Gaussian 09 GINC-KIMIK2027 CBGUSER 000262170 EM64L-G09RevD.01 7-Mar-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 198.15589999999992 0 1 AuxInfo=1/0/N:16,15,13,14,9,10,11,12,6,7,8,5,3,4,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:29ON2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s1s3;;s3;s4;s2s5;s6;s7s9;s5;s5;s11;s12;s13s14;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14124.inp" -scrdir="/scratch/" chk=000262170.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 000262170 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R27 R28 R29 R30 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 16 4 16 3 8 4 6 7 8 11 12 9 17 10 18 19 10 20 21 13 22 14 23 15 24 15 25 26 27 28 29 1.3784 1.4494 1.4195 1.298 1.4267 1.4086 1.3999 1.4814 1.4068 1.4046 1.3962 1.0935 1.3971 1.0852 1.1061 1.3971 1.0879 1.0899 1.3961 1.0887 1.3974 1.0927 1.3994 1.0884 1.398 1.0887 1.0883 1.0976 1.0937 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A45 A46 A47 4 3 2 2 4 1 1 3 8 8 11 3 3 9 4 4 10 2 2 5 6 6 10 7 7 9 5 5 13 5 5 14 11 11 15 12 12 15 13 13 14 1 1 1 27 27 28 1 2 3 3 3 4 4 4 5 5 5 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 15 15 15 16 16 16 16 16 16 16 8 4 6 6 3 7 7 11 12 12 9 17 17 10 18 18 5 19 19 10 20 20 9 21 21 13 22 22 14 23 23 15 24 24 15 25 25 14 26 26 27 28 29 28 29 29 118.1195 123.5204 127.6267 114.7799 117.5744 114.375 124.2348 121.3897 118.5866 121.9199 119.4931 121.0937 118.6002 120.3061 119.2428 121.0951 119.6613 119.3273 126.0775 114.5942 120.1611 119.738 120.1007 120.5367 119.5033 119.96 120.1109 120.1698 119.719 120.1166 119.5155 120.3677 120.1703 119.8945 119.9352 120.1913 119.7858 120.0229 119.9178 120.005 120.0772 101.6964 110.1676 110.3955 111.0848 110.9831 112.0545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 16 16 4 4 4 8 8 3 3 2 2 6 6 2 2 4 4 1 1 3 3 11 11 12 12 8 8 12 12 8 8 11 11 3 3 17 17 4 4 18 18 6 6 20 20 5 5 22 22 5 5 23 23 11 11 24 24 12 12 25 25 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 16 16 16 3 3 8 8 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 3 7 27 28 29 4 6 5 19 1 7 1 7 9 17 9 17 10 18 10 18 2 19 2 19 13 22 13 22 14 23 14 23 10 20 10 20 9 21 9 21 7 21 7 21 15 24 15 24 15 25 15 25 14 26 14 26 13 26 13 26 173.9964 -6.2681 -177.1658 64.9678 -59.3185 12.2202 -169.4195 -179.7978 0.6002 -2.1981 178.0581 179.4815 -0.2624 -178.6547 1.266 -0.1197 179.8009 -179.2673 0.4138 0.4504 -179.8685 -169.9206 9.7257 10.3075 -170.0463 -179.8325 0.3476 -0.0549 -179.8748 179.7406 -0.42 -0.0294 179.81 0.3093 -179.8387 -179.61 0.242 -0.257 179.7444 -179.9427 0.0587 -0.118 179.8806 -179.9695 0.0291 0.1122 -179.8822 179.9329 -0.0616 0.0567 -179.9915 -179.7813 0.1705 -0.0849 179.9355 179.9095 -0.0701 0.0003 179.9799 -179.9514 0.0282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 174 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6701 LenP2D= 22240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.66D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00293 0.00708 0.01125 0.01703 0.01722 0.01811 0.01897 0.01978 0.02034 0.02059 0.02074 0.02082 0.02088 0.02105 0.02109 0.02113 0.02118 0.02125 0.02128 0.02131 0.02139 0.02231 0.03032 0.04149 0.09995 0.10620 0.15018 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16020 0.16070 0.16163 0.16324 0.21984 0.22000 0.22019 0.22364 0.22480 0.23524 0.24654 0.25004 0.25185 0.25485 0.30758 0.32984 0.33626 0.33958 0.34383 0.34410 0.34506 0.34527 0.34848 0.34964 0.34966 0.35004 0.35018 0.35071 0.35496 0.36823 0.39084 0.40319 0.41376 0.41630 0.42333 0.43842 0.44866 0.45215 0.45647 0.45740 0.45903 0.46154 0.49103 0.53292 0.56468 0.69426 RFO step: Lambda=-7.11273400D-07. 1 2 3 0.00191022 0.00000298 0.00000000 0.00000206 0.00000068 0.00000068 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 R27 R28 R29 R30 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 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.65490 2.77110 2.67108 2.48650 2.72681 2.69130 2.67426 2.78764 2.68874 2.69150 2.66108 2.06828 2.67017 2.06747 2.08311 2.66921 2.06864 2.07039 2.66742 2.07433 2.66048 2.06871 2.67333 2.07082 2.68094 2.07126 2.07113 2.07875 2.09128 2.09131 2.06251 2.20251 2.24489 1.99677 2.04152 2.03611 2.14182 2.10525 2.08110 2.12609 2.07599 2.13912 2.02492 2.11915 2.10220 2.10060 2.08038 2.10169 2.14987 2.03162 2.08232 2.09836 2.10250 2.09594 2.08501 2.10223 2.10592 2.08225 2.09501 2.10034 2.05774 2.12510 2.09354 2.09482 2.09483 2.09987 2.09319 2.09013 2.09071 2.09620 2.09627 1.83303 1.94152 1.94079 1.91462 1.91501 1.91719 3.13071 -0.01002 -3.13181 1.08131 -1.06165 0.01597 -3.12789 -3.14055 -0.00102 -0.00028 3.14047 -3.13955 0.00119 -3.14110 0.00096 -0.00150 3.14057 3.14044 -0.00228 -0.00025 3.14021 3.13904 -0.00063 -0.00258 3.14094 -3.14121 0.00057 0.00041 -3.14100 -3.14141 0.00111 0.00016 -3.14051 0.00083 3.14149 -3.14126 -0.00061 -0.00046 3.14115 -3.14094 0.00066 0.00018 -3.14142 -3.14047 0.00111 -0.00057 3.14062 3.14083 -0.00117 -0.00056 3.13982 3.14007 -0.00274 0.00018 -3.14111 -3.14102 0.00088 0.00039 -3.14151 -3.13999 0.00130 0.00009 0.00001 -0.00011 -0.00002 -0.00005 -0.00027 0.00000 -0.00012 -0.00012 -0.00011 -0.00014 0.00001 -0.00020 0.00000 -0.00005 -0.00009 -0.00002 -0.00003 -0.00014 -0.00002 -0.00012 -0.00001 -0.00009 -0.00002 -0.00018 -0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00003 0.00002 -0.00011 0.00004 0.00006 0.00003 0.00008 -0.00011 0.00007 -0.00008 0.00002 0.00003 -0.00007 0.00004 0.00003 0.00000 -0.00003 0.00001 -0.00009 0.00009 -0.00002 -0.00001 0.00003 0.00001 -0.00004 0.00003 -0.00002 -0.00003 0.00006 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00003 -0.00006 0.00002 0.00005 0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00001 -0.00001 -0.00002 -0.00003 0.00007 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00006 -0.00003 0.00007 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00003 0.00002 0.00004 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00003 0.00003 -0.00011 -0.00017 -0.00007 -0.00037 0.00006 -0.00018 -0.00015 -0.00017 -0.00010 0.00002 -0.00018 -0.00004 -0.00002 -0.00010 -0.00002 -0.00003 -0.00012 0.00000 -0.00010 0.00001 -0.00005 -0.00001 -0.00017 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00029 -0.00009 -0.00012 -0.00010 0.00021 -0.00008 0.00029 -0.00021 0.00003 -0.00013 0.00010 -0.00007 0.00002 0.00004 0.00004 0.00005 -0.00009 -0.00022 0.00014 0.00008 0.00002 -0.00006 0.00004 0.00000 -0.00004 0.00004 -0.00009 0.00002 0.00008 -0.00001 0.00011 -0.00009 0.00001 -0.00003 0.00002 -0.00005 -0.00001 0.00006 0.00004 -0.00001 -0.00003 0.00000 -0.00016 0.00000 0.00005 0.00009 0.00001 0.00035 0.00055 -0.00048 -0.00046 -0.00037 -0.00022 -0.00096 -0.00054 0.00126 -0.00043 -0.00064 0.00033 0.00012 0.00031 0.00035 -0.00035 -0.00031 -0.00003 0.00004 0.00019 0.00025 0.00246 0.00077 0.00282 0.00113 -0.00018 0.00009 -0.00053 -0.00026 -0.00007 -0.00045 0.00029 -0.00009 0.00025 0.00028 0.00021 0.00024 -0.00029 -0.00004 -0.00036 -0.00010 0.00008 -0.00018 0.00005 -0.00021 0.00042 0.00036 0.00015 0.00008 0.00005 0.00043 0.00045 0.00083 -0.00007 -0.00043 -0.00001 -0.00037 -0.00016 0.00020 -0.00054 -0.00018 0.00007 0.00000 -0.00001 0.00018 0.00000 -0.00015 -0.00005 -0.00003 -0.00004 -0.00004 -0.00013 0.00001 -0.00017 0.00005 -0.00013 -0.00008 -0.00003 -0.00005 -0.00011 -0.00004 -0.00009 -0.00004 -0.00011 -0.00002 -0.00017 -0.00002 0.00000 -0.00007 0.00004 0.00001 -0.00054 0.00026 -0.00026 0.00028 -0.00002 0.00028 -0.00011 -0.00016 0.00021 -0.00015 -0.00006 0.00017 -0.00037 0.00020 0.00013 -0.00009 -0.00004 0.00037 -0.00072 0.00036 -0.00016 0.00002 0.00014 0.00003 -0.00017 0.00013 0.00004 -0.00025 0.00020 0.00003 -0.00020 0.00017 -0.00005 0.00010 -0.00005 -0.00003 0.00007 -0.00004 0.00007 -0.00010 0.00003 -0.00009 -0.00021 0.00010 0.00028 0.00013 -0.00019 0.00256 0.00182 -0.00284 -0.00301 -0.00268 -0.00333 -0.00160 0.00026 0.00082 0.00016 0.00088 -0.00160 -0.00088 -0.00035 -0.00090 0.00116 0.00061 0.00091 0.00089 0.00014 0.00012 0.00124 0.00072 0.00105 0.00052 0.00011 -0.00050 0.00031 -0.00031 -0.00031 -0.00050 -0.00051 -0.00069 -0.00067 -0.00005 -0.00010 0.00053 0.00038 -0.00012 0.00040 -0.00010 -0.00013 0.00038 -0.00075 -0.00025 -0.00001 0.00034 0.00061 0.00096 0.00041 0.00091 0.00061 0.00110 -0.00009 0.00007 -0.00044 -0.00028 -0.00011 -0.00028 -0.00061 -0.00077 0.00010 0.00003 -0.00012 0.00001 -0.00007 -0.00052 0.00001 -0.00021 -0.00019 -0.00022 -0.00023 0.00002 -0.00035 0.00002 -0.00015 -0.00017 -0.00005 -0.00008 -0.00024 -0.00004 -0.00019 -0.00003 -0.00016 -0.00003 -0.00034 -0.00003 -0.00002 -0.00008 0.00004 0.00002 -0.00025 0.00017 -0.00039 0.00019 0.00020 0.00020 0.00017 -0.00037 0.00024 -0.00028 0.00004 0.00011 -0.00035 0.00024 0.00017 -0.00004 -0.00013 0.00015 -0.00058 0.00044 -0.00014 -0.00004 0.00018 0.00003 -0.00021 0.00018 -0.00005 -0.00023 0.00028 0.00002 -0.00009 0.00008 -0.00004 0.00008 -0.00004 -0.00008 0.00006 0.00002 0.00011 -0.00011 0.00000 -0.00009 -0.00037 0.00011 0.00033 0.00022 -0.00018 0.00290 0.00237 -0.00332 -0.00346 -0.00305 -0.00354 -0.00256 -0.00028 0.00209 -0.00028 0.00024 -0.00127 -0.00075 -0.00005 -0.00055 0.00081 0.00030 0.00088 0.00093 0.00033 0.00038 0.00370 0.00149 0.00386 0.00165 -0.00007 -0.00041 -0.00022 -0.00057 -0.00038 -0.00095 -0.00022 -0.00079 -0.00042 0.00023 0.00012 0.00077 0.00009 -0.00016 0.00004 -0.00021 -0.00005 0.00020 -0.00070 -0.00045 0.00041 0.00070 0.00076 0.00104 0.00046 0.00134 0.00106 0.00193 -0.00016 -0.00036 -0.00045 -0.00064 -0.00027 -0.00008 -0.00115 -0.00095 2.65500 2.77113 2.67096 2.48651 2.72674 2.69077 2.67427 2.78743 2.68854 2.69129 2.66085 2.06830 2.66982 2.06749 2.08296 2.66904 2.06860 2.07032 2.66718 2.07429 2.66029 2.06868 2.67317 2.07079 2.68060 2.07123 2.07112 2.07867 2.09132 2.09133 2.06226 2.20268 2.24450 1.99696 2.04172 2.03631 2.14200 2.10488 2.08134 2.12581 2.07603 2.13923 2.02457 2.11939 2.10238 2.10056 2.08025 2.10184 2.14929 2.03206 2.08218 2.09832 2.10268 2.09598 2.08480 2.10241 2.10587 2.08202 2.09529 2.10035 2.05765 2.12518 2.09350 2.09489 2.09479 2.09979 2.09325 2.09014 2.09083 2.09608 2.09627 1.83294 1.94116 1.94089 1.91494 1.91523 1.91702 3.13361 -0.00765 -3.13513 1.07784 -1.06470 0.01243 -3.13045 -3.14083 0.00106 -0.00055 3.14071 -3.14083 0.00044 -3.14115 0.00041 -0.00069 3.14087 3.14132 -0.00135 0.00007 3.14059 -3.14045 0.00086 0.00128 -3.14059 -3.14127 0.00016 0.00018 -3.14157 3.14140 0.00016 -0.00006 -3.14130 0.00041 -3.14147 -3.14114 0.00016 -0.00037 3.14099 -3.14090 0.00046 0.00013 -3.14122 -3.14117 0.00066 -0.00016 3.14131 3.14159 -0.00012 -0.00009 3.14115 3.14113 -0.00080 0.00001 -3.14147 -3.14146 0.00024 0.00011 -3.14159 -3.14113 0.00035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000274 0.000055 0.008950 0.001910 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.583217e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 16 4 16 3 8 4 6 7 8 11 12 9 17 10 18 19 10 20 21 13 22 14 23 15 24 15 25 26 27 28 29 1.4049 1.4664 1.4135 1.3158 1.443 1.4242 1.4152 1.4752 1.4228 1.4243 1.4082 1.0945 1.413 1.0941 1.1023 1.4125 1.0947 1.0956 1.4115 1.0977 1.4079 1.0947 1.4147 1.0958 1.4187 1.0961 1.096 1.1 1.1067 1.1067 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 A45 A46 A47 4 3 2 2 4 1 1 3 8 8 11 3 3 9 4 4 10 2 2 5 6 6 10 7 7 9 5 5 13 5 5 14 11 11 15 12 12 15 13 13 14 1 1 1 27 27 28 1 2 3 3 3 4 4 4 5 5 5 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 15 15 15 16 16 16 16 16 16 16 8 4 6 6 3 7 7 11 12 12 9 17 17 10 18 18 5 19 19 10 20 20 9 21 21 13 22 22 14 23 23 15 24 24 15 25 25 14 26 26 27 28 29 28 29 29 118.1733 126.1944 128.6226 114.4066 116.9707 116.6604 122.7174 120.6222 119.2385 121.8161 118.9454 122.5627 116.0193 121.4181 120.4474 120.3557 119.1968 120.4179 123.1787 116.4033 119.3082 120.2271 120.4646 120.0887 119.4621 120.4492 120.6604 119.3041 120.0355 120.3406 117.9 121.7594 119.951 120.0242 120.0249 120.3136 119.9309 119.7555 119.7891 120.1034 120.1076 105.0247 111.2412 111.1988 109.6994 109.7219 109.8471 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 16 16 4 4 4 8 8 3 3 2 2 6 6 2 2 4 4 1 1 3 3 11 11 12 12 8 8 12 12 8 8 11 11 3 3 17 17 4 4 18 18 6 6 20 20 5 5 22 22 5 5 23 23 11 11 24 24 12 12 25 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 16 16 16 3 3 8 8 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 3 7 27 28 29 4 6 5 19 1 7 1 7 9 17 9 17 10 18 10 18 2 19 2 19 13 22 13 22 14 23 14 23 10 20 10 20 9 21 9 21 7 21 7 21 15 24 15 24 15 25 15 25 14 26 14 26 13 26 13 179.3764 -0.5741 -179.4394 61.9543 -60.8283 0.915 -179.2149 -179.9404 -0.0587 -0.0159 179.9357 -179.8832 0.0684 -179.972 0.0552 -0.0859 179.9414 179.934 -0.1304 -0.0146 179.921 -180.1464 -0.0359 -0.1477 -180.0372 -179.978 0.0329 0.0233 -179.9659 180.0105 0.0634 0.0092 -179.9378 0.0478 -180.0061 -179.9809 -0.0348 -0.0263 179.9744 -179.9627 0.038 0.0105 -179.9902 -179.9355 0.0638 -0.0329 179.9442 179.9562 -0.0668 -0.0319 179.8983 179.913 -0.1568 0.01 -179.9725 -179.967 0.0504 0.0223 -179.9952 -179.908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 198.15589999999992 AuxInfo=1/0/N:16,15,13,14,9,10,11,12,6,7,8,5,3,4,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:29ON2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s1s3;;s3;s4;s2s5;s6;s7s9;s5;s5;s11;s12;s13s14;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.865618 0.000000 2.357748 1.419482 0.000000 1.378427 2.554096 1.426746 0.000000 4.086538 2.400635 3.742645 4.492817 0.000000 3.644300 2.382275 1.408612 2.424953 4.765422 0.000000 2.455837 3.809618 2.464972 1.399936 5.880935 2.808472 0.000000 2.695952 1.297976 2.394703 3.016895 1.481442 3.600287 4.407386 0.000000 4.166331 3.687079 2.442284 2.790939 6.084522 1.396159 2.426408 4.817510 0.000000 3.705518 4.239151 2.825592 2.413031 6.549824 2.421018 1.397124 5.137966 1.397126 0.000000 4.649576 3.653063 4.873328 5.365333 1.406769 6.014403 6.758090 2.483554 7.277340 7.592893 0.000000 5.172628 2.868083 4.281084 5.314532 1.404588 4.982721 6.639091 2.523476 6.369698 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3.189699 4.577286 4.703145 0.000000 5.253984 4.536210 3.423358 3.878881 6.914767 2.154014 3.411098 5.738777 1.087943 2.158750 8.161590 7.043632 9.321868 8.364613 9.413887 6.137671 2.487625 4.301050 6.152277 0.000000 4.601228 5.328268 3.915444 3.400245 7.636523 3.407808 2.153948 6.216386 2.158838 1.089858 8.660789 8.163554 9.983777 9.558003 10.387364 4.905723 4.312855 2.470914 6.195110 2.487026 0.000000 4.260714 3.968659 4.974677 5.186189 2.168766 6.237271 6.534838 2.686930 7.390028 7.514690 1.088665 3.417605 2.154369 3.886996 3.407402 5.062539 6.456359 6.970166 2.369477 8.345203 8.543729 0.000000 5.214050 2.565179 3.873639 5.080487 2.163110 4.314048 6.302001 2.743388 5.695197 6.550353 3.417294 1.092678 3.891377 2.165717 3.415375 6.595596 3.826762 7.225100 3.818636 6.265116 7.610788 4.319368 0.000000 6.665021 5.774333 7.026235 7.489088 3.414705 8.133552 8.873819 4.638602 9.417861 9.742647 2.156018 3.887102 1.088391 3.407689 2.159422 7.490933 8.093679 9.384981 4.697121 10.278106 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-9.7945 8.5539 22.1438 -35.2156 27.1957 9.5416 -12.5323 -2.6259 3.6615 -11.4961 -1.0900 -4753.2206 -793.7105 -482.1217 -12.2186 -9.3926 -18.3826 195.1013 -16.3483 223.0096 -999.5168 -974.4605 -188.7051 -39.8917 -0.1309 -4.8903 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 0 0 0 198.15589999999992 AuxInfo=1/0/N:16,15,13,14,9,10,11,12,6,7,8,5,3,4,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:29ON2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s1s3;;s3;s4;s2s5;s6;s7s9;s5;s5;s11;s12;s13s14;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.959490 0.000000 2.423875 1.413474 0.000000 1.404910 2.574148 1.442965 0.000000 4.241805 2.423405 3.770463 4.563875 0.000000 3.710674 2.385327 1.424172 2.444274 4.787398 0.000000 2.475002 3.830255 2.482968 1.415157 5.960259 2.810195 0.000000 2.840664 1.315801 2.434302 3.091914 1.475154 3.645032 4.494511 0.000000 4.242401 3.711084 2.483957 2.838257 6.133871 1.408181 2.448029 4.894804 0.000000 3.757116 4.271601 2.866295 2.454753 6.626311 2.434210 1.412993 5.233351 1.412485 0.000000 4.798890 3.700157 4.933820 5.458810 1.422818 6.085113 6.873248 2.500173 7.380745 7.716810 0.000000 5.366654 2.893212 4.299039 5.394965 1.424282 4.959977 6.711909 2.533766 6.366977 7.124997 2.452455 0.000000 6.210352 4.884131 6.203625 6.835049 2.462757 7.249111 8.250055 3.801948 8.595197 9.033820 1.411537 2.832129 0.000000 6.653889 4.299801 5.706847 6.779301 2.456922 6.329793 8.111487 3.818391 7.737895 8.529435 2.824217 1.407864 2.451147 0.000000 7.017430 5.127135 6.530354 7.406465 2.843386 7.356663 8.798389 4.318256 8.754567 9.396043 2.446959 2.451732 1.414665 1.418690 0.000000 1.466403 4.425547 3.768440 2.463632 5.536762 4.907846 2.863989 4.217624 5.129978 4.276960 5.866169 6.749978 7.258913 7.985376 8.211707 0.000000 4.563637 2.506807 2.143296 3.420248 4.682329 1.094485 3.904200 3.819482 2.188081 3.438007 6.071336 4.536018 7.087920 5.822755 6.986037 5.861007 0.000000 2.737768 4.744398 3.476251 2.182778 6.696559 3.904181 1.094059 5.222290 3.433414 2.168347 7.461230 7.577171 8.864917 8.958091 9.536972 2.522786 4.998253 0.000000 2.138267 2.129320 2.762374 2.870443 2.199419 4.148472 4.265927 1.102335 5.216535 5.259351 2.672434 3.493909 4.081679 4.655722 4.894873 3.345432 4.560052 4.792963 0.000000 5.336920 4.560790 3.469277 3.932923 6.953613 2.175633 3.442751 5.812163 1.094680 2.182045 8.260721 7.013196 9.411803 8.334405 9.447830 6.200499 2.529835 4.339374 6.229600 0.000000 4.643131 5.366690 3.961868 3.442303 7.719388 3.432088 2.172497 6.317971 2.182648 1.095605 8.793034 8.213640 10.119806 9.616367 10.491615 4.911626 4.354814 2.485559 6.294530 2.522718 0.000000 4.363145 4.012050 5.040159 5.269924 2.181321 6.332067 6.653681 2.700843 7.524025 7.658287 1.097686 3.446020 2.179091 3.921896 3.442284 5.221587 6.500765 7.096246 2.403115 8.484733 8.697576 0.000000 5.383061 2.553175 3.848130 5.125073 2.164752 4.227773 6.328963 2.729255 5.626814 6.539503 3.433183 1.094714 3.926497 2.191557 3.454991 6.831370 3.640569 7.284432 3.815990 6.162957 7.604286 4.334181 0.000000 6.830448 5.843947 7.108528 7.605241 3.454285 8.226169 9.015306 4.676480 9.543797 9.892016 2.177433 3.927959 1.095830 3.445232 2.180256 7.730355 8.125382 9.543977 4.763321 10.398684 10.965413 2.509284 5.022300 0.000000 7.539770 4.967376 6.332055 7.521153 3.449610 6.751891 8.794577 4.704101 8.143936 9.068092 3.920273 2.173318 3.442971 1.096061 2.181169 8.915699 6.090796 9.702322 5.624184 8.619520 10.135098 5.017953 2.531029 4.349291 0.000000 8.100192 6.202353 7.610252 8.502261 3.939382 8.393660 9.893067 5.414236 9.797302 10.473817 3.440668 3.443566 2.181238 2.184909 1.095997 9.270135 7.966730 10.632321 5.970987 10.456115 11.569026 4.348540 4.363463 2.512702 2.512448 0.000000 2.048593 4.845013 4.471995 3.335506 5.470556 5.738605 3.936138 4.334049 6.114801 5.346004 5.527864 6.797866 6.864572 7.918478 7.953144 1.100027 6.612070 3.616926 3.304653 7.199832 6.009357 4.726004 7.051470 7.196031 8.916353 8.968259 0.000000 2.133282 4.933442 4.141429 2.792971 6.179947 5.135421 2.856692 4.841098 5.180578 4.200799 6.548965 7.349088 7.935821 8.603233 8.866215 1.106657 6.130309 2.323987 4.031399 6.205690 4.701138 5.920015 7.373643 8.411709 9.509379 9.925541 1.804287 0.000000 2.132771 4.922093 4.129423 2.784429 6.176031 5.120314 2.848319 4.839423 5.165691 4.188917 6.552438 7.337447 7.936837 8.591738 8.860281 1.106674 6.114196 2.323174 4.041733 6.189695 4.690763 5.932015 7.356960 8.416810 9.494324 9.919160 1.804550 1.811360 0.000000 1.1843396 0.2492309 0.2061827 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= 181 181 181 181 181 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6669 LenP2D= 22075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.96D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -670.115188661245 -670.181940770352 -0.066752109107 -670.289464788343 -0.107524017990 -670.006121984646 0.283342803696 -670.302612426092 -0.296490441446 -670.333128871176 -0.030516445084 -670.333458065819 -0.000329194643 -670.333479892381 -0.000021826562 -670.333483437925 -0.000003545544 -670.333589856568 -0.000106418643 -670.333589970324 -0.000000113756 -670.333590003767 -0.000000033443 -670.333590088307 -0.000000084540 -670.333590091247 -0.000000002940 -670.333590091319 -0.000000000072 -670.333590091359 -0.000000000040 -670.333590091360 -0.000000000002 -670.333590091 17 6.675939215293e+02 -3.494992607237e+03 1.189702857600e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.11915092e-01 9.64784111e-01 -5.88411322e-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 25 26 27 28 29 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003631916 0.006080668 -0.003084964 0.018388348 -0.004400280 0.003746149 -0.009433520 -0.007920285 0.005796089 -0.005844212 -0.005442322 0.001778572 0.017158677 0.003624044 -0.003590783 -0.001539759 -0.005230724 0.003732126 0.001257894 0.004808262 -0.002031003 -0.025653906 0.008482389 -0.008078826 0.004570709 -0.009390218 0.004753881 0.012048383 -0.001044415 0.000694743 0.000125494 0.004025321 -0.003224895 0.001834442 -0.008402479 0.009576150 -0.006472221 0.005171969 -0.007111478 0.000958735 -0.006445486 0.007950075 -0.011772294 0.000303390 -0.000764032 -0.012034130 0.001370638 -0.001805967 -0.002758187 0.001433177 -0.000434729 0.002795079 0.004610923 -0.002718205 0.002025111 -0.005076422 0.002558615 0.002623549 -0.003550651 0.002019030 0.004007224 0.000083860 -0.000026496 0.003388353 0.003187047 -0.003753633 0.002877800 0.000494669 -0.000588091 -0.003354264 0.002368054 -0.003198098 -0.002072239 -0.002679365 0.003618196 -0.005279380 -0.000323645 0.000435603 0.003855424 0.006773903 -0.003293084 0.006204245 0.001693042 -0.006088637 0.005726562 0.005394935 0.003133694 0.025653906 0.006182156 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -670.340048563842 -670.340718448304 -0.000669884461 -670.340722456938 -0.000004008635 -670.340722959245 -0.000000502307 -670.340774388207 -0.000051428962 -670.340774552812 -0.000000164605 -670.340774494422 0.000000058390 -670.340774601973 -0.000000107551 -670.340774605715 -0.000000003741 -670.340774605914 -0.000000000199 -670.340774605923 -0.000000000010 -670.340774605944 -0.000000000020 -670.340774606 12 6.669094753097e+02 -3.469873341380e+03 1.177550069807e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V -18.804187 -13.988458 -9.971026 -9.960241 -9.937859 -9.928540 -9.911121 -9.910237 -9.909391 -9.906258 -9.905457 -9.905015 -9.903337 -9.901887 -9.901524 -9.898042 -0.978360 -0.841726 -0.776163 -0.765190 -0.697104 -0.685909 -0.672066 -0.666121 -0.639168 -0.584372 -0.548375 -0.543330 -0.536079 -0.505954 -0.480300 -0.457031 -0.444824 -0.429743 -0.422120 -0.414799 -0.400811 -0.397633 -0.384085 -0.372209 -0.368245 -0.365617 -0.356194 -0.334272 -0.330704 -0.315597 -0.305132 -0.296436 -0.294881 -0.288066 -0.283000 -0.239448 -0.223664 -0.210047 -0.190409 -0.186497 -0.085628 -0.034264 -0.030137 -0.021322 0.020563 0.030987 0.082945 0.094561 0.107738 0.107826 0.116816 0.128878 0.134656 0.136574 0.143436 0.145760 0.153363 0.160431 0.160752 0.164657 0.175410 0.185999 0.197469 0.212060 0.221476 0.225040 0.237904 0.248190 0.250524 0.255857 0.264555 0.269407 0.282456 0.283300 0.293773 0.294638 0.303720 0.307759 0.322242 0.335423 0.344565 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 27 H 1S 2S 28 H 1S 2S 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13232 0.85938 0.94244 0.90641 1.17274 1.06567 1.19363 0.38992 0.25754 0.37947 1.15966 0.83037 0.87723 0.73869 0.94227 1.05543 0.94741 -0.01383 0.25779 0.27172 1.17435 0.81404 0.76124 0.37852 0.84939 0.88713 0.85213 0.01811 0.06463 0.14673 1.17448 0.81388 0.77556 0.32324 0.91825 0.79803 0.80637 -0.04444 0.02592 0.12102 1.17439 0.81390 0.75861 0.43028 0.91166 0.86834 0.81768 -0.13370 -0.11642 0.04721 1.17443 0.81398 0.75854 0.55334 0.93196 0.86659 0.79943 0.02837 0.18898 0.21105 1.17431 0.81412 0.74737 0.52514 0.89904 0.89415 0.84666 0.05374 0.15854 0.22564 1.17444 0.81399 0.76996 0.55911 0.90931 0.86924 0.79508 0.01230 0.24480 0.23512 1.17438 0.81418 0.75228 0.52265 0.91540 0.87871 0.82356 0.00278 0.14617 0.20343 1.17442 0.81412 0.75492 0.54185 0.94025 0.85781 0.80207 0.13982 0.06251 0.15657 1.17440 0.81404 0.75357 0.55258 0.92318 0.87081 0.81078 0.05962 0.19063 0.22046 1.17440 0.81400 0.75514 0.56376 0.93479 0.86730 0.80210 0.08763 0.17666 0.20041 1.17441 0.81415 0.75493 0.52250 0.92337 0.86932 0.81322 0.04750 0.12563 0.18795 1.17442 0.81414 0.75541 0.52184 0.91892 0.87285 0.81222 -0.01979 0.16560 0.20658 1.17444 0.81416 0.75781 0.52510 0.93796 0.85583 0.80125 0.14588 0.06707 0.15512 1.17435 0.81430 0.74841 0.68748 0.90780 0.82093 0.90395 0.18302 0.13077 0.16315 0.51230 0.23145 0.51580 0.24812 0.51096 0.21782 0.51555 0.25488 0.51584 0.25810 0.51554 0.25976 0.51091 0.21536 0.51623 0.25840 0.51598 0.25840 0.51591 0.25661 0.51297 0.24368 0.51130 0.26176 0.51124 0.26155 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 27 28 29 O N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.299507 -0.066742 0.053722 0.287685 0.428058 -0.326658 -0.338705 -0.383343 -0.233544 -0.244346 -0.370080 -0.376190 -0.232973 -0.222186 -0.234618 -0.534155 0.256255 0.236087 0.271213 0.229570 0.226054 0.224702 0.273728 0.225375 0.225620 0.227484 0.243349 0.226932 0.227212 0.00000 6.34981953e-01 8.95785720e-01 -6.06452132e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6140 2.2769 -1.5414 3.1883 -73.9389 -84.5573 -93.3569 4.6336 -2.4954 -10.8880 10.0121 -0.6062 -9.4059 4.6336 -2.4954 -10.8880 12.1030 18.7627 -41.5151 17.6339 10.2883 -15.1100 12.0337 3.8163 -14.2499 -4.3670 -4853.8275 -825.3618 -499.3418 -42.9050 -2.0363 -46.6598 203.3226 -11.0874 248.1592 -995.7075 -1030.8630 -186.5302 -46.3046 -8.9505 -20.0572 0 -670.3407746 4.952E-9 8.415E-5 7.4437596,-0.4507286,-6.993031,3.444979,-1.8552835,-8.094945 C01 [X(C14H13N1O1)] 0.634982 0.8957857 -0.6064521 @ -0.000084530 0.000036255 -0.000051960 0.000129174 0.000022240 -0.000166147 0.000121860 -0.000270535 0.000216567 -0.000040030 0.000026430 -0.000029262 -0.000007349 0.000013664 -0.000086253 0.000082334 0.000159244 -0.000164001 0.000069172 -0.000203567 0.000147640 -0.000212132 0.000118312 0.000206401 -0.000050628 0.000084374 0.000001747 -0.000115738 0.000050799 -0.000052646 -0.000118969 -0.000085456 0.000006744 -0.000063198 0.000099838 0.000027186 0.000083961 -0.000020852 0.000069261 -0.000009621 0.000059569 -0.000129873 0.000176295 -0.000053589 0.000025915 -0.000030766 0.000103299 -0.000030306 -0.000053170 0.000027171 0.000005035 0.000010335 -0.000001762 0.000020071 0.000070219 -0.000094527 -0.000012923 -0.000028014 -0.000008458 -0.000032413 -0.000030111 0.000027149 -0.000019932 0.000034606 -0.000006063 0.000044302 0.000007942 -0.000019332 -0.000056308 0.000004882 -0.000032982 -0.000017985 -0.000001359 0.000052345 0.000046666 0.000008909 0.000010728 -0.000004274 -0.000002341 -0.000039365 0.000018475 0.000025179 -0.000041337 0.000026333 0.000023088 -0.000013592 -0.000008059 198.15589999999992 AuxInfo=1/0/N:16,15,13,14,9,10,11,12,6,7,8,5,3,4,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:29ON2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s1s3;;s3;s4;s2s5;s6;s7s9;s5;s5;s11;s12;s13s14;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000262170 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.15589999999992 0 1 AuxInfo=1/0/N:16,15,13,14,9,10,11,12,6,7,8,5,3,4,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:29ON2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s1s3;;s3;s4;s2s5;s6;s7s9;s5;s5;s11;s12;s13s14;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16428.inp" -scrdir="/scratch/" chk=000262170-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 000262170 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000297 0.000089 0.040824 0.013845 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.168843e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 955.0730283761 186 436 186 56 56 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 29 29 29 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 0 0 0 198.15589999999992 AuxInfo=1/0/N:16,15,13,14,9,10,11,12,6,7,8,5,3,4,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:29ON2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s1s3;;s3;s4;s2s5;s6;s7s9;s5;s5;s11;s12;s13s14;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.959490 0.000000 2.423876 1.413474 0.000000 1.404910 2.574148 1.442967 0.000000 4.241806 2.423405 3.770463 4.563876 0.000000 3.710674 2.385327 1.424172 2.444274 4.787398 0.000000 2.475002 3.830255 2.482968 1.415157 5.960259 2.810195 0.000000 2.840664 1.315801 2.434302 3.091914 1.475155 3.645031 4.494510 0.000000 4.242401 3.711085 2.483957 2.838257 6.133871 1.408181 2.448029 4.894803 0.000000 3.757116 4.271601 2.866295 2.454753 6.626311 2.434210 1.412994 5.233350 1.412484 0.000000 4.798890 3.700156 4.933819 5.458810 1.422817 6.085112 6.873248 2.500173 7.380744 7.716809 0.000000 5.366654 2.893212 4.299039 5.394966 1.424282 4.959977 6.711909 2.533766 6.366977 7.124997 2.452455 0.000000 6.210352 4.884130 6.203625 6.835049 2.462756 7.249110 8.250055 3.801948 8.595197 9.033819 1.411537 2.832129 0.000000 6.653889 4.299801 5.706846 6.779302 2.456921 6.329793 8.111486 3.818391 7.737895 8.529434 2.824217 1.407864 2.451147 0.000000 7.017431 5.127135 6.530354 7.406466 2.843386 7.356663 8.798390 4.318257 8.754567 9.396043 2.446959 2.451732 1.414665 1.418691 0.000000 1.466403 4.425548 3.768441 2.463631 5.536762 4.907847 2.863989 4.217623 5.129979 4.276960 5.866169 6.749979 7.258913 7.985376 8.211708 0.000000 4.563637 2.506808 2.143295 3.420248 4.682329 1.094485 3.904200 3.819482 2.188080 3.438006 6.071336 4.536018 7.087920 5.822755 6.986037 5.861007 0.000000 2.737768 4.744398 3.476252 2.182778 6.696560 3.904181 1.094060 5.222289 3.433415 2.168348 7.461230 7.577171 8.864917 8.958091 9.536972 2.522786 4.998253 0.000000 2.138267 2.129320 2.762374 2.870443 2.199419 4.148472 4.265927 1.102335 5.216535 5.259351 2.672433 3.493910 4.081679 4.655722 4.894873 3.345432 4.560052 4.792963 0.000000 5.336920 4.560790 3.469277 3.932924 6.953614 2.175633 3.442752 5.812163 1.094680 2.182045 8.260721 7.013196 9.411803 8.334405 9.447830 6.200499 2.529834 4.339375 6.229601 0.000000 4.643131 5.366690 3.961868 3.442303 7.719388 3.432088 2.172497 6.317971 2.182648 1.095605 8.793034 8.213640 10.119806 9.616366 10.491615 4.911627 4.354813 2.485560 6.294529 2.522718 0.000000 4.363144 4.012049 5.040158 5.269924 2.181321 6.332066 6.653680 2.700843 7.524024 7.658286 1.097686 3.446020 2.179091 3.921895 3.442284 5.221587 6.500765 7.096245 2.403115 8.484733 8.697576 0.000000 5.383061 2.553175 3.848130 5.125074 2.164753 4.227773 6.328963 2.729256 5.626814 6.539502 3.433183 1.094715 3.926497 2.191557 3.454991 6.831370 3.640569 7.284432 3.815991 6.162957 7.604285 4.334181 0.000000 6.830449 5.843947 7.108529 7.605242 3.454286 8.226169 9.015306 4.676481 9.543797 9.892016 2.177434 3.927959 1.095831 3.445232 2.180257 7.730356 8.125383 9.543978 4.763321 10.398684 10.965414 2.509285 5.022300 0.000000 7.539770 4.967376 6.332055 7.521154 3.449610 6.751890 8.794577 4.704101 8.143936 9.068092 3.920272 2.173318 3.442971 1.096061 2.181169 8.915699 6.090796 9.702322 5.624184 8.619520 10.135097 5.017953 2.531029 4.349291 0.000000 8.100191 6.202352 7.610251 8.502261 3.939381 8.393660 9.893066 5.414237 9.797302 10.473816 3.440668 3.443565 2.181237 2.184909 1.095997 9.270135 7.966730 10.632321 5.970986 10.456114 11.569025 4.348539 4.363463 2.512702 2.512447 0.000000 2.048592 4.845012 4.471996 3.335505 5.470556 5.738605 3.936138 4.334048 6.114801 5.346004 5.527863 6.797866 6.864572 7.918477 7.953143 1.100027 6.612070 3.616926 3.304652 7.199832 6.009358 4.726004 7.051469 7.196031 8.916352 8.968258 0.000000 2.133281 4.933442 4.141429 2.792970 6.179947 5.135420 2.856691 4.841097 5.180578 4.200799 6.548964 7.349088 7.935821 8.603233 8.866215 1.106657 6.130308 2.323987 4.031399 6.205690 4.701138 5.920015 7.373643 8.411709 9.509379 9.925540 1.804287 0.000000 2.132771 4.922093 4.129424 2.784428 6.176031 5.120313 2.848318 4.839422 5.165691 4.188917 6.552438 7.337447 7.936837 8.591738 8.860281 1.106674 6.114196 2.323173 4.041733 6.189695 4.690763 5.932015 7.356961 8.416811 9.494324 9.919160 1.804551 1.811359 0.000000 C14H13NO 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 0 0 0 198.15589999999992 AuxInfo=1/0/N:16,15,13,14,9,10,11,12,6,7,8,5,3,4,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:29ON2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s1s3;;s3;s4;s2s5;s6;s7s9;s5;s5;s11;s12;s13s14;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1843395 0.2492309 0.2061827 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= 7503 NPrTT= 38601 LenC2= 6669 LenP2D= 22075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.96D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 182 182 182 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -670.137524825286 -670.195127850856 -0.057603025570 -670.294386250165 -0.099258399309 -669.978861762008 0.315524488156 -670.306025966778 -0.327164204770 -670.340291922903 -0.034265956125 -670.340676466669 -0.000384543765 -670.340703738901 -0.000027272232 -670.340709316561 -0.000005577660 -670.340743209415 -0.000033892855 -670.340743339855 -0.000000130440 -670.340743368260 -0.000000028405 -670.340743471974 -0.000000103714 -670.340743476961 -0.000000004987 -670.340743477106 -0.000000000145 -670.340743477169 -0.000000000063 -670.340743477159 0.000000000010 -670.340743477 17 6.669097910185e+02 -3.469874092690e+03 1.177550529818e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 402653184 MDV= 251296113 LenX= 251296113 LenY= 251261076 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510317. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.09D-15 1.11D-09 XBig12= 1.09D+03 2.80D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.09D-15 1.11D-09 XBig12= 1.29D+02 3.33D+00. 87 vectors produced by pass 2 Test12= 8.09D-15 1.11D-09 XBig12= 6.84D-01 9.40D-02. 87 vectors produced by pass 3 Test12= 8.09D-15 1.11D-09 XBig12= 2.03D-04 1.45D-03. 66 vectors produced by pass 4 Test12= 8.09D-15 1.11D-09 XBig12= 2.33D-08 1.73D-05. 10 vectors produced by pass 5 Test12= 8.09D-15 1.11D-09 XBig12= 1.41D-12 1.19D-07. 2 vectors produced by pass 6 Test12= 8.09D-15 1.11D-09 XBig12= 6.71D-16 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 4.94D-15 Solved reduced A of dimension 426 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.237 -17.240 178.373 -0.115 -0.401 66.499 619.794 -59.618 374.733 -0.090 -1.347 98.738 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1370.400S Wed Mar 7 20:16:54 2018 -18.80417 -13.98844 -9.97102 -9.96024 -9.93785 -9.92853 -9.91112 -9.91023 -9.90938 -9.90625 -9.90545 -9.90501 -9.90333 -9.90189 -9.90152 -9.89803 -0.97835 -0.84172 -0.77616 -0.76519 -0.69710 -0.68591 -0.67206 -0.66612 -0.63917 -0.58437 -0.54837 -0.54333 -0.53608 -0.50595 -0.48030 -0.45703 -0.44482 -0.42974 -0.42212 -0.41480 -0.40081 -0.39763 -0.38408 -0.37221 -0.36824 -0.36561 -0.35619 -0.33427 -0.33069 -0.31559 -0.30513 -0.29643 -0.29488 -0.28806 -0.28300 -0.23945 -0.22367 -0.21004 -0.19040 -0.18650 -0.08562 -0.03426 -0.03013 -0.02132 0.02056 0.03100 0.08295 0.09456 0.10774 0.10785 0.11682 0.12888 0.13466 0.13657 0.14344 0.14576 0.15336 0.16043 0.16075 0.16466 0.17542 0.18601 0.19748 0.21207 0.22149 0.22504 0.23791 0.24820 0.25052 0.25586 0.26456 0.26945 0.28246 0.28332 0.29378 0.29464 0.30377 0.30778 0.32228 0.33542 0.34457 0.34682 0.35155 0.36138 0.36567 0.36674 0.36896 0.37900 0.38051 0.39543 0.39735 0.40521 0.40728 0.40966 0.41374 0.42176 0.42181 0.43137 0.43968 0.44598 0.45042 0.46436 0.48196 0.49197 0.49323 0.51864 0.52361 0.56788 0.58016 0.59619 0.60747 0.61732 0.62801 0.64106 0.64461 0.65506 0.66130 0.67149 0.69489 0.72147 0.73459 0.79643 0.80409 0.81210 0.85882 0.87572 0.90889 0.91987 0.93817 0.95864 0.96241 0.96879 0.98934 1.00106 1.02073 1.03961 1.05659 1.06149 1.07762 1.12231 1.12877 1.14315 1.16965 1.17474 1.21491 1.24560 1.26725 1.31232 1.32548 1.38619 1.47713 1.48388 1.54293 1.78633 22.26779 22.33234 22.50607 22.52060 22.54730 22.55939 22.57939 22.61301 22.65747 22.67180 22.68642 22.69782 22.77068 22.78177 31.57372 41.55108 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 27 28 29 O N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.299500 -0.066764 0.053905 0.287873 0.428169 -0.326685 -0.338836 -0.383416 -0.233556 -0.244410 -0.370099 -0.376245 -0.232964 -0.222195 -0.234665 -0.534259 0.256248 0.236083 0.271240 0.229565 0.226074 0.224721 0.273692 0.225365 0.225626 0.227505 0.243364 0.226939 0.227223 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 O N C C C C C C C C C C C C C C -0.299500 -0.066764 0.053905 0.287873 0.428169 -0.070437 -0.102753 -0.112176 -0.003991 -0.018336 -0.145378 -0.102552 -0.007599 0.003430 -0.007160 0.163267 0.00000 6.82976904e-01 1.05208347e+00 1.69239390e-03 3.26236627e+02 -1.72397834e+01 1.78372873e+02 -1.15300857e-01 -4.00960434e-01 6.64985335e+01 -4.4346 -0.0011 -0.0008 -0.0005 3.7013 5.8956 19.1847 53.6176 71.6380 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 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|A|A|A|A|A|A|A|A|A 19.1616 53.6027 71.6339 96.6984 122.0535 167.7143 189.3875 245.4813 253.2178 263.8881 276.3440 329.7274 381.3228 406.2478 461.4640 505.9954 510.9235 541.5363 565.6501 569.4066 614.8814 641.4048 698.3759 727.4257 735.7046 756.1688 775.0763 828.2116 851.7563 856.5324 858.3443 928.4666 941.4101 978.3928 979.9455 984.2921 987.6793 993.3102 1007.4080 1020.3400 1041.0551 1076.2956 1103.6098 1110.2140 1146.8839 1166.1079 1167.9894 1172.8374 1179.2018 1211.3075 1248.7285 1262.4286 1309.6801 1359.6858 1363.0334 1392.4072 1426.8878 1436.6368 1446.2244 1462.2626 1467.4741 1476.8546 1483.7534 1556.7270 1568.5446 1585.5847 1609.8969 1613.9874 2967.1520 3047.9852 3059.2223 3114.8642 3124.8109 3125.9117 3133.0791 3139.8058 3148.9308 3155.6445 3161.5283 3166.0442 3174.0113 3.5525 4.8331 4.6184 3.2381 4.3324 4.7871 2.7784 1.5213 4.9085 2.2014 4.1090 4.3145 4.9506 2.8390 3.0603 3.0848 7.5986 4.7422 3.7625 6.2603 6.4771 6.2161 1.8139 5.4873 2.9251 1.2726 1.8217 5.4681 1.4988 1.2515 5.0934 1.3741 1.3762 1.3260 8.7610 1.3961 6.2812 1.5427 1.3829 2.1175 2.1145 1.6130 2.0809 1.2588 1.5156 1.3390 1.1448 1.3200 1.2970 2.7879 2.2350 1.4723 1.4451 1.6835 8.3769 4.8561 1.4977 1.9602 1.9206 1.8164 1.0505 1.3083 2.2343 7.0076 6.4719 6.0500 6.1900 6.3920 1.0322 1.0879 1.1044 1.0868 1.1000 1.0869 1.0854 1.0923 1.0897 1.0959 1.0941 1.0998 1.1000 0.0008 0.0082 0.0140 0.0178 0.0380 0.0793 0.0587 0.0540 0.1854 0.0903 0.1849 0.2764 0.4241 0.2761 0.3840 0.4653 1.1687 0.8194 0.7093 1.1959 1.4428 1.5067 0.5213 1.7107 0.9328 0.4287 0.6448 2.2099 0.6407 0.5409 2.2110 0.6979 0.7186 0.7478 4.9568 0.7969 3.6102 0.8968 0.8269 1.2988 1.3502 1.1009 1.4933 0.9142 1.1746 1.0728 0.9201 1.0698 1.0626 2.4101 2.0533 1.3825 1.4604 1.8338 9.1695 5.5472 1.7966 2.3837 2.3668 2.2883 1.3328 1.6813 2.8981 10.0056 9.3815 8.9616 9.4522 9.8105 5.3541 5.9546 6.0898 6.2128 6.3282 6.2575 6.2777 6.3445 6.3665 6.4300 6.4431 6.4950 6.5289 0.0282 2.3692 1.3202 0.5503 7.2312 0.5499 2.3344 6.2883 0.6959 3.2367 0.6520 1.7454 2.3697 0.0997 0.5958 20.1445 21.6191 1.6363 0.9540 10.8901 0.0097 1.0011 52.0169 5.3617 11.2849 74.1027 67.5674 1.3143 0.8453 0.1937 5.1615 0.0120 6.2387 1.5768 51.5595 4.3538 0.0793 14.0436 6.7551 7.1754 12.4759 19.7111 32.4245 0.0498 0.6532 16.1936 8.2017 2.8721 1.7524 80.3225 46.3268 11.1826 8.7694 1.0803 6.0953 1.8829 8.2475 7.9943 15.5175 86.1389 13.6263 2.9431 8.8608 32.4011 16.3818 2.5650 11.1962 25.6083 71.1107 14.8024 41.6950 8.1605 16.4276 0.0038 0.1322 27.7059 12.3183 30.3978 27.3204 31.9165 22.8964 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 0.06 0.00 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