Gaussian 09 GINC-KIMIK2029 CBGUSER 000266496 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 237.60419999999988 0 1 AuxInfo=1/0/N:14,11,12,9,17,8,7,10,15,16,13,1,3,5,6,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:29ClNNN2NN2C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;s2;;s7s8;s3s8;s7;s10s11;s2s4;s8;s5s13;s1s6s15;s4s6;s9;s11;s2;s12;s14;s14;s14;s3;s3;s5;s5;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29728.inp" -scrdir="/scratch/" chk=000266496.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 000266496 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 10 11 11 12 13 14 14 14 15 17 16 7 13 20 10 25 26 13 17 15 27 28 16 17 9 11 9 10 14 18 12 12 19 21 15 22 23 24 16 29 1.7222 1.4388 1.3756 1.0309 1.4232 1.0114 1.0118 1.3855 1.3557 1.4423 1.0216 1.0215 1.3579 1.3686 1.4043 1.4068 1.3964 1.4213 1.4943 1.0935 1.4091 1.3921 1.0887 1.0886 1.4472 1.0984 1.1007 1.0994 1.3999 1.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 13 10 10 25 13 15 15 27 16 2 2 9 9 9 10 7 7 8 3 3 8 7 7 12 10 10 11 2 2 4 8 8 8 22 22 23 5 5 13 1 1 6 4 4 6 2 2 2 3 3 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 13 20 20 25 26 26 17 27 28 28 17 9 11 11 10 14 14 8 18 18 8 12 12 12 19 19 11 21 21 4 15 15 22 23 24 23 24 24 13 16 16 6 15 15 6 29 29 127.0565 116.2639 116.4197 115.2158 114.7919 110.7103 118.1323 110.1081 110.1951 107.1978 115.7804 122.6515 116.9241 120.3747 119.3152 119.7163 120.967 120.4201 120.0465 119.5314 121.007 119.0987 119.7257 119.5615 120.8807 119.5571 120.602 120.0099 119.3862 120.7202 119.604 119.6753 111.7139 111.2344 112.2383 108.147 106.5635 106.6598 118.6284 125.0132 116.3561 117.5029 118.2497 124.2473 125.8074 117.2274 116.9652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 20 20 7 7 20 20 25 25 26 26 17 17 13 13 27 27 28 28 17 17 16 16 2 2 11 11 2 2 9 9 10 10 14 14 9 9 14 14 9 9 9 10 10 10 3 3 8 8 7 7 19 19 2 2 4 4 5 5 13 13 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 7 7 7 7 13 13 13 13 10 10 10 10 13 13 17 17 15 15 15 15 16 16 17 17 9 9 9 9 11 11 11 11 9 9 9 9 10 10 10 10 14 14 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 9 11 9 11 4 15 4 15 8 12 8 12 2 15 6 29 13 16 13 16 1 15 4 29 8 18 8 18 12 19 12 19 7 18 7 18 3 12 3 12 22 23 24 22 23 24 11 21 11 21 10 21 10 21 5 16 5 16 1 6 1 6 -35.5023 147.056 150.6026 -26.8391 3.2584 -177.0017 177.1453 -3.1148 29.2648 -155.4684 159.6619 -25.0714 -179.9611 0.2992 -0.3445 179.6762 -117.8265 62.7395 124.1292 -55.3047 -179.9177 0.2204 0.0869 -179.9338 -177.7085 2.8112 -0.3525 -179.8329 177.6754 -2.6318 0.1721 179.8649 0.288 179.771 179.8567 -0.6603 175.1877 -0.0496 -4.3754 -179.6128 117.1141 -121.9285 -2.5117 -63.3244 57.6329 177.0498 -175.4568 4.0388 -0.1283 179.3673 0.0672 -179.4315 -179.6297 0.8716 0.746 -179.7714 -179.5113 -0.0287 -0.6589 179.2021 179.8956 -0.2434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 174 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= 8515 NPrTT= 43170 LenC2= 7411 LenP2D= 24297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.55D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00324 0.00406 0.00486 0.00888 0.01381 0.01522 0.01539 0.01616 0.01736 0.01755 0.01799 0.01887 0.01991 0.02051 0.02075 0.02105 0.02114 0.02140 0.02167 0.02194 0.02328 0.02781 0.03821 0.04979 0.07128 0.07220 0.14557 0.15794 0.15910 0.15973 0.15982 0.16000 0.16000 0.16007 0.16095 0.16190 0.16305 0.16483 0.20235 0.22396 0.23212 0.23358 0.23759 0.24483 0.24849 0.25002 0.25092 0.25197 0.25400 0.26069 0.26837 0.33052 0.33340 0.33602 0.33748 0.33957 0.33997 0.34970 0.35044 0.36115 0.38190 0.39415 0.40355 0.41016 0.42224 0.43036 0.43408 0.43616 0.44201 0.44424 0.45179 0.45235 0.45751 0.46029 0.46713 0.47895 0.49788 0.50167 0.51117 0.52685 0.57683 RFO step: Lambda=-1.58134543D-07. 1 2 3 0.00149808 0.00000105 0.00000000 0.00000150 0.00000125 0.00000125 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 3.48897 2.69792 2.61365 1.93635 2.64492 1.91716 1.91875 2.58866 2.57110 2.65621 1.93291 1.93213 2.54072 2.57260 2.68175 2.68270 2.66594 2.70621 2.86825 2.06298 2.68814 2.65502 2.07547 2.07272 2.74592 2.09651 2.09657 2.08247 2.65702 2.06496 2.28606 2.00224 1.98423 2.11311 2.10510 2.06489 2.04598 2.05285 2.02031 2.00689 2.02107 2.16696 2.04213 2.07401 2.08874 2.10164 2.09279 2.11552 2.06869 2.09887 2.10463 2.10312 2.07543 2.10402 2.09750 2.08167 2.10863 2.08799 2.08657 2.12665 2.04135 2.11513 1.95105 1.95200 1.93656 1.87408 1.87278 1.87331 2.10224 2.18252 1.99727 2.04851 2.05164 2.18304 2.19889 2.04379 2.04044 -0.07412 3.08182 -3.04701 0.10893 -0.09498 3.05738 2.87928 -0.25154 0.00630 -3.13264 3.13387 -0.00507 -3.06725 0.06312 0.02455 -3.13071 -0.84198 2.35417 2.97297 -0.11406 -3.12920 0.01260 -0.06282 3.09241 -3.12006 0.03689 0.00695 -3.11929 3.12486 -0.01630 -0.00319 3.13885 -0.00516 3.12081 -3.14002 -0.01404 -3.13938 -0.00040 -0.00449 3.13449 2.09353 -2.08749 0.00367 -1.04131 1.06085 -3.13117 -3.14010 0.00097 0.00410 -3.13801 -0.00231 3.13980 3.13885 -0.00222 -0.06475 3.02779 3.08754 -0.10311 0.01343 -3.12836 -3.07650 0.06489 0.00003 -0.00005 -0.00004 0.00000 -0.00001 -0.00003 -0.00003 -0.00002 0.00010 0.00011 0.00002 0.00002 0.00010 -0.00005 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00007 -0.00001 -0.00001 -0.00001 -0.00011 0.00001 -0.00006 0.00004 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00005 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00003 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00026 -0.00018 0.00006 0.00005 0.00008 0.00001 0.00004 -0.00002 0.00015 0.00032 0.00009 0.00004 0.00021 -0.00007 0.00005 0.00001 -0.00007 0.00003 0.00005 0.00002 -0.00009 -0.00004 -0.00001 0.00000 0.00001 0.00002 -0.00004 -0.00005 -0.00021 0.00002 -0.00005 0.00031 -0.00021 0.00004 -0.00006 -0.00003 -0.00010 -0.00028 -0.00015 -0.00027 -0.00012 -0.00008 0.00007 0.00001 -0.00004 0.00001 0.00003 -0.00001 -0.00003 0.00004 -0.00003 -0.00005 0.00007 0.00000 -0.00008 0.00008 -0.00003 0.00002 0.00001 0.00000 -0.00004 0.00004 -0.00007 -0.00017 -0.00004 -0.00005 0.00008 0.00027 -0.00005 0.00006 -0.00001 -0.00021 0.00014 0.00008 0.00008 -0.00008 0.00000 0.00012 -0.00003 -0.00031 -0.00045 0.00045 0.00044 0.00091 0.00090 0.00056 0.00041 -0.00054 -0.00070 0.00023 0.00024 0.00004 -0.00001 -0.00116 -0.00112 -0.00005 0.00000 0.00008 0.00006 -0.00019 -0.00014 -0.00025 -0.00040 -0.00010 -0.00025 0.00023 0.00019 0.00010 0.00005 0.00002 0.00017 -0.00019 -0.00003 -0.00009 0.00007 0.00012 0.00027 0.00000 -0.00023 -0.00003 -0.00020 -0.00043 -0.00023 0.00008 0.00002 -0.00007 -0.00014 -0.00001 0.00005 0.00003 0.00010 -0.00030 -0.00033 -0.00031 -0.00034 0.00012 0.00014 0.00016 0.00018 -0.00003 0.00005 -0.00005 -0.00008 -0.00002 -0.00005 -0.00006 -0.00007 0.00011 -0.00006 -0.00002 0.00002 0.00005 -0.00007 -0.00001 -0.00004 -0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00003 -0.00001 -0.00003 0.00016 -0.00002 -0.00002 0.00000 -0.00012 0.00000 -0.00017 -0.00015 0.00023 -0.00001 0.00000 -0.00004 0.00002 0.00010 -0.00018 0.00000 0.00002 -0.00007 0.00006 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00007 0.00010 -0.00003 0.00006 0.00003 -0.00001 0.00008 -0.00011 -0.00005 0.00004 -0.00002 -0.00002 0.00004 -0.00008 0.00003 -0.00004 -0.00013 0.00017 -0.00146 -0.00130 -0.00082 -0.00065 -0.00019 -0.00029 -0.00086 -0.00096 0.00271 0.00218 -0.00107 -0.00159 0.00032 0.00043 -0.00029 -0.00024 0.00082 0.00096 0.00093 0.00107 -0.00035 0.00023 -0.00003 -0.00008 0.00008 0.00007 -0.00008 -0.00010 -0.00006 -0.00012 0.00010 0.00004 -0.00008 -0.00006 0.00006 0.00008 -0.00030 0.00022 -0.00044 0.00008 -0.00078 -0.00061 -0.00067 -0.00064 -0.00047 -0.00053 0.00031 0.00031 -0.00021 -0.00021 0.00005 0.00004 0.00011 0.00011 -0.00003 -0.00016 -0.00013 -0.00025 0.00036 -0.00022 0.00049 -0.00009 0.00023 -0.00013 0.00001 -0.00003 0.00006 -0.00004 -0.00003 -0.00009 0.00026 0.00026 0.00007 0.00005 0.00026 -0.00014 0.00003 -0.00003 -0.00008 0.00000 0.00004 0.00002 -0.00006 -0.00001 -0.00002 -0.00003 0.00016 0.00000 -0.00007 -0.00005 -0.00032 0.00002 -0.00022 0.00016 0.00002 0.00004 -0.00005 -0.00005 -0.00007 -0.00018 -0.00032 -0.00027 -0.00011 -0.00015 0.00013 0.00002 -0.00004 0.00000 0.00003 0.00000 -0.00004 0.00004 -0.00001 -0.00005 0.00006 -0.00002 -0.00008 0.00010 -0.00002 0.00003 -0.00001 -0.00008 0.00006 0.00001 -0.00001 -0.00015 -0.00005 0.00004 -0.00003 0.00022 -0.00001 0.00004 -0.00003 -0.00017 0.00006 0.00011 0.00004 -0.00020 0.00016 -0.00135 -0.00132 -0.00113 -0.00111 0.00026 0.00015 0.00006 -0.00006 0.00327 0.00259 -0.00161 -0.00229 0.00056 0.00067 -0.00026 -0.00026 -0.00034 -0.00016 0.00089 0.00107 -0.00027 0.00028 -0.00022 -0.00022 -0.00017 -0.00033 -0.00019 -0.00035 0.00018 0.00007 0.00020 0.00009 -0.00006 0.00011 -0.00012 0.00005 -0.00039 0.00029 -0.00032 0.00035 -0.00078 -0.00084 -0.00069 -0.00084 -0.00091 -0.00076 0.00040 0.00033 -0.00028 -0.00034 0.00003 0.00010 0.00014 0.00021 -0.00033 -0.00049 -0.00044 -0.00060 0.00048 -0.00007 0.00065 0.00010 3.48919 2.69779 2.61365 1.93632 2.64498 1.91713 1.91873 2.58858 2.57136 2.65647 1.93298 1.93219 2.54098 2.57247 2.68178 2.68267 2.66587 2.70622 2.86829 2.06300 2.68808 2.65501 2.07546 2.07269 2.74608 2.09652 2.09651 2.08242 2.65669 2.06499 2.28584 2.00240 1.98426 2.11315 2.10505 2.06484 2.04591 2.05267 2.01998 2.00661 2.02097 2.16681 2.04226 2.07403 2.08870 2.10164 2.09283 2.11553 2.06865 2.09891 2.10463 2.10307 2.07549 2.10400 2.09742 2.08177 2.10861 2.08802 2.08656 2.12658 2.04141 2.11515 1.95104 1.95186 1.93651 1.87412 1.87274 1.87352 2.10223 2.18256 1.99724 2.04834 2.05170 2.18315 2.19893 2.04358 2.04060 -0.07547 3.08049 -3.04813 0.10782 -0.09472 3.05753 2.87933 -0.25160 0.00957 -3.13005 3.13226 -0.00736 -3.06670 0.06379 0.02429 -3.13097 -0.84233 2.35401 2.97385 -0.11300 -3.12947 0.01288 -0.06304 3.09220 -3.12022 0.03656 0.00676 -3.11964 3.12504 -0.01623 -0.00299 3.13894 -0.00522 3.12092 -3.14014 -0.01400 -3.13976 -0.00011 -0.00481 3.13485 2.09275 -2.08833 0.00298 -1.04215 1.05995 -3.13193 -3.13970 0.00130 0.00383 -3.13835 -0.00228 3.13990 3.13899 -0.00201 -0.06507 3.02730 3.08711 -0.10370 0.01392 -3.12843 -3.07584 0.06499 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000025 0.006067 0.001498 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.460856e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 10 11 11 12 13 14 14 14 15 17 16 7 13 20 10 25 26 13 17 15 27 28 16 17 9 11 9 10 14 18 12 12 19 21 15 22 23 24 16 29 1.8463 1.4277 1.3831 1.0247 1.3996 1.0145 1.0154 1.3699 1.3606 1.4056 1.0229 1.0224 1.3445 1.3614 1.4191 1.4196 1.4108 1.4321 1.5178 1.0917 1.4225 1.405 1.0983 1.0968 1.4531 1.1094 1.1095 1.102 1.406 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 A47 7 7 13 10 10 25 13 15 15 27 16 2 2 9 9 9 10 7 7 8 3 3 8 7 7 12 10 10 11 2 2 4 8 8 8 22 22 23 5 5 13 1 1 6 4 4 6 2 2 2 3 3 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 13 20 20 25 26 26 17 27 28 28 17 9 11 11 10 14 14 8 18 18 8 12 12 12 19 19 11 21 21 4 15 15 22 23 24 23 24 24 13 16 16 6 15 15 6 29 29 130.9815 114.7198 113.6881 121.0724 120.6132 118.3097 117.2263 117.6196 115.755 114.986 115.799 124.1574 117.0056 118.8321 119.6759 120.4148 119.9081 121.2106 118.5273 120.2562 120.5867 120.4998 118.9133 120.5512 120.1777 119.271 120.8156 119.6328 119.5516 121.8483 116.9606 121.1881 111.7872 111.8414 110.9565 107.3769 107.3022 107.3326 120.4497 125.0491 114.4351 117.3708 117.5501 125.0791 125.987 117.1004 116.9083 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 20 20 7 7 20 20 25 25 26 26 17 17 13 13 27 27 28 28 17 17 16 16 2 2 11 11 2 2 9 9 10 10 14 14 9 9 14 14 9 9 9 10 10 10 3 3 8 8 7 7 19 19 2 2 4 4 5 5 13 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 7 7 7 7 13 13 13 13 10 10 10 10 13 13 17 17 15 15 15 15 16 16 17 17 9 9 9 9 11 11 11 11 9 9 9 9 10 10 10 10 14 14 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 9 11 9 11 4 15 4 15 8 12 8 12 2 15 6 29 13 16 13 16 1 15 4 29 8 18 8 18 12 19 12 19 7 18 7 18 3 12 3 12 22 23 24 22 23 24 11 21 11 21 10 21 10 21 5 16 5 16 1 6 1 -4.2468 176.575 -174.5805 6.2413 -5.4421 175.1752 164.9703 -14.4124 0.3608 -179.4871 179.5574 -0.2905 -175.7406 3.6163 1.4064 -179.3765 -48.2421 134.884 170.3385 -6.5354 -179.2899 0.7218 -3.5993 177.1823 -178.7661 2.1138 0.3981 -178.722 179.0412 -0.9337 -0.1825 179.8426 -0.2958 178.8092 -179.9097 -0.8047 -179.873 -0.0228 -0.2571 179.5931 119.9504 -119.6045 0.2103 -59.6627 60.7824 -179.4027 -179.9145 0.0557 0.2352 -179.7946 -0.1322 179.8976 179.8428 -0.1274 -3.7097 173.4795 176.9032 -5.9076 0.7698 -179.2419 -176.2703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.60419999999988 AuxInfo=1/0/N:14,11,12,9,17,8,7,10,15,16,13,1,3,5,6,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:29ClNNN2NN2C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;s2;;s7s8;s3s8;s7;s10s11;s2s4;s8;s5s13;s1s6s15;s4s6;s9;s11;s2;s12;s14;s14;s14;s3;s3;s5;s5;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.124701 0.000000 10.644729 5.659317 0.000000 4.477127 2.399839 6.545661 0.000000 3.061041 2.818707 8.433695 3.751735 0.000000 2.639969 4.187552 8.969888 2.425298 3.775752 0.000000 6.481793 1.438787 4.224126 2.951474 4.244914 5.186724 0.000000 8.447510 3.764446 2.475752 4.218815 6.562488 6.631299 2.430612 0.000000 7.062292 2.494509 3.739645 2.941876 5.236390 5.336229 1.404344 1.396372 0.000000 9.229649 4.240474 1.423175 5.210608 7.025055 7.625175 2.803458 1.421256 2.431708 0.000000 7.464717 2.425300 3.721309 4.244368 4.926001 6.400457 1.406759 2.822735 2.439070 2.433231 0.000000 8.781538 3.708254 2.441634 5.207625 6.308524 7.511401 2.418487 2.447788 2.803654 1.409118 1.392061 0.000000 4.010328 1.375614 6.635239 1.385511 2.484891 2.811952 2.519481 4.478951 3.105309 5.222429 3.677892 4.886453 0.000000 9.268779 4.994476 2.925507 4.904227 7.703600 7.202796 3.795592 1.494346 2.500334 2.537453 4.317031 3.823706 5.466458 0.000000 2.684702 2.440008 8.010466 2.449379 1.442271 2.437830 3.812403 5.902746 4.522364 6.589416 4.801787 6.112519 1.447207 6.885677 0.000000 1.722150 3.682026 9.019882 2.755093 2.521250 1.357882 4.937647 6.779220 5.406209 7.617393 6.029634 7.281200 2.419276 7.572909 1.399884 0.000000 3.894936 3.618664 7.788297 1.355736 4.183385 1.368569 4.305280 5.430589 4.217275 6.493986 5.579674 6.542945 2.351385 5.913186 2.741946 2.309396 0.000000 6.589847 2.741454 4.626906 2.383181 5.175757 4.666532 2.169262 2.156574 1.093489 3.423795 3.429149 3.897124 2.882898 2.698465 4.249596 4.913575 3.498850 0.000000 7.350224 2.640597 4.588544 4.731717 4.618371 6.642213 2.176291 3.911380 3.429858 3.415921 1.088665 2.148995 3.911880 5.405689 4.777241 6.080431 6.005470 4.334073 0.000000 5.144941 1.030903 6.134996 3.306030 2.376315 4.734203 2.108450 4.503816 3.345749 4.753615 2.601811 3.969758 2.053544 5.815483 2.571822 3.955608 4.403957 3.692788 2.418334 0.000000 9.587069 4.571084 2.663831 6.208057 6.985906 8.457169 3.403505 3.435866 3.892190 2.169103 2.147091 1.088578 5.799589 4.703392 6.938981 8.153795 7.535736 4.985659 2.463291 4.662368 0.000000 9.834215 5.662237 2.989424 5.373906 8.386154 7.639644 4.436323 2.157325 3.219204 2.887458 4.837340 4.208026 6.064660 1.098389 7.501603 8.115730 6.299034 3.434108 5.905359 6.515990 4.983371 0.000000 10.061128 5.674066 2.852355 5.813107 8.365962 8.090776 4.450903 2.153156 3.243860 2.843598 4.826382 4.172592 6.261919 1.100703 7.649161 8.396888 6.840225 3.485077 5.894944 6.399658 4.931689 1.780760 0.000000 8.775871 4.978857 4.010334 4.471387 7.509171 6.606260 4.012754 2.164584 2.610385 3.460739 4.835867 4.611751 5.203240 1.099443 6.564889 7.095197 5.318916 2.338615 5.904970 5.874335 5.579411 1.761749 1.764710 0.000000 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2.112118 4.944288 5.627178 4.584836 6.782916 6.220464 7.023727 3.342816 5.855965 3.845640 3.304264 1.103715 3.768365 6.760238 5.368329 8.037572 6.110233 6.813487 5.163102 7.951879 8.663359 5.736757 5.729013 0.000000 1.2344238 0.1769644 0.1579119 -14.00073 -9.99512 -9.99463 -9.96971 -9.95902 -9.93976 -9.93739 -9.90529 -9.90130 -9.89772 -9.89177 -9.88994 -9.19776 -7.02287 -7.01008 -7.00883 -0.92338 -0.87896 -0.85268 -0.84320 -0.82257 -0.78247 -0.76362 -0.70764 -0.69442 -0.65967 -0.62635 -0.59933 -0.58616 -0.54944 -0.53762 -0.50353 -0.49156 -0.46888 -0.46777 -0.46283 -0.45275 -0.43834 -0.41824 -0.40008 -0.39347 -0.38597 -0.38172 -0.37719 -0.36802 -0.35390 -0.34749 -0.32814 -0.32023 -0.30823 -0.29871 -0.28553 -0.27121 -0.25156 -0.24754 -0.23925 -0.21939 -0.21459 -0.19485 -0.16361 -0.06586 -0.05616 -0.02797 -0.00604 0.01677 0.05268 0.05722 0.06846 0.08404 0.09327 0.10332 0.11653 0.12813 0.13339 0.13970 0.14066 0.14986 0.15834 0.16670 0.17697 0.18540 0.18725 0.19873 0.20069 0.21643 0.22793 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1.80113 1.80156 0.22801 0.22701 0.22759 0.71822 0.90762 0.90639 0.57987 0.89124 0.95183 1.15909 0.83117 0.81811 0.75784 0.95881 1.00525 1.16253 0.11230 0.19040 0.46219 1.15922 0.83112 0.82973 0.79685 0.95845 0.99356 1.15726 0.21256 0.19028 0.49780 1.15970 0.83036 0.88218 0.73771 1.12736 0.93890 0.87810 0.22416 -0.00604 0.30459 1.15933 0.83101 0.83892 0.78890 1.17409 0.94659 0.96006 0.48549 0.23330 0.19073 1.15974 0.83035 0.88651 0.72504 1.06508 0.98604 0.88461 0.11362 0.03309 0.28879 1.17432 0.81412 0.75966 0.30095 0.80098 0.93834 0.85441 -0.10263 -0.17629 0.12265 1.17430 0.81397 0.75166 0.35412 0.91923 0.88462 0.81218 -0.16704 -0.11296 0.16356 1.17434 0.81393 0.75291 0.54634 0.93248 0.91337 0.79127 0.11991 0.23501 0.24954 1.17439 0.81396 0.76206 0.38381 0.82270 0.92811 0.82093 -0.05031 -0.03260 0.18350 1.17432 0.81407 0.74756 0.54969 0.92229 0.91444 0.80448 0.14102 0.18789 0.23458 1.17429 0.81411 0.74657 0.51183 0.92597 0.89864 0.82407 0.13186 0.09310 0.24915 1.17441 0.81410 0.77446 0.28030 0.89345 0.86976 0.78305 0.05320 -0.01707 0.18010 1.17415 0.81430 0.72262 0.72854 0.93803 0.89234 0.92107 0.27581 0.16996 0.21613 1.17427 0.81408 0.74707 0.33914 0.90538 0.82922 0.86310 -0.01844 0.02919 0.24404 1.17435 0.81400 0.75772 0.58789 0.83969 0.91122 0.83186 0.03671 0.09188 0.23987 1.17448 0.81422 0.78397 0.47840 0.84140 0.95627 0.75262 0.20657 0.14356 0.20275 0.50994 0.20796 0.51882 0.24176 0.47996 0.17707 0.51906 0.25669 0.51255 0.26514 0.50984 0.25173 0.51236 0.24204 0.50608 0.19869 0.50631 0.21034 0.49841 0.20019 0.49848 0.20222 0.51065 0.24468 -3.5038 2.3222 0.3742 4.2201 -100.4074 -95.4540 -107.1521 15.6234 -10.3597 2.4026 0.5971 5.5505 -6.1476 15.6234 -10.3597 2.4026 -252.8419 -7.7865 19.0821 -32.9455 30.0916 46.8269 -16.9695 -2.6626 9.6642 -11.0803 -6853.6107 -1068.0387 -215.2081 157.3225 -362.8126 -141.8404 -27.0202 -27.7446 -37.9857 -1260.9703 -1217.5092 -216.4556 18.8183 -23.1133 -42.1594 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 0 237.60419999999988 AuxInfo=1/0/N:14,11,12,9,17,8,7,10,15,16,13,1,3,5,6,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:29ClNNN2NN2C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;s2;;s7s8;s3s8;s7;s10s11;s2s4;s8;s5s13;s1s6s15;s4s6;s9;s11;s2;s12;s14;s14;s14;s3;s3;s5;s5;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.202419 0.000000 10.812496 5.680282 0.000000 4.595192 2.406020 6.716255 0.000000 3.105544 2.793672 8.388202 3.733889 0.000000 2.738407 4.169698 9.131801 2.425115 3.739318 0.000000 6.587556 1.427680 4.254917 3.045284 4.190704 5.242632 0.000000 8.645551 3.796657 2.459590 4.330546 6.573667 6.755471 2.465559 0.000000 7.234996 2.515412 3.740167 2.980997 5.255156 5.397596 1.419120 1.410756 0.000000 9.419238 4.281022 1.399631 5.413189 7.000454 7.808769 2.855299 1.432066 2.457949 0.000000 7.568449 2.427803 3.736026 4.438353 4.829222 6.533311 1.419625 2.835014 2.443832 2.458682 0.000000 8.920405 3.728198 2.450196 5.435237 6.227818 7.690950 2.452952 2.458487 2.818348 1.422502 1.404974 0.000000 4.115490 1.383083 6.711612 1.369862 2.481395 2.789805 2.557564 4.541758 3.135298 5.326810 3.768693 4.993565 0.000000 9.522812 5.057405 2.903174 4.984074 7.775867 7.335085 3.854646 1.517813 2.542056 2.553848 4.352817 3.851355 5.537530 0.000000 2.790528 2.417992 8.045724 2.459581 1.405606 2.440784 3.806634 5.960067 4.562792 6.648745 4.806304 6.141025 1.453078 6.983521 0.000000 1.846281 3.657736 9.104074 2.749117 2.494510 1.344489 4.953857 6.863981 5.455240 7.725396 6.083128 7.367794 2.403883 7.688794 1.406033 0.000000 3.996257 3.617862 8.000009 1.360566 4.151244 1.361361 4.399748 5.575007 4.280548 6.729690 5.780649 6.794247 2.330891 6.034819 2.746098 2.292191 0.000000 6.769850 2.751353 4.630346 2.252587 5.232660 4.650516 2.164584 2.175778 1.091681 3.451281 3.426770 3.909785 2.853119 2.753694 4.288429 4.935175 3.421579 0.000000 7.416510 2.639840 4.613565 4.947709 4.475939 6.782945 2.188405 3.933264 3.444191 3.447290 1.098293 2.165444 4.014968 5.451065 4.766185 6.127536 6.226214 4.339026 0.000000 5.140016 1.024674 6.139027 3.268308 2.333722 4.644969 2.076475 4.541463 3.385249 4.766839 2.525776 3.928049 2.025247 5.903544 2.494735 3.865796 4.342443 3.750246 2.287570 0.000000 9.715212 4.594518 2.687080 6.469083 6.882202 8.664789 3.442938 3.454174 3.915167 2.183908 2.167277 1.096835 5.922237 4.734586 6.966246 8.250182 7.826749 5.006545 2.482947 4.607309 0.000000 10.220994 5.744680 2.894780 5.675933 8.495221 7.998591 4.512673 2.187369 3.283673 2.880831 4.872650 4.217967 6.250487 1.109428 7.702838 8.387885 6.689519 3.523959 5.949435 6.541197 4.984609 0.000000 10.216944 5.735796 2.906949 5.741173 8.409293 8.062977 4.512708 2.188068 3.282287 2.889200 4.878115 4.227657 6.254520 1.109458 7.669542 8.398927 6.775273 3.527730 5.955391 6.559062 4.997515 1.787998 0.000000 9.023915 5.028980 3.990074 4.439454 7.604782 6.665282 4.050445 2.171317 2.632847 3.471410 4.856720 4.629431 5.229160 1.101998 6.652691 7.179421 5.324323 2.381663 5.936511 5.972284 5.603381 1.781138 1.781509 0.000000 11.293618 6.279752 1.014519 6.998636 9.039176 9.422363 4.859552 2.676792 4.076838 2.110437 4.563304 3.374096 7.178913 2.542736 8.568838 9.529825 8.212556 4.800024 5.511602 6.848072 3.698970 2.355875 2.371701 3.635308 0.000000 11.434989 6.243069 1.015359 7.517951 8.855129 9.909535 4.848647 3.381714 4.560125 2.106493 4.059576 2.662021 7.380687 3.917943 8.650409 9.784243 8.832025 5.519249 4.762102 6.565892 2.464981 3.845776 3.862228 5.005300 1.742764 0.000000 3.947257 2.714487 8.006988 4.086213 1.022853 4.456140 3.969369 6.350112 5.117536 6.650037 4.431473 5.799981 2.779000 7.616551 2.086867 3.292410 4.697100 5.237474 4.003303 2.157086 6.385866 8.394127 8.145569 7.543862 8.701322 8.416065 0.000000 2.606034 3.802158 9.396066 4.520388 1.022440 4.010529 5.203276 7.587503 6.259045 8.010360 5.800197 7.203162 3.373475 8.773798 2.066412 2.669866 4.702087 6.189029 5.367324 3.297191 7.813554 9.482747 9.416215 8.567404 10.055517 9.844111 1.724849 0.000000 4.833999 4.496928 8.250140 2.097561 5.243135 2.096147 5.056944 5.797276 4.647536 7.074626 6.467932 7.339182 3.312900 5.982501 3.838225 3.275606 1.092730 3.645804 7.033702 5.305930 8.407748 6.581454 6.707194 5.126012 8.331751 9.146059 5.766459 5.778055 0.000000 1.2343842 0.1726440 0.1519826 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= 191 191 192 192 192 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 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= 8515 NPrTT= 43170 LenC2= 7381 LenP2D= 24151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.76D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1158.89978117347 -1158.92991211665 -0.030130943179 -1159.14115827929 -0.211246162641 -1159.16112188266 -0.019963603376 -1159.18428323997 -0.023161357309 -1159.18695422379 -0.002670983814 -1159.18708725508 -0.000133031289 -1159.18711267584 -0.000025420764 -1159.18712404339 -0.000011367551 -1159.18709162912 0.000032414268 -1159.18709175437 -0.000000125251 -1159.18709175538 -0.000000001011 -1159.18709198138 -0.000000225998 -1159.18709199493 -0.000000013544 -1159.18709199549 -0.000000000560 -1159.18709199553 -0.000000000045 -1159.18709199554 -0.000000000012 -1159.18709200 17 1.154989434385e+03 -5.161207939283e+03 1.627048566468e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.37848761e+00 9.13622549e-01 1.47207775e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.044618182 0.015351280 -0.002362524 -0.003527297 -0.003170968 0.001842651 0.011963087 -0.003895389 0.005479659 -0.004983332 0.000257968 -0.000470859 -0.000450680 -0.003341131 0.000392343 -0.000141144 -0.006954403 0.000978331 0.018451837 0.007437800 -0.001130319 -0.001259271 0.000861892 0.000918084 0.005769601 -0.003231813 -0.002611144 -0.013276397 0.000285706 -0.003118920 0.002277666 0.001994652 -0.000235369 -0.004304185 0.002334966 0.000543170 0.006348641 -0.004844660 -0.000943632 -0.002889932 -0.006876187 -0.006036888 -0.012988011 0.000943732 0.000282131 -0.038632559 -0.020798877 0.003924669 0.002585623 0.007172106 -0.000956074 -0.000577204 0.002025123 0.001677290 0.003139946 0.004049621 0.001495077 0.006722540 -0.005632026 0.001703853 -0.004263373 0.003230900 0.001705874 -0.004464964 -0.004038833 0.004483559 -0.004908108 -0.000556517 -0.002168157 0.002825198 0.000201081 0.000260623 -0.003590987 -0.011137023 -0.004724580 -0.006135083 0.010276973 0.002511311 -0.000313003 0.004619011 -0.009639159 0.000985230 0.006977725 0.007297448 0.001017979 0.006457292 -0.001098450 0.044618182 0.008536009 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1159.20512571416 -1159.20515975971 -0.000034045550 -1159.20515965063 0.000000109082 -1159.20515996356 -0.000000312926 -1159.20516002203 -0.000000058468 -1159.20516002839 -0.000000006367 -1159.20516002867 -0.000000000278 -1159.20516002871 -0.000000000039 -1159.20516002870 0.000000000006 -1159.20516003 9 1.154557811117e+03 -5.139275951080e+03 1.616289715300e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.703504 -14.045513 -14.029756 -14.007367 -14.006608 -14.002885 -9.994833 -9.992853 -9.973592 -9.962686 -9.944919 -9.942779 -9.907652 -9.906179 -9.901442 -9.894598 -9.890767 -9.182380 -7.007757 -6.994603 -6.994411 -0.927041 -0.883831 -0.857187 -0.839973 -0.817552 -0.764231 -0.757732 -0.706382 -0.693898 -0.661286 -0.626028 -0.603307 -0.591807 -0.551773 -0.541412 -0.518466 -0.496076 -0.479980 -0.473977 -0.469490 -0.460501 -0.441010 -0.411705 -0.402903 -0.391946 -0.384767 -0.378016 -0.370620 -0.365873 -0.351572 -0.350850 -0.326707 -0.321891 -0.310752 -0.300192 -0.291993 -0.274653 -0.264179 -0.250704 -0.236209 -0.216490 -0.209041 -0.196948 -0.156216 -0.058249 -0.054367 -0.030165 -0.020853 0.000800 0.031685 0.052635 0.078537 0.081448 0.089433 0.105156 0.109855 0.114203 0.127577 0.138132 0.145934 0.149201 0.154782 0.167225 0.178512 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22.803091 31.473248 31.485728 31.506013 31.514382 31.556398 217.724043 137.016874 22.045084 22.047412 22.047152 22.045444 22.045281 15.956207 15.956020 15.955194 15.955866 15.956666 15.956761 15.955261 15.954874 15.955051 15.956105 15.953282 21.398281 20.479731 20.497520 20.497276 1.799044 1.916655 1.921188 1.831540 2.138974 2.498465 1.892927 1.784519 1.672582 1.791460 1.481069 1.728291 1.840205 1.388236 1.715677 1.452464 1.539532 1.594706 1.362598 1.499080 1.509472 1.664275 1.542084 1.183376 1.369855 1.381063 0.938895 1.722883 1.470147 1.296533 1.351530 1.368824 1.217538 1.444771 1.426831 1.577846 2.380136 1.855288 1.999572 1.724822 1.181100 1.844930 1.725302 1.621279 1.878688 1.742916 1.406476 2.826630 1.739175 1.449540 1.284131 1.979927 1.406190 1.246057 1.313411 1.460160 1.790455 1.151880 1.165155 1.552110 1.132855 1.843269 1.656831 1.912870 1.041255 1.694846 1.531525 2.046902 1.230124 1.747507 1.545412 1.349187 1.347637 1.295185 1.358061 1.204317 1.504946 1.474790 1.332447 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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 N N N N N C C C C C C C C C C C H H H H H H H H H H H H 0.024776 -0.457695 -0.626835 -0.077019 -0.608422 0.027142 0.513475 0.406347 -0.529082 0.193443 -0.490341 -0.369610 0.194255 -0.852955 0.072944 -0.285196 -0.354232 0.282102 0.239419 0.342970 0.224249 0.222307 0.238432 0.245604 0.295230 0.283342 0.301393 0.299293 0.244664 0.00000 -14.00289 -9.99483 -9.99285 -9.97359 -9.96269 -9.94492 -9.94278 -9.90765 -9.90618 -9.90144 -9.89460 -9.89077 -9.18238 -7.00776 -6.99460 -6.99441 -0.92704 -0.88383 -0.85719 -0.83997 -0.81755 -0.76423 -0.75773 -0.70638 -0.69390 -0.66129 -0.62603 -0.60331 -0.59181 -0.55177 -0.54141 -0.51847 -0.49608 -0.47998 -0.47398 -0.46949 -0.46050 -0.44101 -0.41171 -0.40290 -0.39195 -0.38477 -0.37802 -0.37062 -0.36587 -0.35157 -0.35085 -0.32671 -0.32189 -0.31075 -0.30019 -0.29199 -0.27465 -0.26418 -0.25070 -0.23621 -0.21649 -0.20904 -0.19695 -0.15622 -0.05825 -0.05437 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-0.45811 0.44495 -0.21289 0.04724 0.47250 -1.01014 -0.16866 0.03758 0.71856 0.04820 -0.37214 0.06275 -0.30789 0.35080 -0.70813 0.14516 -0.31711 0.87658 0.40911 0.58970 0.65101 -0.41718 3.52898 -0.69992 0.82995 0.42084 0.53649 -0.23595 1.41486 -0.51800 0.30755 0.09062 0.44344 0.00804 -0.01934 0.01910 -0.11850 -0.11091 -0.10899 -0.01340 -0.01072 0.02284 -0.01719 -0.00608 0.00750 0.06190 -0.00951 -0.00237 -0.01461 -0.01582 0.00899 -0.08684 -0.04209 -0.02561 1 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22400 0.97483 1.01008 1.08993 0.91835 1.78565 1.79951 1.80209 0.22878 0.22753 0.22796 0.70345 0.88184 0.90842 0.65327 0.89684 0.98016 1.15907 0.83119 0.81708 0.75512 0.96499 1.00409 1.16229 0.12372 0.19650 0.45765 1.15902 0.83142 0.80881 0.76019 0.94844 0.99104 1.21691 0.19215 0.22729 0.56512 1.15969 0.83036 0.88208 0.74132 1.11484 0.95088 0.88189 0.21401 -0.00559 0.31340 1.15913 0.83127 0.81892 0.77552 1.03890 0.94255 1.14794 0.27947 0.19817 0.47023 1.15971 0.83038 0.88685 0.72067 1.07318 0.99058 0.88007 0.12633 -0.00795 0.29304 1.17433 0.81412 0.75874 0.30185 0.79716 0.94320 0.84667 -0.09048 -0.21856 0.19420 1.17433 0.81398 0.74838 0.38824 0.91295 0.87814 0.80619 -0.14460 -0.15941 0.21843 1.17434 0.81394 0.74890 0.57805 0.93403 0.92147 0.77573 0.09045 0.24152 0.24457 1.17440 0.81400 0.76243 0.36272 0.82501 0.93903 0.80209 -0.04238 -0.13911 0.17239 1.17434 0.81411 0.74489 0.56278 0.91738 0.90918 0.80188 0.14818 0.15322 0.26501 1.17431 0.81415 0.74410 0.52880 0.91834 0.90093 0.81606 0.15323 0.09302 0.26441 1.17433 0.81418 0.76949 0.25930 0.87363 0.87704 0.82092 0.05322 -0.01247 0.19397 1.17419 0.81432 0.72073 0.74310 0.93059 0.88496 0.91545 0.28053 0.17640 0.20953 1.17429 0.81408 0.75533 0.30831 0.91709 0.83374 0.84690 -0.09365 -0.01631 0.21365 1.17437 0.81413 0.74359 0.61485 0.79155 0.89580 0.85720 0.04350 0.09176 0.25028 1.17442 0.81425 0.78060 0.46645 0.83321 0.96393 0.77348 0.20121 0.15009 0.21147 0.50664 0.17986 0.51638 0.26761 0.49383 0.18845 0.51545 0.26971 0.50775 0.26925 0.50774 0.26921 0.51081 0.24099 0.49614 0.18121 0.49630 0.20140 0.49394 0.20267 0.48719 0.19542 0.51534 0.23753 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 N N N N N C C C C C C C C C C C H H H H H H H H H H H H -0.056533 -0.471694 -0.700391 -0.082888 -0.662098 0.047147 0.478778 0.363364 -0.522987 0.329419 -0.490970 -0.407352 0.176397 -0.849815 0.246564 -0.277012 -0.369105 0.313506 0.216005 0.317716 0.214837 0.223001 0.223050 0.248197 0.322651 0.302304 0.303392 0.317385 0.247133 0.00000 -2.25184191e+00 1.35982070e+00 -2.80894838e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7236 3.4563 -0.7140 6.7243 -101.3631 -91.4109 -111.5911 12.2116 -1.2937 0.1687 0.0919 10.0442 -10.1361 12.2116 -1.2937 0.1687 -383.9673 7.5104 21.3720 -35.7600 32.9935 4.8535 -22.3108 -6.8168 0.7032 -12.5734 -6883.2532 -1074.7945 -153.8865 18.4963 -14.7721 -136.5152 -66.9116 -22.2786 -62.8359 -1301.2659 -1323.1757 -234.6780 3.6882 -30.8509 -53.5117 0 -1159.20516 6.733E-9 4.772E-5 0.0683285,7.4675918,-7.5359203,9.0790568,-0.9618149,0.1254215 C01 [X(C11H12Cl1N5)] -2.2518419 1.3598207 -0.2808948 @ 0.000030011 0.000001577 0.000012702 -0.000009496 -0.000018186 -0.000005432 -0.000016748 0.000009864 -0.000042839 -0.000111871 0.000059925 -0.000022500 -0.000042202 0.000091305 0.000038659 -0.000027131 -0.000117197 -0.000001151 0.000022774 0.000027922 0.000005731 0.000024359 0.000006182 -0.000008831 -0.000023807 -0.000008616 0.000007127 0.000003794 0.000002107 0.000035216 -0.000007701 -0.000002200 -0.000003531 -0.000012223 -0.000001486 -0.000001620 -0.000090224 -0.000036934 0.000024710 -0.000008954 -0.000021596 -0.000010941 0.000193037 -0.000145386 -0.000004079 -0.000154560 0.000142478 -0.000021705 0.000161367 -0.000015645 0.000027661 0.000009664 -0.000003301 -0.000013457 0.000005657 -0.000008117 0.000000832 0.000004822 -0.000007350 0.000004683 0.000011850 -0.000002929 -0.000006034 0.000010344 0.000006981 -0.000001807 0.000004893 0.000011103 0.000009410 -0.000008297 0.000010422 0.000002956 0.000009700 0.000033647 0.000017662 0.000020577 -0.000021690 0.000006847 0.000004227 0.000019681 -0.000021614 0.000023458 -0.000002878 -0.000023477 -0.000027321 -0.000009683 -0.000005175 237.60419999999988 AuxInfo=1/0/N:14,11,12,9,17,8,7,10,15,16,13,1,3,5,6,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:29ClNNN2NN2C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;s2;;s7s8;s3s8;s7;s10s11;s2s4;s8;s5s13;s1s6s15;s4s6;s9;s11;s2;s12;s14;s14;s14;s3;s3;s5;s5;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000266496 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H12ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.60419999999988 0 1 AuxInfo=1/0/N:14,11,12,9,17,8,7,10,15,16,13,1,3,5,6,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:29ClNNN2NN2C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;s2;;s7s8;s3s8;s7;s10s11;s2s4;s8;s5s13;s1s6s15;s4s6;s9;s11;s2;s12;s14;s14;s14;s3;s3;s5;s5;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30645.inp" -scrdir="/scratch/" chk=000266496-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 000266496 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000214 0.000061 0.059518 0.016580 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.835791e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1209.2232234750 202 468 202 65 65 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 0 237.60419999999988 AuxInfo=1/0/N:14,11,12,9,17,8,7,10,15,16,13,1,3,5,6,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:29ClNNN2NN2C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;s2;;s7s8;s3s8;s7;s10s11;s2s4;s8;s5s13;s1s6s15;s4s6;s9;s11;s2;s12;s14;s14;s14;s3;s3;s5;s5;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.202419 0.000000 10.812496 5.680282 0.000000 4.595192 2.406020 6.716255 0.000000 3.105544 2.793671 8.388202 3.733889 0.000000 2.738408 4.169698 9.131801 2.425115 3.739319 0.000000 6.587557 1.427681 4.254916 3.045284 4.190704 5.242633 0.000000 8.645551 3.796657 2.459590 4.330546 6.573667 6.755471 2.465559 0.000000 7.234997 2.515412 3.740167 2.980997 5.255156 5.397597 1.419121 1.410755 0.000000 9.419239 4.281022 1.399630 5.413190 7.000454 7.808770 2.855299 1.432066 2.457949 0.000000 7.568449 2.427804 3.736026 4.438354 4.829222 6.533312 1.419625 2.835014 2.443832 2.458682 0.000000 8.920406 3.728199 2.450196 5.435237 6.227818 7.690951 2.452951 2.458487 2.818348 1.422502 1.404975 0.000000 4.115490 1.383082 6.711612 1.369862 2.481395 2.789806 2.557564 4.541757 3.135297 5.326810 3.768693 4.993565 0.000000 9.522812 5.057405 2.903175 4.984074 7.775866 7.335085 3.854646 1.517813 2.542056 2.553848 4.352817 3.851355 5.537529 0.000000 2.790529 2.417991 8.045723 2.459580 1.405606 2.440785 3.806634 5.960066 4.562791 6.648745 4.806303 6.141025 1.453078 6.983520 0.000000 1.846281 3.657736 9.104074 2.749118 2.494510 1.344490 4.953857 6.863981 5.455240 7.725397 6.083128 7.367795 2.403884 7.688794 1.406033 0.000000 3.996258 3.617861 8.000009 1.360566 4.151243 1.361361 4.399748 5.575007 4.280548 6.729691 5.780649 6.794247 2.330891 6.034818 2.746098 2.292191 0.000000 6.769850 2.751353 4.630346 2.252587 5.232660 4.650516 2.164584 2.175778 1.091682 3.451282 3.426771 3.909785 2.853119 2.753694 4.288429 4.935175 3.421579 0.000000 7.416511 2.639841 4.613565 4.947709 4.475939 6.782947 2.188406 3.933264 3.444191 3.447291 1.098293 2.165444 4.014968 5.451065 4.766185 6.127536 6.226215 4.339026 0.000000 5.140017 1.024674 6.139026 3.268308 2.333722 4.644970 2.076474 4.541463 3.385248 4.766840 2.525776 3.928049 2.025246 5.903543 2.494734 3.865796 4.342442 3.750246 2.287571 0.000000 9.715212 4.594519 2.687080 6.469083 6.882202 8.664790 3.442937 3.454173 3.915167 2.183908 2.167277 1.096834 5.922237 4.734586 6.966246 8.250182 7.826749 5.006546 2.482946 4.607309 0.000000 10.220995 5.744681 2.894780 5.675933 8.495221 7.998591 4.512674 2.187370 3.283673 2.880830 4.872650 4.217967 6.250486 1.109429 7.702837 8.387886 6.689520 3.523960 5.949436 6.541196 4.984608 0.000000 10.216944 5.735797 2.906949 5.741174 8.409293 8.062978 4.512709 2.188069 3.282287 2.889200 4.878115 4.227657 6.254520 1.109458 7.669542 8.398928 6.775274 3.527731 5.955392 6.559062 4.997515 1.787998 0.000000 9.023915 5.028980 3.990074 4.439455 7.604782 6.665283 4.050445 2.171316 2.632847 3.471409 4.856720 4.629430 5.229160 1.101997 6.652691 7.179421 5.324323 2.381663 5.936511 5.972283 5.603380 1.781138 1.781509 0.000000 11.293618 6.279752 1.014519 6.998635 9.039176 9.422363 4.859552 2.676791 4.076838 2.110437 4.563304 3.374095 7.178912 2.542736 8.568837 9.529825 8.212556 4.800024 5.511602 6.848072 3.698969 2.355875 2.371701 3.635307 0.000000 11.434989 6.243070 1.015360 7.517952 8.855129 9.909536 4.848647 3.381715 4.560126 2.106493 4.059577 2.662020 7.380686 3.917944 8.650409 9.784244 8.832025 5.519250 4.762102 6.565892 2.464981 3.845777 3.862229 5.005300 1.742765 0.000000 3.947257 2.714486 8.006988 4.086214 1.022853 4.456141 3.969369 6.350112 5.117536 6.650037 4.431473 5.799981 2.779000 7.616550 2.086867 3.292411 4.697100 5.237474 4.003303 2.157086 6.385865 8.394127 8.145569 7.543862 8.701321 8.416065 0.000000 2.606034 3.802158 9.396066 4.520389 1.022440 4.010529 5.203276 7.587503 6.259045 8.010361 5.800197 7.203162 3.373475 8.773798 2.066413 2.669866 4.702087 6.189029 5.367324 3.297191 7.813554 9.482748 9.416215 8.567404 10.055517 9.844111 1.724849 0.000000 4.834000 4.496928 8.250140 2.097561 5.243135 2.096148 5.056944 5.797276 4.647536 7.074626 6.467932 7.339182 3.312901 5.982501 3.838225 3.275607 1.092731 3.645803 7.033703 5.305930 8.407748 6.581453 6.707194 5.126012 8.331750 9.146059 5.766459 5.778055 0.000000 C11H12ClN5 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 0 237.60419999999988 AuxInfo=1/0/N:14,11,12,9,17,8,7,10,15,16,13,1,3,5,6,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:29ClNNN2NN2C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;s2;;s7s8;s3s8;s7;s10s11;s2s4;s8;s5s13;s1s6s15;s4s6;s9;s11;s2;s12;s14;s14;s14;s3;s3;s5;s5;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2343841 0.1726440 0.1519825 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= 8515 NPrTT= 43170 LenC2= 7381 LenP2D= 24151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.76D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1158.93264738299 -1158.91373913895 0.018908244042 -1159.14128252087 -0.227543381924 -1159.17487646457 -0.033593943701 -1159.20082627542 -0.025949810846 -1159.20458929381 -0.003763018389 -1159.20505324038 -0.000463946569 -1159.20505874079 -0.000005500413 -1159.20507879907 -0.000020058274 -1159.20516632177 -0.000087522706 -1159.20516605704 0.000000264727 -1159.20516661003 -0.000000552989 -1159.20516674706 -0.000000137031 -1159.20516681182 -0.000000064752 -1159.20516681287 -0.000000001058 -1159.20516681309 -0.000000000212 -1159.20516681305 0.000000000032 -1159.20516681306 -0.000000000005 -1159.20516681 18 1.154557864990e+03 -5.139276073425e+03 1.616289818147e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388108. 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= 20503 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= 9.89D-15 1.11D-09 XBig12= 1.00D+03 2.05D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.89D-15 1.11D-09 XBig12= 1.76D+02 2.62D+00. 87 vectors produced by pass 2 Test12= 9.89D-15 1.11D-09 XBig12= 1.19D+00 2.42D-01. 87 vectors produced by pass 3 Test12= 9.89D-15 1.11D-09 XBig12= 1.92D-03 5.29D-03. 67 vectors produced by pass 4 Test12= 9.89D-15 1.11D-09 XBig12= 5.73D-07 8.08D-05. 12 vectors produced by pass 5 Test12= 9.89D-15 1.11D-09 XBig12= 4.54D-11 5.24D-07. 2 vectors produced by pass 6 Test12= 9.89D-15 1.11D-09 XBig12= 3.68D-15 6.88D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 429 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.925 5.813 179.252 -0.434 -0.022 71.259 606.949 31.105 399.456 -2.598 -0.749 108.482 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1673.500S Sat Mar 3 22:37:08 2018 -100.70350 -14.04551 -14.02977 -14.00737 -14.00661 -14.00288 -9.99483 -9.99285 -9.97359 -9.96268 -9.94492 -9.94278 -9.90765 -9.90618 -9.90144 -9.89460 -9.89077 -9.18237 -7.00775 -6.99460 -6.99441 -0.92704 -0.88383 -0.85719 -0.83997 -0.81755 -0.76423 -0.75773 -0.70638 -0.69390 -0.66128 -0.62603 -0.60331 -0.59181 -0.55177 -0.54141 -0.51847 -0.49607 -0.47998 -0.47398 -0.46949 -0.46050 -0.44101 -0.41170 -0.40290 -0.39194 -0.38477 -0.37801 -0.37062 -0.36587 -0.35157 -0.35085 -0.32671 -0.32189 -0.31075 -0.30019 -0.29199 -0.27465 -0.26418 -0.25070 -0.23621 -0.21649 -0.20904 -0.19695 -0.15622 -0.05825 -0.05437 -0.03016 -0.02085 0.00080 0.03168 0.05264 0.07853 0.08145 0.08943 0.10516 0.10986 0.11420 0.12758 0.13814 0.14593 0.14920 0.15479 0.16722 0.17852 0.17898 0.18396 0.19412 0.20683 0.22031 0.23074 0.24239 0.24615 0.24798 0.25441 0.26323 0.26789 0.27251 0.28662 0.28866 0.29966 0.31445 0.32466 0.32696 0.33193 0.34492 0.35849 0.35925 0.36416 0.36721 0.37682 0.38273 0.38457 0.39346 0.40312 0.40637 0.41878 0.42257 0.42848 0.42971 0.43669 0.44290 0.45500 0.47513 0.48988 0.49806 0.51374 0.52714 0.53609 0.54338 0.55232 0.56445 0.58428 0.59403 0.60114 0.61483 0.63933 0.64785 0.65916 0.67734 0.68930 0.69701 0.70165 0.72007 0.73417 0.74611 0.75930 0.77994 0.80805 0.82424 0.84366 0.86088 0.88057 0.90247 0.91389 0.92489 0.92620 0.94382 0.96756 0.98247 1.01518 1.04370 1.05173 1.06501 1.07293 1.09159 1.09686 1.12331 1.16932 1.18236 1.20082 1.21806 1.23229 1.32189 1.34386 1.38065 1.40580 1.43468 1.45769 1.48892 1.55746 5.87790 5.91254 5.91487 8.82208 22.29054 22.34823 22.47781 22.54804 22.57172 22.60010 22.63235 22.66690 22.67378 22.72709 22.80309 31.47324 31.48573 31.50601 31.51438 31.55640 217.72405 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 N N N N N C C C C C C C C C C C H H H H H H H H H H H H -0.056567 -0.471695 -0.700434 -0.082854 -0.662100 0.047138 0.478746 0.363464 -0.522979 0.329476 -0.491041 -0.407375 0.176431 -0.849861 0.246576 -0.276992 -0.369230 0.313511 0.216022 0.317715 0.214851 0.223000 0.223051 0.248195 0.322657 0.302306 0.303417 0.317406 0.247163 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl N N N N N C C C C C C C C C C C -0.056567 -0.153979 -0.075470 -0.082854 -0.041276 0.047138 0.478746 0.363464 -0.209468 0.329476 -0.275019 -0.192524 0.176431 -0.155615 0.246576 -0.276992 -0.122067 0.00000 -2.15626243e+00 -1.47578118e+00 4.14337329e-01 3.26924558e+02 5.81297067e+00 1.79251950e+02 -4.34451604e-01 -2.22442600e-02 7.12594952e+01 -9.2006 -2.8741 0.0007 0.0011 0.0014 5.6019 30.2114 37.2695 77.5491 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 30.1830 37.2572 77.5474 98.2369 151.8434 174.1804 175.3848 202.5218 212.8438 241.5624 253.3563 297.6430 300.2378 303.9818 327.5621 361.1916 365.6994 385.3784 431.2100 437.2426 451.5289 519.4364 541.6801 554.3361 573.3122 587.7431 595.3862 643.3344 667.3512 703.3026 728.1080 730.7784 755.4303 786.4610 791.8208 800.1625 892.3395 901.8456 914.8901 932.0740 954.0212 993.9641 1024.9232 1046.2648 1084.9875 1132.2667 1151.8467 1168.4142 1193.5824 1241.7377 1287.5057 1302.6155 1315.8135 1336.9208 1380.7893 1392.4089 1396.5843 1421.7284 1451.7375 1470.2057 1474.6830 1485.0824 1513.9775 1555.1488 1559.0267 1599.8063 1628.5806 1637.7547 1645.0655 2950.3987 3016.4897 3090.1983 3103.0955 3132.7939 3175.1362 3178.2945 3476.3728 3495.0313 3573.7070 3605.7037 3713.7286 5.5168 5.4066 5.9847 5.3402 3.5314 1.1945 4.7591 4.5459 3.6046 4.8622 5.7448 2.3658 2.4387 1.5793 1.3544 8.7326 1.3398 2.5933 3.2543 3.0540 4.9012 4.7372 4.3939 5.8524 3.1012 4.9007 5.4130 1.3564 1.3941 6.5226 4.2728 4.1426 6.5276 4.9574 5.5250 1.5761 4.5666 1.4687 1.3835 1.3222 2.8781 1.6926 1.4898 1.5122 1.9969 3.4075 1.6955 1.7293 3.0682 2.5355 1.4340 5.2477 2.8929 3.0954 4.2075 1.7031 1.3962 3.5926 3.1254 2.7257 1.0526 1.5253 2.8934 3.8671 5.0064 4.2304 1.6052 1.1968 2.5057 1.0398 1.0973 1.0950 1.0874 1.0960 1.0923 1.0925 1.0455 1.0748 1.0448 1.1000 1.1036 0.0030 0.0044 0.0212 0.0304 0.0480 0.0214 0.0863 0.1099 0.0962 0.1672 0.2173 0.1235 0.1295 0.0860 0.0856 0.6712 0.1056 0.2269 0.3565 0.3440 0.5887 0.7531 0.7596 1.0596 0.6006 0.9974 1.1305 0.3308 0.3658 1.9009 1.3346 1.3034 2.1948 1.8066 2.0410 0.5946 2.1424 0.7038 0.6823 0.6768 1.5434 0.9853 0.9220 0.9753 1.3850 2.5739 1.3254 1.3910 2.5753 2.3034 1.4005 5.2463 2.9510 3.2597 4.7264 1.9455 1.6045 4.2785 3.8809 3.4713 1.3486 1.9819 3.9074 5.5103 7.1694 6.3793 2.5083 1.8913 3.9952 5.3327 5.8829 6.1609 6.1695 6.3375 6.4883 6.5025 7.4444 7.7354 7.8618 8.4260 8.9677 0.9501 0.2200 1.4914 3.7809 0.6790 1.4550 3.6267 0.0832 1.9445 2.0653 1.3608 65.1061 34.3246 173.7114 23.5934 16.3030 25.3428 8.3767 3.5305 5.0917 4.5381 16.1456 1.0381 12.2294 7.2915 3.3681 31.5573 256.4000 55.6568 29.0529 0.4015 1.2471 4.0326 18.1482 15.7597 70.7181 26.0044 18.5888 0.6293 16.3105 9.7155 27.1511 22.0455 8.4073 168.0039 5.6523 17.2195 15.0716 11.9935 10.7277 5.4380 13.4224 95.5128 56.0370 2.8984 66.1946 11.8051 9.3782 145.8424 124.9761 14.5217 62.4733 221.0016 852.4482 5.0332 115.3760 47.7893 122.5315 155.3358 49.3618 28.5557 11.2299 21.3852 29.3058 14.0542 8.1016 25.3420 21.6118 99.4660 34.7320 21.6027 17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.17 0.00 0.00 -0.09 0.00 0.00 0.08 0.00 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