Gaussian 09 GINC-KIMIK2034 CBGUSER 000293763 EM64L-G09RevD.01 23-Apr-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 273.05719999999985 0 1 AuxInfo=1/0/N:9,10,18,17,15,16,14,11,13,12,8,2,1,7,6,5,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.2/rA:31ClClNN2N2NNCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s3s4;s8;s8;s3;s3s5s6;s4s5s7;s1s11;s11;s2s15;s14;s16s17;s9;s9;s9;s10;s10;s10;s15;s6;s6;s17;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10878.inp" -scrdir="/scratch/" chk=000293763.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 000293763 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 35 35 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 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 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 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 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 14 15 15 16 17 17 18 14 16 8 11 12 8 13 12 13 12 26 27 13 30 31 9 10 19 20 21 22 23 24 14 15 17 16 25 18 18 28 29 1.716 1.7209 1.56 1.4376 1.4072 1.4635 1.3219 1.3389 1.428 1.4108 1.0191 1.012 1.4029 1.0114 1.0112 1.5334 1.5344 1.1017 1.0967 1.0928 1.0972 1.0994 1.0935 1.4114 1.4049 1.3973 1.3958 1.0936 1.3984 1.3967 1.0924 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 8 8 11 8 12 12 12 26 13 13 30 3 3 3 4 4 9 8 8 8 19 19 20 8 8 8 22 22 23 3 3 14 3 3 5 4 4 5 1 1 11 11 11 16 2 2 15 14 14 18 16 16 17 3 3 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 11 12 12 13 13 26 27 27 30 31 31 4 9 10 9 10 10 19 20 21 20 21 21 22 23 24 23 24 24 14 15 15 5 6 6 5 7 7 11 17 17 16 25 25 15 18 18 18 28 28 17 29 29 119.0296 119.9575 120.9676 121.8827 116.7981 114.8259 117.6725 113.061 116.5967 116.7472 115.0932 111.6264 108.2679 107.1506 108.4983 109.2852 112.0399 109.3402 111.8558 112.8613 105.9847 107.6072 108.8779 111.7998 109.8016 112.5885 106.5449 107.8478 108.0045 120.8565 120.1452 118.9983 123.2531 118.9244 117.712 125.702 120.1127 114.1635 119.8019 118.8968 121.2965 118.8605 120.1702 120.9684 118.7988 118.9019 122.2992 119.6519 120.1064 120.2417 118.8639 120.5968 120.5389 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 D70 D71 D72 D73 11 11 11 12 12 12 8 8 12 12 8 8 11 11 13 13 13 8 8 13 13 12 12 26 26 27 27 30 30 31 31 3 3 3 4 4 4 10 10 10 3 3 3 4 4 4 9 9 9 3 3 15 15 3 3 14 14 1 1 11 11 11 11 25 25 2 2 15 15 14 14 28 28 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 8 8 8 8 8 8 11 11 11 11 12 12 12 12 8 8 8 13 13 12 12 13 13 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 4 9 10 4 9 10 14 15 14 15 5 6 5 6 3 9 10 5 7 3 6 4 7 3 5 3 5 4 5 4 5 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 17 1 17 16 25 16 25 18 28 18 28 2 18 2 18 17 29 17 29 16 29 16 29 -174.624 -55.2646 65.7615 7.7988 127.1582 -111.8158 -97.3464 82.6658 80.2055 -99.7822 -4.3076 179.6059 178.163 2.0765 -3.5423 -122.7652 114.8038 -4.6232 173.5744 -3.7472 172.3837 8.7341 -169.5571 -175.8573 7.8392 -38.9765 144.7199 20.1127 -161.4915 161.69 -19.9142 -172.4163 -55.3364 67.8552 -51.1044 65.9754 -170.8329 69.6369 -173.2833 -50.0916 59.9511 177.9843 -61.6443 -61.1544 56.8788 177.2501 178.5612 -63.4056 56.9657 -2.7428 178.0643 177.2451 -1.9479 -178.1479 2.215 1.8641 -177.773 -178.4301 1.5779 0.77 -179.222 179.4638 -0.6706 -0.9021 178.9635 179.3545 -0.408 -0.5109 179.7265 0.4608 -179.7765 -179.5473 0.2154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 186 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 31 31 31 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= 10153 NPrTT= 50501 LenC2= 9097 LenP2D= 29463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.34D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00317 0.00349 0.00467 0.00713 0.01458 0.01550 0.01633 0.01643 0.01753 0.01880 0.01968 0.02040 0.02100 0.02118 0.02126 0.02129 0.02136 0.02239 0.03053 0.04161 0.04733 0.05412 0.05435 0.05788 0.05900 0.06325 0.07244 0.08101 0.14213 0.15270 0.15572 0.15971 0.15998 0.16000 0.16010 0.16011 0.16033 0.16048 0.16062 0.16133 0.16189 0.16407 0.18595 0.20526 0.22177 0.23348 0.23929 0.24851 0.25030 0.25171 0.25327 0.25979 0.27113 0.27821 0.28170 0.29551 0.30218 0.33002 0.33540 0.33673 0.33796 0.34087 0.34164 0.34422 0.34537 0.34604 0.34717 0.35010 0.36138 0.39954 0.41029 0.41640 0.42007 0.44097 0.44589 0.44995 0.45596 0.45648 0.45771 0.45981 0.46467 0.47688 0.48643 0.49345 0.58073 0.59567 RFO step: Lambda=-4.63973248D-08. 1 2 0.00068812 0.00000022 0.00000018 0.00000012 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 A53 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 D69 D70 D71 D72 D73 3.42593 3.44404 2.94150 2.69675 2.63654 2.77236 2.50678 2.52241 2.67169 2.60631 1.92146 1.92017 2.61368 1.91931 1.91865 2.93654 2.91065 2.08577 2.08743 2.08942 2.08385 2.08274 2.08601 2.69159 2.68943 2.66143 2.65575 2.06540 2.66188 2.67078 2.06665 2.06586 2.12799 2.03606 2.11842 2.04792 2.01033 2.03853 2.13624 2.10783 2.07990 2.07469 2.12521 1.92491 1.89073 1.90295 1.91270 1.88982 1.94291 1.89912 1.92621 1.95033 1.88771 1.89089 1.90817 1.92402 1.87762 1.96115 1.88418 1.91601 1.89874 2.13029 2.09972 2.05316 2.15813 2.05970 2.06532 2.21867 2.09203 1.97230 2.09031 2.06762 2.12524 2.09635 2.07516 2.11165 2.07486 2.07915 2.12915 2.09518 2.09271 2.09525 2.06718 2.11121 2.10480 2.59829 -1.59159 0.52542 -0.58330 1.51001 -2.65617 -1.81623 1.31901 1.36723 -1.78071 0.25806 -2.89079 -2.92330 0.21104 0.52620 -1.55379 2.60707 -0.15426 3.00977 0.14842 -2.98590 -0.22263 2.89783 -3.03990 0.09483 0.13831 -3.01014 -0.01835 -3.14051 3.03650 -0.08566 -3.06303 -0.99430 1.13295 -0.96210 1.10663 -3.04930 1.12800 -3.08646 -0.95921 1.03206 3.08251 -1.11120 -1.06261 0.98784 3.07731 3.11696 -1.11577 0.97370 -0.00692 3.12960 3.14086 -0.00580 -3.12092 0.02811 0.01460 -3.11955 3.13058 -0.00124 -0.00600 -3.13783 3.13812 -0.01207 -0.01107 3.12193 3.13304 -0.00900 0.00005 3.14120 0.00889 -3.13226 3.14070 -0.00045 -0.00001 0.00000 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0.00001 0.00002 0.00008 -0.00010 -0.00002 0.00019 0.00002 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00006 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00006 -0.00004 -0.00002 -0.00001 -0.00005 -0.00007 0.00011 -0.00004 0.00014 -0.00008 -0.00002 -0.00001 0.00002 0.00003 -0.00005 -0.00005 0.00006 0.00000 -0.00010 -0.00003 0.00008 0.00004 0.00001 -0.00009 -0.00003 0.00005 0.00003 0.00000 0.00006 0.00003 -0.00001 -0.00002 0.00003 -0.00009 0.00006 -0.00004 0.00012 -0.00008 0.00005 -0.00004 -0.00001 0.00003 -0.00002 -0.00001 -0.00004 0.00004 0.00000 0.00003 0.00003 -0.00006 -0.00003 0.00008 -0.00006 -0.00002 -0.00007 0.00003 -0.00021 -0.00027 -0.00016 -0.00099 -0.00101 -0.00078 -0.00081 0.00015 0.00014 -0.00005 -0.00005 0.00015 0.00016 0.00015 0.00001 0.00005 0.00000 0.00001 -0.00008 -0.00011 0.00007 0.00006 0.00018 0.00017 -0.00038 -0.00035 0.00022 0.00025 -0.00006 -0.00003 -0.00010 -0.00009 -0.00005 -0.00012 -0.00015 -0.00011 -0.00018 -0.00004 -0.00008 0.00000 -0.00001 -0.00005 0.00003 0.00005 0.00001 0.00009 -0.00008 -0.00004 -0.00005 -0.00001 0.00007 0.00012 0.00005 0.00009 0.00002 0.00003 -0.00002 -0.00001 -0.00002 -0.00005 -0.00006 -0.00010 -0.00002 0.00001 0.00001 0.00004 0.00002 -0.00001 0.00001 -0.00002 3.42594 3.44408 2.94138 2.69675 2.63656 2.77244 2.50668 2.52239 2.67188 2.60633 1.92147 1.92017 2.61365 1.91931 1.91865 2.93660 2.91061 2.08575 2.08741 2.08941 2.08385 2.08272 2.08600 2.69159 2.68942 2.66142 2.65574 2.06540 2.66186 2.67079 2.06666 2.06586 2.12805 2.03601 2.11840 2.04791 2.01029 2.03846 2.13635 2.10779 2.08005 2.07461 2.12519 1.92491 1.89075 1.90298 1.91265 1.88977 1.94297 1.89912 1.92612 1.95031 1.88779 1.89093 1.90818 1.92393 1.87759 1.96119 1.88421 1.91601 1.89880 2.13033 2.09971 2.05314 2.15817 2.05961 2.06538 2.21863 2.09215 1.97222 2.09037 2.06757 2.12523 2.09638 2.07514 2.11164 2.07482 2.07919 2.12914 2.09521 2.09274 2.09519 2.06715 2.11129 2.10474 2.59827 -1.59166 0.52545 -0.58351 1.50974 -2.65634 -1.81722 1.31800 1.36645 -1.78152 0.25820 -2.89065 -2.92334 0.21098 0.52636 -1.55363 2.60722 -0.15425 3.00982 0.14842 -2.98589 -0.22271 2.89772 -3.03983 0.09489 0.13849 -3.00997 -0.01873 -3.14086 3.03672 -0.08540 -3.06310 -0.99433 1.13285 -0.96219 1.10658 -3.04943 1.12785 -3.08657 -0.95939 1.03203 3.08244 -1.11120 -1.06262 0.98779 3.07734 3.11701 -1.11576 0.97379 -0.00700 3.12957 3.14081 -0.00581 -3.12085 0.02823 0.01465 -3.11946 3.13060 -0.00122 -0.00603 -3.13784 3.13810 -0.01211 -0.01114 3.12183 3.13302 -0.00899 0.00007 3.14124 0.00891 -3.13227 3.14071 -0.00047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000012 0.003751 0.000688 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.318168e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 14 15 15 16 17 17 18 14 16 8 11 12 8 13 12 13 12 26 27 13 30 31 9 10 19 20 21 22 23 24 14 15 17 16 25 18 18 28 29 1.8129 1.8225 1.5566 1.4271 1.3952 1.4671 1.3265 1.3348 1.4138 1.3792 1.0168 1.0161 1.3831 1.0157 1.0153 1.554 1.5403 1.1037 1.1046 1.1057 1.1027 1.1021 1.1039 1.4243 1.4232 1.4084 1.4054 1.093 1.4086 1.4133 1.0936 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A53 8 8 11 8 12 12 12 26 13 13 30 3 3 3 4 4 9 8 8 8 19 19 20 8 8 8 22 22 23 3 3 14 3 3 5 4 4 5 1 1 11 11 11 16 2 2 15 14 14 18 16 16 17 3 3 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 11 12 12 13 13 26 27 27 30 31 31 4 9 10 9 10 10 19 20 21 20 21 21 22 23 24 23 24 24 14 15 15 5 6 6 5 7 7 11 17 17 16 25 25 15 18 18 18 28 28 17 29 29 121.9251 116.6575 121.3767 117.337 115.1837 116.7993 122.3975 120.7696 119.1697 118.8711 121.7653 110.2894 108.3307 109.0311 109.5898 108.2788 111.3207 108.8115 110.3639 111.7459 108.1578 108.3402 109.3298 110.2384 107.5796 112.3654 107.9557 109.7796 108.7899 122.0567 120.3049 117.6374 123.652 118.0124 118.3343 127.1202 119.8644 113.0045 119.7661 118.4657 121.7675 120.1122 118.898 120.9884 118.8806 119.1265 121.9911 120.0451 119.9034 120.0491 118.4405 120.9634 120.596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D68 D69 D70 D71 D72 11 11 11 12 12 12 8 8 12 12 8 8 11 11 13 13 13 8 8 13 13 12 12 26 26 27 27 30 30 31 31 3 3 3 4 4 4 10 10 10 3 3 3 4 4 4 9 9 9 3 3 15 15 3 3 14 14 1 1 11 11 11 11 25 25 2 2 15 15 14 14 28 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 8 8 8 8 8 8 11 11 11 11 12 12 12 12 8 8 8 13 13 12 12 13 13 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 4 9 10 4 9 10 14 15 14 15 5 6 5 6 3 9 10 5 7 3 6 4 7 3 5 3 5 4 5 4 5 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 17 1 17 16 25 16 25 18 28 18 28 2 18 2 18 17 29 17 29 16 29 16 148.871 -91.1912 30.1042 -33.4207 86.5171 -152.1875 -104.0625 75.5737 78.3365 -102.0274 14.7855 -165.6303 -167.4927 12.0915 30.1492 -89.0257 149.3743 -8.8383 172.4471 8.5037 -171.0792 -12.7557 166.0334 -174.1735 5.4333 7.9249 -172.4684 -1.0515 -179.9381 173.9788 -4.9078 -175.4987 -56.9692 64.9131 -55.1241 63.4054 -174.7122 64.6295 -176.841 -54.9586 59.1329 176.6151 -63.6673 -60.8829 56.5993 176.317 178.5889 -63.9289 55.7888 -0.3964 179.3132 179.9582 -0.3323 -178.8154 1.6109 0.8365 -178.7372 179.3693 -0.0713 -0.3439 -179.7845 179.8009 -0.6913 -0.6344 178.8734 179.5097 -0.5157 0.0031 179.9776 0.5092 -179.4655 179.9489 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 273.05719999999985 AuxInfo=1/0/N:9,10,18,17,15,16,14,11,13,12,8,2,1,7,6,5,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.2/rA:31ClClNN2N2NNCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s3s4;s8;s8;s3;s3s5s6;s4s5s7;s1s11;s11;s2s15;s14;s16s17;s9;s9;s9;s10;s10;s10;s15;s6;s6;s17;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.199376 0.000000 3.013055 5.148855 0.000000 4.777624 7.110045 2.501597 0.000000 4.384244 7.182000 2.416454 2.447438 0.000000 3.560450 5.897231 2.427142 4.219834 2.353740 0.000000 6.267624 8.828863 4.148597 2.361418 2.376409 4.713330 0.000000 3.827600 5.876250 1.559974 1.463453 2.931016 3.862358 3.721121 0.000000 4.928330 5.203058 2.506881 2.432482 4.072944 4.787468 4.586091 1.533396 0.000000 3.320475 6.490433 2.489930 2.445302 3.912508 4.676992 4.634680 1.534442 2.543950 0.000000 2.709980 3.990721 1.437600 3.828680 3.719281 2.829621 5.579981 2.583936 3.018690 3.092091 0.000000 3.419456 6.007201 1.407190 2.811045 1.338944 1.410827 3.586951 2.570226 3.643775 3.512380 2.475628 0.000000 4.978429 7.584277 2.757277 1.321925 1.428015 3.647485 1.402861 2.435732 3.486291 3.441267 4.193292 2.357130 0.000000 1.716004 4.483998 2.477884 4.753192 4.522934 3.348311 6.490690 3.502642 4.137933 3.421802 1.411360 3.279152 5.100418 0.000000 4.007095 2.687772 2.463493 4.593120 4.601983 3.595492 6.325094 3.365100 3.150597 4.096818 1.404857 3.413302 5.009651 2.426516 0.000000 4.478647 1.720934 3.731018 5.917805 5.904952 4.581877 7.707530 4.603403 4.295135 5.064733 2.411384 4.647965 6.374988 2.763090 1.395781 0.000000 2.685996 3.985830 3.762591 6.056162 5.859119 4.411502 7.854523 4.721760 5.074371 4.558745 2.448132 4.569903 6.459689 1.397321 2.818790 2.406648 0.000000 3.986008 2.691328 4.258865 6.558646 6.456915 4.947400 8.397314 5.181405 5.143597 5.277672 2.821532 5.141414 7.013848 2.415455 2.447351 1.398374 1.396719 0.000000 5.739388 6.083990 3.467976 2.603214 4.698703 5.749421 4.679681 2.164254 1.101702 2.862792 4.077931 4.508144 3.809275 5.103768 4.218757 5.290062 6.027641 6.111130 0.000000 5.507033 4.964028 2.724583 2.756924 3.989939 4.638992 4.502438 2.192276 1.096681 3.503162 3.252272 3.610346 3.513559 4.566500 3.073014 4.288069 5.465243 5.354636 1.755533 0.000000 4.800084 4.471161 2.841024 3.401022 4.843896 5.125532 5.620736 2.201736 1.092831 2.760291 2.811998 4.162462 4.440455 3.776657 2.720450 3.604146 4.467113 4.397268 1.770990 1.781161 0.000000 2.852311 7.165321 2.740102 2.733106 3.701083 4.487826 4.535436 2.192903 3.505702 1.097203 3.438219 3.409099 3.401382 3.494050 4.664459 5.615145 4.714409 5.658555 3.855822 4.355561 3.786178 0.000000 4.324863 7.228848 3.460629 2.670153 4.609393 5.679189 4.810216 2.169375 2.817021 1.099410 4.110885 4.429388 3.832972 4.470062 4.974054 5.920553 5.522409 6.175317 2.696280 3.843072 3.097689 1.760559 0.000000 3.021232 5.891904 2.764316 3.414143 4.654491 4.934659 5.646892 2.199841 2.806291 1.093513 2.817683 3.976401 4.381843 2.880365 3.729303 4.447352 3.791226 4.493247 3.249708 3.793551 2.577969 1.770616 1.774165 0.000000 4.879322 2.845362 2.693255 4.410944 4.514535 3.823350 5.997490 3.384942 2.861352 4.434410 2.171139 3.514904 4.796692 3.422386 1.093603 2.171420 3.912221 3.437111 3.879747 2.426089 2.632041 5.098913 5.194969 4.260448 0.000000 4.249790 6.797305 3.315358 4.725491 2.479221 1.019072 4.726145 4.626419 5.621017 5.438607 3.844295 2.058213 3.898552 4.279611 4.585853 5.546954 5.315040 5.884519 6.522402 5.418221 6.054978 5.126185 6.395073 5.797704 4.736183 0.000000 2.961293 5.604038 2.676710 4.805457 3.195341 1.012006 5.566003 4.196183 5.111738 4.760278 2.611606 2.083445 4.410926 2.734588 3.441778 4.182051 3.650225 4.294749 6.124339 5.088575 5.255304 4.529825 5.829863 4.815806 3.935646 1.694288 0.000000 2.830115 4.854565 4.638741 6.849589 6.603634 5.118436 8.617412 5.547287 6.010978 5.153335 3.435207 5.354087 7.235726 2.162674 3.911150 3.402406 1.092393 2.163573 6.911184 6.483563 5.393476 5.158954 6.078785 4.335548 5.004565 5.935921 4.255691 0.000000 4.851407 2.842676 5.349723 7.629954 7.533922 5.930481 9.486840 6.235488 6.111428 6.259353 3.912471 6.211440 8.104281 3.409116 3.431810 2.167699 2.165596 1.091034 7.036969 6.312258 5.285571 6.642037 7.111746 5.401598 4.332236 6.830053 5.223016 2.501287 0.000000 6.785245 9.410392 4.752436 2.555023 3.271838 5.614210 1.011420 4.015006 4.784807 4.751000 6.177836 4.400299 2.064335 7.062296 6.925657 8.300654 8.424966 8.982273 4.647328 4.815096 5.839700 4.691025 4.693223 5.815833 6.592180 5.683020 6.416868 9.168290 10.067962 0.000000 6.547117 9.400484 4.669903 3.231097 2.503285 4.743514 1.011201 4.494307 5.466121 5.347842 6.079070 3.834227 2.065774 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0.000000 4.491270 7.884606 2.718135 1.326528 1.413799 3.590627 1.383100 2.387334 3.196711 3.611620 4.114632 2.320898 0.000000 1.812922 4.611885 2.494560 4.529016 4.441705 3.396223 6.079523 3.607578 4.677662 3.517491 1.424326 3.280187 4.842022 0.000000 4.116073 2.787601 2.472166 4.716645 4.676401 3.545124 6.523852 3.355186 3.558101 3.579814 1.423184 3.432899 5.143700 2.436140 0.000000 4.602067 1.822510 3.755518 6.004176 5.970105 4.561744 7.841588 4.636973 4.869997 4.553554 2.450993 4.677054 6.467555 2.789396 1.405363 0.000000 2.775630 4.104826 3.786542 5.872682 5.798612 4.455726 7.487802 4.838055 5.749044 4.524648 2.474752 4.577948 6.242923 1.408368 2.826695 2.424433 0.000000 4.100861 2.793714 4.292835 6.517352 6.467406 4.967440 8.285367 5.273240 5.839663 4.977711 2.865898 5.168158 6.958688 2.444208 2.461048 1.408608 1.413318 0.000000 6.171571 6.591306 3.479943 2.668120 4.231222 5.369039 4.489249 2.176955 1.103741 2.822406 4.378127 4.191172 3.563708 5.569533 4.543310 5.786970 6.633142 6.735955 0.000000 5.793821 6.115483 2.735355 2.758115 3.106594 3.976692 4.093750 2.197630 1.104618 3.512864 3.766114 3.000506 3.025300 5.104139 3.911033 5.280410 6.223279 6.308623 1.788385 0.000000 5.636515 4.826257 2.822958 3.438205 4.332959 4.627799 5.409200 2.215944 1.105676 2.791044 3.242108 3.759272 4.184120 4.565962 2.971753 4.156164 5.420986 5.261613 1.791304 1.803121 0.000000 3.161811 6.325245 2.752271 2.698440 4.338096 4.937965 4.770044 2.182536 3.513451 1.102724 3.009715 3.870664 3.730443 3.169868 3.971410 4.804629 4.190877 4.921715 3.825434 4.354142 3.806741 0.000000 4.876336 6.687743 3.467516 2.622436 4.826405 5.811069 4.871228 2.147679 2.794109 1.102141 3.988612 4.583026 3.936874 4.606232 4.551512 5.509863 5.573004 5.980035 2.610664 3.805023 3.136798 1.783272 0.000000 4.203645 4.965024 2.822244 3.417507 4.917105 5.134189 5.734005 2.210164 2.802317 1.103871 2.713841 4.195520 4.512172 3.349234 2.998396 3.776072 4.080294 4.271567 3.174300 3.810032 2.583627 1.805098 1.793597 0.000000 4.979425 2.923580 2.685765 4.673528 4.643453 3.734448 6.451323 3.299885 3.017805 3.772188 2.173338 3.532320 5.089469 3.427075 1.092960 2.179742 3.919543 3.451259 3.996726 3.245517 2.284572 4.410455 4.596211 3.226297 0.000000 4.368740 6.824926 3.283251 4.715257 2.487496 1.016791 4.677294 4.556697 5.105532 5.752148 3.801898 2.049537 3.876044 4.279394 4.540979 5.511943 5.305057 5.864847 6.066177 4.584023 5.476861 5.757990 6.624141 6.086518 4.677187 0.000000 3.780235 5.109635 2.609710 4.804020 3.264046 1.016110 5.561770 4.119151 4.623268 5.050954 2.492219 2.106276 4.422939 3.025441 2.973715 3.789852 3.838787 4.181570 5.701513 4.352219 4.658641 5.120848 6.053471 5.084209 3.279820 1.767330 0.000000 2.890724 4.970976 4.664011 6.588698 6.508563 5.186911 8.089317 5.685604 6.720955 5.259528 3.459746 5.359456 6.927564 2.171463 3.920281 3.420759 1.093627 2.177480 7.566681 7.212506 6.449387 4.740901 6.267077 4.885033 5.013119 5.939197 4.611944 0.000000 4.958466 2.932171 5.385971 7.588869 7.544838 5.954916 9.369262 6.334425 6.855043 5.941683 3.959083 6.239582 8.047973 3.438182 3.450884 2.182615 2.182974 1.093208 7.723084 7.339437 6.206277 5.858262 6.900621 5.166026 4.353903 6.809929 5.113012 2.517371 0.000000 5.967609 9.837569 4.710239 2.552379 3.270521 5.560024 1.015653 4.002747 4.659884 4.861204 6.066618 4.368641 2.076983 6.651751 7.118035 8.425508 8.048056 8.858340 4.566095 4.546881 5.745010 4.874952 4.766591 5.911650 7.037430 5.664276 6.447971 8.623210 9.934560 0.000000 5.797838 9.758193 4.606026 3.250960 2.462352 4.642823 1.015306 4.459871 5.107674 5.615191 5.949890 3.763801 2.073617 6.508607 7.023600 8.325634 7.906542 8.737012 5.339417 4.693065 6.131075 5.585236 5.829162 6.562961 6.962872 4.461858 5.632692 8.470475 9.813464 1.774296 0.000000 0.5697210 0.2302120 0.2012403 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= 216 216 216 216 216 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10153 NPrTT= 50501 LenC2= 9089 LenP2D= 29314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.81D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 213 213 213 213 214 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1619.35824779388 -1619.34401617487 0.014231619004 -1619.59069027129 -0.246674096421 -1617.21871976587 2.371970505426 -1619.47420663424 -2.255486868379 -1619.72633571273 -0.252129078485 -1619.74512890164 -0.018793188913 -1619.74913432357 -0.004005421926 -1619.75029976650 -0.001165442933 -1619.75036264291 -0.000062876402 -1619.75036861886 -0.000005975958 -1619.75048264669 -0.000114027826 -1619.75048270812 -0.000000061433 -1619.75048282587 -0.000000117750 -1619.75048308528 -0.000000259410 -1619.75048313097 -0.000000045685 -1619.75048313180 -0.000000000828 -1619.75048313198 -0.000000000184 -1619.75048313200 -0.000000000024 -1619.75048313198 0.000000000024 -1619.75048313 20 1.614331370783e+03 -7.024558993879e+03 2.185967178653e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.02304014e-01 9.38386598e-01 -1.57172528e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 17 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 1 1 1 1 -0.024179002 0.043459819 0.002584435 0.027024218 -0.039004466 -0.005265274 0.000858743 0.002233973 -0.016389315 -0.006305910 -0.004156650 -0.000668254 -0.003305427 -0.005357463 -0.001086862 -0.008438811 0.001983053 0.014888386 0.010274950 0.010745138 0.003213252 -0.005551240 0.005250720 -0.009574873 -0.003183594 -0.007443536 0.006796911 -0.005681700 0.003204925 0.008897252 -0.016257372 -0.002425172 -0.001972623 -0.004465471 -0.003968972 0.001699458 0.011151785 0.001157335 -0.002650961 0.017152961 -0.025388763 -0.002309095 -0.001677988 -0.002508289 -0.000976048 -0.014371413 0.018996157 0.002439896 0.005730669 0.006567871 0.001165885 0.007312636 0.002876865 0.001106188 -0.002084633 0.002832169 0.001446043 -0.001100510 -0.001052577 -0.005419112 0.006964262 0.001977276 0.002039438 -0.002025892 0.001000363 -0.003809941 -0.001286343 -0.003761383 0.002270726 0.007550285 -0.001132457 0.001288673 -0.000302052 0.001611981 0.000124745 -0.006520627 -0.004500648 -0.000187427 0.011608601 0.000288305 0.002042022 0.000200763 0.001112418 0.000028430 0.001703075 -0.000242819 0.000060918 -0.001564198 -0.006261584 0.008283430 0.000769234 0.001906409 -0.010066301 0.043459819 0.009719090 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1619.77081439569 -1619.77085365885 -0.000039263162 -1619.77085314651 0.000000512339 -1619.77085180974 0.000001336773 -1619.77085157049 0.000000239245 -1619.77085203634 -0.000000465847 -1619.77085231959 -0.000000283249 -1619.77085233789 -0.000000018300 -1619.77085233837 -0.000000000484 -1619.77085233853 -0.000000000154 -1619.77085233854 -0.000000000015 -1619.77085233853 0.000000000007 -1619.77085234 12 1.613813867464e+03 -6.995821329788e+03 2.172018543443e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 O O O V V V V V V V V V 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31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74384 1.22400 0.97495 1.00965 1.09257 0.92589 1.79447 1.79059 1.80217 0.22769 0.22816 0.22764 0.82084 0.76988 0.91255 0.78216 0.71310 0.96253 0.74384 1.22401 0.97471 1.01020 1.08951 0.92898 1.79364 1.79138 1.80240 0.22796 0.22813 0.22784 0.80815 0.77926 0.91339 0.78237 0.74326 0.97606 1.15912 0.83106 0.80568 0.75720 0.93841 1.20057 0.95581 0.09739 0.42618 0.14072 1.15967 0.83046 0.86984 0.74465 0.92393 0.99229 1.03285 0.05073 0.30342 0.18041 1.15962 0.83049 0.87119 0.72720 0.93201 0.99229 1.04685 0.02533 0.35424 0.22749 1.15904 0.83134 0.81928 0.73380 0.98839 1.20706 0.96498 0.17834 0.53468 0.21023 1.15906 0.83136 0.82073 0.72578 0.95928 1.19969 0.99538 0.20467 0.53754 0.17945 1.17460 0.81387 0.75062 0.48283 0.79631 0.88371 0.79090 0.01474 0.05730 0.04238 1.17427 0.81423 0.72845 0.68190 0.91889 0.85385 0.93105 0.21309 0.12438 0.24048 1.17423 0.81420 0.72696 0.69761 0.91674 0.92161 0.87975 0.19074 0.21685 0.17530 1.17435 0.81397 0.75549 0.35331 0.84116 0.90973 0.82539 -0.09319 -0.29516 0.23520 1.17444 0.81435 0.78407 0.16447 0.90152 0.79154 0.83482 0.01529 0.16947 0.10563 1.17443 0.81437 0.78147 0.24063 0.85307 0.79374 0.88450 0.02664 0.18606 0.25713 1.17449 0.81381 0.74242 0.72709 0.87406 0.83196 0.83012 0.06986 0.00643 0.25156 1.17437 0.81395 0.75288 0.52897 0.89738 0.94749 0.77628 -0.07027 0.22170 0.22473 1.17449 0.81395 0.74803 0.66877 0.86507 0.84453 0.82692 -0.03389 -0.04656 0.25352 1.17438 0.81407 0.75417 0.52834 0.89634 0.95089 0.76846 -0.04575 0.13764 0.22737 1.17438 0.81409 0.75340 0.54392 0.95144 0.89138 0.77283 0.15666 -0.04910 0.22642 0.50752 0.25401 0.51000 0.25566 0.51284 0.28440 0.50896 0.24891 0.50835 0.24818 0.51171 0.28248 0.50826 0.21019 0.48637 0.17622 0.49013 0.17210 0.50983 0.22766 0.50991 0.22575 0.49114 0.19116 0.49038 0.18773 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 31 Cl Cl 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 H H H H -0.002689 -0.045092 -0.312135 -0.088261 -0.166719 -0.627141 -0.612937 0.192725 -0.680603 -0.714006 0.479758 0.244405 -0.012050 -0.321801 -0.267476 -0.114833 -0.205902 -0.235423 0.238475 0.234341 0.202754 0.242135 0.243474 0.205816 0.281546 0.337411 0.337773 0.262511 0.264342 0.317703 0.321897 0.00000 7.98126896e-01 2.63042775e-01 -6.96416417e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0286 0.6686 -1.7701 2.7741 -111.9620 -120.3136 -114.9394 5.1529 0.6445 -1.6698 3.7764 -4.5753 0.7989 5.1529 0.6445 -1.6698 -150.2598 -43.8843 -54.1334 -15.6467 37.7844 -16.7608 -29.6304 -15.1051 -3.2126 7.0498 -4151.5343 -1528.3684 -826.2473 139.1984 -21.7711 119.0698 105.7723 -59.9879 85.6106 -1038.9426 -981.6736 -433.2254 21.7521 -26.1561 19.7179 0 -1619.7708523 4.103E-9 2.305E-5 2.8076458,-3.4016069,0.5939612,3.8310663,0.4791978,-1.2414746 C01 [X(C11H13Cl2N5)] 0.7981269 0.2630428 -0.6964164 @ 0.000017103 -0.000002096 -0.000016433 -0.000003809 0.000001816 0.000008562 -0.000063600 0.000017736 0.000026542 -0.000019920 0.000006143 -0.000061353 0.000032754 -0.000004940 -0.000075833 0.000037146 0.000000269 0.000015018 0.000027055 0.000007957 0.000000947 0.000075671 0.000027084 -0.000014712 -0.000007184 -0.000033103 0.000005277 -0.000017123 -0.000013192 0.000011002 0.000012180 -0.000001729 -0.000003624 -0.000014001 -0.000021404 -0.000000901 -0.000045926 -0.000003663 0.000122978 -0.000007786 0.000002664 0.000003677 0.000004126 -0.000005685 0.000002571 0.000001562 0.000021639 0.000004521 -0.000022416 0.000015364 0.000003682 0.000012191 -0.000025187 0.000007101 0.000004020 0.000003657 -0.000001607 0.000006532 0.000008862 -0.000002616 -0.000004736 0.000002906 -0.000000953 -0.000006590 -0.000005761 -0.000007186 -0.000002070 0.000000384 -0.000007232 -0.000009108 0.000006211 0.000000403 0.000001040 -0.000000338 0.000003959 0.000000869 0.000000421 -0.000000037 0.000001894 0.000000700 -0.000006635 0.000002528 -0.000000342 0.000004193 -0.000004779 0.000011809 0.000006839 -0.000012199 -0.000008730 -0.000016255 0.000004576 -0.000009450 -0.000011896 273.05719999999985 AuxInfo=1/0/N:9,10,18,17,15,16,14,11,13,12,8,2,1,7,6,5,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.2/rA:31ClClNN2N2NNCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s3s4;s8;s8;s3;s3s5s6;s4s5s7;s1s11;s11;s2s15;s14;s16s17;s9;s9;s9;s10;s10;s10;s15;s6;s6;s17;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000293763 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H13Cl2N5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.05719999999985 0 1 AuxInfo=1/0/N:9,10,18,17,15,16,14,11,13,12,8,2,1,7,6,5,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.2/rA:31ClClNN2N2NNCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s3s4;s8;s8;s3;s3s5s6;s4s5s7;s1s11;s11;s2s15;s14;s16s17;s9;s9;s9;s10;s10;s10;s15;s6;s6;s17;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13538.inp" -scrdir="/scratch/" chk=000293763-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 000293763 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 35 35 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 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 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 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| 0.000166 0.000057 0.033783 0.007268 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.033789e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1590.2180875512 222 508 222 74 74 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 31 31 31 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 0 273.05719999999985 AuxInfo=1/0/N:9,10,18,17,15,16,14,11,13,12,8,2,1,7,6,5,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.2/rA:31ClClNN2N2NNCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s3s4;s8;s8;s3;s3s5s6;s4s5s7;s1s11;s11;s2s15;s14;s16s17;s9;s9;s9;s10;s10;s10;s15;s6;s6;s17;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.424569 0.000000 3.103260 5.254834 0.000000 4.363220 7.385810 2.481725 0.000000 4.249213 7.372673 2.406712 2.454002 0.000000 3.752362 5.932921 2.378290 4.175557 2.330533 0.000000 5.454988 9.264331 4.086852 2.345173 2.332416 4.636171 0.000000 4.008322 5.950461 1.556578 1.467068 2.864965 3.770198 3.669694 0.000000 5.415530 5.767179 2.521737 2.468964 3.542409 4.353693 4.353347 1.553950 0.000000 3.925749 5.881563 2.521681 2.437643 4.232281 4.886734 4.747383 1.540251 2.554919 0.000000 2.807009 4.121815 1.427057 3.763764 3.693843 2.797758 5.464401 2.609357 3.399540 2.907114 0.000000 3.482568 6.121480 1.395196 2.797677 1.334804 1.379199 3.525144 2.513608 3.262332 3.754275 2.460967 0.000000 4.491270 7.884606 2.718135 1.326528 1.413798 3.590627 1.383100 2.387333 3.196710 3.611619 4.114632 2.320898 0.000000 1.812921 4.611886 2.494560 4.529016 4.441705 3.396224 6.079523 3.607579 4.677662 3.517492 1.424326 3.280187 4.842022 0.000000 4.116073 2.787601 2.472165 4.716645 4.676401 3.545125 6.523852 3.355186 3.558100 3.579814 1.423184 3.432898 5.143699 2.436140 0.000000 4.602067 1.822510 3.755518 6.004176 5.970106 4.561745 7.841588 4.636974 4.869996 4.553554 2.450993 4.677054 6.467555 2.789396 1.405363 0.000000 2.775629 4.104826 3.786542 5.872682 5.798612 4.455727 7.487801 4.838055 5.749043 4.524648 2.474751 4.577948 6.242923 1.408368 2.826695 2.424434 0.000000 4.100860 2.793714 4.292835 6.517352 6.467406 4.967440 8.285366 5.273240 5.839663 4.977711 2.865898 5.168158 6.958687 2.444208 2.461048 1.408608 1.413318 0.000000 6.171570 6.591306 3.479943 2.668120 4.231222 5.369039 4.489249 2.176955 1.103741 2.822407 4.378128 4.191172 3.563708 5.569533 4.543310 5.786970 6.633142 6.735955 0.000000 5.793821 6.115483 2.735355 2.758116 3.106594 3.976692 4.093750 2.197630 1.104618 3.512864 3.766114 3.000506 3.025300 5.104140 3.911032 5.280410 6.223279 6.308622 1.788386 0.000000 5.636515 4.826257 2.822958 3.438205 4.332959 4.627799 5.409200 2.215945 1.105675 2.791044 3.242108 3.759271 4.184119 4.565962 2.971752 4.156164 5.420985 5.261613 1.791304 1.803121 0.000000 3.161812 6.325246 2.752271 2.698440 4.338096 4.937966 4.770044 2.182536 3.513451 1.102723 3.009715 3.870664 3.730443 3.169868 3.971410 4.804630 4.190877 4.921715 3.825434 4.354143 3.806741 0.000000 4.876336 6.687743 3.467516 2.622436 4.826405 5.811070 4.871227 2.147679 2.794109 1.102141 3.988612 4.583026 3.936873 4.606232 4.551512 5.509864 5.573004 5.980035 2.610664 3.805024 3.136797 1.783272 0.000000 4.203645 4.965024 2.822244 3.417507 4.917104 5.134189 5.734005 2.210164 2.802316 1.103871 2.713842 4.195519 4.512171 3.349235 2.998396 3.776072 4.080294 4.271567 3.174300 3.810032 2.583627 1.805098 1.793597 0.000000 4.979425 2.923580 2.685765 4.673529 4.643453 3.734447 6.451323 3.299885 3.017805 3.772189 2.173338 3.532319 5.089468 3.427076 1.092960 2.179742 3.919543 3.451259 3.996726 3.245517 2.284573 4.410455 4.596211 3.226296 0.000000 4.368739 6.824926 3.283250 4.715257 2.487496 1.016791 4.677293 4.556697 5.105531 5.752148 3.801898 2.049538 3.876044 4.279394 4.540979 5.511943 5.305057 5.864846 6.066177 4.584023 5.476861 5.757990 6.624141 6.086518 4.677186 0.000000 3.780234 5.109636 2.609710 4.804020 3.264047 1.016110 5.561769 4.119151 4.623267 5.050954 2.492218 2.106276 4.422939 3.025441 2.973714 3.789852 3.838787 4.181569 5.701512 4.352219 4.658640 5.120848 6.053471 5.084208 3.279819 1.767331 0.000000 2.890724 4.970976 4.664010 6.588698 6.508563 5.186911 8.089317 5.685603 6.720954 5.259528 3.459746 5.359456 6.927564 2.171463 3.920281 3.420759 1.093626 2.177480 7.566681 7.212506 6.449386 4.740901 6.267077 4.885032 5.013118 5.939196 4.611944 0.000000 4.958467 2.932172 5.385971 7.588870 7.544839 5.954917 9.369263 6.334426 6.855043 5.941684 3.959083 6.239582 8.047973 3.438183 3.450885 2.182615 2.182975 1.093209 7.723085 7.339437 6.206278 5.858263 6.900622 5.166026 4.353903 6.809929 5.113012 2.517371 0.000000 5.967610 9.837569 4.710239 2.552379 3.270521 5.560024 1.015653 4.002746 4.659884 4.861203 6.066618 4.368642 2.076984 6.651752 7.118035 8.425509 8.048056 8.858340 4.566095 4.546882 5.745010 4.874953 4.766591 5.911649 7.037430 5.664276 6.447971 8.623210 9.934561 0.000000 5.797838 9.758192 4.606026 3.250959 2.462351 4.642822 1.015307 4.459871 5.107674 5.615191 5.949889 3.763801 2.073618 6.508606 7.023599 8.325634 7.906541 8.737011 5.339417 4.693064 6.131074 5.585236 5.829162 6.562960 6.962872 4.461857 5.632691 8.470475 9.813464 1.774297 0.000000 C11H13Cl2N5 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 0 273.05719999999985 AuxInfo=1/0/N:9,10,18,17,15,16,14,11,13,12,8,2,1,7,6,5,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.2/rA:31ClClNN2N2NNCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s3s4;s8;s8;s3;s3s5s6;s4s5s7;s1s11;s11;s2s15;s14;s16s17;s9;s9;s9;s10;s10;s10;s15;s6;s6;s17;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5697211 0.2302120 0.2012403 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= 10153 NPrTT= 50501 LenC2= 9089 LenP2D= 29314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.81D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 213 213 213 213 213 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1619.40313669116 -1619.29988843811 0.103248253047 -1619.53589307338 -0.236004635268 -1617.97862365546 1.557269417915 -1619.64789102320 -1.669267367733 -1619.74885576650 -0.100964743308 -1619.76731130025 -0.018455533744 -1619.77011488081 -0.002803580558 -1619.77072136211 -0.000606481308 -1619.77079583537 -0.000074473256 -1619.77080338635 -0.000007550984 -1619.77084433172 -0.000040945371 -1619.77084408331 0.000000248417 -1619.77084458643 -0.000000503120 -1619.77084470614 -0.000000119707 -1619.77084474752 -0.000000041382 -1619.77084474962 -0.000000002107 -1619.77084475007 -0.000000000441 -1619.77084475013 -0.000000000060 -1619.77084475005 0.000000000079 -1619.77084475 20 1.613813843200e+03 -6.995821440152e+03 2.172018664651e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 939524096 MDV= 632986724 LenX= 632986724 LenY= 632936999 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= 24753 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921880. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.14D-14 1.04D-09 XBig12= 6.02D+02 1.41D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.14D-14 1.04D-09 XBig12= 9.69D+01 1.71D+00. 93 vectors produced by pass 2 Test12= 1.14D-14 1.04D-09 XBig12= 6.17D-01 1.17D-01. 93 vectors produced by pass 3 Test12= 1.14D-14 1.04D-09 XBig12= 6.36D-04 3.80D-03. 74 vectors produced by pass 4 Test12= 1.14D-14 1.04D-09 XBig12= 1.41D-07 2.99D-05. 10 vectors produced by pass 5 Test12= 1.14D-14 1.04D-09 XBig12= 1.58D-11 3.89D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.04D-09 XBig12= 3.22D-15 5.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 459 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.263 7.562 156.928 0.344 -0.005 125.693 487.027 25.702 293.980 -0.590 -4.197 226.355 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2450.100S 2018-04-23T12:07:14.000+02:00 -100.71916 -100.71820 -14.03501 -14.02186 -13.99151 -13.96858 -13.94952 -10.01354 -9.98959 -9.98796 -9.98328 -9.97798 -9.97460 -9.94620 -9.94551 -9.94384 -9.87998 -9.87624 -9.19812 -9.19704 -7.02399 -7.02302 -7.01012 -7.00973 -7.00917 -7.00839 -0.93094 -0.86671 -0.84911 -0.82677 -0.80665 -0.78588 -0.77597 -0.76088 -0.71016 -0.68467 -0.67213 -0.61939 -0.60356 -0.58178 -0.56143 -0.55634 -0.51736 -0.49538 -0.48991 -0.46777 -0.46375 -0.45834 -0.43617 -0.42346 -0.40723 -0.40650 -0.39679 -0.38948 -0.37992 -0.36910 -0.35528 -0.35106 -0.33912 -0.32981 -0.32884 -0.31924 -0.31078 -0.30356 -0.28581 -0.28433 -0.27987 -0.26615 -0.24644 -0.23376 -0.22052 -0.19751 -0.17909 -0.16708 -0.07911 -0.07011 -0.03515 -0.02644 -0.02037 0.05368 0.05626 0.06203 0.08523 0.08780 0.09853 0.10636 0.11520 0.12022 0.12535 0.13199 0.13273 0.13557 0.14745 0.16453 0.17100 0.17922 0.18605 0.18978 0.19236 0.20568 0.20835 0.21072 0.22849 0.23372 0.24908 0.25423 0.25936 0.27224 0.27772 0.28760 0.29875 0.30246 0.31293 0.32159 0.32727 0.32906 0.33472 0.35229 0.35711 0.36155 0.36750 0.37369 0.37733 0.38460 0.38810 0.39098 0.40336 0.41535 0.41544 0.42735 0.43370 0.43975 0.45820 0.47313 0.48866 0.49580 0.49959 0.50482 0.51688 0.52484 0.54301 0.56230 0.56588 0.57870 0.58680 0.59442 0.60397 0.60966 0.62626 0.64921 0.67504 0.68003 0.69566 0.69704 0.71371 0.72148 0.73698 0.75228 0.76486 0.77550 0.79165 0.82374 0.84614 0.86112 0.87415 0.88931 0.91481 0.92610 0.93271 0.94827 0.95921 0.96183 0.97389 0.98995 1.00482 1.02915 1.04466 1.04872 1.08424 1.10149 1.13392 1.13516 1.16243 1.16795 1.17652 1.18689 1.23008 1.26479 1.31134 1.33525 1.35394 1.40387 1.43311 1.49798 1.52199 1.56446 5.86056 5.88287 5.89050 5.89365 5.90252 5.92008 8.78755 8.85546 22.26234 22.42131 22.47118 22.49916 22.54477 22.56409 22.61853 22.64852 22.65021 22.66443 22.75395 31.46476 31.48405 31.56652 31.58192 31.59260 217.69072 217.76338 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 31 Cl Cl 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 H H H H -0.002720 -0.045091 -0.312163 -0.088163 -0.166553 -0.627181 -0.612970 0.192503 -0.680408 -0.714016 0.479810 0.244416 -0.012096 -0.321774 -0.267403 -0.114853 -0.205957 -0.235482 0.238446 0.234308 0.202728 0.242128 0.243479 0.205812 0.281516 0.337421 0.337774 0.262526 0.264356 0.317711 0.321896 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 Cl Cl N N N N N C C C C C C C C C C C -0.002720 -0.045091 -0.312163 -0.088163 -0.166553 0.048015 0.026637 0.192503 -0.004927 -0.022598 0.479810 0.244416 -0.012096 -0.321774 0.014113 -0.114853 0.056569 0.028874 0.00000 -7.43708718e-01 5.24548768e-01 6.02523943e-01 2.63263127e+02 7.56173208e+00 1.56927649e+02 3.44154592e-01 -5.16012076e-03 1.25692821e+02 -10.7742 -2.8799 -0.0020 -0.0014 0.0006 3.6214 22.1628 40.3299 75.4995 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0542 40.3116 75.4963 81.4113 91.8066 122.0442 156.7521 189.1938 208.3982 228.9530 239.3060 264.0420 272.0779 301.2606 309.1932 311.7271 323.2041 349.9533 363.9045 381.8979 385.4845 447.4200 457.2378 486.9595 496.2206 515.3009 517.7327 528.2618 541.6777 564.6528 583.2621 618.8034 663.0991 673.2154 709.1241 724.8522 762.8649 807.0795 810.8764 860.5768 884.8995 911.6359 943.0422 946.5305 952.7293 990.0320 1025.1483 1052.2740 1075.0723 1106.1444 1121.0706 1129.4420 1133.7081 1192.6541 1239.5636 1243.2936 1269.7388 1345.0479 1368.3167 1377.2208 1387.2621 1405.4494 1438.4037 1447.8466 1452.2663 1462.3093 1470.1027 1478.7377 1539.0989 1551.1952 1571.2872 1581.4921 1612.5905 1620.6816 2981.0759 2999.4761 3080.1228 3094.4592 3102.4421 3112.3058 3163.1788 3177.8226 3182.6582 3554.6319 3567.2660 3708.5281 3729.0679 5.2905 6.0557 4.5025 5.8835 10.8514 4.3735 11.1219 5.1192 2.7051 4.9122 1.2438 2.7780 1.2899 2.7400 14.4647 3.7368 3.7789 3.5497 2.8356 1.2572 1.1955 3.9040 3.1504 2.8951 2.1465 1.4227 4.8899 1.6179 2.7765 5.6173 4.6327 5.1972 6.0915 8.3372 4.7136 10.6583 6.5140 3.8192 1.3635 2.8417 1.5451 1.5767 1.4651 1.9327 3.6496 1.3594 6.4210 3.6704 1.8691 1.8980 2.3238 1.9822 1.4541 3.3751 1.4966 3.2942 3.0461 7.3460 1.2251 3.9454 1.2705 4.0086 4.5324 1.6965 1.4522 1.0707 1.0682 1.0588 2.4630 6.0983 1.8398 5.3739 2.7336 2.0797 1.0351 1.0355 1.0999 1.0999 1.1003 1.0998 1.0890 1.0929 1.0976 1.0446 1.0438 1.1052 1.1058 0.0015 0.0058 0.0151 0.0230 0.0539 0.0384 0.1610 0.1080 0.0692 0.1517 0.0420 0.1141 0.0563 0.1465 0.8147 0.2139 0.2326 0.2561 0.2212 0.1080 0.1047 0.4605 0.3881 0.4045 0.3114 0.2226 0.7722 0.2660 0.4800 1.0552 0.9286 1.1725 1.5781 2.2263 1.3965 3.2994 2.2335 1.4657 0.5282 1.2400 0.7128 0.7720 0.7677 1.0202 1.9518 0.7850 3.9758 2.3946 1.2728 1.3682 1.7207 1.4898 1.1011 2.8286 1.3549 3.0002 2.8935 7.8303 1.3514 4.4091 1.4406 4.6653 5.5250 2.0953 1.8046 1.3490 1.3602 1.3641 3.4375 8.6455 2.6762 7.9190 4.1883 3.2185 5.4199 5.4891 6.1482 6.2054 6.2396 6.2764 6.4201 6.5024 6.5506 7.7764 7.8256 8.9555 9.0601 0.4102 0.1513 0.1784 0.9119 0.7724 0.2626 1.3418 4.6024 1.8563 1.3930 0.8143 1.0379 0.5500 5.0956 1.2385 4.2702 0.0023 12.5189 2.0020 33.6009 341.3659 3.7012 15.9650 28.6581 61.0159 31.2104 4.5492 28.5650 27.3039 10.5573 0.6724 6.0915 2.4340 10.0999 1.7709 28.1442 24.8741 77.1759 34.8283 14.0993 5.4990 1.1499 4.8598 16.2182 34.2745 0.8907 61.8317 6.5017 34.2986 5.2438 5.6319 37.9562 13.3965 37.5360 4.8349 28.3207 57.3594 3.4293 36.8064 132.6210 25.0854 331.8685 140.8587 80.2162 84.0876 4.1630 3.8307 23.6057 241.1769 22.1939 186.8657 102.7473 673.9914 367.1725 16.6880 16.4552 25.5949 13.2946 27.9007 18.8651 0.5430 0.2625 0.6721 61.3566 91.2462 44.9428 38.7744 17 17 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 1 1 1 1 -0.04 0.01 -0.13 0.03 -0.01 0.15 0.01 0.04 -0.03 0.05 0.02 0.04 -0.04 -0.09 0.07 -0.06 -0.07 0.01 0.01 -0.14 0.17 0.03 0.09 -0.06 -0.06 0.07 -0.20 0.12 0.23 -0.07 0.00 0.02 -0.03 -0.03 -0.04 0.02 0.01 -0.06 0.09 -0.02 0.00 -0.08 0.02 0.01 0.04 0.01 -0.01 0.05 -0.03 -0.03 -0.07 -0.01 -0.03 -0.01 -0.05 0.10 -0.22 -0.13 -0.03 -0.19 -0.07 0.13 -0.28 0.19 0.24 0.02 0.12 0.26 -0.09 0.10 0.30 -0.14 0.04 0.03 0.08 -0.08 -0.13 0.05 -0.06 -0.02 -0.04 -0.05 -0.04 -0.11 -0.02 -0.05 0.00 0.05 -0.13 0.19 -0.01 -0.20 0.21 0.09 -0.11 -0.06 -0.08 0.10 0.07 -0.02 -0.08 0.01 0.01 0.16 -0.03 -0.04 -0.04 0.03 -0.09 -0.26 0.08 -0.04 0.28 -0.01 0.04 0.01 -0.02 0.17 -0.01 -0.03 -0.01 -0.03 0.00 -0.01 -0.05 -0.01 -0.05 -0.12 0.04 -0.02 0.13 -0.01 0.04 -0.05 -0.04 -0.04 -0.01 0.01 -0.03 0.04 0.02 0.05 0.00 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