Gaussian 09 GINC-KIMIK2034 CBGUSER 000242774 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.22659999999985 0 1 AuxInfo=1/0/N:15,16,11,12,13,14,9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.1,12.1,13.1,14.1/rA:26SSO1O1O1O1N2N2C3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s7;s8;s9;s9;s10s11;s10s12;s1;s2;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19951.inp" -scrdir="/scratch/" chk=000242774.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000242774 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 32 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 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 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 R26 1 1 1 1 2 2 2 2 7 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 16 3 4 7 15 5 6 8 16 9 10 11 12 13 14 13 17 14 18 19 20 21 22 23 24 25 26 1.4448 1.4448 1.7267 1.7375 1.4448 1.4448 1.7267 1.7375 1.2866 1.2866 1.4901 1.4909 1.4901 1.4909 1.3376 1.0952 1.3377 1.098 1.0952 1.098 1.1021 1.1011 1.1021 1.1021 1.1021 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 3 3 3 4 4 7 5 5 5 6 6 8 1 2 7 7 11 8 8 13 9 9 13 9 9 14 10 10 11 10 10 12 1 1 1 21 21 22 2 2 2 24 24 25 1 1 1 1 1 1 2 2 2 2 2 2 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 4 7 15 7 15 15 6 8 16 8 16 16 9 10 11 12 12 13 14 14 13 17 17 14 18 18 11 19 19 12 20 20 21 22 23 22 23 23 24 25 26 25 26 26 118.7371 107.0869 110.4759 107.0853 110.4757 101.4266 118.7374 107.0853 110.476 107.0868 110.4757 101.4263 129.4248 129.4244 117.9125 126.1531 115.9343 117.9124 126.1528 115.9347 122.0433 115.5541 122.4026 122.0222 116.8581 121.1197 122.0436 115.554 122.4024 122.0218 116.8583 121.1199 113.241 112.8538 113.2419 105.6648 105.4627 105.665 113.2404 113.2426 112.8538 105.4625 105.6649 105.665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 15 3 3 3 4 4 4 7 7 7 5 6 16 5 5 5 6 6 6 8 8 8 1 1 2 2 7 7 12 12 7 7 11 11 8 8 14 14 8 8 13 13 9 9 17 17 9 9 18 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 7 7 7 15 15 15 15 15 15 15 15 15 8 8 8 16 16 16 16 16 16 16 16 16 9 9 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 9 9 9 21 22 23 21 22 23 21 22 23 10 10 10 24 25 26 24 25 26 24 25 26 11 12 13 14 13 17 13 17 14 18 14 18 11 19 11 19 12 20 12 20 10 19 10 19 10 20 10 20 -64.2201 64.1469 179.963 -53.289 66.7033 -173.3033 173.2975 -66.7102 53.2832 60.0052 179.9975 -60.0091 -64.0741 64.2931 -179.8904 -173.293 -53.2789 66.7149 53.2931 173.3072 -66.699 -60.0007 60.0133 -179.9929 179.9577 0.0117 -179.945 0.0113 -179.9779 0.0347 -0.0264 179.9862 179.972 -0.0442 0.025 -179.9911 179.9786 -0.0289 0.0179 -179.9896 -179.9762 0.0429 -0.0192 179.9999 0.0051 -179.9869 179.9916 -0.0003 -0.0025 179.9776 -179.9856 -0.0055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 132 156 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 26 26 26 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= 7750 NPrTT= 38590 LenC2= 6465 LenP2D= 20444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.17D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00887 0.00909 0.00943 0.01111 0.01197 0.01197 0.01580 0.01701 0.01884 0.01927 0.02172 0.02227 0.02281 0.03159 0.03258 0.05648 0.06894 0.06971 0.06971 0.07117 0.08971 0.09331 0.10224 0.11267 0.11476 0.14867 0.15923 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16043 0.16106 0.16477 0.19112 0.19276 0.19499 0.22000 0.22890 0.24344 0.25000 0.25000 0.25000 0.25120 0.28650 0.31732 0.31858 0.32201 0.32854 0.33080 0.33396 0.33450 0.33451 0.33451 0.33498 0.33557 0.33670 0.33904 0.34063 0.34217 0.34401 0.35718 0.41451 0.53960 0.60049 0.71066 0.72955 0.98313 0.98316 0.98326 RFO step: Lambda=-1.17487018D-06. 1 2 3 0.00189006 0.00000307 0.00000000 0.00000094 0.00000040 0.00000040 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 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.07949 3.07963 3.68701 3.58528 3.07976 3.07936 3.68701 3.58528 2.51846 2.51846 2.79088 2.79143 2.79088 2.79143 2.58530 2.06731 2.58711 2.06779 2.06731 2.06779 2.07404 2.07618 2.07404 2.07403 2.07404 2.07618 2.08577 1.92376 1.91077 1.92442 1.91081 1.66092 2.08578 1.92535 1.91080 1.92284 1.91076 1.66092 2.01947 2.01950 1.99725 2.23101 2.05492 1.99725 2.23102 2.05492 2.11438 2.04206 2.12674 2.11388 2.07557 2.09373 2.11438 2.04206 2.12674 2.11388 2.07557 2.09374 1.85622 1.84133 1.85626 1.96694 1.96435 1.96692 1.85616 1.85632 1.84133 1.96435 1.96697 1.96689 -1.17264 1.16724 3.13900 -0.93400 1.15888 -3.03142 3.03163 -1.15867 0.93422 1.04845 3.14133 -1.04897 -1.16030 1.17960 -3.13229 -3.03176 -0.93434 1.15854 0.93388 3.03130 -1.15901 -1.04757 1.04985 -3.14046 -3.14074 -0.00186 -3.13983 0.00421 3.14144 -0.00091 0.00226 -3.14009 -3.14116 -0.00034 -0.00235 3.13847 3.14100 0.00054 -0.00278 3.13994 -3.14142 0.00180 0.00269 -3.13728 0.00031 3.14072 -3.14049 -0.00008 -0.00013 3.13982 -3.14094 -0.00099 0.00020 0.00022 0.00008 -0.00022 0.00024 0.00017 0.00008 -0.00022 0.00006 0.00006 0.00004 -0.00009 0.00004 -0.00009 -0.00014 -0.00001 -0.00015 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00003 -0.00004 -0.00004 0.00003 -0.00005 0.00002 0.00011 -0.00004 -0.00002 0.00002 -0.00006 0.00003 0.00011 -0.00020 -0.00019 -0.00009 0.00009 0.00000 -0.00009 0.00010 0.00000 -0.00001 0.00003 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00002 0.00000 -0.00001 -0.00004 0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00004 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00007 -0.00006 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00008 -0.00005 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00007 0.00001 0.00008 0.00001 0.00002 0.00004 -0.00004 -0.00003 -0.00004 -0.00004 0.00004 0.00004 -0.00003 -0.00004 0.00004 0.00003 0.00004 0.00005 -0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00044 0.00044 -0.00111 -0.00062 0.00044 0.00044 -0.00111 -0.00062 -0.00002 -0.00002 -0.00020 0.00010 -0.00020 0.00010 -0.00005 0.00001 -0.00012 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00004 0.00011 -0.00003 0.00007 -0.00005 -0.00006 -0.00004 0.00006 -0.00005 0.00012 -0.00003 -0.00006 0.00041 0.00041 -0.00003 -0.00008 0.00011 -0.00003 -0.00008 0.00011 -0.00003 0.00010 -0.00007 -0.00008 0.00005 0.00004 -0.00003 0.00010 -0.00007 -0.00008 0.00005 0.00004 -0.00003 -0.00003 -0.00001 0.00002 0.00000 0.00002 -0.00003 -0.00001 -0.00003 0.00000 0.00002 0.00002 0.00006 0.00017 0.00010 -0.00008 -0.00007 -0.00006 0.00004 0.00005 0.00006 0.00001 0.00001 0.00002 -0.00023 -0.00012 -0.00016 -0.00004 -0.00006 -0.00005 0.00008 0.00007 0.00008 -0.00002 -0.00003 -0.00002 -0.00115 0.00061 0.00112 -0.00063 0.00057 0.00082 -0.00100 -0.00075 -0.00082 -0.00090 0.00099 0.00092 -0.00057 -0.00081 0.00099 0.00075 0.00081 0.00088 -0.00100 -0.00092 0.00000 0.00026 -0.00026 0.00000 0.00000 -0.00008 0.00008 0.00000 0.00018 0.00020 0.00203 -0.00050 0.00023 0.00015 0.00203 -0.00050 -0.00004 -0.00004 0.00022 -0.00021 0.00023 -0.00021 -0.00012 -0.00004 -0.00015 0.00001 -0.00004 0.00001 -0.00004 -0.00008 -0.00004 -0.00005 -0.00004 -0.00008 -0.00029 -0.00012 0.00027 -0.00009 0.00026 0.00007 -0.00028 0.00012 0.00026 -0.00032 0.00025 0.00006 -0.00102 -0.00100 -0.00009 0.00017 -0.00008 -0.00010 0.00018 -0.00008 -0.00001 0.00012 -0.00011 0.00009 -0.00010 0.00001 -0.00001 0.00012 -0.00011 0.00009 -0.00010 0.00001 -0.00016 0.00030 -0.00013 0.00002 -0.00004 0.00001 -0.00017 -0.00012 0.00030 -0.00004 0.00002 0.00000 -0.00003 -0.00061 -0.00032 -0.00006 0.00003 0.00013 -0.00010 -0.00001 0.00008 -0.00010 -0.00001 0.00009 0.00230 0.00173 0.00196 0.00007 -0.00012 -0.00002 0.00003 -0.00015 -0.00006 0.00029 0.00011 0.00020 -0.00072 0.00021 0.00134 0.00034 0.00042 0.00051 -0.00041 -0.00032 -0.00056 -0.00075 0.00040 0.00021 -0.00060 -0.00060 0.00029 0.00029 0.00071 0.00110 -0.00031 0.00007 0.00007 0.00008 -0.00003 -0.00002 -0.00004 -0.00042 0.00015 -0.00023 0.00062 0.00064 0.00092 -0.00112 0.00067 0.00059 0.00092 -0.00112 -0.00006 -0.00006 0.00002 -0.00011 0.00002 -0.00011 -0.00017 -0.00003 -0.00027 -0.00001 -0.00003 -0.00001 -0.00003 -0.00008 -0.00003 -0.00004 -0.00003 -0.00008 -0.00032 -0.00001 0.00023 -0.00002 0.00020 0.00000 -0.00032 0.00018 0.00020 -0.00020 0.00022 0.00000 -0.00061 -0.00059 -0.00012 0.00009 0.00003 -0.00013 0.00010 0.00003 -0.00004 0.00022 -0.00018 0.00001 -0.00005 0.00004 -0.00004 0.00022 -0.00018 0.00001 -0.00005 0.00004 -0.00018 0.00027 -0.00014 0.00004 -0.00003 0.00003 -0.00020 -0.00012 0.00027 -0.00003 0.00005 0.00003 0.00003 -0.00044 -0.00022 -0.00014 -0.00005 0.00006 -0.00006 0.00003 0.00014 -0.00009 0.00000 0.00011 0.00207 0.00161 0.00180 0.00003 -0.00017 -0.00007 0.00011 -0.00009 0.00002 0.00028 0.00008 0.00018 -0.00188 0.00081 0.00246 -0.00028 0.00099 0.00133 -0.00141 -0.00107 -0.00138 -0.00164 0.00139 0.00112 -0.00116 -0.00141 0.00129 0.00104 0.00152 0.00198 -0.00131 -0.00085 0.00007 0.00034 -0.00028 -0.00002 -0.00003 -0.00050 0.00024 -0.00023 3.08011 3.08027 3.68793 3.58416 3.08043 3.07995 3.68793 3.58416 2.51840 2.51840 2.79090 2.79132 2.79090 2.79132 2.58513 2.06728 2.58684 2.06778 2.06728 2.06778 2.07400 2.07610 2.07400 2.07399 2.07401 2.07610 2.08544 1.92375 1.91100 1.92440 1.91101 1.66093 2.08546 1.92553 1.91100 1.92264 1.91098 1.66092 2.01886 2.01891 1.99713 2.23111 2.05495 1.99712 2.23112 2.05495 2.11434 2.04228 2.12656 2.11390 2.07551 2.09378 2.11434 2.04228 2.12656 2.11389 2.07551 2.09378 1.85603 1.84160 1.85612 1.96698 1.96432 1.96696 1.85596 1.85620 1.84160 1.96432 1.96702 1.96692 -1.17261 1.16679 3.13877 -0.93414 1.15883 -3.03136 3.03158 -1.15864 0.93436 1.04836 3.14133 -1.04886 -1.15823 1.18121 -3.13049 -3.03174 -0.93452 1.15847 0.93399 3.03121 -1.15899 -1.04729 1.04993 -3.14027 3.14057 -0.00104 -3.13737 0.00393 -3.14076 0.00042 0.00085 -3.14116 3.14065 -0.00199 -0.00096 3.13959 3.13983 -0.00088 -0.00149 3.14098 -3.13990 0.00378 0.00138 -3.13812 0.00038 3.14105 -3.14077 -0.00010 -0.00017 3.13932 -3.14071 -0.00122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000244 0.000068 0.005522 0.001891 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.586501e-06 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 R26 1 1 1 1 2 2 2 2 7 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 16 3 4 7 15 5 6 8 16 9 10 11 12 13 14 13 17 14 18 19 20 21 22 23 24 25 26 1.6296 1.6297 1.9511 1.8973 1.6297 1.6295 1.9511 1.8973 1.3327 1.3327 1.4769 1.4772 1.4769 1.4772 1.3681 1.094 1.369 1.0942 1.094 1.0942 1.0975 1.0987 1.0975 1.0975 1.0975 1.0987 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 3 3 3 4 4 7 5 5 5 6 6 8 1 2 7 7 11 8 8 13 9 9 13 9 9 14 10 10 11 10 10 12 1 1 1 21 21 22 2 2 2 24 24 25 1 1 1 1 1 1 2 2 2 2 2 2 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 4 7 15 7 15 15 6 8 16 8 16 16 9 10 11 12 12 13 14 14 13 17 17 14 18 18 11 19 19 12 20 20 21 22 23 22 23 23 24 25 26 25 26 26 119.5058 110.2232 109.479 110.2613 109.4813 95.164 119.5062 110.3144 109.4809 110.1708 109.4783 95.1638 115.7072 115.7086 114.434 127.8276 117.7382 114.4337 127.8279 117.7382 121.1451 117.0017 121.8532 121.1166 118.9213 119.9621 121.1451 117.0016 121.8532 121.1164 118.9211 119.9624 106.3534 105.5006 106.356 112.6972 112.5491 112.6964 106.3501 106.3594 105.5004 112.5491 112.6991 112.6946 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 15 3 3 3 4 4 4 7 7 7 5 6 16 5 5 5 6 6 6 8 8 8 1 1 2 2 7 7 12 12 7 7 11 11 8 8 14 14 8 8 13 13 9 9 17 17 9 9 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 7 7 7 15 15 15 15 15 15 15 15 15 8 8 8 16 16 16 16 16 16 16 16 16 9 9 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 9 9 9 21 22 23 21 22 23 21 22 23 10 10 10 24 25 26 24 25 26 24 25 26 11 12 13 14 13 17 13 17 14 18 14 18 11 19 11 19 12 20 12 20 10 19 10 19 10 20 10 -67.1874 66.8777 179.8512 -53.5142 66.3989 -173.6875 173.6999 -66.387 53.5266 60.0718 179.985 -60.1015 -66.4803 67.586 -179.4668 -173.7072 -53.5338 66.3792 53.5073 173.6806 -66.4064 -60.0213 60.152 -179.935 180.0488 -0.1063 -179.8989 0.2414 -180.0089 -0.0522 0.1295 -179.9138 180.0249 -0.0196 -0.1347 179.8208 179.9659 0.0307 -0.1593 179.9055 -179.9903 0.103 0.154 -179.7527 0.0178 179.9498 -179.9368 -0.0048 -0.0076 179.8982 -179.9627 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 0 252.22659999999985 AuxInfo=1/0/N:15,16,11,12,13,14,9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.1,12.1,13.1,14.1/rA:26SSO1O1O1O1N2N2C3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s7;s8;s9;s9;s10s11;s10s12;s1;s2;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.864878 0.000000 1.444762 7.854261 0.000000 1.444769 7.854182 2.486334 0.000000 7.852882 1.444777 7.974080 7.576798 0.000000 7.855554 1.444755 7.579551 7.977169 2.486338 0.000000 1.726747 6.791332 2.556368 2.556346 6.934608 6.936633 0.000000 6.791340 1.726747 6.935714 6.935551 2.556351 2.556360 5.485221 0.000000 2.731048 5.514915 3.242200 3.241685 5.711094 5.713266 1.286571 4.203014 0.000000 5.514931 2.731035 5.712382 5.712017 3.241192 3.242667 4.203023 1.286563 2.918772 0.000000 4.064066 5.199642 4.600475 4.600729 5.594464 5.595113 2.381317 3.606582 1.490126 2.474774 0.000000 3.265293 4.602490 3.415416 3.414436 4.667255 4.670612 2.478133 3.671338 1.490875 2.475313 2.527127 0.000000 5.199658 4.064049 5.594731 5.594882 4.600554 4.600611 3.606594 2.381302 2.474777 1.490119 1.337566 2.859306 0.000000 4.602517 3.265266 4.669348 4.668577 3.413106 3.416691 3.671354 2.478119 2.475320 1.490871 2.859311 1.337717 2.527123 0.000000 1.737481 9.381883 2.619621 2.619623 9.420318 9.422683 2.681276 8.153015 3.951423 6.867231 4.966288 4.845581 6.254597 6.159324 0.000000 9.381881 1.737480 9.421895 9.421110 2.619633 2.619611 8.153007 2.681270 6.867215 3.951407 6.254579 6.159296 4.966269 4.845552 10.807653 0.000000 4.285345 6.173764 4.951130 4.951731 6.599024 6.599126 2.569147 4.513939 2.197257 3.486821 1.095212 3.501343 2.135081 3.952071 4.803705 7.086396 0.000000 2.891664 5.273407 2.858609 2.856836 5.184882 5.189075 2.746582 4.594216 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190 191 192 193 194 195 196 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S 0.74092 1.22756 0.97461 1.00709 1.17089 0.36231 1.79945 1.79859 1.80116 0.20838 0.20882 0.20719 0.74686 0.72788 0.76327 0.50193 0.40516 0.20580 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0.74095 0.01956 0.12167 0.21912 1.17441 0.81395 0.76093 0.54323 0.94726 0.92640 0.73697 0.00008 0.10629 0.21470 1.17406 0.81427 0.73253 0.75860 0.87039 0.94334 0.98769 0.12577 0.17581 0.21918 1.17406 0.81427 0.73253 0.75860 0.87040 0.94333 0.98769 0.12579 0.17580 0.21918 0.50891 0.22242 0.50691 0.21053 0.50891 0.22242 0.50691 0.21053 0.49574 0.21823 0.49579 0.21289 0.49574 0.21824 0.49574 0.21822 0.49574 0.21825 0.49579 0.21289 -0.0003 6.5183 0.0178 6.5184 -72.2131 -113.7237 -123.0284 0.0020 0.0342 0.0110 30.7753 -10.7353 -20.0400 0.0020 0.0342 0.0110 -0.0167 82.2761 0.2177 0.0112 121.7906 0.3925 -0.0001 41.8642 -0.0276 -0.0053 -5421.5313 -767.5393 -361.3566 -0.0520 1.1438 -0.2209 -0.0893 0.6036 -0.3914 -1571.9548 -1526.7142 -225.0119 -0.0751 0.0724 -0.0739 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.22659999999985 AuxInfo=1/0/N:15,16,11,12,13,14,9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.1,12.1,13.1,14.1/rA:26SSO1O1O1O1N2N2C3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s7;s8;s9;s9;s10s11;s10s12;s1;s2;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.634925 0.000000 1.629597 7.609458 0.000000 1.629669 7.605399 2.815552 0.000000 7.597075 1.629737 7.750735 7.219844 0.000000 7.617889 1.629528 7.244687 7.771193 2.815558 0.000000 1.951083 6.791677 2.942867 2.943596 6.975203 6.989195 0.000000 6.791642 1.951082 6.984258 6.979975 2.944589 2.941885 5.542939 0.000000 2.799762 5.472472 3.452515 3.450706 5.725464 5.738774 1.332713 4.222232 0.000000 5.472437 2.799782 5.734110 5.729969 3.448491 3.454818 4.222232 1.332713 2.895778 0.000000 4.172490 5.277787 4.816273 4.814676 5.748902 5.754764 2.363381 3.628878 1.476868 2.478469 0.000000 3.141107 4.507710 3.412359 3.405633 4.628640 4.649994 2.524442 3.736486 1.477161 2.479201 2.528615 0.000000 5.277766 4.172500 5.753211 5.750346 4.814625 4.816392 3.628880 2.363378 2.478467 1.476869 1.368083 2.875213 0.000000 4.507663 3.141155 4.642606 4.635833 3.398298 3.419871 3.736487 2.524445 2.479204 1.477161 2.875216 1.369042 2.528616 0.000000 1.897250 9.361944 2.883939 2.884036 9.367431 9.386933 2.841239 8.312036 4.103652 6.979756 5.176023 4.862131 6.469252 6.221807 0.000000 9.361872 1.897250 9.381839 9.372270 2.884083 2.883873 8.312009 2.841234 6.979732 4.103634 6.469226 6.221782 5.175999 4.862108 11.008079 0.000000 4.484296 6.274554 5.253464 5.253584 6.769323 6.772473 2.536072 4.518310 2.201131 3.485732 1.093971 3.505625 2.155949 3.967768 5.091983 7.327939 0.000000 2.685138 5.099779 2.776064 2.765022 5.034265 5.061817 2.825268 4.650695 2.223217 3.474498 3.519365 1.094226 3.969152 2.137272 4.559336 6.920211 4.405929 0.000000 6.274540 4.484289 6.771986 6.769720 5.255943 5.251115 4.518313 2.536065 3.485731 2.201131 2.155949 3.967765 1.093971 3.505625 7.327966 5.091959 2.522758 5.061943 0.000000 5.099726 2.685206 5.052737 5.043127 2.753346 2.787936 4.650697 2.825272 3.474503 2.223216 3.969155 2.137277 3.519365 1.094227 6.920241 4.559309 5.061946 2.462020 4.405927 0.000000 2.444734 9.516615 3.017612 3.774545 9.705217 9.454852 2.918283 8.362653 4.191568 7.046694 5.102547 5.096194 6.418361 6.414125 1.097533 11.099298 4.898741 4.923339 7.207743 7.177858 0.000000 2.433260 10.067581 3.107250 3.107241 9.991993 10.013755 3.822490 9.159535 5.010174 7.829334 6.183192 5.567812 7.438590 6.936374 1.098666 11.781574 6.164979 5.079672 8.339121 7.521823 1.828169 0.000000 2.444771 9.514512 3.774466 3.017839 9.436003 9.722189 2.918637 8.360290 4.190524 7.044463 5.101449 5.093267 6.416600 6.410942 1.097533 11.094037 4.898657 4.919343 7.206247 7.173498 1.825653 1.828162 0.000000 9.520844 2.444684 9.456448 9.713908 3.774571 3.017448 8.365243 2.917692 7.049079 4.192777 6.419235 6.417481 5.102624 5.099357 11.101986 1.097530 7.208027 7.181859 4.897168 4.927543 11.084559 11.913711 11.227961 0.000000 9.510091 2.444822 9.713206 9.434095 3.017983 3.774426 8.357603 2.919219 7.041987 4.189259 6.415646 6.407485 5.101305 5.090016 11.091296 1.097536 7.205882 7.169380 4.900176 4.915031 11.223956 11.901890 11.068480 1.825653 0.000000 10.067528 2.433258 10.007413 9.998114 3.107210 3.107253 9.159524 3.822485 7.829325 5.010165 7.438575 6.936368 6.183175 5.567807 11.781596 1.098666 8.339102 7.521817 6.164956 5.079668 11.910383 12.499791 11.905317 1.828187 1.828144 0.000000 1.0781754 0.1618634 0.1517346 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= 186 186 186 186 186 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7750 NPrTT= 38590 LenC2= 6445 LenP2D= 20167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.47D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 186 186 186 186 186 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1514.94360365975 -1515.14057507604 -0.196971416292 -1515.08823119841 0.052343877630 -1514.30102670703 0.787204491381 -1515.76662661131 -1.465599904275 -1515.76307638436 0.003550226953 -1515.77655559202 -0.013479207667 -1515.78592048594 -0.009364893918 -1515.78599031050 -0.000069824562 -1515.78599691582 -0.000006605317 -1515.78600499865 -0.000008082829 -1515.78589264829 0.000112350357 -1515.78589044421 0.000002204085 -1515.78589325488 -0.000002810673 -1515.78589314363 0.000000111252 -1515.78589326956 -0.000000125935 -1515.78589329477 -0.000000025205 -1515.78589329626 -0.000000001491 -1515.78589329632 -0.000000000059 -1515.78589329636 -0.000000000039 -1515.78589330 20 1.513479440677e+03 -6.271983794284e+03 1.893453218170e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.28298873e-04 2.56450910e+00 6.99351774e-03 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 16 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.003495773 0.115408487 0.000191490 0.003484310 0.115408521 0.000367736 0.011680025 -0.097226121 -0.168500848 0.011727760 -0.097721201 0.168223853 -0.011835641 -0.097933747 0.168095809 -0.011551387 -0.097015171 -0.168626461 -0.013356199 0.062083406 0.000067236 0.013361108 0.062085414 0.000065861 0.042273506 -0.010846778 -0.000106317 -0.042278902 -0.010853620 -0.000073919 -0.037720876 -0.002836723 0.000053906 -0.036302900 -0.001058648 0.000043533 0.037719054 -0.002827251 0.000036895 0.036299023 -0.001052918 0.000027276 -0.063149254 0.049207128 0.000075857 0.063144245 0.049214079 0.000178426 0.000221929 -0.000208592 -0.000009600 0.001300118 0.000645113 -0.000005373 -0.000222875 -0.000210226 -0.000010536 -0.001299429 0.000642971 -0.000005347 0.008421725 -0.003784337 -0.002334918 0.006874416 -0.009875830 -0.000014954 0.008422798 -0.003790306 0.002323169 -0.008419985 -0.003783667 -0.002344553 -0.008423967 -0.003793265 0.002313673 -0.006872830 -0.009876720 -0.000031892 0.168626461 0.051819330 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1515.95329829144 -1515.95332400503 -0.000025713588 -1515.95331845318 0.000005551854 -1515.95332467759 -0.000006224408 -1515.95332500346 -0.000000325875 -1515.95332507254 -0.000000069078 -1515.95332508293 -0.000000010395 -1515.95332508609 -0.000000003155 -1515.95332508650 -0.000000000407 -1515.95332508650 0.000000000000 -1515.95332508652 -0.000000000026 -1515.95332509 11 1.510623236578e+03 -6.165613419119e+03 1.842907791430e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S 0.74109 1.22730 0.97823 1.00519 1.15821 0.57552 1.79798 1.79585 1.79624 0.20997 0.20987 0.20802 0.70134 0.67750 0.70210 0.57295 0.45480 0.26014 0.74109 1.22730 0.97823 1.00519 1.15821 0.57552 1.79798 1.79585 1.79624 0.20997 0.20987 0.20802 0.70134 0.67750 0.70210 0.57294 0.45478 0.26016 1.13289 0.85890 0.98044 1.02206 1.22388 1.11975 0.90801 0.51108 0.43864 0.33134 1.13289 0.85890 0.98040 1.02210 1.22351 1.11912 0.90907 0.51095 0.43839 0.33195 1.13289 0.85890 0.98035 1.02214 1.22321 1.11671 0.91186 0.51085 0.43714 0.33352 1.13289 0.85890 0.98049 1.02201 1.22417 1.12214 0.90527 0.51117 0.43987 0.32980 1.16034 0.82962 0.91948 0.93842 0.97775 0.89948 0.84574 0.13688 0.27239 0.31068 1.16034 0.82962 0.91948 0.93842 0.97773 0.89951 0.84574 0.13686 0.27241 0.31068 1.17449 0.81395 0.78410 0.37590 0.88581 0.93314 0.72970 -0.06026 -0.02389 0.19678 1.17449 0.81395 0.78410 0.37589 0.88581 0.93314 0.72970 -0.06027 -0.02387 0.19678 1.17444 0.81402 0.76244 0.54546 0.93241 0.91986 0.74106 0.04148 0.11013 0.22158 1.17442 0.81397 0.76146 0.55552 0.93782 0.92745 0.73366 -0.00045 0.08759 0.21457 1.17444 0.81402 0.76244 0.54546 0.93240 0.91986 0.74106 0.04147 0.11015 0.22158 1.17442 0.81397 0.76146 0.55553 0.93783 0.92744 0.73365 -0.00044 0.08757 0.21457 1.17431 0.81423 0.73922 0.78321 0.78003 0.92808 0.98099 0.13325 0.17660 0.21498 1.17431 0.81423 0.73922 0.78321 0.78006 0.92806 0.98097 0.13327 0.17659 0.21497 0.50835 0.21966 0.50612 0.19458 0.50835 0.21966 0.50612 0.19459 0.50023 0.21628 0.50052 0.21684 0.50024 0.21635 0.50022 0.21621 0.50025 0.21641 0.50052 0.21684 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 25 26 S S O O O O N N C C C C C C C C H H H H H H H H H H 0.927716 0.927736 -0.526989 -0.527280 -0.527561 -0.526709 -0.290788 -0.290794 0.190292 0.190281 -0.262893 -0.205999 -0.262892 -0.205989 -0.724889 -0.724892 0.271992 0.299299 0.271992 0.299290 0.283494 0.282634 0.283410 0.283561 0.283342 0.282634 0.00000 -2.36996660e-04 2.80421240e+00 2.51199313e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0006 7.1276 0.0638 7.1279 -74.3363 -115.7648 -124.6133 0.0017 0.1828 -0.0204 30.5685 -10.8600 -19.7085 0.0017 0.1828 -0.0204 -0.0300 92.1764 1.2361 0.0063 93.1881 1.8362 -0.0030 43.3315 0.1492 -0.0817 -5411.1146 -940.6286 -426.2314 -0.0436 5.9895 -0.2063 -0.0211 4.1932 -0.5038 -1583.7735 -1491.7435 -273.3180 -1.0463 0.6514 -0.0766 0 -1515.9533251 7.462E-9 1.264E-4 22.7269603,-8.0741492,-14.6528111,0.001269,0.1358827,-0.0151335 C01 [X(C8H10N2O4S2)] -0.000237 2.8042124 0.0251199 @ -0.000342371 0.000314812 -0.000049025 0.000341714 0.000315043 -0.000060605 0.000058273 -0.000121516 -0.000154828 0.000061008 -0.000125110 0.000172490 -0.000058887 -0.000152504 0.000187141 -0.000058646 -0.000094112 -0.000139902 0.000005475 0.000228555 -0.000045931 -0.000005819 0.000228141 -0.000079723 0.000067226 -0.000311969 0.000240419 -0.000067002 -0.000311374 0.000245787 0.000097003 0.000060861 -0.000109212 0.000133429 0.000093140 -0.000079861 -0.000096933 0.000060938 -0.000108281 -0.000134376 0.000092333 -0.000085818 0.000126705 -0.000129405 0.000005926 -0.000126666 -0.000129464 0.000006908 0.000025085 -0.000000779 0.000014862 0.000008258 0.000001830 0.000003775 -0.000025126 -0.000000762 0.000015645 -0.000008278 0.000001838 0.000017343 0.000020465 -0.000019484 0.000003670 0.000018764 0.000026767 0.000000256 0.000014442 -0.000017589 -0.000002662 -0.000022134 -0.000019177 0.000003779 -0.000012815 -0.000017814 -0.000002496 -0.000018792 0.000026801 0.000000343 252.22659999999985 AuxInfo=1/0/N:15,16,11,12,13,14,9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.1,12.1,13.1,14.1/rA:26SSO1O1O1O1N2N2C3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s7;s8;s9;s9;s10s11;s10s12;s1;s2;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000242774 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H10N2O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.22659999999985 0 1 AuxInfo=1/0/N:15,16,11,12,13,14,9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.1,12.1,13.1,14.1/rA:26SSO1O1O1O1N2N2C3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s7;s8;s9;s9;s10s11;s10s12;s1;s2;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14910.inp" -scrdir="/scratch/" chk=000242774-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000242774 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 32 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 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 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| 0.000343 0.000126 0.034392 0.009961 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.855285e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1296.1290791148 196 448 196 68 68 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 26 26 26 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 0 0 252.22659999999985 AuxInfo=1/0/N:15,16,11,12,13,14,9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.1,12.1,13.1,14.1/rA:26SSO1O1O1O1N2N2C3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s7;s8;s9;s9;s10s11;s10s12;s1;s2;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.634924 0.000000 1.629596 7.609458 0.000000 1.629669 7.605398 2.815552 0.000000 7.597075 1.629738 7.750735 7.219843 0.000000 7.617889 1.629527 7.244688 7.771193 2.815557 0.000000 1.951083 6.791676 2.942867 2.943597 6.975202 6.989195 0.000000 6.791641 1.951082 6.984258 6.979974 2.944589 2.941885 5.542939 0.000000 2.799762 5.472472 3.452516 3.450706 5.725464 5.738774 1.332713 4.222231 0.000000 5.472437 2.799782 5.734110 5.729969 3.448492 3.454818 4.222232 1.332713 2.895777 0.000000 4.172490 5.277786 4.816273 4.814676 5.748901 5.754764 2.363381 3.628877 1.476867 2.478468 0.000000 3.141107 4.507709 3.412360 3.405633 4.628640 4.649994 2.524442 3.736486 1.477162 2.479201 2.528614 0.000000 5.277766 4.172500 5.753211 5.750346 4.814624 4.816392 3.628880 2.363377 2.478467 1.476868 1.368083 2.875212 0.000000 4.507662 3.141155 4.642607 4.635833 3.398298 3.419871 3.736487 2.524445 2.479205 1.477162 2.875216 1.369042 2.528616 0.000000 1.897251 9.361944 2.883939 2.884037 9.367432 9.386933 2.841239 8.312036 4.103653 6.979757 5.176024 4.862132 6.469252 6.221808 0.000000 9.361872 1.897250 9.381839 9.372269 2.884083 2.883873 8.312008 2.841234 6.979731 4.103634 6.469225 6.221781 5.175998 4.862108 11.008079 0.000000 4.484295 6.274554 5.253464 5.253584 6.769324 6.772474 2.536071 4.518310 2.201131 3.485732 1.093972 3.505625 2.155950 3.967769 5.091983 7.327939 0.000000 2.685138 5.099778 2.776065 2.765022 5.034264 5.061817 2.825269 4.650695 2.223218 3.474498 3.519366 1.094227 3.969152 2.137272 4.559337 6.920211 4.405930 0.000000 6.274540 4.484288 6.771987 6.769720 5.255943 5.251115 4.518313 2.536065 3.485731 2.201131 2.155949 3.967764 1.093972 3.505626 7.327967 5.091958 2.522759 5.061944 0.000000 5.099726 2.685205 5.052738 5.043127 2.753345 2.787936 4.650697 2.825271 3.474504 2.223216 3.969155 2.137277 3.519365 1.094227 6.920242 4.559309 5.061947 2.462020 4.405927 0.000000 2.444734 9.516615 3.017612 3.774545 9.705217 9.454853 2.918284 8.362653 4.191568 7.046693 5.102547 5.096194 6.418361 6.414126 1.097533 11.099298 4.898741 4.923340 7.207743 7.177858 0.000000 2.433260 10.067580 3.107249 3.107241 9.991993 10.013755 3.822490 9.159534 5.010174 7.829334 6.183192 5.567812 7.438590 6.936374 1.098666 11.781574 6.164979 5.079672 8.339121 7.521823 1.828169 0.000000 2.444772 9.514512 3.774466 3.017840 9.436003 9.722189 2.918637 8.360290 4.190524 7.044463 5.101449 5.093268 6.416601 6.410942 1.097533 11.094037 4.898657 4.919344 7.206247 7.173499 1.825653 1.828162 0.000000 9.520844 2.444684 9.456449 9.713907 3.774571 3.017448 8.365243 2.917693 7.049079 4.192777 6.419235 6.417481 5.102624 5.099358 11.101986 1.097530 7.208028 7.181859 4.897168 4.927543 11.084560 11.913711 11.227962 0.000000 9.510091 2.444822 9.713207 9.434095 3.017983 3.774426 8.357603 2.919219 7.041987 4.189260 6.415645 6.407485 5.101304 5.090016 11.091296 1.097536 7.205882 7.169380 4.900176 4.915031 11.223956 11.901890 11.068480 1.825653 0.000000 10.067527 2.433259 10.007414 9.998114 3.107210 3.107253 9.159524 3.822486 7.829326 5.010165 7.438575 6.936368 6.183175 5.567807 11.781597 1.098667 8.339103 7.521817 6.164956 5.079667 11.910383 12.499791 11.905317 1.828187 1.828145 0.000000 C8H10N2O4S2 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 0 0 252.22659999999985 AuxInfo=1/0/N:15,16,11,12,13,14,9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.1,12.1,13.1,14.1/rA:26SSO1O1O1O1N2N2C3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s7;s8;s9;s9;s10s11;s10s12;s1;s2;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0781754 0.1618634 0.1517346 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= 7750 NPrTT= 38590 LenC2= 6445 LenP2D= 20167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.47D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 186 186 186 186 186 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1515.01667624049 -1515.06604037583 -0.049364135339 -1514.04422266516 1.021817710669 -1513.82780089559 0.216421769569 -1515.90673333043 -2.078932434833 -1515.89470024605 0.012033084376 -1515.94079817408 -0.046097928030 -1515.95190697667 -0.011108802590 -1515.95300446929 -0.001097492615 -1515.95318836810 -0.000183898814 -1515.95318808197 0.000000286127 -1515.95323543716 -0.000047355189 -1515.95332373387 -0.000088296711 -1515.95330553805 0.000018195827 -1515.95332405561 -0.000018517568 -1515.95332497709 -0.000000921476 -1515.95332494997 0.000000027123 -1515.95332506318 -0.000000113213 -1515.95332506932 -0.000000006144 -1515.95332506975 -0.000000000425 -1515.95332506991 -0.000000000158 -1515.95332506991 -0.000000000001 -1515.95332507 22 1.510623234102e+03 -6.165613444112e+03 1.842907805825e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 939524096 MDV= 753017104 LenX= 753017104 LenY= 752978247 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= 19306 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190201005. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.07D-14 1.23D-09 XBig12= 1.83D+03 2.77D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.07D-14 1.23D-09 XBig12= 1.26D+03 7.36D+00. 78 vectors produced by pass 2 Test12= 1.07D-14 1.23D-09 XBig12= 8.64D+00 5.01D-01. 78 vectors produced by pass 3 Test12= 1.07D-14 1.23D-09 XBig12= 4.62D-03 1.22D-02. 70 vectors produced by pass 4 Test12= 1.07D-14 1.23D-09 XBig12= 2.34D-06 2.88D-04. 17 vectors produced by pass 5 Test12= 1.07D-14 1.23D-09 XBig12= 1.57D-10 1.59D-06. 3 vectors produced by pass 6 Test12= 1.07D-14 1.23D-09 XBig12= 2.98D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 1.18D-14 Solved reduced A of dimension 402 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.319 0.000 149.666 0.003 0.012 112.071 806.055 -0.002 391.026 -0.451 0.226 321.100 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1237.200S 2018-01-16T17:12:33.000+01:00 -88.30625 -88.30625 -18.77903 -18.77902 -18.77902 -18.77901 -14.06728 -14.06728 -10.00988 -10.00984 -9.96533 -9.96487 -9.96366 -9.96321 -9.96211 -9.96211 -7.89811 -7.89811 -5.91783 -5.91783 -5.91649 -5.91649 -5.91507 -5.91506 -0.98493 -0.98486 -0.89028 -0.89027 -0.88803 -0.87539 -0.78781 -0.73915 -0.73471 -0.72927 -0.66031 -0.61716 -0.61288 -0.58547 -0.55873 -0.50200 -0.48130 -0.47451 -0.44692 -0.44118 -0.44037 -0.44003 -0.43185 -0.43116 -0.42577 -0.40872 -0.40706 -0.39776 -0.39542 -0.39062 -0.35996 -0.35930 -0.32297 -0.31729 -0.28857 -0.27542 -0.26234 -0.26087 -0.25481 -0.25283 -0.24879 -0.24573 -0.24445 -0.24229 -0.17554 -0.11413 -0.11366 -0.08183 -0.06233 -0.05558 -0.05494 -0.02348 -0.02308 0.00584 0.01721 0.05979 0.07050 0.07789 0.08221 0.11764 0.12493 0.12601 0.13523 0.14090 0.14149 0.14471 0.15526 0.16136 0.16882 0.21127 0.21909 0.21992 0.22015 0.22656 0.22694 0.23360 0.24871 0.28482 0.29117 0.30256 0.30354 0.30557 0.30743 0.32859 0.34009 0.34958 0.36214 0.36485 0.37448 0.39541 0.40706 0.42949 0.44286 0.44450 0.45472 0.46534 0.47022 0.48516 0.49506 0.54672 0.54770 0.55238 0.57543 0.59083 0.59378 0.60706 0.61618 0.62644 0.63737 0.65107 0.66866 0.68365 0.69058 0.70016 0.72427 0.75216 0.75747 0.76624 0.77729 0.78450 0.78829 0.80290 0.81527 0.84267 0.84416 0.87704 0.91605 0.94562 0.94921 0.97643 0.98914 1.02451 1.02716 1.03512 1.04535 1.06119 1.06671 1.12418 1.13520 1.23765 1.27819 1.29483 1.32146 1.32367 1.34400 1.43146 1.51974 1.57188 5.03361 5.04124 5.05070 5.05792 5.16421 5.18091 7.25639 7.27045 22.21911 22.49309 22.49908 22.49947 22.52181 22.53692 22.66683 22.70917 31.46574 31.50253 41.38384 41.38452 41.41857 41.42070 191.48101 191.49904 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 25 26 S S O O O O N N C C C C C C C C H H H H H H H H H H 0.927716 0.927736 -0.526989 -0.527281 -0.527561 -0.526710 -0.290787 -0.290795 0.190292 0.190281 -0.262892 -0.205998 -0.262892 -0.205989 -0.724889 -0.724892 0.271991 0.299298 0.271992 0.299290 0.283494 0.282634 0.283410 0.283561 0.283342 0.282634 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 15 16 S S O O O O N N C C C C C C C C 0.927716 0.927736 -0.526989 -0.527281 -0.527561 -0.526710 -0.290787 -0.290795 0.190292 0.190281 0.009099 0.093300 0.009100 0.093301 0.124650 0.124646 0.00000 1.03868556e-04 2.80421363e+00 -2.49543570e-02 3.58318841e+02 5.63894323e-05 1.49666176e+02 3.13197681e-03 1.18476844e-02 1.12070521e+02 -27.2962 -19.7320 -7.7318 -5.3135 -0.0024 -0.0014 -0.0012 2.5169 35.1699 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 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|A|A|A|A|A|A -26.0252 -19.6774 34.7704 60.2357 62.9396 107.3430 111.5850 156.5985 161.0516 161.5512 171.4322 192.2569 211.5097 230.3476 236.3253 244.8090 301.0142 319.2094 323.9634 335.4834 361.4877 378.7652 418.7340 491.4852 508.7707 547.8604 548.3271 595.9768 606.6574 632.3883 748.7785 757.3128 787.2794 797.2570 812.0282 813.6098 845.8091 893.1555 895.1390 939.9995 942.2871 988.8540 989.3057 990.0564 1024.1960 1024.9347 1111.2647 1205.2599 1263.0776 1315.1633 1315.2587 1322.5383 1374.4183 1391.1000 1413.7104 1413.9165 1415.6802 1415.6931 1446.0744 1505.6927 1583.3166 1630.3925 3040.0853 3040.0969 3155.6082 3160.7522 3174.5125 3184.7690 3188.5355 3188.5505 3196.1020 3196.1117 4.5056 7.5245 4.7411 7.8057 8.8301 5.7585 6.9773 4.8028 1.0373 1.0579 5.8052 6.1736 4.4055 4.3294 6.4757 4.2756 5.1087 7.4358 9.0617 8.9695 9.8561 9.2359 4.0514 2.1718 9.2077 10.3436 6.5496 8.7186 9.7687 7.5642 5.3302 1.3684 5.6198 7.6002 12.7305 12.0152 1.7963 3.4175 3.3132 3.2837 1.3698 1.3022 1.2846 1.3105 1.7806 1.7925 1.5622 1.2352 2.0012 1.1448 1.1355 1.9349 1.7960 2.0844 1.0545 1.0523 1.0522 1.0522 8.7433 5.5769 7.7302 6.4118 1.0249 1.0249 1.0885 1.0872 1.0995 1.1006 1.1077 1.1077 1.1075 1.1075 0.0018 0.0017 0.0034 0.0167 0.0206 0.0391 0.0512 0.0694 0.0159 0.0163 0.1005 0.1344 0.1161 0.1353 0.2131 0.1510 0.2727 0.4464 0.5603 0.5948 0.7588 0.7807 0.4185 0.3091 1.4043 1.8292 1.1602 1.8245 2.1182 1.7823 1.7608 0.4624 2.0522 2.8462 4.9458 4.6861 0.7572 1.6063 1.5641 1.7095 0.7166 0.7502 0.7408 0.7568 1.1005 1.1095 1.1367 1.0572 1.8811 1.1667 1.1574 1.9940 1.9989 2.3766 1.2417 1.2395 1.2424 1.2424 10.7723 7.4492 11.4177 10.0419 5.5809 5.5809 6.3865 6.3991 6.5282 6.5773 6.6351 6.6351 6.6657 6.6657 12.3019 0.0025 0.0020 0.9729 0.0063 18.0437 0.3352 0.9142 0.0001 0.0522 10.1343 0.0002 0.2638 1.1513 0.5261 0.0000 0.0020 24.1538 2.8834 71.1690 35.4606 219.4625 0.0000 5.8251 0.4981 13.3468 33.0378 162.0624 0.6869 0.7114 0.0031 0.3410 60.5210 8.0094 0.2006 77.3238 49.8894 0.0027 87.4691 0.1346 0.0032 44.5699 0.0029 38.7104 0.0055 122.4967 22.9400 0.0466 7.3653 4.2223 2.4279 1.0101 26.0200 4.8126 16.1878 8.2080 0.0033 26.5843 1.2103 258.2919 16.0014 0.0661 0.4383 0.1084 0.4398 1.5557 0.4416 4.3538 0.7547 0.2816 0.0883 0.0813 16 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 0.01 0.12 0.07 0.06 -0.11 -0.07 0.07 0.11 -0.07 0.06 -0.12 0.07 0.06 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.00 0.00 -0.20 0.00 0.00 0.14 0.00 0.00 -0.20 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 0.27 0.00 0.00 -0.40 0.00 0.00 0.27 0.00 0.00 -0.39 0.07 0.05 -0.20 0.00 0.00 -0.19 -0.07 -0.04 -0.20 -0.07 0.05 -0.20 0.07 -0.04 -0.20 0.00 0.00 -0.19 0.00 0.00 0.05 0.00 0.00 -0.05 0.13 0.19 0.18 -0.13 -0.19 0.18 -0.13 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