Gaussian 09 GINC-KIMIK2023 CBGUSER 000288313 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 94.05160000000001 0 1 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:3.3,7.1/rA:16O1NNNC3CCHHHHHHHHH/rB:;s2;;s1s2s4;s3;s4;s2;s3;s4;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11917.inp" -scrdir="/scratch/" chk=000288313.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000288313 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 14 14 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 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 2 2 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 (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 2 3 3 4 4 4 6 6 6 7 7 7 5 3 5 8 6 9 5 7 10 11 12 13 14 15 16 1.2257 1.4229 1.4505 1.036 1.4946 1.0382 1.3871 1.476 1.0163 1.1032 1.1037 1.0997 1.1095 1.1027 1.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 2 2 6 5 5 7 1 1 2 3 3 3 11 11 12 4 4 4 14 14 15 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 8 8 6 9 9 7 10 10 2 4 4 11 12 13 12 13 13 14 15 16 15 16 16 116.3488 116.7605 111.3072 113.376 106.4459 109.2181 119.6325 121.3452 117.731 117.4936 124.0836 118.3664 107.9819 109.8594 115.3356 106.8718 108.3028 108.1619 110.633 109.8176 111.4186 107.964 107.7425 109.1733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 8 3 3 8 8 2 2 2 9 9 9 7 7 10 10 5 5 5 10 10 10 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 3 3 3 3 5 5 5 5 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 6 9 6 9 1 4 1 4 11 12 13 11 12 13 1 2 1 2 14 15 16 14 15 16 -98.4487 141.4529 36.2917 -83.8067 157.9517 -24.6651 20.8548 -161.7621 178.4053 62.1953 -60.3313 -63.0853 -179.2954 58.178 9.401 -167.7961 176.128 -1.0691 -13.4345 -132.5121 106.3993 179.3641 60.2865 -60.802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 73 100 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 16 16 16 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= 1830 NPrTT= 9219 LenC2= 1787 LenP2D= 6616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 7.79D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00389 0.00479 0.00928 0.01010 0.01673 0.02358 0.02853 0.05292 0.06899 0.07116 0.07414 0.07585 0.13071 0.14366 0.15683 0.15801 0.16024 0.16044 0.16146 0.16165 0.16782 0.22363 0.22617 0.23369 0.25474 0.31502 0.32728 0.33285 0.33306 0.33329 0.33404 0.33683 0.34880 0.34957 0.41403 0.41970 0.43443 0.45260 0.45637 0.48952 0.89893 RFO step: Lambda=-3.24410214D-08. 1 2 3 0.00126127 0.00000168 0.00000000 0.00000158 0.00000077 0.00000077 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 2.40011 2.67693 2.67148 1.94033 2.80400 1.94465 2.61100 2.76047 1.93530 2.08754 2.08402 2.10354 2.08354 2.09136 2.09212 2.11732 2.11823 2.01242 2.00350 1.93824 1.97634 2.12622 2.02211 2.13465 2.10068 2.19148 1.99095 1.89630 1.90504 1.98238 1.89298 1.89491 1.89044 1.87894 1.94725 1.94928 1.89634 1.89433 1.89634 -1.87421 2.13918 0.97210 -1.29769 3.00911 -0.14540 0.14595 -3.00856 -3.14094 1.08105 -1.03021 -0.88995 -2.95115 1.22077 0.01843 -3.10945 3.13906 0.01117 -0.03383 -2.11295 2.04403 3.13009 1.05096 -1.07524 -0.00009 0.00001 0.00004 0.00002 -0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00006 -0.00001 0.00018 0.00002 -0.00024 -0.00002 0.00005 -0.00003 -0.00001 0.00003 0.00005 0.00003 -0.00003 0.00008 -0.00003 0.00005 -0.00004 0.00006 0.00014 0.00007 0.00011 -0.00001 -0.00005 0.00012 0.00006 0.00006 -0.00012 -0.00005 0.00039 -0.00001 -0.00012 -0.00011 -0.00012 -0.00001 0.00027 -0.00008 -0.00016 0.00002 -0.00005 -0.00054 -0.00089 -0.00025 -0.00060 -0.00015 -0.00030 -0.00040 -0.00055 0.00109 0.00104 0.00092 0.00143 0.00138 0.00125 -0.00151 -0.00135 0.00105 0.00121 0.00363 0.00367 0.00360 0.00091 0.00095 0.00088 -0.00006 0.00004 0.00000 0.00003 -0.00002 -0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00003 0.00002 0.00005 -0.00001 -0.00002 -0.00007 -0.00007 -0.00013 0.00000 -0.00002 -0.00006 0.00000 0.00007 -0.00006 -0.00002 0.00005 -0.00004 0.00008 -0.00016 0.00006 0.00001 0.00002 0.00000 0.00009 -0.00004 -0.00015 0.00001 0.00007 0.00003 0.00041 0.00051 -0.00071 -0.00060 -0.00043 -0.00054 0.00061 0.00050 -0.00014 -0.00010 -0.00002 -0.00022 -0.00018 -0.00010 -0.00041 -0.00030 0.00016 0.00027 0.00057 0.00053 0.00062 -0.00004 -0.00008 0.00002 -0.00012 0.00002 0.00018 0.00005 -0.00026 -0.00003 0.00002 -0.00005 -0.00001 0.00003 0.00003 0.00005 0.00002 0.00007 -0.00005 -0.00002 -0.00011 -0.00008 0.00014 0.00005 0.00005 -0.00001 0.00002 0.00005 0.00004 0.00011 -0.00015 0.00003 0.00023 0.00005 -0.00011 -0.00009 -0.00012 0.00008 0.00024 -0.00023 -0.00015 0.00009 -0.00002 -0.00012 -0.00037 -0.00096 -0.00121 -0.00058 -0.00084 0.00021 -0.00005 0.00096 0.00094 0.00090 0.00121 0.00120 0.00115 -0.00192 -0.00164 0.00121 0.00149 0.00420 0.00420 0.00423 0.00087 0.00087 0.00089 2.39999 2.67695 2.67166 1.94038 2.80375 1.94462 2.61101 2.76042 1.93529 2.08757 2.08405 2.10359 2.08356 2.09143 2.09207 2.11730 2.11812 2.01235 2.00364 1.93829 1.97639 2.12621 2.02213 2.13470 2.10072 2.19158 1.99080 1.89633 1.90527 1.98243 1.89287 1.89482 1.89032 1.87901 1.94748 1.94905 1.89619 1.89442 1.89631 -1.87434 2.13881 0.97114 -1.29890 3.00853 -0.14625 0.14616 -3.00861 -3.13998 1.08200 -1.02931 -0.88874 -2.94995 1.22193 0.01651 -3.11110 3.14027 0.01266 -0.02963 -2.10875 2.04826 3.13096 1.05183 -1.07434 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000016 0.004769 0.001261 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.753921e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 2 3 3 4 4 4 6 6 6 7 7 7 5 3 5 8 6 9 5 7 10 11 12 13 14 15 16 1.2701 1.4166 1.4137 1.0268 1.4838 1.0291 1.3817 1.4608 1.0241 1.1047 1.1028 1.1131 1.1026 1.1067 1.1071 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 3 3 5 2 2 6 5 5 7 1 1 2 3 3 3 11 11 12 4 4 4 14 14 15 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 8 8 6 9 9 7 10 10 2 4 4 11 12 13 12 13 13 14 15 16 15 16 16 121.3132 121.3654 115.3033 114.7919 111.053 113.2359 121.8237 115.8586 122.3064 120.3599 125.5623 114.0731 108.6501 109.1508 113.582 108.4598 108.5704 108.3143 107.6551 111.569 111.6853 108.6521 108.5374 108.6521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 8 8 3 3 8 8 2 2 2 9 9 9 7 7 10 10 5 5 5 10 10 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 3 3 3 3 5 5 5 5 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 6 9 6 9 1 4 1 4 11 12 13 11 12 13 1 2 1 2 14 15 16 14 15 -107.3845 122.5661 55.6973 -74.3521 172.4095 -8.331 8.3626 -172.3779 -179.9625 61.9398 -59.0268 -50.9905 -169.0882 69.9452 1.0559 -178.1586 179.8546 0.6401 -1.9382 -121.0632 117.1144 179.3408 60.2158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 94.05160000000001 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:3.3,7.1/rA:16O1NNNC3CCHHHHHHHHH/rB:;s2;;s1s2s4;s3;s4;s2;s3;s4;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 2.290817 0.000000 3.519812 1.422884 0.000000 2.309094 2.437194 2.792921 0.000000 1.225690 1.450519 2.441451 1.387102 0.000000 4.228866 2.438448 1.494612 3.741180 3.342105 0.000000 2.822745 3.788150 4.268876 1.476019 2.475336 5.146920 0.000000 2.424439 1.035980 2.103639 3.292282 2.066237 2.618048 4.537618 0.000000 4.240769 1.984633 1.038156 3.572042 3.205882 2.081615 5.024245 2.532773 0.000000 3.211797 2.636802 2.479872 1.016257 2.103191 3.496553 2.146482 3.617269 3.149189 0.000000 5.210717 3.362412 2.114019 4.349651 4.222386 1.103233 5.727387 3.663971 2.422771 3.876654 0.000000 3.939387 2.728276 2.138423 3.500447 3.182776 1.103716 4.751787 2.877769 2.993905 3.423829 1.772602 0.000000 4.578593 2.794307 2.202220 4.571823 3.892424 1.099668 5.973569 2.566779 2.498631 4.449475 1.785600 1.784405 0.000000 2.398486 4.014554 4.779156 2.136304 2.571655 5.567700 1.109507 4.559648 5.570946 3.038131 6.293250 5.085911 6.259691 0.000000 3.656669 4.508420 4.750448 2.120867 3.263413 5.418026 1.102667 5.258077 5.575220 2.520980 5.866480 4.881179 6.327183 1.789282 0.000000 3.486583 4.314202 4.784746 2.140922 3.127859 5.859314 1.102771 5.133266 5.376655 2.547976 6.382180 5.612978 6.694940 1.786849 1.797416 0.000000 4.7874890 1.5567147 1.3132008 -9.92684 -9.91742 -0.96549 -0.90145 -0.82650 -0.73504 -0.63150 -0.61469 -0.52566 -0.48778 -0.47593 -0.43576 -0.40055 -0.39070 -0.38215 -0.35718 -0.34831 -0.33911 -0.32766 -0.21838 -0.21324 -0.20087 -0.19570 0.01728 0.05016 0.07501 0.08768 0.09977 0.11439 0.12344 0.14996 0.15585 0.16153 0.16791 0.17948 0.18726 0.20546 0.23010 0.24523 0.25405 0.26480 0.29026 0.32816 0.32993 0.35291 0.38748 0.42058 0.45037 0.49896 0.52244 0.53949 0.56013 0.59776 0.61578 0.62863 0.66655 0.71236 0.79495 0.81005 0.84539 0.85718 0.88394 0.90155 0.93002 0.96957 1.03039 1.03561 1.05804 1.07769 1.08712 1.08970 1.11714 1.33042 1.38393 1.44093 1.66293 22.37967 22.53066 22.55057 31.42680 31.46719 31.47796 41.56262 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 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 -18.71450 -14.03316 -14.02852 -14.00933 -10.00776 -9.92684 -9.91742 -0.96549 -0.90145 -0.82650 -0.73504 -0.63150 -0.61469 -0.52566 -0.48778 -0.47593 -0.43576 -0.40055 -0.39070 -0.38215 -0.35718 -0.34831 -0.33911 -0.32766 -0.21838 -0.21324 -0.20087 -0.19570 0.01728 0.05016 0.07501 0.08768 0.09977 0.11439 0.12344 0.14996 0.15585 0.16153 0.16791 0.17948 0.18726 0.20546 0.23010 0.24523 0.25405 0.26480 0.29026 0.32816 0.32993 0.35291 0.38748 0.42058 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13242 0.85931 0.96745 0.82972 1.24373 1.11760 1.05916 0.42505 0.39566 0.24855 1.15937 0.83097 0.84163 0.73897 0.93073 1.13745 0.96672 0.16282 0.42690 0.16456 1.15953 0.83084 0.85167 0.78201 1.04893 0.97657 0.95676 0.28547 0.19810 0.22556 1.15912 0.83132 0.82303 0.67705 0.96080 1.14842 1.01087 0.14109 0.42063 0.19404 1.17450 0.81447 0.79710 0.14298 0.84488 0.79420 0.85744 0.08287 0.14414 0.09223 1.17429 0.81441 0.73594 0.68350 0.87558 0.87060 0.93399 0.16506 0.16011 0.22280 1.17425 0.81448 0.73157 0.69318 0.77061 0.94218 0.97183 0.07734 0.19947 0.23235 0.49236 0.21982 0.50319 0.21194 0.48953 0.18433 0.51102 0.25744 0.51077 0.23915 0.51537 0.27522 0.50104 0.22600 0.51357 0.26394 0.51347 0.26292 2.4048 -1.5128 -2.9860 4.1216 -32.3976 -45.5287 -48.0326 4.4868 3.8183 -3.8933 9.5887 -3.5424 -6.0463 4.4868 3.8183 -3.8933 9.5950 -74.5299 -51.0030 9.2511 -18.8454 -15.4456 11.4119 -29.3294 -17.2256 4.9710 -787.8747 -250.1077 -253.6772 12.5816 45.1217 12.0046 -60.5662 66.7446 -73.6566 -171.1153 -172.3730 -83.0703 -21.4351 24.1383 16.2527 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.05160000000001 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:3.3,7.1/rA:16O1NNNC3CCHHHHHHHHH/rB:;s2;;s1s2s4;s3;s4;s2;s3;s4;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 2.329512 0.000000 3.617934 1.416571 0.000000 2.358677 2.345426 2.719905 0.000000 1.270085 1.413686 2.467131 1.381680 0.000000 4.486122 2.443595 1.483815 3.696762 3.455098 0.000000 2.898174 3.722129 4.174093 1.460780 2.484246 5.067028 0.000000 2.504431 1.026780 2.138943 3.257626 2.072099 2.805967 4.539612 0.000000 4.258891 2.028051 1.029067 3.405417 3.159898 2.113173 4.829902 2.573385 0.000000 3.226558 2.433192 2.228490 1.024115 2.047476 3.181118 2.186724 3.448558 2.844119 0.000000 5.462721 3.369211 2.114327 4.331046 4.341467 1.104680 5.652887 3.813614 2.403132 3.603955 0.000000 4.298386 2.725873 2.119331 3.475381 3.351452 1.102818 4.683141 3.134216 2.997285 3.084273 1.791096 0.000000 4.800449 2.776775 2.182283 4.508418 3.964605 1.113145 5.896094 2.723753 2.593477 4.135988 1.800731 1.796328 0.000000 2.413290 3.925263 4.696304 2.080018 2.527034 5.583960 1.102563 4.554447 5.375924 3.026401 6.315855 5.168565 6.270524 0.000000 3.669721 4.372381 4.641167 2.132437 3.228715 5.272520 1.106699 5.197763 5.395135 2.599131 5.772613 4.701615 6.160637 1.794693 0.000000 3.640331 4.343185 4.684517 2.134178 3.207693 5.735689 1.107102 5.205618 5.159099 2.608358 6.208463 5.488381 6.611658 1.793730 1.798379 0.000000 4.5512648 1.5936412 1.2886805 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= 88 88 88 88 88 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 1830 NPrTT= 9219 LenC2= 1784 LenP2D= 6617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 7.22D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 88 88 88 88 88 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -358.544264079355 -358.461034728687 0.083229350668 -358.666908652921 -0.205873924234 -358.703537296506 -0.036628643585 -358.720208717557 -0.016671421051 -358.723547715072 -0.003338997515 -358.723738628253 -0.000190913181 -358.723749958030 -0.000011329777 -358.723752291678 -0.000002333648 -358.723752109340 0.000000182338 -358.723752371276 -0.000000261937 -358.723752389848 -0.000000018571 -358.723752393375 -0.000000003527 -358.723752393768 -0.000000000393 -358.723752393779 -0.000000000011 -358.723752393786 -0.000000000006 -358.723752394 16 3.571934497923e+02 -1.472437658002e+03 4.396920151128e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623702. IVT= 42870 IEndB= 42870 NGot= 939524096 MDV= 931811741 LenX= 931811741 LenY= 931803556 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.46133770e-01 -5.95167470e-01 -1.17477807e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 7 7 7 6 6 6 1 1 1 1 1 1 1 1 1 -0.024151766 0.014709626 0.055311839 -0.017922323 -0.015453335 0.003114450 0.018341388 0.006870373 -0.008139487 -0.005831829 0.004728604 0.003768078 0.027711740 -0.002898747 -0.041782178 -0.008313781 -0.010073074 -0.007526439 0.002715789 -0.002768421 0.003975172 -0.004392585 0.001919899 -0.000713806 -0.003889382 -0.005968486 -0.002949135 0.008693909 0.001287070 -0.001033394 0.001402737 0.000030489 -0.001075663 -0.001845999 0.001372525 0.000017923 0.004675807 0.006246505 0.004785451 0.006012054 0.000224164 -0.004504044 -0.001555222 -0.001583785 -0.000923663 -0.001650535 0.001356594 -0.002325105 0.055311839 0.012954303 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -358.732922713746 -358.732943891493 -0.000021177747 -358.732943899859 -0.000000008366 -358.732943918877 -0.000000019018 -358.732943922543 -0.000000003666 -358.732943922828 -0.000000000285 -358.732943922849 -0.000000000021 -358.732943922853 -0.000000000004 -358.732943923 8 3.570743911715e+02 -1.471728892857e+03 4.394170891050e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623702. IVT= 42870 IEndB= 42870 NGot= 939524096 MDV= 931811741 LenX= 931811741 LenY= 931803556 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= 3916 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 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 -18.709265 -14.039082 -14.032304 -14.003724 -10.006305 -9.931875 -9.914402 -0.945838 -0.895494 -0.823979 -0.744579 -0.634462 -0.617334 -0.522044 -0.497033 -0.489010 -0.437956 -0.400454 -0.387247 -0.384680 -0.362499 -0.345551 -0.334098 -0.322541 -0.217933 -0.206694 -0.194640 -0.193518 0.026320 0.045660 0.073230 0.090877 0.102454 0.114861 0.125647 0.149749 0.156230 0.159273 0.169523 0.177397 0.188817 0.208543 0.236803 0.248844 0.252305 0.256775 0.292006 0.324053 0.326891 0.356305 0.392466 0.413994 0.461438 0.495416 0.524093 0.525295 0.565890 0.593142 0.599988 0.634976 0.671603 0.737712 0.792713 0.805192 0.850899 0.864694 0.891876 0.910263 0.936088 0.965053 1.005610 1.043782 1.066378 1.076347 1.090336 1.099249 1.117722 1.315225 1.382821 1.393761 1.673054 22.366481 22.522130 22.553383 31.417251 31.462549 31.478223 41.568190 29.118436 22.051051 22.047688 22.046748 15.960907 15.958387 15.958671 2.190418 2.229682 2.099329 1.947713 1.560784 1.547523 1.691149 1.495140 1.420711 1.439672 1.541692 1.111459 1.106652 1.182566 1.517364 1.371860 1.955831 1.805307 1.998788 1.910253 2.271415 2.310378 1.409416 1.761610 1.266626 1.315438 1.597186 1.349099 1.406322 1.062089 1.037283 1.186352 1.335639 1.022180 1.710187 1.401736 1.337276 1.602453 1.465652 1.932435 2.094915 1.852799 2.144860 2.385978 1.840057 2.332788 2.276052 3.278801 2.156548 2.417698 2.640970 2.139228 2.041283 2.145170 2.442305 2.714176 2.736236 2.772142 2.957280 2.957150 2.949572 2.955803 2.628985 2.739538 2.584334 2.579398 2.645641 2.564352 2.624630 2.567164 3.555959 3.777587 3.564408 5.129339 57.398203 57.392736 57.392717 80.090700 80.052119 80.076771 105.846504 3.570743911715D+02 PT467.200S 2018-04-14T16:25:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N N N C C C H H H H H H H H H -0.278644 -0.360111 -0.315436 -0.366373 0.255196 -0.636292 -0.607259 0.287816 0.284866 0.326139 0.231543 0.250079 0.209410 0.272966 0.222491 0.223610 0.00000 -9.93187 -9.91440 -0.94584 -0.89549 -0.82398 -0.74458 -0.63446 -0.61733 -0.52204 -0.49703 -0.48901 -0.43796 -0.40045 -0.38725 -0.38468 -0.36250 -0.34555 -0.33410 -0.32254 -0.21793 -0.20669 -0.19464 -0.19352 0.02632 0.04566 0.07323 0.09088 0.10245 0.11486 0.12565 0.14975 0.15623 0.15927 0.16952 0.17740 0.18882 0.20854 0.23680 0.24884 0.25231 0.25677 0.29201 0.32405 0.32689 0.35631 0.39247 0.41399 0.46144 0.49542 0.52409 0.52530 0.56589 0.59314 0.59999 0.63498 0.67160 0.73771 0.79271 0.80519 0.85090 0.86469 0.89188 0.91026 0.93609 0.96505 1.00561 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-0.10099 -0.27663 -0.81004 -1.44814 -0.42273 -0.32748 0.08958 0.21900 1.63750 0.76157 0.49703 0.10105 0.93489 0.12023 0.25517 0.06830 0.02011 -0.03142 -0.03860 -0.17015 -0.00186 -0.00221 0.02451 0.00200 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 N 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 N 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13251 0.85924 0.97011 0.84937 1.22731 1.11483 1.04315 0.43191 0.40359 0.28771 1.15917 0.83125 0.82361 0.69999 0.95018 1.16213 0.97799 0.17248 0.41974 0.18290 1.15937 0.83108 0.83658 0.75086 1.08715 0.99259 0.93940 0.31085 0.20785 0.21484 1.15909 0.83134 0.82135 0.67204 0.97152 1.12839 1.03034 0.13016 0.39266 0.23441 1.17453 0.81455 0.79653 0.11749 0.83935 0.79877 0.84724 0.08613 0.14823 0.09451 1.17431 0.81443 0.73676 0.67748 0.87065 0.85888 0.94172 0.15977 0.15006 0.21190 1.17424 0.81449 0.73158 0.69024 0.77758 0.94083 0.97205 0.07997 0.19824 0.22353 0.49000 0.20595 0.50168 0.20553 0.48323 0.18362 0.51063 0.26697 0.51134 0.24091 0.51087 0.28183 0.50382 0.22434 0.51236 0.26963 0.51213 0.26808 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N N N C C C H H H H H H H H H -0.319731 -0.379438 -0.330583 -0.371301 0.282680 -0.595962 -0.602745 0.304047 0.292794 0.333147 0.222394 0.247753 0.207304 0.271839 0.218012 0.219788 0.00000 1.23088219e+00 -6.43044923e-01 -1.37738675e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1286 -1.6345 -3.5010 4.9715 -34.5358 -45.0401 -48.7204 5.9711 3.8855 -4.9582 8.2296 -2.2746 -5.9550 5.9711 3.8855 -4.9582 12.7519 -75.7174 -57.7486 13.8164 -21.6982 -18.5819 15.5995 -32.2203 -21.2477 7.2929 -782.7948 -263.1158 -272.8360 25.7122 56.0411 34.2019 -82.9703 76.6066 -95.4752 -175.7029 -174.2647 -94.4484 -27.8819 31.2862 25.3134 0 -358.7329439 5.897E-9 3.517E-5 6.118512,-1.691145,-4.427367,4.4393527,2.8887893,-3.6863062 C01 [X(C3H9N3O1)] 1.2308822 -0.6430449 -1.3773868 @ 0.000035257 -0.000022450 -0.000077052 0.000023245 0.000015113 -0.000058772 0.000042400 -0.000040052 0.000023419 0.000008405 0.000058598 -0.000065251 -0.000087573 0.000016179 0.000133915 -0.000056246 0.000056162 -0.000020380 0.000020099 -0.000014026 0.000009740 0.000004245 0.000003161 0.000018046 -0.000003973 -0.000010974 -0.000006183 -0.000008335 -0.000026339 0.000015466 0.000007015 -0.000008867 0.000002136 0.000011481 -0.000010963 0.000006367 0.000008705 -0.000001545 0.000010964 -0.000007103 -0.000001281 0.000001620 -0.000005779 -0.000008161 0.000007841 0.000008156 -0.000004555 -0.000001875 94.05160000000001 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:3.3,7.1/rA:16O1NNNC3CCHHHHHHHHH/rB:;s2;;s1s2s4;s3;s4;s2;s3;s4;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000288313 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C3H9N3O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 94.05160000000001 0 1 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:3.3,7.1/rA:16O1NNNC3CCHHHHHHHHH/rB:;s2;;s1s2s4;s3;s4;s2;s3;s4;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12513.inp" -scrdir="/scratch/" chk=000288313-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 000288313 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 14 14 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 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 2 2 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 (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| 0.000118 0.000042 0.028361 0.008863 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.350473e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 316.5044882844 88 204 88 28 28 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.05160000000001 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:3.3,7.1/rA:16O1NNNC3CCHHHHHHHHH/rB:;s2;;s1s2s4;s3;s4;s2;s3;s4;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 2.329512 0.000000 3.617934 1.416571 0.000000 2.358677 2.345426 2.719905 0.000000 1.270085 1.413686 2.467131 1.381679 0.000000 4.486122 2.443595 1.483814 3.696761 3.455098 0.000000 2.898174 3.722128 4.174092 1.460780 2.484245 5.067027 0.000000 2.504432 1.026781 2.138943 3.257626 2.072099 2.805967 4.539612 0.000000 4.258890 2.028051 1.029067 3.405417 3.159898 2.113172 4.829902 2.573385 0.000000 3.226557 2.433191 2.228489 1.024115 2.047476 3.181117 2.186724 3.448558 2.844119 0.000000 5.462721 3.369211 2.114327 4.331046 4.341468 1.104679 5.652887 3.813614 2.403133 3.603955 0.000000 4.298386 2.725873 2.119330 3.475381 3.351452 1.102818 4.683141 3.134215 2.997284 3.084272 1.791096 0.000000 4.800449 2.776775 2.182283 4.508418 3.964605 1.113146 5.896094 2.723753 2.593478 4.135988 1.800731 1.796328 0.000000 2.413290 3.925263 4.696304 2.080018 2.527034 5.583960 1.102563 4.554448 5.375925 3.026402 6.315856 5.168566 6.270524 0.000000 3.669721 4.372381 4.641166 2.132437 3.228715 5.272519 1.106699 5.197763 5.395135 2.599131 5.772613 4.701615 6.160637 1.794694 0.000000 3.640331 4.343186 4.684518 2.134179 3.207693 5.735689 1.107103 5.205619 5.159099 2.608359 6.208464 5.488382 6.611659 1.793730 1.798380 0.000000 C3H9N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.05160000000001 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:3.3,7.1/rA:16O1NNNC3CCHHHHHHHHH/rB:;s2;;s1s2s4;s3;s4;s2;s3;s4;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; 4.5512659 1.5936414 1.2886807 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= 1830 NPrTT= 9219 LenC2= 1784 LenP2D= 6617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 7.22D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 88 88 88 88 88 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -358.550249186673 -358.420818488000 0.129430698673 -358.665814549109 -0.244996061109 -358.722045551797 -0.056231002688 -358.729432331929 -0.007386780132 -358.732760135315 -0.003327803386 -358.732888374105 -0.000128238790 -358.732898290514 -0.000009916409 -358.732898751442 -0.000000460928 -358.732941385110 -0.000042633668 -358.732941404225 -0.000000019115 -358.732941438333 -0.000000034108 -358.732941473576 -0.000000035243 -358.732941474067 -0.000000000492 -358.732941474155 -0.000000000088 -358.732941474162 -0.000000000007 -358.732941474 16 3.570744027719e+02 -1.471728946089e+03 4.394171135581e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8623850. IVT= 43018 IEndB= 43018 NGot= 939524096 MDV= 931811593 LenX= 931811593 LenY= 931803408 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= 3916 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=8615647. 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.29D-15 1.96D-09 XBig12= 7.73D+01 5.96D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.29D-15 1.96D-09 XBig12= 1.96D+01 1.26D+00. 48 vectors produced by pass 2 Test12= 3.29D-15 1.96D-09 XBig12= 6.91D-02 3.89D-02. 48 vectors produced by pass 3 Test12= 3.29D-15 1.96D-09 XBig12= 1.33D-05 6.48D-04. 22 vectors produced by pass 4 Test12= 3.29D-15 1.96D-09 XBig12= 7.92D-10 5.22D-06. 3 vectors produced by pass 5 Test12= 3.29D-15 1.96D-09 XBig12= 5.65D-14 3.37D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 217 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 59.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 73.762 -0.129 61.426 -2.591 2.553 42.248 105.222 -9.207 110.907 -9.624 10.007 64.307 (Enter /mnt/data/applications/G09/g09/l716.exe) PT235.300S 2018-04-14T16:27:02.000+02:00 -18.70926 -14.03908 -14.03231 -14.00372 -10.00630 -9.93188 -9.91440 -0.94584 -0.89550 -0.82398 -0.74458 -0.63446 -0.61733 -0.52205 -0.49704 -0.48901 -0.43796 -0.40045 -0.38725 -0.38468 -0.36250 -0.34555 -0.33410 -0.32254 -0.21793 -0.20670 -0.19464 -0.19352 0.02632 0.04566 0.07323 0.09088 0.10246 0.11486 0.12565 0.14975 0.15622 0.15927 0.16951 0.17739 0.18878 0.20854 0.23679 0.24885 0.25231 0.25678 0.29201 0.32407 0.32688 0.35631 0.39247 0.41401 0.46146 0.49544 0.52411 0.52532 0.56590 0.59314 0.59997 0.63499 0.67161 0.73770 0.79269 0.80518 0.85090 0.86469 0.89188 0.91026 0.93609 0.96505 1.00561 1.04378 1.06637 1.07635 1.09034 1.09924 1.11773 1.31523 1.38282 1.39377 1.67308 22.36648 22.52213 22.55338 31.41725 31.46255 31.47823 41.56819 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N N N C C C H H H H H H H H H -0.319754 -0.379512 -0.330544 -0.371239 0.282736 -0.595975 -0.602793 0.304058 0.292789 0.333138 0.222394 0.247748 0.207305 0.271845 0.218022 0.219782 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O N N N C C C -0.319754 -0.075454 -0.037755 -0.038100 0.282736 0.081471 0.106856 0.00000 1.50790229e+00 -1.20778265e+00 -3.05292816e-01 7.37617363e+01 -1.29183135e-01 6.14259547e+01 -2.59125376e+00 2.55256329e+00 4.22483783e+01 -8.0118 -0.0008 -0.0005 0.0009 8.8260 10.5332 75.8326 110.9623 123.6639 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 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 75.8037 110.9416 123.6567 163.5787 187.9562 242.4386 338.1433 401.2824 495.6667 530.0741 640.4849 668.7982 703.1203 776.8162 852.8874 972.3437 1105.0204 1120.2946 1127.6134 1142.6391 1150.1090 1188.4778 1262.7526 1384.1626 1422.6496 1428.9065 1456.1731 1463.3782 1477.0380 1487.0943 1493.7036 1532.0201 1658.9935 2926.3029 2967.0228 3039.8838 3044.6165 3097.9600 3099.0635 3428.7962 3463.0502 3507.7089 2.9906 1.4516 2.0621 3.3527 1.2267 2.3029 3.8909 3.1006 1.3700 2.7466 2.3591 1.3391 7.7466 1.6459 3.0800 2.0790 1.3551 3.3338 1.2938 1.7382 2.6084 1.9763 2.3468 1.3433 1.1796 1.1567 1.2153 1.0970 1.1611 1.0466 1.0655 1.8626 5.5286 1.0481 1.0355 1.1021 1.0841 1.1016 1.0974 1.0763 1.0769 1.0764 0.0101 0.0105 0.0186 0.0529 0.0255 0.0797 0.2621 0.2942 0.1983 0.4547 0.5702 0.3529 2.2564 0.5852 1.3200 1.1581 0.9749 2.4652 0.9693 1.3371 2.0329 1.6447 2.2048 1.5163 1.4067 1.3915 1.5183 1.3841 1.4924 1.3636 1.4006 2.5758 8.9651 5.2878 5.3709 6.0006 5.9206 6.2291 6.2096 7.4555 7.6089 7.8035 2.9693 0.7340 0.6617 4.3538 1.0377 4.7084 27.7666 5.8778 136.1440 52.7536 13.6454 71.0382 34.4360 122.0981 3.5485 3.8577 3.6470 18.5689 0.0646 16.5231 22.9027 17.8652 67.9040 25.9140 24.5161 19.2902 69.6320 10.4250 56.7933 14.8768 5.4999 273.0851 271.3003 98.7738 91.0087 48.7387 35.7777 24.6473 4.7883 0.9380 7.2328 48.8689 8 7 7 7 6 6 6 1 1 1 1 1 1 1 1 1 -0.04 0.02 -0.08 0.00 -0.06 0.19 -0.01 -0.05 0.07 -0.06 -0.01 0.06 -0.03 -0.02 0.05 0.24 0.06 -0.13 -0.10 0.05 -0.10 -0.01 -0.03 0.03 -0.19 -0.07 -0.02 -0.05 -0.05 0.19 0.21 0.07 -0.21 0.46 0.11 0.01 0.26 0.10 -0.35 -0.13 0.10 -0.32 -0.25 0.16 -0.01 0.04 -0.07 -0.12 0.04 -0.02 0.05 -0.01 -0.04 -0.07 0.01 -0.05 0.02 -0.03 -0.02 -0.01 0.00 -0.03 0.00 0.04 0.11 0.03 -0.06 0.04 -0.03 0.00 -0.05 -0.06 0.01 -0.11 0.01 -0.07 -0.04 -0.05 0.08 0.12 0.11 0.07 0.19 0.07 0.00 0.17 -0.08 0.09 -0.03 0.46 -0.03 -0.34 -0.37 -0.23 0.53 -0.16 0.07 -0.04 0.14 -0.01 -0.04 -0.09 0.01 -0.05 0.01 -0.06 0.00 -0.12 0.01 -0.03 0.00 0.02 0.12 0.05 -0.05 0.04 -0.01 0.01 -0.06 -0.01 0.03 -0.10 0.02 -0.09 -0.03 -0.13 0.09 0.14 0.15 0.03 0.18 0.07 -0.05 0.19 -0.04 -0.11 0.15 -0.47 -0.09 0.42 0.34 0.05 -0.42 0.16 0.03 0.00 0.06 -0.02 0.02 -0.15 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