Gaussian 09 GINC-KIMIK2075 CBGUSER 000221208 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 209.59079999999994 0 1 AuxInfo=1/0/N:13,11,10,9,14,7,12,15,6,5,8,1,4,3,2/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:27ClNN2NC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2;s5;s2;s3s6;s4s7;s5;s6;s8;s11;s3s10;s1s12s13;s7;s7;s2;s9;s9;s10;s11;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4949.inp" -scrdir="/scratch/" chk=000221208.chk nprocshared=4 mem=3GB #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 000221208 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 35 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 34.9688527 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 3 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 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 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 5 7 18 8 14 9 26 27 6 10 8 11 9 16 17 12 19 20 14 21 13 22 15 23 15 24 25 1.7267 1.3845 1.4803 1.0138 1.3887 1.3372 1.4799 1.0151 1.0152 1.4532 1.3978 1.4271 1.426 1.5463 1.1156 1.1156 1.4347 1.1148 1.1148 1.4155 1.0821 1.3737 1.0909 1.3689 1.0929 1.4222 1.089 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 8 9 9 26 2 2 6 5 5 8 2 2 2 9 9 16 3 3 6 4 4 4 7 7 19 5 5 14 6 6 13 8 8 15 11 11 15 3 3 10 1 1 12 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 18 18 14 26 27 27 6 10 10 8 11 11 9 16 17 16 17 17 6 12 12 7 19 20 19 20 20 14 21 21 13 22 22 15 23 23 15 24 24 10 25 25 12 13 13 122.5591 120.0254 117.414 117.8902 111.4067 111.4042 107.6584 118.9529 122.3132 118.7339 117.2921 123.9534 118.7545 110.2918 109.5722 109.5394 110.3022 110.2662 106.8024 122.818 117.4575 119.7245 113.7425 107.988 107.9735 110.2974 110.3194 106.2049 119.2188 122.0159 118.7653 121.2586 119.2648 119.4766 118.7473 118.5144 122.7383 118.8891 121.6237 119.4872 124.0471 116.292 119.6609 119.7245 117.6495 122.6259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 18 18 5 5 5 18 18 18 14 14 8 8 26 26 26 27 27 27 2 2 10 10 2 2 6 6 5 5 11 11 5 5 8 8 2 2 2 16 16 16 17 17 17 3 3 6 6 5 5 21 21 6 6 22 22 8 8 23 23 11 11 24 24 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 5 7 7 7 7 7 7 8 8 14 14 9 9 9 9 9 9 6 6 6 6 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 6 10 6 10 9 16 17 9 16 17 6 12 10 25 7 19 20 7 19 20 8 11 8 11 14 21 14 21 3 12 3 12 13 22 13 22 4 19 20 4 19 20 4 19 20 15 23 15 23 3 25 3 25 15 24 15 24 1 13 1 13 1 12 1 12 -179.9129 0.1312 -0.3704 179.6738 -179.1513 59.2427 -57.6116 1.2949 -120.3111 122.8346 -0.0076 179.9911 -0.0031 -179.9948 60.0632 -177.1675 -62.7238 -60.1768 62.5925 177.0362 -179.9297 0.0617 0.0277 -179.9809 179.918 -0.0857 -0.0379 179.9584 -0.0049 179.9965 -179.9968 0.0046 -179.9959 -0.0004 -0.0046 179.9909 179.9936 58.5007 -58.516 -58.8344 179.6728 62.656 58.8862 -62.6066 -179.6234 179.9991 0.0005 -0.0022 179.9992 0.0265 -179.982 -179.97 0.0215 0.0021 179.9993 -179.9934 0.0039 179.9996 -0.0004 -0.0018 179.9982 -179.9996 0.0005 0.0032 -179.9968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 162 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 27 27 27 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= 7021 NPrTT= 35330 LenC2= 6221 LenP2D= 20755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.67D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00618 0.00635 0.00842 0.01153 0.01575 0.01661 0.01739 0.01796 0.01866 0.01897 0.01966 0.01970 0.01997 0.02076 0.02081 0.02126 0.02178 0.02190 0.02292 0.03824 0.04255 0.05300 0.05454 0.08854 0.09565 0.12601 0.13055 0.14467 0.15917 0.16000 0.16000 0.16009 0.16013 0.16073 0.16293 0.19541 0.21995 0.22085 0.22347 0.22430 0.22785 0.24377 0.24945 0.25013 0.25415 0.26351 0.28157 0.29661 0.31740 0.32013 0.32097 0.32209 0.32595 0.33811 0.34499 0.34636 0.34759 0.35103 0.35925 0.37271 0.39068 0.39727 0.41392 0.42500 0.43184 0.45050 0.45121 0.45846 0.46019 0.47316 0.48725 0.49561 0.54444 0.56109 RFO step: Lambda=-1.09691342D-06. 1 2 3 0.00117978 0.00000308 0.00000000 0.00000937 0.00000891 0.00000891 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 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 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 3.45247 2.61301 2.77333 1.92570 2.62934 2.55142 2.76545 1.93055 1.93053 2.75321 2.67226 2.73906 2.70254 2.93926 2.09973 2.09943 2.70869 2.09383 2.09400 2.68493 2.06441 2.64350 2.07279 2.62602 2.06462 2.68778 2.06582 2.07353 2.16398 2.07543 2.04375 2.02579 2.02559 2.02554 1.98125 2.11078 2.12314 2.04926 2.05442 2.15802 2.07074 1.92994 1.92779 1.92701 1.90361 1.90357 1.87072 2.16097 2.04060 2.08161 2.00369 1.89502 1.89495 1.90105 1.90102 1.86311 2.09067 2.11442 2.07810 2.12187 2.11479 2.04652 2.08699 2.05588 2.14031 2.06973 2.11409 2.09937 2.18525 2.01936 2.07857 2.08725 2.06051 2.13543 -3.14108 0.00078 -0.00656 3.13530 -3.13881 1.03551 -1.03052 0.00973 -2.09913 2.11803 -0.00009 -3.14156 -0.00043 3.14150 1.19539 -2.95582 -0.93649 -1.19886 0.93312 2.95244 3.14101 -0.00068 -0.00084 3.14066 -3.14146 -0.00040 0.00039 3.14145 0.00072 -3.14099 -3.14078 0.00069 3.14107 -0.00129 -0.00062 3.14021 -3.14051 1.01397 -1.01191 -1.01732 3.13716 1.11127 1.02049 -1.10822 -3.13410 3.14122 -0.00028 -0.00026 3.14143 0.00028 3.14152 -3.14079 0.00045 0.00010 3.14140 -3.14075 0.00054 3.14154 -0.00027 -0.00015 3.14122 -3.14146 0.00036 0.00043 -3.14095 -0.00035 0.00008 0.00004 0.00000 0.00001 -0.00007 0.00004 0.00005 0.00005 0.00005 0.00007 0.00002 0.00013 -0.00005 -0.00004 -0.00003 0.00000 -0.00002 -0.00002 0.00015 0.00004 -0.00003 0.00001 0.00021 0.00003 0.00024 0.00006 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00003 0.00003 0.00000 0.00004 0.00001 -0.00005 0.00003 0.00000 -0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00005 0.00003 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00014 -0.00009 -0.00005 0.00015 -0.00001 -0.00014 0.00002 0.00002 -0.00005 0.00021 0.00007 -0.00027 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 0.00004 -0.00003 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00180 0.00018 0.00047 -0.00008 -0.00027 -0.00034 -0.00083 -0.00022 -0.00023 0.00023 -0.00030 -0.00033 0.00031 -0.00011 -0.00003 -0.00002 0.00018 0.00013 0.00011 0.00028 -0.00002 -0.00040 -0.00006 0.00002 -0.00002 0.00052 0.00003 0.00000 -0.00038 0.00048 -0.00010 0.00039 0.00123 0.00120 0.00112 -0.00020 -0.00008 0.00029 -0.00020 0.00016 0.00004 -0.00018 -0.00022 -0.00012 0.00025 0.00020 0.00008 -0.00006 0.00001 0.00005 0.00008 0.00028 0.00027 -0.00012 -0.00008 -0.00048 -0.00021 0.00011 0.00011 -0.00011 -0.00062 0.00073 0.00013 0.00001 -0.00013 0.00029 0.00023 -0.00052 -0.00020 0.00006 0.00014 0.00040 -0.00001 -0.00039 0.00003 0.00000 0.00050 0.00047 -0.00002 -0.00008 0.00003 -0.00049 -0.00054 -0.00043 0.00001 -0.00001 0.00005 0.00001 0.00277 0.00288 0.00261 -0.00247 -0.00236 -0.00263 0.00006 0.00004 0.00010 0.00008 -0.00001 0.00003 -0.00005 -0.00001 -0.00009 -0.00007 -0.00007 -0.00005 0.00006 0.00012 0.00004 0.00010 -0.00002 -0.00035 0.00033 -0.00024 -0.00057 0.00010 0.00011 -0.00022 0.00046 0.00005 0.00004 0.00003 0.00002 -0.00003 0.00001 -0.00007 -0.00003 0.00000 0.00002 -0.00006 -0.00005 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00003 -0.00002 -0.00004 -0.00027 0.00006 -0.00015 0.00004 0.00017 0.00007 0.00018 -0.00009 -0.00008 -0.00011 0.00035 0.00016 0.00004 0.00003 -0.00012 -0.00009 -0.00012 -0.00008 -0.00007 0.00013 0.00006 0.00009 0.00005 0.00029 0.00010 0.00020 0.00014 -0.00001 0.00041 -0.00023 -0.00018 -0.00031 0.00082 0.00088 0.00075 0.00016 0.00021 -0.00037 0.00028 -0.00011 -0.00017 0.00012 0.00004 0.00001 -0.00016 -0.00015 0.00014 0.00008 -0.00011 0.00002 0.00023 0.00018 0.00022 -0.00030 -0.00033 -0.00001 0.00012 0.00004 -0.00016 -0.00004 0.00025 -0.00021 0.00047 -0.00039 -0.00008 0.00049 -0.00004 -0.00044 0.00019 0.00015 -0.00035 0.00054 0.00023 -0.00077 -0.00009 -0.00012 0.00060 0.00057 -0.00025 -0.00015 -0.00035 -0.00092 -0.00083 -0.00103 -0.00001 0.00000 0.00003 0.00006 0.00185 0.00176 0.00196 -0.00153 -0.00162 -0.00142 0.00006 0.00012 0.00008 0.00014 -0.00004 0.00000 -0.00006 -0.00002 -0.00005 -0.00005 -0.00011 -0.00011 0.00004 0.00014 0.00011 0.00020 -0.00027 -0.00043 -0.00007 -0.00025 -0.00041 -0.00006 -0.00025 -0.00042 -0.00006 0.00003 0.00002 0.00003 0.00002 0.00001 -0.00002 -0.00003 -0.00006 -0.00003 0.00002 -0.00012 -0.00007 0.00002 0.00005 0.00003 0.00006 -0.00002 -0.00006 -0.00007 -0.00010 -0.00207 0.00024 0.00032 -0.00003 -0.00010 -0.00027 -0.00065 -0.00032 -0.00031 0.00012 0.00005 -0.00017 0.00035 -0.00008 -0.00015 -0.00011 0.00006 0.00006 0.00004 0.00041 0.00004 -0.00031 0.00000 0.00031 0.00008 0.00072 0.00017 -0.00002 0.00004 0.00025 -0.00028 0.00007 0.00210 0.00213 0.00194 -0.00004 0.00012 -0.00008 0.00008 0.00005 -0.00013 -0.00005 -0.00019 -0.00011 0.00009 0.00005 0.00022 0.00002 -0.00009 0.00007 0.00031 0.00046 0.00048 -0.00043 -0.00040 -0.00049 -0.00009 0.00015 -0.00006 -0.00016 -0.00037 0.00053 0.00060 -0.00039 -0.00021 0.00078 0.00018 -0.00096 -0.00001 0.00021 -0.00020 0.00094 0.00022 -0.00116 -0.00006 -0.00012 0.00110 0.00104 -0.00027 -0.00023 -0.00032 -0.00141 -0.00137 -0.00146 0.00001 -0.00001 0.00008 0.00007 0.00461 0.00462 0.00456 -0.00398 -0.00397 -0.00403 0.00012 0.00016 0.00018 0.00022 -0.00005 0.00003 -0.00011 -0.00003 -0.00013 -0.00012 -0.00017 -0.00016 0.00010 0.00026 0.00014 0.00030 -0.00028 -0.00078 0.00025 -0.00049 -0.00098 0.00005 -0.00014 -0.00064 0.00040 0.00008 0.00006 0.00006 0.00004 -0.00002 -0.00001 -0.00010 -0.00009 -0.00002 0.00004 -0.00018 -0.00012 0.00001 0.00006 0.00003 0.00008 -0.00003 -0.00008 -0.00009 -0.00014 3.45040 2.61324 2.77365 1.92566 2.62924 2.55115 2.76481 1.93023 1.93022 2.75333 2.67232 2.73889 2.70289 2.93918 2.09958 2.09932 2.70875 2.09389 2.09404 2.68534 2.06445 2.64319 2.07278 2.62633 2.06470 2.68850 2.06599 2.07352 2.16401 2.07568 2.04348 2.02586 2.02770 2.02767 1.98320 2.11074 2.12327 2.04918 2.05451 2.15806 2.07062 1.92989 1.92761 1.92690 1.90371 1.90362 1.87094 2.16099 2.04051 2.08168 2.00400 1.89548 1.89543 1.90063 1.90062 1.86263 2.09058 2.11456 2.07804 2.12172 2.11442 2.04704 2.08759 2.05549 2.14010 2.07050 2.11427 2.09841 2.18525 2.01957 2.07837 2.08819 2.06073 2.13426 -3.14114 0.00066 -0.00545 3.13634 -3.13908 1.03528 -1.03083 0.00832 -2.10050 2.11657 -0.00008 -3.14157 -0.00035 3.14157 1.20000 -2.95119 -0.93194 -1.20284 0.92915 2.94841 3.14113 -0.00051 -0.00066 3.14088 -3.14151 -0.00038 0.00028 3.14141 0.00059 -3.14111 -3.14096 0.00053 3.14117 -0.00103 -0.00048 3.14051 -3.14079 1.01319 -1.01166 -1.01781 3.13617 1.11132 1.02035 -1.10886 -3.13371 3.14129 -0.00022 -0.00020 3.14147 0.00025 3.14151 -3.14089 0.00037 0.00008 3.14144 -3.14093 0.00043 3.14156 -0.00021 -0.00012 3.14130 -3.14149 0.00028 0.00034 -3.14109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000354 0.000062 0.006629 0.001179 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.481784e-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 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 5 7 18 8 14 9 26 27 6 10 8 11 9 16 17 12 19 20 14 21 13 22 15 23 15 24 25 1.827 1.3827 1.4676 1.019 1.3914 1.3502 1.4634 1.0216 1.0216 1.4569 1.4141 1.4494 1.4301 1.5554 1.1111 1.111 1.4334 1.108 1.1081 1.4208 1.0924 1.3989 1.0969 1.3896 1.0925 1.4223 1.0932 1.0973 -DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 5 5 7 8 9 9 26 2 2 6 5 5 8 2 2 2 9 9 16 3 3 6 4 4 4 7 7 19 5 5 14 6 6 13 8 8 15 11 11 15 3 3 10 1 1 12 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 18 18 14 26 27 27 6 10 10 8 11 11 9 16 17 16 17 17 6 12 12 7 19 20 19 20 20 14 21 21 13 22 22 15 23 23 15 24 24 10 25 25 12 13 13 123.9868 118.9135 117.0985 116.0692 116.058 116.0546 113.5175 120.9389 121.6471 117.414 117.7099 123.6452 118.6449 110.5773 110.4544 110.4097 109.069 109.0664 107.1846 123.8147 116.918 119.2673 114.803 108.5765 108.5725 108.9224 108.9205 106.7485 119.7864 121.1472 119.0664 121.5744 121.1688 117.2568 119.5758 117.7932 122.631 118.5866 121.1284 120.285 125.2058 115.7008 119.0935 119.5905 118.0585 122.3509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003 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 7 7 18 18 5 5 5 18 18 18 14 14 8 8 26 26 26 27 27 27 2 2 10 10 2 2 6 6 5 5 11 11 5 5 8 8 2 2 2 16 16 16 17 17 17 3 3 6 6 5 5 21 21 6 6 22 22 8 8 23 23 11 11 24 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 5 5 7 7 7 7 7 7 8 8 14 14 9 9 9 9 9 9 6 6 6 6 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 6 10 6 10 9 16 17 9 16 17 6 12 10 25 7 19 20 7 19 20 8 11 8 11 14 21 14 21 3 12 3 12 13 22 13 22 4 19 20 4 19 20 4 19 20 15 23 15 23 3 25 3 25 15 24 15 24 1 13 1 13 1 12 1 -179.9705 0.0447 -0.3756 179.6396 -179.8406 59.3304 -59.0442 0.5578 -120.2713 121.3541 -0.0051 -179.9983 -0.0247 179.9948 68.4908 -169.3558 -53.6572 -68.6897 53.4638 169.1624 179.9664 -0.0389 -0.0482 179.9465 -179.9922 -0.0232 0.0225 179.9916 0.0415 -179.9655 -179.9535 0.0396 179.9699 -0.0738 -0.0354 179.9209 -179.9378 58.0962 -57.9784 -58.2881 179.7458 63.6712 58.4698 -63.4962 -179.5708 179.9786 -0.016 -0.0149 179.9905 0.0158 179.9957 -179.9538 0.026 0.006 179.9891 -179.952 0.0312 179.9973 -0.0156 -0.0084 179.9788 -179.9923 0.0204 0.0244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 209.59079999999994 AuxInfo=1/0/N:13,11,10,9,14,7,12,15,6,5,8,1,4,3,2/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:27ClNN2NC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2;s5;s2;s3s6;s4s7;s5;s6;s8;s11;s3s10;s1s12s13;s7;s7;s2;s9;s9;s10;s11;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.794655 0.000000 5.094231 4.233135 0.000000 10.524630 3.817892 7.718409 0.000000 5.979239 1.384510 2.848727 5.029113 0.000000 4.527133 2.444709 2.472441 6.261356 1.453199 0.000000 8.261880 1.480270 5.192235 2.534572 2.512761 3.829809 0.000000 4.012603 3.723544 1.388669 7.482182 2.459690 1.427059 4.972439 0.000000 9.073340 2.483947 6.610708 1.479912 3.804793 4.911254 1.546333 6.206100 0.000000 6.726206 2.437145 2.431331 5.391023 1.397796 2.453296 2.929085 2.779849 4.446999 0.000000 3.975120 2.920024 3.748997 6.557477 2.541679 1.426016 4.398905 2.455185 5.099698 3.786427 0.000000 2.683214 4.918161 2.413291 8.731492 3.782153 2.474895 6.268590 1.434681 7.385053 4.214181 2.824416 0.000000 2.698831 4.293098 4.214163 7.901593 3.790570 2.440009 5.772431 2.826385 6.433303 4.891951 1.373723 2.448709 0.000000 6.302075 3.713359 1.337206 6.798432 2.426783 2.787666 4.344146 2.335336 5.855663 1.415531 4.210874 3.631278 5.010916 0.000000 1.726728 5.106907 3.658980 8.878252 4.252595 2.800918 6.562269 2.412765 7.447646 5.036140 2.407840 1.368934 1.422245 4.747138 0.000000 8.634443 2.131227 5.218534 2.803564 2.822634 4.183243 1.115586 5.176042 2.198358 2.904055 4.902878 6.516294 6.249480 4.255421 6.928404 0.000000 8.632454 2.130846 5.199686 2.803413 2.811572 4.176974 1.115635 5.164258 2.197931 2.880510 4.905050 6.507394 6.251610 4.231639 6.925283 1.791290 0.000000 6.534992 1.013801 4.813358 4.011923 2.085510 2.624998 2.144967 4.037161 2.543708 3.347244 2.559878 5.022970 3.890439 4.511469 4.934248 2.873246 2.885240 0.000000 8.924211 2.736588 6.861932 2.109976 4.060713 4.994099 2.197731 6.332361 1.114834 4.857673 4.996175 7.416757 6.267567 6.222747 7.359008 3.123940 2.561581 2.545357 0.000000 8.926199 2.737025 6.876757 2.109744 4.068742 4.999585 2.197968 6.342343 1.114774 4.872249 4.994020 7.424854 6.265394 6.239563 7.362061 2.562724 3.123801 2.531543 1.783040 0.000000 7.804038 2.723295 3.382030 4.840738 2.174510 3.454436 2.622168 3.859882 4.158870 1.082084 4.703073 5.293384 5.888111 2.156116 6.107348 2.406003 2.375746 3.730573 4.697712 4.713738 0.000000 4.832368 2.605827 4.641561 5.874637 2.782531 2.178193 3.997552 3.442727 4.394972 4.164861 1.090900 3.915295 2.133541 4.880150 3.400804 4.611454 4.619488 1.907407 4.204264 4.195201 4.917981 0.000000 2.875296 5.866632 2.610912 9.652625 4.638024 3.454730 7.150301 2.179399 8.348944 4.817200 3.917169 1.092904 3.452183 3.943977 2.164861 7.326651 7.315056 6.054984 8.413422 8.423864 5.863666 5.008068 0.000000 2.820224 4.971885 5.302201 8.350346 4.691871 3.437205 6.423126 3.914975 6.870517 5.882725 2.154520 3.418204 1.089033 6.084452 2.175677 6.957694 6.963635 4.384064 6.608586 6.602128 6.839822 2.481643 4.333738 0.000000 7.167268 4.610263 2.073038 7.317858 3.421755 3.886383 4.997838 3.318734 6.542111 2.179649 5.308782 4.485719 6.071687 1.098902 5.698741 4.775279 4.747852 5.481280 6.975104 6.994505 2.480072 5.969946 4.592527 7.152407 0.000000 10.847910 4.124180 7.794881 1.015150 5.224916 6.514930 2.770810 7.664241 2.077817 5.431216 6.919744 8.953323 8.272130 6.805131 9.181776 2.618231 3.128824 4.435509 2.972568 2.431987 4.785403 6.306625 9.833664 8.773677 7.239420 0.000000 10.846910 4.124605 7.784122 1.015154 5.220156 6.511848 2.771606 7.657632 2.077791 5.420578 6.921589 8.948004 8.274004 6.792396 9.180114 3.129875 2.618916 4.443040 2.431367 2.972322 4.772486 6.312334 9.826408 8.778290 7.223795 1.638986 0.000000 1.1638216 0.2322178 0.1942720 -9.96165 -9.95251 -9.94816 -9.94307 -9.93198 -9.92517 -9.92453 -9.92086 -9.91060 -9.90334 -9.18596 -7.01121 -6.99792 -6.99726 -0.88291 -0.85749 -0.82699 -0.82618 -0.76808 -0.72786 -0.69257 -0.67580 -0.66483 -0.59569 -0.58689 -0.56222 -0.55379 -0.50529 -0.47944 -0.47443 -0.46873 -0.43873 -0.42486 -0.41543 -0.40921 -0.40249 -0.39832 -0.38313 -0.37890 -0.37476 -0.36000 -0.34508 -0.33347 -0.32960 -0.32187 -0.29901 -0.28472 -0.27053 -0.23745 -0.21956 -0.20216 -0.19325 -0.18789 -0.07486 -0.04892 -0.01277 0.01653 0.03074 0.04346 0.05412 0.08153 0.09391 0.10877 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70476 -14.03396 -13.99356 -13.98028 -9.96735 -9.96165 -9.95251 -9.94816 -9.94307 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2.648743 2.134176 4.080973 2.538547 3.353090 2.600634 5.064300 3.956566 4.527935 4.992215 2.870834 2.875551 0.000000 9.059004 2.715063 6.900767 2.098185 4.042532 4.994931 2.182811 6.353449 1.108010 4.859290 5.008057 7.433688 6.305419 6.231032 7.390718 3.096898 2.531086 2.515188 0.000000 9.057041 2.714145 6.902542 2.098201 4.043168 4.994617 2.182852 6.353897 1.108099 4.861859 5.006161 7.433369 6.303145 6.233777 7.389231 2.532412 3.096791 2.507379 1.778537 0.000000 7.932755 2.715479 3.418773 4.866805 2.188879 3.462295 2.626768 3.872362 4.172652 1.092441 4.717972 5.304968 5.926116 2.172611 6.140596 2.420444 2.414370 3.727552 4.692052 4.695417 0.000000 4.930313 2.685408 4.699987 5.926595 2.818419 2.207292 4.064212 3.483830 4.463181 4.212515 1.096871 3.931939 2.136689 4.922491 3.407610 4.688851 4.688680 1.985049 4.243435 4.240902 4.973297 0.000000 2.957478 5.899366 2.587273 9.680613 4.655763 3.465125 7.172546 2.169941 8.382955 4.813051 3.928098 1.092548 3.465281 3.930937 2.182220 7.363177 7.361237 6.092512 8.427095 8.427193 5.869614 5.024423 0.000000 2.910711 5.032293 5.340591 8.388405 4.716899 3.464098 6.470737 3.951569 6.925425 5.910687 2.175550 3.445119 1.093182 6.109286 2.187750 7.017940 7.018234 4.444987 6.641910 6.638887 6.875827 2.466669 4.361469 0.000000 7.266978 4.614049 2.076499 7.348322 3.440592 3.888590 5.007765 3.309423 6.561220 2.176867 5.314495 4.482045 6.094061 1.097265 5.718200 4.798161 4.792895 5.488257 6.974703 6.978241 2.485067 6.010237 4.582893 7.177302 0.000000 11.094998 4.229542 8.000566 1.021602 5.366442 6.653972 2.909142 7.831924 2.121021 5.612971 7.040135 9.107090 8.412491 6.994582 9.333142 2.754956 3.264033 4.503972 2.995158 2.435939 4.968207 6.440314 9.990130 8.890516 7.426663 0.000000 11.097001 4.231004 8.000806 1.021591 5.367280 6.655160 2.910531 7.832835 2.120975 5.612769 7.041804 9.108376 8.414394 6.994238 9.334884 3.264127 2.757984 4.508381 2.434831 2.994959 4.967466 6.441906 9.991261 8.892612 7.425766 1.708864 0.000000 1.1500686 0.2259935 0.1895408 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= 176 176 176 176 176 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 35330 LenC2= 6205 LenP2D= 20643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.16D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 175 176 176 176 176 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1049.55881603933 -1049.61131336902 -0.052497329697 -1049.74698346347 -0.135670094443 -1049.23987496731 0.507108496162 -1049.73799517942 -0.498120212118 -1049.80353427941 -0.065539099982 -1049.80366785107 -0.000133571665 -1049.80374911652 -0.000081265449 -1049.80375478237 -0.000005665848 -1049.80362782867 0.000126953696 -1049.80362791996 -0.000000091286 -1049.80362791311 0.000000006850 -1049.80362811000 -0.000000196897 -1049.80362812287 -0.000000012871 -1049.80362812331 -0.000000000435 -1049.80362812339 -0.000000000085 -1049.80362812339 0.000000000002 -1049.80362812 17 1.046051742173e+03 -4.461497545626e+03 1.367176361673e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.98686793e+00 4.82462012e-01 -1.64761263e-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 17 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 -0.043254244 0.014840743 0.000093726 0.011023004 -0.010852446 0.000055194 -0.015047060 -0.004829865 0.000051223 -0.008565629 0.003576760 0.000013094 0.001339657 0.019316963 -0.000008085 0.005083906 -0.000047440 -0.000007504 -0.010400906 0.001311866 0.000041387 -0.006244487 -0.010564716 0.000009708 0.003376919 0.006911665 0.000231104 0.000648538 -0.006873401 0.000003258 0.018413259 -0.005291688 -0.000041247 0.010421312 -0.017899205 -0.000008068 -0.010368495 0.004915001 0.000013976 0.002633788 -0.002179723 -0.000004321 0.023393160 0.004922492 -0.000062835 0.001070998 0.002373658 0.001477795 0.000938307 0.002643430 -0.001490743 -0.000708403 0.003067277 -0.000023932 -0.000150872 -0.003894564 -0.003128491 -0.000169555 -0.003911191 0.002914471 0.006930137 -0.001758321 -0.000053109 -0.000180514 0.005442609 0.000009240 0.000912478 -0.000443442 -0.000003127 -0.000567605 0.003157349 -0.000001439 -0.000116455 0.001043120 -0.000005226 0.004815220 -0.002312710 -0.012901566 0.004773540 -0.002664220 0.012825514 0.043254244 0.008244532 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1049.81177877971 -1049.81180294836 -0.000024168644 -1049.81180138448 0.000001563873 -1049.81180450931 -0.000003124826 -1049.81180468836 -0.000000179056 -1049.81180472424 -0.000000035874 -1049.81180472871 -0.000000004473 -1049.81180472884 -0.000000000130 -1049.81180472884 -0.000000000001 -1049.81180472886 -0.000000000015 -1049.81180473 10 1.045589880480e+03 -4.440698040432e+03 1.357129419096e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.699994 -14.036680 -13.991884 -13.984407 -9.970468 -9.968555 -9.948645 -9.948395 -9.946495 -9.933469 -9.930250 -9.928394 -9.924719 -9.914381 -9.906703 -9.178993 -7.004732 -6.991078 -6.990676 -0.883591 -0.855546 -0.818561 -0.804203 -0.758181 -0.726879 -0.689701 -0.673515 -0.664591 -0.593063 -0.587601 -0.562200 -0.551603 -0.503444 -0.478836 -0.478185 -0.465389 -0.436626 -0.424218 -0.418348 -0.407289 -0.402334 -0.398438 -0.379089 -0.375282 -0.372204 -0.356677 -0.340757 -0.332470 -0.325574 -0.318906 -0.298971 -0.278873 -0.266169 -0.236433 -0.221509 -0.199153 -0.195556 -0.187861 -0.078027 -0.051604 -0.015482 -0.013978 0.026046 0.039276 0.052842 0.085126 0.092438 0.106255 0.111538 0.113575 0.126958 0.130081 0.144512 0.154270 0.160488 0.161277 0.165549 0.178235 0.182195 0.193415 0.196774 0.219679 0.231036 0.242719 0.245864 0.257765 0.262933 0.273339 0.277168 0.278819 0.293253 0.303710 0.306835 0.322139 0.325358 0.336204 0.345422 0.348183 0.350850 0.358394 0.363847 0.370671 0.386801 0.391039 0.393687 0.400511 0.406215 0.420484 0.424559 0.435010 0.451235 0.465378 0.473670 0.480692 0.501909 0.522767 0.530027 0.533591 0.547615 0.576419 0.610410 0.615184 0.617833 0.621919 0.648136 0.663217 0.667713 0.673589 0.674274 0.701152 0.727937 0.747246 0.773956 0.794063 0.812120 0.858966 0.872644 0.917710 0.925153 0.931081 0.940231 0.952100 0.954092 0.972038 0.988573 1.009345 1.024021 1.046033 1.063114 1.073505 1.087203 1.124752 1.144277 1.159306 1.201373 1.222551 1.276188 1.319816 1.382448 1.406192 1.421920 1.483800 1.509358 5.877933 5.911915 5.913456 8.809332 22.256643 22.468049 22.505934 22.537593 22.571154 22.598812 22.612306 22.674258 22.698156 22.721914 22.775256 31.441982 31.519285 31.562941 217.710650 137.016899 22.045952 22.050018 22.046029 15.956105 15.956420 15.958644 15.959294 15.954150 15.955209 15.952940 15.954664 15.954665 15.953226 15.953826 21.398110 20.479125 20.497488 20.497601 1.805975 1.830698 1.801571 2.001954 2.160252 1.809163 1.680513 1.823484 1.795591 1.454578 1.645669 1.631509 1.550829 1.375025 1.414328 1.100306 1.478416 1.485792 1.523561 1.112972 1.454562 1.419961 1.425745 1.619561 1.012166 1.504422 1.305033 1.188518 1.502485 1.257306 1.674085 1.254797 1.711737 2.394729 1.240013 1.678195 1.890351 1.690540 1.548181 1.538426 1.532144 1.682052 2.626968 1.388495 1.720905 1.193131 1.140362 1.264439 1.343056 1.192668 1.356394 1.970613 1.275707 1.687380 1.362007 1.330990 1.238580 1.431516 1.393585 1.598644 1.273327 1.541020 1.265718 1.499088 1.270735 1.149809 1.451378 1.795529 1.201281 1.191008 1.450073 1.512534 1.280862 2.241641 1.373404 1.877659 1.882794 1.722969 1.412110 1.777346 1.932555 1.834723 2.321100 1.989222 2.178347 1.459178 2.291713 1.474567 1.555771 2.156797 2.189384 2.598817 1.510748 2.113614 2.215347 2.024075 2.724219 1.575842 2.714853 2.811163 2.450534 2.118713 2.128035 3.470285 3.048266 2.211997 2.180528 2.680945 2.477048 2.154080 2.908135 2.459398 2.365960 2.458331 2.530290 2.687269 2.793551 2.916272 2.816587 2.893751 2.970427 3.041218 2.659955 2.794813 2.863259 2.807170 3.001691 2.940650 2.810636 2.535509 2.753730 2.597411 3.466893 2.954891 2.845120 2.943583 2.777864 2.774067 2.870580 3.063398 3.106978 3.075844 3.801828 3.878669 16.519266 16.516873 16.578569 34.858871 57.411149 57.406890 57.410106 57.404121 57.404120 57.383702 57.406521 57.399620 57.399086 57.390785 57.380713 80.073667 80.070502 80.068877 561.918475 1.045589880480D+03 PT1027.599S 2017-11-30T14:51:04.000+01:00 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 Cl 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 -0.011466 -0.429266 -0.041421 -0.511813 0.381816 0.264056 -0.338953 -0.021441 -0.466521 -0.331245 -0.318315 -0.299578 -0.273534 -0.391987 -0.130875 0.214399 0.213815 0.307212 0.223028 0.221840 0.238909 0.194360 0.286314 0.256003 0.234001 0.265264 0.265397 0.00000 -9.96855 -9.94865 -9.94839 -9.94650 -9.93347 -9.93025 -9.92839 -9.92472 -9.91438 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Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 0.74383 1.22402 0.97458 1.01040 1.08775 0.92868 1.78392 1.80119 1.80241 0.22878 0.22741 0.22794 0.68353 0.90378 0.91251 0.60670 0.93002 0.98305 1.15905 0.83125 0.81075 0.73715 0.94748 0.97332 1.20936 0.09837 0.16955 0.48068 1.15978 0.83027 0.88754 0.76650 1.06212 0.99417 0.86209 0.12640 0.06300 0.29575 1.15921 0.83134 0.82799 0.72153 0.95713 1.18975 0.95384 0.24936 0.51465 0.15363 1.17440 0.81399 0.76883 0.28564 0.87972 0.91781 0.77031 -0.09442 -0.07200 0.18988 1.17427 0.81384 0.74589 0.46936 0.90011 0.91320 0.81526 -0.13876 -0.20182 0.22977 1.17435 0.81423 0.73536 0.61778 0.76797 0.91113 0.94811 0.04612 0.12307 0.19376 1.17439 0.81383 0.76395 0.41050 0.92458 0.87152 0.77750 -0.03264 0.10111 0.22184 1.17432 0.81429 0.72630 0.64014 0.79080 0.87988 0.95698 0.08896 0.12222 0.24925 1.17427 0.81414 0.74208 0.53111 0.93487 0.89614 0.82284 0.11540 -0.00221 0.29498 1.17436 0.81404 0.74957 0.54366 0.92559 0.92043 0.77328 0.12633 0.04718 0.26039 1.17437 0.81398 0.75428 0.54056 0.93241 0.92404 0.76386 0.16203 0.01461 0.21427 1.17437 0.81407 0.75078 0.54089 0.90313 0.93984 0.77584 -0.00823 0.15227 0.23207 1.17444 0.81409 0.76817 0.51032 0.87793 0.96099 0.73814 0.15559 0.16100 0.22353 1.17451 0.81397 0.75068 0.65321 0.76348 0.94316 0.82510 -0.05233 -0.03907 0.25570 0.51255 0.27216 0.51259 0.27202 0.49944 0.19264 0.51393 0.26602 0.51395 0.26666 0.51590 0.25019 0.51885 0.28550 0.50714 0.20598 0.51197 0.23252 0.51723 0.24913 0.50089 0.22053 0.50089 0.22042 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 Cl 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 -0.060525 -0.416963 -0.047616 -0.558442 0.365832 0.278885 -0.331882 -0.026593 -0.443155 -0.323615 -0.334818 -0.294400 -0.275035 -0.384179 -0.088408 0.215288 0.215382 0.307926 0.220049 0.219390 0.233913 0.195649 0.286880 0.255514 0.233643 0.278588 0.278694 0.00000 2.45553716e+00 5.52933441e-01 -3.62715988e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2414 1.4054 -0.0092 6.3976 -96.8967 -95.2477 -97.5420 -8.6383 -0.0449 -0.0084 -0.3346 1.3144 -0.9799 -8.6383 -0.0449 -0.0084 152.3257 -22.3448 0.0014 25.7409 -75.0462 -0.2047 40.7342 -9.4282 0.0164 -0.0671 -5726.5394 -1220.7481 -121.6923 -146.4347 0.6964 30.2982 -0.8984 1.4319 -1.1847 -1301.3060 -904.8330 -247.9356 -0.7765 0.2452 56.8095 0 -1049.8118047 4.925E-9 1.416E-4 -0.248735,0.9772577,-0.7285227,-6.4223283,-0.0333871,-0.0062195 C01 [X(C11H12Cl1N3)] 2.4555372 0.5529334 -0.0036272 @ 0.000346080 -0.000082284 0.000000339 0.000000645 0.000014734 -0.000030009 0.000035383 -0.000048007 0.000000611 -0.000056915 -0.000094826 0.000002159 -0.000013320 0.000058285 0.000009461 0.000017607 -0.000158485 -0.000004552 0.000074689 0.000032060 -0.000002265 -0.000018991 -0.000034216 -0.000001153 0.000016825 -0.000001194 -0.000005334 0.000109394 0.000029403 0.000001353 -0.000078525 0.000205750 0.000004177 0.000314282 -0.000075530 0.000000380 0.000417422 -0.000138637 0.000000365 -0.000225350 -0.000057852 0.000001508 -0.000970803 0.000228005 0.000000143 -0.000017123 0.000032663 0.000023159 -0.000011442 0.000035584 -0.000013924 0.000020563 0.000006347 0.000022771 -0.000026421 -0.000005529 -0.000024943 -0.000026050 -0.000008908 0.000023891 0.000034150 -0.000026186 0.000000716 0.000017328 -0.000005226 -0.000006811 -0.000003824 -0.000040164 -0.000000388 -0.000080987 0.000040995 -0.000001366 0.000037257 0.000010706 -0.000000426 0.000042737 0.000043973 -0.000055116 0.000045390 0.000038539 0.000055254 209.59079999999994 AuxInfo=1/0/N:13,11,10,9,14,7,12,15,6,5,8,1,4,3,2/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:27ClNN2NC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2;s5;s2;s3s6;s4s7;s5;s6;s8;s11;s3s10;s1s12s13;s7;s7;s2;s9;s9;s10;s11;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000221208 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H12ClN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 209.59079999999994 0 1 AuxInfo=1/0/N:13,11,10,9,14,7,12,15,6,5,8,1,4,3,2/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:27ClNN2NC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2;s5;s2;s3s6;s4s7;s5;s6;s8;s11;s3s10;s1s12s13;s7;s7;s2;s9;s9;s10;s11;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5416.inp" -scrdir="/scratch/" chk=000221208-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000221208 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 35 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 34.9688527 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 3 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 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| 0.000960 0.000150 0.013309 0.002932 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.967218e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 988.1669105404 182 420 182 58 58 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 27 27 27 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 0 209.59079999999994 AuxInfo=1/0/N:13,11,10,9,14,7,12,15,6,5,8,1,4,3,2/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:27ClNN2NC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2;s5;s2;s3s6;s4s7;s5;s6;s8;s11;s3s10;s1s12s13;s7;s7;s2;s9;s9;s10;s11;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.955288 0.000000 5.190554 4.287011 0.000000 10.669711 3.809541 7.780660 0.000000 6.111260 1.382743 2.904318 5.037945 0.000000 4.655170 2.471056 2.506295 6.280151 1.456937 0.000000 8.410185 1.467583 5.243427 2.543724 2.516849 3.846943 0.000000 4.127286 3.764701 1.391385 7.520178 2.487462 1.449447 5.004153 0.000000 9.230499 2.485480 6.671646 1.463416 3.813459 4.936800 1.555389 6.249199 0.000000 6.844328 2.442035 2.460375 5.422964 1.414101 2.453467 2.945112 2.782138 4.471599 0.000000 4.096029 2.960198 3.778583 6.580552 2.544946 1.430124 4.426311 2.476601 5.135767 3.793991 0.000000 2.788584 4.956179 2.407548 8.762536 3.801128 2.487343 6.295876 1.433375 7.423413 4.215375 2.835779 0.000000 2.793802 4.358406 4.248127 7.948531 3.821276 2.469241 5.824991 2.858550 6.494164 4.920695 1.398883 2.463596 0.000000 6.404870 3.729011 1.350152 6.836197 2.452455 2.791360 4.365537 2.325934 5.885845 1.420802 4.217892 3.624973 5.033573 0.000000 1.826967 5.164347 3.681914 8.921828 4.284303 2.828425 6.607954 2.439652 7.501926 5.059441 2.425673 1.389631 1.422313 4.764891 0.000000 8.796362 2.127939 5.283527 2.795262 2.844544 4.215073 1.111130 5.221200 2.187029 2.934465 4.942984 6.557995 6.315114 4.291615 6.988839 0.000000 8.796005 2.127259 5.280000 2.796503 2.841966 4.213391 1.110973 5.218877 2.186879 2.929568 4.942502 6.556364 6.314919 4.286964 6.988110 1.788379 0.000000 6.696650 1.019034 4.867680 3.992301 2.076762 2.648743 2.134177 4.080972 2.538547 3.353090 2.600634 5.064300 3.956567 4.527936 4.992215 2.870835 2.875551 0.000000 9.059004 2.715063 6.900767 2.098186 4.042532 4.994931 2.182811 6.353449 1.108010 4.859290 5.008056 7.433688 6.305420 6.231031 7.390718 3.096899 2.531086 2.515188 0.000000 9.057041 2.714144 6.902542 2.098201 4.043168 4.994617 2.182852 6.353896 1.108098 4.861859 5.006161 7.433369 6.303146 6.233777 7.389230 2.532412 3.096790 2.507378 1.778536 0.000000 7.932755 2.715479 3.418772 4.866805 2.188879 3.462296 2.626768 3.872362 4.172651 1.092441 4.717972 5.304969 5.926116 2.172610 6.140596 2.420444 2.414370 3.727552 4.692052 4.695417 0.000000 4.930313 2.685407 4.699987 5.926596 2.818420 2.207292 4.064212 3.483829 4.463181 4.212516 1.096871 3.931939 2.136689 4.922492 3.407609 4.688852 4.688680 1.985049 4.243435 4.240902 4.973297 0.000000 2.957478 5.899366 2.587274 9.680613 4.655763 3.465125 7.172546 2.169942 8.382955 4.813052 3.928098 1.092548 3.465281 3.930938 2.182220 7.363178 7.361237 6.092512 8.427095 8.427193 5.869614 5.024422 0.000000 2.910710 5.032293 5.340591 8.388406 4.716899 3.464098 6.470738 3.951569 6.925425 5.910687 2.175550 3.445118 1.093182 6.109286 2.187749 7.017941 7.018235 4.444987 6.641910 6.638887 6.875827 2.466669 4.361468 0.000000 7.266978 4.614049 2.076499 7.348323 3.440591 3.888590 5.007766 3.309423 6.561220 2.176867 5.314494 4.482045 6.094061 1.097265 5.718200 4.798161 4.792896 5.488257 6.974703 6.978241 2.485068 6.010237 4.582893 7.177302 0.000000 11.094999 4.229543 8.000566 1.021602 5.366442 6.653972 2.909141 7.831923 2.121021 5.612971 7.040135 9.107090 8.412492 6.994581 9.333142 2.754956 3.264033 4.503972 2.995158 2.435939 4.968207 6.440314 9.990130 8.890517 7.426663 0.000000 11.097001 4.231005 8.000806 1.021591 5.367280 6.655161 2.910531 7.832834 2.120975 5.612769 7.041804 9.108376 8.414395 6.994238 9.334883 3.264127 2.757983 4.508382 2.434831 2.994958 4.967466 6.441906 9.991261 8.892612 7.425766 1.708865 0.000000 C11H12ClN3 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 0 209.59079999999994 AuxInfo=1/0/N:13,11,10,9,14,7,12,15,6,5,8,1,4,3,2/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:27ClNN2NC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2;s5;s2;s3s6;s4s7;s5;s6;s8;s11;s3s10;s1s12s13;s7;s7;s2;s9;s9;s10;s11;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1500685 0.2259935 0.1895408 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= 7021 NPrTT= 35330 LenC2= 6205 LenP2D= 20643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.16D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 174 174 174 174 174 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1049.57760297868 -1049.62019293371 -0.042589955037 -1049.74922048237 -0.129027548658 -1049.15197171344 0.597248768931 -1049.73211441274 -0.580142699302 -1049.81150162740 -0.079387214658 -1049.81178614361 -0.000284516213 -1049.81186355982 -0.000077416210 -1049.81187317772 -0.000009617901 -1049.81183046900 0.000042708727 -1049.81183042210 0.000000046899 -1049.81183056691 -0.000000144808 -1049.81183080493 -0.000000238025 -1049.81183082703 -0.000000022100 -1049.81183082781 -0.000000000777 -1049.81183082789 -0.000000000086 -1049.81183082789 0.000000000007 -1049.81183083 17 1.045589527967e+03 -4.440697185268e+03 1.357128915933e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 402653184 MDV= 263863194 LenX= 263863194 LenY= 263829629 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741780. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.56D-15 1.19D-09 XBig12= 5.47D+02 1.30D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.56D-15 1.19D-09 XBig12= 1.43D+02 1.89D+00. 81 vectors produced by pass 2 Test12= 8.56D-15 1.19D-09 XBig12= 9.15D-01 1.28D-01. 81 vectors produced by pass 3 Test12= 8.56D-15 1.19D-09 XBig12= 9.01D-04 4.53D-03. 59 vectors produced by pass 4 Test12= 8.56D-15 1.19D-09 XBig12= 2.37D-07 4.59D-05. 13 vectors produced by pass 5 Test12= 8.56D-15 1.19D-09 XBig12= 2.43D-11 4.90D-07. 2 vectors produced by pass 6 Test12= 8.56D-15 1.19D-09 XBig12= 3.76D-15 8.02D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 398 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.788 16.430 163.271 0.005 -0.007 70.870 429.253 26.755 360.813 -0.016 -0.028 110.163 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1230.100S 2017-11-30T14:56:19.000+01:00 -100.70001 -14.03668 -13.99189 -13.98442 -9.97047 -9.96856 -9.94865 -9.94840 -9.94650 -9.93349 -9.93024 -9.92839 -9.92472 -9.91438 -9.90672 -9.17901 -7.00475 -6.99109 -6.99069 -0.88359 -0.85555 -0.81856 -0.80421 -0.75818 -0.72688 -0.68970 -0.67352 -0.66459 -0.59307 -0.58760 -0.56220 -0.55160 -0.50345 -0.47884 -0.47819 -0.46539 -0.43663 -0.42422 -0.41835 -0.40730 -0.40234 -0.39844 -0.37909 -0.37529 -0.37221 -0.35668 -0.34076 -0.33247 -0.32558 -0.31891 -0.29897 -0.27888 -0.26617 -0.23643 -0.22151 -0.19916 -0.19556 -0.18787 -0.07803 -0.05160 -0.01548 -0.01398 0.02604 0.03927 0.05284 0.08513 0.09243 0.10625 0.11154 0.11356 0.12695 0.13006 0.14450 0.15427 0.16049 0.16127 0.16555 0.17823 0.18219 0.19341 0.19677 0.21969 0.23106 0.24272 0.24584 0.25777 0.26293 0.27333 0.27716 0.27880 0.29326 0.30367 0.30683 0.32214 0.32533 0.33621 0.34539 0.34820 0.35083 0.35835 0.36384 0.37067 0.38678 0.39101 0.39368 0.40050 0.40622 0.42049 0.42456 0.43501 0.45121 0.46540 0.47366 0.48069 0.50188 0.52275 0.53004 0.53358 0.54760 0.57641 0.61039 0.61518 0.61783 0.62191 0.64810 0.66321 0.66773 0.67358 0.67426 0.70113 0.72796 0.74720 0.77400 0.79406 0.81210 0.85896 0.87264 0.91770 0.92514 0.93108 0.94023 0.95210 0.95407 0.97205 0.98856 1.00935 1.02404 1.04600 1.06311 1.07351 1.08720 1.12477 1.14433 1.15933 1.20139 1.22255 1.27620 1.31981 1.38245 1.40621 1.42192 1.48378 1.50935 5.87791 5.91193 5.91343 8.80930 22.25664 22.46804 22.50592 22.53758 22.57115 22.59880 22.61230 22.67425 22.69815 22.72191 22.77526 31.44198 31.51928 31.56293 217.71063 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 Cl 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 -0.060572 -0.417039 -0.047554 -0.558438 0.365871 0.279151 -0.331983 -0.026700 -0.443141 -0.323690 -0.334829 -0.294466 -0.275034 -0.384256 -0.088367 0.215307 0.215402 0.307929 0.220064 0.219405 0.233952 0.195631 0.286891 0.255514 0.233657 0.278593 0.278699 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 N N N C C C C C C C C C C C -0.060572 -0.109110 -0.047554 -0.001146 0.365871 0.279151 0.098726 -0.026700 -0.003672 -0.089737 -0.139197 -0.007574 -0.019519 -0.150599 -0.088367 0.00000 2.41995555e+00 -6.93176905e-01 3.48291636e-03 2.39787792e+02 1.64298396e+01 1.63271081e+02 4.61331569e-03 -7.31519011e-03 7.08698464e+01 -0.0022 -0.0021 -0.0008 6.6556 9.2073 16.3192 38.7231 72.2711 74.3127 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.6325 71.9033 74.3101 83.0036 118.6365 160.1082 186.9087 237.2044 242.6762 261.3427 278.5953 281.7963 344.0067 354.2387 419.1836 428.0036 480.5711 502.3473 512.6647 528.6593 575.2531 616.0081 638.3533 641.8258 739.5799 758.2789 777.4808 807.1106 828.3451 834.2134 867.6851 896.7919 931.6542 950.0767 970.4139 1013.1247 1027.0474 1062.2829 1092.8180 1122.7925 1133.9324 1165.0367 1170.6085 1208.8286 1243.6509 1271.6925 1290.5342 1326.7199 1332.3879 1333.5023 1359.3232 1379.1964 1391.7395 1416.0538 1440.5265 1468.1147 1469.6167 1490.5132 1532.2594 1560.6713 1584.9549 1611.0432 1642.6109 2939.2007 2978.8126 2983.4080 3040.7002 3114.6511 3118.1581 3174.1669 3175.4734 3184.2991 3496.3445 3573.0990 3626.3126 5.1833 1.9004 5.5027 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