Gaussian 09 GINC-KIMIK2070 CBGUSER 000100931 EM64L-G09RevD.01 25-Jul-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 196.18479999999994 0 1 AuxInfo=1/0/N:10,9,14,13,12,11,6,5,8,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.2,12.2/rA:24SON2N2CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s1;s2s5;s3s6;s7;s9;s4s8;s2s10;s3;s4s13;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4394.inp" -scrdir="/scratch/" chk=000100931.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 000100931 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 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 4 4 5 5 5 6 6 6 7 8 9 9 10 10 11 12 13 13 14 5 6 7 12 8 13 11 14 7 15 16 8 17 18 9 11 10 19 12 20 21 22 14 23 24 1.8068 1.8197 1.3439 1.3589 1.3479 1.3477 1.3478 1.3478 1.5038 1.0954 1.0953 1.489 1.0958 1.096 1.3522 1.3775 1.4153 1.0804 1.3754 1.0804 1.0838 1.0802 1.3776 1.083 1.083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 8 11 1 1 1 7 7 15 1 1 1 8 8 17 2 2 5 3 3 6 7 7 10 9 9 12 4 4 8 2 2 10 3 3 14 4 4 13 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 12 13 14 7 15 16 15 16 16 8 17 18 17 18 18 5 9 9 6 11 11 10 19 19 12 20 20 8 21 21 10 22 22 14 23 23 13 24 24 98.2233 105.2958 116.0615 116.0637 112.1712 108.935 109.21 109.8263 108.5908 108.017 112.5986 109.2732 108.45 110.138 109.1039 107.1121 114.9743 112.9586 132.0671 117.5491 121.9701 120.4808 105.048 127.555 127.3968 106.1319 127.599 126.2691 121.968 115.4805 122.5515 110.5657 115.6339 133.8004 121.969 116.1123 121.9188 121.9677 116.1142 121.918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 5 12 12 7 7 13 13 8 8 14 14 11 11 1 1 15 15 16 16 1 1 17 17 18 18 2 2 5 5 3 3 6 6 7 7 19 19 9 9 20 20 3 3 23 23 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 5 5 5 6 6 6 7 7 12 12 8 8 13 13 11 11 14 14 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 7 15 16 8 17 18 5 9 10 22 6 11 14 23 8 21 13 24 2 9 2 9 2 9 3 11 3 11 3 11 10 19 10 19 4 21 4 21 12 20 12 20 2 22 2 22 4 24 4 24 -179.998 58.199 -59.5636 179.9994 57.2749 -59.1651 179.9724 0.0008 -0.0121 179.9929 179.9925 -0.0211 0.0268 179.9994 0.0045 179.9459 0.0012 179.9988 -121.4768 58.488 -0.1844 179.7804 117.7306 -62.3046 89.9821 -90.0044 -147.7799 32.2335 -30.4782 149.5353 0.0101 -179.8582 -179.9552 0.1765 0.0059 -179.9313 179.9918 0.0546 -0.0168 -179.9706 179.8519 -0.102 0.0182 -179.9879 179.9729 -0.0333 -0.0178 179.9848 -179.9887 0.0138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 144 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= 5886 NPrTT= 29726 LenC2= 5100 LenP2D= 16812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.86D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00227 0.00326 0.00859 0.01607 0.01709 0.02035 0.02244 0.02355 0.02376 0.02385 0.02385 0.02388 0.02390 0.02390 0.03836 0.04848 0.05708 0.06315 0.06645 0.06791 0.10587 0.11261 0.13330 0.13544 0.13905 0.15929 0.16001 0.16001 0.16023 0.16165 0.16876 0.20695 0.22189 0.22295 0.22496 0.23279 0.23484 0.24748 0.24931 0.25001 0.25214 0.30185 0.33422 0.33929 0.34133 0.34176 0.34240 0.34324 0.35547 0.35636 0.35685 0.35952 0.35979 0.36140 0.39533 0.44270 0.45269 0.47875 0.49647 0.51349 0.51624 0.54139 0.54814 0.55494 0.56287 RFO step: Lambda=-4.43988876D-08. 1 2 0.00080396 0.00000061 0.00000024 0.00000003 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 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 3.64231 3.61255 2.67610 2.65388 2.59173 2.58201 2.57696 2.58625 2.80076 2.08335 2.08204 2.84451 2.08632 2.08034 2.62485 2.69021 2.73537 2.05664 2.61668 2.05605 2.06928 2.05269 2.67232 2.06924 2.06861 1.69593 1.86315 2.03664 2.02787 1.93783 1.86438 1.87146 1.93556 1.93221 1.92021 1.90807 1.86937 1.89605 1.94395 1.91358 1.93165 2.03754 1.90283 2.34265 2.04893 2.10804 2.12620 1.87508 2.19432 2.21377 1.86383 2.21531 2.20404 2.13881 2.03509 2.10928 1.91988 2.01857 2.34473 2.13076 2.03421 2.11821 2.12424 2.03748 2.12147 3.01736 0.90498 -1.15306 3.00362 0.89515 -1.19192 3.12660 0.00204 -0.00043 3.13582 -3.13550 0.00047 -0.00076 -3.14080 -0.00516 3.13181 0.00484 -3.13887 -1.53625 1.58287 0.53368 -2.63038 2.67031 -0.49375 1.81195 -1.32395 -2.40883 0.73845 -0.26486 2.88243 -0.00280 3.13245 -3.12317 0.01208 0.00263 -3.13415 3.13835 0.00157 0.00250 -3.13823 -3.13266 0.00979 -0.00126 -3.13611 3.13948 0.00463 -0.00201 -3.14139 3.13797 -0.00141 -0.00002 0.00002 -0.00007 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00015 -0.00003 -0.00017 -0.00001 0.00002 0.00002 0.00001 0.00003 0.00001 0.00001 0.00001 0.00003 0.00003 0.00004 0.00002 0.00002 0.00000 0.00005 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00007 0.00005 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00003 -0.00002 0.00012 0.00009 0.00001 -0.00007 -0.00003 -0.00011 -0.00002 -0.00002 0.00005 0.00003 0.00000 -0.00002 -0.00001 0.00006 -0.00005 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00013 -0.00016 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00063 0.00066 0.00067 0.00009 0.00006 0.00013 -0.00009 -0.00011 -0.00020 0.00000 -0.00004 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00126 -0.00123 -0.00126 -0.00123 -0.00129 -0.00125 -0.00041 -0.00043 -0.00027 -0.00029 -0.00047 -0.00049 0.00037 0.00023 0.00034 0.00020 0.00000 -0.00001 0.00002 0.00002 -0.00048 -0.00026 -0.00034 -0.00012 0.00042 0.00017 0.00019 -0.00005 -0.00001 -0.00001 0.00000 -0.00001 -0.00020 0.00010 -0.00015 0.00012 -0.00001 -0.00001 0.00001 -0.00002 0.00005 0.00000 -0.00001 -0.00004 0.00002 -0.00001 -0.00001 -0.00004 0.00005 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00006 0.00004 0.00000 0.00001 -0.00002 -0.00008 0.00029 -0.00006 -0.00011 0.00000 0.00009 -0.00003 -0.00001 0.00002 0.00001 -0.00009 0.00001 0.00003 -0.00004 -0.00003 0.00002 0.00001 -0.00003 0.00006 -0.00003 0.00003 0.00001 -0.00004 -0.00002 -0.00003 0.00005 -0.00007 -0.00006 0.00014 -0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00002 0.00013 0.00026 0.00016 0.00111 0.00104 0.00117 0.00034 0.00018 -0.00022 -0.00007 -0.00011 -0.00006 0.00008 0.00008 0.00007 0.00002 -0.00005 0.00000 0.00014 0.00034 -0.00001 0.00019 -0.00013 0.00007 -0.00020 -0.00025 -0.00017 -0.00021 -0.00025 -0.00030 -0.00008 -0.00004 -0.00027 -0.00023 -0.00001 0.00004 0.00003 0.00009 -0.00005 0.00009 -0.00009 0.00005 0.00017 -0.00002 0.00003 -0.00016 -0.00002 -0.00008 -0.00003 -0.00008 -0.00023 -0.00005 -0.00019 -0.00005 -0.00001 0.00001 0.00003 0.00000 0.00008 0.00001 0.00000 -0.00002 0.00004 0.00002 0.00004 -0.00001 0.00007 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00009 0.00000 0.00001 -0.00003 -0.00005 0.00030 -0.00009 -0.00008 -0.00002 0.00021 0.00006 0.00000 -0.00005 -0.00002 -0.00019 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00004 0.00012 -0.00008 -0.00001 0.00004 -0.00003 -0.00002 -0.00004 0.00006 -0.00005 0.00007 -0.00002 -0.00001 -0.00005 0.00006 0.00000 -0.00002 0.00003 0.00076 0.00092 0.00083 0.00120 0.00110 0.00130 0.00025 0.00007 -0.00042 -0.00007 -0.00014 -0.00008 0.00010 0.00009 0.00008 0.00003 -0.00006 0.00000 -0.00112 -0.00088 -0.00127 -0.00103 -0.00142 -0.00118 -0.00061 -0.00067 -0.00043 -0.00050 -0.00072 -0.00079 0.00029 0.00019 0.00006 -0.00003 -0.00001 0.00003 0.00006 0.00010 -0.00054 -0.00017 -0.00044 -0.00007 0.00059 0.00015 0.00022 -0.00022 -0.00003 -0.00009 -0.00003 -0.00009 3.64208 3.61251 2.67592 2.65384 2.59172 2.58202 2.57699 2.58625 2.80084 2.08336 2.08204 2.84449 2.08636 2.08036 2.62489 2.69020 2.73544 2.05664 2.61670 2.05605 2.06927 2.05269 2.67234 2.06924 2.06862 1.69593 1.86325 2.03665 2.02788 1.93779 1.86433 1.87176 1.93547 1.93213 1.92019 1.90827 1.86942 1.89605 1.94391 1.91356 1.93146 2.03752 1.90284 2.34265 2.04892 2.10806 2.12618 1.87504 2.19444 2.21369 1.86382 2.21534 2.20402 2.13879 2.03505 2.10934 1.91983 2.01864 2.34471 2.13075 2.03417 2.11827 2.12423 2.03745 2.12150 3.01812 0.90591 -1.15223 3.00481 0.89625 -1.19063 3.12685 0.00210 -0.00084 3.13575 -3.13564 0.00039 -0.00066 -3.14071 -0.00509 3.13184 0.00478 -3.13887 -1.53737 1.58199 0.53241 -2.63141 2.66889 -0.49494 1.81134 -1.32463 -2.40927 0.73795 -0.26558 2.88164 -0.00252 3.13264 -3.12311 0.01205 0.00262 -3.13411 3.13840 0.00167 0.00197 -3.13840 -3.13310 0.00972 -0.00067 -3.13597 3.13970 0.00441 -0.00204 -3.14148 3.13794 -0.00150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000013 0.003269 0.000804 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.233514e-08 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 3 3 4 4 5 5 5 6 6 6 7 8 9 9 10 10 11 12 13 13 14 5 6 7 12 8 13 11 14 7 15 16 8 17 18 9 11 10 19 12 20 21 22 14 23 24 1.9274 1.9117 1.4161 1.4044 1.3715 1.3663 1.3637 1.3686 1.4821 1.1025 1.1018 1.5053 1.104 1.1009 1.389 1.4236 1.4475 1.0883 1.3847 1.088 1.095 1.0862 1.4141 1.095 1.0947 -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 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 5 7 8 11 1 1 1 7 7 15 1 1 1 8 8 17 2 2 5 3 3 6 7 7 10 9 9 12 4 4 8 2 2 10 3 3 14 4 4 13 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 12 13 14 7 15 16 15 16 16 8 17 18 17 18 18 5 9 9 6 11 11 10 19 19 12 20 20 8 21 21 10 22 22 14 23 23 13 24 24 97.1698 106.7508 116.6911 116.1883 111.0294 106.821 107.2269 110.8994 110.7075 110.0201 109.3241 107.1069 108.6357 111.3804 109.6403 110.6755 116.7422 109.0243 134.2237 117.3951 120.782 121.822 107.4341 125.7252 126.8396 106.7898 126.9278 126.2825 122.5446 116.6022 120.8527 110.0008 115.6553 134.3429 122.0834 116.5518 121.3647 121.7099 116.7388 121.5512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 5 5 5 12 12 7 7 13 13 8 8 14 14 11 11 1 1 15 15 16 16 1 1 17 17 18 18 2 2 5 5 3 3 6 6 7 7 19 19 9 9 20 20 3 3 23 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 5 5 5 6 6 6 7 7 12 12 8 8 13 13 11 11 14 14 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 7 15 16 8 17 18 5 9 10 22 6 11 14 23 8 21 13 24 2 9 2 9 2 9 3 11 3 11 3 11 10 19 10 19 4 21 4 21 12 20 12 20 2 22 2 22 4 24 4 172.882 51.8516 -66.0652 172.0945 51.2886 -68.2922 179.1409 0.1167 -0.0244 179.6691 -179.6506 0.0269 -0.0434 -179.9548 -0.2959 179.4394 0.2771 -179.8439 -88.0208 90.6919 30.5777 -150.7095 152.9973 -28.2899 103.8171 -75.8569 -138.016 42.31 -15.1751 165.1509 -0.1606 179.4764 -178.9447 0.6923 0.1509 -179.5734 179.814 0.0897 0.1433 -179.8074 -179.4884 0.5608 -0.0724 -179.6861 179.8787 0.265 -0.115 -179.9882 179.7922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.18479999999994 AuxInfo=1/0/N:10,9,14,13,12,11,6,5,8,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.2,12.2/rA:24SON2N2CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s1;s2s5;s3s6;s7;s9;s4s8;s2s10;s3;s4s13;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.740513 0.000000 3.486370 6.791531 0.000000 4.716441 8.436866 2.804724 0.000000 1.806756 2.402921 4.873842 6.230866 0.000000 1.819669 5.000083 2.427054 3.740332 2.741542 0.000000 2.752531 1.343905 6.095928 7.401216 1.503796 4.139996 0.000000 2.758761 6.301383 1.347905 2.383221 4.126469 1.489019 5.414611 0.000000 3.407246 2.247700 6.884504 7.823876 2.610478 4.983223 1.352188 6.112467 0.000000 4.608565 2.247569 8.011418 9.140816 3.688271 6.214609 2.196624 7.361305 1.415283 0.000000 3.544923 7.212028 2.383367 1.347766 4.942583 2.489062 6.162050 1.377472 6.644414 7.981415 0.000000 4.717662 1.358928 7.915424 9.421547 3.551506 6.172704 2.148561 7.409300 2.230803 1.375405 8.229344 0.000000 4.632956 8.057525 1.347724 2.383359 6.146514 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0.04413 0.04241 -0.00411 0.00428 0.06882 0.08461 -0.02333 0.00269 0.05315 0.04972 0.01553 0.04852 -0.00339 -0.00030 0.01131 -0.01333 -0.00493 -0.04562 -0.08365 -0.13458 -0.00813 -0.00614 -0.01251 0.00729 0.03780 0.00766 0.00991 -0.16021 -0.04246 -0.27048 0.23451 -0.33218 0.38047 -0.20133 -0.39258 -0.15364 0.86228 0.10336 0.06073 -0.27465 -0.24364 -0.22058 -0.63213 -0.02322 -0.34695 0.08103 0.10014 0.55834 0.19739 0.38656 0.58084 0.71049 -0.35633 -0.73344 0.23755 -0.84591 0.13816 0.18825 -0.88115 -0.82957 -0.24718 -0.21783 0.61777 0.58542 0.45899 0.74385 -0.73819 -0.79842 -0.01164 0.21234 0.21116 -0.74961 -2.17461 -0.33007 2.42320 0.69957 -1.38492 -0.35453 -0.32245 0.07968 -0.36376 0.29467 1.23827 -0.78382 -0.36820 0.34824 -0.80349 -0.24603 0.48784 -0.47242 -0.16597 0.34490 0.17619 -0.09144 -1.24249 -0.62962 -0.38948 0.08957 -0.66182 -0.29114 0.52524 0.38543 -0.58859 -0.34479 -0.49242 -2.14425 0.30798 0.15882 0.72388 -0.09400 2.25864 -2.53172 -1.00586 1.30605 -0.64004 -2.29316 0.13430 0.01280 0.01397 -0.07175 -0.07564 -0.05589 -0.03639 -0.00628 0.00204 0.00644 0.00449 -0.00954 -0.01753 0.05895 0.00570 -0.07797 0.10684 0.01160 -0.01487 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.97736 1.00878 1.07464 0.86746 1.78781 1.81131 1.79749 0.21269 0.20889 0.21127 0.56311 0.86536 0.68694 0.27379 0.88428 0.53791 1.13230 0.85932 0.96045 0.85458 1.06495 1.21011 1.19437 0.18164 0.32239 0.39557 1.15978 0.83026 0.89616 0.73941 0.97714 1.10867 0.84073 0.02389 0.23533 0.15853 1.15979 0.83030 0.89721 0.72971 0.97406 1.11360 0.83338 0.03457 0.22996 0.16598 1.17417 0.81419 0.71188 0.83834 0.85032 0.96713 0.90062 0.07037 0.30495 0.16472 1.17418 0.81412 0.71218 0.86104 0.85742 0.96522 0.89360 0.06108 0.30838 0.16070 1.17430 0.81405 0.76587 0.29174 0.85580 0.82544 0.89746 -0.11792 -0.02791 0.14262 1.17434 0.81400 0.77096 0.32091 0.89958 0.89241 0.80423 -0.09718 0.04575 0.11497 1.17425 0.81419 0.74768 0.50624 0.89357 0.94433 0.83997 0.07910 0.19722 0.19409 1.17433 0.81422 0.75514 0.46318 0.90540 0.90647 0.83876 0.10785 0.05925 0.24558 1.17434 0.81407 0.77098 0.46995 0.86446 0.94677 0.81288 0.13863 0.20583 0.20590 1.17436 0.81416 0.77102 0.44155 0.80977 0.93884 0.83541 0.11440 0.11624 0.19703 1.17437 0.81417 0.77650 0.43931 0.86208 0.95050 0.80657 0.11394 0.17755 0.19956 1.17437 0.81421 0.77522 0.43531 0.93717 0.88176 0.80038 0.16148 0.11230 0.17213 0.51012 0.20583 0.51222 0.21647 0.51278 0.22887 0.50913 0.19797 0.51289 0.21169 0.51407 0.22634 0.52015 0.21550 0.51457 0.22340 0.51954 0.22782 0.51936 0.22731 -0.6926 0.0523 -1.2934 1.4681 -77.5078 -91.4611 -86.4075 -7.6508 0.9762 -0.0417 7.6177 -6.3356 -1.2820 -7.6508 0.9762 -0.0417 -21.8712 -0.5907 -3.7411 -21.8356 -41.1565 55.3772 12.6869 -0.9007 1.4284 -8.7480 -5423.6816 -449.5521 -299.7173 -166.0436 15.0237 -32.0844 -1.9294 14.0872 -3.3360 -1111.1356 -1043.1107 -116.1763 -4.1659 -12.1544 -4.8957 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.18479999999994 AuxInfo=1/0/N:10,9,14,13,12,11,6,5,8,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.2,12.2/rA:24SON2N2CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s1;s2s5;s3s6;s7;s9;s4s8;s2s10;s3;s4s13;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.546886 0.000000 3.667852 6.751622 0.000000 4.663121 8.204209 2.859229 0.000000 1.927429 2.467976 5.143409 6.285876 0.000000 1.911681 4.940579 2.458972 3.821710 2.879110 0.000000 2.821663 1.416133 6.334524 7.399922 1.482096 4.242316 0.000000 2.797273 6.168208 1.371486 2.444363 4.252095 1.505250 5.502814 0.000000 3.761140 2.284113 7.412167 8.093250 2.645303 5.311153 1.389013 6.468685 0.000000 4.789902 2.284705 8.382520 9.245786 3.758629 6.441246 2.286785 7.577390 1.447498 0.000000 3.463308 6.997463 2.430233 1.363667 4.967129 2.559730 6.138101 1.423600 6.872912 8.070715 0.000000 4.655012 1.404374 8.002067 9.270550 3.648129 6.222479 2.263641 7.387704 2.273885 1.384688 8.099922 0.000000 4.775403 7.970948 1.366341 2.430497 6.396014 3.702686 7.537838 2.330518 8.533015 9.498347 2.713781 9.163549 0.000000 5.189540 8.620791 2.432945 1.368587 6.885134 4.238876 8.006025 2.733641 8.836308 9.888884 2.319460 9.738953 1.414129 0.000000 2.481981 2.594326 5.052228 6.627877 1.102461 2.900686 2.139576 4.363976 3.453845 4.350723 5.319101 3.935650 6.385924 7.065401 0.000000 2.487307 3.358368 5.478380 6.255371 1.101768 3.049122 2.136656 4.403619 2.883491 4.202322 4.903009 4.375572 6.687554 7.019657 1.805821 0.000000 2.472868 5.250171 3.293348 4.108242 2.895186 1.104031 4.339328 2.167104 5.289580 6.554072 2.783482 6.496744 4.426493 4.754835 2.992332 2.657023 0.000000 2.492272 4.869215 2.530296 4.577869 3.088644 1.100866 4.432311 2.142806 5.667350 6.667566 3.443559 6.236474 3.887724 4.726223 2.705873 3.442626 1.813570 0.000000 4.044180 3.334564 7.656934 7.969923 3.063423 5.495460 2.208887 6.576013 1.088330 2.273500 6.769473 3.327964 8.713924 8.854348 4.010107 2.932260 5.310155 6.017158 0.000000 5.754749 3.334684 9.371712 10.079966 4.790033 7.448679 3.339888 8.538563 2.274082 1.088016 8.940231 2.210024 10.445498 10.768940 5.420565 5.134783 7.529532 7.725527 2.753737 0.000000 3.432265 6.871307 3.421622 2.096656 4.719796 2.799446 5.838726 2.196490 6.406665 7.689494 1.095015 7.893911 3.808780 3.303533 5.236230 4.456297 2.674074 3.836861 6.148895 8.500291 0.000000 5.464735 2.114972 8.603444 10.054193 4.552549 6.989730 3.265624 8.123094 3.352760 2.280318 8.920737 1.086236 9.753304 10.418857 4.672854 5.354795 7.352220 6.887635 4.390666 2.789568 8.798420 0.000000 5.597344 8.577378 2.098445 3.422771 7.184567 4.556280 8.288595 3.312316 9.342994 10.222422 3.808776 9.774255 1.094996 2.193327 7.069141 7.564822 5.341719 4.537262 9.604258 11.182238 4.903774 10.274016 0.000000 6.226704 9.645345 3.424727 2.102241 7.958472 5.333537 9.045786 3.828304 9.837568 10.869418 3.303278 10.731344 2.195008 1.094663 8.153198 8.088920 5.828469 5.799610 9.831716 11.721786 4.187970 11.392480 2.556853 0.000000 2.2527420 0.2074858 0.2015721 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= 158 159 159 159 159 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 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= 5886 NPrTT= 29726 LenC2= 5068 LenP2D= 16607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.98D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 157 157 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -968.781634628825 -968.824493694903 -0.042859066078 -968.912170649675 -0.087676954772 -968.683733650941 0.228436998733 -968.922130218173 -0.238396567231 -968.947549234752 -0.025419016580 -968.947652790529 -0.000103555777 -968.947659360030 -0.000006569501 -968.947660451264 -0.000001091234 -968.947760011273 -0.000099560009 -968.947760191812 -0.000000180538 -968.947760108951 0.000000082860 -968.947760281928 -0.000000172977 -968.947760287125 -0.000000005196 -968.947760287383 -0.000000000259 -968.947760287456 -0.000000000073 -968.947760287444 0.000000000012 -968.947760287 17 9.664368275899e+02 -4.052127340544e+03 1.228793492315e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 402653184 MDV= 301777593 LenX= 301777593 LenY= 301748928 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.72487424e-01 2.05758553e-02 -5.08850850e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.006016824 0.015866138 0.042064650 -0.005653538 -0.033176279 -0.005406026 -0.004998535 -0.016546112 0.003420843 0.008953648 0.016719265 -0.002161344 -0.025458977 -0.001432570 -0.015766645 0.007974254 -0.011289603 -0.022517983 0.075401778 0.002591121 -0.030299028 -0.026709126 -0.013711052 -0.005402022 0.000502445 0.027224109 0.006581545 -0.022651645 0.002264592 0.010743095 0.010639010 0.026977657 -0.004256145 -0.042650930 -0.006725401 0.016998906 -0.003247075 -0.024197828 0.007365397 0.020147355 0.015756586 0.004598501 -0.002873855 -0.005511953 -0.001822967 0.002836507 0.003419778 -0.006804887 -0.000763621 0.005685493 -0.004733336 0.000456433 -0.006139440 0.000018149 0.003299559 0.002859999 -0.000072821 -0.003674147 0.002225021 0.002381280 -0.005426471 0.004478235 -0.004166783 -0.004229273 -0.001334042 0.001286305 0.004507159 -0.005916872 0.004181648 0.007602218 -0.000086844 0.003769671 0.075401778 0.016357772 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -968.969693209285 -968.969765467344 -0.000072258060 -968.969765440988 0.000000026357 -968.969765781980 -0.000000340992 -968.969765857528 -0.000000075548 -968.969765873337 -0.000000015809 -968.969765873444 -0.000000000107 -968.969765873491 -0.000000000047 -968.969765873500 -0.000000000009 -968.969765873 9 9.652194388213e+02 -4.013864738685e+03 1.210565774529e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 402653184 MDV= 301777593 LenX= 301777593 LenY= 301748928 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= 14196 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 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 V V V V V V V V V -88.082624 -18.831628 -14.025407 -14.024845 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57.404783 57.402905 57.391119 57.385128 57.384069 57.385048 80.071509 80.066994 105.846290 495.121996 9.652194388213D+02 PT1424.900S 2017-07-25T02:31:12.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O N N C C C C C C C C C C H H H H H H H H H H 0.262514 -0.175680 0.030114 0.031460 -0.796688 -0.807937 0.378546 0.260019 -0.390649 -0.270176 -0.403827 -0.212782 -0.314549 -0.264331 0.284046 0.271305 0.258349 0.292905 0.275420 0.259595 0.264347 0.262033 0.252640 0.253325 0.00000 -9.96872 -9.95809 -9.95583 -9.95522 -9.95458 -9.94529 -9.93851 -9.91519 -9.91490 -7.68281 -5.70669 -5.70211 -5.69094 -1.01965 -0.91317 -0.84383 -0.75486 -0.73764 -0.72779 -0.68718 -0.64371 -0.60759 -0.59479 -0.55425 -0.54815 -0.50359 -0.48132 -0.47623 -0.46818 -0.43867 -0.41832 -0.41149 -0.40098 -0.38980 -0.38760 -0.37635 -0.37078 -0.36281 -0.35537 -0.34204 -0.32257 -0.30427 -0.28944 -0.25539 -0.25353 -0.25287 -0.20829 -0.20386 -0.19283 -0.09476 -0.07698 -0.04908 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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|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|V|V|V|V|V|V|V|V|V -88.08262 -18.83163 -14.02541 -14.02484 -9.96983 -9.96872 -9.95809 -9.95583 -9.95522 -9.95458 -9.94529 -9.93851 -9.91519 -9.91490 -7.68281 -5.70669 -5.70211 -5.69094 -1.01965 -0.91317 -0.84383 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5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74110 1.22727 0.97864 1.00820 1.08073 0.88830 1.78715 1.81124 1.79507 0.21331 0.20934 0.21213 0.54624 0.85888 0.64782 0.34287 0.91716 0.55354 1.13241 0.85927 0.96101 0.88799 1.07799 1.18346 1.15348 0.25605 0.34116 0.37178 1.15984 0.83023 0.89716 0.75778 0.94459 1.12661 0.82893 0.02228 0.24454 0.19627 1.15985 0.83026 0.89883 0.75107 0.94189 1.13356 0.82076 0.02266 0.23166 0.19858 1.17428 0.81421 0.71260 0.84601 0.82472 0.96767 0.87080 0.08594 0.29250 0.17063 1.17430 0.81415 0.71388 0.85279 0.82844 0.95915 0.87115 0.07772 0.30117 0.15909 1.17444 0.81406 0.76802 0.32362 0.88560 0.78327 0.85606 -0.08413 -0.03962 0.11536 1.17444 0.81408 0.77037 0.35752 0.87699 0.88510 0.78903 -0.08268 0.02295 0.14173 1.17435 0.81422 0.75084 0.52550 0.86457 0.93787 0.82841 0.08648 0.19239 0.21281 1.17437 0.81426 0.75537 0.47516 0.89652 0.90040 0.82932 0.16375 0.03427 0.20956 1.17442 0.81413 0.76968 0.50131 0.85378 0.94937 0.78147 0.12491 0.19754 0.19997 1.17447 0.81417 0.77402 0.45816 0.76192 0.94323 0.83490 0.10275 0.10527 0.19959 1.17444 0.81422 0.77576 0.46339 0.85044 0.95348 0.77862 0.11934 0.16707 0.19969 1.17444 0.81425 0.77477 0.45930 0.91524 0.87746 0.78953 0.14949 0.09481 0.19596 0.50549 0.21840 0.50781 0.22302 0.50795 0.23872 0.50625 0.20224 0.51111 0.22740 0.51035 0.23540 0.51434 0.22821 0.51018 0.22923 0.51387 0.24111 0.51375 0.23968 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 O N N C C C C C C C C C C H H H H H H H H H H 0.181006 -0.224590 -0.008214 0.010880 -0.759378 -0.751838 0.403308 0.250471 -0.387423 -0.252988 -0.366571 -0.168465 -0.296454 -0.245249 0.276115 0.269168 0.253334 0.291508 0.261490 0.254250 0.257448 0.260592 0.245025 0.246575 0.00000 -4.67653858e-01 1.28397322e-01 -6.22897111e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1887 0.3264 -1.5832 2.0065 -74.8953 -91.7762 -86.0629 -8.8765 -0.1810 -2.7322 9.3495 -7.5314 -1.8181 -8.8765 -0.1810 -2.7322 -22.6358 4.2151 -8.2722 -28.0997 -33.4033 58.2466 4.5169 -3.0262 -3.7369 -5.0448 -5492.2869 -489.5890 -320.2127 -164.7289 -66.6554 23.9517 -7.3962 -1.1827 4.3203 -1122.7171 -1061.4546 -127.5984 -55.8289 -9.5422 32.4678 0 -968.9697659 8.867E-9 2.386E-5 6.9511274,-5.599401,-1.3517264,-6.5994907,-0.1345928,-2.0313043 C01 [X(C10H10N2O1S1)] -0.4676539 0.1283973 -0.6228971 @ -0.000044158 -0.000014263 0.000000941 0.000025039 0.000091340 -0.000005890 -0.000018321 0.000000734 0.000004040 0.000013499 -0.000001237 0.000004169 0.000053263 0.000017381 -0.000007304 0.000038383 0.000003698 0.000041351 -0.000024599 -0.000062096 0.000053824 0.000005626 -0.000008083 -0.000010162 0.000020386 0.000012267 -0.000051925 0.000004628 0.000020708 0.000061282 -0.000026103 -0.000008911 -0.000022799 -0.000016281 -0.000036264 -0.000047989 0.000013127 -0.000005028 0.000004385 0.000004515 0.000003577 -0.000005638 0.000006247 -0.000009732 0.000012674 -0.000027696 -0.000010118 -0.000004546 -0.000004250 -0.000004974 -0.000016239 -0.000005270 -0.000002186 -0.000013944 -0.000018592 0.000004596 -0.000004501 0.000002213 0.000003072 0.000006378 0.000007634 0.000000536 -0.000000126 -0.000004573 0.000007805 0.000004338 -0.000005498 -0.000006437 -0.000003360 0.000000783 0.000003616 0.000001044 196.18479999999994 AuxInfo=1/0/N:10,9,14,13,12,11,6,5,8,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.2,12.2/rA:24SON2N2CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s1;s2s5;s3s6;s7;s9;s4s8;s2s10;s3;s4s13;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000100931 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H10N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.18479999999994 0 1 AuxInfo=1/0/N:10,9,14,13,12,11,6,5,8,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.2,12.2/rA:24SON2N2CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s1;s2s5;s3s6;s7;s9;s4s8;s2s10;s3;s4s13;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19754.inp" -scrdir="/scratch/" chk=000100931-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 000100931 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 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000125 0.000039 0.109809 0.035256 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.517765e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 869.1097751832 168 388 168 54 54 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 0 196.18479999999994 AuxInfo=1/0/N:10,9,14,13,12,11,6,5,8,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.2,12.2/rA:24SON2N2CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s1;s2s5;s3s6;s7;s9;s4s8;s2s10;s3;s4s13;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.546886 0.000000 3.667852 6.751623 0.000000 4.663121 8.204209 2.859229 0.000000 1.927429 2.467975 5.143409 6.285876 0.000000 1.911681 4.940579 2.458972 3.821710 2.879110 0.000000 2.821663 1.416133 6.334524 7.399922 1.482096 4.242316 0.000000 2.797273 6.168209 1.371486 2.444363 4.252095 1.505250 5.502814 0.000000 3.761140 2.284113 7.412168 8.093251 2.645304 5.311154 1.389013 6.468685 0.000000 4.789902 2.284704 8.382520 9.245786 3.758629 6.441247 2.286785 7.577390 1.447497 0.000000 3.463307 6.997463 2.430233 1.363667 4.967129 2.559729 6.138101 1.423600 6.872912 8.070715 0.000000 4.655012 1.404374 8.002067 9.270550 3.648129 6.222479 2.263641 7.387704 2.273885 1.384688 8.099922 0.000000 4.775403 7.970949 1.366341 2.430496 6.396014 3.702686 7.537838 2.330518 8.533015 9.498348 2.713781 9.163549 0.000000 5.189540 8.620791 2.432945 1.368587 6.885134 4.238875 8.006026 2.733641 8.836308 9.888884 2.319461 9.738953 1.414129 0.000000 2.481981 2.594326 5.052228 6.627877 1.102461 2.900686 2.139577 4.363976 3.453846 4.350723 5.319100 3.935650 6.385924 7.065401 0.000000 2.487307 3.358367 5.478381 6.255371 1.101768 3.049123 2.136656 4.403619 2.883491 4.202322 4.903009 4.375572 6.687554 7.019657 1.805820 0.000000 2.472868 5.250171 3.293349 4.108243 2.895186 1.104031 4.339328 2.167104 5.289580 6.554072 2.783483 6.496743 4.426493 4.754836 2.992332 2.657023 0.000000 2.492272 4.869216 2.530296 4.577869 3.088644 1.100866 4.432312 2.142806 5.667351 6.667567 3.443559 6.236475 3.887724 4.726223 2.705873 3.442626 1.813570 0.000000 4.044181 3.334563 7.656935 7.969924 3.063424 5.495460 2.208887 6.576013 1.088330 2.273501 6.769473 3.327964 8.713925 8.854349 4.010108 2.932260 5.310155 6.017158 0.000000 5.754749 3.334683 9.371712 10.079966 4.790033 7.448679 3.339888 8.538562 2.274081 1.088015 8.940230 2.210024 10.445498 10.768939 5.420565 5.134782 7.529532 7.725526 2.753736 0.000000 3.432266 6.871307 3.421622 2.096656 4.719797 2.799446 5.838726 2.196490 6.406666 7.689495 1.095016 7.893911 3.808780 3.303533 5.236230 4.456298 2.674075 3.836862 6.148895 8.500291 0.000000 5.464735 2.114972 8.603444 10.054192 4.552548 6.989729 3.265624 8.123094 3.352759 2.280317 8.920737 1.086236 9.753304 10.418856 4.672854 5.354794 7.352219 6.887635 4.390666 2.789568 8.798420 0.000000 5.597344 8.577379 2.098445 3.422771 7.184568 4.556280 8.288595 3.312316 9.342994 10.222423 3.808777 9.774256 1.094997 2.193327 7.069141 7.564823 5.341720 4.537262 9.604259 11.182238 4.903775 10.274016 0.000000 6.226704 9.645346 3.424728 2.102241 7.958472 5.333537 9.045786 3.828304 9.837569 10.869418 3.303279 10.731345 2.195008 1.094664 8.153198 8.088920 5.828470 5.799610 9.831717 11.721787 4.187970 11.392481 2.556854 0.000000 C10H10N2OS 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 0 196.18479999999994 AuxInfo=1/0/N:10,9,14,13,12,11,6,5,8,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.2,12.2/rA:24SON2N2CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s1;s2s5;s3s6;s7;s9;s4s8;s2s10;s3;s4s13;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.2527424 0.2074858 0.2015721 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= 5886 NPrTT= 29726 LenC2= 5068 LenP2D= 16607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.98D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 157 157 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -968.816120901188 -968.843495560534 -0.027374659345 -968.934816157274 -0.091320596741 -968.920524102307 0.014292054967 -968.966547530370 -0.046023428062 -968.969633241510 -0.003085711140 -968.969673975287 -0.000040733777 -968.969719746187 -0.000045770900 -968.969721311753 -0.000001565566 -968.969742279161 -0.000020967408 -968.969742274681 0.000000004480 -968.969742354834 -0.000000080153 -968.969742507684 -0.000000152850 -968.969742519459 -0.000000011775 -968.969742520161 -0.000000000703 -968.969742520206 -0.000000000044 -968.969742520226 -0.000000000021 -968.969742520 17 9.652195613440e+02 -4.013865074285e+03 1.210565995238e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 402653184 MDV= 301777317 LenX= 301777317 LenY= 301748652 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= 14196 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= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190927. 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= 14196 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= 8.21D-15 1.33D-09 XBig12= 4.27D+02 7.35D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.21D-15 1.33D-09 XBig12= 8.70D+01 1.84D+00. 72 vectors produced by pass 2 Test12= 8.21D-15 1.33D-09 XBig12= 6.76D-01 8.65D-02. 72 vectors produced by pass 3 Test12= 8.21D-15 1.33D-09 XBig12= 3.57D-04 1.78D-03. 59 vectors produced by pass 4 Test12= 8.21D-15 1.33D-09 XBig12= 7.12D-08 3.90D-05. 9 vectors produced by pass 5 Test12= 8.21D-15 1.33D-09 XBig12= 5.76D-12 2.25D-07. 2 vectors produced by pass 6 Test12= 8.21D-15 1.33D-09 XBig12= 9.37D-16 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 358 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.223 7.108 120.666 2.769 2.256 89.694 359.536 15.497 265.318 10.479 2.299 162.588 (Enter /mnt/data/applications/G09/g09/l716.exe) PT847.700S 2017-07-25T02:34:59.000+02:00 -88.08261 -18.83162 -14.02541 -14.02485 -9.96984 -9.96871 -9.95808 -9.95583 -9.95522 -9.95459 -9.94529 -9.93851 -9.91519 -9.91489 -7.68280 -5.70668 -5.70209 -5.69093 -1.01964 -0.91317 -0.84383 -0.75486 -0.73764 -0.72779 -0.68718 -0.64370 -0.60760 -0.59479 -0.55425 -0.54814 -0.50359 -0.48132 -0.47622 -0.46818 -0.43867 -0.41831 -0.41149 -0.40098 -0.38980 -0.38760 -0.37635 -0.37078 -0.36281 -0.35537 -0.34203 -0.32257 -0.30427 -0.28944 -0.25539 -0.25352 -0.25287 -0.20828 -0.20386 -0.19282 -0.09476 -0.07698 -0.04908 -0.01138 0.00980 0.04231 0.06174 0.07619 0.08914 0.10767 0.10992 0.11193 0.11722 0.13011 0.13291 0.13530 0.14297 0.14530 0.15838 0.15963 0.18549 0.19810 0.21692 0.23082 0.23404 0.24815 0.25551 0.25923 0.26897 0.27631 0.28754 0.28928 0.29698 0.30802 0.31087 0.32002 0.32314 0.33469 0.34164 0.34669 0.35186 0.35700 0.36646 0.37209 0.38128 0.38936 0.40510 0.41104 0.41662 0.41876 0.42780 0.43706 0.46323 0.47113 0.48754 0.51764 0.54341 0.55654 0.57775 0.59940 0.60995 0.61620 0.63151 0.64717 0.66005 0.66216 0.68248 0.71677 0.74179 0.74722 0.77457 0.78297 0.80720 0.84153 0.84685 0.87812 0.88342 0.90772 0.93681 0.94773 0.97413 1.02018 1.06423 1.08852 1.10605 1.11795 1.13207 1.17484 1.19582 1.24039 1.28303 1.32262 1.34025 1.35717 1.52176 1.67771 5.14817 5.15771 5.25257 7.35849 22.32978 22.36361 22.39851 22.42747 22.55832 22.58793 22.59389 22.62587 22.65285 22.70780 31.45411 31.52792 41.48461 191.59039 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 O N N C C C C C C C C C C H H H H H H H H H H 0.180979 -0.224582 -0.008144 0.010939 -0.759332 -0.751770 0.403321 0.250445 -0.387475 -0.252960 -0.366666 -0.168505 -0.296491 -0.245280 0.276095 0.269146 0.253327 0.291503 0.261502 0.254236 0.257473 0.260612 0.245028 0.246599 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O N N C C C C C C C C C C 0.180979 -0.224582 -0.008144 0.010939 -0.214091 -0.206941 0.403321 0.250445 -0.125973 0.001276 -0.109193 0.092107 -0.051463 0.001319 0.00000 4.71210973e-01 1.82945948e-01 6.06145234e-01 2.32223077e+02 7.10812991e+00 1.20666489e+02 2.76852317e+00 2.25569238e+00 8.96944668e+01 -15.8969 -5.1750 -0.0016 -0.0006 0.0026 3.7757 14.1339 19.6996 37.5961 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 12.2877 19.3587 37.5610 48.2425 60.4560 106.7479 146.2587 202.9729 296.7535 314.2670 328.0508 397.0890 473.8203 570.9071 591.0322 597.1354 629.2238 667.8557 675.6428 718.9865 733.1450 769.3352 822.0262 827.3568 841.7985 853.4666 872.2270 879.7727 890.4201 913.2827 933.4397 958.7574 974.8592 1008.7697 1032.6299 1048.8484 1093.1307 1105.1575 1135.6551 1166.0378 1212.4741 1228.9731 1238.2991 1243.1026 1249.5892 1274.3432 1306.3882 1367.0405 1387.3941 1435.4055 1438.6047 1446.4580 1481.9349 1501.2352 1532.9013 1585.1691 3017.7039 3028.8916 3102.0800 3108.1628 3137.0041 3142.2558 3163.3513 3220.0357 3235.0487 3269.0293 6.7547 4.8918 4.8584 5.1742 4.6817 5.8527 6.9093 4.4611 5.4828 2.4698 2.6073 4.0338 6.6421 6.6981 3.6820 5.0863 6.9177 5.3043 5.3097 4.1308 1.3347 2.3985 1.4077 3.6788 1.8537 1.7702 5.9836 1.3820 1.7577 2.2647 1.4513 1.4860 5.1279 1.5925 2.8351 2.4826 1.3289 1.3518 1.5661 1.7316 1.2241 1.6225 1.6430 4.8646 2.6072 1.5504 1.4182 2.5187 1.8322 1.2176 1.3234 1.4494 4.9067 7.5326 4.7748 6.7294 1.0582 1.0570 1.1076 1.1073 1.0882 1.0924 1.0996 1.0924 1.0989 1.1083 0.0006 0.0011 0.0040 0.0071 0.0101 0.0393 0.0871 0.1083 0.2845 0.1437 0.1653 0.3747 0.8786 1.2863 0.7578 1.0686 1.6137 1.3939 1.4281 1.2581 0.4227 0.8364 0.5605 1.4837 0.7740 0.7597 2.6821 0.6302 0.8211 1.1129 0.7451 0.8048 2.8713 0.9548 1.7812 1.6091 0.9356 0.9727 1.1900 1.3871 1.0602 1.4438 1.4843 4.4290 2.3986 1.4835 1.4261 2.7732 2.0779 1.4781 1.6137 1.7867 6.3489 10.0021 6.6104 9.9626 5.6778 5.7132 6.2800 6.3025 6.3094 6.3553 6.4830 6.6733 6.7760 6.9781 0.4452 0.3203 0.4113 0.3251 1.7501 1.4683 0.7127 1.7487 3.3240 3.6132 2.6098 16.7411 2.6889 1.1900 11.7674 4.6804 4.7481 7.3082 24.1656 0.6049 95.0866 14.1412 23.9005 1.5820 10.3142 17.7411 2.0200 0.4760 4.1114 10.4818 0.5106 0.0389 12.2017 31.7229 3.5071 5.8766 2.5185 5.7087 10.5727 4.4335 15.6303 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