Gaussian 09 GINC-KIMIK2019 CBGUSER 000076082 EM64L-G09RevD.01 9-Jun-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 114.081 0 1 AuxInfo=1/0/N:9,7,8,5,3,4,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:18ONC3C3C3C3C3C3CHHHHHHHHH/rB:;;s2;s3;s1s4s5;s3;s4s7;s3;s5;s7;s8;s9;s9;s9;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9004.inp" -scrdir="/scratch/" chk=000076082.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 000076082 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 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 0 2 0 0 0 0 0 0 0 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 1 2 2 2 3 3 3 4 4 5 5 7 7 8 9 9 9 6 18 4 16 17 5 7 9 6 8 6 10 8 11 12 13 14 15 1.3631 0.9691 1.412 1.0086 1.0122 1.3949 1.395 1.4912 1.3949 1.3949 1.395 1.0874 1.3947 1.0868 1.0871 1.0953 1.0945 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 16 5 5 7 2 2 6 3 3 6 1 1 4 3 3 8 4 4 7 3 3 3 13 13 14 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 18 16 17 17 7 9 9 6 8 8 6 10 10 4 5 5 8 11 11 7 12 12 13 14 15 14 15 15 110.1685 122.2769 118.9249 118.4433 120.0013 120.0133 119.9854 120.608 119.3856 120.0064 119.9902 120.3102 119.6995 120.897 119.1022 120.0007 120.0062 120.6839 119.3097 119.9952 120.7546 119.2502 111.1193 110.0756 111.1939 108.7059 106.9776 108.6662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 16 16 17 17 7 7 9 9 5 5 9 9 5 5 5 7 7 7 2 2 8 8 2 2 6 6 3 3 10 10 3 3 11 11 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 6 6 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 6 6 6 6 8 8 8 8 6 6 6 6 8 8 8 8 4 5 6 8 6 8 6 10 6 10 8 11 8 11 13 14 15 13 14 15 1 5 1 5 7 12 7 12 1 4 1 4 4 12 4 12 -8.5983 171.4064 -6.7173 173.2873 -179.7675 0.2372 -0.0047 179.8901 179.9775 -0.1276 0.0 -179.8835 -179.9823 0.1342 -31.4142 89.0637 -150.4596 148.5681 -90.9541 29.5227 0.0094 -179.9953 -179.9953 0.0 179.9906 -0.0291 -0.0047 179.9755 -179.9999 0.0047 0.1046 -179.8908 0.0047 -179.9758 179.8899 -0.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 108 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= 13419 LenC2= 2555 LenP2D= 9430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 4.86D-04 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00758 0.01655 0.01825 0.02016 0.02143 0.02156 0.02160 0.02178 0.02220 0.02366 0.02932 0.05595 0.07165 0.07284 0.13967 0.15211 0.15996 0.16003 0.16034 0.16079 0.16154 0.16333 0.16608 0.20385 0.22700 0.23818 0.24059 0.24885 0.26044 0.33501 0.34200 0.34261 0.34462 0.35148 0.35165 0.35312 0.41275 0.42413 0.43423 0.44644 0.45874 0.46163 0.46838 0.47227 0.48502 0.52141 0.55093 RFO step: Lambda=-3.21901394D-07. 1 2 3 0.00200576 0.00000421 0.00000000 0.00000412 0.00000016 0.00000016 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 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 2.62764 1.91783 2.75404 1.93799 1.93785 2.67880 2.68519 2.87264 2.69574 2.66204 2.66412 2.06937 2.67478 2.07105 2.07271 2.08798 2.09227 2.08578 1.79949 2.00662 2.00665 1.95208 2.08185 2.09689 2.10436 1.99476 2.20698 2.08144 2.09196 2.11216 2.07907 2.05288 2.12139 2.10891 2.10711 2.08506 2.09101 2.09509 2.08824 2.09985 1.94590 1.93796 1.94498 1.86977 1.88548 1.87639 -0.00396 3.13359 -1.97747 1.16931 2.00111 -1.13529 0.00498 -3.13524 -3.12242 0.02055 -0.00539 3.13620 3.12195 -0.01964 -0.75115 1.33241 -2.85945 2.40482 -1.79480 0.29652 -0.00068 -3.13826 3.13613 -0.00145 3.13724 -0.00113 0.00107 -3.13730 -3.13903 -0.00161 0.00121 3.13863 0.00235 3.14071 -3.13924 -0.00088 0.00015 -0.00018 -0.00015 0.00006 0.00006 0.00000 0.00004 -0.00003 -0.00012 0.00008 -0.00002 0.00001 -0.00006 0.00001 0.00002 0.00000 0.00001 0.00000 0.00007 -0.00002 0.00002 -0.00001 -0.00005 -0.00001 0.00005 -0.00001 0.00009 -0.00008 -0.00001 0.00004 -0.00004 0.00001 -0.00009 0.00008 0.00001 0.00001 -0.00002 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00051 -0.00013 0.00009 0.00016 0.00010 -0.00007 -0.00007 -0.00006 0.00008 -0.00012 0.00005 -0.00001 0.00004 0.00006 0.00002 0.00002 0.00003 0.00016 -0.00012 -0.00019 -0.00071 -0.00014 -0.00017 0.00032 0.00024 0.00010 -0.00034 0.00009 -0.00004 -0.00005 0.00032 -0.00049 0.00017 -0.00004 0.00016 -0.00012 0.00026 -0.00021 -0.00005 -0.00010 -0.00005 0.00000 0.00000 0.00016 0.00000 0.00036 0.00022 -0.00169 -0.00206 -0.00029 -0.00066 0.00001 -0.00005 -0.00002 -0.00007 0.00004 -0.00009 0.00006 -0.00007 -0.00117 -0.00127 -0.00131 -0.00120 -0.00129 -0.00133 -0.00066 -0.00052 -0.00032 -0.00018 0.00061 0.00028 0.00022 -0.00011 0.00021 0.00006 0.00026 0.00011 -0.00016 0.00017 -0.00002 0.00031 0.00023 -0.00023 -0.00028 0.00003 0.00006 -0.00001 0.00005 -0.00001 -0.00020 0.00008 0.00002 -0.00002 -0.00008 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00073 -0.00027 -0.00003 -0.00007 -0.00009 0.00002 0.00007 -0.00010 0.00022 -0.00012 -0.00005 0.00017 -0.00012 -0.00006 -0.00010 0.00017 0.00007 0.00001 -0.00007 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00007 -0.00003 -0.00003 -0.00001 0.00106 0.00141 -0.00354 -0.00370 -0.00313 -0.00328 -0.00011 -0.00019 -0.00007 -0.00014 -0.00006 0.00005 -0.00010 0.00001 -0.00274 -0.00278 -0.00274 -0.00269 -0.00273 -0.00269 0.00060 0.00025 0.00074 0.00040 -0.00039 0.00017 -0.00056 0.00000 -0.00042 -0.00006 -0.00035 0.00001 0.00039 -0.00017 0.00029 -0.00028 0.00026 -0.00075 -0.00041 0.00012 0.00022 0.00009 -0.00002 -0.00008 -0.00026 0.00016 -0.00011 0.00003 -0.00009 0.00002 0.00008 0.00001 0.00002 0.00001 0.00089 -0.00039 -0.00022 -0.00078 -0.00023 -0.00015 0.00038 0.00014 0.00032 -0.00045 0.00004 0.00013 -0.00017 0.00025 -0.00059 0.00034 0.00002 0.00017 -0.00020 0.00028 -0.00024 -0.00004 -0.00012 -0.00004 0.00007 -0.00002 0.00013 -0.00002 0.00142 0.00163 -0.00523 -0.00576 -0.00342 -0.00394 -0.00010 -0.00023 -0.00009 -0.00022 -0.00001 -0.00004 -0.00003 -0.00006 -0.00391 -0.00405 -0.00404 -0.00389 -0.00403 -0.00402 -0.00007 -0.00027 0.00042 0.00022 0.00021 0.00044 -0.00034 -0.00011 -0.00021 0.00000 -0.00008 0.00013 0.00024 0.00001 0.00027 0.00003 2.62790 1.91708 2.75363 1.93811 1.93807 2.67889 2.68517 2.87256 2.69548 2.66219 2.66402 2.06940 2.67469 2.07107 2.07280 2.08799 2.09229 2.08579 1.80037 2.00622 2.00643 1.95131 2.08162 2.09674 2.10474 1.99490 2.20730 2.08098 2.09200 2.11229 2.07890 2.05314 2.12080 2.10925 2.10714 2.08524 2.09081 2.09537 2.08800 2.09981 1.94577 1.93793 1.94505 1.86975 1.88561 1.87638 -0.00253 3.13521 -1.98270 1.16355 1.99770 -1.13923 0.00488 -3.13547 -3.12251 0.02033 -0.00540 3.13616 3.12192 -0.01970 -0.75506 1.32837 -2.86349 2.40093 -1.79883 0.29250 -0.00074 -3.13852 3.13655 -0.00123 3.13746 -0.00069 0.00074 -3.13741 -3.13924 -0.00161 0.00113 3.13876 0.00259 3.14071 -3.13897 -0.00085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000045 0.008548 0.002006 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.251603e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 3 3 4 4 5 5 7 7 8 9 9 9 6 18 4 16 17 5 7 9 6 8 6 10 8 11 12 13 14 15 1.3905 1.0149 1.4574 1.0255 1.0255 1.4176 1.4209 1.5201 1.4265 1.4087 1.4098 1.0951 1.4154 1.096 1.0968 1.1049 1.1072 1.1037 -DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 4 4 16 5 5 7 2 2 6 3 3 6 1 1 4 3 3 8 4 4 7 3 3 3 13 13 14 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 18 16 17 17 7 9 9 6 8 8 6 10 10 4 5 5 8 11 11 7 12 12 13 14 15 14 15 15 103.1029 114.9706 114.9724 111.8462 119.2814 120.1429 120.5707 114.2911 126.4507 119.2576 119.8603 121.0176 119.1221 117.6216 121.5466 120.8314 120.7288 119.4654 119.8058 120.0399 119.6472 120.3126 111.4916 111.0371 111.439 107.1301 108.0301 107.5094 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 18 18 16 16 17 17 7 7 9 9 5 5 9 9 5 5 5 7 7 7 2 2 8 8 2 2 6 6 3 3 10 10 3 3 11 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 6 6 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 6 6 6 6 8 8 8 8 6 6 6 6 8 8 8 4 5 6 8 6 8 6 10 6 10 8 11 8 11 13 14 15 13 14 15 1 5 1 5 7 12 7 12 1 4 1 4 4 12 4 -0.2268 179.5413 -113.3007 66.9966 114.6554 -65.0472 0.2853 -179.6358 -178.9016 1.1772 -0.3088 179.6912 178.8746 -1.1254 -43.0379 76.3417 -163.8342 137.7858 -102.8346 16.9894 -0.0389 -179.8088 179.6869 -0.0829 179.7509 -0.0648 0.0615 -179.7542 -179.8531 -0.0924 0.0696 179.8303 0.1349 179.9493 -179.865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 114.081 AuxInfo=1/0/N:9,7,8,5,3,4,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:18ONC3C3C3C3C3C3CHHHHHHHHH/rB:;;s2;s3;s1s4s5;s3;s4s7;s3;s5;s7;s8;s9;s9;s9;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.814155 0.000000 3.653402 4.201590 0.000000 2.399305 1.411970 2.789673 0.000000 2.377761 3.711582 1.394924 2.416090 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1.426523 1.409793 0.000000 4.204416 3.827191 1.420944 2.446254 2.449271 2.814518 0.000000 3.697602 2.558873 2.465344 1.408689 2.837598 2.446146 1.415432 0.000000 4.990225 5.817289 1.520134 4.366697 2.546463 3.840249 2.554813 3.858571 0.000000 2.679970 4.588148 2.192825 3.450886 1.095065 2.165490 3.450869 3.932444 2.770936 0.000000 5.300326 4.729237 2.179964 3.437307 3.440814 3.910464 1.095952 2.178690 2.756181 4.358002 0.000000 4.578820 2.825619 3.459059 2.171643 3.934426 3.441580 2.184863 1.096832 4.738238 5.029253 2.513782 0.000000 5.107581 6.295560 2.182277 4.888930 2.769475 4.137318 3.380359 4.579655 1.104909 2.639616 3.670580 5.515847 0.000000 5.328395 6.283969 2.178302 4.866040 2.980981 4.269195 3.177643 4.420131 1.107180 3.038215 3.347466 5.289167 1.779697 0.000000 5.865142 6.331078 2.180735 4.880248 3.452956 4.617704 2.674103 4.081747 1.103749 3.817371 2.429386 4.775280 1.787183 1.783100 0.000000 3.314170 1.025539 4.845732 2.106554 4.372247 3.106029 4.266642 2.960206 6.343815 5.222958 5.083751 3.013942 6.934400 6.683827 6.836503 0.000000 3.328177 1.025468 4.844872 2.106519 4.377356 3.114388 4.257897 2.949111 6.349259 5.230228 5.070640 2.994003 6.771059 6.941995 6.766390 1.698822 0.000000 1.014870 1.983992 4.343493 2.298514 3.218143 1.898222 4.521524 3.703522 5.725208 3.634131 5.594083 4.396827 5.936967 6.096422 6.512672 2.583332 2.595117 0.000000 3.1104479 1.2578207 0.9054400 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= 106 106 106 106 106 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 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 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 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 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= 13419 LenC2= 2549 LenP2D= 9380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 5.87D-04 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= 106 106 106 106 106 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -401.374104600215 -401.434660136398 -0.060555536183 -401.562525912358 -0.127865775960 -401.573544757298 -0.011018844940 -401.582622032954 -0.009077275656 -401.583228970877 -0.000606937923 -401.583235152495 -0.000006181617 -401.583239018190 -0.000003865696 -401.583221319723 0.000017698467 -401.583221237188 0.000000082535 -401.583221435139 -0.000000197951 -401.583221446203 -0.000000011064 -401.583221450666 -0.000000004464 -401.583221450738 -0.000000000071 -401.583221450747 -0.000000000009 -401.583221450748 -0.000000000002 -401.583221451 16 4.001725117423e+02 -1.794897694764e+03 5.639678620034e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18335850. IVT= 54874 IEndB= 54874 NGot= 939524096 MDV= 922143782 LenX= 922143782 LenY= 922131677 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. -9.03500278e-01 -6.37905911e-01 -5.99912636e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.009586606 0.033593280 0.002729920 0.004090755 0.000012990 -0.002058840 0.011125529 0.001715566 -0.002299966 -0.025252544 -0.019499544 0.001618507 -0.003720802 0.006255667 0.000529162 0.023022447 -0.005799740 -0.000201863 -0.001063557 -0.009546732 -0.000322833 0.006228657 -0.008855594 0.000389177 0.007748416 0.002453335 -0.002656359 -0.000348465 0.005394118 -0.000586969 0.005178161 -0.003522420 -0.000452500 -0.004430184 -0.005509350 0.000075307 0.002723729 0.006066833 -0.000725004 0.006721404 0.001702159 0.006217987 0.004409809 -0.004534959 -0.000549397 -0.007437165 -0.001198755 0.003054126 -0.002794043 -0.000983963 -0.000346281 -0.016615540 0.002257108 -0.004414174 0.033593280 0.008571723 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -401.598712405691 -401.598721474285 -0.000009068593 -401.598721086039 0.000000388245 -401.598721615834 -0.000000529794 -401.598721622594 -0.000000006760 -401.598721625044 -0.000000002450 -401.598721625128 -0.000000000085 -401.598721625145 -0.000000000017 -401.598721625155 -0.000000000010 -401.598721625 9 3.995783399770e+02 -1.781814047296e+03 5.578552552239e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18334781. IVT= 54874 IEndB= 54874 NGot= 939524096 MDV= 922143782 LenX= 922143782 LenY= 922131677 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.767057 -14.007778 -9.953665 -9.932940 -9.912979 -9.905598 -9.894125 -9.892737 -9.887839 -0.953823 -0.826064 -0.762264 -0.684064 -0.663211 -0.608731 -0.546108 -0.530522 -0.465878 -0.462447 -0.450043 -0.415502 -0.390301 -0.377163 -0.368843 -0.345258 -0.336094 -0.317686 -0.315970 -0.282785 -0.274617 -0.224041 -0.214096 -0.183933 -0.035278 -0.016634 0.045132 0.092885 0.096404 0.109891 0.111682 0.141680 0.144937 0.156564 0.163381 0.166960 0.179855 0.192917 0.204290 0.227848 0.244631 0.254162 0.273251 0.288127 0.294433 0.317242 0.341751 0.348822 0.369316 0.379794 0.386547 0.391489 0.408991 0.413398 0.420963 0.426948 0.440693 0.450933 0.466995 0.498889 0.510689 0.559399 0.574483 0.584521 0.594032 0.630661 0.665719 0.691950 0.732852 0.752588 0.765002 0.781378 0.896856 0.918159 0.930441 0.934907 0.956324 0.971973 0.990859 1.008115 1.029161 1.078358 1.095182 1.124798 1.180414 1.256056 1.293084 1.423868 1.460842 1.753698 22.284997 22.538287 22.583514 22.623792 22.659216 22.695490 22.786764 31.482621 41.551979 29.116637 22.049302 15.955495 15.956547 15.957115 15.955176 15.955434 15.954181 15.956149 2.516092 1.888334 1.546197 1.567580 1.708486 1.582544 1.453558 1.682547 1.415788 1.277121 1.512911 1.505213 1.347473 1.314403 0.943940 1.264097 1.333422 1.411991 1.653684 1.940023 1.420092 1.766416 1.208047 1.673175 1.389050 1.631353 1.363635 1.531807 1.379992 1.252371 1.430195 1.162312 1.447847 1.253906 1.505245 1.074950 1.230310 1.785268 1.287777 1.609325 1.500728 1.463911 1.175142 1.353202 1.296116 1.171258 1.526797 1.615183 1.931286 1.616693 2.185321 1.929255 1.705917 1.853163 1.943319 2.222315 1.565305 2.411206 2.117888 2.062749 1.569217 2.238505 1.841372 2.213638 2.414250 3.466486 1.990902 2.056624 2.686511 2.248493 2.600985 2.431817 3.146215 3.200448 2.711335 2.804998 3.106093 3.064711 2.806629 2.769564 2.917127 2.576730 2.645172 2.837760 2.588787 2.591204 2.662403 2.911994 3.555223 5.133478 57.410440 57.412594 57.408408 57.399757 57.383851 57.396701 57.382527 80.071575 105.845279 3.995783399770D+02 PT1048S Fri Jun 9 10:44:28 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C C C H H H H H H H H H -0.412923 -0.731276 0.536443 0.302342 -0.530825 0.166694 -0.440036 -0.379166 -0.815031 0.253705 0.233324 0.217812 0.221683 0.232327 0.220182 0.278159 0.313708 0.332878 0.00000 -9.90560 -9.89412 -9.89274 -9.88784 -0.95382 -0.82606 -0.76226 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13232 0.85942 0.94935 0.90020 1.01200 1.14896 1.29077 0.22668 0.38530 0.52153 1.15923 0.83123 0.82052 0.78738 0.94895 1.18715 0.96123 0.23976 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0.00000 -3.08717157e-01 -1.10599155e+00 7.94181645e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7847 -2.8111 0.2019 2.9256 -41.6075 -53.8977 -55.2125 7.3099 -0.2153 0.0341 8.6317 -3.6585 -4.9732 7.3099 -0.2153 0.0341 -25.3439 -21.0228 2.5700 4.1755 -15.0767 1.5836 -7.8627 -1.0532 0.8946 -0.6546 -1007.5356 -471.8234 -70.2551 26.5985 -4.3695 24.4858 8.9888 -2.0854 11.2332 -242.4348 -182.9146 -95.0909 4.0272 -3.1210 8.8542 0 -401.5987216 5.496E-9 8.75E-5 6.4174677,-2.7199968,-3.6974709,5.4347533,-0.1600683,0.0253464 C01 [X(C7H9N1O1)] -0.3087172 -1.1059915 0.0794182 @ -0.000241848 -0.000011405 -0.000000213 0.000199555 0.000127707 -0.000030198 0.000073480 0.000015205 -0.000003400 -0.000273547 0.000074473 -0.000014568 0.000004131 0.000039385 0.000028503 0.000130144 -0.000303228 0.000007762 -0.000095196 -0.000015678 -0.000022569 0.000205393 0.000023095 0.000024283 -0.000027404 0.000013639 -0.000020414 -0.000042460 0.000020396 -0.000000531 -0.000001348 -0.000011261 -0.000013530 -0.000009409 -0.000020510 -0.000002457 -0.000010260 0.000009490 -0.000004828 -0.000004448 0.000028109 0.000006173 0.000005281 0.000004719 0.000029304 -0.000015835 -0.000056266 0.000047882 -0.000029708 -0.000049589 -0.000036531 0.000133478 0.000111719 0.000005333 114.081 AuxInfo=1/0/N:9,7,8,5,3,4,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:18ONC3C3C3C3C3C3CHHHHHHHHH/rB:;;s2;s3;s1s4s5;s3;s4s7;s3;s5;s7;s8;s9;s9;s9;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000076082 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H9NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 114.081 0 1 AuxInfo=1/0/N:9,7,8,5,3,4,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:18ONC3C3C3C3C3C3CHHHHHHHHH/rB:;;s2;s3;s1s4s5;s3;s4s7;s3;s5;s7;s8;s9;s9;s9;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22056.inp" -scrdir="/scratch/" chk=000076082-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 000076082 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 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 0 2 0 0 0 0 0 0 0 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| 0.000309 0.000090 0.158120 0.040626 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.510014e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 422.7817508494 108 252 108 33 33 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 0 114.081 AuxInfo=1/0/N:9,7,8,5,3,4,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:18ONC3C3C3C3C3C3CHHHHHHHHH/rB:;;s2;s3;s1s4s5;s3;s4s7;s3;s5;s7;s8;s9;s9;s9;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.672455 0.000000 3.729906 4.297959 0.000000 2.409918 1.457375 2.846694 0.000000 2.443809 3.741758 1.417562 2.466559 0.000000 1.390489 2.422679 2.446838 1.426523 1.409793 0.000000 4.204415 3.827191 1.420944 2.446254 2.449270 2.814518 0.000000 3.697601 2.558873 2.465344 1.408688 2.837597 2.446145 1.415431 0.000000 4.990226 5.817290 1.520134 4.366697 2.546464 3.840250 2.554813 3.858571 0.000000 2.679970 4.588148 2.192824 3.450886 1.095065 2.165489 3.450869 3.932443 2.770936 0.000000 5.300326 4.729237 2.179965 3.437307 3.440814 3.910465 1.095952 2.178690 2.756182 4.358002 0.000000 4.578819 2.825619 3.459059 2.171642 3.934426 3.441580 2.184863 1.096832 4.738238 5.029252 2.513782 0.000000 5.107581 6.295561 2.182277 4.888930 2.769475 4.137318 3.380360 4.579656 1.104909 2.639616 3.670581 5.515847 0.000000 5.328396 6.283968 2.178302 4.866039 2.980981 4.269195 3.177642 4.420131 1.107180 3.038215 3.347466 5.289166 1.779697 0.000000 5.865143 6.331079 2.180736 4.880248 3.452957 4.617705 2.674104 4.081747 1.103748 3.817371 2.429387 4.775280 1.787183 1.783100 0.000000 3.314169 1.025539 4.845732 2.106554 4.372247 3.106029 4.266642 2.960206 6.343815 5.222958 5.083751 3.013942 6.934401 6.683827 6.836504 0.000000 3.328176 1.025468 4.844872 2.106518 4.377356 3.114387 4.257897 2.949110 6.349260 5.230228 5.070639 2.994002 6.771060 6.941995 6.766390 1.698821 0.000000 1.014870 1.983991 4.343492 2.298513 3.218143 1.898222 4.521523 3.703521 5.725209 3.634130 5.594082 4.396827 5.936968 6.096421 6.512672 2.583331 2.595116 0.000000 C7H9NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:9,7,8,5,3,4,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:18ONC3C3C3C3C3C3CHHHHHHHHH/rB:;;s2;s3;s1s4s5;s3;s4s7;s3;s5;s7;s8;s9;s9;s9;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;; 3.1104490 1.2578206 0.9054400 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= 13419 LenC2= 2549 LenP2D= 9380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 5.87D-04 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= 106 106 106 106 106 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -401.420356013072 -401.472177033030 -0.051821019958 -401.582625517080 -0.110448484051 -401.589719792991 -0.007094275911 -401.598133626633 -0.008413833643 -401.598640716876 -0.000507090243 -401.598648555540 -0.000007838664 -401.598653239127 -0.000004683587 -401.598720410177 -0.000067171049 -401.598720370946 0.000000039231 -401.598720496520 -0.000000125574 -401.598720506483 -0.000000009963 -401.598720510212 -0.000000003730 -401.598720510289 -0.000000000076 -401.598720510297 -0.000000000009 -401.598720510300 -0.000000000003 -401.598720510 16 3.995783363681e+02 -1.781814065617e+03 5.578552578890e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18334961. 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=18330852. 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= 4.34D-15 1.75D-09 XBig12= 2.19D+02 8.29D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.34D-15 1.75D-09 XBig12= 5.24D+01 1.09D+00. 54 vectors produced by pass 2 Test12= 4.34D-15 1.75D-09 XBig12= 2.03D-01 6.15D-02. 54 vectors produced by pass 3 Test12= 4.34D-15 1.75D-09 XBig12= 7.18D-05 1.32D-03. 33 vectors produced by pass 4 Test12= 4.34D-15 1.75D-09 XBig12= 7.24D-09 1.38D-05. 3 vectors produced by pass 5 Test12= 4.34D-15 1.75D-09 XBig12= 4.86D-13 7.94D-08. 1 vectors produced by pass 6 Test12= 4.34D-15 1.75D-09 XBig12= 3.22D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 253 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.038 0.608 91.958 -0.255 -0.086 44.223 208.531 -8.141 191.894 -0.329 -0.197 66.226 (Enter /mnt/data/applications/G09/g09/l716.exe) PT394.400S Fri Jun 9 10:46:17 2017 -18.76706 -14.00778 -9.95367 -9.93294 -9.91298 -9.90560 -9.89413 -9.89274 -9.88784 -0.95382 -0.82606 -0.76226 -0.68406 -0.66321 -0.60873 -0.54611 -0.53052 -0.46588 -0.46245 -0.45004 -0.41550 -0.39030 -0.37716 -0.36884 -0.34526 -0.33609 -0.31769 -0.31597 -0.28279 -0.27462 -0.22404 -0.21410 -0.18393 -0.03528 -0.01663 0.04513 0.09288 0.09640 0.10989 0.11168 0.14168 0.14494 0.15656 0.16338 0.16696 0.17985 0.19291 0.20429 0.22785 0.24463 0.25416 0.27325 0.28813 0.29441 0.31724 0.34176 0.34881 0.36932 0.37979 0.38655 0.39149 0.40898 0.41340 0.42096 0.42694 0.44070 0.45094 0.46700 0.49889 0.51069 0.55940 0.57448 0.58452 0.59403 0.63066 0.66573 0.69195 0.73285 0.75258 0.76501 0.78138 0.89686 0.91816 0.93044 0.93490 0.95632 0.97197 0.99086 1.00812 1.02915 1.07836 1.09518 1.12480 1.18041 1.25605 1.29308 1.42387 1.46085 1.75370 22.28500 22.53829 22.58351 22.62379 22.65921 22.69549 22.78676 31.48262 41.55198 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C C C H H H H H H H H H -0.426529 -0.720455 0.507510 0.078668 -0.494504 0.206872 -0.439961 -0.294044 -0.806953 0.251447 0.227811 0.232552 0.227625 0.234255 0.221798 0.307932 0.307609 0.378367 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N C C C C C C C -0.048162 -0.104914 0.507510 0.078668 -0.243056 0.206872 -0.212150 -0.061492 -0.123276 0.00000 3.11446247e-01 1.10775746e+00 2.61722090e-02 1.15037811e+02 6.08055798e-01 9.19580711e+01 -2.54596512e-01 -8.57970388e-02 4.42234498e+01 -15.7264 -9.5677 -0.0007 -0.0003 -0.0003 9.5136 11.6395 128.0421 155.5443 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 -11.3616 128.0355 155.5350 244.5362 285.5044 300.3791 317.7120 430.7035 437.4175 491.5665 576.3503 589.7006 708.0790 717.6079 728.9478 770.2808 799.9780 832.4257 876.7364 932.3172 936.9072 1000.4754 1045.6335 1115.5508 1141.3723 1149.3384 1187.1470 1255.6595 1268.5587 1305.9498 1379.8109 1396.3430 1454.0878 1471.0333 1474.5274 1500.8373 1582.4425 1632.2290 1634.5510 2976.6450 3057.1239 3085.5471 3120.5715 3144.4658 3152.1536 3179.6362 3451.5461 3563.9616 1.0291 1.7999 1.8794 2.7482 3.2752 3.4872 3.4577 4.4041 2.7704 4.6900 5.1883 3.7696 2.0449 3.2759 2.3672 4.4126 1.2499 1.0775 1.4071 3.1123 1.3326 1.4917 1.5514 2.0432 1.3002 1.9040 1.4135 1.8503 2.4532 2.1357 3.8328 1.2747 3.0150 1.1078 1.0967 3.1808 3.2822 5.4018 1.3461 1.0380 1.0960 1.0994 1.0874 1.0961 1.0930 1.0615 1.0447 1.0978 0.0001 0.0174 0.0268 0.0968 0.1573 0.1854 0.2056 0.4814 0.3123 0.6677 1.0154 0.7723 0.6041 0.9939 0.7411 1.5426 0.4713 0.4399 0.6372 1.5939 0.6892 0.8797 0.9994 1.4981 0.9980 1.4819 1.1737 1.7188 2.3260 2.1461 4.2994 1.4644 3.7559 1.4124 1.4050 4.2213 4.8426 8.4791 2.1189 5.4185 6.0352 6.1671 6.2387 6.3857 6.3984 6.3233 7.3328 8.2157 0.7332 14.8551 0.0425 4.1564 8.8111 4.5999 2.5057 5.4006 13.0025 10.8231 1.3212 5.2827 89.6982 0.4411 83.6292 3.3936 26.1623 164.4701 8.0940 31.9203 1.7536 7.5410 17.5799 7.1697 1.6439 12.3615 49.3111 60.2423 92.5960 27.3172 49.0785 5.1839 7.5354 21.4693 26.9304 85.2307 32.1987 29.8461 40.0598 34.6078 22.9320 20.7102 8.8800 25.9101 1.1041 158.4864 1.2012 12.1665 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.03 0.07 -0.38 0.44 -0.10 0.57 0.15 0.03 -0.15 -0.52 0.00 -0.02 0.02 0.00 0.02 0.02 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 -0.13 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.13 0.00 0.00 0.10 0.00 0.00 -0.13 0.00 0.00 -0.05 0.00 0.00 0.20 0.00 0.00 0.12 0.07 -0.02 -0.13 -0.11 0.03 -0.15 0.03 -0.01 -0.21 0.04 0.47 -0.38 -0.04 -0.46 -0.39 0.00 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