Gaussian 09 GINC-KIMIK2072 CBGUSER 000287946 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 121.5239 0 1 AuxInfo=1/0/N:8,7,4,5,3,6,1,2/CRV:2.3,6.3/rA:18ClNCCCC3C3CHHHHHHHHHH/rB:;s2;s3;s2;s1s4;s5s6;s2;s3;s3;s4;s4;s5;s5;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25055.inp" -scrdir="/scratch/" chk=000287946.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 000287946 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 3 2 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 8 8 8 6 3 5 8 4 9 10 6 11 12 7 13 14 7 15 16 17 18 1.7364 1.4997 1.5037 1.493 1.5414 1.111 1.1112 1.4899 1.1083 1.1141 1.5034 1.1169 1.1148 1.3342 1.0883 1.1025 1.0998 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 2 2 2 4 4 9 3 3 3 6 6 11 2 2 2 7 7 13 1 1 4 5 5 6 2 2 2 16 16 17 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 5 8 8 4 9 10 9 10 10 6 11 12 11 12 12 7 13 14 13 14 14 4 7 7 6 15 15 16 17 18 17 18 18 111.8414 110.4328 109.9904 109.0916 113.1511 108.1093 109.7865 109.4063 107.2183 110.0095 110.0084 109.9276 111.8289 108.8352 106.1477 112.8196 105.9983 113.1223 109.0239 108.558 107.0756 114.6291 120.5564 124.8067 121.4018 115.5352 123.063 108.846 115.1813 109.0259 108.3888 106.6745 108.395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 8 8 8 3 3 3 8 8 8 3 3 3 5 5 5 2 2 2 9 9 9 10 10 10 3 3 11 11 12 12 2 2 13 13 14 14 1 1 4 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 3 3 3 3 3 3 5 5 5 5 5 5 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 4 9 10 4 9 10 7 13 14 7 13 14 16 17 18 16 17 18 6 11 12 6 11 12 6 11 12 1 7 1 7 1 7 6 15 6 15 6 15 5 15 5 15 63.2894 -59.2303 -177.8212 -173.8669 63.6134 -54.9775 -43.2299 -162.4739 80.4887 -166.3247 74.4313 -42.6061 61.6294 -60.2963 177.6317 -174.4532 63.6211 -58.4508 -49.7508 -173.3753 70.0834 74.7671 -48.8574 -165.3987 -167.8283 68.5472 -47.9941 -160.847 20.1704 -38.2904 142.7269 78.6576 -100.3251 11.7266 -168.2479 129.2017 -50.7727 -114.4779 65.5476 -179.679 0.2934 -0.753 179.2195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 108 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 18 18 18 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= 2628 NPrTT= 12758 LenC2= 2534 LenP2D= 9097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.02D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00461 0.00482 0.00729 0.01267 0.01406 0.01781 0.01950 0.03533 0.04347 0.04713 0.05485 0.05988 0.06580 0.06824 0.07268 0.08514 0.08894 0.09005 0.10078 0.10315 0.11594 0.15449 0.15754 0.16012 0.16113 0.16282 0.17285 0.18521 0.20296 0.24646 0.26549 0.27866 0.29992 0.31099 0.31675 0.32075 0.32167 0.32446 0.32479 0.32775 0.32933 0.33030 0.33405 0.33577 0.33846 0.34296 0.35028 0.57974 RFO step: Lambda=-6.57475648D-07. 1 2 3 0.00133946 0.00000100 0.00000000 0.00000094 0.00000037 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.48220 2.79610 2.79377 2.78410 2.92359 2.11820 2.08860 2.84753 2.09088 2.09086 2.86789 2.09475 2.12620 2.55099 2.06895 2.08689 2.11690 2.08841 1.96368 1.98080 1.95773 1.92689 1.95302 1.89336 1.90362 1.91136 1.87457 1.90474 1.91900 1.92403 1.92373 1.91705 1.87525 1.96539 1.89287 1.95281 1.90541 1.88947 1.85423 2.00981 2.09442 2.17896 2.10870 2.05391 2.12055 1.91542 1.98124 1.91294 1.88636 1.88358 1.88156 1.12354 -1.00023 -3.06517 -2.91306 1.24636 -0.81859 -0.77746 -2.88808 1.35555 -3.03601 1.13655 -0.90300 0.99821 -1.11454 3.06384 -3.03535 1.13509 -0.96972 -0.82923 -2.94122 1.27764 1.32349 -0.78850 -2.85282 -2.91284 1.25836 -0.80597 -2.85929 0.28084 -0.75019 2.38995 1.31276 -1.83029 0.19985 -2.93476 2.30329 -0.83133 -1.96850 1.18007 -3.10817 0.02617 0.03494 -3.11390 -0.00015 -0.00014 -0.00012 0.00004 0.00008 -0.00002 -0.00001 -0.00029 0.00002 0.00004 0.00009 0.00003 -0.00011 -0.00004 -0.00004 0.00002 -0.00010 0.00004 0.00003 0.00000 -0.00004 -0.00001 0.00004 -0.00004 -0.00003 0.00003 0.00001 0.00000 -0.00003 0.00004 0.00005 -0.00003 -0.00003 -0.00002 -0.00006 0.00000 0.00004 0.00003 0.00001 -0.00012 0.00004 0.00008 -0.00006 -0.00006 0.00012 -0.00002 0.00001 0.00004 0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00004 -0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00001 -0.00004 -0.00001 0.00003 -0.00001 0.00002 0.00004 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00001 -0.00006 -0.00006 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 0.00016 -0.00010 0.00009 -0.00014 0.00015 -0.00006 0.00009 -0.00031 -0.00001 0.00003 0.00002 0.00015 -0.00007 -0.00012 -0.00012 0.00005 -0.00015 0.00003 0.00053 0.00002 0.00024 0.00003 0.00024 0.00014 -0.00025 -0.00003 -0.00013 0.00006 -0.00032 0.00017 0.00020 0.00001 -0.00012 0.00000 0.00012 0.00022 -0.00013 -0.00011 -0.00012 -0.00035 -0.00022 0.00057 -0.00034 0.00003 0.00031 0.00013 0.00007 0.00005 -0.00007 -0.00016 -0.00004 -0.00079 -0.00066 -0.00073 0.00004 0.00017 0.00010 0.00027 0.00035 0.00029 -0.00043 -0.00035 -0.00041 -0.00072 -0.00077 -0.00080 0.00026 0.00021 0.00018 0.00092 0.00084 0.00108 0.00107 0.00099 0.00123 0.00075 0.00067 0.00091 -0.00047 -0.00037 -0.00071 -0.00061 -0.00073 -0.00062 -0.00005 0.00014 0.00002 0.00021 -0.00025 -0.00006 0.00010 -0.00010 -0.00001 -0.00021 -0.00066 -0.00037 -0.00037 0.00022 0.00027 -0.00002 -0.00008 -0.00087 0.00009 0.00011 0.00025 0.00002 -0.00036 -0.00008 -0.00004 0.00005 -0.00024 0.00010 0.00022 -0.00027 -0.00077 0.00025 0.00035 -0.00080 0.00011 -0.00009 0.00017 0.00023 -0.00025 0.00023 0.00037 -0.00014 -0.00045 0.00021 -0.00112 -0.00001 0.00016 0.00054 0.00022 -0.00032 0.00029 0.00003 -0.00005 -0.00051 0.00056 -0.00035 0.00016 0.00023 0.00015 -0.00047 0.00025 -0.00095 -0.00151 -0.00141 -0.00207 -0.00263 -0.00254 0.00074 0.00118 0.00160 0.00160 0.00204 0.00246 0.00123 0.00118 0.00059 0.00061 0.00056 -0.00003 0.00041 -0.00003 0.00053 0.00109 0.00064 0.00121 0.00130 0.00086 0.00142 -0.00001 0.00000 0.00007 0.00007 -0.00035 -0.00035 -0.00027 -0.00025 -0.00144 -0.00142 -0.00080 -0.00078 -0.00013 -0.00015 -0.00013 -0.00015 -0.00051 -0.00047 -0.00028 0.00007 0.00041 -0.00008 0.00002 -0.00118 0.00008 0.00014 0.00027 0.00017 -0.00042 -0.00020 -0.00017 0.00010 -0.00040 0.00013 0.00075 -0.00025 -0.00053 0.00028 0.00059 -0.00067 -0.00014 -0.00012 0.00004 0.00029 -0.00057 0.00040 0.00057 -0.00013 -0.00057 0.00021 -0.00100 0.00021 0.00003 0.00043 0.00011 -0.00067 0.00007 0.00060 -0.00039 -0.00048 0.00087 -0.00022 0.00023 0.00028 0.00008 -0.00063 0.00021 -0.00174 -0.00217 -0.00214 -0.00204 -0.00246 -0.00243 0.00102 0.00153 0.00190 0.00117 0.00169 0.00205 0.00051 0.00041 -0.00021 0.00087 0.00077 0.00015 0.00133 0.00080 0.00161 0.00216 0.00163 0.00244 0.00206 0.00153 0.00233 -0.00048 -0.00037 -0.00064 -0.00053 -0.00108 -0.00097 -0.00032 -0.00011 -0.00142 -0.00121 -0.00105 -0.00084 -0.00003 -0.00025 -0.00014 -0.00036 3.48169 2.79563 2.79348 2.78418 2.92400 2.11812 2.08862 2.84635 2.09096 2.09101 2.86816 2.09492 2.12578 2.55079 2.06879 2.08699 2.11651 2.08854 1.96443 1.98054 1.95720 1.92717 1.95361 1.89269 1.90348 1.91124 1.87461 1.90503 1.91843 1.92443 1.92430 1.91692 1.87468 1.96560 1.89188 1.95302 1.90543 1.88990 1.85434 2.00913 2.09449 2.17956 2.10831 2.05343 2.12143 1.91520 1.98147 1.91323 1.88645 1.88296 1.88177 1.12179 -1.00240 -3.06731 -2.91510 1.24389 -0.82102 -0.77644 -2.88655 1.35745 -3.03483 1.13825 -0.90095 0.99872 -1.11413 3.06363 -3.03448 1.13585 -0.96957 -0.82790 -2.94042 1.27925 1.32565 -0.78687 -2.85038 -2.91078 1.25988 -0.80363 -2.85977 0.28047 -0.75083 2.38941 1.31168 -1.83126 0.19953 -2.93487 2.30187 -0.83254 -1.96955 1.17923 -3.10820 0.02592 0.03481 -3.11426 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000294 0.000055 0.005772 0.001339 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.010525e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 8 8 8 6 3 5 8 4 9 10 6 11 12 7 13 14 7 15 16 17 18 1.8427 1.4796 1.4784 1.4733 1.5471 1.1209 1.1052 1.5068 1.1064 1.1064 1.5176 1.1085 1.1251 1.3499 1.0948 1.1043 1.1202 1.1051 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 3 3 5 2 2 2 4 4 9 3 3 3 6 6 11 2 2 2 7 7 13 1 1 4 5 5 6 2 2 2 16 16 17 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 5 8 8 4 9 10 9 10 10 6 11 12 11 12 12 7 13 14 13 14 14 4 7 7 6 15 15 16 17 18 17 18 18 112.5106 113.4913 112.1697 110.4026 111.8999 108.4813 109.0695 109.5128 107.4052 109.1335 109.9507 110.2386 110.2217 109.8386 107.4441 112.6085 108.4537 111.8877 109.1719 108.2588 106.2396 115.1534 120.0015 124.8451 120.8197 117.6803 121.4987 109.7453 113.5166 109.6036 108.0806 107.9213 107.8056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 8 8 8 3 3 3 8 8 8 3 3 3 5 5 5 2 2 2 9 9 9 10 10 10 3 3 11 11 12 12 2 2 13 13 14 14 1 1 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 3 3 3 3 3 3 5 5 5 5 5 5 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 9 10 4 9 10 7 13 14 7 13 14 16 17 18 16 17 18 6 11 12 6 11 12 6 11 12 1 7 1 7 1 7 6 15 6 15 6 15 5 15 5 64.3739 -57.3089 -175.6215 -166.9063 71.4109 -46.9017 -44.5451 -165.4749 77.6673 -173.9504 65.1198 -51.7381 57.1931 -63.8583 175.5452 -173.9129 65.0357 -55.5608 -47.5115 -168.5197 73.2034 75.8304 -45.1777 -163.4547 -166.8934 72.0985 -46.1785 -163.8254 16.0912 -42.9826 136.9339 75.2154 -104.8681 11.4507 -168.1496 131.9688 -47.6315 -112.7867 67.613 -178.0852 1.4997 2.0021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 121.5239 AuxInfo=1/0/N:8,7,4,5,3,6,1,2/CRV:2.3,6.3/rA:18ClNCCCC3C3CHHHHHHHHHH/rB:;s2;s3;s2;s1s4;s5s6;s2;s3;s3;s4;s4;s5;s5;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.532806 0.000000 4.052373 1.499730 0.000000 2.718713 2.477379 1.541424 0.000000 4.089246 1.503669 2.487605 2.968637 0.000000 1.736425 2.804498 2.483458 1.489928 2.476006 0.000000 2.674088 2.504972 2.835769 2.503846 1.503443 1.334175 0.000000 5.978274 1.493031 2.457994 3.808957 2.454617 4.242836 3.796402 0.000000 4.304882 2.189451 1.111007 2.183980 2.786136 2.859324 3.113618 2.787690 0.000000 4.882011 2.126030 1.111216 2.179228 3.433886 3.433034 3.893454 2.641314 1.788865 0.000000 2.809785 3.440747 2.184779 1.108265 3.927076 2.162432 3.338683 4.631348 2.453513 2.574484 0.000000 3.093592 2.812553 2.188113 1.114102 3.493773 2.129064 3.089365 4.133741 3.096196 2.443775 1.776586 0.000000 4.722995 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74381 1.22406 0.97412 1.01054 1.08327 0.93223 1.78363 1.80339 1.80206 0.22830 0.22706 0.22771 0.68633 0.93404 0.91107 0.54023 0.95832 0.96786 1.15954 0.83076 0.84235 0.76625 0.88987 0.88369 1.19461 0.07493 0.05819 0.39860 1.17436 0.81423 0.73189 0.62785 0.86864 0.84766 0.90434 0.07863 0.12378 0.20873 1.17424 0.81416 0.72599 0.62787 0.87570 0.88069 0.93020 0.06389 0.13449 0.19634 1.17433 0.81421 0.73452 0.63435 0.87624 0.83193 0.92841 0.07421 0.10475 0.19550 1.17443 0.81402 0.75708 0.53037 0.77338 0.95979 0.84142 -0.06879 0.03480 0.26013 1.17434 0.81413 0.74623 0.48072 0.89277 0.93631 0.79725 0.03058 0.09173 0.23558 1.17429 0.81431 0.73574 0.68118 0.79467 0.95030 0.93566 0.09109 0.23193 0.21664 0.51378 0.28622 0.51396 0.26816 0.50815 0.26704 0.50531 0.25067 0.50947 0.25940 0.51017 0.29418 0.51418 0.24431 0.51403 0.25566 0.51556 0.28493 0.51413 0.25971 2.3211 -0.0341 0.9568 2.5108 -58.9360 -50.6777 -58.0064 0.4123 1.2805 0.0039 -3.0627 5.1957 -2.1330 0.4123 1.2805 0.0039 70.4625 5.9151 -6.0819 15.6003 1.2529 -2.7533 14.9906 0.3190 -3.7004 -0.6313 -1407.3712 -334.9794 -99.1912 -9.4202 -0.4393 -12.6119 -0.8860 11.4316 0.3830 -283.6584 -254.7913 -74.2400 -0.8969 -3.9144 1.5486 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 121.5239 AuxInfo=1/0/N:8,7,4,5,3,6,1,2/CRV:2.3,6.3/rA:18ClNCCCC3C3CHHHHHHHHHH/rB:;s2;s3;s2;s1s4;s5s6;s2;s3;s3;s4;s4;s5;s5;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.628961 0.000000 4.174382 1.479633 0.000000 2.833112 2.485733 1.547095 0.000000 4.206901 1.478397 2.459664 2.989484 0.000000 1.842699 2.796462 2.488435 1.506846 2.494937 0.000000 2.775869 2.492771 2.830111 2.533242 1.517624 1.349924 0.000000 6.090161 1.473284 2.469363 3.812798 2.449498 4.250399 3.805082 0.000000 4.434969 2.164011 1.120901 2.187021 2.735416 2.864480 3.089167 2.861208 0.000000 5.000538 2.108948 1.105240 2.181132 3.399975 3.436518 3.887495 2.613837 1.794193 0.000000 2.910093 3.433323 2.187667 1.106448 3.907453 2.155780 3.326373 4.641738 2.428704 2.600458 0.000000 3.175619 2.854850 2.191348 1.106438 3.555470 2.150910 3.153428 4.116586 3.095221 2.439421 1.783931 0.000000 4.835320 2.109951 3.390636 3.864628 1.108493 3.268842 2.153339 2.729334 3.789837 4.202915 4.865693 4.217096 0.000000 4.781546 2.166053 2.902011 3.651522 1.125138 3.163499 2.153856 2.684837 2.738535 3.837306 4.382330 4.408885 1.786691 0.000000 2.919634 3.482019 3.913027 3.528939 2.246237 2.136675 1.094843 4.682096 4.065881 4.979556 4.219401 4.101071 2.526139 2.636469 0.000000 6.600668 2.118830 2.707085 4.049433 3.400770 4.804556 4.607981 1.104333 3.233601 2.378230 4.796992 4.158964 3.689720 3.732668 5.565725 0.000000 6.508585 2.177733 2.822889 4.292573 2.807783 4.684703 4.174308 1.120217 2.765866 3.017128 4.959916 4.811525 3.230337 2.573547 4.986186 1.800642 0.000000 6.595666 2.117650 3.415548 4.585918 2.667484 4.789794 4.117100 1.105138 3.857789 3.626663 5.518648 4.786199 2.478270 2.942821 4.831748 1.786608 1.798150 0.000000 4.5611079 0.9021134 0.7779887 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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2628 NPrTT= 12758 LenC2= 2531 LenP2D= 9062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.18D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -748.751510433756 -748.784417310699 -0.032906876943 -748.904419411889 -0.120002101190 -748.903663809881 0.000755602009 -748.921555989733 -0.017892179853 -748.921861418107 -0.000305428374 -748.921873537213 -0.000012119106 -748.921876285755 -0.000002748543 -748.921831178463 0.000045107292 -748.921831379621 -0.000000201158 -748.921831367515 0.000000012107 -748.921831401633 -0.000000034118 -748.921831402663 -0.000000001030 -748.921831402910 -0.000000000247 -748.921831402940 -0.000000000029 -748.921831402944 -0.000000000005 -748.921831403 16 7.463577467920e+02 -2.646988181817e+03 7.104953926464e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18332017. IVT= 54874 IEndB= 54874 NGot= 402653184 MDV= 385272870 LenX= 385272870 LenY= 385260765 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.13180662e-01 -1.34278622e-02 3.76450405e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.045478638 -0.000818712 -0.000052089 0.004361625 0.000637383 0.017893466 0.001715204 -0.000054340 -0.011949252 0.007206332 -0.012070686 -0.005016894 0.007950214 -0.004161113 -0.014494230 0.019077628 -0.006247508 0.000050272 0.012657078 0.012671768 0.001773188 -0.005117251 -0.001478811 -0.017804834 0.000304530 0.002451286 0.004445286 -0.000776844 0.003352281 0.000610454 -0.000347012 0.002549304 0.001006268 0.001318529 0.000535672 0.003484377 -0.000828809 -0.001162950 0.004985021 0.002856962 -0.000285719 0.003101707 -0.005275397 0.002478913 0.001014684 0.000469345 -0.002018809 0.000312077 -0.000607330 0.001099487 0.010665530 0.000513834 0.002522555 -0.000025030 0.045478638 0.009032862 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -748.928607474358 -748.928632582784 -0.000025108426 -748.928631757671 0.000000825113 -748.928633308473 -0.000001550802 -748.928633329531 -0.000000021058 -748.928633339292 -0.000000009761 -748.928633340820 -0.000000001528 -748.928633340849 -0.000000000030 -748.928633340848 0.000000000001 -748.928633341 9 7.461219139580e+02 -2.636522540371e+03 7.053987848749e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18331810. IVT= 54874 IEndB= 54874 NGot= 402653184 MDV= 385272870 LenX= 385272870 LenY= 385260765 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= 5886 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 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 -100.690117 -13.995902 -9.956302 -9.934001 -9.929059 -9.916883 -9.910781 -9.909737 -9.169117 -6.994544 -6.981409 -6.981019 -0.851587 -0.780903 -0.707486 -0.693836 -0.623318 -0.585406 -0.548580 -0.462874 -0.445568 -0.426244 -0.417213 -0.391071 -0.381118 -0.363281 -0.360458 -0.345779 -0.332162 -0.310248 -0.301033 -0.283267 -0.256221 -0.209189 -0.167875 -0.021822 -0.009178 0.079939 0.089203 0.096313 0.114724 0.123076 0.135207 0.151742 0.157724 0.163035 0.165359 0.178977 0.189629 0.194368 0.204960 0.219923 0.237991 0.256595 0.278148 0.298408 0.302187 0.319094 0.325954 0.340776 0.357483 0.369079 0.377084 0.384669 0.405355 0.419234 0.451026 0.471681 0.492482 0.529076 0.555445 0.601168 0.625695 0.692783 0.701279 0.725914 0.766428 0.771198 0.811997 0.847347 0.918026 0.929365 0.947967 0.979099 1.005978 1.025112 1.059443 1.112744 1.120048 1.126493 1.148693 1.187943 1.228326 1.317156 1.386282 1.523424 5.891445 5.914394 5.921588 8.783434 22.367181 22.536197 22.578545 22.588959 22.649856 22.703651 31.521985 217.678209 137.016942 22.049605 15.957647 15.958258 15.958796 15.957709 15.956371 15.955280 21.398057 20.479513 20.497175 20.497319 1.707272 2.303207 2.135374 1.489130 1.718270 1.460616 1.535472 1.204818 1.399075 1.313758 1.100823 1.084956 1.551853 1.126973 1.271544 1.222794 1.157409 1.420638 1.691515 1.859773 2.349158 1.615717 1.658143 1.505718 2.594442 1.204030 1.150728 1.500346 1.111760 1.275792 1.166397 1.377212 1.360704 1.190755 1.162453 1.225486 1.267937 1.345912 1.208783 1.353386 1.196888 1.314417 1.465821 1.139049 1.333279 2.096584 1.984251 2.171781 1.443035 1.529736 2.010339 1.470088 1.892548 1.971091 2.393219 2.329199 2.376958 2.303807 1.823226 2.617342 2.420369 2.780207 3.177634 2.580536 2.661684 2.608290 2.781139 3.047221 2.995060 2.953581 2.838889 3.101778 2.736185 2.756622 2.600222 2.760256 3.221701 2.697248 2.775343 2.563792 2.597451 3.117214 2.819548 3.787131 16.519829 16.518588 16.582697 34.835617 57.400396 57.387829 57.407020 57.404978 57.386376 57.392011 80.073035 561.872046 7.461219139580D+02 PT295.200S 2018-04-15T00:35:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl N C C C C C C H H H H H H H H H H -0.038020 -0.098771 -0.380112 -0.423573 -0.368448 -0.076625 -0.199647 -0.625808 0.199998 0.217888 0.224806 0.244021 0.231138 0.195652 0.241517 0.230308 0.199508 0.226167 0.00000 -9.91688 -9.91078 -9.90974 -9.16912 -6.99454 -6.98141 -6.98102 -0.85159 -0.78090 -0.70749 -0.69384 -0.62332 -0.58541 -0.54858 -0.46287 -0.44557 -0.42624 -0.41721 -0.39107 -0.38112 -0.36328 -0.36046 -0.34578 -0.33216 -0.31025 -0.30103 -0.28327 -0.25622 -0.20919 -0.16788 -0.02182 -0.00918 0.07994 0.08920 0.09631 0.11472 0.12308 0.13521 0.15174 0.15772 0.16304 0.16536 0.17898 0.18963 0.19437 0.20496 0.21992 0.23799 0.25659 0.27815 0.29841 0.30219 0.31909 0.32595 0.34078 0.35748 0.36908 0.37708 0.38467 0.40535 0.41923 0.45103 0.47168 0.49248 0.52908 0.55545 0.60117 0.62570 0.69278 0.70128 0.72591 0.76643 0.77120 0.81200 0.84735 0.91803 0.92937 0.94797 0.97910 1.00598 1.02511 1.05944 1.11274 1.12005 1.12649 1.14869 1.18794 1.22833 1.31716 1.38628 1.52342 5.89145 5.91439 5.92159 8.78343 22.36718 22.53620 22.57854 22.58896 22.64986 22.70365 31.52198 217.67821 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 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-0.65819 0.31815 0.36439 0.15879 0.37025 -0.09835 0.03969 -1.01684 0.68927 0.55613 -0.44454 0.05669 -0.45739 -1.16720 0.66727 -0.43024 0.58580 0.19678 0.27672 0.61791 -0.69340 -0.53504 -0.46107 -0.18814 0.50405 -0.21634 -0.24754 0.96454 -0.45219 -0.44647 -0.54285 -0.62251 0.79799 -0.29892 -0.00269 0.51642 -0.03798 -0.09239 -0.56249 0.00905 -0.23076 -0.32151 -0.93673 -1.23670 -0.51106 0.08223 -0.30227 0.27098 -0.68925 -0.79781 0.44764 -0.75037 1.78400 0.15417 -0.19900 0.91045 -0.43071 -0.07928 0.06111 0.00256 0.01785 -0.00295 -0.02083 -0.04658 -0.07955 0.04977 0.10581 -0.00545 -0.03738 0.04047 -0.00431 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74383 1.22403 0.97440 1.01092 1.08400 0.93462 1.78239 1.80306 1.80214 0.22900 0.22744 0.22802 0.66283 0.92559 0.90826 0.58460 0.97691 0.98522 1.15937 0.83095 0.83156 0.72855 0.90565 0.89460 1.21727 0.07196 0.04961 0.40034 1.17435 0.81425 0.73205 0.62712 0.86924 0.85145 0.90362 0.08266 0.11831 0.20731 1.17426 0.81416 0.72799 0.63215 0.86864 0.87718 0.93473 0.05671 0.13657 0.19406 1.17433 0.81422 0.73433 0.63504 0.86987 0.84137 0.92789 0.07642 0.09761 0.19318 1.17458 0.81402 0.75485 0.56885 0.72328 0.94538 0.82912 -0.03693 0.01649 0.25525 1.17438 0.81415 0.74862 0.49369 0.88654 0.93171 0.78843 0.01952 0.09611 0.23848 1.17429 0.81433 0.73481 0.68320 0.79221 0.95082 0.93333 0.08350 0.23119 0.21703 0.51049 0.29376 0.51595 0.26473 0.50822 0.26699 0.50839 0.24767 0.51258 0.25496 0.50616 0.30380 0.51021 0.24922 0.51318 0.25837 0.50858 0.30149 0.51287 0.26293 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl N C C C C C C H H H H H H H H H H -0.087272 -0.089869 -0.380357 -0.416458 -0.364269 -0.044892 -0.191636 -0.614705 0.195755 0.219327 0.224793 0.243938 0.232456 0.190041 0.240564 0.228454 0.189928 0.224203 0.00000 1.11030568e+00 -3.60664192e-02 3.64979586e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8221 -0.0917 0.9277 2.9721 -60.1311 -50.4754 -58.1221 0.3838 0.4341 0.0977 -3.8882 5.7675 -1.8792 0.3838 0.4341 0.0977 78.2950 5.3090 -0.9836 17.1186 1.0067 -1.3153 16.8378 -0.2828 -2.0699 -0.5810 -1479.2613 -333.2937 -101.3816 -8.4195 -22.9666 -11.2122 -1.8554 -8.8249 -0.0985 -292.2455 -265.2705 -74.6869 -1.3791 -10.7709 2.1058 0 -748.9286333 4.508E-9 1.064E-4 -2.8907996,4.2879671,-1.3971675,0.2853207,0.3227479,0.0726675 C01 [X(C6H10Cl1N1)] 1.1103057 -0.0360664 0.3649796 @ 0.000153297 -0.000040506 0.000003207 -0.000149868 -0.000089344 -0.000027710 0.000136497 0.000106946 0.000061557 -0.000264564 0.000353118 0.000034904 0.000106218 -0.000008134 0.000203575 0.000147324 -0.000183159 -0.000048970 -0.000278003 -0.000039409 -0.000017754 0.000002285 0.000085499 0.000253694 -0.000012352 -0.000031481 -0.000010489 0.000018044 0.000035145 -0.000040009 0.000026948 -0.000059766 -0.000000465 -0.000052369 -0.000042885 -0.000019838 0.000047909 -0.000044986 -0.000077088 -0.000001482 -0.000023154 -0.000118438 0.000092607 0.000011154 -0.000001607 0.000009177 -0.000004874 -0.000048337 -0.000026356 -0.000016409 -0.000095486 0.000044690 -0.000007754 -0.000050747 121.5239 AuxInfo=1/0/N:8,7,4,5,3,6,1,2/CRV:2.3,6.3/rA:18ClNCCCC3C3CHHHHHHHHHH/rB:;s2;s3;s2;s1s4;s5s6;s2;s3;s3;s4;s4;s5;s5;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000287946 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H10ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 121.5239 0 1 AuxInfo=1/0/N:8,7,4,5,3,6,1,2/CRV:2.3,6.3/rA:18ClNCCCC3C3CHHHHHHHHHH/rB:;s2;s3;s2;s1s4;s5s6;s2;s3;s3;s4;s4;s5;s5;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18754.inp" -scrdir="/scratch/" chk=000287946-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 000287946 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 3 2 0 0 0 0 0 0 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 (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| 0.000384 0.000116 0.010557 0.003453 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.721262e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 436.0732033321 108 244 108 35 35 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 121.5239 AuxInfo=1/0/N:8,7,4,5,3,6,1,2/CRV:2.3,6.3/rA:18ClNCCCC3C3CHHHHHHHHHH/rB:;s2;s3;s2;s1s4;s5s6;s2;s3;s3;s4;s4;s5;s5;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.628961 0.000000 4.174382 1.479632 0.000000 2.833112 2.485732 1.547095 0.000000 4.206901 1.478397 2.459664 2.989483 0.000000 1.842699 2.796462 2.488435 1.506846 2.494936 0.000000 2.775869 2.492771 2.830111 2.533242 1.517624 1.349924 0.000000 6.090161 1.473284 2.469363 3.812797 2.449498 4.250399 3.805082 0.000000 4.434970 2.164011 1.120901 2.187021 2.735417 2.864480 3.089168 2.861208 0.000000 5.000538 2.108947 1.105239 2.181132 3.399974 3.436518 3.887495 2.613837 1.794193 0.000000 2.910093 3.433323 2.187667 1.106448 3.907453 2.155781 3.326374 4.641738 2.428704 2.600458 0.000000 3.175619 2.854850 2.191349 1.106438 3.555470 2.150910 3.153428 4.116585 3.095221 2.439421 1.783931 0.000000 4.835320 2.109952 3.390636 3.864628 1.108493 3.268842 2.153339 2.729334 3.789837 4.202915 4.865694 4.217096 0.000000 4.781546 2.166054 2.902011 3.651521 1.125138 3.163499 2.153855 2.684837 2.738536 3.837305 4.382330 4.408885 1.786691 0.000000 2.919634 3.482019 3.913028 3.528939 2.246237 2.136675 1.094844 4.682096 4.065882 4.979556 4.219401 4.101071 2.526140 2.636469 0.000000 6.600668 2.118830 2.707085 4.049433 3.400769 4.804556 4.607980 1.104332 3.233601 2.378230 4.796992 4.158964 3.689719 3.732668 5.565726 0.000000 6.508586 2.177733 2.822889 4.292573 2.807783 4.684704 4.174308 1.120218 2.765866 3.017128 4.959916 4.811525 3.230337 2.573548 4.986186 1.800642 0.000000 6.595666 2.117650 3.415548 4.585917 2.667484 4.789795 4.117100 1.105138 3.857789 3.626663 5.518649 4.786199 2.478270 2.942821 4.831748 1.786607 1.798150 0.000000 C6H10ClN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 121.5239 AuxInfo=1/0/N:8,7,4,5,3,6,1,2/CRV:2.3,6.3/rA:18ClNCCCC3C3CHHHHHHHHHH/rB:;s2;s3;s2;s1s4;s5s6;s2;s3;s3;s4;s4;s5;s5;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 4.5611075 0.9021134 0.7779887 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= 2628 NPrTT= 12758 LenC2= 2531 LenP2D= 9062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.18D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -748.768185697412 -748.790448375466 -0.022262678055 -748.909060942132 -0.118612566666 -748.907313690883 0.001747251249 -748.926484008787 -0.019170317904 -748.928641356411 -0.002157347625 -748.928675742698 -0.000034386287 -748.928678740006 -0.000002997308 -748.928637313789 0.000041426217 -748.928637452400 -0.000000138611 -748.928637468342 -0.000000015943 -748.928637534114 -0.000000065771 -748.928637535874 -0.000000001760 -748.928637536335 -0.000000000461 -748.928637536350 -0.000000000015 -748.928637536359 -0.000000000009 -748.928637536 16 7.461218766720e+02 -2.636522448574e+03 7.053987310335e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18331990. IVT= 55054 IEndB= 55054 NGot= 939524096 MDV= 922143602 LenX= 922143602 LenY= 922131497 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= 5886 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18326833. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 4.48D-15 1.75D-09 XBig12= 1.19D+02 5.19D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.48D-15 1.75D-09 XBig12= 1.88D+01 1.31D+00. 54 vectors produced by pass 2 Test12= 4.48D-15 1.75D-09 XBig12= 2.20D-01 7.52D-02. 54 vectors produced by pass 3 Test12= 4.48D-15 1.75D-09 XBig12= 1.41D-04 1.92D-03. 28 vectors produced by pass 4 Test12= 4.48D-15 1.75D-09 XBig12= 8.78D-09 1.02D-05. 3 vectors produced by pass 5 Test12= 4.48D-15 1.75D-09 XBig12= 3.65D-13 8.70D-08. 1 vectors produced by pass 6 Test12= 4.48D-15 1.75D-09 XBig12= 1.60D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 248 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.778 6.315 78.327 1.286 1.413 52.454 159.457 22.412 138.946 3.445 5.089 86.095 (Enter /mnt/data/applications/G09/g09/l716.exe) PT375.400S 2018-04-15T00:36:48.000+02:00 -100.69012 -13.99591 -9.95630 -9.93400 -9.92906 -9.91688 -9.91078 -9.90974 -9.16912 -6.99454 -6.98141 -6.98102 -0.85159 -0.78090 -0.70749 -0.69384 -0.62332 -0.58541 -0.54858 -0.46287 -0.44557 -0.42624 -0.41721 -0.39107 -0.38112 -0.36328 -0.36046 -0.34578 -0.33216 -0.31025 -0.30103 -0.28327 -0.25622 -0.20919 -0.16788 -0.02182 -0.00918 0.07994 0.08920 0.09631 0.11472 0.12308 0.13520 0.15174 0.15772 0.16303 0.16536 0.17897 0.18963 0.19437 0.20496 0.21992 0.23799 0.25659 0.27814 0.29841 0.30217 0.31909 0.32595 0.34077 0.35748 0.36908 0.37708 0.38466 0.40535 0.41923 0.45102 0.47168 0.49247 0.52907 0.55543 0.60116 0.62569 0.69278 0.70127 0.72592 0.76642 0.77120 0.81199 0.84735 0.91802 0.92937 0.94797 0.97909 1.00597 1.02511 1.05944 1.11274 1.12005 1.12649 1.14869 1.18794 1.22832 1.31716 1.38628 1.52342 5.89144 5.91439 5.92159 8.78344 22.36718 22.53620 22.57854 22.58896 22.64986 22.70365 31.52198 217.67821 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl N C C C C C C H H H H H H H H H H -0.087270 -0.089859 -0.380376 -0.416495 -0.364310 -0.044869 -0.191619 -0.614689 0.195765 0.219332 0.224798 0.243947 0.232465 0.190049 0.240555 0.228449 0.189925 0.224202 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl N C C C C C C -0.087270 -0.089859 0.034721 0.052250 0.058204 -0.044869 0.048936 0.027887 0.00000 1.11713109e+00 -4.37206356e-02 3.42718528e-01 1.03778469e+02 6.31541187e+00 7.83269643e+01 1.28622378e+00 1.41254508e+00 5.24539926e+01 -19.6502 -7.2443 -1.7645 -0.0022 -0.0010 0.0015 87.9094 178.2120 223.4556 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 87.8680 178.2048 223.4540 241.9840 251.6020 311.8487 324.0932 366.6754 410.1757 514.4765 565.8182 723.6467 775.6945 811.7746 931.6682 953.5686 957.2538 993.7251 1041.5020 1055.3240 1076.2477 1114.5225 1146.4963 1182.7752 1193.6043 1243.8612 1283.2569 1290.7296 1329.1433 1342.9312 1371.9950 1433.7521 1447.8107 1458.2218 1465.4998 1479.7472 1482.9526 1693.0588 2800.5490 2844.7114 2860.4111 2990.3891 2994.5530 3019.4886 3038.2816 3050.9330 3078.7259 3158.6937 3.7759 1.9682 1.9715 2.9861 1.5692 2.1210 8.9673 2.4495 2.3568 3.7349 5.6616 4.5455 1.7996 1.2667 2.3188 3.3641 2.1809 2.0457 1.9018 2.1074 1.5665 1.3183 2.1515 1.1935 1.4175 1.7711 1.6884 1.3879 1.6029 1.6152 1.4361 1.1673 1.0937 1.0715 1.0589 1.0930 1.0639 7.4481 1.0715 1.0673 1.0608 1.0842 1.0599 1.0725 1.0883 1.1014 1.1009 1.0931 0.0172 0.0368 0.0580 0.1030 0.0585 0.1215 0.5549 0.1940 0.2336 0.5825 1.0679 1.4024 0.6380 0.4918 1.1859 1.8023 1.1775 1.1902 1.2155 1.3828 1.0691 0.9648 1.6662 0.9837 1.1898 1.6145 1.6381 1.3623 1.6684 1.7163 1.5927 1.4138 1.3507 1.3425 1.3400 1.4101 1.3785 12.5788 4.9515 5.0888 5.1137 5.7126 5.5999 5.7611 5.9193 6.0401 6.1480 6.4255 0.4191 2.6072 0.5395 1.3759 0.6349 12.8371 5.3804 1.4895 5.3562 4.4276 16.3633 19.4353 5.3389 26.9104 2.7284 67.1680 10.2807 18.5629 1.6618 13.8051 23.1951 7.7836 18.3742 3.5831 2.6290 9.9616 15.9769 1.8465 24.3792 27.5870 3.4030 2.9910 11.5953 11.3465 13.4184 11.5219 10.5986 20.2165 89.3083 55.7416 213.8787 33.4274 19.3809 47.4964 33.0609 24.0107 31.4272 4.5060 17 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.01 -0.01 0.15 0.05 -0.01 -0.01 -0.04 -0.01 -0.08 0.01 0.01 -0.20 0.00 0.01 -0.16 -0.01 0.00 -0.11 0.00 0.00 -0.13 0.03 0.00 0.28 -0.14 -0.02 -0.07 -0.02 -0.01 -0.04 -0.03 -0.06 -0.32 0.09 0.12 -0.25 -0.01 -0.05 -0.25 -0.02 0.14 -0.20 0.01 0.00 -0.06 0.12 -0.01 0.38 -0.19 0.02 0.35 0.14 -0.01 0.35 0.01 -0.02 0.01 -0.01 -0.01 0.12 -0.06 0.04 0.14 0.03 0.03 -0.15 0.01 0.02 0.01 0.01 0.01 -0.06 0.00 0.01 0.04 0.00 -0.04 -0.11 -0.28 0.14 0.14 0.00 0.02 0.32 -0.08 -0.08 -0.36 0.27 0.18 -0.21 -0.02 -0.05 -0.08 0.02 0.13 -0.04 0.00 0.00 0.14 -0.11 -0.16 0.05 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