Gaussian 09 GINC-KIMIK2161 CBGUSER 000161850 EM64L-G09RevD.01 5-Sep-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 162.07919999999996 0 1 AuxInfo=1/0/N:11,8,10,6,7,9,12,5,1,2,3,4/CRV:7.3,12.1/rA:25OOOO1NCCCCCCC3HHHHHHHHHHHHH/rB:;;;;s5;s1;s6s7;s2s7;s5s9;s5;s3s4s6;s6;s7;s8;s8;s9;s10;s10;s11;s11;s11;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5497.inp" -scrdir="/scratch/" chk=000161850.chk nprocshared=12 mem=21GB #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 000161850 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 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 7 23 9 24 12 25 12 6 10 11 8 12 13 8 9 14 15 16 10 17 18 19 20 21 22 1.425 0.9723 1.4254 0.9723 1.3554 0.9808 1.2221 1.4737 1.4766 1.4687 1.5368 1.4997 1.0983 1.5274 1.5259 1.0961 1.0977 1.0983 1.534 1.0964 1.0979 1.0973 1.094 1.0964 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 7 9 12 6 6 10 5 5 5 8 8 12 1 1 1 8 8 9 6 6 6 7 7 15 2 2 2 7 7 10 5 5 5 9 9 18 5 5 5 20 20 21 3 3 4 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 23 24 25 10 11 11 8 12 13 12 13 13 8 9 14 9 14 14 7 15 16 15 16 16 7 10 17 10 17 17 9 18 19 18 19 19 20 21 22 21 22 22 4 6 6 107.5679 107.5817 111.9264 111.1927 112.0043 108.8736 111.8581 108.4921 109.6848 107.0823 110.3314 109.3138 109.7403 108.8655 107.8375 110.5427 108.8182 110.9899 111.9566 108.9805 110.176 109.402 109.4631 106.719 109.2004 109.822 107.4237 111.7969 110.3225 108.174 112.6175 110.3667 108.5879 109.3901 108.0185 107.7091 112.4271 110.3022 111.9142 105.6753 108.1941 108.0434 124.2711 110.679 125.0498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 23 23 23 24 24 24 25 25 10 10 10 11 11 11 6 6 6 11 11 11 6 6 6 10 10 10 5 5 5 12 12 12 13 13 13 5 5 8 8 13 13 1 1 1 9 9 9 14 14 14 1 1 1 8 8 8 14 14 14 2 2 2 7 7 7 17 17 17 1 1 1 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 9 9 9 12 12 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 9 14 7 10 17 4 6 8 12 13 8 12 13 9 18 19 9 18 19 20 21 22 20 21 22 7 15 16 7 15 16 7 15 16 3 4 3 4 3 4 6 15 16 6 15 16 6 15 16 2 10 17 2 10 17 2 10 17 5 18 19 5 18 19 5 18 19 178.1386 -60.7571 59.7477 -59.4892 177.5901 60.1633 0.0523 179.9449 -56.7262 -174.6236 66.033 -178.7918 63.3107 -56.0326 56.4958 -66.0727 176.0764 -179.6393 57.7923 -60.0586 -62.8909 179.4414 59.123 173.7273 56.0596 -64.2588 55.0818 176.2416 -66.9832 173.8186 -65.0215 51.7536 -67.3089 53.8509 170.6261 -150.3228 29.5687 88.7818 -91.3266 -30.7469 149.1447 68.45 -52.466 -169.0781 -51.6385 -172.5545 70.8334 -173.7679 65.316 -51.296 168.5697 -69.6957 50.7238 -70.8185 50.9162 171.3356 50.027 171.7617 -67.8188 67.3473 -169.5373 -52.563 -54.0287 69.0867 -173.939 -175.6947 -52.5793 64.395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 150 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4647 LenP2D= 16297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.65D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00541 0.00622 0.00778 0.00871 0.01330 0.01359 0.01453 0.02250 0.02453 0.03418 0.04085 0.04113 0.04664 0.04812 0.04937 0.05103 0.05712 0.05897 0.06056 0.06600 0.06975 0.07096 0.07144 0.07549 0.07940 0.08644 0.09471 0.09781 0.11456 0.14226 0.14867 0.15277 0.15931 0.16003 0.16019 0.16100 0.16539 0.17084 0.17222 0.20004 0.20582 0.23505 0.25797 0.26898 0.28404 0.28597 0.29558 0.31985 0.33377 0.33822 0.33879 0.33882 0.33966 0.34020 0.34083 0.34096 0.34112 0.34256 0.34984 0.36765 0.38044 0.41426 0.42075 0.48473 0.51339 0.52907 0.53391 0.94082 RFO step: Lambda=-6.15109623D-08. 1 2 3 0.00147476 0.00000247 0.00000000 0.00000206 0.00000044 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.78931 1.87279 2.77929 1.87419 2.66270 1.88131 2.35835 2.79392 2.79879 2.79459 2.94447 2.88513 2.11448 2.89044 2.92849 2.10533 2.08340 2.08788 2.89713 2.10892 2.11959 2.08722 2.07965 2.08672 2.11721 1.90995 1.90338 1.89724 1.95594 1.99400 1.92570 1.91906 1.96398 1.96319 1.86825 1.87717 1.86749 1.86184 1.92792 1.91638 1.93406 1.91187 1.91124 1.93649 1.91276 1.89442 1.91124 1.89273 1.91598 1.93392 1.89019 1.91620 1.93869 1.90132 1.88282 1.99212 1.94499 1.88568 1.87031 1.88510 1.88206 1.92068 1.89975 1.97349 1.87952 1.90347 1.88432 2.11860 1.91080 2.25339 -3.13573 -1.03244 1.07717 -1.06337 3.08936 1.03761 0.02099 -3.09301 -1.00712 -3.08789 1.08442 3.06945 0.98868 -1.12220 0.96368 -1.15791 3.06070 -3.07636 1.08523 -0.97934 -1.05001 -3.10594 1.08328 3.01092 0.95500 -1.13897 1.02032 3.13308 -1.05775 -3.12446 -1.01169 1.08066 -1.12275 0.99001 3.08236 -2.87515 0.29680 1.29788 -1.81335 -0.71032 2.46163 1.14286 -0.97081 -3.06124 -0.95648 -3.07015 1.12260 -3.06710 1.10243 -0.98801 2.99882 -1.18252 0.88900 -1.22484 0.87700 2.94853 0.88614 2.98799 -1.22367 1.24458 -2.87630 -0.85277 -0.88295 1.27935 -2.98030 -2.96558 -0.80328 1.22025 0.00000 -0.00001 -0.00001 -0.00002 0.00005 0.00001 -0.00004 0.00003 0.00006 0.00009 -0.00003 -0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 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 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00004 0.00001 0.00004 0.00008 0.00015 0.00017 -0.00027 0.00014 0.00011 0.00001 0.00003 0.00000 -0.00003 0.00002 -0.00006 0.00001 0.00002 0.00000 -0.00005 -0.00001 0.00002 -0.00001 0.00001 -0.00006 -0.00001 -0.00018 -0.00041 0.00014 -0.00004 -0.00004 0.00023 -0.00002 -0.00027 0.00005 0.00001 0.00002 -0.00009 0.00006 -0.00005 0.00006 -0.00008 0.00004 0.00010 -0.00004 -0.00008 -0.00007 0.00013 0.00004 -0.00007 -0.00002 0.00000 0.00015 -0.00014 -0.00010 -0.00003 0.00011 0.00002 -0.00007 -0.00007 -0.00013 0.00014 0.00011 0.00003 -0.00006 -0.00004 0.00010 0.00035 0.00028 0.00024 -0.00047 -0.00042 -0.00052 -0.00036 -0.00064 0.00041 0.00006 0.00046 0.00114 0.00079 0.00119 -0.00037 -0.00033 -0.00021 -0.00096 -0.00092 -0.00080 -0.00057 -0.00067 -0.00057 -0.00006 -0.00015 -0.00006 -0.00003 0.00008 -0.00004 0.00014 0.00025 0.00014 -0.00006 0.00005 -0.00007 -0.00332 -0.00363 -0.00361 -0.00393 -0.00358 -0.00389 -0.00023 -0.00023 -0.00017 -0.00022 -0.00022 -0.00016 -0.00014 -0.00014 -0.00008 0.00010 0.00017 0.00011 0.00011 0.00018 0.00012 0.00010 0.00017 0.00011 -0.00004 -0.00015 -0.00009 0.00000 -0.00010 -0.00004 0.00007 -0.00003 0.00003 0.00001 -0.00001 -0.00001 -0.00003 0.00016 0.00002 -0.00004 0.00007 0.00021 0.00026 0.00007 -0.00010 -0.00006 -0.00004 0.00004 -0.00006 0.00000 0.00001 -0.00007 -0.00003 -0.00005 -0.00001 -0.00002 -0.00003 -0.00007 -0.00015 -0.00011 -0.00007 -0.00007 -0.00002 -0.00004 -0.00007 0.00003 -0.00013 0.00002 0.00007 0.00009 -0.00003 0.00002 -0.00004 -0.00011 0.00007 0.00009 -0.00011 0.00033 -0.00001 -0.00001 -0.00027 0.00006 -0.00005 -0.00008 -0.00002 0.00006 0.00003 0.00006 -0.00001 0.00006 -0.00005 0.00004 -0.00006 0.00002 0.00001 -0.00003 -0.00012 0.00002 0.00010 0.00002 -0.00006 -0.00011 0.00017 0.00020 0.00005 0.00015 -0.00054 -0.00053 -0.00054 0.00042 0.00041 -0.00012 -0.00011 -0.00015 0.00002 0.00003 -0.00002 -0.00012 -0.00021 -0.00023 -0.00023 -0.00032 -0.00035 -0.00041 -0.00043 -0.00036 -0.00026 -0.00028 -0.00021 0.00039 0.00052 0.00078 0.00039 0.00052 0.00079 0.00054 0.00067 0.00093 -0.00060 -0.00061 -0.00054 -0.00055 -0.00068 -0.00068 -0.00039 -0.00073 -0.00063 -0.00033 -0.00066 -0.00057 -0.00042 -0.00075 -0.00066 0.00035 0.00026 0.00038 0.00025 0.00016 0.00028 0.00033 0.00024 0.00036 -0.00001 0.00010 0.00010 0.00007 0.00018 0.00018 -0.00004 0.00006 0.00007 0.00001 0.00001 -0.00002 -0.00001 0.00012 0.00003 0.00000 0.00014 0.00036 0.00043 -0.00019 0.00004 0.00005 -0.00003 0.00007 -0.00005 -0.00002 0.00003 -0.00012 -0.00002 -0.00003 -0.00001 -0.00007 -0.00004 -0.00005 -0.00015 -0.00010 -0.00013 -0.00009 -0.00020 -0.00045 0.00007 -0.00001 -0.00016 0.00024 0.00005 -0.00018 0.00002 0.00003 -0.00002 -0.00020 0.00013 0.00004 -0.00005 0.00025 0.00004 0.00009 -0.00031 -0.00002 -0.00012 0.00005 0.00002 -0.00001 0.00001 0.00005 0.00014 -0.00008 -0.00015 0.00000 0.00005 0.00004 -0.00006 -0.00009 -0.00026 0.00016 0.00021 0.00005 -0.00012 -0.00014 0.00027 0.00055 0.00033 0.00039 -0.00101 -0.00095 -0.00106 0.00006 -0.00024 0.00030 -0.00005 0.00031 0.00116 0.00081 0.00117 -0.00049 -0.00053 -0.00044 -0.00119 -0.00124 -0.00115 -0.00099 -0.00110 -0.00093 -0.00032 -0.00043 -0.00027 0.00036 0.00059 0.00075 0.00053 0.00077 0.00092 0.00048 0.00071 0.00086 -0.00392 -0.00424 -0.00416 -0.00448 -0.00425 -0.00457 -0.00062 -0.00095 -0.00080 -0.00055 -0.00088 -0.00073 -0.00056 -0.00089 -0.00074 0.00045 0.00043 0.00049 0.00037 0.00034 0.00041 0.00043 0.00040 0.00047 -0.00005 -0.00005 0.00002 0.00008 0.00007 0.00014 0.00004 0.00003 0.00010 2.78931 1.87280 2.77927 1.87418 2.66283 1.88135 2.35835 2.79406 2.79915 2.79502 2.94428 2.88517 2.11453 2.89041 2.92857 2.10528 2.08337 2.08792 2.89701 2.10890 2.11956 2.08720 2.07958 2.08668 2.11716 1.90980 1.90328 1.89710 1.95585 1.99379 1.92525 1.91914 1.96397 1.96303 1.86849 1.87723 1.86732 1.86186 1.92795 1.91636 1.93386 1.91200 1.91128 1.93644 1.91301 1.89446 1.91133 1.89242 1.91597 1.93380 1.89024 1.91622 1.93867 1.90133 1.88287 1.99227 1.94491 1.88553 1.87031 1.88515 1.88210 1.92062 1.89966 1.97324 1.87968 1.90369 1.88437 2.11848 1.91066 2.25367 -3.13518 -1.03211 1.07756 -1.06438 3.08841 1.03655 0.02106 -3.09324 -1.00682 -3.08794 1.08472 3.07061 0.98949 -1.12103 0.96319 -1.15845 3.06026 -3.07756 1.08399 -0.98049 -1.05100 -3.10704 1.08235 3.01060 0.95456 -1.13924 1.02067 3.13368 -1.05701 -3.12393 -1.01092 1.08158 -1.12228 0.99073 3.08323 -2.87907 0.29256 1.29372 -1.81783 -0.71457 2.45706 1.14224 -0.97176 -3.06204 -0.95703 -3.07103 1.12188 -3.06766 1.10153 -0.98875 2.99927 -1.18209 0.88950 -1.22448 0.87734 2.94893 0.88657 2.98839 -1.22320 1.24453 -2.87636 -0.85276 -0.88288 1.27942 -2.98016 -2.96555 -0.80325 1.22035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000014 0.007516 0.001475 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.577110e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 7 23 9 24 12 25 12 6 10 11 8 12 13 8 9 14 15 16 10 17 18 19 20 21 22 1.476 0.991 1.4707 0.9918 1.409 0.9955 1.248 1.4785 1.4811 1.4788 1.5581 1.5267 1.1189 1.5296 1.5497 1.1141 1.1025 1.1049 1.5331 1.116 1.1216 1.1045 1.1005 1.1042 1.1204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 7 9 12 6 6 10 5 5 5 8 8 12 1 1 1 8 8 9 6 6 6 7 7 15 2 2 2 7 7 10 5 5 5 9 9 18 5 5 5 20 20 21 3 3 4 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 23 24 25 10 11 11 8 12 13 12 13 13 8 9 14 9 14 14 7 15 16 15 16 16 7 10 17 10 17 17 9 18 19 18 19 19 20 21 22 21 22 22 4 6 6 109.432 109.0556 108.7037 112.0669 114.2475 110.3344 109.9543 112.5277 112.4823 107.0428 107.5542 106.9994 106.6759 110.4616 109.8007 110.8136 109.5421 109.5059 110.9526 109.5932 108.5425 109.5061 108.4456 109.7777 110.8057 108.2998 109.7901 111.0785 108.9374 107.8774 114.1403 111.4397 108.0414 107.1609 108.0083 107.834 110.0468 108.8478 113.0729 107.6884 109.061 107.9634 121.3867 109.4807 129.11 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 23 23 23 24 24 24 25 25 10 10 10 11 11 11 6 6 6 11 11 11 6 6 6 10 10 10 5 5 5 12 12 12 13 13 13 5 5 8 8 13 13 1 1 1 9 9 9 14 14 14 1 1 1 8 8 8 14 14 14 2 2 2 7 7 7 17 17 1 1 1 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 7 7 7 9 9 9 12 12 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 8 9 14 7 10 17 4 6 8 12 13 8 12 13 9 18 19 9 18 19 20 21 22 20 21 22 7 15 16 7 15 16 7 15 16 3 4 3 4 3 4 6 15 16 6 15 16 6 15 16 2 10 17 2 10 17 2 10 17 5 18 19 5 18 19 5 18 -179.6639 -59.1546 61.7175 -60.9268 177.0073 59.4505 1.2029 -177.2162 -57.7036 -176.9231 62.1325 175.8666 56.6471 -64.2973 55.2146 -66.3436 175.3654 -176.2626 62.1792 -56.1118 -60.1614 -177.9572 62.0674 172.513 54.7172 -65.2583 58.4599 179.5125 -60.6047 -179.0183 -57.9657 61.9171 -64.3289 56.7236 176.6064 -164.7341 17.0052 74.3631 -103.8976 -40.6984 141.0409 65.4808 -55.6231 -175.3963 -54.8025 -175.9065 64.3203 -175.7317 63.1644 -56.6088 171.8197 -67.7535 50.9362 -70.1784 50.2484 168.9382 50.7722 171.199 -70.1113 71.3091 -164.8001 -48.8602 -50.5895 73.3013 -170.7589 -169.9155 -46.0247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.07919999999996 AuxInfo=1/0/N:11,8,10,6,7,9,12,5,1,2,3,4/CRV:7.3,12.1/rA:25OOOO1NCCCCCCC3HHHHHHHHHHHHH/rB:;;;;s5;s1;s6s7;s2s7;s5s9;s5;s3s4s6;s6;s7;s8;s8;s9;s10;s10;s11;s11;s11;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.635595 0.000000 4.723265 5.712858 0.000000 5.342110 4.736146 2.279509 0.000000 3.587941 2.988493 3.552890 2.765004 0.000000 3.016542 3.564353 2.349868 2.418177 1.473742 0.000000 1.424999 2.406352 4.477574 4.551952 2.952430 2.539673 0.000000 2.415306 2.999389 3.096876 3.203919 2.494029 1.536815 1.527361 0.000000 2.401049 1.425379 5.208469 4.741386 2.505082 2.915692 1.525866 2.509323 0.000000 3.008036 2.422314 4.744388 4.197132 1.476570 2.434237 2.533679 2.903435 1.533961 0.000000 4.678743 4.298969 3.853208 3.097450 1.468657 2.439423 4.314292 3.809499 3.785684 2.395871 0.000000 4.379740 4.585772 1.355426 1.222077 2.413087 1.499689 3.820207 2.442312 4.255794 3.739416 2.895798 0.000000 2.775949 4.303346 2.430259 3.230102 2.113898 1.098282 2.852954 2.177364 3.344662 2.731393 2.661036 2.131856 0.000000 2.046697 2.605441 5.185569 5.225082 3.921396 3.475329 1.096103 2.148096 2.174375 3.485901 5.336387 4.580604 3.854627 0.000000 2.609874 4.002281 2.870347 3.617760 3.427471 2.159630 2.156752 1.097669 3.455378 3.879541 4.592625 2.706464 2.460574 2.508732 0.000000 3.352302 2.768924 3.465729 2.974149 2.811388 2.175438 2.158038 1.098346 2.835719 3.360255 4.166519 2.615266 3.081536 2.419448 1.762073 0.000000 2.593227 2.042023 6.171876 5.818144 3.427397 3.883648 2.166235 3.460747 1.096450 2.145793 4.539551 5.289637 4.119861 2.568410 4.285970 3.849538 0.000000 2.766556 3.357840 4.894660 4.791190 2.124657 2.742139 2.847603 3.344628 2.162595 1.097942 2.629141 4.126171 2.581542 3.863280 4.132168 4.057007 2.422045 0.000000 3.995886 2.596153 5.616354 4.740466 2.101752 3.374455 3.462654 3.879449 2.144418 1.097333 2.620460 4.508618 3.729209 4.289886 4.907080 4.149336 2.478403 1.772733 0.000000 5.431504 4.977104 3.496021 2.528089 2.140055 2.752320 4.989615 4.180554 4.630243 3.372058 1.094031 2.598010 3.066357 5.963764 4.849973 4.398384 5.485427 3.672734 3.603562 0.000000 5.335867 4.406290 4.915756 3.866841 2.115738 3.391185 4.905454 4.606757 4.055152 2.611270 1.096365 3.878731 3.669018 5.884692 5.495687 4.852198 4.674120 2.925230 2.355244 1.745586 0.000000 4.547374 4.933338 3.952981 3.803669 2.135547 2.716590 4.525281 4.141274 4.131818 2.701914 1.096271 3.314232 2.470616 5.608679 4.777626 4.731735 4.742632 2.465145 3.054212 1.774170 1.774368 0.000000 0.972321 3.788955 5.689547 6.205095 4.225987 3.883599 1.952550 3.253024 2.555144 3.342690 5.292512 5.294794 3.651805 2.278879 3.502141 4.075632 2.322662 3.030979 4.174825 6.142323 5.813736 5.137483 0.000000 3.785995 0.972322 6.257733 5.403627 3.864242 4.216398 2.551815 3.331070 1.953048 3.260162 5.226710 5.218485 4.923336 2.327162 4.185345 3.025348 2.276076 4.080732 3.484737 5.886150 5.374116 5.817096 3.811141 0.000000 5.681985 6.451045 0.980849 2.411928 4.299606 3.227704 5.367246 3.920897 6.074245 5.591040 4.462500 1.947340 3.387595 6.012581 3.655929 4.104988 7.071803 5.798240 6.396173 3.893271 5.476752 4.628123 6.650443 6.991289 0.000000 1.3697047 0.7087089 0.6079747 -10.02617 -9.95763 -9.95399 -9.93318 -9.91602 -9.90113 -9.89900 -1.03360 -0.96479 -0.94782 -0.94634 -0.84976 -0.72676 -0.70294 -0.64191 -0.60817 -0.57525 -0.55654 -0.50969 -0.48508 -0.46961 -0.45103 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81033 -18.76860 -18.75987 -18.75599 -13.98481 -10.02617 -9.95763 -9.95399 -9.93318 -9.91602 -9.90113 -9.89900 -1.03360 -0.96479 -0.94782 -0.94634 -0.84976 -0.72676 -0.70294 -0.64191 -0.60817 -0.57525 -0.55654 -0.50969 -0.48508 -0.46961 -0.45103 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0.000000 3.776861 0.000000 4.473648 5.806464 0.000000 5.402773 5.162172 2.318301 0.000000 3.565263 3.054512 3.701260 2.927530 0.000000 2.951370 3.668618 2.398166 2.508439 1.478480 0.000000 1.476039 2.486716 4.351496 4.767231 2.950475 2.543987 0.000000 2.411214 3.072878 2.989290 3.395075 2.487186 1.558148 1.529557 0.000000 2.485860 1.470739 5.222039 5.031874 2.530048 2.956631 1.549692 2.534876 0.000000 3.051212 2.435040 4.844368 4.385637 1.481056 2.454533 2.541820 2.910069 1.533097 0.000000 4.711356 4.331666 4.153884 3.087716 1.478832 2.483685 4.353431 3.841114 3.824452 2.429543 0.000000 4.294519 4.786854 1.409042 1.247984 2.499304 1.526748 3.854385 2.480570 4.363058 3.821258 2.974710 0.000000 2.600392 4.383290 2.480773 3.266451 2.168671 1.118933 2.797221 2.175205 3.350512 2.773351 2.827795 2.140530 0.000000 2.129320 2.672170 5.041716 5.506000 3.939958 3.509332 1.114093 2.172732 2.189914 3.497769 5.386624 4.649841 3.820019 0.000000 2.609228 4.068923 2.647888 3.721931 3.437081 2.189844 2.163600 1.102485 3.489365 3.913108 4.658725 2.691340 2.476432 2.520250 0.000000 3.369658 2.754915 3.435177 3.259274 2.725298 2.177950 2.151667 1.104861 2.790143 3.268220 4.091063 2.709929 3.084704 2.461750 1.805693 0.000000 2.661083 2.126015 6.150590 6.099253 3.455232 3.905912 2.183922 3.485627 1.115991 2.155520 4.583006 5.377382 4.079782 2.584361 4.314631 3.832153 0.000000 2.796466 3.375822 5.027770 4.945097 2.160099 2.793689 2.865660 3.395035 2.150166 1.121641 2.728594 4.214989 2.646428 3.880851 4.222499 4.024690 2.359056 0.000000 4.070563 2.565502 5.750592 4.933174 2.103977 3.392114 3.479473 3.876570 2.148794 1.104508 2.619823 4.597975 3.787101 4.304018 4.929131 4.026214 2.526047 1.799123 0.000000 5.409889 4.981512 3.820416 2.375023 2.124571 2.750783 4.980036 4.153432 4.639697 3.385975 1.100504 2.627899 3.209160 5.964725 4.849513 4.272115 5.508847 3.762198 3.597341 0.000000 5.373392 4.356105 5.215862 3.897975 2.112200 3.419365 4.910145 4.597322 4.049841 2.620638 1.104242 3.966184 3.823924 5.887948 5.523539 4.707234 4.693494 3.015429 2.324069 1.780147 0.000000 4.649030 5.022954 4.300589 3.744456 2.177346 2.820283 4.645804 4.266646 4.225752 2.776743 1.120377 3.398137 2.706602 5.743976 4.955427 4.756603 4.817288 2.601961 3.077864 1.808777 1.799362 0.000000 0.991038 3.977436 5.458804 6.317156 4.219008 3.837346 2.033265 3.285966 2.664720 3.387019 5.321351 5.241735 3.472512 2.410390 3.531850 4.138938 2.410759 3.006233 4.265459 6.129086 5.852780 5.205748 0.000000 3.983202 0.991779 6.333516 5.864892 3.951790 4.349233 2.675171 3.439644 2.024637 3.301894 5.287187 5.440412 5.021819 2.435586 4.282226 3.068092 2.387474 4.126165 3.483567 5.911649 5.346836 5.945652 4.067939 0.000000 5.453690 6.560746 0.995548 2.381493 4.444258 3.267782 5.260929 3.827588 6.104282 5.696913 4.744897 1.968802 3.437624 5.888128 3.449063 4.086197 7.073061 5.937650 6.537289 4.204256 5.773891 4.944183 6.441504 7.082916 0.000000 1.3129100 0.6996275 0.5774743 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4643 LenP2D= 16220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.70D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -629.087604797741 -629.183344951148 -0.095740153407 -629.274297922235 -0.090952971087 -628.502152551857 0.772145370378 -629.293650305689 -0.791497753833 -629.378322642280 -0.084672336590 -629.381293506389 -0.002970864110 -629.381526038133 -0.000232531744 -629.381550913731 -0.000024875598 -629.381577793720 -0.000026879989 -629.381576914302 0.000000879417 -629.381578059899 -0.000001145597 -629.381578067069 -0.000000007170 -629.381578084951 -0.000000017882 -629.381578085664 -0.000000000713 -629.381578085683 -0.000000000019 -629.381578085678 0.000000000005 -629.381578086 17 6.273600830000e+02 -3.073373137025e+03 1.017615407436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255910. IVT= 85176 IEndB= 85176 NGot= 2818572288 MDV= 2760904567 LenX= 2760904567 LenY= 2760882810 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03802494e+00 7.91615028e-01 -5.85852306e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014732660 0.014607627 -0.024756188 -0.009910657 -0.021754834 0.018672913 -0.009689084 0.026108756 -0.018903540 -0.022184023 -0.019697374 0.030609703 0.006705793 -0.004782904 0.003293394 0.006509685 -0.009895644 0.002015320 -0.008914030 -0.003996725 0.010189866 0.003030228 0.006407596 -0.001063650 -0.003915152 -0.003840002 -0.009443206 -0.000569495 0.000965911 0.014378114 -0.002640570 -0.005513955 0.006449092 0.019327525 -0.003667108 -0.011094677 -0.000331126 0.009209855 -0.009824642 0.006185414 0.002391291 0.012822739 -0.000292589 0.004869188 -0.002719488 0.001363518 -0.005374476 0.002818239 0.010248053 0.002456740 -0.011735712 0.005177228 0.005180396 -0.012792784 0.001098601 -0.004562623 0.001509862 -0.004558784 0.002949837 0.004223605 0.004331328 -0.003930366 0.000994343 -0.000316664 0.002823234 -0.015491318 0.014820707 0.000958736 -0.008515318 0.010077827 0.007337118 0.012387390 -0.010821073 0.000749727 0.005975942 0.030609703 0.010544765 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -629.395799822131 -629.395840617582 -0.000040795451 -629.395839784795 0.000000832787 -629.395841405200 -0.000001620406 -629.395841426598 -0.000000021398 -629.395841433351 -0.000000006753 -629.395841433649 -0.000000000299 -629.395841433704 -0.000000000054 -629.395841433724 -0.000000000021 -629.395841434 9 6.265434257809e+02 -3.047938596672e+03 1.005455901953e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255910. IVT= 85176 IEndB= 85176 NGot= 2818572288 MDV= 2760904567 LenX= 2760904567 LenY= 2760882810 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807046 -18.773027 -18.767025 -18.765356 -13.990117 -10.033722 -9.964870 -9.962386 -9.943661 -9.922353 -9.903854 -9.901650 -1.013797 -0.945434 -0.933679 -0.931900 -0.844753 -0.724265 -0.702217 -0.638405 -0.601203 -0.570536 -0.544579 -0.503768 -0.476329 -0.462999 -0.445937 -0.437002 -0.420482 -0.405662 -0.394771 -0.380466 -0.367020 -0.359947 -0.349350 -0.337241 -0.330211 -0.329453 -0.316372 -0.305348 -0.294362 -0.278604 -0.272120 -0.242510 -0.228439 -0.221297 -0.160209 -0.050696 0.021155 0.031110 0.039629 0.085461 0.095214 0.099908 0.109249 0.122512 0.126614 0.136363 0.146352 0.152203 0.156641 0.163442 0.177754 0.179546 0.189165 0.191704 0.196061 0.214668 0.222031 0.228425 0.241059 0.265005 0.267328 0.284013 0.302709 0.323377 0.328461 0.347079 0.352539 0.370531 0.379207 0.388156 0.396124 0.404122 0.422878 0.440136 0.451617 0.458487 0.468302 0.496069 0.508606 0.526931 0.561814 0.585029 0.603948 0.622225 0.651454 0.659498 0.674366 0.717605 0.751000 0.771718 0.795059 0.807381 0.813095 0.840739 0.852882 0.869940 0.889750 0.907347 0.933635 0.964986 0.977114 0.993832 1.003476 1.020953 1.041591 1.052483 1.062905 1.088562 1.122357 1.145932 1.187971 1.204629 1.240037 1.266415 1.311155 1.380761 1.435740 1.558552 1.599575 1.693369 1.740035 1.769759 22.393699 22.493984 22.575020 22.592674 22.624311 22.648683 22.669948 31.561719 41.462167 41.491048 41.513212 41.544955 29.116054 29.118528 29.118260 29.116855 22.048989 15.956466 15.959568 15.959200 15.957489 15.957004 15.955527 15.957099 2.505408 2.432212 2.853769 2.594077 1.769127 1.600344 1.643109 1.582482 1.632028 1.492019 1.787888 1.581263 1.538898 1.391310 1.377814 1.445875 1.411372 2.097014 1.559882 1.315744 1.574624 1.374410 1.828072 1.253650 1.544955 1.970509 1.456965 1.476098 1.829902 2.196046 2.369672 2.199611 2.421264 2.227030 1.716232 2.312457 1.744958 1.343150 1.587907 1.331919 1.370496 1.445256 1.717142 1.846933 1.588790 1.744925 1.623416 1.644087 1.722552 1.453000 1.342467 1.411539 1.633577 1.407365 1.670011 1.703376 1.530812 1.658893 1.903691 1.551558 1.354838 1.574948 2.261913 1.504334 1.847909 2.138996 2.105517 2.110646 1.797882 1.929272 1.858820 1.686361 1.903574 2.090625 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13237 0.85945 0.94475 0.92668 1.08081 1.29761 1.05358 0.31660 0.51433 0.32237 1.13238 0.85941 0.94757 0.92782 1.23146 1.19868 0.99836 0.42375 0.44484 0.26072 1.13238 0.85935 0.95434 0.89231 1.07334 1.12647 1.24138 0.29019 0.36392 0.48756 1.13254 0.85914 0.97854 0.85112 1.19868 1.15259 1.02310 0.35249 0.34648 0.32089 1.15937 0.83089 0.82822 0.76947 0.89376 0.91052 1.21188 0.05600 0.06579 0.37250 1.17432 0.81406 0.73171 0.58452 0.84830 0.82730 0.93539 0.01757 -0.02277 0.14959 1.17449 0.81402 0.74231 0.58410 0.92160 0.86855 0.74233 0.14014 0.09710 0.07729 1.17425 0.81412 0.72613 0.63909 0.84714 0.92189 0.90825 0.04036 0.19914 0.16456 1.17447 0.81401 0.74164 0.58723 0.92714 0.87365 0.73717 0.17148 0.05834 0.03366 1.17431 0.81415 0.73266 0.62614 0.79719 0.93236 0.91216 0.03378 0.17509 0.18045 1.17427 0.81431 0.73277 0.70528 0.92156 0.87093 0.89143 0.19906 0.15333 0.18002 1.17471 0.81378 0.80982 0.26851 0.89916 0.76808 0.74557 0.14698 0.09944 0.15833 0.50392 0.24027 0.51755 0.26021 0.50980 0.24252 0.50671 0.25505 0.51629 0.29602 0.50796 0.31171 0.51256 0.25029 0.51082 0.22121 0.51294 0.26392 0.50879 0.30910 0.48968 0.17330 0.49113 0.17632 0.47374 0.14824 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N C C C C C C C H H H H H H H H H H H H H -0.448552 -0.425006 -0.421243 -0.215579 -0.098376 -0.059980 -0.161921 -0.434930 -0.118786 -0.378278 -0.642958 0.115626 0.255810 0.222243 0.247674 0.238238 0.187698 0.180333 0.237153 0.267978 0.223145 0.182113 0.337016 0.332554 0.378028 0.00000 1.28055308e+00 7.74319646e-01 -4.55824601e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2548 1.9681 -1.1586 3.9762 -56.9257 -74.6140 -72.6808 -0.6572 2.2590 9.2910 11.1478 -6.5405 -4.6073 -0.6572 2.2590 9.2910 20.7085 -9.0759 16.7192 -7.6973 42.6415 -1.4110 14.2205 6.8671 3.9320 -3.8598 -1230.6415 -754.6175 -341.9255 -46.3570 5.3970 5.1641 5.4055 -1.9363 -17.2625 -341.4366 -278.4337 -201.2769 11.3934 -23.8339 17.4083 0 -629.3958414 6.841E-9 3.381E-5 8.2881027,-4.8626763,-3.4254263,-0.4885943,1.6795422,6.9076183 C01 [X(C7H13N1O4)] 1.2805531 0.7743196 -0.4558246 @ -0.000002295 0.000010327 -0.000006613 -0.000002368 0.000025212 0.000002566 -0.000003047 0.000041729 -0.000022350 0.000009291 0.000023971 -0.000019469 -0.000010209 0.000028063 0.000109010 -0.000003838 0.000094684 -0.000003560 0.000015968 0.000028206 0.000025299 -0.000059074 -0.000019116 -0.000043647 -0.000008900 -0.000038237 -0.000018764 0.000098837 0.000010666 -0.000044899 -0.000072504 -0.000081576 -0.000093866 0.000021160 -0.000102653 0.000034041 -0.000002440 -0.000024219 0.000009917 -0.000006716 -0.000000440 -0.000022534 0.000011694 0.000006104 0.000023025 0.000016254 -0.000012298 0.000003266 -0.000005080 0.000010093 0.000008152 -0.000008716 -0.000005189 0.000014129 -0.000001338 0.000006111 0.000003723 0.000016886 -0.000002670 0.000008133 0.000006257 0.000013903 -0.000001633 0.000011784 0.000007594 0.000026723 -0.000011205 -0.000002269 0.000008946 0.000001161 -0.000012003 -0.000019991 -0.000011562 -0.000005992 0.000020399 162.07919999999996 AuxInfo=1/0/N:11,8,10,6,7,9,12,5,1,2,3,4/CRV:7.3,12.1/rA:25OOOO1NCCCCCCC3HHHHHHHHHHHHH/rB:;;;;s5;s1;s6s7;s2s7;s5s9;s5;s3s4s6;s6;s7;s8;s8;s9;s10;s10;s11;s11;s11;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000161850 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.07919999999996 0 1 AuxInfo=1/0/N:11,8,10,6,7,9,12,5,1,2,3,4/CRV:7.3,12.1/rA:25OOOO1NCCCCCCC3HHHHHHHHHHHHH/rB:;;;;s5;s1;s6s7;s2s7;s5s9;s5;s3s4s6;s6;s7;s8;s8;s9;s10;s10;s11;s11;s11;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9412.inp" -scrdir="/scratch/" chk=000161850-Freq.chk nprocshared=8 mem=21GB #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 000161850 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 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000163 0.000053 0.018852 0.006835 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.890838e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 786.5434293615 146 340 146 47 47 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.07919999999996 AuxInfo=1/0/N:11,8,10,6,7,9,12,5,1,2,3,4/CRV:7.3,12.1/rA:25OOOO1NCCCCCCC3HHHHHHHHHHHHH/rB:;;;;s5;s1;s6s7;s2s7;s5s9;s5;s3s4s6;s6;s7;s8;s8;s9;s10;s10;s11;s11;s11;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.776861 0.000000 4.473648 5.806464 0.000000 5.402773 5.162172 2.318301 0.000000 3.565263 3.054511 3.701260 2.927531 0.000000 2.951370 3.668618 2.398166 2.508439 1.478481 0.000000 1.476039 2.486716 4.351496 4.767231 2.950474 2.543987 0.000000 2.411214 3.072878 2.989290 3.395075 2.487185 1.558148 1.529557 0.000000 2.485860 1.470739 5.222039 5.031875 2.530048 2.956631 1.549693 2.534876 0.000000 3.051212 2.435040 4.844368 4.385636 1.481055 2.454532 2.541820 2.910069 1.533097 0.000000 4.711356 4.331666 4.153883 3.087716 1.478833 2.483684 4.353430 3.841113 3.824452 2.429543 0.000000 4.294520 4.786854 1.409042 1.247985 2.499304 1.526748 3.854385 2.480570 4.363058 3.821258 2.974710 0.000000 2.600392 4.383290 2.480774 3.266452 2.168672 1.118933 2.797221 2.175205 3.350512 2.773351 2.827795 2.140531 0.000000 2.129320 2.672170 5.041716 5.506000 3.939958 3.509332 1.114094 2.172733 2.189914 3.497769 5.386624 4.649842 3.820019 0.000000 2.609229 4.068923 2.647887 3.721931 3.437081 2.189844 2.163600 1.102486 3.489366 3.913108 4.658724 2.691339 2.476432 2.520250 0.000000 3.369659 2.754914 3.435177 3.259275 2.725298 2.177951 2.151667 1.104861 2.790143 3.268220 4.091063 2.709929 3.084705 2.461750 1.805694 0.000000 2.661083 2.126015 6.150589 6.099253 3.455232 3.905912 2.183921 3.485627 1.115991 2.155520 4.583006 5.377382 4.079782 2.584361 4.314631 3.832153 0.000000 2.796466 3.375823 5.027770 4.945097 2.160099 2.793689 2.865660 3.395034 2.150167 1.121641 2.728594 4.214989 2.646427 3.880852 4.222499 4.024690 2.359057 0.000000 4.070563 2.565502 5.750593 4.933175 2.103977 3.392115 3.479473 3.876570 2.148794 1.104508 2.619823 4.597976 3.787102 4.304018 4.929132 4.026214 2.526047 1.799124 0.000000 5.409888 4.981511 3.820416 2.375023 2.124571 2.750783 4.980035 4.153431 4.639696 3.385975 1.100503 2.627899 3.209161 5.964725 4.849513 4.272115 5.508846 3.762198 3.597341 0.000000 5.373392 4.356105 5.215863 3.897975 2.112201 3.419365 4.910145 4.597322 4.049841 2.620637 1.104243 3.966184 3.823924 5.887948 5.523539 4.707234 4.693494 3.015429 2.324069 1.780147 0.000000 4.649029 5.022954 4.300589 3.744456 2.177346 2.820282 4.645803 4.266646 4.225752 2.776742 1.120377 3.398136 2.706602 5.743976 4.955427 4.756603 4.817287 2.601960 3.077864 1.808777 1.799363 0.000000 0.991037 3.977436 5.458804 6.317156 4.219008 3.837345 2.033265 3.285966 2.664721 3.387020 5.321351 5.241734 3.472511 2.410390 3.531850 4.138937 2.410759 3.006233 4.265460 6.129085 5.852780 5.205748 0.000000 3.983202 0.991779 6.333516 5.864892 3.951790 4.349233 2.675171 3.439644 2.024637 3.301894 5.287188 5.440412 5.021820 2.435586 4.282226 3.068092 2.387474 4.126166 3.483568 5.911649 5.346837 5.945652 4.067939 0.000000 5.453690 6.560746 0.995548 2.381493 4.444258 3.267782 5.260929 3.827588 6.104283 5.696913 4.744897 1.968802 3.437624 5.888129 3.449063 4.086198 7.073061 5.937650 6.537289 4.204256 5.773891 4.944183 6.441503 7.082917 0.000000 C7H13NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.07919999999996 AuxInfo=1/0/N:11,8,10,6,7,9,12,5,1,2,3,4/CRV:7.3,12.1/rA:25OOOO1NCCCCCCC3HHHHHHHHHHHHH/rB:;;;;s5;s1;s6s7;s2s7;s5s9;s5;s3s4s6;s6;s7;s8;s8;s9;s10;s10;s11;s11;s11;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3129101 0.6996275 0.5774743 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= 4851 NPrTT= 24601 LenC2= 4643 LenP2D= 16220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.70D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -629.109897934002 -629.201550981162 -0.091653047160 -629.283243222964 -0.081692241803 -628.483378168236 0.799865054728 -629.308000422812 -0.824622254576 -629.393498542343 -0.085498119531 -629.395522033790 -0.002023491447 -629.395888204100 -0.000366170310 -629.395916662536 -0.000028458435 -629.395849502572 0.000067159963 -629.395848966542 0.000000536030 -629.395849761842 -0.000000795300 -629.395849774117 -0.000000012275 -629.395849812967 -0.000000038850 -629.395849813563 -0.000000000595 -629.395849813613 -0.000000000050 -629.395849813621 -0.000000000008 -629.395849814 17 6.265433847075e+02 -3.047938502510e+03 1.005455838627e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255570. IVT= 84836 IEndB= 84836 NGot= 2818572288 MDV= 2760904907 LenX= 2760904907 LenY= 2760883150 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= 10731 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 2818571888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178128. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.97D-15 1.28D-09 XBig12= 9.69D+01 4.34D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.97D-15 1.28D-09 XBig12= 2.12D+01 1.12D+00. 75 vectors produced by pass 2 Test12= 5.97D-15 1.28D-09 XBig12= 3.97D-02 4.16D-02. 75 vectors produced by pass 3 Test12= 5.97D-15 1.28D-09 XBig12= 2.56D-05 5.24D-04. 44 vectors produced by pass 4 Test12= 5.97D-15 1.28D-09 XBig12= 2.32D-09 4.28D-06. 3 vectors produced by pass 5 Test12= 5.97D-15 1.28D-09 XBig12= 2.14D-13 4.52D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 347 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.118 1.003 92.551 2.429 0.857 81.302 153.549 4.991 156.345 8.791 20.214 146.345 (Enter /mnt/data/applications/G09/g09/l716.exe) PT691.100S Tue Sep 5 08:38:03 2017 -18.80705 -18.77303 -18.76702 -18.76536 -13.99011 -10.03373 -9.96487 -9.96239 -9.94366 -9.92235 -9.90385 -9.90165 -1.01380 -0.94543 -0.93368 -0.93190 -0.84475 -0.72426 -0.70222 -0.63841 -0.60120 -0.57054 -0.54458 -0.50377 -0.47633 -0.46300 -0.44594 -0.43700 -0.42048 -0.40566 -0.39477 -0.38047 -0.36702 -0.35995 -0.34935 -0.33724 -0.33021 -0.32945 -0.31637 -0.30535 -0.29436 -0.27860 -0.27212 -0.24251 -0.22844 -0.22130 -0.16020 -0.05070 0.02116 0.03111 0.03963 0.08546 0.09521 0.09991 0.10925 0.12251 0.12661 0.13635 0.14635 0.15220 0.15664 0.16344 0.17775 0.17954 0.18916 0.19170 0.19606 0.21467 0.22202 0.22842 0.24106 0.26499 0.26732 0.28401 0.30270 0.32336 0.32845 0.34707 0.35254 0.37054 0.37920 0.38814 0.39612 0.40410 0.42287 0.44013 0.45161 0.45850 0.46831 0.49606 0.50861 0.52692 0.56181 0.58503 0.60393 0.62223 0.65145 0.65950 0.67436 0.71762 0.75101 0.77171 0.79505 0.80737 0.81307 0.84073 0.85289 0.86994 0.88975 0.90734 0.93364 0.96498 0.97711 0.99382 1.00348 1.02095 1.04159 1.05248 1.06290 1.08856 1.12236 1.14593 1.18797 1.20463 1.24003 1.26642 1.31116 1.38076 1.43574 1.55856 1.59957 1.69338 1.74003 1.76977 22.39369 22.49398 22.57502 22.59267 22.62431 22.64868 22.66995 31.56173 41.46216 41.49105 41.51321 41.54495 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N C C C C C C C H H H H H H H H H H H H H -0.448542 -0.425039 -0.421204 -0.215546 -0.098380 -0.059882 -0.162001 -0.434911 -0.118716 -0.378363 -0.642969 0.115508 0.255797 0.222255 0.247691 0.238222 0.187719 0.180340 0.237164 0.267984 0.223154 0.182110 0.337021 0.332555 0.378030 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O N C C C C C C C -0.111520 -0.092483 -0.043174 -0.215546 -0.098380 0.195914 0.060254 0.051002 0.069004 0.039142 0.030280 0.115508 0.00000 -1.23712727e+00 -7.99913914e-01 -5.25965507e-01 1.06118337e+02 1.00252454e+00 9.25513948e+01 2.42941100e+00 8.57259911e-01 8.13017757e+01 -1.8315 -0.0005 -0.0004 0.0007 8.5259 14.9699 42.3748 66.1932 107.0204 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.2395 66.1360 106.8924 158.2074 180.0402 208.6412 228.0764 234.6209 246.9465 275.0823 284.2471 337.2896 351.8870 399.9640 427.0837 445.9022 480.1094 571.8075 579.0376 601.8869 686.7237 739.7571 772.7551 832.7357 869.7607 902.1734 932.2429 971.2200 1017.3287 1032.0615 1038.5193 1060.8721 1077.6186 1096.6512 1118.9898 1145.4763 1161.8461 1185.6885 1205.7979 1238.9498 1256.2933 1279.0775 1287.7589 1298.4992 1328.8448 1349.9511 1355.4800 1369.3597 1382.2086 1403.1138 1431.2523 1432.4673 1457.1425 1476.0877 1488.1808 1669.0013 2840.8681 2855.4173 2877.2399 2914.2348 2929.9000 3026.3243 3040.3023 3045.6320 3099.5260 3110.3256 3516.1245 3543.6222 3551.8828 9.9440 5.3416 3.7434 4.7395 3.5217 2.5785 3.4366 1.2516 1.3563 1.1060 3.4854 2.6200 3.0397 2.6040 2.7065 4.7994 3.8059 3.9666 1.7919 2.6173 3.7944 3.1627 4.4264 2.9944 3.3143 2.9862 2.3829 4.9342 2.3634 2.5887 2.5115 2.1393 1.9568 1.7025 1.3882 1.6783 1.2955 1.6061 1.2323 1.4081 1.4676 1.9319 1.4663 1.1761 1.4855 1.4442 1.5535 1.5196 1.3841 1.7805 1.0945 1.1604 1.1064 1.0720 1.0455 8.6601 1.0689 1.0608 1.0779 1.0831 1.0855 1.0601 1.0747 1.0872 1.1034 1.0982 1.0640 1.0660 1.0661 0.0105 0.0138 0.0252 0.0699 0.0673 0.0661 0.1053 0.0406 0.0487 0.0493 0.1659 0.1756 0.2218 0.2454 0.2909 0.5622 0.5169 0.7641 0.3540 0.5586 1.0543 1.0197 1.5573 1.2234 1.4772 1.4320 1.2202 2.7422 1.4412 1.6246 1.5959 1.4186 1.3388 1.2064 1.0241 1.2975 1.0304 1.3303 1.0557 1.2735 1.3647 1.8622 1.4327 1.1684 1.5455 1.5506 1.6817 1.6789 1.5580 2.0653 1.3210 1.4029 1.3841 1.3761 1.3642 14.2131 5.0824 5.0957 5.2574 5.4194 5.4904 5.7206 5.8530 5.9419 6.2454 6.2597 7.7504 7.8869 7.9244 0.6851 0.2389 5.9702 5.8844 0.8927 6.0517 0.5958 50.2745 47.4162 195.0200 9.3515 18.6275 5.4236 20.2234 10.8813 2.1164 4.9723 27.9359 56.0157 52.8079 49.7684 26.9855 3.2969 6.0371 28.3329 7.7772 14.2813 49.2933 312.7349 18.9679 85.2073 20.0223 24.1473 1.5721 5.9403 35.1778 53.9362 21.9747 33.9533 2.5422 9.1045 7.6358 24.5004 3.0452 7.1221 10.4742 14.2328 0.9256 1.6202 8.5112 15.2861 2.0797 20.6911 7.9167 26.2695 214.8388 41.0255 135.2513 62.1858 109.2668 90.4349 17.8411 30.8428 27.9467 8.2772 11.9308 24.4551 4.8640 3.0387 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.04 0.11 -0.14 0.01 -0.13 0.07 -0.19 -0.25 0.43 0.19 0.22 -0.39 0.00 0.02 0.05 0.01 0.03 0.01 0.01 -0.01 -0.09 0.00 -0.03 -0.07 0.00 -0.02 0.03 -0.02 0.03 0.08 -0.05 0.05 0.01 0.02 0.01 -0.01 0.02 0.07 -0.01 0.01 -0.08 -0.16 0.02 -0.01 -0.12 -0.03 -0.09 -0.04 -0.01 0.01 0.04 -0.03 0.10 0.07 -0.02 0.02 0.15 -0.04 0.07 -0.03 -0.08 0.03 0.03 -0.11 0.04 0.01 0.05 0.12 -0.15 0.01 -0.16 0.02 -0.15 -0.20 0.36 -0.10 0.13 -0.11 0.22 -0.07 0.15 0.08 0.06 0.12 -0.16 0.04 0.17 0.01 -0.03 -0.11 0.01 -0.03 -0.06 -0.02 0.00 -0.06 -0.01 -0.06 -0.11 0.02 0.01 0.10 -0.03 0.00 0.03 -0.02 -0.10 -0.24 -0.03 0.02 0.08 0.10 -0.04 -0.05 -0.01 -0.05 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