Gaussian 09 GINC-KIMIK2021 CBGUSER 000053569 EM64L-G09RevD.01 22-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 128.08769999999998 0 1 AuxInfo=1/0/N:8,7,5,4,6,9,10,3,2,1/CRV:7.3,10.1/rA:26O1NNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s7;s2;s1s3s9;s4;s4;s5;s5;s6;s6;s7;s7;s2;s8;s8;s8;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27149.inp" -scrdir="/scratch/" chk=000053569.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000053569 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 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 6 9 19 10 25 26 5 6 11 12 7 13 14 15 16 8 17 18 20 21 22 10 23 24 1.2292 1.4582 1.4561 1.0202 1.3772 1.0147 1.015 1.5302 1.5277 1.0975 1.0974 1.5286 1.0969 1.0969 1.0967 1.097 1.5204 1.0962 1.0963 1.0945 1.0948 1.0947 1.5115 1.0959 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 10 10 25 5 5 5 6 6 11 4 4 4 7 7 13 2 2 2 4 4 15 5 5 5 8 8 17 7 7 7 20 20 21 2 2 2 10 10 23 1 1 3 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 9 19 19 25 26 26 6 11 12 11 12 12 7 13 14 13 14 14 4 15 16 15 16 16 8 17 18 17 18 18 20 21 22 21 22 22 10 23 24 23 24 24 3 9 9 110.8843 109.2965 109.5567 120.8805 122.5026 116.6163 111.1911 109.2988 109.5317 109.9299 109.6963 107.1019 111.3505 109.6572 109.5096 109.4702 109.6333 107.1244 110.3126 109.9229 110.1997 109.2374 109.2474 107.8752 111.4945 109.8663 109.8612 109.0769 109.2158 107.224 110.2602 110.9895 111.0086 108.0846 108.0829 108.3091 108.1112 110.8363 111.2942 109.8845 107.6328 109.02 123.534 123.1891 113.2722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 19 19 19 6 6 6 19 19 19 25 25 26 26 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 5 5 5 17 17 17 18 18 18 2 2 23 23 24 24 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 4 15 16 4 15 16 10 23 24 10 23 24 1 9 1 9 7 13 14 7 13 14 7 13 14 2 15 16 2 15 16 2 15 16 8 17 18 8 17 18 8 17 18 20 21 22 20 21 22 20 21 22 1 3 1 3 1 3 178.5889 -60.8898 57.8761 57.7121 178.2335 -63.0006 179.656 -59.8549 61.6517 -59.6212 60.868 -177.6255 0.516 179.7519 -179.1829 0.053 -178.5551 -57.2458 60.0301 59.9033 -178.7875 -61.5116 -57.1503 64.1589 -178.5652 -179.1281 59.9403 -57.8471 -57.9556 -178.8872 63.3255 59.5634 -61.3682 -179.1556 -178.6373 -57.5873 60.141 59.9444 -179.0056 -61.2773 -57.2946 63.7554 -178.5163 -179.9401 -60.2028 60.3124 58.5505 178.2879 -61.197 -58.3434 61.394 -178.0909 -30.0001 150.761 -151.082 29.679 90.3234 -88.9155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 156 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 3858 LenP2D= 13063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.90D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00347 0.00376 0.00390 0.00440 0.00497 0.00956 0.01124 0.01781 0.02070 0.03058 0.03497 0.03508 0.03553 0.04415 0.04797 0.04837 0.04873 0.05425 0.05545 0.05613 0.05754 0.06706 0.08359 0.08422 0.08433 0.08826 0.09663 0.12022 0.12256 0.12265 0.12270 0.12701 0.13711 0.14913 0.16000 0.16005 0.16092 0.16113 0.21490 0.21855 0.21908 0.21995 0.22707 0.23437 0.24814 0.27414 0.29240 0.29550 0.29771 0.30606 0.31654 0.33375 0.33971 0.33983 0.34027 0.34052 0.34096 0.34099 0.34106 0.34198 0.34267 0.34290 0.34390 0.34932 0.36865 0.39321 0.45094 0.45197 0.45310 0.50040 0.89051 RFO step: Lambda=-9.15239616D-08. 1 2 0.00106343 0.00000084 0.00000052 0.00000036 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 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 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 2.39360 2.78347 2.76395 1.94815 2.61253 1.92723 1.92442 2.91897 2.91165 2.09917 2.09257 2.92156 2.09841 2.09817 2.09704 2.12134 2.91751 2.09606 2.09571 2.08933 2.09113 2.09110 2.90680 2.12316 2.09806 2.01632 1.98565 1.92410 2.07047 2.12918 2.08293 1.97277 1.90675 1.92269 1.90470 1.89462 1.85876 1.97268 1.90989 1.91319 1.90396 1.90517 1.85524 1.93668 1.89561 1.96225 1.90462 1.90682 1.85540 1.97151 1.90474 1.90418 1.91223 1.91305 1.85443 1.94642 1.93722 1.93732 1.88108 1.88114 1.87786 1.91268 1.97270 1.93696 1.85708 1.92547 1.85679 2.13568 2.12903 2.01797 3.13167 -1.05798 0.99026 0.88025 2.97379 -1.26116 -2.77569 -0.70773 1.37663 -0.49446 1.57350 -2.62532 0.02736 -3.08064 -3.07657 0.09862 -3.13478 -1.00926 1.01895 1.02412 -3.13354 -1.10533 -1.01195 1.11357 -3.14140 -3.12807 1.06695 -0.95489 -1.00263 -3.09080 1.17054 1.01655 -1.07161 -3.09346 3.13931 -1.01226 1.00704 1.01045 -3.14112 -1.12182 -1.00993 1.12168 3.14098 3.14129 -1.04416 1.04343 1.01389 3.11161 -1.08398 -1.01460 1.08312 -3.11247 0.49351 -2.68154 -1.64483 1.46330 2.63123 -0.54381 -0.00011 -0.00009 -0.00004 -0.00002 0.00003 0.00000 0.00001 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00003 0.00004 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 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 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00005 0.00001 -0.00006 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 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 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00036 -0.00011 -0.00005 -0.00007 0.00003 0.00001 0.00002 0.00009 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00006 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00021 -0.00003 0.00003 0.00029 0.00036 0.00028 0.00011 0.00008 -0.00020 -0.00009 0.00000 -0.00005 0.00004 0.00006 0.00005 -0.00008 -0.00003 0.00000 0.00002 0.00002 0.00007 0.00001 0.00012 0.00020 -0.00008 -0.00019 -0.00007 -0.00004 0.00002 0.00001 -0.00002 -0.00004 0.00006 -0.00006 0.00000 0.00003 0.00000 0.00000 0.00003 0.00012 0.00019 -0.00015 0.00003 -0.00013 -0.00006 0.00002 0.00016 -0.00018 0.00038 0.00036 0.00047 -0.00065 -0.00067 -0.00055 -0.00045 -0.00021 -0.00026 0.00058 0.00082 0.00076 0.00001 0.00003 0.00015 0.00017 0.00003 -0.00001 0.00006 0.00005 0.00000 0.00007 0.00001 -0.00003 0.00004 -0.00006 -0.00017 0.00006 -0.00010 -0.00020 0.00003 0.00001 -0.00009 0.00014 -0.00020 -0.00024 -0.00014 -0.00013 -0.00016 -0.00006 -0.00024 -0.00027 -0.00017 -0.00003 -0.00007 -0.00001 -0.00002 -0.00006 0.00000 -0.00007 -0.00011 -0.00004 -0.00015 -0.00017 -0.00046 -0.00049 -0.00034 -0.00037 -0.00010 -0.00016 -0.00017 -0.00007 0.00010 -0.00002 0.00001 0.00006 0.00007 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00004 0.00006 0.00005 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00012 0.00004 -0.00001 0.00022 0.00016 0.00046 0.00015 -0.00016 -0.00002 -0.00001 0.00003 0.00008 -0.00009 -0.00004 0.00003 0.00009 0.00001 -0.00003 -0.00001 -0.00001 -0.00005 0.00019 0.00000 0.00005 -0.00006 -0.00004 -0.00016 0.00009 -0.00005 -0.00001 0.00001 0.00001 -0.00006 0.00006 -0.00003 -0.00004 0.00002 0.00001 -0.00002 -0.00019 0.00001 0.00009 -0.00010 0.00010 0.00010 0.00018 -0.00009 -0.00008 0.00058 0.00063 0.00046 -0.00044 -0.00040 -0.00057 -0.00094 -0.00120 -0.00100 -0.00009 -0.00035 -0.00015 -0.00063 -0.00091 0.00030 0.00001 0.00000 0.00005 -0.00002 0.00010 0.00015 0.00008 0.00000 0.00005 -0.00002 0.00007 -0.00001 0.00024 0.00003 -0.00004 0.00020 0.00000 -0.00008 0.00017 0.00005 0.00009 -0.00001 -0.00001 0.00003 -0.00007 0.00006 0.00010 0.00000 -0.00008 -0.00004 -0.00011 -0.00009 -0.00005 -0.00012 -0.00003 0.00001 -0.00006 -0.00012 0.00017 0.00005 0.00034 -0.00006 0.00023 -0.00010 -0.00052 -0.00028 -0.00013 0.00002 0.00001 0.00002 0.00008 0.00016 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00007 0.00012 0.00006 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00008 0.00001 0.00003 0.00050 0.00051 0.00074 0.00026 -0.00007 -0.00022 -0.00010 0.00003 0.00003 -0.00005 0.00002 0.00008 0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00003 0.00020 0.00012 0.00025 -0.00014 -0.00023 -0.00023 0.00005 -0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00007 0.00020 -0.00006 -0.00007 -0.00003 0.00004 0.00020 0.00007 -0.00026 0.00096 0.00099 0.00093 -0.00109 -0.00107 -0.00112 -0.00139 -0.00141 -0.00127 0.00049 0.00047 0.00061 -0.00062 -0.00089 0.00045 0.00019 0.00003 0.00004 0.00004 0.00014 0.00015 0.00015 0.00001 0.00002 0.00002 0.00000 -0.00018 0.00030 -0.00006 -0.00025 0.00023 0.00002 -0.00017 0.00031 -0.00016 -0.00015 -0.00015 -0.00014 -0.00013 -0.00014 -0.00018 -0.00017 -0.00018 -0.00011 -0.00011 -0.00011 -0.00011 -0.00011 -0.00012 -0.00010 -0.00010 -0.00010 -0.00026 0.00000 -0.00042 -0.00015 -0.00041 -0.00014 2.39350 2.78295 2.76366 1.94803 2.61255 1.92724 1.92444 2.91905 2.91181 2.09917 2.09256 2.92157 2.09840 2.09816 2.09710 2.12147 2.91758 2.09606 2.09572 2.08934 2.09112 2.09109 2.90689 2.12318 2.09809 2.01682 1.98616 1.92484 2.07073 2.12911 2.08271 1.97267 1.90678 1.92272 1.90465 1.89464 1.85884 1.97269 1.90987 1.91316 1.90397 1.90518 1.85527 1.93688 1.89574 1.96251 1.90447 1.90659 1.85517 1.97156 1.90472 1.90418 1.91222 1.91303 1.85444 1.94642 1.93720 1.93731 1.88110 1.88114 1.87787 1.91261 1.97290 1.93690 1.85700 1.92544 1.85683 2.13588 2.12910 2.01771 3.13263 -1.05699 0.99120 0.87915 2.97272 -1.26228 -2.77708 -0.70913 1.37536 -0.49397 1.57398 -2.62471 0.02674 -3.08152 -3.07612 0.09880 -3.13475 -1.00923 1.01899 1.02426 -3.13340 -1.10518 -1.01194 1.11359 -3.14139 -3.12806 1.06677 -0.95460 -1.00270 -3.09105 1.17077 1.01657 -1.07178 -3.09315 3.13916 -1.01241 1.00689 1.01032 -3.14125 -1.12195 -1.01011 1.12151 3.14081 3.14118 -1.04427 1.04331 1.01377 3.11150 -1.08410 -1.01470 1.08303 -3.11257 0.49325 -2.68153 -1.64525 1.46316 2.63083 -0.54395 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000018 0.005624 0.001063 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.650067e-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 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 6 9 19 10 25 26 5 6 11 12 7 13 14 15 16 8 17 18 20 21 22 10 23 24 1.2666 1.4729 1.4626 1.0309 1.3825 1.0198 1.0184 1.5447 1.5408 1.1108 1.1073 1.546 1.1104 1.1103 1.1097 1.1226 1.5439 1.1092 1.109 1.1056 1.1066 1.1066 1.5382 1.1235 1.1102 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 6 6 9 10 10 25 5 5 5 6 6 11 4 4 4 7 7 13 2 2 2 4 4 15 5 5 5 8 8 17 7 7 7 20 20 21 2 2 2 10 10 23 1 1 3 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 9 19 19 25 26 26 6 11 12 11 12 12 7 13 14 13 14 14 4 15 16 15 16 16 8 17 18 17 18 18 20 21 22 21 22 22 10 23 24 23 24 24 3 9 9 115.5265 113.7692 110.2428 118.629 121.9932 119.3431 113.0315 109.2485 110.1621 109.1313 108.5538 106.4992 113.0261 109.4288 109.6176 109.0888 109.1581 106.2976 110.9637 108.6106 112.4288 109.1264 109.2527 106.3066 112.9593 109.1334 109.1014 109.5625 109.6099 106.2512 111.5218 110.9943 111.0003 107.778 107.7813 107.5933 109.5883 113.0274 110.9797 106.4026 110.3214 106.386 122.3652 121.9844 115.6213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001 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 9 9 9 19 19 19 6 6 6 19 19 19 25 25 26 26 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 5 5 5 17 17 17 18 18 18 2 2 23 23 24 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 4 15 16 4 15 16 10 23 24 10 23 24 1 9 1 9 7 13 14 7 13 14 7 13 14 2 15 16 2 15 16 2 15 16 8 17 18 8 17 18 8 17 18 20 21 22 20 21 22 20 21 22 1 3 1 3 1 179.4315 -60.6176 56.7378 50.4344 170.3854 -72.2593 -159.0352 -40.5498 78.8751 -28.3303 90.1552 -150.42 1.5676 -176.5076 -176.2746 5.6502 -179.6099 -57.8265 58.3814 58.6777 -179.5388 -63.3309 -57.9806 63.8029 -179.9892 -179.225 61.1319 -54.7114 -57.4467 -177.0898 67.0669 58.2441 -61.3989 -177.2423 179.8693 -57.9983 57.6991 57.8948 -179.9728 -64.2754 -57.8647 64.2678 179.9651 179.9829 -59.8262 59.7839 58.0915 178.2824 -62.1076 -58.1324 62.0584 -178.3315 28.2761 -153.6407 -94.242 83.8412 150.7586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08769999999998 AuxInfo=1/0/N:8,7,5,4,6,9,10,3,2,1/CRV:7.3,10.1/rA:26O1NNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s7;s2;s1s3s9;s4;s4;s5;s5;s6;s6;s7;s7;s2;s8;s8;s8;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.731603 0.000000 2.297427 3.586554 0.000000 5.011300 2.450909 6.004247 0.000000 6.462949 3.807895 7.257407 1.530180 0.000000 4.162995 1.458181 4.759961 1.527742 2.522999 0.000000 7.478515 4.976890 8.515805 2.526070 1.528554 3.882559 0.000000 8.880454 6.289580 9.765043 3.879112 2.520150 5.043145 1.520393 0.000000 2.414478 1.456146 2.413757 3.753531 4.922690 2.400105 6.241293 7.442693 0.000000 1.229229 2.402775 1.377216 4.851518 6.188483 3.717025 7.377300 8.686101 1.511485 0.000000 5.062021 2.689982 6.052808 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6PX 6PY 6PZ 3 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|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 1.13247 0.85923 0.97508 0.83287 1.30154 1.05639 1.04155 0.43955 0.19785 0.36981 1.15938 0.83088 0.84328 0.76528 0.89861 1.09844 1.05189 0.05884 0.31233 0.19615 1.15914 0.83127 0.82863 0.71209 0.99503 0.98331 1.16776 0.22970 0.18784 0.52271 1.17426 0.81418 0.72574 0.60535 0.86520 0.89299 0.91943 0.06365 0.14926 0.17726 1.17427 0.81424 0.72617 0.59336 0.86865 0.88702 0.91787 0.04341 0.13811 0.18508 1.17429 0.81420 0.73294 0.60885 0.82674 0.88656 0.94051 0.02282 0.13850 0.26418 1.17426 0.81426 0.72635 0.58853 0.86356 0.89033 0.92145 0.04185 0.14516 0.19888 1.17422 0.81433 0.72663 0.66920 0.89080 0.91016 0.92162 0.16048 0.20441 0.22941 1.17422 0.81420 0.73523 0.61985 0.84751 0.88634 0.95315 0.06917 0.12675 0.24429 1.17453 0.81408 0.79352 0.21133 0.88351 0.87376 0.73928 0.12996 0.05189 0.14929 0.51882 0.29754 0.51546 0.25986 0.51867 0.29007 0.51899 0.29452 0.52076 0.26298 0.52365 0.29845 0.51946 0.28165 0.51907 0.27679 0.51238 0.24513 0.51621 0.26534 0.51561 0.27290 0.51573 0.27422 0.52147 0.29209 0.51496 0.23556 0.49162 0.17703 0.49607 0.19519 0.3669 4.5674 -1.5201 4.8277 -54.2667 -65.9195 -61.1652 15.5153 -4.7334 1.0404 6.1838 -5.4690 -0.7148 15.5153 -4.7334 1.0404 124.4815 2.2339 3.6945 8.1063 44.6572 -20.7240 11.2764 -2.5483 -2.6149 0.5101 -3705.6050 -258.6222 -117.0469 202.1233 -105.4665 26.7773 -8.9333 8.6452 2.6008 -738.5059 -705.9875 -60.3460 -11.3627 -7.9391 -8.3285 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 0 128.08769999999998 AuxInfo=1/0/N:8,7,5,4,6,9,10,3,2,1/CRV:7.3,10.1/rA:26O1NNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s7;s2;s1s3s9;s4;s4;s5;s5;s6;s6;s7;s7;s2;s8;s8;s8;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.780785 0.000000 2.321734 3.664541 0.000000 4.952039 2.483446 6.147340 0.000000 6.385558 3.868177 7.478932 1.544654 0.000000 4.127654 1.472947 4.928745 1.540778 2.573367 0.000000 7.412970 5.061092 8.724648 2.577660 1.546023 3.955333 0.000000 8.822149 6.405555 10.043598 3.957215 2.576022 5.149373 1.543882 0.000000 2.456527 1.462618 2.473163 3.828338 5.054099 2.483057 6.379961 7.629362 0.000000 1.266638 2.452327 1.382491 4.901072 6.271400 3.780516 7.466073 8.813035 1.538215 0.000000 4.661413 2.711746 6.230910 1.110833 2.179730 2.174813 2.810885 4.249095 4.092574 4.890677 0.000000 5.146091 2.707578 6.253030 1.107338 2.188896 2.164713 2.818312 4.258272 4.091678 5.076883 1.777310 0.000000 6.868036 4.168984 7.648220 2.181767 1.110432 2.803628 2.178557 2.800632 5.200220 6.559624 3.097144 2.546817 0.000000 6.505475 4.167026 7.623669 2.184111 1.110303 2.810887 2.179363 2.801438 5.196402 6.410166 2.534570 3.103950 1.777022 0.000000 4.813006 2.108148 5.152068 2.173911 2.823910 1.109703 4.254820 5.288466 2.743110 4.212552 3.089377 2.498065 2.598423 3.172288 0.000000 4.356843 2.165976 5.172134 2.185130 2.780249 1.122567 4.232451 5.243656 2.779396 4.040108 2.556041 3.093564 3.089525 2.553329 1.786375 0.000000 7.221893 5.175778 8.783764 2.803419 2.178215 4.242259 1.109189 2.181892 6.542055 7.459216 2.579099 3.135970 3.092556 2.532715 4.786809 4.437447 0.000000 7.548259 5.175895 8.803441 2.800493 2.177664 4.236050 1.109004 2.182366 6.543506 7.586314 3.132110 2.585598 2.531225 3.092622 4.426499 4.764390 1.774450 0.000000 2.275979 1.030919 3.809946 2.680145 4.143208 2.111027 5.153313 6.570175 2.060454 2.453642 2.470030 2.947553 4.674796 4.383489 2.997004 2.595693 5.046093 5.299423 0.000000 9.585108 7.257736 10.918934 4.775841 3.539529 6.088600 2.204174 1.105623 8.547938 9.661649 4.937634 4.945701 3.817087 3.817892 6.272369 6.238165 2.529889 2.530788 7.340005 0.000000 9.211509 6.628082 10.207937 4.280785 2.843298 5.307326 2.198240 1.106577 7.765709 9.057181 4.814290 4.482701 2.614596 3.164472 5.212422 5.454343 3.108441 2.548548 6.951480 1.787186 0.000000 8.943433 6.627113 10.189880 4.282011 2.843053 5.311405 2.198304 1.106562 7.763502 8.949365 4.471389 4.822694 3.163668 2.615265 5.522685 5.168349 2.548327 3.108765 6.758286 1.787211 1.785840 0.000000 2.978242 2.164992 2.906193 4.146898 5.151274 2.680080 6.575505 7.693765 1.123529 2.145804 4.392029 4.654886 5.292771 5.060189 2.940618 2.508770 6.734560 6.909186 2.666900 8.671663 7.829609 7.673915 0.000000 3.304961 2.129485 2.602910 4.280609 5.410422 2.921290 6.761398 7.954424 1.110245 2.187450 4.765371 4.368955 5.337134 5.662231 2.750113 3.368116 7.077733 6.819205 2.944234 8.891576 7.943997 8.167424 1.788508 0.000000 2.555306 4.488492 1.019847 6.953974 8.332879 5.815864 9.522006 10.879270 3.411198 2.074238 6.927866 7.039529 8.567197 8.468497 6.116309 6.040179 9.502974 9.589323 4.462391 11.722051 11.096545 11.020563 3.805466 3.611261 0.000000 3.239626 3.971804 1.018362 6.407068 7.646238 5.083545 8.963999 10.216201 2.641788 2.107173 6.654158 6.486516 7.670109 7.806698 5.090281 5.337827 9.142294 9.024448 4.350865 11.133977 10.272860 10.376184 2.991412 2.366260 1.759269 0.000000 5.7793376 0.3182047 0.3076592 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= 128 128 128 128 128 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 3832 LenP2D= 12963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.17D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 128 128 128 128 128 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -460.133714568945 -460.232604387170 -0.098889818225 -460.306812241640 -0.074207854469 -459.818060002330 0.488752239310 -460.414226961525 -0.596166959196 -460.451596819736 -0.037369858210 -460.454177450081 -0.002580630345 -460.454267425109 -0.000089975028 -460.454274997458 -0.000007572349 -460.454241263587 0.000033733871 -460.454241249071 0.000000014516 -460.454241320934 -0.000000071863 -460.454241333205 -0.000000012271 -460.454241341384 -0.000000008179 -460.454241341447 -0.000000000063 -460.454241341433 0.000000000014 -460.454241341 16 4.587888790989e+02 -2.117227035209e+03 6.761232931272e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 939524096 MDV= 900920608 LenX= 900920608 LenY= 900902743 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.44344102e-01 1.79696228e+00 -5.98043163e-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 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007731370 -0.044423346 0.002654049 -0.002337478 0.002458564 0.011566083 0.012934768 0.008675078 -0.005184274 -0.001114711 0.007325611 0.005334945 0.001863522 -0.008985959 -0.003685545 -0.007122612 -0.011661318 -0.001749461 -0.000952573 0.005296066 0.001337404 -0.006284195 -0.002345739 -0.000576298 -0.001498377 -0.010702092 -0.003060581 0.004975179 0.029957506 -0.001677331 0.001012406 -0.002953272 -0.007499624 0.002441706 -0.004626237 0.003079722 -0.000682732 0.003142673 0.007258333 -0.001264437 0.007121541 -0.004157069 0.001272584 0.001774024 0.006654785 -0.005318510 0.015357419 -0.005643297 0.002074098 -0.003789240 -0.006890447 0.001825913 -0.006711381 0.003701199 0.001479470 -0.009184227 -0.006407894 -0.007763135 -0.002460426 -0.000835730 -0.001489418 0.003149744 0.006434903 -0.001216100 0.006174761 -0.003895644 0.003540467 0.016870440 -0.004128182 -0.004117346 0.002595642 0.006627757 0.003197687 -0.005617507 0.001306172 -0.003187545 0.003561675 -0.000563976 0.044423346 0.008330728 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -460.470202232557 -460.470295486995 -0.000093254438 -460.470294943153 0.000000543842 -460.470295938383 -0.000000995230 -460.470298618059 -0.000002679676 -460.470298406028 0.000000212031 -460.470298687450 -0.000000281423 -460.470298687615 -0.000000000165 -460.470298692747 -0.000000005132 -460.470298692777 -0.000000000030 -460.470298692784 -0.000000000007 -460.470298693 11 4.581106883842e+02 -2.101787837530e+03 6.688199686055e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 939524096 MDV= 900920608 LenX= 900920608 LenY= 900902743 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 -18.738660 -14.029120 -13.969670 -10.009961 -9.932175 -9.911442 -9.885025 -9.884392 -9.883186 -9.876663 -0.951109 -0.834160 -0.816371 -0.715802 -0.675392 -0.635506 -0.583461 -0.535614 -0.529855 -0.509986 -0.496308 -0.442954 -0.422942 -0.411920 -0.392252 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|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 1.13252 0.85921 0.97365 0.85466 1.30365 1.03793 1.03554 0.46642 0.30481 0.29995 1.15930 0.83108 0.82908 0.75026 0.88637 1.02039 1.15569 0.06889 0.24896 0.35655 1.15914 0.83130 0.82702 0.72153 0.97147 1.09778 1.07061 0.19323 0.39159 0.34595 1.17429 0.81421 0.72435 0.61965 0.85710 0.87958 0.92153 0.06288 0.14230 0.18859 1.17431 0.81426 0.72484 0.60931 0.85803 0.87804 0.91445 0.04495 0.13788 0.18331 1.17435 0.81426 0.73205 0.61685 0.81067 0.87808 0.93335 0.02684 0.13942 0.23358 1.17431 0.81429 0.72480 0.60650 0.85201 0.87963 0.91748 0.04200 0.14389 0.19696 1.17426 0.81436 0.72490 0.68446 0.87879 0.90439 0.91551 0.15825 0.20850 0.23160 1.17429 0.81427 0.73323 0.63269 0.83306 0.88709 0.93216 0.07395 0.15061 0.20471 1.17461 0.81414 0.79537 0.23373 0.87420 0.78905 0.79337 0.10022 0.10940 0.09775 0.51285 0.30287 0.51186 0.27450 0.51319 0.30427 0.51332 0.30217 0.51652 0.28468 0.51248 0.31070 0.51397 0.29091 0.51401 0.28972 0.49321 0.21670 0.51135 0.27271 0.51090 0.28017 0.51090 0.27994 0.50638 0.28433 0.51364 0.27293 0.48746 0.17555 0.49253 0.19057 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 O N N C C C C C C C H H H H H H H H H H H H H H H H -0.268343 -0.306553 -0.609631 -0.384497 -0.339393 -0.359466 -0.351879 -0.695033 -0.436064 0.218146 0.184283 0.213646 0.182544 0.184512 0.198803 0.176812 0.195118 0.196270 0.290091 0.215941 0.208928 0.209153 0.209282 0.213436 0.336991 0.316903 0.00000 5.35645186e-01 1.15767583e+00 7.21930260e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3615 2.9425 1.8350 3.7255 -46.8207 -64.0983 -66.0378 9.8142 8.4489 0.0508 12.1649 -5.1127 -7.0522 9.8142 8.4489 0.0508 166.8205 -18.3203 33.3070 12.0528 22.0816 38.5997 1.7999 -0.6629 11.8344 0.0100 -3578.3577 -230.0883 -189.4106 73.6245 181.5966 -51.3948 -27.8604 109.2784 -28.2364 -754.5721 -765.5613 -65.7987 -0.5881 44.2704 -3.4887 0 -460.4702987 3.212E-9 3.598E-5 9.0443303,-3.8011603,-5.24317,7.2966447,6.281521,0.0378016 C01 [X(C7H16N2O1)] 0.5356452 1.1576758 0.7219303 @ -0.000007872 0.000071339 0.000075062 0.000009897 0.000092317 -0.000052003 -0.000004569 0.000026222 -0.000023439 -0.000029574 -0.000036772 0.000003349 -0.000012942 0.000015726 0.000001811 0.000139396 -0.000103567 0.000010537 0.000010052 0.000002264 0.000002907 -0.000019253 0.000006292 0.000004951 -0.000037506 0.000004647 0.000061105 -0.000022033 -0.000106185 -0.000142017 0.000002812 0.000005903 -0.000005527 0.000003247 0.000004962 0.000000620 0.000004043 0.000000538 0.000000844 0.000001707 -0.000003072 0.000002012 -0.000016153 0.000019421 0.000008550 -0.000020391 0.000033155 -0.000013662 -0.000000598 -0.000000402 0.000003192 0.000000115 0.000000055 0.000004043 -0.000035576 -0.000017114 0.000030063 -0.000000552 -0.000001872 0.000003306 0.000004092 0.000000020 0.000003878 0.000002491 0.000000168 0.000004638 0.000015621 -0.000001577 -0.000017705 -0.000008519 -0.000006286 -0.000001574 0.000019572 -0.000000317 0.000027948 0.000002492 -0.000005863 0.000007114 128.08769999999998 AuxInfo=1/0/N:8,7,5,4,6,9,10,3,2,1/CRV:7.3,10.1/rA:26O1NNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s7;s2;s1s3s9;s4;s4;s5;s5;s6;s6;s7;s7;s2;s8;s8;s8;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000053569 EM64L-G09RevD.01 22-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 128.08769999999998 0 1 AuxInfo=1/0/N:8,7,5,4,6,9,10,3,2,1/CRV:7.3,10.1/rA:26O1NNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s7;s2;s1s3s9;s4;s4;s5;s5;s6;s6;s7;s7;s2;s8;s8;s8;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27929.inp" -scrdir="/scratch/" chk=000053569-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 000053569 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 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000192 0.000046 0.036610 0.013567 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.455191e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 514.3868672977 132 304 132 40 40 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 26 26 26 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 0 128.08769999999998 AuxInfo=1/0/N:8,7,5,4,6,9,10,3,2,1/CRV:7.3,10.1/rA:26O1NNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s7;s2;s1s3s9;s4;s4;s5;s5;s6;s6;s7;s7;s2;s8;s8;s8;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.780785 0.000000 2.321734 3.664541 0.000000 4.952040 2.483447 6.147340 0.000000 6.385559 3.868178 7.478932 1.544654 0.000000 4.127655 1.472947 4.928745 1.540778 2.573368 0.000000 7.412970 5.061092 8.724648 2.577659 1.546022 3.955332 0.000000 8.822149 6.405555 10.043598 3.957214 2.576022 5.149373 1.543882 0.000000 2.456528 1.462619 2.473163 3.828339 5.054099 2.483057 6.379961 7.629362 0.000000 1.266638 2.452327 1.382491 4.901072 6.271400 3.780516 7.466073 8.813035 1.538215 0.000000 4.661413 2.711746 6.230910 1.110833 2.179730 2.174812 2.810885 4.249095 4.092574 4.890676 0.000000 5.146092 2.707578 6.253030 1.107339 2.188896 2.164712 2.818312 4.258272 4.091678 5.076883 1.777310 0.000000 6.868036 4.168984 7.648220 2.181767 1.110432 2.803627 2.178558 2.800632 5.200220 6.559623 3.097144 2.546817 0.000000 6.505476 4.167026 7.623668 2.184111 1.110303 2.810887 2.179363 2.801437 5.196402 6.410166 2.534569 3.103949 1.777022 0.000000 4.813007 2.108148 5.152068 2.173910 2.823910 1.109703 4.254820 5.288465 2.743109 4.212552 3.089377 2.498064 2.598423 3.172288 0.000000 4.356843 2.165976 5.172134 2.185129 2.780249 1.122568 4.232450 5.243655 2.779396 4.040108 2.556040 3.093564 3.089524 2.553329 1.786374 0.000000 7.221894 5.175779 8.783765 2.803419 2.178215 4.242259 1.109189 2.181892 6.542056 7.459216 2.579100 3.135970 3.092556 2.532716 4.786809 4.437447 0.000000 7.548259 5.175894 8.803441 2.800493 2.177663 4.236050 1.109005 2.182367 6.543506 7.586314 3.132110 2.585598 2.531225 3.092623 4.426498 4.764390 1.774449 0.000000 2.275980 1.030920 3.809946 2.680146 4.143209 2.111027 5.153312 6.570175 2.060455 2.453642 2.470030 2.947553 4.674796 4.383489 2.997004 2.595693 5.046093 5.299423 0.000000 9.585108 7.257736 10.918933 4.775840 3.539528 6.088600 2.204173 1.105624 8.547937 9.661648 4.937634 4.945701 3.817087 3.817892 6.272369 6.238165 2.529888 2.530788 7.340004 0.000000 9.211509 6.628082 10.207937 4.280785 2.843298 5.307326 2.198240 1.106577 7.765709 9.057181 4.814289 4.482701 2.614596 3.164472 5.212422 5.454343 3.108441 2.548547 6.951480 1.787185 0.000000 8.943434 6.627113 10.189881 4.282012 2.843053 5.311405 2.198304 1.106561 7.763502 8.949365 4.471389 4.822694 3.163668 2.615266 5.522685 5.168349 2.548327 3.108765 6.758286 1.787210 1.785839 0.000000 2.978242 2.164992 2.906193 4.146898 5.151274 2.680081 6.575505 7.693765 1.123529 2.145804 4.392028 4.654886 5.292770 5.060189 2.940618 2.508770 6.734560 6.909185 2.666900 8.671662 7.829609 7.673915 0.000000 3.304962 2.129486 2.602910 4.280610 5.410423 2.921290 6.761399 7.954424 1.110245 2.187450 4.765372 4.368956 5.337134 5.662231 2.750114 3.368117 7.077734 6.819205 2.944235 8.891576 7.943998 8.167425 1.788508 0.000000 2.555306 4.488493 1.019847 6.953975 8.332880 5.815864 9.522006 10.879270 3.411198 2.074239 6.927866 7.039529 8.567197 8.468497 6.116309 6.040179 9.502974 9.589324 4.462392 11.722051 11.096545 11.020564 3.805466 3.611261 0.000000 3.239626 3.971804 1.018361 6.407068 7.646238 5.083545 8.963999 10.216201 2.641788 2.107173 6.654158 6.486516 7.670109 7.806698 5.090281 5.337827 9.142294 9.024448 4.350866 11.133977 10.272860 10.376184 2.991412 2.366260 1.759269 0.000000 C7H16N2O 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 0 128.08769999999998 AuxInfo=1/0/N:8,7,5,4,6,9,10,3,2,1/CRV:7.3,10.1/rA:26O1NNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s7;s2;s1s3s9;s4;s4;s5;s5;s6;s6;s7;s7;s2;s8;s8;s8;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 5.7793356 0.3182047 0.3076592 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= 4278 NPrTT= 21168 LenC2= 3832 LenP2D= 12963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.17D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 128 128 128 128 128 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -460.171373271566 -460.263037832834 -0.091664561268 -460.322616809664 -0.059578976830 -459.877076634821 0.445540174843 -460.436592265260 -0.559515630439 -460.467881614955 -0.031289349695 -460.470233401019 -0.002351786064 -460.470313569578 -0.000080168559 -460.470319995771 -0.000006426193 -460.470299172345 0.000020823426 -460.470299122216 0.000000050129 -460.470299222761 -0.000000100545 -460.470299240042 -0.000000017281 -460.470299246483 -0.000000006440 -460.470299246583 -0.000000000100 -460.470299246586 -0.000000000003 -460.470299247 16 4.581106616626e+02 -2.101787832743e+03 6.688200045363e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779965. IVT= 72682 IEndB= 72682 NGot= 939524096 MDV= 900920384 LenX= 900920384 LenY= 900902519 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= 8778 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714898. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 4.54D-15 1.23D-09 XBig12= 1.01D+02 4.80D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.54D-15 1.23D-09 XBig12= 1.48D+01 1.13D+00. 78 vectors produced by pass 2 Test12= 4.54D-15 1.23D-09 XBig12= 4.11D-02 2.94D-02. 78 vectors produced by pass 3 Test12= 4.54D-15 1.23D-09 XBig12= 1.32D-05 4.66D-04. 32 vectors produced by pass 4 Test12= 4.54D-15 1.23D-09 XBig12= 5.86D-10 2.46D-06. 3 vectors produced by pass 5 Test12= 4.54D-15 1.23D-09 XBig12= 1.96D-14 2.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 347 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.488 -4.279 87.987 -2.353 1.239 70.581 151.638 -12.189 164.229 -4.985 7.597 117.197 (Enter /mnt/data/applications/G09/g09/l716.exe) PT661.100S 2017-05-22T08:18:17.000+02:00 -18.73865 -14.02912 -13.96967 -10.00996 -9.93217 -9.91144 -9.88503 -9.88439 -9.88319 -9.87666 -0.95111 -0.83416 -0.81637 -0.71580 -0.67539 -0.63551 -0.58346 -0.53561 -0.52985 -0.50999 -0.49631 -0.44295 -0.42294 -0.41192 -0.39225 -0.38678 -0.37275 -0.35696 -0.34283 -0.34021 -0.33022 -0.32120 -0.30398 -0.28557 -0.28142 -0.27159 -0.27040 -0.23581 -0.21054 -0.15967 -0.02578 0.04780 0.08160 0.09244 0.09389 0.09849 0.11040 0.12354 0.13907 0.14399 0.15049 0.15912 0.16301 0.17490 0.17738 0.18287 0.18800 0.18986 0.20160 0.20824 0.22051 0.23059 0.24391 0.24816 0.25211 0.25503 0.27914 0.28033 0.29645 0.30877 0.31318 0.32343 0.33713 0.34812 0.35201 0.36091 0.37830 0.39929 0.42206 0.42779 0.44500 0.45894 0.47135 0.49414 0.50712 0.51023 0.51772 0.53183 0.56073 0.61033 0.67504 0.72088 0.75484 0.79124 0.80879 0.83418 0.84446 0.87272 0.89470 0.90890 0.93347 0.95006 0.99550 0.99833 0.99887 1.01555 1.04737 1.06380 1.07976 1.08693 1.10230 1.14207 1.14629 1.16429 1.18806 1.20046 1.22210 1.29048 1.33550 1.42477 1.55861 1.66205 22.40823 22.50564 22.57286 22.59476 22.63148 22.66675 22.68277 31.43722 31.52455 41.53907 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 O N N C C C C C C C H H H H H H H H H H H H H H H H -0.268400 -0.306566 -0.609653 -0.384500 -0.339360 -0.359494 -0.351891 -0.695048 -0.436035 0.218249 0.184284 0.213652 0.182532 0.184511 0.198804 0.176805 0.195112 0.196273 0.290086 0.215945 0.208931 0.209161 0.209277 0.213432 0.336980 0.316911 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N N C C C C C C C -0.268400 -0.016480 0.044238 0.013436 0.027683 0.016116 0.039494 -0.061010 -0.013326 0.218249 0.00000 5.35847594e-01 -1.36226764e+00 7.27423494e-02 1.24487994e+02 -4.27944283e+00 8.79873897e+01 -2.35325412e+00 1.23897989e+00 7.05811562e+01 -6.2513 -0.0007 -0.0005 0.0008 5.7332 21.1110 33.8509 53.5091 57.8297 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 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 33.8457 53.0580 57.8151 79.1912 110.2409 127.0551 148.2976 168.9592 229.5266 241.2638 286.0724 393.9993 417.8676 478.8192 504.3897 527.6175 600.4514 658.1048 672.7668 728.1909 762.2883 843.4900 853.3922 890.8139 962.8194 988.3956 1010.4860 1042.7047 1061.6486 1069.2032 1081.2829 1126.7169 1156.7219 1177.5097 1195.2239 1217.7542 1244.5492 1259.5468 1280.6683 1283.4677 1290.0362 1316.7259 1349.3204 1360.2759 1386.6269 1389.8766 1459.2313 1465.6378 1467.4781 1471.1708 1477.1876 1478.2326 1487.3869 1497.5295 1596.8062 1649.7336 2816.1973 2828.5189 2953.4701 2961.7938 2962.3910 2969.6710 2971.8088 2980.2809 2993.9164 3020.6022 3043.2743 3068.3649 3070.9218 3426.8987 3518.5161 3673.8944 3.9792 2.0689 3.8864 2.7273 2.0827 2.1934 2.6605 2.9754 1.1168 4.4613 3.4512 2.8592 3.5801 1.7936 1.7178 1.5553 2.3833 1.9746 1.3667 1.0687 1.1129 1.7914 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