H H H H H H H H H H H H 0.073908 0.187883 -0.216777 -0.303032 -0.345331 -0.440258 -0.395398 -0.344583 -0.664481 -0.642778 0.318372 0.255112 0.271728 0.291649 0.241951 0.242373 0.203973 0.232248 0.260190 0.250589 0.274117 0.248547 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S S N N C C C C C C 0.073908 0.187883 0.054951 -0.011383 -0.026960 -0.185146 0.088926 0.091638 -0.153703 -0.120114 0.00000 -1.33508930e-01 1.67722540e-01 6.33213978e-01 1.51478035e+02 -2.70941920e-01 1.11228635e+02 -5.92993861e+00 -1.57216117e+00 7.47360759e+01 -12.7121 -0.0019 0.0024 0.0033 3.7344 9.7477 60.5411 62.7748 95.7609 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 59.9852 62.7507 95.7179 120.7715 206.0029 231.7672 273.4572 316.5513 396.8789 439.2766 452.2710 509.9439 515.7973 563.6066 630.9339 647.2187 660.5990 721.0639 747.4942 868.6979 888.1915 916.5347 934.1997 965.2094 999.0176 1016.9718 1036.9714 1078.3797 1121.9605 1145.2245 1153.6570 1162.0994 1167.2228 1183.6774 1192.4870 1222.1539 1258.8004 1270.2571 1294.6709 1323.2466 1333.0772 1376.7155 1400.4742 1446.0530 1452.6747 1465.8061 1467.7630 1474.0477 2885.8188 2894.6818 3017.5392 3025.8377 3035.9419 3051.0282 3083.4318 3100.5766 3107.6278 3128.1709 3426.5521 3481.7895 5.0120 3.2008 3.3677 4.8860 11.3457 2.3220 2.0765 5.6920 2.0770 2.6069 2.9583 4.0244 3.9425 4.1122 3.0658 3.3240 4.1126 1.8479 2.6950 1.5798 1.7192 2.9928 2.6327 1.8274 1.8263 1.4252 1.6569 2.9935 1.4915 1.3075 1.3867 1.6555 1.5244 1.7219 1.3722 1.5169 1.2504 1.2031 1.3345 1.2638 1.2804 1.4202 1.3698 1.0998 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