Gaussian 09 GINC-KIMIK2080 CBGUSER 000084712 EM64L-G09RevD.01 14-Jun-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 166.17869999999994 1 1 AuxInfo=1/0/N:8,10,4,11,12,7,9,5,3,6,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24SNC3CC3C3C3CC3CC3C3HHHHHHHHHHHH/rB:;s2;s2;s1s2;s1s3;s3;s4;s6;s5;s7;s9s11;s4;s4;s7;s8;s8;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9450.inp" -scrdir="/scratch/" chk=000084712.chk nprocshared=4 mem=3GB #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 000084712 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 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 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 R24 R25 1 1 2 2 2 3 3 4 4 4 5 6 7 7 8 8 8 9 9 10 10 10 11 11 12 5 6 3 4 5 6 7 8 13 14 10 9 11 15 16 17 18 12 19 20 21 22 12 23 24 1.7095 1.7272 1.3765 1.4458 1.3152 1.3894 1.4021 1.5157 1.0944 1.0956 1.472 1.4018 1.3983 1.0849 1.0939 1.0943 1.0947 1.3995 1.0853 1.0936 1.0947 1.0954 1.3946 1.0868 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 4 2 2 6 2 2 2 8 8 13 1 1 2 1 1 3 3 3 11 4 4 4 16 16 17 6 6 12 5 5 5 20 20 21 7 7 12 9 9 11 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 6 4 5 5 6 7 7 8 13 14 13 14 14 2 10 10 3 9 9 11 15 15 16 17 18 17 18 18 12 19 19 20 21 22 21 22 22 12 23 23 11 24 24 91.9719 123.0647 114.9979 121.9374 112.7688 126.3179 120.9133 109.4452 110.892 110.6259 110.7582 110.0024 105.0551 111.3676 122.511 126.1213 108.8937 129.9602 121.1461 118.1365 122.9068 118.9547 111.8125 110.2206 111.1745 108.0256 107.4936 107.9622 117.8408 121.4754 120.6838 111.3497 110.6415 112.0129 108.5027 106.9676 107.171 120.8266 119.5444 119.6289 121.1368 119.3504 119.5129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 5 5 4 4 5 5 3 3 3 5 5 5 3 3 4 4 2 2 7 7 2 2 6 6 2 2 2 13 13 13 14 14 14 1 1 1 2 2 2 1 1 3 3 3 3 15 15 6 6 19 19 7 7 23 23 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 5 5 6 6 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 2 10 3 9 6 7 6 7 8 13 14 8 13 14 1 10 1 10 1 9 1 9 11 15 11 15 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 12 19 12 19 12 23 12 23 11 24 11 24 9 24 9 24 -0.0132 -179.9339 0.0061 -179.9932 -179.9925 0.0225 -0.0124 -179.9974 -90.0037 32.4809 148.632 90.0176 -147.4978 -31.3467 0.017 179.9342 179.9973 -0.0855 0.0019 -179.9987 179.9878 -0.0128 -179.9986 0.5241 0.0176 -179.4598 -59.0684 -179.2415 61.0808 178.3672 58.1941 -61.4836 62.6718 -57.5013 -177.179 124.8106 -114.4354 5.0749 -55.098 65.656 -174.8337 179.9995 -0.0021 0.0002 179.9987 -0.0103 -179.8805 179.4883 -0.3819 0.0071 179.9641 -179.9914 -0.0344 -0.002 -179.9589 179.8681 -0.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 144 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= 5050 NPrTT= 25040 LenC2= 4808 LenP2D= 16499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.62D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00419 0.00669 0.01106 0.01762 0.01784 0.01962 0.02017 0.02069 0.02085 0.02093 0.02111 0.02126 0.02138 0.02194 0.02549 0.04350 0.05448 0.05498 0.05837 0.07359 0.07467 0.09572 0.12709 0.15759 0.15828 0.16000 0.16000 0.16000 0.16000 0.16037 0.16050 0.16118 0.16228 0.22010 0.22171 0.22292 0.23235 0.24296 0.24880 0.25103 0.26184 0.26700 0.31856 0.33166 0.34206 0.34234 0.34281 0.34323 0.34326 0.34378 0.34406 0.34773 0.35165 0.35212 0.35383 0.35473 0.35787 0.38645 0.41170 0.41721 0.45566 0.45833 0.46036 0.47559 0.49411 0.64864 RFO step: Lambda=-3.09681511D-07. 1 2 0.00119568 0.00000089 0.00000080 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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 3.36044 3.43420 2.69514 2.83640 2.55712 2.68508 2.67070 2.91176 2.08405 2.08091 2.82257 2.65734 2.65982 2.06606 2.08525 2.08510 2.08376 2.66706 2.06608 2.08806 2.09159 2.07984 2.68654 2.06707 2.06705 1.56578 2.12244 2.00963 2.15024 1.95561 2.22323 2.10430 1.95516 1.86651 1.88187 1.94732 1.93846 1.87037 1.96706 2.12648 2.18960 1.92668 2.22898 2.12752 2.05514 2.12678 2.10126 1.94945 1.90134 1.95376 1.88249 1.88991 1.88450 2.04802 2.12532 2.10984 1.94622 1.93963 1.93531 1.88247 1.88142 1.87596 2.11813 2.08118 2.08388 2.11326 2.08272 2.08721 0.00039 3.13174 0.00382 -3.13598 3.10575 -0.04660 0.00768 3.13851 -1.40643 0.73225 2.73871 1.68808 -2.45643 -0.44997 -0.00464 -3.13555 -3.10194 0.05034 -0.00700 3.13292 -3.13866 0.00126 -3.13050 0.01072 -0.00049 3.14073 -1.08369 3.12181 1.03898 3.10744 1.02976 -1.05307 1.02184 -1.05584 -3.13867 2.21289 -1.96930 0.11616 -0.94030 1.16070 -3.03703 3.13888 -0.00112 -0.00073 -3.14073 -0.00074 3.14080 3.14122 -0.00043 -0.00051 -3.14092 3.13951 -0.00090 0.00127 -3.14151 -3.14026 0.00014 -0.00006 -0.00015 0.00000 -0.00011 0.00018 0.00017 0.00000 0.00005 0.00003 0.00001 0.00004 0.00005 0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00006 0.00001 0.00001 0.00005 0.00001 -0.00003 0.00002 -0.00004 0.00003 0.00001 0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00003 0.00004 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00003 -0.00003 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00002 -0.00003 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00003 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00044 -0.00044 -0.00019 -0.00030 -0.00024 0.00002 0.00011 0.00003 -0.00008 0.00009 0.00006 0.00014 0.00005 -0.00004 0.00002 -0.00006 0.00004 -0.00005 -0.00002 -0.00003 -0.00004 0.00000 0.00000 -0.00002 0.00001 0.00020 0.00003 0.00008 -0.00010 -0.00002 0.00006 -0.00004 -0.00012 0.00006 0.00018 0.00024 -0.00015 -0.00020 -0.00011 -0.00015 0.00026 -0.00015 0.00015 -0.00001 0.00001 0.00018 -0.00019 -0.00005 0.00020 0.00026 -0.00009 -0.00018 -0.00016 0.00002 0.00005 -0.00006 0.00014 0.00006 0.00008 0.00003 -0.00022 -0.00012 0.00001 -0.00004 0.00003 0.00001 -0.00010 0.00009 0.00031 0.00035 -0.00038 0.00008 0.00026 -0.00005 -0.00014 -0.00044 -0.00002 0.00024 0.00012 0.00041 0.00067 0.00055 -0.00016 -0.00021 -0.00056 -0.00061 0.00036 -0.00006 0.00064 0.00022 0.00017 0.00004 -0.00016 -0.00028 -0.00035 -0.00034 -0.00044 -0.00051 -0.00050 -0.00059 -0.00032 -0.00031 -0.00040 0.00025 0.00043 0.00038 0.00031 0.00049 0.00043 -0.00060 -0.00044 -0.00009 0.00007 -0.00001 -0.00011 0.00011 0.00001 -0.00008 0.00003 -0.00024 -0.00012 0.00014 0.00002 0.00023 0.00012 0.00001 -0.00026 0.00002 -0.00004 0.00029 0.00032 -0.00008 0.00000 0.00014 -0.00005 0.00000 -0.00002 -0.00004 0.00005 0.00004 0.00006 0.00002 0.00000 0.00004 0.00004 0.00004 0.00007 0.00007 0.00004 0.00001 -0.00006 -0.00009 -0.00015 0.00025 -0.00010 -0.00001 0.00011 0.00028 0.00018 -0.00005 -0.00011 -0.00026 -0.00005 0.00014 -0.00015 0.00002 0.00017 0.00004 -0.00022 -0.00001 -0.00007 0.00007 -0.00010 0.00005 -0.00001 0.00006 -0.00001 0.00003 0.00011 -0.00016 0.00005 0.00008 0.00002 -0.00020 -0.00001 0.00009 0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00002 -0.00003 0.00080 0.00059 -0.00077 -0.00045 0.00030 0.00060 0.00002 0.00032 0.00133 0.00149 0.00150 0.00163 0.00179 0.00180 -0.00063 -0.00041 -0.00091 -0.00069 0.00058 0.00028 0.00030 0.00000 -0.00019 0.00002 0.00013 0.00034 -0.00066 -0.00070 -0.00076 -0.00101 -0.00105 -0.00111 -0.00070 -0.00074 -0.00080 0.00220 0.00226 0.00217 0.00196 0.00202 0.00193 -0.00056 -0.00019 -0.00020 0.00016 -0.00007 -0.00014 -0.00027 -0.00035 0.00027 0.00028 -0.00010 -0.00008 -0.00014 -0.00015 -0.00006 -0.00007 -0.00043 -0.00070 -0.00018 -0.00034 0.00006 0.00034 0.00004 0.00004 0.00006 0.00004 0.00006 0.00012 0.00000 0.00001 0.00007 -0.00001 0.00005 -0.00005 0.00003 0.00000 0.00000 0.00007 0.00007 0.00002 0.00002 0.00014 -0.00006 -0.00007 0.00015 -0.00012 0.00005 0.00007 0.00016 0.00023 0.00013 0.00013 -0.00041 -0.00024 0.00003 -0.00030 0.00028 0.00002 0.00020 -0.00022 0.00000 0.00012 -0.00012 -0.00015 0.00026 0.00025 -0.00004 -0.00019 -0.00013 0.00013 -0.00012 -0.00001 0.00022 0.00009 -0.00012 0.00003 -0.00013 -0.00010 0.00000 -0.00006 0.00006 0.00002 -0.00008 0.00006 0.00110 0.00094 -0.00114 -0.00036 0.00056 0.00055 -0.00012 -0.00013 0.00131 0.00173 0.00163 0.00203 0.00246 0.00236 -0.00079 -0.00062 -0.00148 -0.00130 0.00094 0.00021 0.00095 0.00022 -0.00002 0.00007 -0.00003 0.00006 -0.00101 -0.00104 -0.00119 -0.00152 -0.00154 -0.00170 -0.00102 -0.00105 -0.00120 0.00245 0.00270 0.00255 0.00227 0.00251 0.00236 -0.00116 -0.00063 -0.00030 0.00023 -0.00008 -0.00025 -0.00016 -0.00034 0.00019 0.00031 -0.00033 -0.00021 0.00000 -0.00013 0.00017 0.00005 3.36001 3.43350 2.69496 2.83607 2.55718 2.68542 2.67073 2.91179 2.08410 2.08096 2.82263 2.65746 2.65982 2.06607 2.08532 2.08509 2.08381 2.66701 2.06610 2.08806 2.09160 2.07991 2.68661 2.06709 2.06707 1.56592 2.12238 2.00957 2.15039 1.95549 2.22327 2.10438 1.95532 1.86675 1.88200 1.94745 1.93805 1.87013 1.96708 2.12617 2.18988 1.92670 2.22918 2.12730 2.05514 2.12690 2.10115 1.94930 1.90160 1.95401 1.88246 1.88972 1.88436 2.04815 2.12521 2.10983 1.94644 1.93971 1.93520 1.88249 1.88130 1.87585 2.11813 2.08111 2.08394 2.11328 2.08264 2.08727 0.00150 3.13268 0.00268 -3.13634 3.10631 -0.04605 0.00756 3.13839 -1.40512 0.73399 2.74034 1.69011 -2.45397 -0.44761 -0.00543 -3.13617 -3.10341 0.04904 -0.00606 3.13313 -3.13772 0.00148 -3.13052 0.01078 -0.00052 3.14078 -1.08470 3.12077 1.03779 3.10593 1.02822 -1.05477 1.02082 -1.05689 -3.13987 2.21535 -1.96660 0.11871 -0.93803 1.16320 -3.03467 3.13772 -0.00176 -0.00102 -3.14051 -0.00082 3.14054 3.14106 -0.00076 -0.00033 -3.14061 3.13917 -0.00111 0.00127 3.14155 -3.14009 0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000034 0.005048 0.001196 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.970821e-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 R24 R25 1 1 2 2 2 3 3 4 4 4 5 6 7 7 8 8 8 9 9 10 10 10 11 11 12 5 6 3 4 5 6 7 8 13 14 10 9 11 15 16 17 18 12 19 20 21 22 12 23 24 1.7783 1.8173 1.4262 1.501 1.3532 1.4209 1.4133 1.5408 1.1028 1.1012 1.4936 1.4062 1.4075 1.0933 1.1035 1.1034 1.1027 1.4113 1.0933 1.105 1.1068 1.1006 1.4217 1.0938 1.0938 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 5 3 3 4 2 2 6 2 2 2 8 8 13 1 1 2 1 1 3 3 3 11 4 4 4 16 16 17 6 6 12 5 5 5 20 20 21 7 7 12 9 9 11 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 6 4 5 5 6 7 7 8 13 14 13 14 14 2 10 10 3 9 9 11 15 15 16 17 18 17 18 18 12 19 19 20 21 22 21 22 22 12 23 23 11 24 24 89.7123 121.6066 115.1435 123.1999 112.0479 127.3815 120.5677 112.0223 106.9433 107.8234 111.5732 111.0655 107.1644 112.704 121.8382 125.4549 110.3905 127.7112 121.8981 117.7508 121.8556 120.3935 111.6954 108.9386 111.9422 107.8588 108.2837 107.9738 117.3427 121.7721 120.8852 111.51 111.1325 110.8852 107.8575 107.7977 107.4843 121.3597 119.2427 119.3976 121.0809 119.3309 119.5882 -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 = -0.0001|-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 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 6 6 5 5 4 4 5 5 3 3 3 5 5 5 3 3 4 4 2 2 7 7 2 2 6 6 2 2 2 13 13 13 14 14 14 1 1 1 2 2 2 1 1 3 3 3 3 15 15 6 6 19 19 7 7 23 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 5 5 6 6 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 2 10 3 9 6 7 6 7 8 13 14 8 13 14 1 10 1 10 1 9 1 9 11 15 11 15 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 12 19 12 19 12 23 12 23 11 24 11 24 9 24 9 0.0224 179.4356 0.219 -179.6782 177.9466 -2.67 0.4403 179.8237 -80.5822 41.9551 156.9165 96.7199 -140.7428 -25.7814 -0.2659 -179.654 -177.7279 2.8841 -0.4012 179.5029 -179.8322 0.072 -179.3644 0.6141 -0.0282 179.9504 -62.091 178.8665 59.5292 178.0434 59.001 -60.3364 58.5473 -60.4952 -179.8325 126.7894 -112.8325 6.6555 -53.8751 66.5029 -174.009 179.8447 -0.0644 -0.0418 -179.9509 -0.0424 179.9544 179.9787 -0.0244 -0.0294 -179.9616 179.8805 -0.0516 0.073 180.0049 -179.9239 -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 0 0 166.17869999999994 AuxInfo=1/0/N:8,10,4,11,12,7,9,5,3,6,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24SNC3CC3C3C3CC3CC3C3HHHHHHHHHHHH/rB:;s2;s2;s1s2;s1s3;s3;s4;s6;s5;s7;s9s11;s4;s4;s7;s8;s8;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.508088 0.000000 2.543161 1.376536 0.000000 3.905387 1.445808 2.481305 0.000000 1.709545 1.315150 2.270358 2.414889 0.000000 1.727182 2.303388 1.389384 3.677022 2.471619 0.000000 3.895209 2.479339 1.402143 2.996909 3.608754 2.428589 0.000000 4.626810 2.418005 3.266707 1.515694 3.207981 4.406242 3.605090 0.000000 2.838685 3.619853 2.431067 4.899084 3.867981 1.401784 2.834756 5.552655 0.000000 2.791873 2.485768 3.685169 2.947984 1.472049 3.919250 4.948708 3.548395 5.301241 0.000000 4.482589 3.709710 2.402164 4.388854 4.658540 2.775630 1.398299 4.920173 2.433457 6.087187 0.000000 4.071327 4.143325 2.774413 5.160742 4.757711 2.399158 2.428693 5.741457 1.399493 6.229587 1.394555 0.000000 4.562583 2.101598 2.660710 1.094439 3.259745 3.992273 2.693544 2.161248 5.032917 3.925858 4.054821 5.031711 0.000000 4.242281 2.099201 3.327583 1.095585 2.594282 4.365385 3.976766 2.152595 5.665088 2.602915 5.352348 6.052731 1.738104 0.000000 4.727718 2.813820 2.189931 2.772517 4.096818 3.426449 1.084884 3.256909 3.919171 5.264510 2.144998 3.401247 2.178163 3.757067 0.000000 4.439580 2.691366 3.679945 2.173976 3.040888 4.569157 4.301849 1.093926 5.784707 3.091779 5.557988 6.182978 3.081081 2.531236 4.155243 0.000000 5.665086 3.369657 4.225398 2.154390 4.158247 5.438951 4.374307 1.094305 6.561859 4.283714 5.691388 6.643987 2.490134 2.474924 3.798928 1.770604 0.000000 4.763089 2.697881 3.088723 2.166683 3.640509 4.220781 3.138397 1.094748 5.170561 4.284765 4.308914 5.182491 2.525358 3.070273 2.783166 1.764971 1.770557 0.000000 3.103412 4.478609 3.419429 5.834945 4.473173 2.175230 3.920051 6.477387 1.085314 5.814990 3.417127 2.164870 6.044345 6.529536 5.004371 6.595235 7.517748 6.122199 0.000000 3.545566 2.815380 4.087848 2.906474 2.129598 4.505287 5.228398 3.043492 5.885168 1.093646 6.441077 6.712211 3.976344 2.574658 5.399770 2.350975 3.672440 3.855133 6.462280 0.000000 3.472755 2.866126 4.109200 3.028737 2.121654 4.475938 5.271778 3.898392 5.847624 1.094694 6.462779 6.700216 3.846766 2.344485 5.476069 3.638452 4.450118 4.762840 6.401429 1.776030 0.000000 2.835671 3.372393 4.398419 4.019208 2.139034 4.313190 5.746439 4.537286 5.611098 1.095360 6.762690 6.704650 4.989678 3.689555 6.185431 3.946088 5.295295 5.204737 5.935697 1.759279 1.762432 0.000000 5.567573 4.617311 3.390750 5.077957 5.661099 3.862420 2.152945 5.510393 3.412108 7.057566 1.086830 2.150486 4.573633 6.057619 2.459434 6.252081 6.147647 4.808878 4.306690 7.352351 7.386120 7.785085 0.000000 4.978224 5.229969 3.861517 6.231894 5.806123 3.387637 3.407870 6.772756 2.152187 7.275103 2.149497 1.087135 6.052162 7.130057 4.286938 7.217256 7.654939 6.148809 2.486227 7.770769 7.752245 7.696830 2.467407 0.000000 1.3107613 0.7669532 0.5076898 -10.10219 -10.06963 -10.06679 -10.06675 -10.05557 -10.05467 -10.03347 -7.90774 -5.92926 -5.92367 -5.91913 -1.14380 -0.97973 -0.94740 -0.88786 -0.86713 -0.83864 -0.81567 -0.75905 -0.74746 -0.71511 -0.68618 -0.64592 -0.62805 -0.60782 -0.58758 -0.57359 -0.56711 -0.54427 -0.54317 -0.53992 -0.51912 -0.51565 -0.50497 -0.48233 -0.47407 -0.46582 -0.46443 -0.46226 -0.44614 -0.38714 -0.37356 -0.24520 -0.19139 -0.17626 -0.16078 -0.09757 -0.07002 -0.05793 -0.04539 -0.03835 -0.03220 -0.02509 -0.02083 -0.00822 0.00298 0.01007 0.01748 0.01762 0.03234 0.03867 0.05521 0.05676 0.07222 0.07968 0.08840 0.09640 0.10358 0.11844 0.12014 0.13531 0.14548 0.15537 0.16287 0.17034 0.18117 0.19552 0.20348 0.21818 0.22392 0.23001 0.23023 0.23436 0.24516 0.25180 0.25858 0.27352 0.28353 0.28712 0.30283 0.30903 0.31478 0.36102 0.38034 0.38448 0.38884 0.42567 0.44975 0.47209 0.48443 0.48891 0.52679 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.30256 -14.25818 -10.16323 -10.11850 -10.10318 -10.10219 -10.06963 -10.06679 -10.06675 -10.05557 -10.05467 -10.03347 -7.90774 -5.92926 -5.92367 -5.91913 -1.14380 -0.97973 -0.94740 -0.88786 -0.86713 -0.83864 -0.81567 -0.75905 -0.74746 -0.71511 -0.68618 -0.64592 -0.62805 -0.60782 -0.58758 -0.57359 -0.56711 -0.54427 -0.54317 -0.53992 -0.51912 -0.51565 -0.50497 -0.48233 -0.47407 -0.46582 -0.46443 -0.46226 -0.44614 -0.38714 -0.37356 -0.24520 -0.19139 -0.17626 -0.16078 -0.09757 -0.07002 -0.05793 -0.04539 -0.03835 -0.03220 -0.02509 -0.02083 -0.00822 0.00298 0.01007 0.01748 0.01762 0.03234 0.03867 0.05521 0.05676 0.07222 0.07968 0.08840 0.09640 0.10358 0.11844 0.12014 0.13531 0.14548 0.15537 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74107 1.22728 0.97868 1.00508 1.10773 0.86295 1.79106 1.80056 1.80547 0.21093 0.20877 0.20858 0.61902 0.75051 0.80431 0.20858 0.45437 0.74696 1.15914 0.83090 0.84012 0.66949 1.02216 1.02197 1.08402 0.06477 0.04130 0.36153 1.17422 0.81394 0.76693 0.18475 0.81815 0.96365 0.86496 -0.10093 -0.30107 0.17134 1.17421 0.81422 0.73626 0.65323 0.91606 0.81917 0.94660 0.16328 0.09554 0.10793 1.17433 0.81405 0.77767 0.44832 0.96418 0.84622 0.79146 -0.04645 0.05798 0.21819 1.17421 0.81388 0.74385 0.66542 0.94658 0.87174 0.85969 0.04125 0.02973 0.27372 1.17431 0.81407 0.75221 0.53600 0.92930 0.93270 0.78207 0.04000 0.14380 0.22693 1.17417 0.81438 0.72599 0.68137 0.94471 0.93393 0.86444 0.20378 0.19756 0.10388 1.17435 0.81407 0.75446 0.54822 0.89448 0.96478 0.76787 -0.00124 0.13279 0.19235 1.17408 0.81433 0.72379 0.71256 0.84733 0.97401 0.96001 0.09359 0.21832 0.19029 1.17439 0.81407 0.76077 0.53766 0.92777 0.94981 0.74051 0.02223 0.06992 0.20852 1.17440 0.81410 0.76210 0.53576 0.96686 0.90925 0.74067 0.14374 -0.04201 0.20630 0.51332 0.21972 0.51431 0.21979 0.51498 0.21262 0.51326 0.25884 0.50814 0.22359 0.51120 0.23974 0.51218 0.20924 0.50416 0.21918 0.50219 0.21491 0.50357 0.21192 0.51332 0.21553 0.51286 0.21279 3.1382 -0.2682 -0.4212 3.1777 -41.2616 -58.7460 -77.3484 0.5158 -2.0292 1.8986 17.8571 0.3727 -18.2297 0.5158 -2.0292 1.8986 -26.8038 -38.8876 -7.1524 -4.8120 -5.2559 -1.6246 1.2254 -12.6089 -2.2642 -3.9315 -1401.9655 -930.9842 -159.3996 24.3459 -24.8848 -14.0818 9.4164 -8.6724 -5.6049 -366.2060 -325.8444 -198.8246 5.1495 -2.0005 -7.0784 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.17869999999994 AuxInfo=1/0/N:8,10,4,11,12,7,9,5,3,6,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24SNC3CC3C3C3CC3CC3C3HHHHHHHHHHHH/rB:;s2;s2;s1s2;s1s3;s3;s4;s6;s5;s7;s9s11;s4;s4;s7;s8;s8;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.617412 0.000000 2.668491 1.426206 0.000000 4.071075 1.500961 2.555531 0.000000 1.778270 1.353171 2.346298 2.511615 0.000000 1.817302 2.361012 1.420884 3.778234 2.536214 0.000000 4.026971 2.545358 1.413273 3.075293 3.699699 2.461445 0.000000 4.862463 2.522192 3.306841 1.540835 3.413426 4.502760 3.578901 0.000000 2.899361 3.689876 2.471416 5.011101 3.934094 1.406203 2.882757 5.630204 0.000000 2.862777 2.531166 3.777890 3.042331 1.493638 4.007860 5.057399 3.822405 5.389865 0.000000 4.592806 3.777628 2.414726 4.476051 4.743220 2.791340 1.407517 4.896106 2.466714 6.191909 0.000000 4.155389 4.220480 2.805661 5.270589 4.838370 2.406751 2.466760 5.771433 1.411350 6.331811 1.421658 0.000000 4.665061 2.105685 2.699320 1.102829 3.288672 4.045603 2.782998 2.200004 5.113286 3.950191 4.153892 5.133190 0.000000 4.359739 2.115956 3.406137 1.101173 2.625715 4.458103 4.085090 2.192368 5.776629 2.606842 5.470820 6.179659 1.773581 0.000000 4.859718 2.863522 2.196285 2.820765 4.179425 3.462829 1.093310 3.174573 3.975984 5.363292 2.175673 3.456232 2.275775 3.850835 0.000000 4.727869 2.821311 3.747889 2.202020 3.305657 4.703689 4.290091 1.103468 5.890589 3.458855 5.543350 6.228154 3.122079 2.550413 4.084501 0.000000 5.897783 3.462573 4.264274 2.166845 4.352311 5.533533 4.348401 1.103388 6.638764 4.553809 5.665130 6.672824 2.519717 2.520844 3.715438 1.783784 0.000000 4.999034 2.804912 3.100266 2.204503 3.848290 4.295499 3.052393 1.102678 5.218991 4.560930 4.223383 5.166125 2.573240 3.117744 2.631145 1.788015 1.784448 0.000000 3.134957 4.549815 3.468320 5.952348 4.532914 2.189017 3.976063 6.576386 1.093320 5.897289 3.460176 2.184358 6.123372 6.640031 5.069263 6.728695 7.616065 6.197442 0.000000 3.639634 2.852713 4.178870 2.957525 2.159203 4.604455 5.335762 3.323257 5.989944 1.104953 6.551484 6.827566 3.996213 2.484053 5.493177 2.735637 3.953321 4.161004 6.565464 0.000000 3.545652 2.922826 4.209960 3.150627 2.155933 4.567163 5.391625 4.188791 5.938043 1.106823 6.575921 6.807232 3.870360 2.424918 5.588901 4.017963 4.741599 5.033741 6.482244 1.787746 0.000000 2.868637 3.414772 4.484078 4.114108 2.148109 4.391180 5.846264 4.807853 5.685004 1.100603 6.855819 6.791773 5.016305 3.704047 6.277529 4.313024 5.572264 5.483159 6.002652 1.782043 1.779992 0.000000 5.685601 4.692561 3.409164 5.166233 5.755303 3.885059 2.163755 5.462464 3.448786 7.172032 1.093848 2.178139 4.690521 6.188135 2.495043 6.206383 6.093430 4.689297 4.353070 7.472156 7.510202 7.887564 0.000000 5.058668 5.313796 3.899370 6.347509 5.891800 3.402327 3.448876 6.800010 2.168141 7.382386 2.180194 1.093834 6.162692 7.265966 4.347542 7.257720 7.679265 6.127066 2.508437 7.893417 7.862909 7.788285 2.498688 0.000000 1.2007921 0.7509033 0.4842617 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= 150 150 150 150 150 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 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= 5050 NPrTT= 25040 LenC2= 4784 LenP2D= 16329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 7.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -839.895198656221 -839.725930864835 0.169267791387 -840.007790958219 -0.281860093385 -840.126553311707 -0.118762353487 -840.152124643358 -0.025571331651 -840.159589450500 -0.007464807142 -840.160123515961 -0.000534065461 -840.160229750062 -0.000106234101 -840.160234984308 -0.000005234246 -840.160235960388 -0.000000976080 -840.160331169858 -0.000095209470 -840.160331365373 -0.000000195515 -840.160331284033 0.000000081340 -840.160331451170 -0.000000167136 -840.160331455266 -0.000000004096 -840.160331455404 -0.000000000138 -840.160331455423 -0.000000000019 -840.160331455421 0.000000000002 -840.160331455 18 8.378875101245e+02 -3.543049622483e+03 1.071550315792e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 402653184 MDV= 334952445 LenX= 334952445 LenY= 334928900 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23466444e+00 -1.05514914e-01 -1.65694812e-01 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 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.004407424 0.062969998 0.010015636 0.007462221 -0.016638425 -0.015204730 -0.022147492 -0.031196204 -0.002286556 0.014872336 -0.020053366 -0.005250727 0.022566780 0.018986977 0.002932114 -0.027641616 -0.003547860 0.001376405 -0.005023419 -0.008057348 -0.000459018 0.001993391 -0.008915308 0.008054522 -0.000412286 0.006605146 0.001035361 0.006016891 0.004516647 -0.000042667 0.005708539 -0.015230125 -0.002777831 -0.010951300 0.014249922 0.002946695 -0.006049473 -0.000269433 -0.002489656 0.002500190 0.004936684 -0.002161868 0.004075097 -0.004406552 -0.001008778 0.004265218 0.003138107 0.003668322 0.003095321 -0.004389678 -0.000148532 -0.004202303 -0.002712142 0.003421143 -0.002166763 0.005174315 0.000914808 0.004713079 -0.004559908 0.003337488 0.004675423 -0.001541210 -0.006375040 -0.000936374 0.003712820 0.000483342 -0.002322097 -0.004072376 -0.000489200 -0.004498786 0.001299319 0.000508767 0.062969998 0.011668112 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -840.176386914650 -840.176399537198 -0.000012622548 -840.176397683049 0.000001854149 -840.176399890255 -0.000002207206 -840.176399924149 -0.000000033894 -840.176399928471 -0.000000004322 -840.176399928840 -0.000000000369 -840.176399928849 -0.000000000010 -840.176399928873 -0.000000000024 -840.176399929 9 8.368740192438e+02 -3.505149484339e+03 1.053420988766e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 402653184 MDV= 334952445 LenX= 334952445 LenY= 334928900 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.303248 -14.258608 -10.170682 -10.123221 -10.109212 -10.107855 -10.072619 -10.070939 -10.068915 -10.059646 -10.058991 -10.037272 -7.904501 -5.926421 -5.921582 -5.915847 -1.107733 -0.954007 -0.931659 -0.873197 -0.855468 -0.833970 -0.808216 -0.749240 -0.734641 -0.706183 -0.676836 -0.630945 -0.619958 -0.590709 -0.583376 -0.564333 -0.563600 -0.540860 -0.536939 -0.533140 -0.516399 -0.508711 -0.501909 -0.480520 -0.473052 -0.465805 -0.461504 -0.459422 -0.437272 -0.381195 -0.374184 -0.251345 -0.193474 -0.184998 -0.181919 -0.122953 -0.074940 -0.068325 -0.057744 -0.041473 -0.035770 -0.031728 -0.020920 -0.014040 -0.000681 0.006084 0.012831 0.016244 0.028387 0.035961 0.046472 0.048087 0.066463 0.072952 0.080991 0.091365 0.107641 0.113963 0.114942 0.133171 0.144864 0.148791 0.152605 0.161884 0.167971 0.194061 0.198865 0.208855 0.217005 0.218363 0.223091 0.230907 0.240187 0.247644 0.255228 0.264861 0.276838 0.282647 0.293619 0.296931 0.311978 0.349909 0.361745 0.371652 0.384366 0.420641 0.440083 0.464156 0.473615 0.477377 0.512840 0.524018 0.542201 0.553998 0.580252 0.689629 0.723278 0.735449 0.755449 0.780038 0.799215 0.811823 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0.19872 0.83505 -0.26944 -0.31901 -1.21168 -0.13384 -0.32979 -1.59009 -2.48424 -1.27360 -1.65551 -0.38454 0.59925 -0.70328 -0.53767 -0.01974 0.66627 0.08748 -0.44355 -0.61776 0.94096 0.09591 -0.44992 -0.33580 0.94955 -0.34079 -0.30995 0.03387 0.08948 0.09638 0.43742 1.03649 -3.07517 -0.74711 1.66549 1.54285 -1.48779 -0.22837 -2.35463 -1.15677 -0.00121 -0.09723 -0.08586 -0.19942 -0.03979 -0.02634 0.04537 -0.11370 -0.07783 -0.00716 0.00858 0.04498 0.03679 0.03382 -0.04365 -0.04270 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74113 1.22720 0.97969 1.00480 1.11254 0.88143 1.78995 1.79799 1.80594 0.21134 0.20966 0.20893 0.60039 0.71043 0.80343 0.25742 0.46887 0.77968 1.15928 0.83089 0.83693 0.72522 0.99486 0.99442 1.07159 0.10706 0.05297 0.37281 1.17432 0.81401 0.76567 0.24360 0.79497 0.94843 0.85513 -0.10188 -0.33254 0.18177 1.17433 0.81421 0.73858 0.66856 0.90293 0.78939 0.93882 0.15916 0.08579 0.11598 1.17450 0.81409 0.77656 0.48549 0.93923 0.82186 0.76189 -0.02873 0.04813 0.22019 1.17435 0.81390 0.74030 0.70522 0.92246 0.83857 0.84401 0.06977 0.00704 0.27362 1.17434 0.81409 0.75278 0.54312 0.92254 0.92640 0.77955 0.03835 0.13320 0.23086 1.17421 0.81441 0.72546 0.69357 0.94374 0.91816 0.85948 0.20759 0.18591 0.10943 1.17437 0.81409 0.75511 0.55977 0.89249 0.95974 0.76389 0.00417 0.12724 0.19832 1.17413 0.81435 0.72321 0.72792 0.83700 0.96708 0.95339 0.09083 0.22598 0.19586 1.17443 0.81410 0.76028 0.55014 0.91924 0.94150 0.73705 0.01991 0.07261 0.21251 1.17444 0.81413 0.76203 0.54895 0.96008 0.89841 0.73520 0.14501 -0.03689 0.21132 0.51059 0.22900 0.51289 0.22526 0.51095 0.21831 0.50753 0.25962 0.50404 0.23155 0.50803 0.24434 0.50815 0.21479 0.49941 0.22494 0.49686 0.22038 0.50184 0.21741 0.50996 0.22362 0.50960 0.21979 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 N C C C C C C C C C C H H H H H H H H H H H H 0.409179 -0.146025 0.656517 -0.387754 -0.013202 -0.389260 -0.315244 -0.631961 -0.249193 -0.709743 -0.201783 -0.212681 0.260410 0.261857 0.270738 0.232853 0.264411 0.247632 0.277063 0.275650 0.282753 0.280749 0.266420 0.270615 1.00000 1.27598949e+00 -9.21379695e-02 -1.56548170e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2432 -0.2342 -0.3979 3.2759 -39.8619 -57.2705 -78.0713 0.5480 -2.3131 1.4827 18.5393 1.1307 -19.6701 0.5480 -2.3131 1.4827 -24.4474 -42.6878 -6.6042 -2.7131 -5.5851 -1.4985 1.8198 -14.8619 -1.1468 -4.9543 -1413.1213 -1007.6239 -161.9457 21.6485 -21.9351 -19.1903 17.5623 0.8030 4.1212 -378.7308 -332.9547 -216.1426 4.7302 0.6866 -9.0382 0 -840.1763999 6.981E-9 7.417E-5 13.7835438,0.8406815,-14.6242253,0.4074305,-1.7196968,1.1023696 C01 [X(C10H12N1S1)] 0.9674737 -0.397037 -0.2015307 @ -0.000064128 -0.000156348 -0.000116748 0.000000789 -0.000252097 0.000014710 0.000026809 -0.000182728 -0.000050346 -0.000117492 0.000162455 -0.000005875 -0.000000224 0.000201840 0.000027879 0.000130374 0.000347834 0.000072855 0.000001110 0.000010253 0.000002909 0.000021162 -0.000043387 -0.000025437 -0.000046611 -0.000086416 0.000031284 0.000003576 -0.000022751 0.000026228 0.000011850 -0.000032658 0.000009141 -0.000017261 0.000063632 0.000007605 0.000011004 -0.000023892 -0.000028889 0.000019128 -0.000014282 0.000002827 0.000000064 -0.000010876 0.000010972 0.000010508 0.000008788 0.000018406 -0.000008879 -0.000012193 0.000010850 -0.000013061 -0.000003113 0.000028762 0.000005407 0.000025922 -0.000006444 0.000027455 -0.000017920 -0.000018422 0.000006446 0.000015939 -0.000019856 0.000007935 0.000013924 0.000013026 -0.000007255 -0.000005899 -0.000001234 -0.000008702 0.000013974 -0.000004203 166.17869999999994 AuxInfo=1/0/N:8,10,4,11,12,7,9,5,3,6,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24SNC3CC3C3C3CC3CC3C3HHHHHHHHHHHH/rB:;s2;s2;s1s2;s1s3;s3;s4;s6;s5;s7;s9s11;s4;s4;s7;s8;s8;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000084712 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H12NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.17869999999994 1 1 AuxInfo=1/0/N:8,10,4,11,12,7,9,5,3,6,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24SNC3CC3C3C3CC3CC3C3HHHHHHHHHHHH/rB:;s2;s2;s1s2;s1s3;s3;s4;s6;s5;s7;s9s11;s4;s4;s7;s8;s8;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9900.inp" -scrdir="/scratch/" chk=000084712-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000084712 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 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 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| 0.000351 0.000075 0.018783 0.004171 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.080103e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 774.6780896461 152 348 152 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 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 0 166.17869999999994 AuxInfo=1/0/N:8,10,4,11,12,7,9,5,3,6,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24SNC3CC3C3C3CC3CC3C3HHHHHHHHHHHH/rB:;s2;s2;s1s2;s1s3;s3;s4;s6;s5;s7;s9s11;s4;s4;s7;s8;s8;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.617411 0.000000 2.668492 1.426207 0.000000 4.071075 1.500961 2.555531 0.000000 1.778270 1.353170 2.346298 2.511615 0.000000 1.817302 2.361012 1.420884 3.778234 2.536214 0.000000 4.026972 2.545359 1.413273 3.075294 3.699699 2.461446 0.000000 4.862463 2.522192 3.306841 1.540835 3.413425 4.502760 3.578902 0.000000 2.899361 3.689876 2.471416 5.011101 3.934094 1.406203 2.882758 5.630204 0.000000 2.862776 2.531166 3.777890 3.042331 1.493637 4.007860 5.057400 3.822405 5.389865 0.000000 4.592806 3.777628 2.414726 4.476051 4.743219 2.791340 1.407516 4.896106 2.466714 6.191909 0.000000 4.155389 4.220480 2.805661 5.270589 4.838370 2.406752 2.466759 5.771433 1.411350 6.331811 1.421658 0.000000 4.665060 2.105685 2.699319 1.102829 3.288671 4.045603 2.782999 2.200003 5.113286 3.950191 4.153892 5.133190 0.000000 4.359739 2.115956 3.406138 1.101173 2.625715 4.458103 4.085090 2.192368 5.776629 2.606843 5.470820 6.179659 1.773580 0.000000 4.859718 2.863523 2.196284 2.820765 4.179425 3.462830 1.093310 3.174572 3.975985 5.363292 2.175673 3.456232 2.275775 3.850835 0.000000 4.727868 2.821311 3.747888 2.202020 3.305657 4.703688 4.290091 1.103468 5.890588 3.458854 5.543350 6.228154 3.122079 2.550413 4.084501 0.000000 5.897782 3.462574 4.264274 2.166844 4.352310 5.533533 4.348401 1.103388 6.638763 4.553809 5.665130 6.672823 2.519717 2.520843 3.715437 1.783784 0.000000 4.999034 2.804913 3.100266 2.204503 3.848290 4.295500 3.052393 1.102678 5.218991 4.560930 4.223383 5.166125 2.573240 3.117743 2.631145 1.788015 1.784447 0.000000 3.134957 4.549814 3.468319 5.952348 4.532914 2.189017 3.976063 6.576385 1.093320 5.897288 3.460176 2.184358 6.123371 6.640031 5.069263 6.728694 7.616065 6.197442 0.000000 3.639633 2.852713 4.178870 2.957525 2.159203 4.604454 5.335762 3.323257 5.989943 1.104953 6.551484 6.827566 3.996212 2.484053 5.493177 2.735636 3.953320 4.161004 6.565464 0.000000 3.545652 2.922826 4.209961 3.150627 2.155933 4.567163 5.391626 4.188792 5.938043 1.106824 6.575921 6.807232 3.870360 2.424919 5.588901 4.017963 4.741599 5.033741 6.482244 1.787747 0.000000 2.868637 3.414771 4.484078 4.114107 2.148109 4.391179 5.846264 4.807852 5.685003 1.100602 6.855819 6.791773 5.016304 3.704047 6.277529 4.313023 5.572263 5.483158 6.002652 1.782042 1.779992 0.000000 5.685601 4.692561 3.409163 5.166233 5.755302 3.885059 2.163754 5.462464 3.448786 7.172031 1.093848 2.178139 4.690521 6.188134 2.495043 6.206383 6.093430 4.689297 4.353070 7.472156 7.510202 7.887564 0.000000 5.058668 5.313796 3.899370 6.347509 5.891800 3.402327 3.448876 6.800010 2.168141 7.382386 2.180194 1.093834 6.162693 7.265966 4.347542 7.257720 7.679265 6.127067 2.508437 7.893417 7.862909 7.788285 2.498688 0.000000 C10H12NS(1+) 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 0 166.17869999999994 AuxInfo=1/0/N:8,10,4,11,12,7,9,5,3,6,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24SNC3CC3C3C3CC3CC3C3HHHHHHHHHHHH/rB:;s2;s2;s1s2;s1s3;s3;s4;s6;s5;s7;s9s11;s4;s4;s7;s8;s8;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.2007921 0.7509033 0.4842618 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= 5050 NPrTT= 25040 LenC2= 4784 LenP2D= 16329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 7.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -839.917080850794 -839.631502457659 0.285578393135 -839.998243444718 -0.366740987059 -840.144850826009 -0.146607381291 -840.165126247838 -0.020275421830 -840.175456554572 -0.010330306733 -840.176135292138 -0.000678737566 -840.176298099067 -0.000162806929 -840.176305277704 -0.000007178637 -840.176307304569 -0.000002026865 -840.176400713872 -0.000093409303 -840.176400833384 -0.000000119512 -840.176400806592 0.000000026792 -840.176400992979 -0.000000186387 -840.176401003505 -0.000000010527 -840.176401003885 -0.000000000380 -840.176401003963 -0.000000000078 -840.176401003963 0.000000000000 -840.176401003955 0.000000000008 -840.176401004 19 8.368740089840e+02 -3.505149500883e+03 1.053421001249e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 402653184 MDV= 334952193 LenX= 334952193 LenY= 334928648 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= 11628 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= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408875. 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= 11628 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= 6.58D-15 1.33D-09 XBig12= 3.94D+02 1.42D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.58D-15 1.33D-09 XBig12= 8.98D+01 1.75D+00. 72 vectors produced by pass 2 Test12= 6.58D-15 1.33D-09 XBig12= 7.89D-01 1.03D-01. 72 vectors produced by pass 3 Test12= 6.58D-15 1.33D-09 XBig12= 4.68D-04 3.00D-03. 43 vectors produced by pass 4 Test12= 6.58D-15 1.33D-09 XBig12= 5.62D-08 1.71D-05. 6 vectors produced by pass 5 Test12= 6.58D-15 1.33D-09 XBig12= 4.81D-12 1.58D-07. 2 vectors produced by pass 6 Test12= 6.58D-15 1.33D-09 XBig12= 8.02D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 339 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.507 8.246 138.291 4.384 -6.533 64.007 337.761 21.249 298.670 14.374 -26.632 101.076 (Enter /mnt/data/applications/G09/g09/l716.exe) PT941S 2017-06-14T15:32:40.000+02:00 -88.30325 -14.25861 -10.17068 -10.12322 -10.10921 -10.10785 -10.07262 -10.07094 -10.06892 -10.05965 -10.05899 -10.03727 -7.90450 -5.92642 -5.92158 -5.91585 -1.10773 -0.95401 -0.93166 -0.87320 -0.85547 -0.83397 -0.80822 -0.74924 -0.73464 -0.70618 -0.67684 -0.63094 -0.61996 -0.59071 -0.58338 -0.56433 -0.56360 -0.54086 -0.53694 -0.53314 -0.51640 -0.50871 -0.50191 -0.48052 -0.47305 -0.46581 -0.46150 -0.45942 -0.43727 -0.38119 -0.37418 -0.25135 -0.19347 -0.18500 -0.18192 -0.12295 -0.07494 -0.06832 -0.05774 -0.04147 -0.03577 -0.03173 -0.02092 -0.01404 -0.00068 0.00608 0.01283 0.01624 0.02839 0.03596 0.04647 0.04809 0.06646 0.07295 0.08099 0.09136 0.10764 0.11396 0.11494 0.13317 0.14486 0.14879 0.15260 0.16188 0.16797 0.19406 0.19886 0.20886 0.21700 0.21836 0.22308 0.23091 0.24019 0.24764 0.25522 0.26486 0.27684 0.28265 0.29362 0.29693 0.31198 0.34991 0.36175 0.37165 0.38436 0.42064 0.44008 0.46416 0.47362 0.47738 0.51284 0.52402 0.54220 0.55400 0.58026 0.68962 0.72329 0.73545 0.75545 0.78004 0.79922 0.81182 0.83406 0.85906 0.87138 0.88869 0.91056 0.92611 0.94295 0.95286 0.98006 0.99811 1.01441 1.03729 1.08876 1.10619 1.14696 1.18762 1.32423 1.35714 4.91116 4.94038 5.04421 7.32944 22.12957 22.25002 22.36092 22.38424 22.41616 22.45567 22.47291 22.49284 22.52010 22.61755 31.31983 191.60255 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 N C C C C C C C C C C H H H H H H H H H H H H 0.409218 -0.145991 0.656487 -0.387727 -0.013296 -0.389234 -0.315242 -0.631950 -0.249195 -0.709731 -0.201783 -0.212689 0.260399 0.261852 0.270737 0.232848 0.264406 0.247628 0.277063 0.275653 0.282756 0.280750 0.266420 0.270618 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S N C C C C C C C C C C 0.409218 -0.145991 0.656487 0.134524 -0.013296 -0.389234 -0.044505 0.112933 0.027868 0.129429 0.064637 0.057929 1.00000 -9.62523226e-01 4.09193113e-01 -2.00849414e-01 1.73507342e+02 8.24556951e+00 1.38291097e+02 4.38371306e+00 -6.53332591e+00 6.40069817e+01 -0.0022 -0.0012 -0.0007 3.7294 7.5006 10.7575 79.9404 97.1839 125.0613 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 79.9276 97.1593 125.0592 143.7164 189.0024 203.4019 248.6913 276.4732 325.6125 380.8929 405.4510 429.3986 468.5758 497.6413 504.8678 534.0809 623.3355 652.8404 683.2980 730.4822 765.3346 771.4013 809.4442 866.5186 924.5902 963.5163 986.6812 1007.9338 1019.9961 1021.8653 1032.5558 1072.5555 1094.5319 1142.5672 1144.7107 1183.4449 1207.6612 1260.4325 1285.5419 1300.3183 1349.5231 1401.9168 1406.7926 1408.8631 1434.9513 1451.7484 1456.5734 1459.3845 1471.4087 1480.4871 1489.7853 1516.3555 1591.4490 1595.7316 2990.3859 3005.6124 3048.2633 3072.1189 3096.2487 3108.6185 3118.9535 3121.6796 3161.0777 3168.8521 3178.6462 3190.1173 2.5869 3.4813 3.3538 1.0553 4.1729 1.1575 3.0741 3.8097 2.2212 4.0925 6.1173 3.0866 5.3153 7.1990 4.5294 4.0207 4.3490 4.5876 5.7372 3.2829 2.3524 1.4209 1.3969 1.3478 2.8221 1.3639 2.1413 1.3528 1.4890 3.5583 2.6353 2.5851 1.9864 1.7577 1.5124 1.2681 2.0904 1.7787 1.5587 1.7997 1.3791 2.0613 2.0353 1.1899 2.3415 2.0803 1.1828 1.0804 1.0428 1.1036 1.7085 1.7003 7.1195 6.6679 1.0402 1.0366 1.0618 1.0969 1.1019 1.1003 1.1014 1.1001 1.0879 1.0908 1.0963 1.1010 0.0097 0.0194 0.0309 0.0128 0.0878 0.0282 0.1120 0.1716 0.1388 0.3498 0.5925 0.3353 0.6876 1.0504 0.6802 0.6757 0.9956 1.1520 1.5782 1.0321 0.8118 0.4982 0.5393 0.5963 1.4214 0.7460 1.2282 0.8098 0.9127 2.1891 1.6554 1.7522 1.4021 1.3519 1.1676 1.0464 1.7963 1.6649 1.5177 1.7929 1.4798 2.3869 2.3732 1.3916 2.8407 2.5832 1.4785 1.3557 1.3302 1.4251 2.2342 2.3035 10.6239 10.0037 5.4806 5.5175 5.8128 6.0996 6.2237 6.2647 6.3124 6.3160 6.4048 6.4538 6.5264 6.6018 0.1907 0.0337 4.2020 0.0678 0.3499 0.2519 1.3176 1.1576 0.0593 5.9152 0.4510 7.7741 1.0399 0.6935 2.0131 6.0446 1.3475 1.2482 8.2697 8.5412 5.0211 88.5212 2.3422 0.0295 2.7193 0.7938 3.0429 0.0560 2.7403 5.1012 1.3504 3.1650 15.7645 2.8085 4.0439 13.6261 40.1134 17.3387 5.0331 21.8253 1.0061 18.0292 10.1156 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