Gaussian 09 GINC-KIMIK2019 CBGUSER 000264778 EM64L-G09RevD.01 5-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 228.1652999999999 0 1 AuxInfo=1/0/N:16,18,15,14,12,9,17,10,11,6,8,7,13,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:30ONN2N2N2C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s2;s2s4;s3s7;s6;s2s3;s9;s6;s1s5s8;s11;s12s14;s11;s4s5;s1;s9;s10;s12;s14;s15;s16;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6141.inp" -scrdir="/scratch/" chk=000264778.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 000264778 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 16 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 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 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 2 2 2 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 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 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 R31 R32 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 11 11 12 12 14 14 15 16 16 16 17 18 18 18 13 18 6 7 10 8 10 7 17 13 17 9 12 8 13 11 19 20 14 16 15 21 15 22 23 24 25 26 27 28 29 30 1.3457 1.4644 1.4385 1.4022 1.443 1.402 1.3333 1.3762 1.3527 1.3627 1.38 1.4004 1.4074 1.447 1.4229 1.4043 1.0934 1.0826 1.4037 1.4927 1.3959 1.0868 1.3972 1.088 1.0908 1.101 1.0976 1.1005 1.1035 1.0944 1.0944 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 A49 A50 A51 A52 13 6 6 7 8 7 13 2 2 9 2 2 4 3 3 7 6 6 11 2 2 3 9 9 14 6 6 15 1 1 5 11 11 15 12 12 14 11 11 11 24 24 25 4 4 5 1 1 1 28 28 29 1 2 2 2 3 4 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 17 17 17 18 18 18 18 18 18 18 7 10 10 10 17 17 9 12 12 4 8 8 7 13 13 11 19 19 3 20 20 14 16 16 15 21 21 5 8 8 15 22 22 14 23 23 24 25 26 25 26 26 5 27 27 28 29 30 29 30 30 117.2319 128.2964 126.0164 105.6853 105.9289 114.32 118.4005 120.1946 118.6734 121.1294 130.3761 105.7023 123.9211 110.1488 133.8496 116.0016 119.3969 120.7424 119.8537 112.5325 121.3277 126.1346 119.7852 119.396 120.8185 118.7181 121.346 119.9279 121.0847 118.4264 120.4889 120.1078 120.0871 119.8045 120.8589 119.4227 119.7178 111.267 113.014 111.2111 107.0291 106.878 107.1183 126.8668 117.3697 115.7634 109.873 109.8696 101.0076 111.0071 112.3218 112.3178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D62 D63 D64 D65 D66 D67 18 18 13 13 13 7 7 10 10 6 6 10 10 6 6 7 7 10 10 8 8 17 17 7 7 17 17 13 13 2 2 12 12 2 2 9 9 2 2 4 4 3 3 7 7 6 6 19 19 9 9 16 16 9 9 9 14 14 14 6 6 21 21 11 11 22 22 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 18 18 18 6 6 6 6 7 7 7 7 10 10 10 10 8 8 10 10 7 7 17 17 13 13 17 17 9 9 9 9 12 12 12 12 8 8 8 8 13 13 13 13 11 11 11 11 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 5 8 28 29 30 9 12 9 12 4 8 4 8 3 20 3 20 7 13 2 20 2 8 5 27 1 8 4 27 11 19 11 19 15 21 15 21 3 13 3 13 1 5 1 5 14 16 14 16 15 22 15 22 24 25 26 24 25 26 14 23 14 23 12 23 12 23 -0.0924 179.9063 61.2378 -61.1701 -179.9632 -27.2258 153.3584 153.3492 -26.0667 0.6673 -179.0767 -179.8157 0.4403 179.2546 -1.5286 -0.2767 178.9401 0.3125 -179.6185 -0.0232 -179.1948 -179.2916 0.4113 -0.272 179.8183 -179.8906 0.1108 0.019 179.93 -179.1623 1.7977 0.2389 -178.801 178.8329 -2.1929 -0.5772 178.397 -0.4817 179.4629 179.7533 -0.302 -0.0492 179.9495 -179.9771 0.0216 0.3285 -179.883 179.3772 -0.8343 -0.5518 179.7289 179.6627 -0.0565 55.8641 176.3123 -63.1645 -124.3497 -3.9015 116.6218 0.3514 -179.9281 -178.6377 1.0827 0.208 -179.5116 179.9281 0.2084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 180 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7724 LenP2D= 25465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.13D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00839 0.00862 0.01155 0.01315 0.01561 0.01622 0.01662 0.01701 0.01801 0.01862 0.01980 0.02023 0.02042 0.02056 0.02065 0.02083 0.02086 0.02116 0.02127 0.02136 0.02157 0.02409 0.04688 0.07194 0.07282 0.10086 0.10651 0.13388 0.15293 0.15995 0.15998 0.15998 0.15999 0.15999 0.16000 0.16003 0.16009 0.16038 0.16725 0.21653 0.21977 0.23086 0.23442 0.23538 0.24067 0.24627 0.24999 0.25000 0.25016 0.25122 0.25905 0.30005 0.31589 0.33283 0.33443 0.33590 0.33693 0.33983 0.34130 0.34307 0.34317 0.34502 0.34748 0.34963 0.35131 0.35312 0.35784 0.38886 0.39751 0.40868 0.41299 0.41553 0.41785 0.43850 0.44785 0.45140 0.45989 0.46662 0.47940 0.48638 0.50363 0.52257 0.55123 0.57154 RFO step: Lambda=-2.58314230D-07. 1 2 0.00120089 0.00000069 0.00000044 0.00000014 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 R31 R32 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 A48 A49 A50 A51 A52 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 D62 D63 D64 D65 D66 D67 2.58793 2.80212 2.71956 2.65844 2.67051 2.65789 2.53327 2.57934 2.57150 2.57216 2.59138 2.67109 2.67874 2.70614 2.68870 2.67768 2.06650 2.05404 2.67805 2.87011 2.66201 2.06859 2.67129 2.07108 2.06976 2.08905 2.08470 2.09037 2.06651 2.08343 2.08346 2.07673 2.04074 2.24388 2.19747 1.84181 1.81528 1.96593 2.06984 2.09894 2.08161 2.10263 2.24618 1.83934 2.19764 1.93778 2.33025 2.01516 2.10158 2.08269 2.09858 1.99048 2.12337 2.16867 2.07513 2.09360 2.11445 2.07906 2.10860 2.09516 2.10048 2.08708 2.09562 2.10358 2.08723 2.09233 2.10415 2.08519 2.09371 1.93979 1.94585 1.94072 1.88485 1.86804 1.88139 2.22217 2.03485 2.02617 1.92709 1.92720 1.81487 1.90395 1.94496 1.94479 0.00023 -3.14147 1.05059 -1.05643 3.13875 -0.47377 2.67319 2.67773 -0.45850 0.01312 -3.12200 -3.13680 0.01126 3.12550 -0.05361 -0.00805 3.09603 0.00662 -3.13592 0.00094 -3.10201 -3.12823 0.00566 -0.00361 3.13962 -3.14070 0.00101 0.00048 3.14045 -3.12543 0.04377 0.01072 -3.10326 3.11343 -0.05736 -0.02278 3.08961 -0.01150 3.13086 3.13633 -0.00450 0.00189 -3.13981 -3.14068 0.00080 0.00745 -3.13875 3.12118 -0.02502 -0.01346 3.13777 3.13279 0.00084 0.97501 3.07890 -1.10416 -2.17129 -0.06740 2.03272 0.01678 3.14103 -3.09584 0.02841 0.00132 -3.12285 3.13324 0.00907 -0.00013 0.00000 0.00005 -0.00006 -0.00002 -0.00011 -0.00002 -0.00007 -0.00002 -0.00002 -0.00003 -0.00002 0.00002 0.00005 0.00002 0.00005 -0.00001 0.00000 0.00005 -0.00004 0.00006 -0.00001 0.00002 0.00000 0.00002 0.00003 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00012 0.00010 0.00001 0.00002 0.00000 0.00004 -0.00006 0.00003 0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00003 -0.00004 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00004 0.00001 -0.00003 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00005 -0.00001 -0.00013 0.00011 -0.00003 -0.00011 0.00006 -0.00009 0.00007 0.00008 0.00001 0.00004 -0.00007 0.00000 0.00005 0.00001 0.00001 0.00002 0.00000 0.00002 0.00003 0.00004 0.00004 0.00001 0.00003 0.00004 0.00004 -0.00001 0.00005 0.00004 0.00000 -0.00007 0.00006 -0.00006 0.00000 0.00006 0.00002 -0.00003 -0.00002 0.00005 -0.00003 0.00000 0.00004 -0.00005 -0.00003 -0.00004 0.00008 0.00003 -0.00003 0.00000 -0.00007 -0.00014 0.00021 -0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00007 0.00001 0.00004 0.00000 0.00003 0.00002 0.00007 -0.00009 0.00001 0.00001 -0.00004 -0.00001 0.00001 0.00001 -0.00005 0.00002 0.00007 0.00006 0.00006 0.00036 0.00028 0.00013 0.00004 -0.00018 -0.00008 0.00002 0.00011 0.00013 -0.00001 -0.00006 -0.00020 0.00010 0.00003 -0.00003 0.00012 0.00011 0.00000 -0.00002 0.00003 0.00005 -0.00002 0.00003 -0.00002 -0.00002 -0.00001 0.00007 0.00008 0.00002 -0.00001 -0.00006 -0.00010 -0.00014 -0.00008 -0.00005 0.00000 0.00000 0.00008 -0.00007 0.00000 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 0.00004 -0.00003 0.00003 0.00003 0.00004 0.00003 0.00004 0.00005 0.00004 0.00001 0.00000 0.00005 0.00003 0.00003 0.00004 -0.00004 -0.00002 -0.00030 0.00003 0.00016 -0.00001 -0.00007 -0.00025 0.00004 -0.00019 0.00002 -0.00014 -0.00013 -0.00004 -0.00001 0.00024 0.00008 0.00006 -0.00004 0.00000 0.00010 -0.00013 0.00012 -0.00007 0.00002 -0.00006 0.00003 0.00004 -0.00001 0.00003 -0.00001 -0.00006 -0.00005 0.00000 0.00020 -0.00053 0.00044 0.00009 0.00008 0.00003 0.00015 -0.00019 0.00002 0.00017 0.00002 -0.00012 0.00010 0.00001 0.00019 -0.00020 -0.00010 0.00023 -0.00013 -0.00006 0.00028 -0.00025 0.00003 -0.00005 0.00001 -0.00011 -0.00001 0.00012 0.00005 -0.00007 0.00003 -0.00003 0.00001 0.00002 0.00003 -0.00003 -0.00001 0.00019 0.00036 0.00018 -0.00033 -0.00017 -0.00026 -0.00010 -0.00015 0.00024 -0.00004 -0.00009 0.00004 0.00027 -0.00009 -0.00011 -0.00030 0.00055 -0.00022 -0.00047 -0.00032 -0.00110 -0.00130 -0.00097 -0.00116 0.00022 0.00088 0.00010 0.00076 0.00012 -0.00079 0.00024 -0.00067 0.00162 0.00053 -0.00114 -0.00021 0.00098 0.00019 -0.00042 0.00023 0.00067 -0.00019 0.00044 -0.00021 -0.00035 -0.00044 -0.00015 -0.00024 0.00032 0.00053 0.00013 0.00033 -0.00151 -0.00064 -0.00088 0.00000 0.00027 0.00112 -0.00085 0.00000 0.00006 0.00002 0.00016 0.00011 0.00006 0.00008 0.00010 0.00013 -0.00026 -0.00032 -0.00028 -0.00031 -0.00036 -0.00033 -0.00001 -0.00006 -0.00021 -0.00026 -0.00009 -0.00003 -0.00011 -0.00006 -0.00034 -0.00002 0.00015 -0.00014 0.00005 -0.00028 -0.00006 -0.00014 -0.00006 -0.00007 -0.00006 -0.00003 0.00003 0.00017 0.00007 0.00011 -0.00004 0.00001 0.00012 -0.00013 0.00014 -0.00004 0.00006 -0.00003 0.00005 0.00007 0.00003 0.00007 -0.00003 -0.00001 -0.00001 0.00001 0.00013 -0.00047 0.00038 0.00009 0.00013 0.00005 0.00011 -0.00020 0.00006 0.00014 0.00003 -0.00008 0.00005 -0.00003 0.00014 -0.00012 -0.00007 0.00020 -0.00012 -0.00013 0.00013 -0.00004 0.00002 -0.00006 0.00004 -0.00008 -0.00001 0.00010 0.00008 -0.00006 -0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00019 0.00029 0.00019 -0.00030 -0.00018 -0.00024 -0.00008 -0.00008 0.00016 -0.00003 -0.00008 0.00000 0.00026 -0.00008 -0.00010 -0.00035 0.00057 -0.00015 -0.00041 -0.00026 -0.00074 -0.00102 -0.00084 -0.00112 0.00004 0.00079 0.00013 0.00088 0.00026 -0.00080 0.00018 -0.00087 0.00172 0.00057 -0.00117 -0.00009 0.00109 0.00020 -0.00044 0.00026 0.00072 -0.00021 0.00047 -0.00023 -0.00037 -0.00045 -0.00008 -0.00017 0.00034 0.00051 0.00006 0.00023 -0.00165 -0.00072 -0.00093 0.00000 0.00027 0.00119 -0.00092 0.00000 0.00004 0.00000 0.00012 0.00009 0.00004 0.00013 0.00007 0.00017 -0.00023 -0.00028 -0.00025 -0.00027 -0.00032 -0.00029 0.00001 -0.00006 -0.00016 -0.00023 -0.00006 0.00001 -0.00015 -0.00008 2.58759 2.80210 2.71971 2.65829 2.67056 2.65761 2.53320 2.57920 2.57143 2.57209 2.59133 2.67105 2.67877 2.70631 2.68877 2.67779 2.06646 2.05405 2.67818 2.86998 2.66214 2.06855 2.67135 2.07105 2.06981 2.08913 2.08474 2.09044 2.06648 2.08342 2.08345 2.07674 2.04087 2.24341 2.19785 1.84189 1.81542 1.96598 2.06996 2.09873 2.08167 2.10277 2.24620 1.83926 2.19769 1.93776 2.33039 2.01504 2.10151 2.08289 2.09846 1.99035 2.12350 2.16863 2.07514 2.09355 2.11449 2.07897 2.10859 2.09526 2.10056 2.08702 2.09560 2.10357 2.08723 2.09235 2.10417 2.08517 2.09371 1.93998 1.94614 1.94091 1.88456 1.86787 1.88115 2.22209 2.03477 2.02632 1.92706 1.92712 1.81487 1.90421 1.94488 1.94469 -0.00011 -3.14090 1.05044 -1.05684 3.13849 -0.47452 2.67217 2.67689 -0.45962 0.01316 -3.12121 -3.13668 0.01214 3.12576 -0.05440 -0.00787 3.09515 0.00834 -3.13535 -0.00022 -3.10210 -3.12714 0.00585 -0.00405 3.13987 -3.13998 0.00080 0.00095 3.14022 -3.12580 0.04332 0.01064 -3.10343 3.11377 -0.05685 -0.02272 3.08984 -0.01315 3.13014 3.13540 -0.00450 0.00217 -3.13861 3.14159 0.00080 0.00748 -3.13875 3.12130 -0.02493 -0.01343 3.13790 3.13286 0.00100 0.97479 3.07863 -1.10442 -2.17156 -0.06772 2.03243 0.01679 3.14097 -3.09600 0.02818 0.00126 -3.12284 3.13309 0.00899 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000028 0.004771 0.001201 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.119410e-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 R31 R32 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 11 11 12 12 14 14 15 16 16 16 17 18 18 18 13 18 6 7 10 8 10 7 17 13 17 9 12 8 13 11 19 20 14 16 15 21 15 22 23 24 25 26 27 28 29 30 1.3695 1.4828 1.4391 1.4068 1.4132 1.4065 1.3405 1.3649 1.3608 1.3611 1.3713 1.4135 1.4175 1.432 1.4228 1.417 1.0935 1.0869 1.4172 1.5188 1.4087 1.0947 1.4136 1.096 1.0953 1.1055 1.1032 1.1062 1.0936 1.1025 1.1025 1.099 -DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A48 A49 A50 A51 A52 13 6 6 7 8 7 13 2 2 9 2 2 4 3 3 7 6 6 11 2 2 3 9 9 14 6 6 15 1 1 5 11 11 15 12 12 14 11 11 11 24 24 25 4 4 5 1 1 1 28 28 29 1 2 2 2 3 4 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 17 17 17 18 18 18 18 18 18 18 7 10 10 10 17 17 9 12 12 4 8 8 7 13 13 11 19 19 3 20 20 14 16 16 15 21 21 5 8 8 15 22 22 14 23 23 24 25 26 25 26 26 5 27 27 28 29 30 29 30 30 116.9259 128.5647 125.9058 105.5277 104.008 112.6396 118.5932 120.2603 119.2673 120.4717 128.6966 105.3865 125.9158 111.0268 133.5132 115.4599 120.4117 119.3293 120.24 114.0463 121.66 124.2557 118.896 119.9546 121.1489 119.1211 120.814 120.0437 120.3488 119.5811 120.0701 120.5265 119.5894 119.8818 120.5592 119.4724 119.961 111.1418 111.4891 111.1951 107.9942 107.0309 107.7957 127.3207 116.5885 116.0908 110.4142 110.4202 103.9842 109.0882 111.4382 111.4283 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 18 18 13 13 13 7 7 10 10 6 6 10 10 6 6 7 7 10 10 8 8 17 17 7 7 17 17 13 13 2 2 12 12 2 2 9 9 2 2 4 4 3 3 7 7 6 6 19 19 9 9 16 16 9 9 9 14 14 14 6 6 21 21 11 11 22 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 13 13 18 18 18 6 6 6 6 7 7 7 7 10 10 10 10 8 8 10 10 7 7 17 17 13 13 17 17 9 9 9 9 12 12 12 12 8 8 8 8 13 13 13 13 11 11 11 11 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 5 8 28 29 30 9 12 9 12 4 8 4 8 3 20 3 20 7 13 2 20 2 8 5 27 1 8 4 27 11 19 11 19 15 21 15 21 3 13 3 13 1 5 1 5 14 16 14 16 15 22 15 22 24 25 26 24 25 26 14 23 14 23 12 23 12 0.0134 -179.993 60.1945 -60.5291 179.8371 -27.1452 153.1624 153.4225 -26.2699 0.7516 -178.8776 -179.7256 0.6452 179.0781 -3.0715 -0.4612 177.3892 0.3794 -179.6751 0.0539 -177.7323 -179.2345 0.324 -0.2067 179.8868 -179.9487 0.0576 0.0275 179.9344 -179.0742 2.5076 0.6144 -177.8037 178.3863 -3.2867 -1.3054 177.0216 -0.6589 179.385 179.6985 -0.2577 0.1086 -179.8977 180.0521 0.0458 0.4267 -179.8372 178.8304 -1.4335 -0.7715 179.7809 179.4957 0.0481 55.8642 176.4082 -63.2638 -124.4058 -3.8618 116.4662 0.9616 179.968 -177.3786 1.6278 0.0755 -178.9261 179.5215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1652999999999 AuxInfo=1/0/N:16,18,15,14,12,9,17,10,11,6,8,7,13,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:30ONN2N2N2C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s2;s2s4;s3s7;s6;s2s3;s9;s6;s1s5s8;s11;s12s14;s11;s4s5;s1;s9;s10;s12;s14;s15;s16;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.648951 0.000000 3.039653 2.309680 0.000000 4.187759 2.521952 3.649875 0.000000 2.358278 4.130038 3.781049 2.444171 0.000000 6.060437 1.438508 3.684448 3.186236 5.272289 0.000000 3.667207 1.402194 2.336039 1.376208 2.751493 2.556468 0.000000 2.378764 2.271145 1.402044 2.492029 2.418455 3.683820 1.446973 0.000000 6.706033 2.461009 4.738558 3.113822 5.476009 1.400357 3.062360 4.417677 0.000000 4.287560 1.442992 1.333345 3.625616 4.540448 2.567623 2.267690 2.183949 3.781579 0.000000 8.105569 3.741477 6.031259 4.409544 6.821736 2.421490 4.451568 5.803209 1.404298 4.956382 0.000000 6.997580 2.448025 4.298676 4.506158 6.479844 1.407380 3.749909 4.652861 2.445292 3.012134 2.817310 0.000000 1.345729 3.593555 2.598903 2.842048 1.362679 4.939225 2.433814 1.422863 5.462262 3.593161 6.858736 5.997937 0.000000 8.827724 4.227284 6.422596 5.435711 7.791065 2.788969 5.224670 6.459447 2.429160 5.196527 1.403698 2.429218 7.655027 0.000000 8.336867 3.720805 5.683094 5.466973 7.636929 2.411851 4.936186 5.972360 2.802179 4.389169 2.426929 1.395857 7.279930 1.397155 0.000000 8.992158 4.962337 7.226213 5.032695 7.432310 3.785484 5.405531 6.810957 2.501565 6.257814 1.492658 4.309940 7.695037 2.518980 3.799401 0.000000 3.600637 3.656328 4.118797 1.352707 1.379961 4.508035 2.292838 2.740980 4.442826 4.486488 5.710818 5.803338 2.355840 6.777108 6.807996 6.193508 0.000000 1.464379 5.963200 4.501056 5.033627 2.722728 7.333245 4.831220 3.711166 7.837286 5.728412 9.231985 8.344883 2.399773 10.054387 9.654407 9.987547 4.102686 0.000000 6.298927 2.700107 4.786348 2.460736 4.813871 2.173017 2.791041 4.181834 1.093426 4.081425 2.167103 3.437677 5.006404 3.419742 3.895530 2.704327 3.685980 7.299896 0.000000 5.196470 2.208805 2.156928 4.619044 5.618506 2.861863 3.295793 3.239274 4.176748 1.082630 5.146760 2.813983 4.626497 5.115894 4.113626 6.537234 5.550778 6.656906 4.685936 0.000000 6.847605 2.684115 3.990971 4.992163 6.675438 2.180145 4.018314 4.620310 3.434320 2.725301 3.903828 1.086752 6.004527 3.410493 2.154783 5.396427 6.195653 8.246863 4.342150 2.255968 0.000000 9.911167 5.315243 7.500137 6.431394 8.819904 3.876980 6.295122 7.545331 3.416380 6.258511 2.164589 3.410717 8.728059 1.088026 2.155688 2.735132 7.757473 11.126147 4.319819 6.113667 4.301771 0.000000 9.128970 4.597777 6.357000 6.480741 8.580067 3.401877 5.870468 6.799322 3.892945 5.047115 3.413622 2.152701 8.141725 2.157034 1.090774 4.674115 7.807768 10.481686 4.986277 4.582355 2.473969 2.478682 0.000000 8.837571 5.144140 7.377804 4.709439 7.067922 4.121919 5.335605 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9.751328 2.752316 6.990931 5.938170 3.572964 5.426384 0.000000 10.093634 5.915303 8.202259 6.087607 8.506093 4.634614 6.462813 7.848758 3.463456 7.132563 2.179746 4.886210 8.769473 2.663555 4.073536 1.103178 7.260193 11.094945 3.821462 7.307046 5.959010 2.410545 4.759466 1.786775 0.000000 9.067061 5.246225 7.394244 5.191108 7.474465 4.215956 5.613174 6.944201 2.885958 6.464172 2.178345 4.880153 7.768460 3.268261 4.488278 1.106175 6.276395 10.010810 2.857201 6.763731 5.961278 3.498741 5.388118 1.778208 1.785086 0.000000 4.463292 4.560053 5.206330 2.092757 2.096507 5.218702 3.263545 3.823566 4.909472 5.487989 6.047031 6.544609 3.317932 7.220231 7.429522 6.299246 1.093550 4.675224 4.020763 6.542585 7.033056 8.132818 8.457383 5.698312 7.338944 6.361673 0.000000 2.134179 6.229900 5.008003 5.052476 2.702682 7.542031 5.011385 4.084153 7.880009 6.146591 9.271381 8.685560 2.737166 10.216263 9.954494 9.898397 3.993244 1.102503 7.197966 7.107859 8.706388 11.276554 10.851898 9.604372 10.989603 9.778319 4.422562 0.000000 2.134265 6.227663 5.009244 5.057439 2.707161 7.534002 5.013843 4.085978 7.995237 6.145737 9.368321 8.559919 2.739602 10.207906 9.846349 10.093502 3.998366 1.102517 7.421846 7.115518 8.483099 11.267805 10.679212 9.716968 11.144040 10.168910 4.428579 1.796127 0.000000 2.047936 6.718487 4.998482 6.053644 3.800997 8.128362 5.689603 4.461020 8.738602 6.297198 10.152154 9.071780 3.292742 10.915347 10.429726 10.979089 5.170683 1.098960 8.233317 7.130827 8.871574 12.003814 11.210360 10.753902 12.041581 10.953905 5.772641 1.819039 1.818943 0.000000 1.1106574 0.2188508 0.1860688 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= 197 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7717 LenP2D= 25427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.55D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 196 197 197 197 197 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -795.519923282639 -795.525592210447 -0.005668927808 -795.697119604055 -0.171527393609 -795.717788659627 -0.020669055572 -795.761450506213 -0.043661846586 -795.765357485580 -0.003906979367 -795.765723065907 -0.000365580327 -795.765765978414 -0.000042912507 -795.765771463142 -0.000005484728 -795.765752739316 0.000018723827 -795.765752956665 -0.000000217350 -795.765752963275 -0.000000006610 -795.765753092616 -0.000000129341 -795.765753101605 -0.000000008989 -795.765753102193 -0.000000000588 -795.765753102244 -0.000000000051 -795.765753102264 -0.000000000020 -795.765753102 17 7.923559985951e+02 -4.277648404482e+03 1.477178772291e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.49150888e-01 -2.83936542e-01 -2.42620565e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 7 7 7 7 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 0.003817413 0.009030877 -0.001559608 0.004857065 0.008135000 -0.001364875 0.006715763 0.006914871 -0.001284468 -0.011655345 0.006288495 -0.000928548 -0.002671569 -0.001566680 0.000277214 0.014013571 0.004995220 -0.000701640 0.016657329 -0.003740618 -0.000445410 -0.017336881 -0.004419361 0.001077313 0.003046671 -0.004539948 -0.001877958 -0.003605067 -0.023052771 0.004958866 -0.002610807 -0.002432231 0.000074818 0.001879511 0.002329577 0.000373872 -0.017284966 -0.004793112 0.001168086 -0.004807862 -0.001545073 0.000171923 -0.005748528 0.010880303 0.002855706 -0.004096630 -0.012476456 -0.002716210 0.008114248 0.001293345 -0.000280609 0.004201610 0.008091024 -0.001410714 0.001361229 0.001079574 0.000734967 -0.000572207 0.002585581 -0.001386776 0.002673812 0.003887008 0.001895158 -0.004872251 -0.001588380 0.000159047 -0.001724782 0.002598689 0.001164526 0.001892734 -0.002577701 0.001201902 -0.003792185 0.001633460 0.000894837 0.000971279 -0.001526234 -0.003721201 -0.001016665 0.006471809 -0.001045667 0.002324724 -0.004797920 -0.001994795 0.002456374 -0.003908516 0.003316268 0.006812412 -0.003249831 0.000393979 0.023052771 0.005829664 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -795.770189441978 -795.770232436888 -0.000042994910 -795.770228945836 0.000003491052 -795.770233300626 -0.000004354789 -795.770233340825 -0.000000040199 -795.770233384863 -0.000000044038 -795.770233386679 -0.000000001816 -795.770233386861 -0.000000000181 -795.770233386874 -0.000000000013 -795.770233387 9 7.920849530406e+02 -4.270541213926e+03 1.473769864959e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810424 -14.083566 -14.016647 -14.011327 -14.010703 -10.015292 -9.988567 -9.977445 -9.973589 -9.968302 -9.950817 -9.949256 -9.927954 -9.921135 -9.919614 -9.913143 -9.911848 -9.898186 -0.997472 -0.965715 -0.905765 -0.850471 -0.819501 -0.784765 -0.723119 -0.710913 -0.692594 -0.660915 -0.632820 -0.608640 -0.601808 -0.590576 -0.550063 -0.529374 -0.506202 -0.494976 -0.471822 -0.457806 -0.440681 -0.435526 -0.424602 -0.423320 -0.410426 -0.398348 -0.392068 -0.380620 -0.378439 -0.375925 -0.365560 -0.347039 -0.331450 -0.328140 -0.322874 -0.313217 -0.302513 -0.278869 -0.266658 -0.260929 -0.238983 -0.231140 -0.222755 -0.213947 -0.212480 -0.078975 -0.062328 -0.049619 -0.039213 -0.006227 0.039515 0.075860 0.082477 0.090954 0.091537 0.095958 0.097367 0.115836 0.122559 0.127012 0.136286 0.138871 0.154831 0.159157 0.167692 0.170120 0.174989 0.175556 0.178746 0.195385 0.198780 0.204099 0.210690 0.216463 0.227416 0.237772 0.238952 0.246207 0.249349 0.254770 0.260849 0.270162 0.273905 0.286162 0.291599 0.292541 0.299584 0.304359 0.309078 0.320317 0.321908 0.334548 0.345543 0.348513 0.349246 0.368477 0.371508 0.375013 0.377566 0.391535 0.395558 0.401144 0.401808 0.411672 0.417748 0.432141 0.439023 0.440964 0.468251 0.473437 0.482221 0.498194 0.501284 0.506424 0.528300 0.554335 0.565872 0.573294 0.588249 0.607141 0.613381 0.627019 0.635296 0.644526 0.651941 0.671550 0.678581 0.702626 0.717362 0.733581 0.746879 0.779226 0.800173 0.800769 0.825986 0.835294 0.856616 0.882356 0.887185 0.903640 0.925979 0.936964 0.943944 0.977171 0.983094 0.995512 1.019768 1.052864 1.053138 1.063027 1.074107 1.079572 1.115767 1.122896 1.130437 1.161949 1.184369 1.217381 1.240560 1.246398 1.278347 1.321140 1.397289 1.409953 1.441578 1.470574 1.500859 1.768891 22.283683 22.356365 22.454829 22.487936 22.513864 22.541912 22.546489 22.574630 22.619267 22.650207 22.692215 22.707117 22.775018 31.476621 31.509574 31.521259 31.549242 41.536700 29.115851 22.044507 22.045742 22.046854 22.045557 15.955642 15.953306 15.954611 15.956197 15.956511 15.951392 15.958316 15.956233 15.954445 15.955666 15.955027 15.953073 15.955885 2.469546 1.834251 1.910405 1.983289 2.133582 1.625358 1.805946 1.616317 1.691576 1.693316 1.482219 1.753139 1.675931 1.696833 1.537068 1.688371 1.507648 1.663570 1.580736 1.344040 1.261294 1.488617 1.454349 1.345605 1.274281 1.471809 1.320845 0.958774 1.387944 1.285555 1.209923 1.184353 1.168583 1.401624 1.365580 1.416502 2.219922 1.538704 1.998002 1.617906 1.888400 1.226030 1.516805 1.690496 1.942615 1.727087 1.795048 1.403697 1.786681 1.920290 2.078599 1.440973 1.895769 2.079660 1.319751 1.322784 1.190064 1.751591 1.649530 1.304776 1.474084 1.493479 1.361206 1.740713 1.574378 1.711963 1.021564 1.086966 1.575979 1.890185 1.469180 1.363400 1.691720 1.133562 1.280593 2.256816 1.349302 1.488774 1.366631 1.333217 1.580495 1.430974 1.528780 1.269932 1.467544 1.424099 1.579910 1.930045 1.539877 1.438836 1.394467 1.486521 2.113687 1.780066 1.888686 1.946361 1.846560 2.116912 1.792196 2.201733 2.068089 2.051502 1.740086 2.192097 1.892951 2.208677 1.968302 2.236661 2.151615 1.821236 1.925362 2.155852 2.170793 2.673956 2.381114 2.575864 3.526643 2.174417 2.332902 2.321645 2.756976 2.861663 2.042800 1.999743 2.210891 2.171850 2.213007 2.486198 2.240653 2.257419 2.483679 2.129611 2.633294 2.635773 2.412996 2.604809 2.738988 2.998602 2.679713 2.744166 2.907063 2.751161 2.712881 2.729374 2.912055 2.694386 2.864460 2.839200 2.652571 2.551064 2.651579 2.694766 2.924553 2.888512 2.731220 2.673755 2.875634 2.832806 2.620559 2.944842 2.611500 2.803101 3.736851 3.916423 3.921414 3.218594 4.300004 5.391776 57.408834 57.408592 57.400242 57.398529 57.390603 57.409944 57.406598 57.405036 57.397630 57.387155 57.398183 57.393783 57.383511 80.071876 80.072626 80.069163 80.068470 105.842565 7.920849530406D+02 PT1304.900S Mon Mar 5 23:43:03 2018 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 30 O N N N N 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 -0.214411 -0.281652 -0.015246 -0.035714 -0.076486 0.470349 0.096890 -0.090424 -0.489933 -0.226931 0.496633 -0.394466 0.164937 -0.458768 -0.210299 -0.824434 -0.355389 -0.502798 0.291796 0.271128 0.244791 0.243597 0.231683 0.239135 0.225893 0.236746 0.243246 0.242332 0.242548 0.235248 0.00000 -10.01529 -9.98857 -9.97744 -9.97359 -9.96830 -9.95082 -9.94926 -9.92795 -9.92114 -9.91961 -9.91314 -9.91185 -9.89819 -0.99747 -0.96571 -0.90576 -0.85047 -0.81950 -0.78476 -0.72312 -0.71091 -0.69259 -0.66092 -0.63282 -0.60864 -0.60181 -0.59058 -0.55006 -0.52937 -0.50620 -0.49498 -0.47182 -0.45781 -0.44068 -0.43553 -0.42460 -0.42332 -0.41043 -0.39835 -0.39207 -0.38062 -0.37844 -0.37592 -0.36556 -0.34704 -0.33145 -0.32814 -0.32287 -0.31322 -0.30251 -0.27887 -0.26666 -0.26093 -0.23898 -0.23114 -0.22276 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AuxInfo=1/0/N:16,18,15,14,12,9,17,10,11,6,8,7,13,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:30ONN2N2N2C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s2;s2s4;s3s7;s6;s2s3;s9;s6;s1s5s8;s11;s12s14;s11;s4s5;s1;s9;s10;s12;s14;s15;s16;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000264778 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H12N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.1652999999999 0 1 AuxInfo=1/0/N:16,18,15,14,12,9,17,10,11,6,8,7,13,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:30ONN2N2N2C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s2;s2s4;s3s7;s6;s2s3;s9;s6;s1s5s8;s11;s12s14;s11;s4s5;s1;s9;s10;s12;s14;s15;s16;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6635.inp" -scrdir="/scratch/" chk=000264778-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 000264778 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 16 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 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 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 2 2 2 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 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 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| 0.000212 0.000055 0.148990 0.031593 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.742585e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1208.9161456084 204 480 204 63 63 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 30 30 30 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 0 228.1652999999999 AuxInfo=1/0/N:16,18,15,14,12,9,17,10,11,6,8,7,13,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:30ONN2N2N2C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s2;s2s4;s3s7;s6;s2s3;s9;s6;s1s5s8;s11;s12s14;s11;s4s5;s1;s9;s10;s12;s14;s15;s16;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.670556 0.000000 3.072010 2.310409 0.000000 4.219401 2.498606 3.652541 0.000000 2.368917 4.107553 3.778305 2.448438 0.000000 6.082407 1.439128 3.683772 3.157885 5.249894 0.000000 3.679420 1.406786 2.339723 1.364928 2.722836 2.564046 0.000000 2.413208 2.258051 1.406495 2.491360 2.412000 3.671858 1.432029 0.000000 6.736211 2.473697 4.752621 3.089138 5.459542 1.413479 3.079240 4.418084 0.000000 4.314742 1.413174 1.340546 3.584844 4.510140 2.540382 2.245110 2.165198 3.765885 0.000000 8.149337 3.772621 6.062825 4.394929 6.814524 2.456305 4.482479 5.818491 1.416966 4.963003 0.000000 7.035912 2.464779 4.311818 4.489494 6.471429 1.417529 3.771112 4.656198 2.457531 3.011270 2.849636 0.000000 1.369473 3.579963 2.599667 2.849966 1.361128 4.926736 2.413879 1.422799 5.459685 3.576034 6.868770 6.000362 0.000000 8.875827 4.256359 6.451135 5.425025 7.789345 2.817385 5.257085 6.474841 2.440664 5.204770 1.417165 2.451006 7.667794 0.000000 8.387203 3.749177 5.708037 5.460759 7.639857 2.436656 4.969942 5.987811 2.820027 4.399421 2.457980 1.408673 7.294514 1.413586 0.000000 9.048731 5.015459 7.279225 5.037816 7.437735 3.844830 5.454817 6.845475 2.542371 6.285468 1.518795 4.368374 7.720820 2.557693 3.855985 0.000000 3.610122 3.633689 4.113562 1.360777 1.371302 4.486141 2.268185 2.730459 4.425855 4.447088 5.702067 5.793169 2.349408 6.774174 6.809591 6.198987 0.000000 1.482818 5.987478 4.549625 5.059701 2.732656 7.355262 4.841182 3.751857 7.860065 5.765793 9.265467 8.386870 2.431736 10.097690 9.706210 10.026335 4.103709 0.000000 6.304812 2.690410 4.780514 2.417193 4.777070 2.169798 2.782829 4.161102 1.093545 4.044439 2.182746 3.442019 4.982426 3.436794 3.913262 2.751350 3.650636 7.295374 0.000000 5.220582 2.188835 2.149162 4.583040 5.591372 2.838426 3.281713 3.221278 4.163381 1.086949 5.157335 2.815191 4.609804 5.127308 4.125436 6.569704 5.516531 6.695922 4.653893 0.000000 6.883707 2.701025 4.003209 4.975605 6.665087 2.190291 4.036561 4.622486 3.452367 2.737495 3.943637 1.094652 6.004663 3.441217 2.174090 5.462229 6.182862 8.290698 4.348390 2.278055 0.000000 9.966526 5.352294 7.537131 6.427306 8.824260 3.913344 6.334712 7.568374 3.434746 6.276603 2.177922 3.440886 8.747884 1.095966 2.177859 2.765778 7.760688 11.175339 4.345627 6.136114 4.341685 0.000000 9.183913 4.630043 6.385877 6.478191 8.586926 3.429316 5.907578 6.818908 3.915254 5.067430 3.448407 2.168451 8.160322 2.178135 1.095270 4.734004 7.812712 10.540342 5.008408 4.606851 2.495753 2.506614 0.000000 8.890336 5.196119 7.430053 4.720511 7.073934 4.179433 5.385013 6.810260 2.835564 6.559833 2.177149 4.871059 7.530112 3.312525 4.515607 1.105479 5.758963 9.751329 2.752316 6.990931 5.938169 3.572964 5.426384 0.000000 10.093634 5.915303 8.202259 6.087607 8.506093 4.634614 6.462814 7.848757 3.463455 7.132563 2.179746 4.886210 8.769472 2.663555 4.073536 1.103178 7.260192 11.094945 3.821462 7.307046 5.959009 2.410545 4.759466 1.786775 0.000000 9.067061 5.246225 7.394243 5.191107 7.474465 4.215955 5.613174 6.944201 2.885957 6.464172 2.178345 4.880153 7.768460 3.268261 4.488277 1.106175 6.276395 10.010811 2.857201 6.763730 5.961277 3.498740 5.388118 1.778208 1.785086 0.000000 4.463293 4.560053 5.206330 2.092758 2.096507 5.218703 3.263545 3.823567 4.909473 5.487989 6.047031 6.544609 3.317933 7.220231 7.429523 6.299246 1.093551 4.675225 4.020763 6.542585 7.033056 8.132819 8.457383 5.698313 7.338944 6.361673 0.000000 2.134180 6.229901 5.008003 5.052476 2.702682 7.542031 5.011385 4.084154 7.880010 6.146592 9.271382 8.685560 2.737167 10.216263 9.954494 9.898397 3.993244 1.102505 7.197966 7.107859 8.706389 11.276555 10.851898 9.604372 10.989603 9.778319 4.422561 0.000000 2.134265 6.227664 5.009244 5.057439 2.707161 7.534003 5.013842 4.085978 7.995237 6.145738 9.368321 8.559919 2.739603 10.207906 9.846349 10.093501 3.998366 1.102517 7.421847 7.115518 8.483099 11.267805 10.679212 9.716968 11.144040 10.168910 4.428579 1.796127 0.000000 2.047936 6.718487 4.998482 6.053644 3.800996 8.128362 5.689602 4.461021 8.738603 6.297198 10.152154 9.071780 3.292742 10.915347 10.429726 10.979089 5.170683 1.098959 8.233317 7.130826 8.871574 12.003814 11.210359 10.753902 12.041581 10.953905 5.772641 1.819040 1.818944 0.000000 C13H12N4O 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 0 228.1652999999999 AuxInfo=1/0/N:16,18,15,14,12,9,17,10,11,6,8,7,13,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:30ONN2N2N2C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s2;s2s4;s3s7;s6;s2s3;s9;s6;s1s5s8;s11;s12s14;s11;s4s5;s1;s9;s10;s12;s14;s15;s16;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1106575 0.2188508 0.1860688 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= 8778 NPrTT= 45564 LenC2= 7717 LenP2D= 25427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.55D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 196 197 197 197 197 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -795.535159166918 -795.539680000622 -0.004520833703 -795.706912721744 -0.167232721123 -795.723950707322 -0.017037985577 -795.765803638109 -0.041852930788 -795.769789648189 -0.003986010080 -795.770168000445 -0.000378352257 -795.770209022096 -0.000041021650 -795.770214237357 -0.000005215262 -795.770236649247 -0.000022411890 -795.770236818933 -0.000000169685 -795.770236869810 -0.000000050877 -795.770236976407 -0.000000106597 -795.770236987776 -0.000000011368 -795.770236988417 -0.000000000641 -795.770236988471 -0.000000000054 -795.770236988472 0.000000000000 -795.770236988 17 7.920849292120e+02 -4.270541130999e+03 1.473769819191e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941000. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.55D-15 1.08D-09 XBig12= 5.79D+02 1.49D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.55D-15 1.08D-09 XBig12= 2.21D+02 3.23D+00. 90 vectors produced by pass 2 Test12= 9.55D-15 1.08D-09 XBig12= 9.51D-01 1.28D-01. 90 vectors produced by pass 3 Test12= 9.55D-15 1.08D-09 XBig12= 5.44D-04 2.01D-03. 71 vectors produced by pass 4 Test12= 9.55D-15 1.08D-09 XBig12= 1.08D-07 2.99D-05. 15 vectors produced by pass 5 Test12= 9.55D-15 1.08D-09 XBig12= 1.17D-11 3.75D-07. 2 vectors produced by pass 6 Test12= 9.55D-15 1.08D-09 XBig12= 1.61D-15 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 9.13D-15 Solved reduced A of dimension 448 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.511 5.559 177.420 3.480 0.977 81.575 479.873 4.101 386.379 13.256 -2.031 132.212 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1804.700S Mon Mar 5 23:50:43 2018 -18.81042 -14.08357 -14.01665 -14.01133 -14.01070 -10.01529 -9.98857 -9.97744 -9.97359 -9.96830 -9.95082 -9.94926 -9.92795 -9.92114 -9.91961 -9.91314 -9.91185 -9.89819 -0.99747 -0.96572 -0.90576 -0.85047 -0.81950 -0.78476 -0.72312 -0.71091 -0.69259 -0.66092 -0.63282 -0.60864 -0.60181 -0.59058 -0.55006 -0.52937 -0.50620 -0.49498 -0.47182 -0.45781 -0.44068 -0.43553 -0.42460 -0.42332 -0.41043 -0.39835 -0.39207 -0.38062 -0.37844 -0.37593 -0.36556 -0.34704 -0.33145 -0.32814 -0.32287 -0.31322 -0.30251 -0.27887 -0.26666 -0.26093 -0.23898 -0.23114 -0.22276 -0.21395 -0.21248 -0.07898 -0.06233 -0.04962 -0.03921 -0.00623 0.03951 0.07586 0.08248 0.09095 0.09154 0.09596 0.09737 0.11583 0.12256 0.12701 0.13629 0.13887 0.15483 0.15916 0.16769 0.17012 0.17500 0.17556 0.17875 0.19539 0.19878 0.20410 0.21069 0.21647 0.22741 0.23777 0.23895 0.24622 0.24935 0.25477 0.26085 0.27016 0.27391 0.28615 0.29159 0.29254 0.29958 0.30437 0.30908 0.32032 0.32191 0.33456 0.34555 0.34851 0.34924 0.36848 0.37150 0.37501 0.37755 0.39154 0.39556 0.40114 0.40180 0.41167 0.41775 0.43214 0.43901 0.44096 0.46825 0.47344 0.48223 0.49819 0.50129 0.50643 0.52830 0.55433 0.56587 0.57330 0.58825 0.60713 0.61338 0.62702 0.63530 0.64454 0.65194 0.67155 0.67858 0.70262 0.71736 0.73358 0.74688 0.77923 0.80018 0.80076 0.82598 0.83529 0.85662 0.88235 0.88719 0.90363 0.92598 0.93697 0.94394 0.97717 0.98309 0.99552 1.01976 1.05286 1.05314 1.06303 1.07410 1.07958 1.11577 1.12290 1.13044 1.16195 1.18437 1.21738 1.24056 1.24640 1.27835 1.32113 1.39729 1.40995 1.44158 1.47057 1.50086 1.76889 22.28368 22.35636 22.45483 22.48793 22.51386 22.54191 22.54649 22.57463 22.61927 22.65021 22.69221 22.70711 22.77502 31.47662 31.50957 31.52126 31.54924 41.53670 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 30 O N N N N 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 -0.227088 -0.267734 -0.020818 -0.037758 -0.066945 0.459876 0.101536 -0.083510 -0.477747 -0.237028 0.469368 -0.384536 0.162725 -0.439430 -0.212952 -0.809026 -0.361863 -0.502683 0.290971 0.271994 0.242103 0.237162 0.229598 0.238116 0.222869 0.235741 0.247607 0.241549 0.241713 0.236191 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 17 18 O N N N N C C C C C C C C C C C C C -0.227088 -0.267734 -0.020818 -0.037758 -0.066945 0.459876 0.101536 -0.083510 -0.186775 0.034966 0.469368 -0.142433 0.162725 -0.202269 0.016646 -0.112300 -0.114257 0.216770 0.00000 -8.71131539e-01 3.74110815e-01 -1.16305261e-02 2.72511447e+02 5.55906144e+00 1.77419883e+02 3.47999886e+00 9.76807868e-01 8.15748954e+01 -21.7834 -4.7808 0.0007 0.0008 0.0009 4.0308 12.8034 30.9200 44.5357 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 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|A|A|A -19.1059 30.8550 44.5333 83.1518 109.7717 137.8434 172.7374 181.8919 206.4476 216.2948 260.7262 276.4401 286.9643 323.9836 365.7647 420.3494 439.8605 494.0520 517.9125 542.9854 575.8833 603.6640 640.6420 643.0981 662.4388 683.5417 696.0338 706.0304 786.6660 789.2143 824.3576 826.7768 841.1796 887.1703 899.5855 913.4661 921.4227 970.0057 978.3996 988.9544 1006.6079 1050.8128 1071.5791 1102.9550 1111.7365 1116.6648 1155.1617 1158.6902 1185.9566 1204.1223 1246.2434 1277.1977 1285.5730 1314.6214 1316.5397 1323.8354 1370.1734 1385.0398 1397.4574 1399.2643 1434.6104 1436.8148 1451.0656 1455.2396 1462.1274 1469.7471 1476.9812 1491.6223 1520.5103 1567.4067 1601.0257 1619.4015 2981.3574 3006.8835 3061.3162 3089.4408 3110.8271 3129.8334 3145.4637 3149.9593 3163.9863 3168.1633 3169.5275 3242.6361 1.0550 3.9309 4.8196 4.5895 3.6447 1.3679 2.6148 4.1957 3.7999 4.5087 5.6873 4.1932 4.9665 5.3822 4.4278 4.1043 2.8459 9.3876 5.1788 3.8344 4.2661 6.8931 5.3386 5.9213 7.6543 6.8400 2.3317 5.4229 5.3486 1.4758 1.6863 6.2197 8.3846 1.3214 7.3472 1.4427 1.4383 2.8481 1.3504 5.7501 1.9350 1.5704 3.6957 1.5670 1.2532 3.2301 1.7816 3.6248 1.1572 1.8373 2.6743 4.1932 3.3243 2.9757 3.9262 1.6599 7.2746 5.1976 1.4752 1.2796 2.3393 1.9081 1.0509 2.9190 1.0554 1.0458 1.3837 2.2534 6.6811 10.1176 5.9695 6.3276 1.0372 1.0290 1.0975 1.0992 1.1046 1.0869 1.0917 1.1053 1.0976 1.0943 1.0923 1.0981 0.0002 0.0022 0.0056 0.0187 0.0259 0.0153 0.0460 0.0818 0.0954 0.1243 0.2278 0.1888 0.2410 0.3329 0.3490 0.4273 0.3244 1.3500 0.8184 0.6661 0.8336 1.4800 1.2909 1.4429 1.9790 1.8829 0.6656 1.5927 1.9502 0.5416 0.6752 2.5049 3.4955 0.6128 3.5031 0.7093 0.7195 1.5789 0.7616 3.3135 1.1552 1.0216 2.5004 1.1231 0.9126 2.3731 1.4007 2.8673 0.9590 1.5696 2.4472 4.0301 3.2370 3.0300 4.0095 1.7139 8.0466 5.8746 1.6974 1.4761 2.8367 2.3209 1.3038 3.6421 1.3293 1.3310 1.7784 2.9540 9.1007 14.6451 9.0153 9.7768 5.4320 5.4814 6.0598 6.1813 6.2980 6.2730 6.3636 6.4616 6.4740 6.4717 6.4652 6.8027 0.4881 0.3709 1.5116 0.6583 4.6860 0.1538 4.1599 6.6254 2.0164 0.8783 0.5563 1.3845 0.8737 0.7689 5.4934 0.8581 8.5967 0.4009 1.4106 0.7688 1.4631 3.5825 21.7994 20.8003 0.4539 6.9773 23.4020 4.4927 9.2865 55.3702 9.3167 25.7712 10.4996 4.7165 3.7005 7.2877 14.6826 39.5154 0.1324 5.1580 18.4893 15.3434 50.0968 14.1534 0.1050 40.3363 0.9863 61.6192 1.6510 25.4682 10.3523 65.1274 241.4000 34.0479 133.3732 33.7837 23.1766 6.9733 58.8612 14.5264 34.6855 17.9144 14.0077 40.1124 39.8759 14.2669 13.0676 180.8377 40.5196 361.3126 19.5635 51.4608 27.1502 53.5406 17.1181 21.0488 25.4975 4.5178 25.1909 19.9808 10.9263 6.8307 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