Gaussian 09 GINC-KIMIK2034 CBGUSER 000013602 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 102.0703 0 1 AuxInfo=1/0/N:5,7,8,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.1/rA:15O1NC3C3CC3C3C3HHHHHHH/rB:s1;s2;s3;s3;s2;s4;s6s7;s4;s5;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8172.inp" -scrdir="/scratch/" chk=000013602.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 000013602 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 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 0 2 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 2 3 6 4 5 7 9 10 11 12 8 13 8 14 15 1.2753 1.3816 1.3815 1.391 1.4901 1.3906 1.086 1.0948 1.0948 1.0952 1.3911 1.0803 1.3905 1.086 1.0854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 2 2 4 3 3 7 3 3 3 10 10 11 2 2 8 4 4 8 6 6 7 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 3 6 6 4 5 5 7 9 9 10 11 12 11 12 12 8 13 13 8 14 14 7 15 15 121.2385 119.7799 118.9815 121.0724 118.1854 120.7422 119.4674 121.0306 119.502 110.336 110.3338 111.7356 109.1047 107.6136 107.6161 121.0679 115.0769 123.8552 119.9391 120.0372 120.0237 119.4716 120.1908 120.3376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 6 6 1 1 3 3 2 2 5 5 2 2 2 4 4 4 3 3 9 9 2 2 13 13 4 4 14 14 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 4 5 4 5 8 13 8 13 7 9 7 9 10 11 12 10 11 12 8 14 8 14 7 15 7 15 6 15 6 15 -179.9435 0.0693 -0.0047 -179.9919 179.9539 -0.0399 0.0142 -179.9796 -0.0094 -179.9978 179.9775 -0.011 -60.3294 60.3075 179.9899 119.6834 -119.6797 0.0027 0.0141 -179.9981 -179.9973 -0.0095 -0.0095 179.9891 179.9837 -0.0177 -0.0048 179.9965 -179.9926 0.0087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 79 100 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 15 15 15 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= 1953 NPrTT= 10059 LenC2= 1919 LenP2D= 7363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 1.96D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00897 0.01603 0.01937 0.01996 0.02086 0.02147 0.02210 0.02210 0.02212 0.02214 0.07125 0.07279 0.15930 0.16000 0.16000 0.16000 0.16036 0.16044 0.16296 0.20500 0.22286 0.22802 0.24997 0.26485 0.33329 0.34267 0.34291 0.34593 0.35268 0.35349 0.35385 0.36039 0.40938 0.43269 0.44226 0.47222 0.48273 0.50681 0.58885 RFO step: Lambda=-3.34918584D-06. 1 2 0.00055665 0.00000045 0.00000051 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.52343 2.66181 2.63484 2.65711 2.83518 2.67208 2.06839 2.08934 2.08934 2.08216 2.64204 2.06160 2.67511 2.06566 2.06774 2.09165 2.10018 2.09136 2.07642 2.01443 2.19233 2.12503 2.05197 2.10619 1.93041 1.93041 1.93018 1.84208 1.91442 1.91443 2.11606 1.99096 2.17616 2.06030 2.11010 2.11279 2.09720 2.06682 2.11917 3.14141 -0.00021 0.00010 -3.14151 -3.14142 0.00018 -0.00011 3.14148 -0.00003 3.14156 3.14159 0.00000 -1.01728 1.01714 3.14153 2.12429 -2.12448 -0.00009 -0.00004 3.14159 3.14155 0.00000 0.00004 -3.14155 -3.14155 0.00004 0.00003 -3.14156 3.14159 0.00000 0.00064 -0.00016 -0.00081 -0.00004 -0.00013 -0.00005 -0.00007 -0.00005 -0.00005 -0.00007 0.00031 -0.00007 -0.00033 0.00002 -0.00011 -0.00005 -0.00019 0.00024 -0.00003 0.00023 -0.00020 -0.00023 0.00029 -0.00006 -0.00002 -0.00002 0.00009 0.00006 -0.00006 -0.00006 -0.00002 0.00015 -0.00013 0.00022 -0.00012 -0.00009 -0.00018 0.00018 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00134 -0.00001 -0.00089 -0.00018 -0.00036 -0.00033 0.00002 -0.00002 -0.00002 -0.00037 0.00008 -0.00025 -0.00041 -0.00016 -0.00004 -0.00061 -0.00005 0.00067 -0.00068 -0.00032 0.00100 0.00024 -0.00030 0.00006 -0.00043 -0.00042 0.00055 -0.00054 0.00040 0.00040 -0.00022 0.00000 0.00022 0.00012 -0.00010 -0.00002 -0.00013 0.00009 0.00004 -0.00005 -0.00005 0.00003 0.00002 0.00005 0.00005 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00059 -0.00059 0.00000 0.00059 -0.00059 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00046 -0.00022 -0.00133 0.00003 -0.00021 0.00020 -0.00020 -0.00011 -0.00011 0.00006 0.00067 0.00000 -0.00039 0.00019 -0.00027 0.00018 -0.00081 0.00063 0.00016 0.00112 -0.00128 -0.00108 0.00173 -0.00065 0.00013 0.00011 0.00015 0.00079 -0.00059 -0.00058 -0.00010 0.00107 -0.00097 0.00110 -0.00066 -0.00044 -0.00072 0.00088 -0.00017 0.00043 0.00048 -0.00026 -0.00021 -0.00043 -0.00044 0.00027 0.00026 0.00008 0.00009 0.00003 0.00004 -0.00055 0.00057 0.00001 -0.00050 0.00062 0.00006 0.00009 0.00000 0.00008 -0.00001 -0.00009 -0.00009 -0.00008 -0.00008 -0.00009 -0.00009 0.00000 0.00000 0.00180 -0.00023 -0.00222 -0.00014 -0.00057 -0.00013 -0.00017 -0.00013 -0.00014 -0.00032 0.00076 -0.00025 -0.00081 0.00003 -0.00031 -0.00043 -0.00087 0.00130 -0.00052 0.00080 -0.00028 -0.00084 0.00143 -0.00059 -0.00029 -0.00030 0.00069 0.00025 -0.00019 -0.00019 -0.00031 0.00107 -0.00076 0.00122 -0.00075 -0.00046 -0.00085 0.00097 -0.00012 0.00038 0.00043 -0.00023 -0.00019 -0.00037 -0.00038 0.00025 0.00024 0.00007 0.00008 0.00002 0.00003 0.00004 -0.00002 0.00001 0.00008 0.00003 0.00006 0.00009 0.00001 0.00007 -0.00001 -0.00009 -0.00008 -0.00007 -0.00007 -0.00008 -0.00009 0.00000 -0.00001 2.52523 2.66158 2.63263 2.65697 2.83460 2.67196 2.06822 2.08921 2.08921 2.08185 2.64280 2.06136 2.67430 2.06569 2.06743 2.09121 2.09931 2.09266 2.07590 2.01524 2.19205 2.12419 2.05340 2.10559 1.93011 1.93011 1.93087 1.84233 1.91423 1.91424 2.11575 1.99203 2.17541 2.06151 2.10935 2.11233 2.09635 2.06779 2.11905 -3.14139 0.00022 -0.00013 3.14148 3.14139 -0.00021 0.00013 -3.14147 0.00004 -3.14154 -3.14157 0.00003 -1.01724 1.01713 3.14154 2.12437 -2.12445 -0.00003 0.00005 -3.14159 -3.14156 -0.00001 -0.00004 3.14155 3.14156 -0.00003 -0.00005 3.14154 3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000809 0.000165 0.001957 0.000557 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.094477e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 2 3 6 4 5 7 9 10 11 12 8 13 8 14 15 1.3353 1.4086 1.3943 1.4061 1.5003 1.414 1.0945 1.1056 1.1056 1.1018 1.3981 1.091 1.4156 1.0931 1.0942 -DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = -0.0008|-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 = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 1 3 2 2 4 3 3 7 3 3 3 10 10 11 2 2 8 4 4 8 6 6 7 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 3 6 6 4 5 5 7 9 9 10 11 12 11 12 12 8 13 13 8 14 14 7 15 15 119.8425 120.3313 119.8262 118.9703 115.4185 125.6113 121.7552 117.5693 120.6755 110.6042 110.6045 110.591 105.5435 109.6884 109.6886 121.2414 114.0737 124.6849 118.0464 120.8997 121.0539 120.1606 118.42 121.4194 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 1 1 6 6 1 1 3 3 2 2 5 5 2 2 2 4 4 4 3 3 9 9 2 2 13 13 4 4 14 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 4 5 4 5 8 13 8 13 7 9 7 9 10 11 12 10 11 12 8 14 8 14 7 15 7 15 6 15 6 -180.0104 -0.0118 0.006 180.0045 180.01 0.0101 -0.0064 -180.0063 -0.0017 -180.0018 -180.0001 -0.0002 -58.2857 58.278 179.9964 121.7128 -121.7235 -0.0052 -0.0023 -180.0001 -180.0022 0.0 0.0024 180.0023 180.0023 0.0022 0.0019 180.002 179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 102.0703 AuxInfo=1/0/N:5,7,8,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.1/rA:15O1NC3C3CC3C3C3HHHHHHH/rB:s1;s2;s3;s3;s2;s4;s6s7;s4;s5;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;; 0.000000 1.275309 0.000000 2.315720 1.381553 0.000000 3.581774 2.413983 1.391010 0.000000 2.755758 2.464468 1.490055 2.504832 0.000000 2.298950 1.381527 2.380524 2.768922 3.734771 0.000000 4.063522 2.788284 2.402481 1.390630 3.775500 2.402476 0.000000 3.570885 2.413995 2.768867 2.407760 4.258728 1.391111 1.390464 0.000000 4.472332 3.400754 2.161456 1.086037 2.735032 3.854948 2.144950 3.388860 0.000000 2.752027 2.768563 2.133696 3.219187 1.094790 4.070847 4.401214 4.745570 3.485839 0.000000 2.752561 2.768362 2.133640 3.219113 1.094751 4.070616 4.400951 4.745271 3.485851 1.783700 0.000000 3.836256 3.389470 2.151342 2.612758 1.095162 4.530228 3.999671 4.785714 2.381007 1.767357 1.767355 0.000000 2.476129 2.083439 3.328213 3.847058 4.547796 1.080282 3.407154 2.185543 4.932995 4.758395 4.758260 5.442493 0.000000 5.149534 3.874304 3.388877 2.150637 4.652843 3.388789 1.086020 2.150344 2.469079 5.304537 5.304290 4.686356 4.318169 0.000000 4.447985 3.394506 3.854223 3.393910 5.344004 2.152175 2.153144 1.085389 4.287296 5.808265 5.807915 5.853987 2.539084 2.482088 0.000000 3.4095879 2.3095269 1.3890144 -9.92282 -9.91571 -9.89638 -1.03787 -0.83324 -0.74079 -0.72619 -0.64914 -0.60927 -0.55901 -0.47864 -0.46716 -0.43660 -0.43069 -0.39779 -0.39107 -0.36805 -0.36080 -0.34245 -0.32422 -0.30973 -0.24761 -0.19620 -0.18427 -0.06609 -0.05344 0.07125 0.08424 0.09988 0.11610 0.12656 0.14329 0.15410 0.16026 0.17300 0.17524 0.19564 0.22329 0.24204 0.24701 0.25407 0.26989 0.27326 0.31660 0.32202 0.33557 0.35606 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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 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 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 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 1.13262 0.85905 0.97006 0.96207 1.01467 1.18851 1.13308 0.27876 0.37836 0.42539 1.15934 0.83079 0.87143 0.61341 0.99732 1.02060 1.02913 0.05394 0.06624 0.34769 1.17431 0.81411 0.76698 0.26728 0.95475 0.81653 0.81871 -0.05366 -0.09402 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AuxInfo=1/0/N:5,7,8,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.1/rA:15O1NC3C3CC3C3C3HHHHHHH/rB:s1;s2;s3;s3;s2;s4;s6s7;s4;s5;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;; 0.000000 1.335342 0.000000 2.374694 1.408572 0.000000 3.645491 2.424818 1.406083 0.000000 2.724152 2.459506 1.500311 2.585483 0.000000 2.368056 1.394300 2.425239 2.783175 3.757429 0.000000 4.168001 2.832669 2.463581 1.414005 3.874297 2.438734 0.000000 3.649369 2.433279 2.820127 2.426043 4.316786 1.398107 1.415609 0.000000 4.515197 3.403665 2.144688 1.094547 2.797412 3.877324 2.185552 3.429074 0.000000 2.666731 2.743227 2.154261 3.309908 1.105631 4.069368 4.502813 4.790230 3.574183 0.000000 2.666473 2.743178 2.154267 3.309970 1.105633 4.069293 4.502856 4.790209 3.574286 1.760678 0.000000 3.816378 3.393963 2.151217 2.708861 1.101833 4.570181 4.117395 4.867318 2.465957 1.804801 1.804804 0.000000 2.518526 2.091701 3.372065 3.870739 4.550712 1.090954 3.457262 2.209261 4.963850 4.724251 4.724123 5.466355 0.000000 5.261099 3.925763 3.453294 2.186728 4.768232 3.434372 1.093102 2.189808 2.533767 5.428004 5.428069 4.827952 4.380388 0.000000 4.513172 3.409086 3.913701 3.433211 5.408859 2.146658 2.194574 1.094199 4.359005 5.853407 5.853376 5.952917 2.540531 2.549884 0.000000 3.4052512 2.2006616 1.3479071 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= 94 94 94 94 94 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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= 1953 NPrTT= 10059 LenC2= 1920 LenP2D= 7326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 2.18D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 94 94 94 94 94 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -362.085400643238 -362.141484607094 -0.056083963856 -362.134066002096 0.007418604998 -361.805636346389 0.328429655708 -361.805666154669 -0.000029808281 -361.863756791929 -0.058090637260 -362.133739666834 -0.269982874905 -362.251591161803 -0.117851494969 -362.255978457647 -0.004387295843 -362.286693145709 -0.030714688062 -362.288543579711 -0.001850434002 -362.288729423566 -0.000185843855 -362.288735101055 -0.000005677489 -362.288735778431 -0.000000677376 -362.288735929712 -0.000000151281 -362.288735935015 -0.000000005304 -362.288735936126 -0.000000001111 -362.288735936155 -0.000000000028 -362.288735936159 -0.000000000004 -362.288735936 19 3.610865567143e+02 -1.553824729286e+03 4.759066674923e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10938163. IVT= 46216 IEndB= 46216 NGot= 939524096 MDV= 929507536 LenX= 929507536 LenY= 929498259 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.03898614e+00 9.52742035e-01 -3.81373839e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.053443367 -0.031231249 -0.000026688 -0.036842010 0.014840824 0.000102209 0.009596730 0.029229184 -0.000043392 -0.003539855 -0.001979653 -0.000026879 0.003801001 -0.001849896 0.000040634 -0.013690589 -0.002491567 -0.000027602 -0.021240978 0.015230952 0.000021939 -0.000236158 -0.011814974 -0.000017524 0.004850346 0.004080138 0.000003662 0.007286930 -0.004434857 0.002529997 0.007297513 -0.004440371 -0.002554987 -0.004075091 0.004049225 -0.000000976 0.002030326 -0.007159704 -0.000003018 -0.004978029 0.003013363 -0.000001880 -0.003703503 -0.005041415 0.000004505 0.053443367 0.013137408 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -362.296714458036 -362.296745448364 -0.000030990328 -362.296703852394 0.000041595970 -362.296751102271 -0.000047249877 -362.296753040437 -0.000001938166 -362.296753218480 -0.000000178043 -362.296753240671 -0.000000022191 -362.296753241092 -0.000000000421 -362.296753241199 -0.000000000107 -362.296753241201 -0.000000000002 -362.296753241205 -0.000000000004 -362.296753241 11 3.605747489933e+02 -1.543141703462e+03 4.709321104356e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10937653. IVT= 46216 IEndB= 46216 NGot= 939524096 MDV= 929507536 LenX= 929507536 LenY= 929498259 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= 4465 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 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 -18.736545 -14.125716 -9.961599 -9.949949 -9.931400 -9.929887 -9.926112 -9.900892 -0.998582 -0.819604 -0.736247 -0.720841 -0.648010 -0.599169 -0.561930 -0.474863 -0.463433 -0.429935 -0.421627 -0.396964 -0.390720 -0.362574 -0.358395 -0.340212 -0.332486 -0.303947 -0.247818 -0.192286 -0.184260 -0.074080 -0.057651 0.061469 0.074391 0.099095 0.109898 0.123010 0.133771 0.139000 0.155274 0.162925 0.168363 0.187601 0.217229 0.236419 0.243525 0.243978 0.264786 0.269674 0.315740 0.321594 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2.420907 2.242919 2.197322 2.495892 2.580480 2.819161 2.899286 2.858667 2.761356 2.769489 2.962604 2.848526 2.513742 2.723858 2.638144 2.602533 2.702858 2.646123 3.575799 3.234572 5.071207 57.406715 57.409007 57.403885 57.399343 57.385589 57.384462 80.070664 105.847544 3.605747489933D+02 PT219.400S 2017-04-20T20:06:58.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N C C C C C C H H H H H H H -0.342569 0.010114 0.344144 -0.348510 -0.756573 -0.264623 -0.211038 -0.176198 0.247693 0.254567 0.254548 0.221663 0.282987 0.245486 0.238307 0.00000 -9.92989 -9.92611 -9.90089 -0.99858 -0.81960 -0.73625 -0.72084 -0.64801 -0.59917 -0.56193 -0.47486 -0.46343 -0.42993 -0.42163 -0.39696 -0.39072 -0.36257 -0.35839 -0.34021 -0.33249 -0.30395 -0.24782 -0.19229 -0.18426 -0.07408 -0.05765 0.06147 0.07439 0.09909 0.10990 0.12301 0.13377 0.13900 0.15527 0.16293 0.16836 0.18760 0.21723 0.23642 0.24352 0.24398 0.26479 0.26967 0.31574 0.32159 0.32964 0.34238 0.35377 0.35576 0.36009 0.37789 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0.06517 0.00027 -0.85159 0.05683 0.00000 0.72521 -0.00060 1.39719 -0.37296 -1.34856 0.00071 1.95550 -0.44238 0.89548 0.00049 0.00010 1.21349 -0.35460 2.15483 2.91502 -1.18718 0.87188 0.31358 0.00039 0.51425 -0.00007 0.17298 -0.36992 -0.78776 0.46609 -0.20049 1.23991 -0.72875 0.18434 -0.00034 -2.13954 -1.32757 -0.78611 2.91424 1.07341 -1.07444 -2.71037 -0.53302 -0.05617 -0.09719 -0.02750 -0.02262 -0.04259 0.04500 0.03615 -0.03332 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 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 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 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 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 1.13274 0.85897 0.97742 0.96922 0.96566 1.18673 1.13696 0.28090 0.40007 0.44417 1.15943 0.83078 0.86748 0.66081 0.97929 1.00504 1.01761 0.06652 0.07512 0.35691 1.17441 0.81410 0.77015 0.29877 0.94799 0.79885 0.80562 -0.06599 -0.08423 0.19381 1.17438 0.81413 0.75490 0.52619 0.90911 0.94585 0.76601 -0.01172 0.20346 0.24565 1.17417 0.81435 0.72561 0.70677 0.87484 0.92526 0.94064 0.13144 0.21465 0.23999 1.17436 0.81420 0.76488 0.46053 0.83555 0.94819 0.81474 0.05494 0.16004 0.21758 1.17438 0.81424 0.75466 0.49570 0.92950 0.91305 0.77047 0.10645 -0.00087 0.25105 1.17439 0.81420 0.75643 0.51422 0.93415 0.92296 0.76104 0.09694 -0.04989 0.24345 0.51373 0.24897 0.50216 0.23973 0.50215 0.23973 0.50981 0.27800 0.50841 0.21272 0.51390 0.24174 0.51236 0.25404 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N C C C C C C H H H H H H H -0.352827 -0.018997 0.346507 -0.327953 -0.747703 -0.245024 -0.208636 -0.167900 0.237293 0.258110 0.258119 0.212194 0.278862 0.244357 0.233599 0.00000 -1.09771573e+00 9.48227845e-01 2.07772633e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7901 2.4102 0.0005 3.6869 -45.4341 -44.1572 -49.5355 6.6683 0.0007 -0.0006 0.9415 2.2184 -3.1599 6.6683 0.0007 -0.0006 -20.8551 -1.9932 0.0060 -13.2825 7.9060 0.0057 4.6848 -4.3601 0.0036 -0.0030 -616.7298 -398.9456 -57.6794 4.4063 0.0258 2.5444 -0.0115 0.0282 -0.0131 -183.3423 -123.3740 -89.9047 -0.0057 0.0108 -4.4369 0 -362.2967532 4.115E-9 3.66E-4 0.6999863,1.6493224,-2.3493087,4.9576964,0.0005105,-0.0004337 C01 [X(C6H7N1O1)] -1.0977157 0.9482278 0.0002078 @ 0.000504880 -0.000399704 0.000012829 -0.001530176 0.000406778 -0.000032246 0.000207901 -0.000486595 0.000009736 0.000226077 0.000404914 0.000003080 -0.000141251 0.000043553 -0.000002347 0.001318763 0.000081232 0.000007492 0.000307621 -0.000508481 -0.000002114 -0.000574784 0.000231275 0.000002936 -0.000170937 -0.000059862 -0.000000523 -0.000057931 0.000064874 0.000002414 -0.000059853 0.000064859 -0.000001601 0.000079245 -0.000071933 0.000000623 -0.000146944 0.000064043 0.000000359 -0.000007892 0.000030141 0.000000028 0.000045283 0.000134907 -0.000000665 102.0703 AuxInfo=1/0/N:5,7,8,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.1/rA:15O1NC3C3CC3C3C3HHHHHHH/rB:s1;s2;s3;s3;s2;s4;s6s7;s4;s5;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000013602 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C6H7NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 102.0703 0 1 AuxInfo=1/0/N:5,7,8,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.1/rA:15O1NC3C3CC3C3C3HHHHHHH/rB:s1;s2;s3;s3;s2;s4;s6s7;s4;s5;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29594.inp" -scrdir="/scratch/" chk=000013602-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 000013602 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 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 0 2 0 0 0 0 0 0 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 (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| 0.001514 0.000370 0.002806 0.000887 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -4.325131e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 349.3380852797 94 220 94 29 29 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:5,7,8,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.1/rA:15O1NC3C3CC3C3C3HHHHHHH/rB:s1;s2;s3;s3;s2;s4;s6s7;s4;s5;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;; 0.000000 1.335342 0.000000 2.374695 1.408572 0.000000 3.645491 2.424818 1.406083 0.000000 2.724153 2.459507 1.500311 2.585483 0.000000 2.368056 1.394300 2.425240 2.783175 3.757430 0.000000 4.168001 2.832669 2.463581 1.414005 3.874297 2.438734 0.000000 3.649369 2.433278 2.820127 2.426042 4.316786 1.398108 1.415608 0.000000 4.515197 3.403665 2.144688 1.094548 2.797413 3.877325 2.185553 3.429074 0.000000 2.666732 2.743227 2.154261 3.309908 1.105631 4.069368 4.502812 4.790229 3.574183 0.000000 2.666474 2.743178 2.154266 3.309970 1.105633 4.069293 4.502856 4.790208 3.574285 1.760679 0.000000 3.816378 3.393963 2.151217 2.708861 1.101832 4.570180 4.117395 4.867317 2.465956 1.804801 1.804803 0.000000 2.518525 2.091701 3.372066 3.870739 4.550712 1.090954 3.457262 2.209262 4.963851 4.724251 4.724123 5.466355 0.000000 5.261100 3.925764 3.453295 2.186728 4.768232 3.434372 1.093102 2.189808 2.533767 5.428004 5.428069 4.827952 4.380388 0.000000 4.513171 3.409086 3.913702 3.433211 5.408860 2.146659 2.194574 1.094199 4.359005 5.853407 5.853376 5.952917 2.540531 2.549884 0.000000 C6H7NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:5,7,8,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.1/rA:15O1NC3C3CC3C3C3HHHHHHH/rB:s1;s2;s3;s3;s2;s4;s6s7;s4;s5;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;; 3.4052508 2.2006617 1.3479071 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= 1953 NPrTT= 10059 LenC2= 1920 LenP2D= 7326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 2.18D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 94 94 94 94 94 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -362.098181940387 -362.136086333800 -0.037904393413 -362.099010975156 0.037075358644 -361.793921178582 0.305089796574 -361.793936964374 -0.000015785792 -361.802478018242 -0.008541053868 -362.053818153169 -0.251340134927 -362.211325264141 -0.157507110972 -362.260746794920 -0.049421530779 -362.291415238942 -0.030668444022 -362.296017193288 -0.004601954346 -362.296709426231 -0.000692232943 -362.296750045988 -0.000040619757 -362.296754299623 -0.000004253635 -362.296754702719 -0.000000403097 -362.296754755060 -0.000000052341 -362.296754756220 -0.000000001160 -362.296754756332 -0.000000000112 -362.296754756339 -0.000000000006 -362.296754756 19 3.605748110466e+02 -1.543141793093e+03 4.709321420102e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10937809. IVT= 46372 IEndB= 46372 NGot= 939524096 MDV= 929507380 LenX= 929507380 LenY= 929498103 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= 4465 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10932004. 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 3.93D-15 2.08D-09 XBig12= 3.74D+02 1.56D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.93D-15 2.08D-09 XBig12= 2.32D+02 4.24D+00. 45 vectors produced by pass 2 Test12= 3.93D-15 2.08D-09 XBig12= 1.01D+00 1.37D-01. 45 vectors produced by pass 3 Test12= 3.93D-15 2.08D-09 XBig12= 4.59D-04 3.78D-03. 31 vectors produced by pass 4 Test12= 3.93D-15 2.08D-09 XBig12= 2.28D-08 2.35D-05. 3 vectors produced by pass 5 Test12= 3.93D-15 2.08D-09 XBig12= 1.87D-12 2.23D-07. 1 vectors produced by pass 6 Test12= 3.93D-15 2.08D-09 XBig12= 3.23D-16 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 215 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.495 6.475 86.451 0.007 0.005 34.682 252.080 63.896 207.287 0.025 0.020 50.676 (Enter /mnt/data/applications/G09/g09/l716.exe) PT275.900S 2017-04-20T20:08:21.000+02:00 -18.73654 -14.12571 -9.96160 -9.94994 -9.93139 -9.92989 -9.92611 -9.90089 -0.99858 -0.81960 -0.73625 -0.72084 -0.64801 -0.59917 -0.56193 -0.47486 -0.46343 -0.42993 -0.42163 -0.39696 -0.39072 -0.36257 -0.35839 -0.34021 -0.33249 -0.30395 -0.24782 -0.19229 -0.18426 -0.07408 -0.05765 0.06147 0.07439 0.09909 0.10990 0.12301 0.13377 0.13900 0.15528 0.16292 0.16835 0.18760 0.21723 0.23642 0.24351 0.24398 0.26479 0.26964 0.31574 0.32160 0.32965 0.34240 0.35378 0.35576 0.36009 0.37790 0.39270 0.40368 0.41747 0.45403 0.52242 0.54282 0.57505 0.58932 0.61577 0.61984 0.63190 0.69639 0.72718 0.84332 0.84523 0.86965 0.90269 0.91143 0.93176 0.94377 1.02977 1.06349 1.08978 1.10197 1.17139 1.23063 1.27638 1.34976 1.43047 1.65187 22.30784 22.45730 22.53522 22.61039 22.64467 22.71441 31.40908 41.53744 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N C C C C C C H H H H H H H -0.352823 -0.018963 0.346381 -0.327919 -0.747677 -0.245046 -0.208609 -0.167881 0.237297 0.258114 0.258123 0.212192 0.278869 0.244346 0.233595 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O N C C C C C C -0.352823 -0.018963 0.346381 -0.090622 -0.019247 0.033823 0.035737 0.065714 0.00000 -1.02856389e+00 -1.02275050e+00 -2.07775645e-04 1.02494883e+02 6.47476198e+00 8.64509573e+01 6.72810499e-03 5.08729021e-03 3.46818947e+01 -2.1209 0.0008 0.0009 0.0009 6.9835 7.7965 158.3133 172.7845 251.1109 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 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 158.3029 172.7758 251.1086 315.0456 444.6167 452.6599 532.8554 538.4557 584.6441 697.4793 748.5089 760.9469 840.0163 847.6068 928.8901 965.7354 984.3040 1040.7432 1046.1866 1102.8926 1156.1887 1221.5225 1239.8323 1266.0722 1299.9927 1398.4738 1409.2468 1438.7805 1462.5491 1494.0994 1538.4361 1624.2421 2987.9498 3061.8907 3111.0663 3150.5585 3158.7254 3181.7911 3208.8572 1.8491 1.4651 3.6930 3.0581 2.8920 5.3484 3.5219 5.9981 6.6380 2.5754 4.8608 1.4529 4.6718 1.3334 1.3545 1.3046 1.6916 2.0747 1.5155 1.6789 1.0930 2.4971 6.3040 3.1024 1.8201 1.6215 1.3578 1.0447 1.2550 2.4143 7.0172 5.8176 1.0370 1.0958 1.1004 1.0875 1.0915 1.0983 1.0970 0.0273 0.0258 0.1372 0.1788 0.3368 0.6457 0.5892 1.0246 1.3368 0.7382 1.6045 0.4957 1.9423 0.5644 0.6886 0.7169 0.9656 1.3240 0.9773 1.2032 0.8608 2.1953 5.7095 2.9299 1.8123 1.8685 1.5887 1.2741 1.5817 3.1755 9.7853 9.0426 5.4549 6.0530 6.2749 6.3602 6.4163 6.5511 6.6551 2.0731 4.1503 0.3346 6.8305 7.0079 5.5471 0.0874 2.3059 0.5515 10.7976 0.3765 94.3811 13.0791 2.9322 2.3280 0.0082 6.6812 8.9844 8.2290 12.3776 1.9624 13.2325 82.6456 4.3496 2.6065 35.8113 13.6521 13.9149 37.0678 15.3755 1.0066 9.3502 12.4564 9.6529 12.8527 1.6448 13.3465 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