Gaussian 09 GINC-KIMIK2030 CBGUSER 000029372 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.20759999999996 0 1 AuxInfo=1/0/N:7,8,9,5,6,10,3,4,1,2/E:(1,2)/CRV:6.3,10.1/rA:24SS1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4;s1s2s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21818.inp" -scrdir="/scratch/" chk=000029372.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000029372 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 32 14 14 12 12 12 12 12 12 1 1 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 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 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 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 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 24 10 5 7 8 6 9 10 6 11 12 13 14 15 16 17 18 19 20 21 22 23 1.7748 1.3409 1.6871 1.4572 1.4642 1.4643 1.4659 1.4653 1.4084 1.5216 1.098 1.0969 1.094 1.0957 1.0957 1.0962 1.0957 1.0942 1.097 1.0962 1.0945 1.0941 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 7 6 6 9 3 3 3 6 6 11 4 4 4 5 5 13 3 3 3 15 15 16 3 3 3 18 18 19 4 4 4 21 21 22 1 1 2 1 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 24 7 8 8 9 10 10 6 11 12 11 12 12 5 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 2 4 4 96.7782 110.6506 110.647 110.2539 113.6781 123.6372 122.6579 110.3411 111.0892 109.5097 110.2374 109.2235 106.3442 111.2312 110.9184 105.8098 110.9952 112.1038 105.5352 110.5673 112.1619 110.6159 108.3719 106.5235 108.4005 111.9518 110.2967 112.5232 104.749 109.4011 107.5433 108.3168 109.3153 113.3311 109.2809 108.6212 107.9173 117.3339 116.4998 126.1618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 9 9 9 10 10 10 6 6 6 10 10 10 6 6 9 9 3 3 3 11 11 11 12 12 12 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 2 4 6 11 12 6 11 12 15 16 17 15 16 17 18 19 20 18 19 20 5 13 14 5 13 14 21 22 23 21 22 23 1 2 1 2 4 13 14 4 13 14 4 13 14 -0.4039 -179.6837 -178.3938 59.0334 -58.1358 59.1023 -63.4706 179.3602 58.8718 -62.2147 176.6281 -178.3952 60.5183 -60.6389 -72.7983 170.9879 50.9025 164.4666 48.2529 -71.8326 89.9698 -145.9745 -32.0061 -91.8705 32.1852 146.1536 69.771 -49.2151 -169.6259 -108.4091 132.6048 12.194 1.2194 -177.9881 179.2175 0.0099 178.7903 54.7781 -62.9641 -58.1388 177.8491 60.1068 58.3605 -65.6517 176.6061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 144 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 24 24 24 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= 4656 NPrTT= 21986 LenC2= 4300 LenP2D= 14059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.26D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00099 0.00317 0.00571 0.00711 0.00840 0.00876 0.01024 0.01673 0.02214 0.04402 0.04526 0.05329 0.05575 0.05720 0.07013 0.07017 0.07331 0.07464 0.07529 0.07555 0.09326 0.09404 0.11646 0.12782 0.13953 0.15653 0.15940 0.15982 0.16002 0.16055 0.16168 0.16173 0.16388 0.16957 0.17478 0.17795 0.19196 0.21653 0.22828 0.23813 0.25105 0.26354 0.28770 0.30711 0.33830 0.34021 0.34043 0.34085 0.34100 0.34153 0.34192 0.34211 0.34235 0.34364 0.34546 0.34793 0.34954 0.35812 0.36304 0.36395 0.36791 0.37058 0.42006 0.52302 0.52696 RFO step: Lambda=-7.46137739D-08. 1 2 3 0.00136303 0.00000196 0.00000000 0.00000187 0.00000028 0.00000028 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 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 3.52598 2.60854 3.22515 2.79194 2.79184 2.78974 2.80604 2.79913 2.58727 2.93136 2.11608 2.08732 2.08436 2.08709 2.08599 2.11482 2.08813 2.08677 2.08714 2.11653 2.08704 2.08200 2.08674 1.61306 1.98059 1.97959 1.95819 2.05125 2.16463 2.06558 1.93474 1.96107 1.89899 1.91124 1.88696 1.86818 1.96008 1.92315 1.88059 1.90307 1.93014 1.86443 1.91496 1.98268 1.91027 1.88805 1.88301 1.88210 1.93084 1.91246 1.97261 1.87516 1.88423 1.88543 1.92455 1.89765 1.93031 1.91893 1.87439 1.91811 2.11703 1.98835 2.17781 0.03547 -3.10682 -2.61551 1.52280 -0.54271 1.40622 -0.73865 -2.80417 0.95948 -1.15609 3.02255 -3.05147 1.11614 -0.98841 -0.96582 -3.03014 1.14940 3.04463 0.98030 -1.12334 1.49912 -2.65881 -0.63075 -1.57813 0.54712 2.57518 2.12088 0.01585 -2.09172 -1.08130 3.09686 0.98929 -0.03067 3.11020 -3.10743 0.03344 -3.08551 1.06102 -0.98405 -0.91206 -3.04872 1.18939 1.11763 -1.01903 -3.06410 -0.00004 -0.00003 0.00007 -0.00001 0.00001 0.00000 0.00008 0.00000 -0.00008 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00008 -0.00003 -0.00005 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00003 -0.00007 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00011 -0.00008 0.00017 -0.00004 0.00001 -0.00003 0.00014 0.00004 -0.00013 0.00001 -0.00001 -0.00003 -0.00004 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00008 0.00000 -0.00007 -0.00006 -0.00007 -0.00012 0.00027 -0.00012 -0.00016 -0.00001 0.00003 -0.00004 0.00002 -0.00006 0.00005 -0.00007 -0.00011 -0.00001 0.00002 0.00009 0.00009 0.00002 -0.00001 0.00001 0.00003 0.00000 -0.00005 0.00012 0.00003 -0.00004 -0.00004 -0.00005 -0.00002 -0.00003 -0.00004 0.00003 0.00010 -0.00016 0.00009 -0.00001 0.00020 -0.00019 -0.00020 -0.00008 -0.00036 -0.00041 -0.00046 -0.00008 -0.00012 -0.00018 0.00023 0.00018 0.00024 -0.00003 -0.00008 -0.00001 -0.00031 -0.00035 -0.00032 -0.00006 -0.00009 -0.00007 0.00002 -0.00008 -0.00004 0.00023 0.00013 0.00017 0.00342 0.00334 0.00323 0.00322 0.00314 0.00303 -0.00040 -0.00027 -0.00020 -0.00007 -0.00025 -0.00007 -0.00024 -0.00019 -0.00002 -0.00019 -0.00015 0.00002 -0.00015 -0.00031 -0.00004 0.00017 0.00000 0.00003 0.00001 0.00010 -0.00010 0.00001 -0.00002 -0.00004 0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00004 0.00002 0.00007 0.00003 -0.00005 -0.00008 0.00002 -0.00009 0.00006 0.00008 -0.00006 0.00009 -0.00013 0.00005 -0.00002 0.00000 0.00003 -0.00005 0.00006 -0.00008 0.00004 0.00005 0.00001 0.00001 0.00001 -0.00006 -0.00003 0.00003 0.00003 0.00005 -0.00008 -0.00001 -0.00001 -0.00013 -0.00009 0.00018 0.00010 -0.00002 -0.00003 0.00007 0.00003 -0.00011 -0.00018 -0.00029 -0.00048 -0.00032 -0.00032 -0.00035 -0.00019 -0.00019 -0.00003 -0.00009 -0.00006 -0.00014 -0.00020 -0.00018 0.00014 0.00021 0.00018 0.00021 0.00028 0.00025 -0.00042 -0.00032 -0.00029 -0.00015 -0.00006 -0.00002 0.00034 0.00035 0.00033 0.00008 0.00010 0.00008 -0.00017 -0.00028 0.00010 -0.00001 -0.00020 -0.00027 -0.00031 -0.00031 -0.00039 -0.00043 -0.00038 -0.00045 -0.00049 -0.00042 -0.00012 0.00033 -0.00004 0.00004 -0.00002 0.00024 -0.00005 -0.00011 -0.00001 -0.00004 -0.00001 -0.00001 -0.00004 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 -0.00002 -0.00004 0.00002 0.00000 -0.00003 -0.00012 -0.00019 0.00029 -0.00021 -0.00011 0.00007 -0.00003 0.00005 -0.00011 -0.00001 0.00003 -0.00007 -0.00009 -0.00005 0.00008 0.00001 0.00013 0.00007 0.00000 0.00001 0.00004 -0.00005 -0.00008 0.00014 0.00006 0.00001 -0.00013 -0.00007 -0.00003 -0.00016 -0.00012 0.00021 0.00020 -0.00018 0.00007 0.00006 0.00024 -0.00030 -0.00038 -0.00036 -0.00084 -0.00073 -0.00078 -0.00042 -0.00032 -0.00037 0.00020 0.00009 0.00018 -0.00017 -0.00028 -0.00019 -0.00017 -0.00013 -0.00015 0.00016 0.00019 0.00018 -0.00040 -0.00040 -0.00033 0.00008 0.00008 0.00015 0.00376 0.00369 0.00356 0.00330 0.00324 0.00311 -0.00057 -0.00055 -0.00010 -0.00008 -0.00044 -0.00034 -0.00055 -0.00050 -0.00040 -0.00061 -0.00053 -0.00043 -0.00064 3.52556 2.60842 3.22548 2.79190 2.79187 2.78973 2.80628 2.79908 2.58715 2.93136 2.11604 2.08731 2.08435 2.08706 2.08597 2.11481 2.08811 2.08676 2.08713 2.11656 2.08702 2.08197 2.08677 1.61306 1.98056 1.97947 1.95800 2.05154 2.16442 2.06547 1.93481 1.96105 1.89904 1.91113 1.88695 1.86821 1.96000 1.92306 1.88054 1.90315 1.93015 1.86456 1.91503 1.98268 1.91028 1.88809 1.88296 1.88202 1.93098 1.91252 1.97262 1.87503 1.88416 1.88540 1.92439 1.89752 1.93052 1.91913 1.87421 1.91818 2.11710 1.98858 2.17751 0.03509 -3.10719 -2.61635 1.52207 -0.54350 1.40579 -0.73897 -2.80454 0.95968 -1.15600 3.02273 -3.05165 1.11586 -0.98860 -0.96599 -3.03027 1.14926 3.04478 0.98049 -1.12316 1.49873 -2.65921 -0.63108 -1.57805 0.54720 2.57533 2.12464 0.01955 -2.08815 -1.07800 3.10009 0.99240 -0.03124 3.10965 -3.10753 0.03335 -3.08595 1.06067 -0.98461 -0.91256 -3.04912 1.18878 1.11710 -1.01946 -3.06474 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000020 0.006477 0.001363 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.114732e-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 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 24 10 5 7 8 6 9 10 6 11 12 13 14 15 16 17 18 19 20 21 22 23 1.8659 1.3804 1.7067 1.4774 1.4774 1.4763 1.4849 1.4812 1.3691 1.5512 1.1198 1.1046 1.103 1.1044 1.1039 1.1191 1.105 1.1043 1.1045 1.12 1.1044 1.1017 1.1043 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 5 5 7 6 6 9 3 3 3 6 6 11 4 4 4 5 5 13 3 3 3 15 15 16 3 3 3 18 18 19 4 4 4 21 21 22 1 1 2 1 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 24 7 8 8 9 10 10 6 11 12 11 12 12 5 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 2 4 4 92.4217 113.4797 113.4223 112.196 117.528 124.024 118.3489 110.8524 112.3611 108.8039 109.5059 108.115 107.039 112.3041 110.1883 107.75 109.0377 110.5887 106.824 109.7191 113.5994 109.4504 108.1773 107.8884 107.8365 110.629 109.5757 113.0223 107.4388 107.9583 108.0272 110.2686 108.7271 110.5984 109.9464 107.3946 109.8999 121.2971 113.9238 124.7791 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 24 24 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 9 9 9 10 10 10 6 6 6 10 10 10 6 6 9 9 3 3 3 11 11 11 12 12 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 10 10 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 2 4 6 11 12 6 11 12 15 16 17 15 16 17 18 19 20 18 19 20 5 13 14 5 13 14 21 22 23 21 22 23 1 2 1 2 4 13 14 4 13 14 4 13 2.0322 -178.0079 -149.8577 87.2502 -31.0953 80.5705 -42.3216 -160.6671 54.9744 -66.2389 173.1792 -174.8365 63.9501 -56.6317 -55.3373 -173.6142 65.856 174.4442 56.1673 -64.3625 85.8935 -152.3385 -36.1394 -90.4201 31.3479 147.547 121.5175 0.9083 -119.8465 -61.9538 177.4369 56.6822 -1.7571 178.2012 -178.0425 1.9158 -176.7864 60.7918 -56.3821 -52.2571 -174.6788 68.1472 64.0357 -58.386 -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 0 0 164.20759999999996 AuxInfo=1/0/N:7,8,9,5,6,10,3,4,1,2/E:(1,2)/CRV:6.3,10.1/rA:24SS1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4;s1s2s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.957384 0.000000 4.545205 6.241017 0.000000 2.713689 2.762998 3.743774 0.000000 3.630781 4.889614 1.457231 2.465722 0.000000 3.034838 4.124296 2.445495 1.465908 1.521634 0.000000 5.492264 7.170694 1.464194 4.867534 2.402569 3.752812 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0.00006 0.00004 0.00329 0.00083 -0.00374 0.00286 0.00002 0.00006 0.00000 -0.00121 -0.00034 -0.00044 0.02089 0.01695 0.03765 -0.00407 0.00554 0.01235 0.01020 -0.05719 0.06891 -0.07350 -0.01876 0.07008 -0.03757 0.00444 -0.09605 -0.09130 -0.06323 0.05203 -0.06095 0.00275 -0.00513 -0.00196 -0.03670 -0.11721 0.00770 0.00717 -0.00797 -0.00716 0.02937 -0.95541 0.78753 -0.11097 0.45515 -0.19065 0.18985 -0.10131 -0.16146 -0.06283 0.15872 -0.28942 -0.09474 0.15796 -0.05232 -0.09353 0.01611 -0.15687 0.01361 -0.16126 -0.08022 0.11900 0.10254 -0.11782 0.05101 0.02259 0.03077 -0.15775 0.15950 0.03490 0.15416 -0.04373 -0.09421 -0.00885 0.00474 0.02008 0.26224 0.16534 -0.26953 0.25314 0.21935 0.00871 -0.10238 0.25654 0.04308 -0.16317 -0.07279 -0.19580 0.21569 0.04617 -0.07035 0.66422 -1.00755 0.12262 -1.03288 -0.21200 -0.07286 -0.53846 -1.01226 -0.73883 -0.04978 -0.50190 -0.04878 0.18022 0.09058 0.31739 0.16622 -0.25614 0.31819 -0.06401 0.25496 -0.18113 0.09279 -0.11024 0.00745 -0.22316 0.17621 -0.12565 0.01649 -0.00185 -0.01220 -0.09447 -0.19678 -0.43481 -0.20492 0.06701 0.02812 -0.00852 -0.00583 -0.00252 -0.00288 0.01423 -0.00946 0.00189 -0.04176 0.01631 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 23 H 1S 2S 24 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 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0.58098 0.36998 0.90170 0.74102 1.22739 0.97712 1.00979 1.05752 0.87717 1.79003 1.80853 1.79831 0.21333 0.21013 0.21221 0.57903 0.81805 0.67899 0.33803 0.90071 0.73488 1.15938 0.83090 0.83640 0.72222 0.90292 1.07850 1.04187 0.05435 0.20749 0.19935 1.15919 0.83119 0.82221 0.65449 0.96931 0.95897 1.13929 0.04499 0.04865 0.34347 1.17429 0.81416 0.73690 0.58747 0.81848 0.94713 0.89168 0.01952 0.25757 0.10801 1.17426 0.81415 0.73351 0.65623 0.78117 0.97406 0.90968 0.03941 0.19824 0.14335 1.17425 0.81429 0.73607 0.67669 0.89408 0.93696 0.86802 0.18371 0.19922 0.15385 1.17424 0.81432 0.73423 0.69006 0.93371 0.85000 0.92002 0.21704 0.13586 0.18778 1.17422 0.81433 0.73725 0.68979 0.98614 0.76980 0.95230 0.21621 0.07923 0.20685 1.17456 0.81421 0.77602 0.62397 0.90764 0.83891 0.78620 0.18004 0.21825 0.28322 0.51993 0.29827 0.51768 0.22060 0.51373 0.21353 0.52089 0.23604 0.51658 0.24709 0.51808 0.28912 0.51653 0.25153 0.51984 0.23901 0.51587 0.25380 0.51739 0.28714 0.51482 0.24605 0.51649 0.25260 0.50704 0.21469 0.50519 0.33381 -4.1509 1.7765 0.1319 4.5170 -87.9382 -72.1188 -78.5526 -3.8360 3.8761 1.5112 -8.4017 7.4178 0.9839 -3.8360 3.8761 1.5112 -181.7980 35.1392 3.1697 -15.2419 2.8177 7.6571 -40.3989 16.7371 -1.3834 -7.3354 -3070.5240 -674.4610 -283.9137 61.9898 40.0978 57.2359 14.5539 9.7442 23.2353 -564.5971 -549.5783 -165.9985 6.2108 15.8803 33.2269 0 0 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:7,8,9,5,6,10,3,4,1,2/E:(1,2)/CRV:6.3,10.1/rA:24SS1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4;s1s2s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.114909 0.000000 4.584586 6.295343 0.000000 2.725407 2.730008 3.814995 0.000000 3.614957 4.895161 1.477430 2.521810 0.000000 2.994851 4.123015 2.494122 1.484892 1.551210 0.000000 5.210743 7.150735 1.477377 4.946054 2.470777 3.766960 0.000000 5.799271 7.125844 1.476267 4.470918 2.469038 3.184118 2.451504 0.000000 4.129935 3.047900 4.597940 1.481238 3.335086 2.536157 5.787096 4.870956 0.000000 1.865867 1.706674 4.697292 1.369122 3.381568 2.520811 5.609707 5.602349 2.448367 0.000000 4.353137 4.965869 2.166916 2.723900 1.119783 2.195486 2.997390 2.652251 3.043095 3.701445 0.000000 3.091103 4.657648 2.110662 2.787348 1.104564 2.166056 2.523775 3.385141 3.809125 3.202994 1.788529 0.000000 2.507531 4.385059 2.743522 2.133533 2.176940 1.102998 3.880877 3.638664 3.421863 2.697832 3.100588 2.474706 0.000000 3.974960 4.794616 2.733724 2.103483 2.197949 1.104443 4.180365 2.893618 2.623208 3.332339 2.592857 3.089918 1.772448 0.000000 4.639169 6.848677 2.121710 4.935560 2.691817 3.886429 1.103860 3.401984 5.970808 5.335145 3.389497 2.295743 3.802607 4.534035 0.000000 5.833316 7.427927 2.181484 5.332431 2.844038 4.331497 1.119116 2.802617 5.975831 6.021901 2.966213 2.862434 4.661156 4.733363 1.800467 0.000000 6.018768 8.134331 2.119164 5.839517 3.413209 4.536253 1.104992 2.676162 6.684227 6.538914 3.965655 3.562990 4.519956 4.792699 1.785733 1.797494 0.000000 5.736044 6.822511 2.132481 4.099184 2.706942 2.869401 3.409741 1.104273 4.355017 5.340960 2.866870 3.764391 3.382502 2.224740 4.234555 3.829638 3.666839 0.000000 6.533007 8.115259 2.119389 5.450606 3.412811 4.074692 2.674002 1.104467 5.920327 6.535732 3.713539 4.210673 4.321326 3.742459 3.663194 3.118770 2.421238 1.780529 0.000000 6.404257 7.389695 2.174188 4.838993 2.831106 3.773908 2.797563 1.120017 4.987966 6.003093 2.566765 3.701261 4.433757 3.515499 3.816759 2.686982 3.123394 1.799036 1.799979 0.000000 4.516882 2.967854 5.529957 2.132421 4.325661 3.276691 6.781613 5.749518 1.104413 2.769697 4.126758 4.781025 3.978469 3.222023 6.937290 7.036851 7.638565 5.098446 6.752837 5.932709 0.000000 4.827102 4.141920 4.214345 2.110883 3.179535 2.536101 5.485517 4.172195 1.101749 3.350845 2.750727 3.925073 3.545783 2.235028 5.868023 5.635333 6.296063 3.560441 5.207645 4.212658 1.806591 0.000000 4.480021 2.924152 5.049163 2.136435 3.679800 3.269618 6.055629 5.384046 1.104257 2.738919 3.156277 3.967949 4.184374 3.535340 6.194537 6.067617 7.037825 5.029348 6.476535 5.315255 1.779968 1.805948 0.000000 1.380382 2.812333 5.912877 3.614641 4.851377 4.241151 6.451482 7.131503 4.815237 2.367398 5.452250 4.232819 3.841617 5.189749 5.794999 6.991393 7.291039 7.054478 7.895939 7.671973 5.020637 5.692829 4.988803 0.000000 1.6659886 0.4567112 0.3852457 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= 141 141 141 141 141 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 21986 LenC2= 4284 LenP2D= 13957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.42D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1141.82556157954 -1141.88478106334 -0.059219483794 -1141.96625844552 -0.081477382183 -1141.96148442754 0.004774017986 -1141.98190032830 -0.020415900768 -1141.98695126384 -0.005050935534 -1141.98708878741 -0.000137523571 -1141.98710527202 -0.000016484608 -1141.98710665177 -0.000001379752 -1141.98711159230 -0.000004940528 -1141.98711186258 -0.000000270286 -1141.98711181236 0.000000050218 -1141.98711188310 -0.000000070737 -1141.98711188919 -0.000000006086 -1141.98711188942 -0.000000000235 -1141.98711188945 -0.000000000032 -1141.98711188947 -0.000000000017 -1141.98711189 17 1.138675369052e+03 -4.150017600694e+03 1.142501273802e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.63308775e+00 6.98936267e-01 5.18966488e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.039913697 -0.019384188 0.016720616 0.015884096 0.014112372 -0.009303036 -0.006888376 -0.004207080 0.004462070 0.027814593 -0.024724297 -0.002950015 0.001971897 -0.009807393 0.003874999 0.008315971 0.001015014 0.003452800 -0.002137175 -0.010638115 0.002591665 -0.009939418 -0.004479665 0.012108568 0.002687115 -0.000046283 0.000092233 -0.011485122 0.034307584 -0.004225719 0.000830782 0.013105533 -0.009842834 0.001965153 -0.005607266 -0.000727004 -0.000332126 -0.007793504 0.002379864 -0.003920902 0.004521531 0.000938298 0.003983346 -0.003911029 -0.002767577 -0.003327107 0.009247742 -0.011270606 -0.004867756 0.000018501 0.003188123 0.005091194 0.001796994 0.003667051 -0.005284615 -0.002502178 -0.001082030 0.000700985 0.013285108 -0.007233574 0.000661734 0.007650492 0.005143396 -0.006334198 0.002457581 -0.003423889 0.007464281 -0.005293070 -0.001624904 0.017059346 -0.003124387 -0.004168493 0.039913697 0.010372272 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1142.00067287783 -1142.00078656280 -0.000113684964 -1142.00078644586 0.000000116934 -1142.00095539594 -0.000168950074 -1142.00095492958 0.000000466354 -1142.00095550693 -0.000000577347 -1142.00095572548 -0.000000218553 -1142.00095575427 -0.000000028785 -1142.00095575479 -0.000000000520 -1142.00095575488 -0.000000000089 -1142.00095575491 -0.000000000028 -1142.00095575 11 1.138118557051e+03 -4.130863553833e+03 1.133310533631e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.099969 -88.034682 -14.059674 -14.000829 -9.999072 -9.947845 -9.936884 -9.932993 -9.921171 -9.917873 -7.702463 -7.636673 -5.725668 -5.720249 -5.711867 -5.660456 -5.652774 -5.647631 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1.481586 5.096059 5.113569 5.143008 5.181336 5.201617 5.217637 7.318242 7.432556 22.396130 22.484449 22.530853 22.554293 22.584336 22.628714 31.453432 31.508707 191.547630 191.677682 121.095989 121.096143 22.047367 22.050315 15.959272 15.957591 15.957492 15.958304 15.957793 15.957968 18.390480 18.391211 17.450647 17.458433 17.471734 17.449823 17.463700 17.469189 1.871256 1.762121 1.905823 1.593714 2.118005 1.431338 1.682562 1.777125 1.473900 1.476336 1.310502 1.164771 1.205036 1.122019 1.428667 1.209678 1.439973 1.214000 1.502958 1.144689 1.373233 1.300221 1.171126 1.259354 1.388612 1.887639 1.857954 1.825750 1.900792 1.676672 1.965557 1.877017 1.979572 1.503757 1.512978 1.436859 1.429715 1.345891 1.172200 1.474922 1.038595 1.232617 1.224991 1.454723 1.242302 1.162204 1.076261 1.040711 1.402152 1.569169 1.223711 1.488290 1.358056 1.574250 1.534906 1.306823 1.663488 1.368282 1.284907 1.222290 1.930346 1.771738 2.147423 2.458185 2.374391 2.038680 2.062349 1.880522 2.170878 2.513142 2.312760 2.114720 2.683492 2.513868 2.725224 2.388358 2.724324 2.452096 2.588679 2.269228 2.337455 2.618663 2.353533 2.948329 2.649139 2.531978 2.772281 2.955026 2.818158 2.888521 3.030435 2.856341 2.792446 2.580256 2.656506 2.573933 2.654558 2.590789 2.691151 2.633395 2.624423 2.750453 2.664473 2.663304 2.646971 3.547852 3.802826 3.437457 13.841637 13.893612 13.856110 13.864500 13.915641 13.874011 29.690775 29.740876 57.394333 57.398198 57.388861 57.401205 57.396986 57.386536 80.071537 80.072385 495.075223 495.186400 1.138118557051D+03 PT2519.900S Wed May 3 06:58:54 2017 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 23 24 S S N N C C C C C C H H H H H H H H H H H H H H 0.083518 0.027762 -0.033389 0.028251 -0.355206 -0.424052 -0.637140 -0.657268 -0.626126 -0.603023 0.181802 0.261722 0.272738 0.243071 0.236332 0.192800 0.231942 0.241152 0.230323 0.195470 0.239134 0.230915 0.278274 0.160998 0.00000 -9.94785 -9.93688 -9.93299 -9.92117 -9.91787 -7.70246 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5.21764 7.31824 7.43256 22.39613 22.48445 22.53085 22.55429 22.58434 22.62871 31.45343 31.50871 191.54763 191.67768 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.09997 -88.03468 -14.05967 -14.00083 -9.99907 -9.94785 -9.93688 -9.93299 -9.92117 -9.91787 -7.70246 -7.63667 -5.72567 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-0.12270 0.07740 0.12011 -0.07377 0.04591 -0.05129 0.08446 0.09585 0.18600 0.02701 0.10428 -0.22394 0.40325 -0.01635 0.12898 -0.15613 0.03803 -0.04879 -0.02943 -0.07840 0.35840 0.01666 0.14680 1.10123 -0.24342 -0.75712 -0.56943 -0.19474 0.18426 0.25525 1.13923 -0.71053 0.00592 -0.51022 0.05489 0.05528 0.32763 -0.03546 0.05725 0.04945 -0.16659 0.06941 -0.05174 0.55317 -0.10879 -0.15890 -0.18783 -0.18024 0.06756 0.12337 0.01739 -0.00039 -0.01146 -0.08263 -0.11482 -0.42326 -0.17103 0.07291 0.02292 -0.01366 -0.01113 0.00246 -0.00383 0.01123 -0.02039 -0.00110 -0.03542 0.01677 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 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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|23 H 1S|2S|24 H 1S|2S 0.74104 1.22736 0.97730 1.00880 1.08044 0.86681 1.79763 1.78972 1.80891 0.21036 0.21237 0.20988 0.69944 0.58707 0.82692 0.60701 0.39724 0.95068 0.74104 1.22737 0.97740 1.00954 1.06284 0.87624 1.79051 1.80777 1.79774 0.21320 0.21015 0.21238 0.58539 0.80994 0.67041 0.37296 0.87581 0.73535 1.15936 0.83101 0.82971 0.71876 0.89475 0.98904 1.13453 0.06892 0.12832 0.32864 1.15922 0.83114 0.82823 0.64107 0.97713 0.95738 1.13290 0.04444 0.01736 0.34697 1.17436 0.81422 0.73409 0.61761 0.79805 0.94887 0.87860 0.01049 0.21817 0.12538 1.17435 0.81415 0.73617 0.64507 0.76157 0.96594 0.90087 0.04321 0.26852 0.12768 1.17431 0.81435 0.73488 0.68564 0.90137 0.88684 0.88383 0.19077 0.16930 0.17469 1.17430 0.81434 0.73443 0.68854 0.91080 0.83726 0.92653 0.19524 0.13164 0.20194 1.17427 0.81438 0.73762 0.69648 0.96302 0.75617 0.96422 0.20181 0.07790 0.22978 1.17464 0.81419 0.77324 0.64247 0.89554 0.82608 0.77378 0.16122 0.20068 0.27340 0.51148 0.29556 0.51386 0.24423 0.50975 0.22268 0.51570 0.24972 0.51341 0.25144 0.50931 0.29887 0.51293 0.26262 0.51549 0.26749 0.51283 0.25624 0.50823 0.29879 0.50623 0.22784 0.51394 0.27074 0.50625 0.23003 0.48786 0.35339 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 23 24 S S N N C C C C C C H H H H H H H H H H H H H H 0.001021 0.023969 -0.083030 0.064176 -0.319839 -0.437514 -0.615974 -0.615011 -0.615669 -0.535237 0.192956 0.241914 0.267577 0.234588 0.235147 0.191815 0.224449 0.217026 0.230928 0.192979 0.265931 0.215324 0.263721 0.158753 0.00000 -1.66616240e+00 6.55478308e-01 6.84514183e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2350 1.6661 0.1740 4.5542 -87.6686 -71.5171 -79.8191 -2.0853 3.7370 2.3042 -8.0004 8.1512 -0.1508 -2.0853 3.7370 2.3042 -177.9933 30.6964 12.0932 -18.7160 2.3648 11.5262 -37.9852 15.8750 2.5799 -2.6444 -3125.1347 -747.3331 -244.5643 53.7245 62.4281 45.4611 -2.9119 38.2561 -8.4918 -582.7978 -557.2560 -175.8588 5.9807 13.5104 27.4227 0 -1142.0009558 7.555E-9 2.992E-5 -5.9480852,6.0602037,-0.1121185,-1.55037,2.7783427,1.713141 C01 [X(C6H14N2S2)] -1.6661624 0.6554783 0.0684514 @ 0.000040335 0.000023477 -0.000021298 0.000060083 0.000045007 -0.000035267 0.000028213 -0.000008190 0.000009229 0.000092495 0.000038619 -0.000035915 -0.000025575 0.000006407 -0.000005819 -0.000068146 -0.000051558 0.000037990 -0.000007726 0.000007683 -0.000008202 0.000013801 -0.000026866 -0.000006207 0.000014096 -0.000000741 -0.000017479 -0.000145813 -0.000052583 0.000050975 -0.000001312 -0.000010619 0.000018670 0.000005785 0.000011750 0.000000776 0.000008459 -0.000001559 -0.000008833 0.000012309 -0.000006412 -0.000013730 -0.000014328 0.000004301 0.000005708 -0.000010138 0.000001597 0.000014495 0.000003345 0.000001596 -0.000003624 -0.000015666 0.000006116 0.000006828 0.000008556 0.000013404 0.000016015 -0.000000431 0.000005878 0.000008181 0.000017397 -0.000009531 -0.000011462 0.000008524 -0.000017458 -0.000001420 0.000007282 0.000007307 0.000006194 -0.000031547 0.000012375 -0.000005805 164.20759999999996 AuxInfo=1/0/N:7,8,9,5,6,10,3,4,1,2/E:(1,2)/CRV:6.3,10.1/rA:24SS1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4;s1s2s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000029372 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H14N2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.20759999999996 0 1 AuxInfo=1/0/N:7,8,9,5,6,10,3,4,1,2/E:(1,2)/CRV:6.3,10.1/rA:24SS1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4;s1s2s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22929.inp" -scrdir="/scratch/" chk=000029372-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 000029372 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 32 14 14 12 12 12 12 12 12 1 1 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 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 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 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| 0.000166 0.000045 0.041776 0.014840 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.621390e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 717.4335272955 144 320 144 48 48 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 24 24 24 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 0 0 164.20759999999996 AuxInfo=1/0/N:7,8,9,5,6,10,3,4,1,2/E:(1,2)/CRV:6.3,10.1/rA:24SS1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4;s1s2s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.114909 0.000000 4.584586 6.295343 0.000000 2.725406 2.730008 3.814995 0.000000 3.614957 4.895161 1.477431 2.521809 0.000000 2.994851 4.123015 2.494121 1.484892 1.551209 0.000000 5.210742 7.150735 1.477376 4.946053 2.470778 3.766959 0.000000 5.799271 7.125844 1.476267 4.470917 2.469037 3.184118 2.451504 0.000000 4.129935 3.047901 4.597940 1.481239 3.335085 2.536157 5.787095 4.870955 0.000000 1.865867 1.706674 4.697293 1.369121 3.381568 2.520811 5.609707 5.602349 2.448367 0.000000 4.353137 4.965869 2.166916 2.723900 1.119783 2.195486 2.997390 2.652250 3.043095 3.701445 0.000000 3.091104 4.657649 2.110663 2.787347 1.104565 2.166056 2.523775 3.385141 3.809126 3.202994 1.788530 0.000000 2.507531 4.385060 2.743522 2.133532 2.176940 1.102998 3.880876 3.638664 3.421862 2.697832 3.100588 2.474706 0.000000 3.974960 4.794616 2.733724 2.103483 2.197949 1.104443 4.180365 2.893618 2.623208 3.332339 2.592858 3.089919 1.772447 0.000000 4.639170 6.848677 2.121710 4.935559 2.691817 3.886428 1.103859 3.401984 5.970808 5.335146 3.389497 2.295743 3.802608 4.534035 0.000000 5.833316 7.427926 2.181483 5.332430 2.844038 4.331497 1.119116 2.802616 5.975830 6.021901 2.966212 2.862433 4.661156 4.733363 1.800466 0.000000 6.018769 8.134331 2.119164 5.839516 3.413210 4.536253 1.104993 2.676162 6.684227 6.538914 3.965655 3.562991 4.519957 4.792699 1.785733 1.797494 0.000000 5.736044 6.822511 2.132481 4.099184 2.706942 2.869401 3.409740 1.104272 4.355017 5.340960 2.866870 3.764391 3.382502 2.224740 4.234554 3.829637 3.666838 0.000000 6.533007 8.115259 2.119389 5.450606 3.412812 4.074692 2.674002 1.104468 5.920327 6.535732 3.713539 4.210673 4.321327 3.742460 3.663193 3.118769 2.421238 1.780529 0.000000 6.404257 7.389695 2.174188 4.838992 2.831106 3.773907 2.797563 1.120017 4.987965 6.003093 2.566764 3.701261 4.433757 3.515499 3.816759 2.686982 3.123394 1.799035 1.799979 0.000000 4.516882 2.967854 5.529958 2.132422 4.325660 3.276691 6.781613 5.749517 1.104414 2.769697 4.126758 4.781026 3.978469 3.222023 6.937290 7.036851 7.638565 5.098446 6.752838 5.932708 0.000000 4.827102 4.141920 4.214346 2.110883 3.179535 2.536102 5.485517 4.172195 1.101748 3.350845 2.750728 3.925074 3.545783 2.235029 5.868024 5.635333 6.296063 3.560441 5.207646 4.212658 1.806591 0.000000 4.480021 2.924152 5.049163 2.136435 3.679799 3.269618 6.055629 5.384046 1.104257 2.738918 3.156277 3.967950 4.184374 3.535340 6.194537 6.067616 7.037825 5.029349 6.476535 5.315254 1.779968 1.805948 0.000000 1.380381 2.812333 5.912877 3.614641 4.851377 4.241151 6.451481 7.131503 4.815237 2.367398 5.452251 4.232819 3.841617 5.189749 5.795000 6.991393 7.291040 7.054478 7.895939 7.671973 5.020638 5.692830 4.988803 0.000000 C6H14N2S2 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 0 0 164.20759999999996 AuxInfo=1/0/N:7,8,9,5,6,10,3,4,1,2/E:(1,2)/CRV:6.3,10.1/rA:24SS1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4;s1s2s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.6659887 0.4567112 0.3852457 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= 4656 NPrTT= 21986 LenC2= 4284 LenP2D= 13957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.42D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1141.85187194956 -1141.90524556677 -0.053373617207 -1141.97061341621 -0.065367849438 -1141.95991403924 0.010699376965 -1141.99395892948 -0.034044890237 -1142.00065540349 -0.006696474015 -1142.00083889910 -0.000183495610 -1142.00087248689 -0.000033587783 -1142.00087572584 -0.000003238948 -1142.00092222063 -0.000046494792 -1142.00092235652 -0.000000135891 -1142.00092228170 0.000000074816 -1142.00092238997 -0.000000108268 -1142.00092240099 -0.000000011019 -1142.00092240143 -0.000000000447 -1142.00092240144 -0.000000000007 -1142.00092240144 -0.000000000002 -1142.00092240 17 1.138118695810e+03 -4.130863829984e+03 1.133310684477e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 939524096 MDV= 884939303 LenX= 884939303 LenY= 884918126 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033373. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.14D-15 1.33D-09 XBig12= 2.86D+02 1.22D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.14D-15 1.33D-09 XBig12= 1.58D+02 3.99D+00. 72 vectors produced by pass 2 Test12= 6.14D-15 1.33D-09 XBig12= 8.06D-01 9.92D-02. 72 vectors produced by pass 3 Test12= 6.14D-15 1.33D-09 XBig12= 3.93D-04 2.72D-03. 37 vectors produced by pass 4 Test12= 6.14D-15 1.33D-09 XBig12= 4.08D-08 3.56D-05. 4 vectors produced by pass 5 Test12= 6.14D-15 1.33D-09 XBig12= 1.90D-12 1.39D-07. 2 vectors produced by pass 6 Test12= 6.14D-15 1.33D-09 XBig12= 4.07D-16 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 331 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.588 -1.310 116.154 13.501 -3.767 75.158 274.895 -13.373 205.414 49.640 -15.086 127.700 (Enter /mnt/data/applications/G09/g09/l716.exe) PT758.700S Wed May 3 07:02:14 2017 -88.09996 -88.03469 -14.05966 -14.00083 -9.99907 -9.94784 -9.93688 -9.93299 -9.92117 -9.91788 -7.70246 -7.63668 -5.72566 -5.72024 -5.71186 -5.66046 -5.65278 -5.64763 -0.89928 -0.84566 -0.73540 -0.70324 -0.64950 -0.64584 -0.64394 -0.59918 -0.53534 -0.50340 -0.46136 -0.43973 -0.43401 -0.41303 -0.40573 -0.39631 -0.38302 -0.36443 -0.35962 -0.35488 -0.34474 -0.33706 -0.33229 -0.31451 -0.30729 -0.30280 -0.22283 -0.19452 -0.17821 -0.17056 -0.05384 -0.02287 0.02118 0.05467 0.07063 0.07871 0.08550 0.09816 0.10482 0.10754 0.12429 0.13235 0.13581 0.14964 0.15991 0.16245 0.17085 0.18194 0.19243 0.19527 0.20131 0.20838 0.22235 0.24052 0.24136 0.26791 0.27469 0.27973 0.29711 0.32162 0.33215 0.33385 0.34342 0.35820 0.36932 0.38122 0.39229 0.40642 0.41704 0.43072 0.45644 0.46805 0.51200 0.54503 0.55695 0.56646 0.59864 0.62379 0.64223 0.64362 0.67997 0.72152 0.76499 0.78077 0.80136 0.83223 0.85148 0.86742 0.87985 0.91169 0.92879 0.96077 0.99352 1.01585 1.04497 1.06308 1.07668 1.08367 1.09858 1.11572 1.12354 1.13939 1.21163 1.22496 1.26601 1.33577 1.41090 1.48159 5.09605 5.11357 5.14301 5.18134 5.20161 5.21764 7.31824 7.43255 22.39613 22.48446 22.53086 22.55430 22.58433 22.62872 31.45344 31.50871 191.54763 191.67768 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 23 24 S S N N C C C C C C H H H H H H H H H H H H H H 0.001062 0.023952 -0.083059 0.064175 -0.319766 -0.437434 -0.616013 -0.614999 -0.615644 -0.535252 0.192939 0.241882 0.267557 0.234544 0.235156 0.191830 0.224459 0.217031 0.230920 0.192982 0.265924 0.215304 0.263715 0.158736 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 0.159798 0.023952 -0.083059 0.064175 0.115055 0.064667 0.035432 0.025933 0.129298 -0.535252 0.00000 -1.69968596e+00 -5.67170897e-01 -1.40108886e-02 1.51588394e+02 -1.30974393e+00 1.16154072e+02 1.35007822e+01 -3.76689046e+00 7.51584425e+01 -14.2527 -6.8681 -0.0039 -0.0030 -0.0021 10.6890 27.3945 40.1401 47.7381 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 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|A|A|A|A|A|A 25.4171 40.1235 47.5897 92.9370 114.6587 143.0006 193.4596 214.4761 225.8490 258.9877 283.7818 300.0731 308.6964 346.4450 388.6025 412.6650 432.3795 459.7368 544.4083 597.0130 784.4317 804.6636 831.2298 882.8053 974.6054 1018.3890 1036.7878 1040.4215 1059.4276 1087.3652 1101.7543 1113.0434 1139.0882 1175.3958 1224.6115 1263.7350 1273.2290 1297.0222 1320.8610 1370.8257 1396.3927 1420.9167 1442.2424 1445.7881 1455.9372 1462.4369 1468.3251 1473.0988 1475.6795 1482.0220 1486.3382 1506.5231 2466.4379 2853.8224 2856.6120 2874.1514 2988.6263 3016.8146 3022.7858 3025.3324 3045.2966 3074.2912 3078.1070 3083.4537 3085.6193 3111.0675 2.9165 4.2781 4.9265 1.9125 1.3169 2.8186 2.1779 1.0756 1.4029 4.3929 4.1102 1.2038 3.4263 2.6005 3.9812 2.8619 2.6974 2.9042 8.0534 4.5715 1.1698 2.2990 2.2311 3.0190 3.4370 2.7570 1.5476 1.9055 2.4475 1.2666 1.6008 1.3095 1.5182 1.8600 3.1804 2.1234 2.1619 1.2027 1.3288 1.3597 1.8627 1.1397 1.1307 1.0636 1.2501 1.0796 1.0752 1.0612 1.0539 1.0997 1.0550 1.3321 1.0376 1.0593 1.0635 1.0606 1.0331 1.0625 1.0735 1.0720 1.0879 1.1010 1.1011 1.1007 1.1034 1.1019 0.0011 0.0041 0.0066 0.0097 0.0102 0.0340 0.0480 0.0292 0.0422 0.1736 0.1950 0.0639 0.1924 0.1839 0.3542 0.2871 0.2971 0.3617 1.4063 0.9600 0.4241 0.8771 0.9083 1.3863 1.9235 1.6846 0.9801 1.2153 1.6185 0.8823 1.1448 0.9558 1.1607 1.5140 2.8101 1.9980 2.0649 1.1921 1.3660 1.5054 2.1399 1.3558 1.3858 1.3099 1.5612 1.3604 1.3658 1.3568 1.3522 1.4231 1.3732 1.7814 3.7191 5.0831 5.1133 5.1620 5.4369 5.6976 5.7793 5.7807 5.9444 6.1312 6.1470 6.1657 6.1896 6.2836 0.5891 0.2445 0.4589 0.9079 0.4998 0.9854 1.1379 0.6317 1.0269 1.5417 3.7292 34.6996 9.5331 15.6921 10.6547 6.4784 0.8558 10.0647 1.5829 10.0627 11.5460 29.4052 6.0015 60.3299 79.2981 8.7095 25.7209 13.4992 36.7323 5.2384 59.9717 0.6836 1.2856 22.1826 17.5844 13.7202 46.3504 15.6619 0.3767 3.3461 124.9838 2.7007 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