Gaussian 09 GINC-KIMIK2019 CBGUSER 000251412 EM64L-G09RevD.01 9-Feb-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 217.56819999999988 0 1 AuxInfo=1/0/N:13,14,15,9,10,12,7,11,8,1,6,4,5,3,2/CRV:6.3,7.3,8.3,9.3,14.1,15.1/rA:29ClO1O1NNNC3C3CCC3C3CCCHHHHHHHHHHHHHH/rB:;;;;;s4s6;s2s4s5;s4;s5;s3s5;s1s7s11;s9;s10;s6;s9;s9;s10;s10;s13;s13;s13;s6;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16685.inp" -scrdir="/scratch/" chk=000251412.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 000251412 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 4 4 5 5 5 6 6 6 7 9 9 9 10 10 10 11 13 13 13 14 14 14 15 15 15 12 8 11 7 8 9 8 10 11 7 15 23 12 13 16 17 14 18 19 12 20 21 22 24 25 26 27 28 29 1.7038 1.2176 1.2104 1.4234 1.4481 1.4988 1.4029 1.5023 1.4515 1.3953 1.4816 1.0221 1.3823 1.523 1.1117 1.1226 1.5233 1.1139 1.1169 1.4499 1.1012 1.0965 1.0971 1.098 1.098 1.0967 1.1078 1.1024 1.1047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 8 10 7 7 15 4 4 6 2 2 4 4 4 4 13 13 16 5 5 5 14 14 18 3 3 5 1 1 7 9 9 9 20 20 21 10 10 10 24 24 25 6 6 6 27 27 28 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 8 9 9 10 11 11 15 23 23 6 12 12 4 5 5 13 16 17 16 17 17 14 18 19 18 19 19 5 12 12 7 11 11 20 21 22 21 22 22 24 25 26 25 26 26 27 28 29 28 29 29 122.1004 122.0051 115.2265 117.1669 123.948 118.6908 121.9394 117.6453 113.2616 116.8176 117.9658 125.1751 118.8934 124.2614 116.7807 111.8966 109.1985 107.5074 111.793 109.8957 106.3084 111.2177 108.3703 107.3573 110.8242 110.7495 108.1908 118.1215 127.3332 114.5427 122.8486 112.7016 124.3937 111.1005 113.2018 111.0694 106.5477 106.7999 107.7976 111.7117 111.6932 110.7916 107.7023 107.2997 107.4229 109.7535 109.7641 113.2457 107.6603 108.3466 107.9003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 7 7 9 9 7 7 7 8 8 8 10 10 11 11 8 8 8 11 11 11 8 8 10 10 15 15 23 23 7 7 7 23 23 23 4 4 6 6 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 3 3 5 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 11 11 11 11 7 7 7 7 15 15 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 6 12 6 12 2 5 2 5 13 16 17 13 16 17 2 4 2 4 14 18 19 14 18 19 3 12 3 12 4 12 4 12 27 28 29 27 28 29 1 11 1 11 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 1 7 1 7 -175.3581 2.4248 -5.1749 172.608 177.001 -5.7933 6.1978 -176.5966 -77.3679 46.9399 161.8772 93.445 -142.2472 -27.31 -2.7479 -179.7876 -177.6029 5.3574 -81.1275 40.9289 157.5722 94.0079 -143.9357 -27.2924 178.9529 -1.5984 4.1711 -176.3802 -151.2578 31.138 -2.8393 179.5565 -89.8551 152.01 31.3596 120.4743 2.3394 -118.311 -175.3417 1.7332 2.2375 179.3125 -64.1072 55.7306 177.1643 173.0462 -67.116 54.3177 55.2505 175.0883 -63.478 -58.594 62.1124 -178.1691 -179.2155 -58.5091 61.2094 60.7009 -178.5928 -58.8742 -5.4479 177.2156 175.1636 -2.1729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 37484 LenC2= 6922 LenP2D= 22766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.53D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00309 0.00410 0.00459 0.00518 0.00734 0.00953 0.00985 0.01254 0.01370 0.01448 0.01857 0.01977 0.02359 0.03781 0.04201 0.04277 0.04492 0.05248 0.05391 0.05414 0.05596 0.05785 0.05792 0.06981 0.07506 0.09307 0.09568 0.12668 0.12925 0.15527 0.15865 0.15967 0.15978 0.16001 0.16004 0.16008 0.16026 0.16144 0.16415 0.21045 0.22081 0.22544 0.24034 0.24543 0.24953 0.24962 0.25194 0.25259 0.25946 0.27244 0.28949 0.30202 0.30834 0.31673 0.31995 0.32162 0.32299 0.32539 0.32868 0.32992 0.33126 0.33400 0.33593 0.33792 0.33915 0.33963 0.34024 0.34070 0.34344 0.36856 0.37553 0.38695 0.40088 0.43475 0.44464 0.46165 0.49018 0.74182 0.83037 0.97979 RFO step: Lambda=-1.07829866D-06. 1 2 3 0.00156394 0.00000223 0.00000000 0.00000421 0.00000399 0.00000399 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 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 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 3.42639 2.39469 2.39127 2.67642 2.69282 2.81420 2.64096 2.81646 2.72389 2.61705 2.78361 1.92469 2.63698 2.91758 2.08774 2.08134 2.91080 2.08225 2.08209 2.74614 2.08375 2.09102 2.08782 2.08500 2.08560 2.08835 2.08569 2.08783 2.08081 2.14406 2.12453 2.01439 2.04954 2.18549 2.04654 2.21026 2.04215 2.03038 2.01955 2.06281 2.20072 2.10972 2.14680 2.02618 1.97676 1.89027 1.84833 1.95885 1.89633 1.88825 1.95463 1.87043 1.85663 1.93189 1.92698 1.92110 2.09362 2.19572 1.99316 2.12451 2.00329 2.14902 1.91671 1.97695 1.91607 1.88169 1.88661 1.88332 1.93170 1.93519 1.91405 1.90844 1.88636 1.88689 1.97259 1.88613 1.92350 1.90381 1.88664 1.88956 -3.11407 0.04258 0.05026 -3.07627 3.06801 -0.10642 -0.09500 3.01376 -1.50445 0.68019 2.70225 1.65830 -2.44025 -0.41819 -0.00725 -3.11524 -3.08583 0.08936 -1.54031 0.58151 2.63613 1.54338 -2.61799 -0.56337 3.09420 -0.00969 0.01553 -3.08836 -2.63242 0.49274 0.47745 -2.68056 -1.56995 2.60468 0.54306 1.60317 -0.50539 -2.56700 -2.96784 0.04634 0.19054 -3.07847 -1.05483 1.04994 -3.12683 3.08115 -1.09727 1.00915 0.99378 3.09856 -1.07821 -1.05304 1.06804 -3.13268 -3.13913 -1.01806 1.06441 1.01240 3.13347 -1.06724 -0.14081 3.12011 2.96051 -0.06176 -0.00007 0.00003 -0.00004 0.00028 -0.00012 -0.00005 0.00000 0.00000 0.00015 -0.00018 -0.00007 -0.00008 0.00003 0.00002 -0.00004 -0.00005 0.00003 -0.00002 -0.00003 0.00001 0.00003 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00005 0.00007 0.00011 -0.00018 -0.00003 0.00002 0.00001 -0.00011 0.00008 0.00003 0.00022 -0.00008 -0.00014 -0.00007 0.00009 -0.00003 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00007 0.00007 0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00006 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00003 0.00008 -0.00004 0.00007 -0.00005 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00005 0.00008 -0.00005 0.00008 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00010 -0.00009 0.00011 -0.00009 -0.00001 -0.00004 0.00001 -0.00003 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00006 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00012 -0.00014 0.00008 0.00006 0.00012 0.00005 -0.00002 0.00036 0.00004 0.00004 -0.00008 -0.00007 0.00004 -0.00015 -0.00013 -0.00005 0.00009 -0.00002 -0.00004 -0.00011 0.00003 -0.00006 -0.00003 0.00016 0.00002 0.00006 0.00003 0.00001 0.00005 0.00003 -0.00004 -0.00004 0.00006 0.00018 0.00001 -0.00018 0.00011 -0.00004 -0.00007 0.00084 -0.00043 -0.00042 -0.00042 -0.00022 0.00063 0.00010 -0.00008 -0.00012 0.00002 0.00007 0.00015 -0.00003 -0.00007 -0.00014 0.00000 -0.00010 0.00008 0.00005 0.00002 -0.00006 -0.00008 0.00003 0.00015 0.00035 -0.00027 -0.00003 -0.00010 0.00003 0.00006 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00007 -0.00003 0.00006 -0.00006 0.00032 -0.00030 0.00024 -0.00015 -0.00003 -0.00009 0.00045 0.00098 0.00033 0.00086 0.00179 -0.00135 0.00190 -0.00123 0.00080 0.00083 0.00077 0.00068 0.00071 0.00066 -0.00174 0.00147 -0.00171 0.00150 -0.00071 -0.00070 -0.00078 -0.00074 -0.00073 -0.00081 0.00182 -0.00122 0.00184 -0.00119 -0.00398 -0.00457 -0.00092 -0.00151 0.00553 0.00573 0.00588 0.00249 0.00268 0.00284 -0.00117 -0.00068 -0.00056 -0.00008 0.00021 0.00013 0.00021 0.00013 0.00005 0.00013 0.00036 0.00029 0.00037 -0.00033 -0.00039 -0.00043 -0.00024 -0.00031 -0.00035 -0.00021 -0.00028 -0.00032 -0.00198 -0.00248 0.00126 0.00076 -0.00026 -0.00004 -0.00004 0.00014 -0.00027 -0.00017 0.00004 0.00011 0.00025 -0.00018 -0.00002 -0.00008 0.00010 0.00013 -0.00002 0.00002 0.00007 0.00001 -0.00004 -0.00024 0.00005 -0.00005 -0.00003 -0.00003 -0.00001 -0.00003 -0.00003 -0.00004 0.00012 0.00010 0.00010 -0.00021 -0.00013 -0.00005 0.00017 -0.00071 0.00048 0.00016 0.00045 -0.00014 -0.00032 -0.00038 0.00035 0.00004 -0.00006 0.00018 -0.00027 0.00010 -0.00009 0.00013 -0.00021 0.00001 0.00000 0.00003 -0.00003 0.00019 0.00010 0.00000 -0.00005 -0.00022 0.00008 0.00014 0.00015 0.00008 0.00006 -0.00026 -0.00005 0.00001 -0.00008 -0.00005 -0.00001 0.00009 0.00006 0.00001 0.00004 -0.00006 -0.00010 0.00004 -0.00002 0.00010 -0.00136 -0.00078 -0.00111 -0.00053 0.00018 0.00051 -0.00005 0.00028 0.00048 0.00070 0.00079 0.00071 0.00093 0.00102 0.00045 0.00013 0.00072 0.00040 -0.00016 -0.00024 0.00000 -0.00042 -0.00050 -0.00026 0.00040 -0.00094 0.00069 -0.00065 0.00220 0.00157 -0.00036 -0.00099 -0.00126 -0.00130 -0.00133 0.00128 0.00124 0.00121 0.00010 0.00017 0.00074 0.00081 -0.00003 -0.00020 -0.00009 -0.00029 -0.00047 -0.00036 -0.00045 -0.00063 -0.00052 -0.00006 -0.00003 -0.00006 0.00004 0.00007 0.00004 -0.00021 -0.00018 -0.00021 -0.00076 -0.00080 0.00068 0.00063 -0.00014 0.00001 -0.00006 0.00050 -0.00023 -0.00013 -0.00004 0.00004 0.00029 -0.00033 -0.00015 -0.00013 0.00018 0.00010 -0.00006 -0.00009 0.00010 -0.00005 -0.00007 -0.00008 0.00007 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00007 -0.00009 0.00018 0.00028 0.00011 -0.00039 -0.00002 -0.00009 0.00009 0.00016 0.00008 -0.00023 0.00003 -0.00036 0.00031 -0.00028 0.00027 -0.00008 -0.00004 0.00024 -0.00012 0.00007 -0.00016 -0.00001 -0.00020 -0.00008 0.00008 0.00008 -0.00001 0.00014 0.00002 0.00003 0.00010 0.00013 -0.00018 0.00011 0.00005 0.00011 0.00013 -0.00028 -0.00004 0.00002 -0.00010 -0.00008 0.00006 0.00006 0.00011 -0.00005 0.00036 -0.00036 0.00014 -0.00011 -0.00005 0.00001 -0.00092 0.00020 -0.00079 0.00033 0.00197 -0.00084 0.00185 -0.00095 0.00128 0.00152 0.00157 0.00139 0.00164 0.00168 -0.00129 0.00159 -0.00098 0.00190 -0.00086 -0.00094 -0.00078 -0.00115 -0.00123 -0.00107 0.00222 -0.00216 0.00253 -0.00185 -0.00178 -0.00300 -0.00128 -0.00250 0.00427 0.00443 0.00455 0.00377 0.00392 0.00405 -0.00107 -0.00051 0.00018 0.00073 0.00018 -0.00007 0.00012 -0.00016 -0.00041 -0.00023 -0.00009 -0.00034 -0.00015 -0.00038 -0.00042 -0.00049 -0.00020 -0.00024 -0.00031 -0.00042 -0.00046 -0.00053 -0.00275 -0.00328 0.00193 0.00140 3.42625 2.39470 2.39121 2.67692 2.69259 2.81407 2.64091 2.81650 2.72418 2.61672 2.78346 1.92456 2.63716 2.91769 2.08769 2.08125 2.91090 2.08220 2.08202 2.74606 2.08382 2.09103 2.08782 2.08498 2.08563 2.08835 2.08562 2.08774 2.08099 2.14434 2.12463 2.01401 2.04952 2.18540 2.04664 2.21042 2.04223 2.03015 2.01958 2.06245 2.20103 2.10944 2.14707 2.02609 1.97671 1.89051 1.84821 1.95893 1.89618 1.88824 1.95443 1.87035 1.85671 1.93197 1.92697 1.92124 2.09363 2.19575 1.99326 2.12464 2.00311 2.14912 1.91675 1.97706 1.91620 1.88141 1.88657 1.88334 1.93160 1.93511 1.91411 1.90850 1.88647 1.88684 1.97295 1.88577 1.92364 1.90370 1.88659 1.88957 -3.11499 0.04277 0.04947 -3.07595 3.06998 -0.10726 -0.09315 3.01280 -1.50317 0.68171 2.70382 1.65969 -2.43861 -0.41651 -0.00855 -3.11365 -3.08681 0.09127 -1.54117 0.58057 2.63535 1.54223 -2.61922 -0.56444 3.09642 -0.01185 0.01806 -3.09021 -2.63421 0.48974 0.47617 -2.68307 -1.56568 2.60911 0.54762 1.60694 -0.50146 -2.56295 -2.96891 0.04582 0.19072 -3.07773 -1.05465 1.04988 -3.12671 3.08098 -1.09768 1.00892 0.99369 3.09822 -1.07837 -1.05342 1.06761 -3.13317 -3.13933 -1.01830 1.06410 1.01198 3.13301 -1.06778 -0.14355 3.11683 2.96244 -0.06036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000277 0.000058 0.006120 0.001564 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.876032e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 9 9 9 10 10 10 11 13 13 13 14 14 14 15 15 15 12 8 11 7 8 9 8 10 11 7 15 23 12 13 16 17 14 18 19 12 20 21 22 24 25 26 27 28 29 1.8132 1.2672 1.2654 1.4163 1.425 1.4892 1.3975 1.4904 1.4414 1.3849 1.473 1.0185 1.3954 1.5439 1.1048 1.1014 1.5403 1.1019 1.1018 1.4532 1.1027 1.1065 1.1048 1.1033 1.1037 1.1051 1.1037 1.1048 1.1011 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 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 7 7 8 8 8 10 7 7 15 4 4 6 2 2 4 4 4 4 13 13 16 5 5 5 14 14 18 3 3 5 1 1 7 9 9 9 20 20 21 10 10 10 24 24 25 6 6 6 27 27 28 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 8 9 9 10 11 11 15 23 23 6 12 12 4 5 5 13 16 17 16 17 17 14 18 19 18 19 19 5 12 12 7 11 11 20 21 22 21 22 22 24 25 26 25 26 26 27 28 29 28 29 29 122.8458 121.7264 115.4161 117.4297 125.2193 117.2582 126.6384 117.0066 116.332 115.7115 118.1903 126.0918 120.878 123.0024 116.0913 113.2598 108.3044 105.9014 112.2341 108.6517 108.1888 111.9923 107.1677 106.3772 110.6889 110.4079 110.0708 119.9554 125.8052 114.1997 121.7255 114.7801 123.1295 109.8191 113.2711 109.7829 107.8128 108.0946 107.9064 110.6783 110.8784 109.6672 109.3455 108.0805 108.1107 113.0212 108.0673 110.2082 109.0802 108.0963 108.2639 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 8 8 9 9 7 7 9 9 7 7 7 8 8 8 10 10 11 11 8 8 8 11 11 11 8 8 10 10 15 15 23 23 7 7 7 23 23 23 4 4 6 6 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 3 3 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 11 11 11 11 7 7 7 7 15 15 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 6 12 6 12 2 5 2 5 13 16 17 13 16 17 2 4 2 4 14 18 19 14 18 19 3 12 3 12 4 12 4 12 27 28 29 27 28 29 1 11 1 11 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 1 7 1 -178.4233 2.4395 2.8798 -176.2574 175.7839 -6.0973 -5.4432 172.6755 -86.1985 38.9718 154.8275 95.0136 -139.8161 -23.9603 -0.4156 -178.4903 -176.8051 5.1202 -88.253 33.3181 151.0391 88.4292 -149.9997 -32.2787 177.2847 -0.5552 0.8897 -176.9503 -150.8268 28.2322 27.3561 -153.5849 -89.9515 149.2372 31.1153 91.8549 -28.9564 -147.0784 -170.0449 2.6548 10.917 -176.3832 -60.4373 60.1574 -179.154 176.5366 -62.8687 57.82 56.9395 177.5342 -61.7771 -60.3345 61.194 -179.4893 -179.8591 -58.3307 60.9861 58.0062 179.5347 -61.1486 -8.0677 178.7692 169.6246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 0 217.56819999999988 AuxInfo=1/0/N:13,14,15,9,10,12,7,11,8,1,6,4,5,3,2/CRV:6.3,7.3,8.3,9.3,14.1,15.1/rA:29ClO1O1NNNC3C3CCC3C3CCCHHHHHHHHHHHHHH/rB:;;;;;s4s6;s2s4s5;s4;s5;s3s5;s1s7s11;s9;s10;s6;s9;s9;s10;s10;s13;s13;s13;s6;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.753002 0.000000 2.908448 4.603110 0.000000 4.007653 2.298552 4.077486 0.000000 3.961844 2.318152 2.286478 2.428095 0.000000 3.124232 4.696855 4.848680 2.401010 4.231845 0.000000 2.714551 3.599643 3.634494 1.423410 2.839686 1.395261 0.000000 4.537321 1.217595 3.584450 1.448079 1.402870 3.750489 2.512708 0.000000 5.263049 2.693953 5.568944 1.498753 3.766888 2.849596 2.556105 2.488606 0.000000 5.164645 2.794377 2.755954 3.798354 1.502250 5.732119 4.341098 2.479771 4.966752 0.000000 2.629079 3.645203 1.210355 2.869663 1.451508 3.806732 2.505397 2.519761 4.362443 2.541121 0.000000 1.703849 4.057460 2.386545 2.404603 2.440766 2.465669 1.382274 2.841614 3.794336 3.826955 1.449882 0.000000 5.739657 3.448246 6.225886 2.503636 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2.807781 4.308714 4.066161 3.711003 3.176481 2.177033 5.221954 5.004642 4.659134 1.101157 5.131798 5.530642 3.108866 2.496018 5.391879 6.224148 0.000000 5.209186 4.182303 6.118284 2.773252 4.767539 2.821373 3.041799 3.792735 2.199459 6.005897 4.993528 4.163912 1.096514 6.119344 4.161857 2.622620 3.116361 6.339541 6.843809 1.761442 0.000000 6.729576 4.195782 7.305733 3.458028 5.547128 4.068633 4.230658 4.279141 2.173579 6.617264 6.128040 5.473731 1.097110 6.755366 5.409028 2.512016 2.546498 6.667097 7.579829 1.764807 1.772399 0.000000 4.145753 4.723751 5.696401 2.538625 4.750743 1.022138 2.077253 3.984311 2.400764 6.221542 4.582610 3.353963 2.806208 6.852137 2.106213 1.919005 3.459406 6.531555 6.804542 3.743051 2.406097 3.346252 0.000000 5.332235 3.996400 3.157153 4.694376 2.762134 6.268772 4.993269 3.628007 5.804703 2.182543 3.202348 4.340389 5.961066 1.098029 7.258070 6.756321 5.924247 3.107477 2.548555 5.295797 6.074091 6.960959 6.830307 0.000000 6.199755 2.828292 4.263022 4.250510 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6.507756 4.232799 2.931300 5.439546 7.444222 1.104658 4.245317 5.563432 6.979562 6.628211 6.164966 4.989184 6.151867 2.864323 7.270463 7.611340 8.448140 1.793854 1.784458 0.000000 0.6406500 0.5030889 0.3032868 -14.04432 -10.03836 -10.01580 -10.00466 -9.96147 -9.94720 -9.94377 -9.93114 -9.90470 -9.87872 -9.18444 -7.01018 -6.99585 -6.99540 -1.00237 -0.97746 -0.91991 -0.86509 -0.84535 -0.81626 -0.72818 -0.69042 -0.68296 -0.64821 -0.60808 -0.59693 -0.56743 -0.55041 -0.54427 -0.49227 -0.46587 -0.43975 -0.43689 -0.42665 -0.41691 -0.40632 -0.39768 -0.38812 -0.38685 -0.37788 -0.37118 -0.36202 -0.35669 -0.34881 -0.34716 -0.32861 -0.32614 -0.31922 -0.29827 -0.29195 -0.26368 -0.24602 -0.23709 -0.22549 -0.21094 -0.18243 -0.05174 -0.02154 0.01051 0.02918 0.06250 0.07838 0.08048 0.08528 0.09657 0.10020 0.10716 0.11175 0.11907 0.13870 0.14116 0.14889 0.15368 0.16202 0.16987 0.17432 0.17869 0.18164 0.18461 0.19267 0.20365 0.20757 0.21404 0.22329 0.23657 0.24356 0.24556 0.25745 0.26546 0.27358 0.27814 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0.63192 0.71970 0.98401 0.91945 0.05662 0.15053 0.11884 1.17443 0.81396 0.79043 0.13771 0.91638 0.83821 0.78100 0.01595 0.07369 0.15299 1.17406 0.81408 0.71885 0.70288 0.89181 0.82540 0.97228 0.12032 -0.02154 0.30074 1.17420 0.81437 0.72599 0.67222 0.93722 0.92641 0.86643 0.24625 0.20195 0.11317 1.17421 0.81437 0.72754 0.66988 0.91778 0.93672 0.87260 0.20262 0.23899 0.13576 1.17426 0.81441 0.73230 0.71044 0.87304 0.85744 0.94978 0.16030 0.14336 0.22046 0.51517 0.28798 0.49668 0.22433 0.50684 0.25940 0.50257 0.24998 0.50884 0.23544 0.51338 0.25617 0.51120 0.26125 0.49670 0.19388 0.51174 0.24812 0.51193 0.24348 0.51221 0.26584 0.50823 0.23032 0.51366 0.27017 0.50858 0.23533 -5.1666 3.5108 0.2036 6.2499 -79.3998 -108.3497 -96.0762 -2.6418 -3.3386 -1.9419 15.2088 -13.7411 -1.4677 -2.6418 -3.3386 -1.9419 0.4799 68.2567 -3.6772 -32.6172 15.5616 8.8255 13.7139 12.3670 -6.8878 -0.9392 -2235.9258 -1993.6784 -288.8145 -64.1550 -19.4009 -83.9453 26.0596 7.7755 30.9416 -756.1474 -470.2821 -362.8163 5.9326 -6.5631 -23.7254 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 0 217.56819999999988 AuxInfo=1/0/N:13,14,15,9,10,12,7,11,8,1,6,4,5,3,2/CRV:6.3,7.3,8.3,9.3,14.1,15.1/rA:29ClO1O1NNNC3C3CCC3C3CCCHHHHHHHHHHHHHH/rB:;;;;;s4s6;s2s4s5;s4;s5;s3s5;s1s7s11;s9;s10;s6;s9;s9;s10;s10;s13;s13;s13;s6;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.906680 0.000000 3.023363 4.686668 0.000000 4.103308 2.343046 4.123416 0.000000 4.069286 2.342679 2.345307 2.394861 0.000000 3.202623 4.712659 4.894456 2.371850 4.191221 0.000000 2.809937 3.642172 3.681791 1.416299 2.811555 1.384881 0.000000 4.645283 1.267215 3.646397 1.424978 1.397534 3.709536 2.495140 0.000000 5.345243 2.729082 5.606942 1.489211 3.729514 2.801014 2.538094 2.463711 0.000000 5.248477 2.786503 2.765399 3.757784 1.490406 5.680879 4.301731 2.468486 4.927522 0.000000 2.758278 3.679113 1.265406 2.859453 1.441420 3.805845 2.505106 2.520768 4.344607 2.503368 0.000000 1.813165 4.115163 2.421701 2.412548 2.430381 2.478291 1.395430 2.849039 3.794473 3.796902 1.453195 0.000000 5.973381 3.439410 6.449297 2.533252 4.617777 3.379765 3.364987 3.366651 1.543919 5.740089 5.214943 4.606304 0.000000 5.810484 3.419938 3.402304 4.537601 2.512635 6.407162 5.066145 3.289398 5.647238 1.540329 3.319662 4.543851 6.096891 0.000000 3.107753 6.065628 5.438595 3.734220 5.254193 1.473024 2.553907 4.996816 4.156167 6.725509 4.560839 3.137378 4.757967 7.527303 0.000000 5.393402 3.678293 6.046695 2.114648 4.408010 2.513155 2.692218 3.288004 1.104785 5.687438 4.800259 4.025084 2.212483 6.551462 3.623176 0.000000 6.139727 2.251092 5.934213 2.080770 3.815535 3.815818 3.363477 2.461535 1.101396 4.766424 4.716102 4.457982 2.164354 5.551069 5.120994 1.786973 0.000000 6.092223 2.414452 3.751420 3.935283 2.098792 6.080651 4.751631 2.552120 4.853591 1.101879 3.349091 4.499256 5.736198 2.187696 7.191207 5.622155 4.449961 0.000000 5.190885 3.773794 2.358158 4.443494 2.088370 6.110221 4.739537 3.305744 5.708441 1.101796 2.554731 3.974107 6.639537 2.184068 6.969852 6.343484 5.591680 1.805926 0.000000 6.265257 3.030656 6.345905 2.797666 4.406349 4.105362 3.786060 3.187210 2.180369 5.328311 5.176232 4.825215 1.102674 5.456471 5.547070 3.113808 2.477303 5.310837 6.318777 0.000000 5.531977 4.222805 6.461330 2.849861 4.945922 2.949210 3.221289 3.882994 2.226648 6.182143 5.265941 4.438697 1.106518 6.455211 4.229468 2.624264 3.112275 6.355361 7.018004 1.785152 0.000000 6.965083 4.148658 7.499780 3.475188 5.596199 4.145598 4.321206 4.276477 2.181509 6.659656 6.253067 5.623209 1.104825 7.041526 5.403812 2.539799 2.509394 6.532021 7.575982 1.786976 1.787952 0.000000 4.125820 4.750959 5.701519 2.540761 4.696791 1.018503 2.058215 3.947771 2.442633 6.155647 4.547396 3.324674 2.675277 6.785255 2.130284 2.120457 3.526449 6.457002 6.721013 3.539682 2.138393 3.312409 0.000000 5.272638 4.153884 2.962097 4.778877 2.784558 6.320766 5.020168 3.744443 6.018696 2.188657 3.113061 4.293323 6.389135 1.103336 7.333350 6.875156 6.111170 3.104046 2.521427 5.793629 6.564838 7.407371 6.770383 0.000000 6.159796 2.979562 4.155957 4.313107 2.794429 6.293020 5.032512 3.103196 5.218759 2.191430 3.791817 4.783134 5.446247 1.103651 7.544719 6.219977 5.092903 2.530978 3.103505 4.674819 5.851301 6.338323 6.509330 1.800598 0.000000 6.775155 4.176641 4.140010 5.553163 3.460012 7.481081 6.126748 4.233977 6.604771 2.177078 4.256261 5.563329 7.068611 1.105107 8.583287 7.514976 6.393634 2.530231 2.527037 6.376748 7.488712 7.963902 7.863740 1.787580 1.788177 0.000000 2.850949 6.730792 5.594066 4.415655 5.727450 2.158599 3.118287 5.611016 4.950731 7.172296 4.860521 3.419632 5.332164 7.817124 1.103702 4.546533 5.970322 7.764417 7.381374 6.035206 4.629073 6.029843 2.734573 7.473817 7.851580 8.883910 0.000000 4.204263 6.619058 6.479457 4.316501 6.104968 2.097594 3.365241 5.668293 4.381492 7.582629 5.549260 4.155649 4.913742 8.425565 1.104831 3.629032 5.323356 7.944623 7.875019 5.842255 4.390971 5.352022 2.323781 8.304494 8.371898 9.481873 1.798898 0.000000 2.884037 6.162162 5.047132 3.941929 5.104412 2.121987 2.741893 5.041866 4.549928 6.510529 4.296003 2.993166 5.422075 7.465086 1.101120 4.000796 5.381177 6.975184 6.598420 6.164151 5.050821 6.098813 2.966207 7.284547 7.628843 8.467310 1.784827 1.787634 0.000000 0.6117676 0.5014082 0.2944078 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= 180 180 180 180 180 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 37484 LenC2= 6907 LenP2D= 22670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.64D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 180 180 180 180 180 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1124.81437406204 -1124.47919943175 0.335174630291 -1125.07205086669 -0.592851434938 -1125.17126059231 -0.099209725616 -1125.18904582372 -0.017785231412 -1125.19490257441 -0.005856750696 -1125.19547504733 -0.000572472916 -1125.19553822419 -0.000063176857 -1125.19554490262 -0.000006678431 -1125.19546283577 0.000082066852 -1125.19546209434 0.000000741424 -1125.19546331946 -0.000001225114 -1125.19546340168 -0.000000082223 -1125.19546345102 -0.000000049343 -1125.19546345542 -0.000000004392 -1125.19546345554 -0.000000000121 -1125.19546345553 0.000000000003 -1125.19546345555 -0.000000000014 -1125.19546346 18 1.121311742601e+03 -5.017817159775e+03 1.585214600729e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.03268421e+00 1.38126236e+00 8.01214129e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021228077 -0.052910474 -0.014778881 0.035929787 0.058271032 0.004170330 0.039253886 -0.069268241 -0.003634370 0.000568726 -0.005553868 -0.002709204 -0.004951970 0.008055051 0.000052610 0.000086467 -0.001701344 0.013002483 -0.000688112 0.021099363 -0.002699545 -0.034162570 -0.050695769 0.000053270 0.005749096 0.000196456 0.013295943 -0.003255624 -0.004868591 0.012447175 -0.023710995 0.071017364 0.008335323 0.020256816 0.028227681 0.008676178 0.002150354 0.004009474 -0.010089980 0.001870514 0.001742497 -0.007735266 -0.007606116 -0.005595559 -0.008051040 0.002691459 -0.000618377 -0.000432855 -0.005574249 -0.011476524 -0.005536594 -0.004211998 -0.003523637 -0.004679996 -0.005909995 0.007060597 -0.003766913 0.002858054 0.000055156 0.001189690 -0.004005341 -0.004448487 -0.001039903 -0.003079213 0.004648786 0.001278237 0.005329956 -0.000885865 -0.002817280 -0.001559127 -0.004323834 -0.001108663 -0.001634998 0.004119522 0.000414235 0.005657642 -0.000166568 0.001707820 -0.001516654 0.000491911 0.005549419 0.000146010 0.004144938 -0.000054108 0.000546271 0.002897311 -0.001038114 0.071017364 0.017720749 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1125.21513446176 -1125.21518805190 -0.000053590137 -1125.21518722076 0.000000831138 -1125.21530856175 -0.000121340996 -1125.21530815470 0.000000407050 -1125.21530884656 -0.000000691860 -1125.21530909363 -0.000000247064 -1125.21530911173 -0.000000018106 -1125.21530911277 -0.000000001034 -1125.21530911294 -0.000000000173 -1125.21530911300 -0.000000000057 -1125.21530911298 0.000000000022 -1125.21530911 12 1.120793927642e+03 -4.991969147411e+03 1.572545194714e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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-0.22236 -0.14813 -0.10087 0.14532 -0.22968 0.08222 0.10167 0.42451 -0.19169 0.17628 -0.27111 -0.28550 -0.14044 -0.02630 -0.20954 -0.12543 -0.02499 -0.17133 -0.09870 0.32552 -0.02964 0.37960 0.28345 -0.31402 0.02839 0.07990 -0.18982 0.00865 -0.22345 -0.07523 -0.14312 0.57562 -0.19682 -0.43326 -0.72139 -0.74673 -1.07972 -0.38170 -0.13840 -0.04779 0.14341 0.22235 -0.12599 0.18635 0.33161 -0.40417 0.66317 0.46692 -1.65641 -0.81156 0.44192 -0.34070 0.07069 -0.25509 -0.34107 0.02171 -0.57055 -0.01719 0.33186 0.20335 0.61705 0.17813 0.22761 0.15925 0.21644 -0.00744 -0.12077 -0.05673 0.03303 -0.02382 0.11973 -0.01889 -0.02598 -0.04171 -0.16945 0.03547 -0.03305 0.00705 -0.00241 0.02482 0.03386 -0.02983 -0.04024 -0.00340 -0.00596 0.02463 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 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74383 1.22401 0.97478 1.00980 1.09206 0.92406 1.80039 1.78532 1.80163 0.22711 0.22872 0.22788 0.89736 0.70120 0.90417 0.88019 0.63940 0.94896 1.13251 0.85920 0.97019 0.86359 1.24162 1.07063 1.07203 0.39445 0.26917 0.40695 1.13253 0.85916 0.97450 0.86019 1.21438 1.12001 1.04014 0.36560 0.29596 0.38701 1.15918 0.83104 0.81973 0.73314 0.96017 0.95610 1.17008 0.09230 0.08392 0.43192 1.15925 0.83094 0.82737 0.72505 0.97561 0.95880 1.13907 0.14069 0.02684 0.43309 1.15903 0.83132 0.80971 0.71894 0.93244 1.02380 1.17686 0.10412 0.22008 0.43967 1.17439 0.81415 0.77198 0.18157 0.84846 0.87499 0.82393 -0.05717 -0.13250 0.17400 1.17442 0.81441 0.78891 0.14001 0.84173 0.87047 0.79837 0.12338 0.04923 0.16514 1.17431 0.81426 0.73305 0.64383 0.92315 0.79787 0.91623 0.16146 0.10829 0.11610 1.17432 0.81426 0.73722 0.62770 0.71907 0.99413 0.91955 0.04809 0.14675 0.12532 1.17448 0.81402 0.78800 0.18381 0.90485 0.82737 0.77385 0.00672 0.06005 0.16731 1.17421 0.81408 0.71392 0.75035 0.87837 0.78488 0.94824 0.09821 -0.01338 0.28891 1.17424 0.81438 0.72605 0.68384 0.93199 0.91058 0.86840 0.23857 0.18872 0.13052 1.17424 0.81438 0.72661 0.67934 0.90846 0.93667 0.86615 0.19499 0.23866 0.13891 1.17427 0.81444 0.73412 0.70183 0.86278 0.87412 0.94429 0.14816 0.14578 0.21292 0.51349 0.26003 0.50612 0.21651 0.51041 0.25005 0.50878 0.24255 0.50712 0.22944 0.51302 0.28287 0.50807 0.26196 0.49657 0.17976 0.50900 0.24623 0.50974 0.25443 0.50902 0.27219 0.51035 0.23609 0.51229 0.27101 0.50898 0.23144 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 Cl O O N N N C C C C C C C C C H H H H H H H H H H H H H H -0.010874 -0.280344 -0.249487 -0.237575 -0.216708 -0.415968 0.526194 0.233913 -0.388549 -0.306395 0.299530 -0.437779 -0.667309 -0.678411 -0.612715 0.226477 0.277368 0.239545 0.248667 0.263431 0.204112 0.229978 0.323671 0.244770 0.235831 0.218788 0.253564 0.216695 0.259580 0.00000 -2.25043773e+00 1.44669070e+00 -3.12154593e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7200 3.6771 -0.0793 6.8005 -79.8520 -110.5425 -95.7362 -2.2474 -1.1316 -1.2972 15.5249 -15.1656 -0.3593 -2.2474 -1.1316 -1.2972 -8.6336 71.8283 3.8152 -36.9511 17.9420 4.5728 10.1701 14.8437 -4.5805 2.7816 -2281.0128 -2089.3064 -275.3599 -32.9095 1.7841 -64.8097 29.3834 4.8319 24.3856 -785.9461 -471.3051 -375.1564 2.4197 -7.2923 -15.9546 0 -1125.2153091 5.406E-9 1.041E-4 11.5423654,-11.2752209,-0.2671445,-1.6709156,-0.8412859,-0.9644411 C01 [X(C9H14Cl1N3O2)] -2.2504377 1.4466907 -0.0312155 @ -0.000015314 0.000076962 0.000021499 -0.000054545 0.000055782 0.000123539 -0.000043305 0.000018342 0.000229606 0.000223868 0.000132469 0.000137683 -0.000016438 0.000102719 0.000216020 0.000077187 0.000014575 0.000038914 -0.000407040 -0.000103150 -0.000109928 -0.000012273 0.000033564 -0.000285337 0.000106901 -0.000019599 0.000097248 0.000023397 -0.000008419 0.000096290 0.000028910 -0.000125616 -0.000551289 0.000009841 -0.000127556 0.000147337 -0.000018641 0.000019401 0.000047714 0.000011343 -0.000039556 -0.000049422 0.000057730 0.000038970 -0.000123031 0.000039092 0.000026796 -0.000009127 -0.000027332 -0.000020188 -0.000033362 -0.000020490 -0.000017537 -0.000010803 -0.000006217 0.000023276 -0.000024175 0.000015064 -0.000000463 -0.000026355 0.000003059 -0.000013203 -0.000019320 -0.000002839 0.000015602 -0.000006281 0.000007194 -0.000072713 0.000038888 -0.000009961 0.000000609 0.000015092 -0.000004487 0.000021438 0.000002586 0.000008383 0.000015716 0.000002018 -0.000012553 -0.000020439 0.000024222 0.000015409 -0.000001858 -0.000020981 0.000024054 -0.000025925 0.000030753 217.56819999999988 AuxInfo=1/0/N:13,14,15,9,10,12,7,11,8,1,6,4,5,3,2/CRV:6.3,7.3,8.3,9.3,14.1,15.1/rA:29ClO1O1NNNC3C3CCC3C3CCCHHHHHHHHHHHHHH/rB:;;;;;s4s6;s2s4s5;s4;s5;s3s5;s1s7s11;s9;s10;s6;s9;s9;s10;s10;s13;s13;s13;s6;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000251412 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H14ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 217.56819999999988 0 1 AuxInfo=1/0/N:13,14,15,9,10,12,7,11,8,1,6,4,5,3,2/CRV:6.3,7.3,8.3,9.3,14.1,15.1/rA:29ClO1O1NNNC3C3CCC3C3CCCHHHHHHHHHHHHHH/rB:;;;;;s4s6;s2s4s5;s4;s5;s3s5;s1s7s11;s9;s10;s6;s9;s9;s10;s10;s13;s13;s13;s6;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17381.inp" -scrdir="/scratch/" chk=000251412-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 000251412 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000574 0.000112 0.032789 0.010469 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.486894e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1173.4146926031 186 428 186 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.56819999999988 AuxInfo=1/0/N:13,14,15,9,10,12,7,11,8,1,6,4,5,3,2/CRV:6.3,7.3,8.3,9.3,14.1,15.1/rA:29ClO1O1NNNC3C3CCC3C3CCCHHHHHHHHHHHHHH/rB:;;;;;s4s6;s2s4s5;s4;s5;s3s5;s1s7s11;s9;s10;s6;s9;s9;s10;s10;s13;s13;s13;s6;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.906681 0.000000 3.023363 4.686668 0.000000 4.103308 2.343046 4.123416 0.000000 4.069287 2.342679 2.345307 2.394862 0.000000 3.202623 4.712659 4.894455 2.371850 4.191221 0.000000 2.809938 3.642172 3.681791 1.416299 2.811555 1.384882 0.000000 4.645283 1.267216 3.646397 1.424979 1.397534 3.709536 2.495140 0.000000 5.345243 2.729081 5.606942 1.489211 3.729514 2.801014 2.538093 2.463711 0.000000 5.248478 2.786503 2.765400 3.757783 1.490405 5.680878 4.301731 2.468485 4.927521 0.000000 2.758278 3.679113 1.265405 2.859454 1.441421 3.805846 2.505106 2.520768 4.344607 2.503368 0.000000 1.813165 4.115163 2.421701 2.412548 2.430382 2.478291 1.395431 2.849039 3.794473 3.796903 1.453196 0.000000 5.973381 3.439409 6.449297 2.533253 4.617777 3.379766 3.364988 3.366652 1.543920 5.740089 5.214944 4.606305 0.000000 5.810485 3.419938 3.402304 4.537601 2.512635 6.407161 5.066145 3.289397 5.647238 1.540330 3.319661 4.543851 6.096890 0.000000 3.107753 6.065628 5.438595 3.734220 5.254193 1.473023 2.553907 4.996816 4.156167 6.725509 4.560839 3.137377 4.757968 7.527303 0.000000 5.393402 3.678292 6.046696 2.114648 4.408010 2.513156 2.692218 3.288004 1.104785 5.687437 4.800260 4.025085 2.212483 6.551461 3.623176 0.000000 6.139727 2.251092 5.934213 2.080770 3.815535 3.815818 3.363477 2.461535 1.101396 4.766423 4.716102 4.457982 2.164355 5.551068 5.120993 1.786972 0.000000 6.092224 2.414453 3.751421 3.935284 2.098792 6.080651 4.751631 2.552120 4.853591 1.101879 3.349091 4.499256 5.736199 2.187696 7.191207 5.622155 4.449961 0.000000 5.190886 3.773795 2.358158 4.443495 2.088371 6.110222 4.739537 3.305744 5.708441 1.101797 2.554731 3.974108 6.639538 2.184068 6.969852 6.343485 5.591680 1.805926 0.000000 6.265258 3.030656 6.345906 2.797666 4.406349 4.105363 3.786059 3.187211 2.180369 5.328311 5.176233 4.825216 1.102674 5.456471 5.547070 3.113807 2.477304 5.310837 6.318778 0.000000 5.531978 4.222804 6.461330 2.849860 4.945922 2.949210 3.221289 3.882994 2.226648 6.182142 5.265942 4.438697 1.106518 6.455210 4.229468 2.624263 3.112275 6.355362 7.018005 1.785152 0.000000 6.965084 4.148657 7.499780 3.475188 5.596199 4.145599 4.321206 4.276477 2.181509 6.659655 6.253067 5.623209 1.104825 7.041526 5.403813 2.539799 2.509394 6.532021 7.575983 1.786975 1.787953 0.000000 4.125820 4.750959 5.701519 2.540760 4.696791 1.018503 2.058215 3.947772 2.442633 6.155646 4.547396 3.324674 2.675277 6.785255 2.130284 2.120457 3.526449 6.457003 6.721013 3.539682 2.138393 3.312410 0.000000 5.272639 4.153885 2.962098 4.778877 2.784558 6.320766 5.020169 3.744443 6.018696 2.188658 3.113061 4.293324 6.389136 1.103336 7.333350 6.875156 6.111171 3.104046 2.521427 5.793630 6.564838 7.407371 6.770383 0.000000 6.159796 2.979563 4.155957 4.313107 2.794428 6.293020 5.032511 3.103196 5.218759 2.191429 3.791816 4.783135 5.446247 1.103650 7.544719 6.219977 5.092904 2.530978 3.103506 4.674820 5.851301 6.338323 6.509330 1.800598 0.000000 6.775156 4.176641 4.140011 5.553164 3.460012 7.481081 6.126748 4.233978 6.604771 2.177079 4.256261 5.563330 7.068612 1.105108 8.583287 7.514976 6.393635 2.530231 2.527038 6.376748 7.488712 7.963902 7.863741 1.787580 1.788177 0.000000 2.850949 6.730792 5.594065 4.415655 5.727451 2.158599 3.118287 5.611016 4.950732 7.172295 4.860521 3.419631 5.332165 7.817123 1.103702 4.546533 5.970322 7.764418 7.381374 6.035206 4.629073 6.029844 2.734573 7.473817 7.851579 8.883910 0.000000 4.204263 6.619058 6.479456 4.316501 6.104968 2.097594 3.365242 5.668293 4.381493 7.582629 5.549260 4.155649 4.913743 8.425565 1.104831 3.629033 5.323356 7.944624 7.875019 5.842255 4.390972 5.352023 2.323781 8.304494 8.371898 9.481874 1.798898 0.000000 2.884037 6.162162 5.047132 3.941928 5.104413 2.121986 2.741893 5.041866 4.549928 6.510529 4.296004 2.993166 5.422075 7.465086 1.101119 4.000797 5.381177 6.975185 6.598420 6.164151 5.050821 6.098814 2.966207 7.284547 7.628843 8.467310 1.784827 1.787634 0.000000 C9H14ClN3O2 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 0 217.56819999999988 AuxInfo=1/0/N:13,14,15,9,10,12,7,11,8,1,6,4,5,3,2/CRV:6.3,7.3,8.3,9.3,14.1,15.1/rA:29ClO1O1NNNC3C3CCC3C3CCCHHHHHHHHHHHHHH/rB:;;;;;s4s6;s2s4s5;s4;s5;s3s5;s1s7s11;s9;s10;s6;s9;s9;s10;s10;s13;s13;s13;s6;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6117676 0.5014082 0.2944078 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 37484 LenC2= 6907 LenP2D= 22670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.64D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 180 180 180 180 180 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1124.82302484388 -1123.85860272362 0.964422120260 -1124.67669202401 -0.818089300386 -1125.15135170628 -0.474659682277 -1125.15173674067 -0.000385034382 -1125.21198242377 -0.060245683106 -1125.21455391525 -0.002571491480 -1125.21516132348 -0.000607408232 -1125.21521768952 -0.000056366037 -1125.21522112560 -0.000003436077 -1125.21522319282 -0.000002067219 -1125.21520700637 0.000016186442 -1125.21520707262 -0.000000066243 -1125.21520724991 -0.000000177288 -1125.21520742594 -0.000000176038 -1125.21520747434 -0.000000048394 -1125.21520747696 -0.000000002624 -1125.21520747710 -0.000000000135 -1125.21520747715 -0.000000000053 -1125.21520747716 -0.000000000013 -1125.21520748 20 1.120794269570e+03 -4.991969796490e+03 1.572545626840e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510282. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.47D-15 1.11D-09 XBig12= 3.48D+02 1.05D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.47D-15 1.11D-09 XBig12= 1.87D+02 2.44D+00. 87 vectors produced by pass 2 Test12= 8.47D-15 1.11D-09 XBig12= 7.69D-01 1.56D-01. 87 vectors produced by pass 3 Test12= 8.47D-15 1.11D-09 XBig12= 4.93D-04 1.77D-03. 56 vectors produced by pass 4 Test12= 8.47D-15 1.11D-09 XBig12= 6.61D-08 3.43D-05. 7 vectors produced by pass 5 Test12= 8.47D-15 1.11D-09 XBig12= 4.46D-12 2.26D-07. 2 vectors produced by pass 6 Test12= 8.47D-15 1.11D-09 XBig12= 9.26D-16 4.96D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 413 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.994 5.065 162.423 3.210 -2.091 81.738 288.504 19.789 341.801 14.113 -8.653 126.831 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1605.200S Fri Feb 9 09:16:29 2018 -100.70485 -18.74783 -18.73404 -14.07338 -14.05392 -14.05197 -10.04335 -10.02281 -10.00988 -9.95988 -9.95985 -9.94873 -9.92879 -9.91339 -9.88074 -9.18368 -7.01008 -6.99534 -6.99504 -0.98742 -0.94738 -0.92269 -0.86768 -0.85121 -0.79049 -0.73041 -0.69608 -0.68746 -0.65474 -0.61567 -0.60059 -0.57478 -0.55495 -0.54568 -0.49245 -0.46912 -0.45011 -0.43482 -0.42641 -0.42057 -0.40838 -0.39432 -0.38733 -0.38583 -0.37829 -0.36818 -0.35732 -0.35436 -0.34741 -0.34340 -0.33312 -0.32522 -0.31511 -0.30109 -0.28346 -0.26638 -0.24439 -0.23636 -0.22596 -0.20600 -0.19052 -0.06173 -0.03838 -0.02115 0.02354 0.05665 0.07526 0.07973 0.08265 0.09791 0.10249 0.10742 0.11101 0.11623 0.13659 0.14092 0.14317 0.14830 0.15942 0.16853 0.17156 0.17173 0.17244 0.18107 0.19023 0.19924 0.20540 0.20814 0.21565 0.23650 0.24211 0.24466 0.25160 0.26479 0.27080 0.27436 0.28566 0.28873 0.30574 0.31140 0.32437 0.33326 0.33848 0.35692 0.36677 0.38222 0.38549 0.39146 0.39801 0.40800 0.43068 0.44154 0.44759 0.46360 0.47418 0.48750 0.49919 0.51790 0.52966 0.53728 0.57545 0.58219 0.61113 0.62498 0.66290 0.67457 0.68924 0.71056 0.72651 0.72862 0.77984 0.78440 0.79341 0.82078 0.83952 0.86195 0.87084 0.88470 0.90834 0.91263 0.93403 0.94492 0.95995 0.97193 1.00155 1.01944 1.02867 1.04111 1.05988 1.06941 1.08916 1.09408 1.09813 1.11753 1.12771 1.14995 1.15942 1.18739 1.21705 1.24406 1.26799 1.34132 1.45620 1.49792 1.52894 1.69782 1.72977 5.88820 5.91376 5.96172 8.85559 22.28712 22.39425 22.50076 22.52224 22.53266 22.56684 22.60811 22.63679 22.69489 31.46287 31.49133 31.53097 41.55360 41.57559 217.76127 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 Cl O O N N N C C C C C C C C C H H H H H H H H H H H H H H -0.010830 -0.280395 -0.249463 -0.237594 -0.216638 -0.416034 0.526162 0.233985 -0.388312 -0.306398 0.299416 -0.437659 -0.667405 -0.678442 -0.612837 0.226418 0.277291 0.239577 0.248664 0.263433 0.204099 0.229988 0.323679 0.244775 0.235835 0.218787 0.253583 0.216706 0.259609 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 Cl O O N N N C C C C C C C C C -0.010830 -0.280395 -0.249463 -0.237594 -0.216638 -0.092355 0.526162 0.233985 0.115397 0.181843 0.299416 -0.437659 0.030115 0.020955 0.117062 0.00000 1.91764511e+00 1.86560583e+00 -3.89873115e-03 1.70994051e+02 5.06528999e+00 1.62422567e+02 3.21005989e+00 -2.09071340e+00 8.17380545e+01 -15.3098 -12.0650 -0.0020 -0.0014 -0.0011 1.2408 40.0360 51.5293 68.0808 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.8988 51.3116 68.0021 73.0686 82.1847 112.2972 164.3435 175.1597 188.6627 190.9067 213.8511 225.3824 250.2783 257.3022 327.7479 348.6898 358.0196 371.4620 378.5714 399.3890 445.1419 463.3863 506.0635 524.7873 612.0461 651.0302 699.2094 708.0073 728.5353 758.1523 799.5393 805.8640 851.2530 957.8984 984.3963 1012.3501 1056.5472 1079.2193 1084.6002 1095.6937 1117.4062 1145.8000 1180.5161 1192.0993 1209.8454 1224.5396 1294.4990 1312.5712 1343.5476 1344.1765 1374.1432 1387.4613 1389.8007 1393.2555 1442.5110 1443.9470 1461.5823 1465.8376 1470.6859 1472.2741 1482.0423 1482.1711 1487.2891 1527.6772 1573.2415 1617.6938 1635.1682 2981.1268 2991.9488 2992.7254 3021.6021 3043.8984 3067.6113 3077.6006 3089.8716 3093.5050 3094.5597 3106.6403 3111.7535 3119.6660 3580.1717 3.4390 2.8885 4.4763 3.5706 3.9228 4.1075 5.1371 2.6457 1.0403 1.1913 1.2393 4.8930 5.2709 3.8564 5.9180 2.5110 3.6977 5.5881 3.8333 3.7178 6.1339 1.5280 3.8292 3.9529 6.9260 7.9337 10.4169 2.7432 8.8186 1.8558 1.9796 1.5922 2.9442 2.5477 2.7049 2.9840 2.8535 2.5178 2.0200 2.0199 1.2802 1.7728 3.8549 2.4983 4.2827 3.9182 1.5243 1.9554 1.5988 1.4865 1.7231 1.2516 1.4784 1.2646 1.1681 1.1139 1.0525 1.0643 1.0918 1.0459 1.0535 1.1423 1.0555 1.5499 8.8824 9.0050 8.0324 1.0388 1.0345 1.0353 1.0639 1.0599 1.0972 1.1025 1.0986 1.1012 1.0982 1.1016 1.1005 1.1059 1.0759 0.0032 0.0045 0.0122 0.0112 0.0156 0.0305 0.0817 0.0478 0.0218 0.0256 0.0334 0.1464 0.1945 0.1504 0.3745 0.1799 0.2793 0.4543 0.3237 0.3494 0.7161 0.1933 0.5778 0.6414 1.5286 1.9812 3.0006 0.8102 2.7577 0.6285 0.7456 0.6092 1.2570 1.3773 1.5443 1.8018 1.8767 1.7278 1.4001 1.4288 0.9418 1.3713 3.1653 2.0918 3.6934 3.4616 1.5050 1.9849 1.7003 1.5824 1.9170 1.4196 1.6825 1.4463 1.4321 1.3683 1.3247 1.3474 1.3913 1.3357 1.3633 1.4785 1.3757 2.1311 12.9531 13.8844 12.6538 5.4392 5.4561 5.4631 5.7230 5.7862 6.0832 6.1524 6.1795 6.2092 6.1965 6.2642 6.2784 6.3411 8.1252 1.6225 0.7988 1.5416 0.7222 3.3642 1.8606 2.5513 0.7121 0.1946 0.8354 0.7193 0.6566 3.8290 1.5432 3.2986 21.7424 4.7726 17.2526 11.0048 17.0368 4.4899 81.1168 3.4074 16.3862 9.6680 3.0512 0.2908 9.7652 30.5476 6.5399 52.0088 3.6747 7.5974 10.0293 0.5689 36.5372 14.1728 2.8210 9.6211 14.8379 5.6219 17.0398 16.3566 24.2012 30.1554 48.8629 70.5799 15.4416 27.2713 20.8139 46.0207 14.4302 24.9093 42.4222 53.5330 45.8019 12.2118 23.4699 54.3566 11.6831 7.5112 23.2533 13.6562 182.9200 311.6555 544.9204 317.1716 22.0724 80.0055 13.6441 25.2612 13.9872 28.6260 24.5916 37.5145 11.4701 17.0637 11.4382 14.4217 7.5770 41.0496 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.04 0.04 0.06 -0.03 -0.03 -0.04 0.01 -0.01 0.12 -0.02 0.01 0.02 0.00 -0.02 -0.01 0.00 0.01 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