Gaussian 09 GINC-KIMIK2021 CBGUSER 000232293 EM64L-G09RevD.01 20-Dec-2017 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 267.6102999999998 0 1 AuxInfo=1/0/N:18,19,14,17,9,11,13,12,10,15,16,1,8,6,7,5,4,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,16.2,19.1/rA:28ClO1NNN2N2N2NCC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;;;;s3;s3s6;s9;s5s10;s1s11;s11;s2s7s12;s6s7s8;s13;s14;s17s18;s9;s9;s4;s14;s17;s18;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14162.inp" -scrdir="/scratch/" chk=000232293.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 000232293 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 35 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 3 3 3 4 4 5 6 6 7 7 8 8 8 9 9 9 10 11 11 12 13 14 14 17 17 18 18 19 13 15 4 9 10 5 22 12 10 16 15 16 16 27 28 11 20 21 12 13 14 15 17 18 23 19 24 19 25 26 1.7304 1.2022 1.4458 1.4891 1.4295 1.3474 1.0281 1.3292 1.3171 1.4484 1.4149 1.3413 1.3763 1.0071 1.0109 1.5039 1.1167 1.1235 1.4884 1.4012 1.4041 1.5092 1.3961 1.397 1.0937 1.3979 1.0908 1.3996 1.0905 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 9 3 3 5 4 10 15 16 16 27 3 3 3 11 11 20 3 3 6 9 9 13 5 5 10 1 1 11 11 11 18 2 2 7 6 6 7 13 13 19 14 14 19 17 17 18 3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 10 10 5 22 22 12 16 16 27 28 28 11 20 21 20 21 21 6 12 12 13 14 14 10 15 15 11 17 17 18 23 23 7 12 12 7 8 8 19 24 24 19 25 25 18 26 26 117.37 103.7592 120.9939 111.361 116.2815 120.2736 108.2765 112.4682 123.2052 120.4995 119.415 118.4726 113.5451 107.9603 106.0136 112.1611 110.8528 105.8344 128.7371 104.6765 126.4787 121.9372 119.8654 118.1938 109.8124 132.5258 117.655 119.7929 118.1078 122.0988 120.4279 119.5864 119.9824 122.9338 123.7538 113.3069 126.8533 113.8301 119.2899 118.8048 120.5237 120.6706 120.314 119.7807 119.9044 120.1565 119.7644 120.0784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D68 9 9 10 10 4 4 4 10 10 10 4 4 9 9 3 22 4 4 16 16 10 10 16 16 15 15 27 27 28 28 3 3 20 20 21 21 3 3 6 6 9 9 14 14 9 9 13 13 5 5 10 10 1 1 11 11 11 11 23 23 13 13 24 24 14 14 25 25 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 4 4 4 4 9 9 9 9 9 9 10 10 10 10 5 5 12 12 10 10 16 16 15 15 16 16 16 16 16 16 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 5 22 5 22 11 20 21 11 20 21 6 12 6 12 12 12 10 15 3 12 7 8 2 12 6 8 6 7 6 7 13 14 13 14 13 14 5 15 5 15 1 17 1 17 18 23 18 23 2 7 2 7 19 24 19 24 19 25 19 25 18 26 18 26 17 26 17 26 -151.6166 65.5517 -15.2513 -158.083 58.139 -66.8763 -179.921 -70.4268 164.5579 51.5133 -172.2384 11.3877 -37.8716 145.7544 12.6138 153.7667 -4.6414 174.3699 -174.0736 1.5626 -1.1529 -179.2421 -179.1982 1.6251 -0.5113 177.4845 -9.5968 172.1562 -174.9006 6.8525 -90.611 88.6893 32.1184 -148.5814 150.1802 -30.5196 -4.801 176.0216 178.7164 -0.461 0.3299 -179.916 -178.9815 0.7725 -179.9873 -0.6479 -0.6611 178.6783 0.7007 179.8696 179.6505 -1.1805 179.3747 -0.2808 -0.3833 179.9612 0.1787 179.8526 -179.1582 0.5158 -0.1255 -179.8268 179.5296 -0.1718 0.2245 179.9249 -179.4491 0.2514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 168 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 28 28 28 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= 9316 NPrTT= 48011 LenC2= 8321 LenP2D= 27297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.34D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00437 0.00910 0.00936 0.00988 0.01340 0.01522 0.01638 0.01883 0.01935 0.02000 0.02034 0.02071 0.02086 0.02102 0.02109 0.02113 0.02119 0.02128 0.02815 0.03339 0.04645 0.06008 0.06167 0.06997 0.10057 0.13364 0.15315 0.15662 0.15924 0.15995 0.16000 0.16007 0.16035 0.19061 0.21894 0.22381 0.23049 0.23268 0.24710 0.24921 0.24991 0.25006 0.25018 0.25026 0.25836 0.27138 0.28736 0.29015 0.31214 0.31740 0.31928 0.32087 0.32597 0.34379 0.34720 0.34731 0.34763 0.34893 0.36680 0.38642 0.40905 0.41743 0.42362 0.42830 0.43487 0.45685 0.45855 0.45944 0.46452 0.46483 0.47139 0.50363 0.50523 0.54994 0.59517 0.60852 0.94208 RFO step: Lambda=-2.09288640D-06. 1 2 3 0.00239021 0.00000468 0.00000000 0.00005478 0.00005472 0.00005472 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 A48 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 D68 3.49034 2.39187 2.66335 2.78115 2.62369 2.56250 1.93323 2.57777 2.52482 2.67779 2.66491 2.55306 2.59742 1.92045 1.92168 2.87853 2.08611 2.08605 2.74141 2.67150 2.68221 2.82115 2.65612 2.66674 2.07108 2.67214 2.06614 2.67144 2.06810 2.06867 2.18555 1.85124 2.24589 1.96512 2.12708 2.17784 1.83775 1.92150 2.12559 2.09016 2.06361 2.12914 1.97528 1.89812 1.82017 1.94476 1.92345 1.89677 2.21651 1.83821 2.22845 2.14563 2.09490 2.04260 1.93217 2.28522 2.06580 2.08313 2.04986 2.15016 2.11489 2.06750 2.10073 2.15714 2.15289 1.97316 2.25179 1.98349 2.04790 2.06708 2.10361 2.11250 2.09501 2.09219 2.09599 2.09659 2.08328 2.10331 -3.09497 -0.11917 0.01464 2.99044 1.32567 -0.84557 -2.86690 -1.77655 2.33540 0.31407 3.13470 -0.00031 -0.04036 3.10781 -0.02291 -2.99303 0.02223 -3.12113 -3.12042 0.01315 -0.01249 3.13460 -3.13762 0.00550 0.00345 3.13937 -0.02201 3.12439 -3.13874 0.00766 -1.51304 1.61680 0.63258 -2.52076 2.73971 -0.41363 -0.01382 3.12929 3.13442 -0.00566 0.00930 3.14104 -3.12087 0.01087 -3.13871 -0.00916 -0.00819 3.12136 -0.00120 3.13887 3.13852 -0.00460 3.12694 -0.01137 -0.00498 3.13990 -0.00006 3.14050 -3.12939 0.01117 -0.00383 -3.14054 3.13446 -0.00225 0.00627 -3.14026 -3.13428 0.00237 0.00007 -0.00037 -0.00023 -0.00005 -0.00038 0.00039 -0.00002 -0.00051 -0.00009 -0.00024 -0.00012 0.00022 -0.00004 0.00000 0.00001 -0.00004 0.00004 -0.00001 0.00016 -0.00006 -0.00001 0.00020 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00015 0.00001 0.00014 0.00004 -0.00001 -0.00004 -0.00019 0.00008 -0.00001 0.00006 -0.00001 -0.00005 0.00004 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00004 -0.00003 -0.00001 0.00014 -0.00003 -0.00011 0.00000 -0.00006 0.00006 -0.00002 0.00002 0.00000 0.00004 -0.00007 0.00003 0.00000 0.00012 -0.00011 -0.00003 0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00002 -0.00004 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00004 -0.00001 0.00003 -0.00005 0.00004 -0.00001 -0.00002 0.00007 0.00006 -0.00001 0.00003 -0.00004 -0.00003 -0.00002 0.00000 0.00001 -0.00004 -0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00003 0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00002 0.00003 0.00004 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00023 -0.00014 -0.00051 0.00003 -0.00057 0.00045 0.00014 -0.00031 0.00006 -0.00021 -0.00021 0.00036 -0.00011 -0.00002 -0.00001 -0.00005 0.00006 -0.00005 0.00061 -0.00008 0.00001 0.00019 -0.00008 -0.00005 -0.00002 0.00007 -0.00007 -0.00007 0.00002 -0.00001 -0.00051 0.00018 0.00030 0.00019 -0.00044 -0.00048 -0.00036 0.00007 -0.00007 0.00019 -0.00002 -0.00014 -0.00020 0.00011 0.00039 0.00009 -0.00004 -0.00035 0.00022 -0.00017 -0.00006 0.00012 -0.00003 -0.00009 0.00013 0.00008 -0.00021 -0.00007 -0.00024 0.00031 -0.00015 0.00018 -0.00003 0.00002 -0.00021 0.00019 0.00008 0.00017 -0.00025 -0.00027 0.00023 0.00004 0.00018 0.00002 -0.00019 0.00001 0.00013 -0.00015 -0.00160 0.00053 -0.00171 0.00043 -0.00085 -0.00091 -0.00075 -0.00071 -0.00076 -0.00061 0.00062 0.00068 0.00048 0.00054 0.00198 -0.00024 -0.00148 -0.00111 0.00012 0.00004 -0.00005 -0.00060 -0.00064 0.00046 -0.00023 0.00034 0.00116 0.00068 -0.00019 -0.00068 0.00007 -0.00017 0.00014 -0.00011 -0.00027 -0.00051 0.00049 0.00016 0.00055 0.00023 0.00052 0.00003 0.00076 0.00027 0.00002 0.00030 -0.00021 0.00007 0.00025 -0.00086 0.00065 -0.00046 -0.00063 -0.00055 -0.00015 -0.00007 0.00005 -0.00002 -0.00024 -0.00030 -0.00003 -0.00004 -0.00011 -0.00012 0.00008 0.00009 0.00014 0.00015 0.00007 -0.00041 -0.00033 -0.00026 -0.00051 0.00089 -0.00003 -0.00072 -0.00007 -0.00049 -0.00027 0.00037 -0.00007 -0.00004 -0.00001 -0.00012 0.00010 0.00008 0.00028 -0.00025 -0.00002 0.00056 -0.00010 -0.00004 -0.00003 0.00001 -0.00003 -0.00003 0.00000 -0.00001 -0.00096 0.00060 0.00048 -0.00065 -0.00020 -0.00049 0.00013 0.00033 -0.00008 0.00040 -0.00006 -0.00030 0.00009 -0.00030 0.00040 0.00020 -0.00009 -0.00031 0.00037 -0.00027 -0.00010 0.00011 -0.00008 -0.00003 0.00012 0.00017 -0.00029 -0.00013 -0.00009 0.00023 -0.00010 0.00008 0.00001 0.00015 -0.00034 0.00019 -0.00005 0.00046 -0.00040 -0.00018 0.00014 0.00005 0.00007 0.00006 -0.00013 0.00001 0.00012 -0.00013 -0.00045 -0.00887 0.00343 -0.00498 0.00330 0.00321 0.00350 -0.00147 -0.00156 -0.00128 -0.00137 -0.00206 0.00266 0.00197 -0.00327 0.00540 0.00186 0.00175 -0.00067 0.00018 0.00056 -0.00299 0.00099 0.00060 -0.00100 0.00266 0.00273 -0.00038 0.00113 -0.00197 -0.00204 -0.00165 -0.00222 -0.00183 -0.00254 -0.00215 0.00017 0.00026 -0.00053 -0.00044 -0.00114 0.00038 -0.00151 0.00000 0.00004 -0.00051 0.00041 -0.00014 -0.00025 0.00014 -0.00036 0.00003 0.00121 0.00086 -0.00028 -0.00063 -0.00052 -0.00050 0.00003 0.00005 0.00016 -0.00002 0.00051 0.00033 0.00023 0.00041 0.00021 0.00039 0.00030 -0.00055 -0.00090 -0.00023 -0.00106 0.00129 0.00011 -0.00100 -0.00001 -0.00071 -0.00048 0.00073 -0.00017 -0.00006 -0.00002 -0.00017 0.00016 0.00003 0.00095 -0.00033 -0.00001 0.00075 -0.00018 -0.00010 -0.00005 0.00008 -0.00010 -0.00010 0.00002 -0.00002 -0.00142 0.00070 0.00083 -0.00026 -0.00022 -0.00055 -0.00033 0.00040 -0.00014 0.00059 -0.00009 -0.00044 -0.00011 -0.00019 0.00079 0.00029 -0.00012 -0.00065 0.00058 -0.00041 -0.00017 0.00023 -0.00012 -0.00011 0.00028 0.00024 -0.00051 -0.00020 -0.00033 0.00054 -0.00025 0.00026 -0.00002 0.00017 -0.00055 0.00038 0.00003 0.00063 -0.00065 -0.00045 0.00037 0.00008 0.00025 0.00008 -0.00032 0.00003 0.00025 -0.00027 -0.00203 -0.00835 0.00175 -0.00458 0.00245 0.00230 0.00275 -0.00218 -0.00233 -0.00189 -0.00076 -0.00138 0.00314 0.00252 -0.00131 0.00519 0.00038 0.00065 -0.00055 0.00021 0.00051 -0.00359 0.00035 0.00106 -0.00123 0.00300 0.00389 0.00030 0.00094 -0.00265 -0.00197 -0.00182 -0.00209 -0.00194 -0.00281 -0.00266 0.00066 0.00042 0.00002 -0.00021 -0.00062 0.00041 -0.00076 0.00027 0.00006 -0.00021 0.00020 -0.00007 0.00000 -0.00071 0.00029 -0.00043 0.00058 0.00031 -0.00043 -0.00070 -0.00048 -0.00052 -0.00020 -0.00025 0.00013 -0.00006 0.00041 0.00021 0.00031 0.00050 0.00035 0.00055 3.49064 2.39133 2.66245 2.78093 2.62263 2.56380 1.93334 2.57677 2.52482 2.67708 2.66443 2.55380 2.59725 1.92040 1.92167 2.87836 2.08627 2.08608 2.74236 2.67116 2.68221 2.82190 2.65594 2.66665 2.07102 2.67222 2.06604 2.67134 2.06812 2.06865 2.18413 1.85194 2.24672 1.96486 2.12686 2.17729 1.83742 1.92190 2.12545 2.09075 2.06352 2.12870 1.97517 1.89792 1.82096 1.94505 1.92333 1.89611 2.21709 1.83780 2.22828 2.14586 2.09479 2.04248 1.93244 2.28545 2.06529 2.08293 2.04953 2.15070 2.11464 2.06776 2.10071 2.15731 2.15233 1.97354 2.25182 1.98411 2.04725 2.06663 2.10398 2.11258 2.09525 2.09226 2.09567 2.09662 2.08352 2.10303 -3.09700 -0.12752 0.01638 2.98586 1.32812 -0.84326 -2.86415 -1.77873 2.33307 0.31218 3.13394 -0.00170 -0.03722 3.11033 -0.02422 -2.98784 0.02260 -3.12049 -3.12097 0.01337 -0.01198 3.13101 -3.13727 0.00657 0.00222 -3.14082 -0.01812 3.12469 -3.13780 0.00501 -1.51501 1.61498 0.63049 -2.52270 2.73691 -0.41629 -0.01316 3.12972 3.13444 -0.00587 0.00868 3.14145 -3.12163 0.01114 -3.13866 -0.00937 -0.00800 3.12129 -0.00120 3.13815 3.13880 -0.00503 3.12751 -0.01106 -0.00541 3.13920 -0.00054 3.13998 -3.12959 0.01093 -0.00370 -3.14060 3.13486 -0.00204 0.00658 -3.13975 -3.13394 0.00291 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000513 0.000090 0.007723 0.002388 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.736529e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 3 4 4 5 6 6 7 7 8 8 8 9 9 9 10 11 11 12 13 14 14 17 17 18 18 19 13 15 4 9 10 5 22 12 10 16 15 16 16 27 28 11 20 21 12 13 14 15 17 18 23 19 24 19 25 26 1.847 1.2657 1.4094 1.4717 1.3884 1.356 1.023 1.3641 1.3361 1.417 1.4102 1.351 1.3745 1.0163 1.0169 1.5233 1.1039 1.1039 1.4507 1.4137 1.4194 1.4929 1.4056 1.4112 1.096 1.414 1.0934 1.4137 1.0944 1.0947 -DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 9 3 3 5 4 10 15 16 16 27 3 3 3 11 11 20 3 3 6 9 9 13 5 5 10 1 1 11 11 11 18 2 2 7 6 6 7 13 13 19 14 14 19 17 17 18 3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 10 10 5 22 22 12 16 16 27 28 28 11 20 21 20 21 21 6 12 12 13 14 14 10 15 15 11 17 17 18 23 23 7 12 12 7 8 8 19 24 24 19 25 25 18 26 26 125.2225 106.0681 128.6799 112.5928 121.8729 124.7809 105.2954 110.0938 121.7873 119.7574 118.236 121.9906 113.1752 108.7541 104.2882 111.4265 110.2056 108.6766 126.9964 105.3217 127.6807 122.9356 120.0291 117.0321 110.7049 130.9333 118.3618 119.3546 117.448 123.1951 121.1741 118.4592 120.3631 123.595 123.3513 113.0537 129.0179 113.6454 117.3361 118.4348 120.5277 121.0372 120.035 119.8734 120.0916 120.1258 119.3631 120.5106 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-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 = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 10 10 4 4 4 10 10 10 4 4 9 9 3 22 4 4 16 16 10 10 16 16 15 15 27 27 28 28 3 3 20 20 21 21 3 3 6 6 9 9 14 14 9 9 13 13 5 5 10 10 1 1 11 11 11 11 23 23 13 13 24 24 14 14 25 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 4 4 4 4 9 9 9 9 9 9 10 10 10 10 5 5 12 12 10 10 16 16 15 15 16 16 16 16 16 16 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 5 22 5 22 11 20 21 11 20 21 6 12 6 12 12 12 10 15 3 12 7 8 2 12 6 8 6 7 6 7 13 14 13 14 13 14 5 15 5 15 1 17 1 17 18 23 18 23 2 7 2 7 19 24 19 24 19 25 19 25 18 26 18 26 17 26 17 -177.329 -6.8281 0.8386 171.3395 75.9552 -48.4473 -164.2612 -101.7889 133.8085 17.9946 179.6049 -0.018 -2.3127 178.0644 -1.3128 -171.488 1.2735 -178.8278 -178.7869 0.7536 -0.7156 179.5994 -179.7724 0.3154 0.1975 -180.1274 -1.261 179.0145 -179.8367 0.4388 -86.6908 92.6359 36.2442 -144.4291 156.974 -23.6993 -0.7917 179.2954 179.5888 -0.3241 0.5327 179.9685 -178.8129 0.6229 -179.8351 -0.5246 -0.4695 178.841 -0.0685 179.844 179.8237 -0.2638 179.1603 -0.6513 -0.2855 179.9028 -0.0033 179.9375 -179.3008 0.64 -0.2195 -179.9398 179.5911 -0.1291 0.3595 -179.9236 -179.5813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 267.6102999999998 AuxInfo=1/0/N:18,19,14,17,9,11,13,12,10,15,16,1,8,6,7,5,4,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,16.2,19.1/rA:28ClO1NNN2N2N2NCC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;;;;s3;s3s6;s9;s5s10;s1s11;s11;s2s7s12;s6s7s8;s13;s14;s17s18;s9;s9;s4;s14;s17;s18;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.322477 0.000000 3.655453 4.704856 0.000000 3.245985 4.339288 1.445786 0.000000 4.427467 3.075739 2.307559 1.347379 0.000000 5.838451 4.187099 2.476814 3.554423 3.569704 0.000000 7.377966 2.301489 4.161356 4.536154 3.741624 2.495477 0.000000 8.119042 4.646125 4.828797 5.765150 5.433181 2.367083 2.345112 0.000000 3.064853 6.024447 1.489131 2.507468 3.621293 3.120565 5.240821 5.412115 0.000000 4.864393 3.687657 1.429491 2.262046 2.307220 1.317126 2.760108 3.524255 2.540333 0.000000 2.714223 6.273687 2.503723 3.044391 4.031269 3.717035 5.590443 5.797603 1.503940 3.202638 0.000000 5.226530 2.395720 2.310203 2.169192 1.329174 2.506260 2.443263 4.135145 3.655677 1.488436 4.097468 0.000000 1.730373 6.865487 3.373131 3.358467 4.389262 4.971814 6.580214 7.065488 2.540619 4.243966 1.401210 4.805995 0.000000 4.006761 6.353701 3.331501 4.025782 4.719704 3.567527 5.351444 5.215258 2.517204 3.480580 1.404077 4.440646 2.407040 0.000000 6.657482 1.202225 3.727729 3.659174 2.599307 2.984977 1.414893 3.669185 5.002395 2.564878 5.329075 1.509246 6.087276 5.370582 0.000000 7.040536 3.521256 3.694596 4.476320 4.062885 1.448436 1.341280 1.376320 4.516922 2.300212 4.948669 2.759442 6.124739 4.604682 2.424776 0.000000 2.686938 7.492597 4.612082 4.491516 5.320977 5.887135 7.278783 7.752822 3.831737 5.261824 2.447761 5.694081 1.396111 2.807022 6.807723 6.889887 0.000000 4.503946 7.015254 4.571562 5.004203 5.589656 4.741923 6.173230 6.092731 3.804768 4.653193 2.430985 5.377641 2.773784 1.396961 6.161809 5.562735 2.424685 0.000000 3.986470 7.557382 5.098046 5.200348 5.855236 5.782613 7.090449 7.317643 4.318402 5.425647 2.814519 5.939767 2.405016 2.425753 6.835663 6.638003 1.397939 1.399643 0.000000 2.664210 6.790878 2.118978 2.818945 4.102279 4.097032 6.182290 6.407419 1.116697 3.426694 2.185375 4.399379 2.740457 3.404208 5.832791 5.501250 4.111560 4.574921 4.857087 0.000000 4.092334 6.405289 2.098256 3.414307 4.367874 2.826193 5.229598 4.926596 1.123451 2.729052 2.174137 4.107346 3.417431 2.675469 5.282890 4.268710 4.585662 4.048559 4.828545 1.787117 0.000000 2.890212 5.132532 2.112718 1.028093 2.066174 4.452062 5.491998 6.706890 2.876615 3.189749 3.495969 3.098634 3.532359 4.679975 4.558786 5.432535 4.718087 5.626764 5.644781 2.778761 3.848912 0.000000 4.877387 6.190990 3.374925 4.346256 4.910175 2.900014 4.827088 4.309226 2.716066 3.204555 2.164257 4.353122 3.401455 1.093700 5.114977 3.893067 3.900631 2.162110 3.415959 3.719567 2.462125 5.099731 0.000000 2.826905 8.149466 5.422834 5.087566 5.900385 6.883275 8.161904 8.780761 4.704577 6.158159 3.432778 6.443966 2.164685 3.897776 7.570195 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-11.9764 15.7780 -3.8016 10.2194 20.6405 -4.8176 6.4657 -68.2307 0.1665 -52.7394 -60.3459 -21.0892 15.6396 -18.6312 -21.4167 -8.7074 -4865.4041 -1457.0508 -790.8779 -181.7083 468.9980 -161.7039 34.5419 139.5098 18.8023 -937.1141 -969.6633 -396.3630 -0.3054 110.8640 -89.8141 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 0 267.6102999999998 AuxInfo=1/0/N:18,19,14,17,9,11,13,12,10,15,16,1,8,6,7,5,4,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,16.2,19.1/rA:28ClO1NNN2N2N2NCC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;;;;s3;s3s6;s9;s5s10;s1s11;s11;s2s7s12;s6s7s8;s13;s14;s17s18;s9;s9;s4;s14;s17;s18;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.656460 0.000000 3.655192 4.688224 0.000000 3.365193 4.348339 1.409382 0.000000 4.617338 3.082591 2.300780 1.356018 0.000000 5.987074 4.253299 2.438303 3.540119 3.606301 0.000000 7.643464 2.359244 4.100414 4.510966 3.749263 2.498746 0.000000 8.313077 4.687324 4.755662 5.715857 5.427243 2.336565 2.328086 0.000000 3.164739 6.132042 1.471723 2.558310 3.707250 3.113582 5.273944 5.390121 0.000000 5.012712 3.705266 1.388398 2.235442 2.316153 1.336080 2.734337 3.494463 2.578306 0.000000 2.823113 6.894107 2.500154 3.289650 4.432620 3.987817 6.094177 6.145152 1.523254 3.520364 0.000000 5.450931 2.430731 2.257563 2.162280 1.364097 2.501832 2.422031 4.090340 3.706056 1.450694 4.540679 0.000000 1.847007 7.575940 3.360943 3.633236 4.836886 5.241528 7.138091 7.447298 2.580784 4.548867 1.413696 5.291952 0.000000 4.128736 7.303822 3.377136 4.347952 5.280872 4.048018 6.190046 5.860995 2.549286 3.974548 1.419366 5.104440 2.415999 0.000000 6.932186 1.265726 3.663493 3.636231 2.599605 2.987583 1.410210 3.644290 5.050701 2.528008 5.860026 1.492888 6.686862 6.211213 0.000000 7.223631 3.580063 3.608090 4.421205 4.056179 1.417025 1.351023 1.374495 4.495459 2.256979 5.320614 2.715858 6.522802 5.279273 2.412712 0.000000 2.789323 8.535150 4.621115 4.839475 5.926106 6.286533 8.116360 8.357163 3.885074 5.682878 2.479898 6.375560 1.405558 2.829717 7.691779 7.506463 0.000000 4.639480 8.286872 4.625677 5.397588 6.293019 5.311544 7.279832 6.955050 3.855157 5.221463 2.465700 6.213000 2.792860 1.411180 7.271411 6.434292 2.450413 0.000000 4.110332 8.857709 5.135875 5.604166 6.575800 6.307277 8.172755 8.131447 4.376609 5.959968 2.853497 6.776239 2.422362 2.446819 7.949277 7.459653 1.414037 1.413665 0.000000 2.780502 6.688518 2.104589 2.790819 4.053053 3.964322 6.018958 6.223931 1.103922 3.330992 2.183464 4.285701 2.785837 3.401952 5.683733 5.310510 4.161503 4.596291 4.898057 0.000000 4.209448 6.329496 2.046082 3.373320 4.327047 2.672252 5.077010 4.751912 1.103889 2.633530 2.168046 3.993569 3.448059 2.662570 5.145635 4.081251 4.626762 4.059299 4.860653 1.793789 0.000000 2.554065 5.194436 2.134387 1.023022 2.113772 4.469736 5.522743 6.698429 2.820826 3.205207 3.293003 3.148252 3.233374 4.519594 4.594368 5.423175 4.402440 5.423993 5.377005 2.789526 3.817119 0.000000 4.989791 7.062244 3.431128 4.620009 5.407017 3.412415 5.637898 4.980689 2.727186 3.688815 2.167560 4.955640 3.408525 1.095968 5.893217 4.585586 3.925601 2.180855 3.442392 3.690863 2.413697 5.002735 0.000000 2.897490 9.191612 5.419739 5.414062 6.483736 7.256027 8.981801 9.367605 4.755774 6.545245 3.463312 7.101103 2.175372 3.922973 8.440660 8.457377 1.093355 3.447468 2.188421 4.870212 5.581224 4.808806 5.018808 0.000000 5.733812 8.788769 5.437611 6.291792 7.081247 5.717952 7.612969 7.054397 4.723008 5.833936 3.452783 6.851037 3.887235 2.174301 7.761073 6.717509 3.442172 1.094390 2.178881 5.531746 4.743808 6.408628 2.510291 4.354494 0.000000 4.960840 9.729829 6.198654 6.604392 7.524109 7.300256 9.084646 9.020808 5.471303 6.980837 3.948180 7.743240 3.414840 3.441822 8.865993 8.396181 2.171611 2.183611 1.094694 5.973054 5.934478 6.336226 4.351936 2.514599 2.518152 0.000000 8.296437 5.596193 4.884524 6.019733 5.947091 2.482412 3.253086 1.016259 5.241128 3.795387 5.944899 4.675922 7.313575 5.537642 4.478273 2.075718 8.191564 6.625546 7.881008 6.072892 4.446599 6.950470 4.559335 9.241096 6.657289 8.761098 0.000000 9.224963 4.747992 5.633708 6.479270 6.024537 3.269391 2.494639 1.016911 6.364164 4.309922 7.110834 4.661196 8.386302 6.806500 3.903953 2.060558 9.271672 7.846262 9.021504 7.186945 5.757608 7.483247 5.929422 10.269719 7.892109 9.879088 1.778170 0.000000 0.6213432 0.2040345 0.1705472 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= 208 208 209 209 209 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 9316 NPrTT= 48011 LenC2= 8155 LenP2D= 26615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.29D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 208 208 208 208 209 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1286.75054361100 -1284.84405636098 1.906487250020 -1286.40922728395 -1.565170922966 -1287.09651599156 -0.687288707613 -1287.09633494097 0.000181050589 -1287.12335637832 -0.027021437347 -1287.15876263405 -0.035406255733 -1287.15960431668 -0.000841682627 -1287.15987396313 -0.000269646449 -1287.15991919653 -0.000045233406 -1287.15993049480 -0.000011298270 -1287.15993613251 -0.000005637707 -1287.15993620032 -0.000000067810 -1287.15993615574 0.000000044585 -1287.15993653323 -0.000000377490 -1287.15993661352 -0.000000080297 -1287.15993661563 -0.000000002105 -1287.15993661589 -0.000000000257 -1287.15993661589 -0.000000000007 -1287.15993661592 -0.000000000027 -1287.15993662 20 1.282716921046e+03 -6.021525424479e+03 1.951581798328e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 939524096 MDV= 664728165 LenX= 664728165 LenY= 664681068 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.64533031e+00 -1.00499395e+00 -1.98986781e+00 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 17 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.006226006 0.044988852 -0.013708405 -0.042798180 0.042305424 0.065542831 -0.001354940 -0.021185970 0.013219637 0.001047175 0.004184783 -0.015810721 -0.001649128 0.020228954 0.018895256 -0.005837279 -0.015845869 -0.003728216 -0.001514034 -0.009093916 -0.004151352 -0.000811468 0.007538360 -0.000087486 -0.000817079 -0.001204540 -0.027021224 -0.009119850 0.024714784 0.007440110 -0.005682347 -0.000274162 -0.005131550 0.000053497 -0.029268341 -0.019275185 0.000135838 -0.025100128 0.009240294 -0.004621911 -0.007557011 -0.002561939 0.042345741 -0.032849504 -0.061392042 0.013117981 0.011158979 0.001187201 0.005943377 0.003420469 0.004840213 -0.001223410 -0.011652192 0.004368355 0.006320837 -0.003893315 0.007554683 -0.003267935 -0.004553295 0.005700159 -0.000493179 0.008243677 0.009649871 -0.000963857 -0.002081894 0.004221342 -0.001060206 0.000312410 -0.001424367 0.001234743 0.001818060 0.000408691 -0.000134163 -0.002737535 0.000904931 0.001939137 -0.000524583 0.002048434 0.007759979 -0.001734687 -0.007268412 -0.004775346 0.000642193 0.006338892 0.065542831 0.016757901 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1287.18110151290 -1287.18121257923 -0.000111066332 -1287.18120546193 0.000007117300 -1287.18121403371 -0.000008571779 -1287.18123734007 -0.000023306359 -1287.18123715604 0.000000184024 -1287.18123750257 -0.000000346527 -1287.18123774690 -0.000000244332 -1287.18123781647 -0.000000069569 -1287.18123781986 -0.000000003389 -1287.18123782004 -0.000000000179 -1287.18123782006 -0.000000000024 -1287.18123782007 -0.000000000009 -1287.18123782 13 1.282177141752e+03 -5.946641592044e+03 1.914206919666e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 939524096 MDV= 664728165 LenX= 664728165 LenY= 664681068 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= 23436 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97484 1.00984 1.08752 0.93698 1.80206 1.78393 1.80139 0.22728 0.22874 0.22763 0.91417 0.68387 0.90348 0.96141 0.61217 0.94555 1.13255 0.85914 0.97698 0.86234 1.16769 1.18810 1.00886 0.34994 0.35931 0.32482 1.15923 0.83092 0.83195 0.71681 1.02566 0.91116 1.11585 0.11494 0.05969 0.31543 1.15928 0.83105 0.84774 0.70576 1.00367 0.94468 1.09843 0.17624 0.19132 0.32998 1.16010 0.82989 0.92077 0.81936 0.81987 1.09191 0.89589 -0.01719 0.20840 0.20719 1.15966 0.83043 0.87386 0.74200 0.96683 0.98088 1.00522 0.12128 0.13523 0.32950 1.15968 0.83044 0.87818 0.71723 1.07940 0.94094 0.93304 0.28304 0.02657 0.21968 1.15909 0.83132 0.82571 0.72442 1.03006 0.98813 1.13082 0.23689 0.22828 0.42629 1.17424 0.81418 0.72753 0.75321 0.80613 0.97401 0.88753 0.06695 0.27773 0.13088 1.17431 0.81405 0.77865 0.20888 0.83355 0.91391 0.84520 0.01717 0.00871 0.18105 1.17436 0.81397 0.75534 0.34555 0.85671 0.90484 0.83378 -0.08415 -0.24881 0.06664 1.17430 0.81395 0.76573 0.44626 0.92829 0.82415 0.85719 0.03426 0.11449 0.18950 1.17452 0.81381 0.74636 0.71672 0.91952 0.73558 0.86864 0.12946 -0.00132 0.18337 1.17441 0.81404 0.75688 0.55879 0.88096 0.90933 0.81559 0.16540 0.11045 0.17197 1.17449 0.81413 0.78861 0.24144 0.85505 0.85572 0.79600 0.18229 0.11158 0.13867 1.17450 0.81432 0.78776 0.24039 0.85040 0.85585 0.80484 0.22929 0.02809 0.19122 1.17438 0.81408 0.75597 0.52080 0.86953 0.93075 0.81626 0.12607 0.07352 0.13739 1.17441 0.81415 0.75707 0.52482 0.85520 0.93914 0.81200 0.05989 0.13748 0.15275 1.17443 0.81415 0.75878 0.53780 0.87896 0.89806 0.82135 0.15168 -0.02050 0.19868 0.50728 0.21059 0.50361 0.22716 0.47265 0.16719 0.51163 0.22611 0.51010 0.22492 0.51358 0.24267 0.51337 0.24027 0.49043 0.18726 0.48661 0.17362 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 Cl O N N N N N N C C C C C C C C C C C H H H H H H H H H -0.068719 -0.229744 -0.081629 -0.288147 0.063817 -0.144889 -0.068183 -0.581003 -0.612391 0.224512 0.581757 -0.148127 -0.286658 -0.357822 0.042004 0.023340 -0.218748 -0.226922 -0.213401 0.282126 0.269228 0.360159 0.262265 0.264981 0.243747 0.246357 0.322315 0.339774 0.00000 4.20796881e+00 -1.45659223e+00 -1.38218819e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.6956 -3.7023 -3.5132 11.8509 -136.5558 -103.4501 -116.6596 13.3236 20.1256 -3.1433 -17.6673 15.4384 2.2289 13.3236 20.1256 -3.1433 157.1722 -95.6180 18.8375 -24.7750 -93.0727 -10.7548 7.0109 -19.8002 -9.0904 -1.2008 -6215.9071 -1545.5495 -540.8989 -2.3329 487.0279 -82.6644 14.0497 6.9496 -23.4832 -1140.0122 -1098.8800 -377.3066 -51.6657 97.1130 -67.5216 0 -1287.1812378 7.038E-9 1.925E-4 -13.135179,11.4780481,1.6571309,9.9057539,14.9629152,-2.3369587 C01[X(C11H9Cl1N6O1)] 4.2079688 -1.4565922 -1.3821882 @ 0.000039122 0.000056129 -0.000044764 0.000279364 -0.000188366 -0.000150428 -0.000346595 -0.000201227 0.000211849 0.000390415 -0.000301750 -0.000374625 -0.000669697 -0.000249414 0.000205136 -0.000245762 0.000112911 0.000117167 -0.000152555 0.000213199 0.000135382 -0.000045061 0.000161399 -0.000065166 -0.000022973 0.000111104 0.000153802 0.000271937 0.000017157 -0.000296109 0.000015320 0.000089245 -0.000011843 0.000541412 0.000666637 0.000110470 -0.000053914 -0.000202255 0.000065005 -0.000017316 -0.000006660 -0.000043415 -0.000503880 -0.000005769 0.000084740 0.000525320 -0.000226010 -0.000050942 -0.000001121 0.000074756 -0.000018100 -0.000015003 0.000007820 -0.000023554 0.000011970 0.000003800 -0.000001463 -0.000003403 0.000001337 -0.000065299 0.000036821 0.000009105 -0.000023851 -0.000009666 -0.000026320 0.000048261 0.000009922 -0.000002750 0.000006698 0.000010205 -0.000015259 -0.000003328 0.000001966 -0.000005834 0.000016781 -0.000003815 -0.000024279 -0.000009300 -0.000034290 -0.000050739 0.000024191 -0.000008724 -0.000017967 0.000002703 267.6102999999998 AuxInfo=1/0/N:18,19,14,17,9,11,13,12,10,15,16,1,8,6,7,5,4,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,16.2,19.1/rA:28ClO1NNN2N2N2NCC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;;;;s3;s3s6;s9;s5s10;s1s11;s11;s2s7s12;s6s7s8;s13;s14;s17s18;s9;s9;s4;s14;s17;s18;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000232293 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H9ClN6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.6102999999998 0 1 AuxInfo=1/0/N:18,19,14,17,9,11,13,12,10,15,16,1,8,6,7,5,4,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,16.2,19.1/rA:28ClO1NNN2N2N2NCC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;;;;s3;s3s6;s9;s5s10;s1s11;s11;s2s7s12;s6s7s8;s13;s14;s17s18;s9;s9;s4;s14;s17;s18;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14887.inp" -scrdir="/scratch/" chk=000232293-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 000232293 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 35 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000783 0.000212 0.069265 0.032737 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.349249e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1463.0763165405 216 504 216 71 71 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 28 28 28 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 0 267.6102999999998 AuxInfo=1/0/N:18,19,14,17,9,11,13,12,10,15,16,1,8,6,7,5,4,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,16.2,19.1/rA:28ClO1NNN2N2N2NCC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;;;;s3;s3s6;s9;s5s10;s1s11;s11;s2s7s12;s6s7s8;s13;s14;s17s18;s9;s9;s4;s14;s17;s18;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.656460 0.000000 3.655192 4.688224 0.000000 3.365193 4.348339 1.409381 0.000000 4.617338 3.082591 2.300780 1.356018 0.000000 5.987074 4.253298 2.438304 3.540119 3.606301 0.000000 7.643464 2.359244 4.100414 4.510966 3.749263 2.498746 0.000000 8.313077 4.687324 4.755663 5.715856 5.427243 2.336565 2.328085 0.000000 3.164739 6.132042 1.471723 2.558310 3.707250 3.113582 5.273944 5.390121 0.000000 5.012712 3.705266 1.388399 2.235442 2.316153 1.336079 2.734337 3.494462 2.578307 0.000000 2.823113 6.894107 2.500153 3.289649 4.432620 3.987817 6.094177 6.145152 1.523253 3.520364 0.000000 5.450931 2.430731 2.257563 2.162279 1.364097 2.501832 2.422032 4.090340 3.706056 1.450694 4.540678 0.000000 1.847007 7.575940 3.360943 3.633236 4.836886 5.241528 7.138091 7.447299 2.580784 4.548868 1.413696 5.291951 0.000000 4.128737 7.303822 3.377137 4.347952 5.280873 4.048018 6.190047 5.860995 2.549286 3.974548 1.419367 5.104440 2.415999 0.000000 6.932186 1.265726 3.663493 3.636231 2.599605 2.987583 1.410210 3.644290 5.050701 2.528008 5.860026 1.492888 6.686862 6.211213 0.000000 7.223632 3.580062 3.608090 4.421205 4.056180 1.417025 1.351023 1.374495 4.495459 2.256979 5.320614 2.715858 6.522803 5.279274 2.412711 0.000000 2.789322 8.535149 4.621115 4.839475 5.926106 6.286533 8.116360 8.357163 3.885074 5.682879 2.479898 6.375560 1.405558 2.829717 7.691779 7.506463 0.000000 4.639479 8.286871 4.625677 5.397587 6.293019 5.311543 7.279831 6.955050 3.855156 5.221462 2.465700 6.213000 2.792860 1.411179 7.271410 6.434291 2.450413 0.000000 4.110332 8.857709 5.135876 5.604167 6.575800 6.307278 8.172755 8.131447 4.376609 5.959968 2.853497 6.776239 2.422362 2.446819 7.949277 7.459654 1.414038 1.413665 0.000000 2.780501 6.688517 2.104588 2.790818 4.053053 3.964322 6.018958 6.223931 1.103923 3.330992 2.183464 4.285701 2.785837 3.401952 5.683733 5.310510 4.161503 4.596291 4.898057 0.000000 4.209448 6.329495 2.046082 3.373320 4.327047 2.672253 5.077010 4.751912 1.103889 2.633531 2.168045 3.993569 3.448059 2.662570 5.145635 4.081252 4.626761 4.059299 4.860653 1.793789 0.000000 2.554065 5.194436 2.134386 1.023022 2.113771 4.469736 5.522743 6.698428 2.820826 3.205207 3.293002 3.148252 3.233374 4.519594 4.594367 5.423175 4.402440 5.423992 5.377005 2.789525 3.817119 0.000000 4.989790 7.062243 3.431128 4.620008 5.407017 3.412415 5.637898 4.980689 2.727185 3.688815 2.167560 4.955640 3.408525 1.095968 5.893216 4.585585 3.925601 2.180854 3.442392 3.690863 2.413697 5.002734 0.000000 2.897490 9.191612 5.419739 5.414061 6.483736 7.256027 8.981801 9.367605 4.755774 6.545245 3.463313 7.101102 2.175372 3.922973 8.440660 8.457378 1.093355 3.447468 2.188421 4.870212 5.581224 4.808806 5.018807 0.000000 5.733811 8.788768 5.437611 6.291791 7.081247 5.717951 7.612968 7.054396 4.723008 5.833935 3.452783 6.851036 3.887234 2.174300 7.761072 6.717509 3.442172 1.094390 2.178881 5.531746 4.743808 6.408627 2.510291 4.354494 0.000000 4.960840 9.729828 6.198654 6.604392 7.524110 7.300256 9.084646 9.020808 5.471302 6.980837 3.948180 7.743240 3.414840 3.441822 8.865993 8.396181 2.171611 2.183611 1.094693 5.973054 5.934477 6.336226 4.351936 2.514599 2.518151 0.000000 8.296438 5.596193 4.884525 6.019733 5.947092 2.482412 3.253086 1.016259 5.241129 3.795387 5.944899 4.675923 7.313575 5.537643 4.478273 2.075719 8.191565 6.625546 7.881009 6.072893 4.446599 6.950470 4.559335 9.241096 6.657289 8.761098 0.000000 9.224963 4.747992 5.633708 6.479270 6.024537 3.269391 2.494639 1.016911 6.364164 4.309921 7.110833 4.661196 8.386302 6.806500 3.903953 2.060558 9.271672 7.846262 9.021504 7.186945 5.757609 7.483246 5.929421 10.269718 7.892109 9.879088 1.778170 0.000000 C11H9ClN6O 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 0 267.6102999999998 AuxInfo=1/0/N:18,19,14,17,9,11,13,12,10,15,16,1,8,6,7,5,4,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,16.2,19.1/rA:28ClO1NNN2N2N2NCC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;;;;s3;s3s6;s9;s5s10;s1s11;s11;s2s7s12;s6s7s8;s13;s14;s17s18;s9;s9;s4;s14;s17;s18;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6213433 0.2040345 0.1705472 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= 9316 NPrTT= 48011 LenC2= 8155 LenP2D= 26615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.29D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 208 208 208 209 209 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1286.75250152502 -1282.96801995688 3.784481568137 -1284.68449805724 -1.716478100363 -1286.82019337680 -2.135695319559 -1287.03767443951 -0.217481062705 -1287.14218656890 -0.104512129398 -1287.17708649873 -0.034899929828 -1287.18056381754 -0.003477318808 -1287.18113996399 -0.000576146450 -1287.18124006260 -0.000100098612 -1287.18125225830 -0.000012195695 -1287.18120097805 0.000051280243 -1287.18120023629 0.000000741759 -1287.18120133614 -0.000001099844 -1287.18120144562 -0.000000109481 -1287.18120152648 -0.000000080855 -1287.18120152841 -0.000000001930 -1287.18120152869 -0.000000000287 -1287.18120152872 -0.000000000032 -1287.18120152873 -0.000000000007 -1287.18120153 20 1.282177285416e+03 -5.946641902498e+03 1.914207099013e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905332. IVT= 161518 IEndB= 161518 NGot= 939524096 MDV= 664727813 LenX= 664727813 LenY= 664680716 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= 23436 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279752375. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.18D-14 1.15D-09 XBig12= 6.18D+02 1.40D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.18D-14 1.15D-09 XBig12= 2.52D+02 2.81D+00. 84 vectors produced by pass 2 Test12= 1.18D-14 1.15D-09 XBig12= 1.43D+00 1.51D-01. 84 vectors produced by pass 3 Test12= 1.18D-14 1.15D-09 XBig12= 1.89D-03 3.98D-03. 77 vectors produced by pass 4 Test12= 1.18D-14 1.15D-09 XBig12= 4.85D-07 6.70D-05. 18 vectors produced by pass 5 Test12= 1.18D-14 1.15D-09 XBig12= 4.60D-11 7.49D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.15D-09 XBig12= 1.05D-14 3.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 434 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.834 18.144 197.903 -2.996 -6.913 107.898 432.453 72.022 472.694 14.018 -40.050 215.745 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1921.800S 2017-12-20T10:11:24.000+01:00 -100.74904 -18.71058 -14.13583 -14.12336 -14.08375 -14.01625 -14.00153 -13.96800 -10.00718 -10.00605 -10.00385 -9.99561 -9.98455 -9.97014 -9.95683 -9.95556 -9.95184 -9.95104 -9.94715 -9.22797 -7.05320 -7.04053 -7.03976 -1.05773 -0.92493 -0.90981 -0.89032 -0.84990 -0.83461 -0.79968 -0.78917 -0.77577 -0.75429 -0.70937 -0.69085 -0.63897 -0.61571 -0.59575 -0.58217 -0.55671 -0.54494 -0.52812 -0.50400 -0.48397 -0.47616 -0.47209 -0.46230 -0.44458 -0.43877 -0.43015 -0.42017 -0.41824 -0.40210 -0.38413 -0.38032 -0.36194 -0.35149 -0.33270 -0.33066 -0.32992 -0.31548 -0.30643 -0.29902 -0.27757 -0.27030 -0.26116 -0.25623 -0.20782 -0.19569 -0.19255 -0.17627 -0.10564 -0.08730 -0.08163 -0.06223 -0.02582 -0.01245 0.01550 0.03823 0.06231 0.06653 0.07539 0.07802 0.09001 0.10123 0.10343 0.10537 0.11153 0.11735 0.12254 0.13919 0.15131 0.16473 0.17304 0.18662 0.18890 0.19622 0.21243 0.22051 0.22877 0.22960 0.23703 0.25133 0.25838 0.26573 0.27672 0.28126 0.28879 0.29590 0.30324 0.30993 0.31383 0.32479 0.33084 0.33258 0.34120 0.34449 0.34981 0.35589 0.36055 0.36532 0.37026 0.38056 0.38926 0.39324 0.40549 0.42246 0.43334 0.44159 0.44507 0.45224 0.45747 0.47253 0.47885 0.49753 0.49914 0.51023 0.53090 0.53513 0.54749 0.55087 0.55620 0.57529 0.57716 0.59035 0.60452 0.62284 0.63267 0.64797 0.65354 0.65923 0.67111 0.68533 0.70125 0.71608 0.71830 0.74314 0.75562 0.78883 0.79654 0.82067 0.82796 0.84239 0.86164 0.86642 0.88544 0.89413 0.91237 0.92981 0.93623 0.95585 0.97091 0.97598 1.01498 1.02895 1.05395 1.06927 1.08582 1.11021 1.14130 1.14969 1.16457 1.18301 1.21389 1.25888 1.30887 1.34028 1.40030 1.41556 1.43242 1.47237 1.52510 1.74513 5.85502 5.87159 5.92754 8.81186 22.24435 22.32760 22.44886 22.48068 22.52594 22.54316 22.56729 22.61801 22.62616 22.65047 22.73637 31.32366 31.45259 31.45932 31.48494 31.54338 31.55693 41.59530 217.71824 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 Cl O N N N N N N C C C C C C C C C C C H H H H H H H H H -0.068683 -0.229731 -0.081809 -0.288087 0.063803 -0.145006 -0.068208 -0.581035 -0.612599 0.224863 0.581900 -0.148148 -0.286641 -0.357882 0.041937 0.023426 -0.218652 -0.226988 -0.213400 0.282209 0.269203 0.360159 0.262200 0.264954 0.243773 0.246345 0.322325 0.339773 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 19 Cl O N N N N N N C C C C C C C C C C C -0.068683 -0.229731 -0.081809 0.072072 0.063803 -0.145006 -0.068208 0.081062 -0.061187 0.224863 0.581900 -0.148148 -0.286641 -0.095682 0.041937 0.023426 0.046302 0.016785 0.032945 0.00000 -3.96175318e+00 2.06786135e+00 -1.32896641e+00 2.28834298e+02 1.81443790e+01 1.97903089e+02 -2.99624425e+00 -6.91289646e+00 1.07897904e+02 -8.7520 0.0002 0.0009 0.0024 1.7614 5.3531 20.2046 24.2209 53.1970 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 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 19.8588 24.0223 53.1645 90.3915 117.0763 122.3774 152.6402 184.2120 224.7176 257.6819 267.0008 306.2069 322.5738 345.4354 364.8178 376.7142 414.1330 435.5587 462.1471 471.4579 484.4674 521.7019 566.2372 573.5350 597.7632 629.2525 642.3691 658.2545 670.0612 685.1836 717.6855 743.5100 770.3829 785.7625 807.2325 816.4161 877.2411 924.6220 950.9113 958.6753 990.8620 996.5053 1009.6353 1026.9022 1036.3376 1097.4184 1132.4479 1148.8590 1177.5129 1187.7244 1209.0678 1240.3657 1272.0974 1303.0704 1340.0099 1352.1763 1362.8581 1378.6761 1395.0918 1428.9192 1443.2947 1454.9031 1468.5787 1495.6939 1565.5486 1575.5227 1595.7624 1607.6913 1620.1002 3022.6225 3085.7680 3138.7061 3151.3898 3168.2572 3181.5231 3535.2316 3553.0900 3715.8351 6.7653 7.6654 7.5041 8.2183 6.4336 9.0845 6.3133 8.1216 6.8860 7.0132 4.6325 5.2081 5.8094 4.2308 2.8186 2.1804 3.6249 3.4455 8.2152 1.1999 4.5971 5.8708 1.0966 4.2805 4.1376 4.6543 5.3301 5.9539 7.3387 5.7725 11.1067 2.7391 1.5850 11.7320 6.7404 4.1889 1.4552 2.0178 8.5633 1.4118 3.1463 1.3531 6.8098 4.6896 2.1670 2.4913 1.9958 2.6487 1.0715 3.6842 2.5785 6.0166 1.6705 1.4635 3.3429 1.5203 3.1482 5.6535 5.2647 2.1378 1.7281 1.9846 1.9136 3.0835 4.8189 6.0025 2.5838 7.2494 3.8362 1.0594 1.1044 1.0887 1.0899 1.0950 1.0999 1.0857 1.0443 1.1060 0.0016 0.0026 0.0125 0.0396 0.0520 0.0802 0.0867 0.1624 0.2049 0.2744 0.1946 0.2877 0.3562 0.2974 0.2210 0.1823 0.3663 0.3851 1.0338 0.1571 0.6357 0.9414 0.2071 0.8296 0.8711 1.0858 1.2959 1.5200 1.9413 1.5967 3.3706 0.8921 0.5542 4.2678 2.5878 1.6450 0.6598 1.0164 4.5622 0.7645 1.8200 0.7917 4.0899 2.9137 1.3712 1.7677 1.5080 2.0598 0.8753 3.0621 2.2208 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