Gaussian 09 GINC-KIMIK2030 CBGUSER 000051152 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.07580000000002 0 1 AuxInfo=1/0/N:7,8,11,9,6,10,5,4,3,2,1/E:(1,2)/CRV:6.3,7.2,9.1,10.1/rA:23OO1O1NN2CCCCC3CHHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s6;s1s4;s1s3;s10;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9399.inp" -scrdir="/scratch/" chk=000051152.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 000051152 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 4 4 4 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 9 10 5 10 5 6 9 7 8 12 13 14 15 16 17 18 19 20 11 21 22 23 1.4432 1.3629 1.2369 1.2235 1.3167 1.4653 1.4773 1.526 1.5254 1.0973 1.0971 1.0956 1.0945 1.0964 1.0966 1.096 1.0991 1.0977 1.4985 1.0929 1.0929 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 9 5 5 6 2 4 4 4 7 7 8 6 6 6 13 13 14 6 6 6 16 16 17 1 1 1 4 4 19 1 1 3 10 10 10 21 21 22 1 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 6 9 9 4 7 8 12 8 12 12 13 14 15 14 15 15 16 17 18 17 18 18 4 19 20 19 20 20 3 11 11 21 22 23 22 23 23 116.0185 112.2941 114.9257 110.3315 111.3891 110.2859 109.4426 109.8792 111.0526 109.0947 107.0264 109.6048 113.3199 112.587 106.5266 105.759 108.5993 111.4722 109.7337 113.3597 106.8311 108.5719 106.5548 113.4139 105.8285 109.9862 107.9294 112.666 106.5252 126.4157 109.5035 124.0806 109.8366 109.831 109.3668 110.6524 108.5842 108.5359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 10 10 10 9 9 6 9 5 5 5 9 9 9 5 5 5 6 6 6 4 4 4 8 8 8 12 12 12 4 4 4 7 7 7 12 12 12 1 1 1 3 3 3 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 9 9 9 10 10 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 4 19 20 3 11 2 2 7 8 12 7 8 12 1 19 20 1 19 20 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 21 22 23 21 22 23 177.1642 -64.7069 49.9829 0.0012 179.8929 142.8011 -89.9962 70.4869 -51.9667 -169.2139 -59.1319 178.4145 61.1673 173.8197 56.9146 -60.4145 -57.9868 -174.8919 67.779 -172.1464 -53.3061 70.4392 -50.644 68.1963 -168.0585 67.0838 -174.0759 -50.3306 -53.1664 -171.3085 69.7008 -175.1611 66.6968 -52.2939 65.8611 -52.281 -171.2717 -61.4034 60.5128 179.5235 118.4913 -119.5925 -0.5817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 138 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3869 LenP2D= 13423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.00D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00279 0.00402 0.00459 0.00604 0.00772 0.01100 0.02449 0.03374 0.04207 0.04588 0.04930 0.05479 0.05596 0.05659 0.05798 0.05846 0.06978 0.07333 0.07488 0.07686 0.10110 0.13727 0.15405 0.15685 0.15943 0.15985 0.16046 0.16093 0.16129 0.16510 0.16572 0.17453 0.17732 0.18900 0.22797 0.23835 0.25010 0.25819 0.27326 0.29424 0.30331 0.32700 0.33306 0.33742 0.34023 0.34028 0.34077 0.34116 0.34158 0.34231 0.34289 0.34395 0.34484 0.34498 0.34756 0.38217 0.39551 0.44919 0.50872 0.58835 0.85241 0.92325 RFO step: Lambda=-4.84210930D-08. 1 2 3 0.00234065 0.00000240 0.00000000 0.00000161 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2.83521 2.65376 2.42335 2.36711 2.64161 2.83885 2.74581 2.92177 2.91553 2.08694 2.08751 2.08668 2.08888 2.08616 2.08710 2.08286 2.07921 2.08166 2.85497 2.08754 2.08325 2.07747 2.03306 2.01705 2.12200 2.13805 2.00533 1.92300 1.93769 1.82581 1.95784 1.91506 1.89965 1.91908 1.92528 1.94618 1.89422 1.88484 1.89296 1.93639 1.90822 1.93741 1.89025 1.89230 1.89827 1.96960 1.79605 1.89916 1.90411 1.91259 1.98131 2.14716 1.92435 2.21159 1.91470 1.92627 1.91629 1.87217 1.90672 1.92713 1.50657 -2.72693 -0.62025 -0.03251 3.09627 -3.08609 -0.06009 1.32880 -0.85100 -2.89724 -1.69602 2.40737 0.36113 1.57286 -0.41206 -2.59109 -1.69242 2.60585 0.42682 3.07927 -1.11538 0.98913 -1.03569 1.05284 -3.12584 1.07803 -3.11662 -1.01212 -0.97218 -3.05583 1.13314 -3.13221 1.06732 -1.02690 1.02841 -1.05524 3.13373 -1.22022 0.83905 2.96737 1.90797 -2.31595 -0.18762 -0.00003 0.00000 -0.00006 -0.00001 0.00003 -0.00005 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00004 0.00003 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00002 0.00000 0.00004 0.00000 0.00000 0.00001 0.00003 0.00005 -0.00006 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00010 -0.00001 -0.00006 -0.00002 0.00002 0.00003 0.00000 -0.00006 -0.00006 0.00008 -0.00005 0.00009 0.00005 -0.00004 -0.00004 -0.00002 0.00003 -0.00010 0.00008 0.00001 -0.00002 0.00001 -0.00001 0.00004 -0.00001 0.00004 0.00002 -0.00007 -0.00002 0.00002 0.00000 -0.00006 0.00005 0.00001 0.00004 -0.00007 0.00002 0.00042 0.00048 0.00041 -0.00034 -0.00033 -0.00013 0.00004 0.00192 0.00196 0.00186 0.00174 0.00178 0.00168 -0.00016 -0.00023 -0.00017 0.00003 -0.00004 0.00002 -0.00016 -0.00018 -0.00011 -0.00016 -0.00018 -0.00011 -0.00014 -0.00016 -0.00009 0.00029 0.00033 0.00033 0.00029 0.00033 0.00033 0.00035 0.00038 0.00039 -0.00109 -0.00105 -0.00098 -0.00108 -0.00103 -0.00097 -0.00024 -0.00004 -0.00006 0.00002 0.00008 -0.00011 0.00010 0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00002 0.00004 -0.00001 0.00016 0.00019 0.00000 -0.00022 -0.00001 -0.00002 0.00012 0.00001 -0.00008 -0.00006 0.00003 0.00001 -0.00009 0.00000 0.00006 -0.00003 0.00006 0.00008 -0.00003 0.00009 0.00004 -0.00012 -0.00006 -0.00001 0.00009 0.00009 -0.00007 -0.00010 0.00001 0.00000 0.00002 -0.00002 0.00015 -0.00011 -0.00003 -0.00008 0.00016 -0.00009 -0.00016 -0.00019 -0.00009 0.00047 0.00062 0.00038 0.00007 0.00073 0.00076 0.00066 0.00103 0.00106 0.00096 0.00032 0.00026 0.00036 0.00001 -0.00005 0.00005 0.00010 0.00012 0.00014 0.00019 0.00021 0.00022 0.00014 0.00016 0.00017 0.00054 0.00046 0.00050 0.00054 0.00046 0.00049 0.00064 0.00056 0.00060 0.00240 0.00233 0.00213 0.00256 0.00249 0.00229 -0.00025 -0.00004 -0.00002 0.00001 0.00008 -0.00010 0.00012 0.00009 -0.00004 0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00012 0.00028 -0.00001 -0.00028 -0.00003 -0.00001 0.00015 0.00001 -0.00014 -0.00011 0.00011 -0.00004 0.00000 0.00005 0.00002 -0.00007 0.00004 0.00011 -0.00013 0.00016 0.00004 -0.00015 -0.00005 -0.00002 0.00013 0.00008 -0.00003 -0.00008 -0.00007 -0.00002 0.00004 -0.00002 0.00009 -0.00006 -0.00002 -0.00004 0.00009 -0.00006 0.00026 0.00029 0.00032 0.00013 0.00030 0.00026 0.00011 0.00264 0.00272 0.00251 0.00277 0.00285 0.00264 0.00016 0.00003 0.00019 0.00004 -0.00009 0.00007 -0.00006 -0.00006 0.00002 0.00003 0.00003 0.00011 0.00000 0.00000 0.00008 0.00083 0.00079 0.00083 0.00083 0.00079 0.00083 0.00098 0.00095 0.00099 0.00131 0.00128 0.00115 0.00148 0.00145 0.00132 2.83496 2.65372 2.42332 2.36712 2.64169 2.83875 2.74593 2.92186 2.91549 2.08698 2.08750 2.08668 2.08889 2.08615 2.08709 2.08287 2.07921 2.08168 2.85496 2.08752 2.08327 2.07746 2.03319 2.01733 2.12199 2.13776 2.00529 1.92300 1.93784 1.82581 1.95770 1.91495 1.89976 1.91904 1.92528 1.94623 1.89424 1.88477 1.89300 1.93650 1.90809 1.93757 1.89029 1.89216 1.89822 1.96958 1.79618 1.89925 1.90408 1.91251 1.98124 2.14714 1.92439 2.21158 1.91479 1.92620 1.91627 1.87214 1.90681 1.92706 1.50683 -2.72664 -0.61993 -0.03238 3.09657 -3.08583 -0.05998 1.33145 -0.84828 -2.89472 -1.69325 2.41021 0.36376 1.57301 -0.41203 -2.59090 -1.69238 2.60576 0.42689 3.07921 -1.11544 0.98915 -1.03566 1.05287 -3.12573 1.07803 -3.11663 -1.01204 -0.97135 -3.05504 1.13397 -3.13139 1.06811 -1.02607 1.02939 -1.05430 3.13471 -1.21891 0.84033 2.96852 1.90945 -2.31449 -0.18630 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000014 0.009497 0.002341 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.075359e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 4 4 4 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 9 10 5 10 5 6 9 7 8 12 13 14 15 16 17 18 19 20 11 21 22 23 1.5003 1.4043 1.2824 1.2526 1.3979 1.5023 1.453 1.5461 1.5428 1.1044 1.1047 1.1042 1.1054 1.1039 1.1044 1.1022 1.1003 1.1016 1.5108 1.1047 1.1024 1.0993 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 9 5 5 6 2 4 4 4 7 7 8 6 6 6 13 13 14 6 6 6 16 16 17 1 1 1 4 4 19 1 1 3 10 10 10 21 21 22 1 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 6 9 9 4 7 8 12 8 12 12 13 14 15 14 15 15 16 17 18 17 18 18 4 19 20 19 20 20 3 11 11 21 22 23 22 23 23 116.486 115.5683 121.5816 122.501 114.8967 110.18 111.0216 104.6109 112.1758 109.7248 108.8422 109.9552 110.3105 111.5077 108.5307 107.9936 108.4587 110.947 109.333 111.0052 108.3032 108.4211 108.7626 112.8496 102.9061 108.814 109.0974 109.5834 113.5204 123.0233 110.2571 126.7149 109.704 110.3669 109.7954 107.2677 109.2472 110.4162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 10 10 10 9 9 6 9 5 5 5 9 9 9 5 5 5 6 6 6 4 4 4 8 8 8 12 12 12 4 4 4 7 7 7 12 12 12 1 1 1 3 3 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 9 9 9 10 10 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 4 19 20 3 11 2 2 7 8 12 7 8 12 1 19 20 1 19 20 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 21 22 23 21 22 86.3201 -156.2416 -35.538 -1.8628 177.4032 -176.8197 -3.4429 76.1348 -48.7585 -165.9994 -97.1748 137.9319 20.691 90.1181 -23.6092 -148.4587 -96.9683 149.3043 24.4549 176.4294 -63.9066 56.6728 -59.3406 60.3234 -179.0973 61.7666 -178.5694 -57.9901 -55.7018 -175.0862 64.924 -179.4626 61.1529 -58.8368 58.9235 -60.4609 179.5493 -69.9135 48.0738 170.0177 109.3188 -132.6939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07580000000002 AuxInfo=1/0/N:7,8,11,9,6,10,5,4,3,2,1/E:(1,2)/CRV:6.3,7.2,9.1,10.1/rA:23OO1O1NN2CCCCC3CHHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s6;s1s4;s1s3;s10;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.166489 0.000000 2.309655 5.471831 0.000000 2.441221 2.109842 4.204341 0.000000 3.621257 1.236884 5.011560 1.316686 0.000000 2.875006 3.324395 4.814301 1.465340 2.311873 0.000000 3.432052 4.145629 4.806716 2.454892 2.930471 1.526014 0.000000 4.275259 3.542524 6.303166 2.441758 2.740001 1.525416 2.515557 0.000000 1.443204 2.972330 2.740210 1.477272 2.357008 2.415329 2.867340 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0.05109 0.00517 -0.04426 0.02657 -0.02729 -0.00730 -0.00486 -0.00326 0.02961 0.00000 -0.00541 -0.00695 0.00158 -0.05340 0.03627 -0.02102 0.02341 -0.00180 0.00431 -0.02948 -0.03676 0.02933 -0.04489 0.06817 0.09611 -0.08172 -0.05242 0.02322 -0.00309 0.01091 0.00284 0.00500 -0.00399 -0.00642 0.01409 0.04151 -0.02411 -0.06500 0.05898 -0.03796 0.01496 -0.01723 0.01396 -0.00150 0.01529 -0.00259 -0.03006 0.04197 0.02456 -0.02613 0.01071 0.03369 0.05578 -0.07138 0.02193 -0.14885 -0.04315 -0.01656 0.01093 0.00804 -0.02687 -0.00094 -0.00490 0.03830 0.02709 -0.07429 -0.15018 -0.02559 0.24495 0.23008 0.20764 -0.08668 0.18735 0.23767 -0.08992 -0.12519 0.64710 -0.83676 0.61045 -0.13165 0.30120 -0.00088 -0.34902 -0.12669 0.24189 -0.41986 0.04037 0.00462 0.05428 0.00611 -0.00143 0.01361 0.00319 -0.00152 0.01085 0.00076 -0.00127 0.00408 0.00145 0.00136 0.00211 0.00323 -0.00025 0.00005 0.00045 0.00020 0.00018 0.00032 0.00003 -0.00006 0.00357 0.00001 0.00006 -0.00152 -0.00875 -0.01392 -0.00369 0.00027 -0.00050 0.00863 -0.00292 0.00815 0.02915 -0.00711 0.00083 -0.00082 -0.02783 -0.01804 0.01284 0.00550 -0.00484 0.02279 0.02341 -0.18547 0.04029 0.00392 -0.04290 0.02813 -0.04270 -0.01422 -0.01258 -0.00300 -0.00089 -0.00638 -0.01571 -0.00949 0.00593 -0.48233 0.12508 -0.08786 -0.33603 -0.29840 -0.03781 -0.32943 -0.48165 0.30695 -0.42588 0.89480 1.17558 -1.23204 -0.72450 0.18194 -0.09101 -0.03276 0.05070 0.08469 -0.05623 -0.02936 -0.05814 0.64074 0.71039 -0.33045 0.01038 0.01043 -0.04553 -0.08397 0.12266 -0.03929 0.48566 -0.33375 -0.10204 0.13898 0.07650 -0.03790 -0.07040 0.06690 0.26522 -0.11756 0.12826 -0.60330 -0.25345 -0.41301 -0.08620 -0.10482 0.38137 -0.06493 -0.05764 0.17588 -0.59165 -0.37169 -0.43631 -0.07069 -1.31530 -0.70397 -0.32939 0.27255 -0.24689 -0.26973 0.25666 0.22690 -1.04673 1.80015 -0.58530 0.06819 -0.40195 -0.09029 0.21731 0.14414 -0.19347 0.40442 -0.01097 -0.02420 -0.26451 0.07353 0.07389 -0.07112 -0.00125 -0.00126 -0.13562 -0.01435 0.01360 -0.01261 -0.00541 -0.00323 -0.00749 -0.03683 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13232 0.85934 0.94940 0.86850 0.99830 1.23189 1.22458 0.13342 0.42027 0.40820 1.13270 0.85888 0.99347 0.91049 1.16304 1.03396 1.11219 0.41071 0.23130 0.33524 1.13250 0.85918 0.97692 0.84278 1.28502 1.05554 1.05389 0.42208 0.31559 0.27578 1.15931 0.83069 0.85050 0.69327 0.90167 0.97344 1.18605 0.03413 0.07418 0.36514 1.16022 0.82972 0.94914 0.85409 0.94369 0.85938 0.96770 0.16851 0.04316 0.19210 1.17432 0.81411 0.73808 0.52360 0.92813 0.77566 0.90913 0.08316 0.03682 0.05714 1.17418 0.81433 0.72512 0.68548 0.92989 0.93071 0.87716 0.22798 0.24716 0.13029 1.17420 0.81428 0.72498 0.69771 0.87367 0.93013 0.92849 0.13694 0.22944 0.22603 1.17432 0.81423 0.74890 0.61638 0.73579 0.93484 0.92507 0.02431 0.16921 0.14294 1.17458 0.81406 0.81356 0.18802 0.82403 0.81205 0.83348 0.05504 0.11074 0.09746 1.17413 0.81430 0.72883 0.70341 0.91756 0.92087 0.92702 0.18364 0.18923 0.19600 0.51633 0.22228 0.51220 0.26150 0.51032 0.23582 0.51797 0.25342 0.51190 0.24823 0.51345 0.27099 0.51110 0.24565 0.51490 0.21245 0.51408 0.22914 0.50696 0.24003 0.50770 0.24671 0.50747 0.24353 -1.2754 -3.9481 -0.5839 4.1899 -69.7984 -68.0993 -67.5801 -2.5454 6.2741 -0.0731 -1.3058 0.3933 0.9125 -2.5454 6.2741 -0.0731 -19.8248 4.4704 -3.6772 -10.4086 -29.5385 -26.1996 1.5673 4.4685 0.1557 6.9575 -1967.6630 -587.7479 -273.9505 42.9359 50.6202 -12.5004 7.9646 -6.9008 0.7529 -462.1029 -386.4012 -148.4608 -13.6256 4.3655 9.6378 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07580000000002 AuxInfo=1/0/N:7,8,11,9,6,10,5,4,3,2,1/E:(1,2)/CRV:6.3,7.2,9.1,10.1/rA:23OO1O1NN2CCCCC3CHHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s6;s1s4;s1s3;s10;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.329782 0.000000 2.336336 5.149981 0.000000 2.460754 2.260064 3.314320 0.000000 3.316122 1.282379 4.606541 1.397881 0.000000 3.467472 3.609033 3.291633 1.502257 2.454281 0.000000 4.677160 4.240152 4.461602 2.499964 3.127786 1.546133 0.000000 4.273577 4.114139 4.060748 2.509969 2.887924 1.542833 2.563518 0.000000 1.500329 2.700699 2.771837 1.453019 2.488536 2.591090 3.461771 3.773771 0.000000 1.404311 4.585396 1.252621 3.224498 4.310034 3.697318 5.002294 4.371288 2.470297 0.000000 2.392429 5.505685 2.472705 4.532626 5.413490 5.068010 6.453788 5.482633 3.789021 1.510787 0.000000 3.237186 4.330156 2.389924 2.076870 3.321339 1.104363 2.182364 2.168066 2.599064 3.084202 4.485555 0.000000 5.486487 5.290611 4.847945 3.456755 4.119893 2.185544 1.104661 2.807817 4.387111 5.583652 7.009956 2.531512 0.000000 5.192726 3.973318 5.350489 2.786954 2.890415 2.189760 1.104222 2.820906 3.931898 5.724080 7.128859 3.099252 1.793018 0.000000 4.640478 4.409847 4.462931 2.747998 3.517066 2.205809 1.105388 3.529440 3.280590 5.020198 6.523350 2.531104 1.787894 1.792797 0.000000 3.904653 4.174443 3.753586 2.744535 3.121748 2.194729 3.524330 1.103946 3.807752 3.879359 4.764071 2.511194 3.821990 3.828795 4.376348 0.000000 5.122661 5.191310 4.446797 3.457470 3.942476 2.174479 2.811863 1.104444 4.627138 4.991536 6.087002 2.497061 2.604139 3.184674 3.818826 1.790054 0.000000 4.845381 3.863160 5.023452 2.817210 2.648787 2.194148 2.818154 1.102200 4.236719 5.184417 6.258088 3.093076 3.157129 2.626514 3.839638 1.789563 1.793805 0.000000 2.049143 2.307208 3.773905 2.089970 2.589899 3.437594 4.062676 4.586899 1.100268 3.290248 4.409258 3.624994 5.086839 4.318750 3.754986 4.655073 5.511017 4.850342 0.000000 2.128482 3.697429 2.456301 2.097067 3.335641 2.683712 3.300566 4.080185 1.101568 2.587246 4.026605 2.365835 4.089888 3.999933 2.877153 4.245836 4.733199 4.695032 1.841581 0.000000 2.736877 5.888884 3.115889 5.122929 5.983791 5.816005 7.102954 6.401366 4.122867 2.151322 1.104678 5.232406 7.722464 7.775149 7.025492 5.752332 7.046413 7.142857 4.541720 4.300061 0.000000 2.579124 5.206939 3.235873 4.583921 5.211004 5.243869 6.708315 5.435919 4.036881 2.158027 1.102411 4.857246 7.320949 7.248235 6.898386 4.593843 6.134398 6.078184 4.552796 4.533481 1.777246 0.000000 3.332196 6.426850 2.639044 5.224323 6.187446 5.490472 6.880978 5.776428 4.604406 2.148487 1.099347 4.771690 7.287272 7.639911 7.002632 5.015241 6.208846 6.650325 5.346201 4.688022 1.797091 1.808151 0.000000 1.4485404 0.7320462 0.5840648 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3887 LenP2D= 13470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.29D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -569.867207983075 -569.866941807702 0.000266175373 -567.444788811488 2.422152996213 -569.997290004456 -2.552501192968 -570.128659837089 -0.131369832633 -570.148164705443 -0.019504868354 -570.167785787785 -0.019621082342 -570.171234431292 -0.003448643506 -570.171496452770 -0.000262021478 -570.171535069820 -0.000038617050 -570.171567895380 -0.000032825560 -570.171583980396 -0.000016085017 -570.171589478763 -0.000005498367 -570.171684780819 -0.000095302056 -570.171684958561 -0.000000177742 -570.171684757950 0.000000200610 -570.171684999321 -0.000000241370 -570.171685011515 -0.000000012194 -570.171685013120 -0.000000001605 -570.171685013182 -0.000000000063 -570.171685013209 -0.000000000027 -570.171685013207 0.000000000002 -570.171685013 22 5.686281546721e+02 -2.641937934962e+03 8.491401753297e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.01800477e-01 -1.55330505e+00 -2.29710957e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.029359861 -0.014852265 -0.014193811 0.006068414 0.070002483 -0.010590204 0.000361806 0.027501448 0.032983313 -0.101135120 -0.072159264 -0.032977217 0.077144258 0.006418700 0.035295135 0.018628159 -0.016809784 0.015271634 -0.000699633 -0.018203033 0.009933699 0.007280182 -0.006789711 -0.005510509 -0.001366718 0.046102327 -0.006751434 -0.025028985 -0.021519916 -0.020514380 -0.007182816 -0.000746554 0.000511878 -0.007415246 0.005989934 -0.003309647 0.001595801 -0.005610415 0.000495694 0.003596334 0.006073638 -0.000024227 -0.006246106 0.000509603 0.002739404 0.000247977 0.003632606 -0.004585577 -0.000480091 -0.006042812 -0.000135771 0.001275132 0.004475624 0.003407959 0.003062271 0.006569545 0.001930303 0.000655956 -0.006591482 0.005990555 0.001621073 -0.002501857 -0.007487038 0.002160093 -0.006637608 -0.004403018 -0.003502601 0.001188792 0.001923259 0.101135120 0.023381099 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -570.249188719517 -570.249490552866 -0.000301833349 -570.249471878540 0.000018674326 -570.249492914394 -0.000021035854 -570.249493408098 -0.000000493704 -570.249592103424 -0.000098695327 -570.249591891530 0.000000211894 -570.249592198730 -0.000000307200 -570.249592204770 -0.000000006039 -570.249592225257 -0.000000020488 -570.249592228004 -0.000000002747 -570.249592228041 -0.000000000037 -570.249592228062 -0.000000000021 -570.249592228063 -0.000000000001 -570.249592228 14 5.677232515196e+02 -2.637227229457e+03 8.476780626099e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.819014 -18.784799 -18.778190 -14.115376 -14.069743 -10.046801 -10.002319 -9.955710 -9.919009 -9.898185 -9.892852 -1.048032 -1.021612 -0.947012 -0.881647 -0.729220 -0.712870 -0.677376 -0.629738 -0.601652 -0.543630 -0.500519 -0.470722 -0.466807 -0.447089 -0.425624 -0.422541 -0.411024 -0.401630 -0.386606 -0.370590 -0.367735 -0.353415 -0.350097 -0.343600 -0.326051 -0.321935 -0.316865 -0.311993 -0.281374 -0.244893 -0.238230 -0.190214 -0.103804 -0.062609 0.043712 0.074656 0.084831 0.087465 0.095340 0.108830 0.110963 0.119334 0.127042 0.134872 0.152385 0.159355 0.164118 0.164766 0.172471 0.178260 0.181482 0.185449 0.198294 0.211051 0.222558 0.236520 0.245387 0.250096 0.257094 0.277801 0.285796 0.299038 0.308863 0.327012 0.331834 0.353340 0.361574 0.390528 0.396162 0.407304 0.415559 0.456054 0.458719 0.468118 0.525612 0.553878 0.567651 0.591939 0.624886 0.637048 0.653361 0.697555 0.716696 0.727774 0.754180 0.808258 0.818307 0.824964 0.863374 0.871192 0.905502 0.928410 0.956571 0.969980 1.039252 1.044720 1.072330 1.079418 1.093369 1.113995 1.119300 1.129541 1.157805 1.162920 1.198824 1.243808 1.275724 1.364824 1.392095 1.617122 1.629095 1.733038 22.348126 22.454115 22.505845 22.596590 22.622128 22.637021 31.301544 31.439606 41.475969 41.495303 41.509275 29.115580 29.117011 29.117104 22.049381 22.045207 15.958241 15.959293 15.959968 15.954859 15.956638 15.956491 2.443228 2.493082 2.788395 2.221212 1.519605 1.745504 1.779635 1.363811 1.745071 1.792080 1.688767 1.707888 1.287237 1.841041 1.910918 1.334561 1.386614 1.303030 1.529768 1.237357 1.426223 1.430287 1.320025 1.357445 1.937848 1.837478 1.465534 1.289568 2.375994 2.393456 2.190546 2.528646 2.512666 2.256880 2.225126 1.578494 2.172989 1.496022 1.358244 1.335519 1.406602 1.262752 1.319408 1.276058 1.407493 1.370728 1.074510 1.427502 1.668167 1.335492 1.170394 1.335422 1.993994 1.676616 1.925381 1.407086 1.405829 1.344702 1.383306 1.564309 1.622850 1.700217 1.963682 1.303438 1.656456 1.843472 2.519276 2.459133 2.185109 2.375441 2.420309 2.081358 2.391305 2.694008 2.129418 2.318687 2.366430 2.414389 2.301801 2.475434 2.226831 2.274988 2.560651 2.622541 2.640623 2.627582 2.745933 2.808056 2.941830 2.803442 2.745405 2.918002 3.043992 2.739931 2.618851 2.596092 2.708803 2.645762 2.749672 2.653425 2.636051 2.696577 3.077514 2.756883 3.070196 2.959033 3.010694 2.979682 3.820886 5.126898 5.011526 5.062049 57.405094 57.399438 57.409662 57.387034 57.397411 57.375650 80.089380 80.061630 105.848972 105.844476 105.847366 5.677232515196D+02 PT3698S 2017-05-16T05:14:27.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N N C C C C C C H H H H H H H H H H H H -0.226226 -0.181982 -0.219284 -0.068365 0.032311 -0.040153 -0.742310 -0.735860 -0.285985 0.276977 -0.755002 0.261386 0.226301 0.253860 0.228615 0.239871 0.215564 0.243250 0.272650 0.256779 0.253012 0.245591 0.248999 0.00000 -10.04680 -10.00232 -9.95571 -9.91901 -9.89818 -9.89285 -1.04803 -1.02161 -0.94701 -0.88165 -0.72922 -0.71287 -0.67738 -0.62974 -0.60165 -0.54363 -0.50052 -0.47072 -0.46681 -0.44709 -0.42562 -0.42254 -0.41102 -0.40163 -0.38661 -0.37059 -0.36773 -0.35342 -0.35010 -0.34360 -0.32605 -0.32193 -0.31687 -0.31199 -0.28137 -0.24489 -0.23823 -0.19021 -0.10380 -0.06261 0.04371 0.07466 0.08483 0.08746 0.09534 0.10883 0.11096 0.11933 0.12704 0.13487 0.15239 0.15936 0.16412 0.16477 0.17247 0.17826 0.18148 0.18545 0.19829 0.21105 0.22256 0.23652 0.24539 0.25010 0.25709 0.27780 0.28580 0.29904 0.30886 0.32701 0.33183 0.35334 0.36157 0.39053 0.39616 0.40730 0.41556 0.45605 0.45872 0.46812 0.52561 0.55388 0.56765 0.59194 0.62489 0.63705 0.65336 0.69755 0.71670 0.72777 0.75418 0.80826 0.81831 0.82496 0.86337 0.87119 0.90550 0.92841 0.95657 0.96998 1.03925 1.04472 1.07233 1.07942 1.09337 1.11399 1.11930 1.12954 1.15781 1.16292 1.19882 1.24381 1.27572 1.36482 1.39209 1.61712 1.62910 1.73304 22.34813 22.45411 22.50584 22.59659 22.62213 22.63702 31.30154 31.43961 41.47597 41.49530 41.50928 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13247 0.85920 0.95816 0.89078 1.09493 1.14450 1.16130 0.29713 0.30816 0.37850 1.13272 0.85892 0.98881 0.93045 1.31309 0.93842 1.04805 0.44338 0.21728 0.38785 1.13253 0.85917 0.97493 0.86117 1.18449 1.10464 1.08857 0.41814 0.30816 0.32964 1.15944 0.83081 0.84979 0.67619 0.94692 0.97469 1.08690 0.08234 0.12188 0.33295 1.16051 0.82960 0.96199 0.86050 1.01422 0.88040 0.78655 0.21979 0.01552 0.20733 1.17440 0.81413 0.73841 0.55431 0.94477 0.74551 0.88581 0.11582 0.03833 0.03585 1.17426 0.81434 0.72679 0.68608 0.90100 0.92844 0.87829 0.18448 0.21747 0.14907 1.17423 0.81434 0.72641 0.69262 0.92193 0.91166 0.88004 0.21564 0.18816 0.15127 1.17440 0.81427 0.75383 0.61966 0.74181 1.00830 0.82768 0.04697 0.22065 0.12545 1.17471 0.81402 0.81744 0.22133 0.80430 0.78444 0.82850 0.07509 0.07803 0.08472 1.17416 0.81434 0.72777 0.71579 0.89709 0.95608 0.89481 0.17384 0.21819 0.17019 0.51234 0.22434 0.50887 0.27257 0.50807 0.25768 0.51062 0.27410 0.50974 0.26343 0.50908 0.28135 0.50823 0.25005 0.50497 0.22929 0.50834 0.23836 0.50162 0.24469 0.50255 0.24088 0.50470 0.24855 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N N C C C C C C H H H H H H H H H H H H -0.225135 -0.258960 -0.261445 -0.061898 0.063597 -0.047355 -0.660221 -0.676311 -0.333019 0.317424 -0.742252 0.263319 0.218553 0.234251 0.215284 0.226827 0.209571 0.241716 0.265736 0.253305 0.253686 0.256570 0.246756 0.00000 -7.09694700e-01 -7.94069891e-01 4.25282967e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8039 -2.0183 1.0810 2.9148 -63.3823 -73.4241 -62.2142 -8.8952 7.4997 5.2815 2.9579 -7.0839 4.1260 -8.8952 7.4997 5.2815 -34.2969 30.5692 9.3443 1.3634 8.2506 -7.3007 -8.7830 11.9600 11.7283 -3.1750 -1453.1440 -709.5179 -430.2560 -19.0870 -112.5194 -37.9014 61.1066 -165.3481 46.6951 -399.1683 -316.4470 -189.5525 34.6247 -39.5734 2.6483 0 -570.2495922 2.392E-9 2.184E-5 2.1991206,-5.2667098,3.0675891,-6.6133693,5.5758194,3.9266351 C01 [X(C6H12N2O3)] -0.7096947 -0.7940699 0.425283 @ -0.000007289 0.000002201 0.000065028 0.000008848 -0.000056690 0.000011119 0.000008930 -0.000009890 -0.000017406 0.000053635 -0.000049517 0.000004880 -0.000002327 0.000080118 -0.000037590 -0.000046199 0.000048008 -0.000000490 0.000008393 0.000000087 0.000007412 -0.000005753 -0.000001625 0.000004813 -0.000049022 -0.000001156 -0.000002258 0.000005572 -0.000002622 -0.000019491 -0.000023377 -0.000015383 0.000032455 -0.000000021 -0.000008048 -0.000005662 -0.000001152 0.000010657 0.000002332 -0.000004006 0.000008114 -0.000004801 -0.000001524 -0.000001059 0.000000636 0.000009712 0.000006376 -0.000001944 0.000007978 0.000011181 0.000003407 0.000012611 0.000003045 -0.000005211 0.000002881 -0.000005807 -0.000012474 0.000000026 -0.000003080 0.000001125 0.000013114 0.000007484 -0.000021054 0.000007151 -0.000016458 -0.000010374 0.000001820 -0.000005936 0.000005546 148.07580000000002 AuxInfo=1/0/N:7,8,11,9,6,10,5,4,3,2,1/E:(1,2)/CRV:6.3,7.2,9.1,10.1/rA:23OO1O1NN2CCCCC3CHHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s6;s1s4;s1s3;s10;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000051152 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 148.07580000000002 0 1 AuxInfo=1/0/N:7,8,11,9,6,10,5,4,3,2,1/E:(1,2)/CRV:6.3,7.2,9.1,10.1/rA:23OO1O1NN2CCCCC3CHHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s6;s1s4;s1s3;s10;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30965.inp" -scrdir="/scratch/" chk=000051152-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 000051152 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000146 0.000048 0.145016 0.035816 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.278792e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 651.5763090644 134 312 134 43 43 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07580000000002 AuxInfo=1/0/N:7,8,11,9,6,10,5,4,3,2,1/E:(1,2)/CRV:6.3,7.2,9.1,10.1/rA:23OO1O1NN2CCCCC3CHHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s6;s1s4;s1s3;s10;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.329782 0.000000 2.336336 5.149981 0.000000 2.460754 2.260064 3.314319 0.000000 3.316123 1.282379 4.606541 1.397882 0.000000 3.467472 3.609033 3.291633 1.502257 2.454281 0.000000 4.677160 4.240152 4.461602 2.499964 3.127786 1.546133 0.000000 4.273577 4.114139 4.060747 2.509969 2.887924 1.542833 2.563517 0.000000 1.500329 2.700699 2.771836 1.453019 2.488536 2.591090 3.461771 3.773770 0.000000 1.404312 4.585397 1.252621 3.224499 4.310035 3.697319 5.002295 4.371288 2.470298 0.000000 2.392429 5.505685 2.472705 4.532626 5.413490 5.068010 6.453788 5.482632 3.789021 1.510786 0.000000 3.237186 4.330157 2.389924 2.076870 3.321339 1.104363 2.182364 2.168066 2.599064 3.084202 4.485555 0.000000 5.486487 5.290611 4.847945 3.456755 4.119893 2.185543 1.104661 2.807816 4.387111 5.583652 7.009955 2.531512 0.000000 5.192726 3.973317 5.350488 2.786954 2.890414 2.189760 1.104222 2.820906 3.931897 5.724081 7.128859 3.099251 1.793018 0.000000 4.640478 4.409848 4.462931 2.747998 3.517066 2.205809 1.105388 3.529440 3.280590 5.020198 6.523350 2.531104 1.787895 1.792798 0.000000 3.904653 4.174443 3.753586 2.744535 3.121748 2.194729 3.524331 1.103947 3.807751 3.879359 4.764070 2.511194 3.821990 3.828795 4.376349 0.000000 5.122662 5.191310 4.446797 3.457471 3.942476 2.174479 2.811864 1.104444 4.627138 4.991536 6.087002 2.497062 2.604139 3.184674 3.818826 1.790054 0.000000 4.845382 3.863159 5.023451 2.817210 2.648786 2.194149 2.818154 1.102201 4.236719 5.184417 6.258088 3.093076 3.157129 2.626514 3.839639 1.789563 1.793805 0.000000 2.049143 2.307209 3.773905 2.089970 2.589900 3.437595 4.062677 4.586899 1.100269 3.290249 4.409257 3.624994 5.086839 4.318750 3.754986 4.655073 5.511017 4.850342 0.000000 2.128481 3.697430 2.456301 2.097067 3.335641 2.683712 3.300567 4.080185 1.101568 2.587246 4.026604 2.365835 4.089889 3.999934 2.877154 4.245836 4.733199 4.695032 1.841581 0.000000 2.736877 5.888884 3.115889 5.122928 5.983791 5.816005 7.102954 6.401365 4.122866 2.151321 1.104678 5.232406 7.722464 7.775149 7.025492 5.752331 7.046413 7.142856 4.541720 4.300060 0.000000 2.579124 5.206939 3.235873 4.583921 5.211004 5.243869 6.708316 5.435919 4.036881 2.158026 1.102410 4.857246 7.320949 7.248234 6.898385 4.593843 6.134399 6.078184 4.552796 4.533480 1.777245 0.000000 3.332196 6.426851 2.639044 5.224324 6.187447 5.490472 6.880979 5.776428 4.604407 2.148487 1.099348 4.771691 7.287273 7.639911 7.002633 5.015241 6.208846 6.650325 5.346201 4.688022 1.797091 1.808151 0.000000 C6H12N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07580000000002 AuxInfo=1/0/N:7,8,11,9,6,10,5,4,3,2,1/E:(1,2)/CRV:6.3,7.2,9.1,10.1/rA:23OO1O1NN2CCCCC3CHHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s6;s1s4;s1s3;s10;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.4485404 0.7320462 0.5840648 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= 4095 NPrTT= 20770 LenC2= 3887 LenP2D= 13470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.29D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -569.931773850670 -569.994563916696 -0.062790066026 -569.977308307865 0.017255608831 -569.625622471497 0.351685836368 -569.625732362736 -0.000109891240 -569.442968267585 0.182764095151 -569.904469890721 -0.461501623136 -569.837239311323 0.067230579398 -570.243923787185 -0.406684475862 -570.245222455239 -0.001298668054 -570.249085577260 -0.003863122021 -570.249574043080 -0.000488465820 -570.249589416039 -0.000015372959 -570.249590718279 -0.000001302240 -570.249590900898 -0.000000182620 -570.249590947149 -0.000000046251 -570.249590948538 -0.000000001389 -570.249590948670 -0.000000000132 -570.249590948675 -0.000000000005 -570.249590949 19 5.677232154134e+02 -2.637227139064e+03 8.476780236377e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 939524096 MDV= 898539266 LenX= 898539266 LenY= 898520869 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147492. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.43D-15 1.39D-09 XBig12= 2.14D+02 9.21D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.43D-15 1.39D-09 XBig12= 2.33D+02 3.10D+00. 69 vectors produced by pass 2 Test12= 5.43D-15 1.39D-09 XBig12= 8.34D-01 1.04D-01. 69 vectors produced by pass 3 Test12= 5.43D-15 1.39D-09 XBig12= 2.25D-04 2.06D-03. 37 vectors produced by pass 4 Test12= 5.43D-15 1.39D-09 XBig12= 1.97D-08 1.74D-05. 3 vectors produced by pass 5 Test12= 5.43D-15 1.39D-09 XBig12= 1.40D-12 1.12D-07. 1 vectors produced by pass 6 Test12= 5.43D-15 1.39D-09 XBig12= 2.57D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 317 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.155 -2.499 101.490 1.147 3.060 72.375 144.818 -14.904 230.650 -5.039 21.858 113.690 (Enter /mnt/data/applications/G09/g09/l716.exe) PT770.100S 2017-05-16T05:17:54.000+02:00 -18.81902 -18.78480 -18.77818 -14.11538 -14.06975 -10.04680 -10.00232 -9.95572 -9.91901 -9.89818 -9.89285 -1.04803 -1.02161 -0.94701 -0.88165 -0.72922 -0.71287 -0.67738 -0.62974 -0.60165 -0.54363 -0.50052 -0.47072 -0.46681 -0.44709 -0.42562 -0.42254 -0.41102 -0.40163 -0.38660 -0.37059 -0.36774 -0.35341 -0.35010 -0.34360 -0.32605 -0.32193 -0.31686 -0.31199 -0.28138 -0.24489 -0.23823 -0.19022 -0.10381 -0.06260 0.04373 0.07466 0.08483 0.08746 0.09535 0.10885 0.11096 0.11934 0.12705 0.13488 0.15239 0.15937 0.16413 0.16477 0.17248 0.17826 0.18148 0.18544 0.19829 0.21105 0.22257 0.23653 0.24540 0.25010 0.25710 0.27782 0.28580 0.29904 0.30886 0.32702 0.33183 0.35334 0.36156 0.39053 0.39616 0.40730 0.41556 0.45604 0.45870 0.46810 0.52562 0.55386 0.56765 0.59194 0.62491 0.63706 0.65335 0.69754 0.71669 0.72777 0.75419 0.80827 0.81830 0.82497 0.86337 0.87118 0.90550 0.92841 0.95657 0.96997 1.03925 1.04472 1.07233 1.07942 1.09337 1.11400 1.11930 1.12955 1.15781 1.16292 1.19882 1.24380 1.27573 1.36482 1.39209 1.61713 1.62910 1.73305 22.34813 22.45411 22.50584 22.59660 22.62213 22.63702 31.30154 31.43960 41.47596 41.49530 41.50929 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N N C C C C C C H H H H H H H H H H H H -0.225137 -0.258949 -0.261515 -0.061992 0.063624 -0.047359 -0.660194 -0.676254 -0.332962 0.317518 -0.742227 0.263298 0.218541 0.234245 0.215277 0.226818 0.209553 0.241705 0.265737 0.253285 0.253681 0.256560 0.246747 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O N N C C C C C C -0.225137 -0.258949 -0.261515 -0.061992 0.063624 0.215939 0.007869 0.001823 0.186060 0.317518 0.014761 0.00000 5.52223226e-01 -9.36076006e-01 -3.65646099e-01 1.01154967e+02 -2.49934105e+00 1.01490280e+02 1.14718816e+00 3.05993183e+00 7.23751785e+01 -19.5188 -9.3755 -4.7028 0.0007 0.0009 0.0010 10.0544 21.7519 29.2595 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.9300 21.0614 29.1361 82.9635 85.8537 137.4134 193.0527 200.1587 213.8228 239.4849 277.3354 311.3268 346.9966 389.4375 424.6789 472.8821 543.5310 581.1290 603.1381 634.5466 766.3561 808.5439 867.5767 888.4517 926.7739 935.1248 945.9476 986.2357 1044.3868 1058.3739 1118.0652 1145.8812 1180.1873 1190.8037 1213.9850 1314.4834 1330.3484 1346.8090 1377.7605 1384.2919 1390.9052 1394.9339 1395.8027 1425.5147 1451.3524 1453.7051 1459.5452 1468.0860 1474.2378 1488.1929 1647.1409 2984.2139 2996.8295 3009.3444 3040.1475 3053.9734 3081.9440 3092.4211 3095.4720 3099.1345 3110.8968 3133.6978 3145.0281 2.7261 1.0983 6.6754 4.3758 3.8922 4.1305 1.4789 4.4934 1.9149 1.2627 3.7976 4.6727 2.5124 2.7529 3.0528 3.2177 3.7926 3.7433 3.6262 4.3506 4.3000 3.9916 5.5380 3.1943 1.2213 2.9361 1.6242 1.8879 1.6612 2.0205 2.4546 2.3845 2.1435 2.9166 2.9165 1.3508 1.3432 2.9187 1.2099 1.2329 1.4307 1.3553 1.2118 1.1534 1.0593 1.0512 1.0438 1.0497 1.0495 1.0558 8.6989 1.0353 1.0357 1.0373 1.0866 1.0555 1.0998 1.1003 1.1003 1.0962 1.1000 1.1101 1.1016 0.0006 0.0003 0.0033 0.0177 0.0169 0.0460 0.0325 0.1061 0.0516 0.0427 0.1721 0.2668 0.1782 0.2460 0.3244 0.4239 0.6601 0.7448 0.7772 1.0321 1.4879 1.5375 2.4559 1.4856 0.6180 1.5127 0.8563 1.0819 1.0676 1.3335 1.8079 1.8447 1.7590 2.4368 2.5324 1.3751 1.4006 3.1193 1.3531 1.3920 1.6308 1.5538 1.3910 1.3809 1.3147 1.3089 1.3102 1.3330 1.3439 1.3777 13.9051 5.4321 5.4804 5.5349 5.9172 5.8002 6.1550 6.1994 6.2120 6.2030 6.2721 6.4230 6.4198 0.2065 1.6169 3.7006 6.5100 0.7999 2.3290 1.3481 3.9302 1.8551 0.5318 4.1660 0.5036 2.9085 8.7731 9.3353 4.6196 5.2189 10.5849 3.7782 3.9378 10.2179 29.2165 169.9963 76.4741 4.2894 44.1230 7.1762 91.4048 11.6986 35.8711 131.7658 14.0485 36.5044 188.6064 63.3621 11.1775 1.5634 82.8370 21.3957 38.8770 26.1692 6.1687 10.1630 35.7988 28.6058 21.7801 4.2764 2.8630 16.4685 13.8168 171.9530 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