Gaussian 09 GINC-KIMIK2132 CBGUSER 000084278 EM64L-G09RevD.01 14-Jun-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 122.0584 0 1 AuxInfo=1/0/N:6,7,9,5,8,4,2,3,1/E:(1,2)/CRV:5.3,8.1/rA:20OOO1NCCCC3CHHHHHHHHHHH/rB:;;;s1;s5;s5;s1s3s4;s2s4;s5;s6;s6;s6;s7;s7;s7;s4;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11603.inp" -scrdir="/scratch/" chk=000084278.chk nprocshared=8 mem=31GB #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 000084278 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 5 8 9 20 8 8 9 17 6 7 10 11 12 13 14 15 16 18 19 1.432 1.3661 1.4171 0.9721 1.2267 1.3796 1.4441 1.0154 1.5211 1.5212 1.0972 1.0941 1.0953 1.0955 1.0951 1.0939 1.0958 1.0937 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 9 8 8 9 1 1 1 6 6 7 5 5 5 11 11 12 5 5 5 14 14 15 1 1 3 2 2 2 4 4 18 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 8 20 9 17 17 6 7 10 7 10 10 11 12 13 12 13 13 14 15 16 15 16 16 3 4 4 4 18 19 18 19 19 115.8152 106.8781 123.1251 118.3901 118.4723 109.2136 109.2234 108.7445 111.8704 107.9241 109.8063 111.4305 110.3501 110.8732 108.6429 108.7352 106.6604 110.8429 112.5093 110.8791 107.2062 108.3693 106.8266 124.6928 109.7552 125.5517 109.1837 109.3178 109.1662 110.6299 108.5801 109.9375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 20 20 20 9 9 17 17 8 8 8 17 17 17 1 1 1 7 7 7 10 10 10 1 1 1 6 6 6 10 10 10 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 9 9 9 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 7 10 3 4 4 18 19 1 3 1 3 2 18 19 2 18 19 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 178.6745 -58.6896 61.1306 -29.9968 150.1551 -52.1947 68.9541 -170.7554 179.9972 0.1508 -1.3107 178.8428 89.4291 -30.9181 -151.6449 -89.262 150.3909 29.6641 -178.7848 -57.9972 59.9525 60.1773 -179.0351 -61.0853 -60.7253 60.0624 178.0121 -173.6743 66.2992 -53.2679 -52.6422 -172.6686 67.7643 67.162 -52.8644 -172.4315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 120 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2806 LenP2D= 9981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 5.34D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00362 0.00443 0.00554 0.00744 0.01534 0.01859 0.02474 0.03764 0.05148 0.05527 0.05667 0.05738 0.05781 0.06586 0.06912 0.07643 0.08159 0.11633 0.13862 0.14609 0.15431 0.15872 0.15916 0.15997 0.16021 0.16231 0.16466 0.17340 0.18679 0.21167 0.22625 0.23953 0.25318 0.25980 0.28447 0.31066 0.32826 0.33963 0.34157 0.34190 0.34240 0.34384 0.34410 0.34500 0.34658 0.34741 0.38916 0.42689 0.45025 0.46007 0.50228 0.53254 0.89043 RFO step: Lambda=-6.16034936D-08. 1 2 3 0.00173834 0.00000186 0.00000000 0.00000145 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2.84991 2.63804 2.75773 1.87650 2.38924 2.61217 2.76765 1.92830 2.89124 2.90037 2.08971 2.08814 2.08490 2.08678 2.08915 2.08428 2.08732 2.09034 2.07784 2.02791 1.87745 2.07343 2.06764 2.11690 1.83437 1.90331 1.86387 1.99137 1.94415 1.92018 1.91720 1.93464 1.93267 1.89353 1.89161 1.89314 1.91786 1.93258 1.93061 1.88664 1.89087 1.90424 2.18938 1.92869 2.16511 1.98548 1.92766 1.84265 1.88678 1.89212 1.92885 2.71178 -1.42947 0.64483 -0.05002 3.09489 -1.23702 0.88823 2.97364 -3.10931 0.03554 -0.20386 2.94100 1.21824 -0.92952 -3.02094 -1.68030 2.45512 0.36371 -3.11547 -1.02309 1.07896 1.08359 -3.10720 -1.00516 -1.10342 0.98897 3.09101 -3.11771 1.08252 -1.03076 -1.07296 3.12726 1.01399 1.12667 -0.95629 -3.06956 0.00000 0.00011 0.00002 -0.00004 -0.00009 -0.00003 -0.00002 -0.00001 0.00004 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00004 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00002 -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 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00011 -0.00003 -0.00014 -0.00002 0.00004 -0.00004 0.00007 0.00000 0.00004 0.00005 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 0.00011 0.00007 0.00008 -0.00001 -0.00006 0.00004 0.00004 -0.00003 0.00003 -0.00002 -0.00005 0.00004 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00005 0.00006 -0.00001 0.00002 -0.00004 0.00005 -0.00001 0.00018 -0.00004 -0.00002 0.00000 -0.00019 0.00008 -0.00058 -0.00062 -0.00060 -0.00023 -0.00002 0.00072 0.00081 0.00088 -0.00058 -0.00038 0.00006 0.00027 -0.00084 -0.00090 -0.00089 -0.00152 -0.00159 -0.00157 -0.00004 -0.00004 0.00000 -0.00004 -0.00004 0.00001 -0.00002 -0.00001 0.00003 0.00050 0.00044 0.00047 0.00044 0.00038 0.00040 0.00044 0.00038 0.00040 -0.00001 0.00025 0.00001 -0.00004 -0.00008 -0.00013 0.00005 -0.00002 0.00015 0.00005 -0.00005 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 0.00005 -0.00004 0.00008 -0.00001 0.00026 -0.00011 0.00013 -0.00013 -0.00001 -0.00010 0.00014 -0.00007 -0.00011 0.00004 0.00000 0.00002 -0.00006 0.00007 -0.00003 0.00005 -0.00003 0.00000 0.00002 0.00004 -0.00006 -0.00007 -0.00010 0.00006 0.00003 0.00002 0.00007 -0.00062 -0.00069 -0.00080 0.00014 -0.00013 0.00003 -0.00006 0.00001 0.00012 -0.00015 0.00027 0.00001 -0.00100 -0.00084 -0.00095 -0.00117 -0.00101 -0.00112 -0.00048 -0.00040 -0.00049 -0.00044 -0.00036 -0.00045 -0.00019 -0.00011 -0.00020 0.00012 0.00005 0.00003 0.00028 0.00022 0.00019 0.00009 0.00002 0.00000 -0.00012 0.00023 -0.00014 -0.00005 -0.00004 -0.00018 0.00011 -0.00003 0.00019 0.00010 -0.00003 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00008 0.00016 0.00003 0.00016 -0.00002 0.00020 -0.00007 0.00017 -0.00016 0.00002 -0.00012 0.00009 -0.00003 -0.00013 0.00004 -0.00001 0.00004 -0.00005 0.00004 -0.00008 0.00011 -0.00004 0.00002 -0.00002 0.00009 -0.00007 0.00010 -0.00014 0.00004 0.00002 -0.00017 0.00015 -0.00120 -0.00131 -0.00140 -0.00009 -0.00015 0.00076 0.00076 0.00089 -0.00047 -0.00053 0.00033 0.00027 -0.00184 -0.00175 -0.00184 -0.00269 -0.00260 -0.00270 -0.00053 -0.00044 -0.00049 -0.00048 -0.00040 -0.00045 -0.00021 -0.00012 -0.00017 0.00062 0.00049 0.00049 0.00073 0.00059 0.00060 0.00053 0.00040 0.00040 2.84979 2.63827 2.75759 1.87645 2.38920 2.61199 2.76777 1.92827 2.89143 2.90047 2.08968 2.08813 2.08489 2.08681 2.08915 2.08429 2.08733 2.09035 2.07785 2.02799 1.87760 2.07346 2.06781 2.11687 1.83457 1.90324 1.86404 1.99121 1.94417 1.92006 1.91729 1.93461 1.93255 1.89357 1.89160 1.89319 1.91781 1.93262 1.93053 1.88676 1.89083 1.90426 2.18936 1.92878 2.16504 1.98559 1.92752 1.84269 1.88680 1.89195 1.92900 2.71058 -1.43078 0.64343 -0.05011 3.09474 -1.23626 0.88899 2.97453 -3.10978 0.03501 -0.20352 2.94127 1.21641 -0.93127 -3.02278 -1.68298 2.45253 0.36101 -3.11600 -1.02353 1.07847 1.08311 -3.10760 -1.00561 -1.10363 0.98885 3.09084 -3.11709 1.08301 -1.03026 -1.07224 3.12786 1.01459 1.12720 -0.95589 -3.06916 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000020 0.007776 0.001738 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.023572e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 5 8 9 20 8 8 9 17 6 7 10 11 12 13 14 15 16 18 19 1.5081 1.396 1.4593 0.993 1.2643 1.3823 1.4646 1.0204 1.53 1.5348 1.1058 1.105 1.1033 1.1043 1.1055 1.103 1.1046 1.1062 1.0995 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 9 8 8 9 1 1 1 6 6 7 5 5 5 11 11 12 5 5 5 14 14 15 1 1 3 2 2 2 4 4 18 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 8 20 9 17 17 6 7 10 7 10 10 11 12 13 12 13 13 14 15 16 15 16 16 3 4 4 4 18 19 18 19 19 116.1907 107.5697 118.7989 118.4672 121.2892 105.1019 109.0518 106.792 114.0971 111.3914 110.0185 109.8477 110.8466 110.734 108.4912 108.381 108.4692 109.8853 110.7286 110.6156 108.0967 108.3387 109.1048 125.4422 110.5058 124.0517 113.7598 110.4466 105.5762 108.1043 108.4106 110.515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 5 5 20 20 20 9 9 17 17 8 8 8 17 17 17 1 1 1 7 7 7 10 10 10 1 1 1 6 6 6 10 10 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 9 9 9 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 6 7 10 3 4 4 18 19 1 3 1 3 2 18 19 2 18 19 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 155.3735 -81.9028 36.9462 -2.8661 177.3239 -70.8758 50.8919 170.3773 -178.1503 2.0365 -11.6801 168.5068 69.8003 -53.2576 -173.087 -96.2738 140.6683 20.8389 -178.5035 -58.6186 61.8197 62.0853 -178.0297 -57.5914 -63.2211 56.6638 177.1021 -178.6317 62.0236 -59.0579 -61.4763 179.179 58.0975 64.5532 -54.7915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 122.0584 AuxInfo=1/0/N:6,7,9,5,8,4,2,3,1/E:(1,2)/CRV:5.3,8.1/rA:20OOO1NCCCC3CHHHHHHHHHHH/rB:;;;s1;s5;s5;s1s3s4;s2s4;s5;s6;s6;s6;s7;s7;s7;s4;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;; 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-0.87427 -1.12801 0.21793 0.43713 1.00398 -0.05689 -0.28812 -0.28287 -0.37377 -0.03161 -0.23301 0.01244 0.08221 0.24406 0.25120 0.42546 -0.23660 0.35627 -0.08379 -0.03358 -0.03429 0.01255 0.00974 0.00279 0.03984 -0.04285 -0.00073 0.04078 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13224 0.85945 0.94060 0.87294 0.99531 1.20668 1.27476 0.14347 0.41308 0.43532 1.13229 0.85953 0.94582 0.88243 1.20716 0.97896 1.28261 0.44235 0.19869 0.48871 1.13245 0.85925 0.96958 0.83905 1.29076 1.07167 1.05020 0.43946 0.36059 0.24949 1.15910 0.83120 0.82537 0.67409 0.96015 1.15976 1.01993 0.07691 0.45083 0.22533 1.17439 0.81416 0.74955 0.49428 0.77003 0.83534 0.96386 -0.00104 0.03278 0.12904 1.17420 0.81429 0.72733 0.68227 0.88745 0.92631 0.92004 0.15452 0.21078 0.20249 1.17419 0.81431 0.72699 0.67805 0.93612 0.87715 0.92683 0.24151 0.13830 0.20925 1.17443 0.81428 0.80159 0.10950 0.84097 0.80695 0.85977 0.06947 0.13333 0.10686 1.17436 0.81438 0.75522 0.57890 0.80854 0.80761 0.98374 0.10023 0.08810 0.20271 0.51907 0.25057 0.51198 0.27315 0.51291 0.25178 0.51240 0.26769 0.51235 0.26355 0.51348 0.23008 0.51173 0.26846 0.49173 0.17490 0.51656 0.24207 0.52085 0.25464 0.49431 0.15242 -1.9590 0.7004 -1.5633 2.6023 -54.8409 -52.3500 -58.5328 6.6170 1.1336 -1.2940 0.4004 2.8912 -3.2916 6.6170 1.1336 -1.2940 -31.6505 0.8039 -4.7313 8.5829 20.2236 16.2340 1.0796 8.3042 0.6968 -6.6854 -1638.9319 -264.1646 -203.7714 78.8581 28.9216 -16.4503 -1.9933 -9.8654 -1.5618 -293.5572 -301.2227 -76.7172 -20.1732 -7.6598 5.9295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0584 AuxInfo=1/0/N:6,7,9,5,8,4,2,3,1/E:(1,2)/CRV:5.3,8.1/rA:20OOO1NCCCC3CHHHHHHHHHHH/rB:;;;s1;s5;s5;s1s3s4;s2s4;s5;s6;s6;s6;s7;s7;s7;s4;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.309588 0.000000 2.365225 3.125638 0.000000 2.282865 2.448852 2.338051 0.000000 1.508109 5.387978 2.814018 3.672771 0.000000 2.411958 6.680427 4.214496 4.657430 1.529979 0.000000 2.478135 5.516416 3.314160 4.326715 1.534810 2.571764 0.000000 1.395989 3.086086 1.264331 1.382299 2.466084 3.671517 3.170765 0.000000 3.653980 1.459327 2.806029 1.464579 4.911655 6.024302 5.435411 2.450772 0.000000 2.112069 5.433628 2.459439 3.890406 1.105825 2.190405 2.177268 2.557724 4.931610 0.000000 3.392199 7.543373 4.880719 5.650793 2.170220 1.104997 2.844243 4.550401 6.966586 2.550530 0.000000 2.642200 6.852801 4.393572 4.642874 2.181621 1.103282 3.523081 3.793934 5.985494 2.523171 1.792083 0.000000 2.668374 6.881632 4.804053 4.829253 2.180952 1.104278 2.822879 4.053068 6.266752 3.106925 1.791649 1.791251 0.000000 3.442519 6.497701 4.103360 5.373724 2.175342 2.841396 1.105528 4.145024 6.448280 2.544292 2.667457 3.850491 3.190984 0.000000 2.749673 4.797628 2.795776 4.074241 2.184140 3.521030 1.102952 2.936173 4.947625 2.492985 3.845733 4.350377 3.828718 1.787794 0.000000 2.724415 5.723844 4.013937 4.496328 2.183922 2.826233 1.104562 3.588970 5.682188 3.097026 3.202785 3.827262 2.627931 1.791833 1.798344 0.000000 2.403299 3.077045 3.222225 1.020413 3.902023 4.641044 4.538522 2.072838 2.176827 4.353172 5.703508 4.618333 4.590826 5.618200 4.454498 4.477043 0.000000 3.973575 2.116847 2.676661 2.091755 5.069421 6.191656 5.744984 2.677827 1.106158 4.851203 7.066426 6.043116 6.607827 6.668666 5.246893 6.174571 2.958319 0.000000 4.370648 2.049480 3.871903 2.090738 5.749612 6.720562 6.315910 3.347249 1.099546 5.859141 7.725102 6.602537 6.853324 7.365425 5.897114 6.439833 2.373268 1.812478 0.000000 4.160273 0.993000 2.561740 2.716631 5.004989 6.410055 5.029012 2.884835 1.997638 4.929522 7.172491 6.657311 6.718992 5.925169 4.199089 5.378524 3.507877 2.309928 2.866261 0.000000 3.8077692 0.7523149 0.6977197 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2788 LenP2D= 9857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 5.87D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -476.702269701545 -476.663894191978 0.038375509567 -476.885462735074 -0.221568543097 -476.891429976405 -0.005967241330 -476.967096634263 -0.075666657859 -476.972853030365 -0.005756396101 -476.973133646091 -0.000280615726 -476.973169713353 -0.000036067262 -476.973171172850 -0.000001459497 -476.973153145180 0.000018027670 -476.973153193923 -0.000000048743 -476.973153204859 -0.000000010936 -476.973153219424 -0.000000014564 -476.973153223530 -0.000000004106 -476.973153223683 -0.000000000153 -476.973153223677 0.000000000006 -476.973153223686 -0.000000000008 -476.973153224 17 4.754538031348e+02 -2.090036424387e+03 6.512580655498e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21045658. IVT= 57790 IEndB= 57790 NGot= 4160749568 MDV= 4140666823 LenX= 4140666823 LenY= 4140653838 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.70733635e-01 2.75539385e-01 -6.15061528e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.000016456 0.025250918 -0.025699451 0.026157669 -0.014177696 -0.018840268 0.007841521 -0.024179544 0.041184259 -0.004214238 0.016538131 0.000025178 -0.028498739 -0.018011895 0.011936070 0.004669209 0.010034364 -0.005115121 0.000767744 -0.010249464 -0.001728007 0.015712078 0.018243323 -0.022126148 -0.007729445 0.010768416 0.007922332 0.001335583 -0.001331568 0.007749416 -0.003191273 -0.003985595 0.002596993 -0.001973188 0.005610361 0.002909628 0.000244799 -0.001900792 -0.006731531 -0.005138396 -0.002630640 0.000318199 0.003656263 -0.001317601 0.005755748 -0.001327782 0.001169367 -0.007641531 -0.003956669 0.000365051 -0.004016240 -0.003114199 0.005273741 0.009304875 0.006165788 -0.000496224 -0.003443790 -0.007390269 -0.014972654 0.005639388 0.041184259 0.012155279 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -476.989924497264 -476.989940191790 -0.000015694526 -476.989939874803 0.000000316987 -476.989940368953 -0.000000494151 -476.989940411701 -0.000000042748 -476.989940420962 -0.000000009261 -476.989940422038 -0.000000001075 -476.989940422057 -0.000000000020 -476.989940422054 0.000000000003 -476.989940422 9 4.747997101955e+02 -2.069165986085e+03 6.414113693604e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21042768. IVT= 57790 IEndB= 57790 NGot= 4160749568 MDV= 4140666823 LenX= 4140666823 LenY= 4140653838 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= 6328 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 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 -18.799723 -18.759784 -18.750419 -14.033215 -10.048858 -9.985602 -9.964947 -9.894124 -9.891071 -1.008585 -0.939273 -0.924076 -0.847144 -0.722553 -0.640484 -0.629671 -0.561373 -0.533508 -0.496931 -0.465931 -0.438515 -0.415112 -0.401788 -0.399373 -0.377551 -0.368138 -0.353882 -0.348110 -0.324509 -0.318811 -0.297542 -0.289835 -0.250424 -0.240502 -0.230532 -0.226329 -0.018256 0.049872 0.061797 0.069875 0.086298 0.107390 0.110585 0.118281 0.131894 0.146502 0.155926 0.168178 0.171817 0.177619 0.185919 0.190695 0.195606 0.209029 0.250956 0.257831 0.262966 0.273095 0.281656 0.300008 0.302840 0.324617 0.327644 0.345016 0.362703 0.378272 0.382237 0.421972 0.439235 0.468226 0.488759 0.553366 0.583747 0.596891 0.633041 0.639453 0.707822 0.753134 0.767120 0.795993 0.817625 0.824924 0.845242 0.879150 0.891630 0.937400 0.953156 0.961093 1.006931 1.034505 1.037830 1.068947 1.085962 1.110001 1.114429 1.124324 1.208486 1.259011 1.266164 1.396835 1.623704 1.688479 1.724640 22.348266 22.462991 22.490844 22.621275 22.627101 31.476499 41.476140 41.519629 41.538666 29.116103 29.118810 29.117911 22.045177 15.959502 15.961573 15.961092 15.956198 15.956286 2.398571 2.473920 2.763589 2.183182 1.543656 1.752449 1.366938 1.763365 1.521508 1.497921 1.707977 1.422723 1.345772 1.394105 1.834294 1.516352 1.505679 1.389398 1.050036 1.606798 1.250242 1.904719 1.922312 2.322281 2.157490 2.349083 2.262842 2.345814 2.143808 1.696841 1.522121 1.349251 1.505520 1.089782 1.325279 1.699093 0.998637 1.465730 1.559757 1.247775 1.279898 1.099108 1.448990 1.718458 1.320837 1.772444 1.387451 1.658562 1.524359 1.529504 1.986325 1.516861 1.316810 1.951229 2.159720 1.553125 1.858947 1.951224 2.600783 2.069564 2.715271 2.600409 2.356603 2.499853 2.452344 2.171940 2.473991 2.623290 2.770701 2.502586 2.629914 2.832266 2.808627 2.851162 2.899541 2.939718 2.788659 2.891984 3.116530 2.739931 2.643668 2.819441 2.544919 2.652699 2.803711 2.625165 2.595532 2.820986 2.840087 2.985125 3.752474 4.792513 5.009602 5.264196 57.394755 57.402396 57.404781 57.373763 57.396499 80.074885 105.853376 105.847595 105.844091 4.747997101955D+02 PT1474S 2017-06-14T20:13:33.000+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 O O O N C C C C C H H H H H H H H H H H -0.273845 -0.418567 -0.262512 -0.382687 0.037616 -0.699682 -0.722703 0.282859 -0.313805 0.230358 0.214863 0.235308 0.219911 0.224097 0.256442 0.219811 0.333378 0.241369 0.224511 0.353276 0.00000 -9.98560 -9.96495 -9.89412 -9.89107 -1.00859 -0.93927 -0.92408 -0.84714 -0.72255 -0.64048 -0.62967 -0.56137 -0.53351 -0.49693 -0.46593 -0.43851 -0.41511 -0.40179 -0.39937 -0.37755 -0.36814 -0.35388 -0.34811 -0.32451 -0.31881 -0.29754 -0.28983 -0.25042 -0.24050 -0.23053 -0.22633 -0.01826 0.04987 0.06180 0.06988 0.08630 0.10739 0.11059 0.11828 0.13189 0.14650 0.15593 0.16818 0.17182 0.17762 0.18592 0.19070 0.19561 0.20903 0.25096 0.25783 0.26297 0.27309 0.28166 0.30001 0.30284 0.32462 0.32764 0.34502 0.36270 0.37827 0.38224 0.42197 0.43924 0.46823 0.48876 0.55337 0.58375 0.59689 0.63304 0.63945 0.70782 0.75313 0.76712 0.79599 0.81762 0.82492 0.84524 0.87915 0.89163 0.93740 0.95316 0.96109 1.00693 1.03450 1.03783 1.06895 1.08596 1.11000 1.11443 1.12432 1.20849 1.25901 1.26616 1.39683 1.62370 1.68848 1.72464 22.34827 22.46299 22.49084 22.62127 22.62710 31.47650 41.47614 41.51963 41.53867 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 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 -18.79972 -18.75978 -18.75042 -14.03322 -10.04886 -9.98560 -9.96495 -9.89412 -9.89107 -1.00859 -0.93927 -0.92408 -0.84714 -0.72255 -0.64048 -0.62967 -0.56137 -0.53351 -0.49693 -0.46593 -0.43851 -0.41511 -0.40179 -0.39937 -0.37755 -0.36814 -0.35388 -0.34811 -0.32451 -0.31881 -0.29754 -0.28983 -0.25042 -0.24050 -0.23053 -0.22633 -0.01826 0.04987 0.06180 0.06988 0.08630 0.10739 0.11059 0.11828 0.13189 0.14650 0.15593 0.16818 0.17182 0.17762 0.18592 0.19070 0.19561 0.20903 0.25096 0.25783 0.26297 0.27309 0.28166 0.30001 0.30284 0.32462 0.32764 0.34502 0.36270 0.37827 0.38224 0.42197 0.43924 0.46823 0.48876 0.55337 0.58375 0.59689 0.63304 0.63945 0.70782 0.75313 0.76712 0.79599 0.81762 0.82492 0.84524 0.87915 0.89163 0.93740 0.95316 0.96109 1.00693 1.03450 1.03783 1.06895 1.08596 1.11000 1.11443 1.12432 1.20849 1.25901 1.26616 1.39683 1.62370 1.68848 1.72464 22.34827 22.46299 22.49084 22.62127 22.62710 31.47650 41.47614 41.51963 41.53867 0.58055 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.08929 0.05299 0.06978 0.01824 0.02324 -0.02319 0.00221 0.00524 0.00573 0.03575 -0.00607 -0.00590 0.00950 0.02100 0.01870 -0.01267 0.00329 -0.02347 -0.00429 -0.01455 -0.00119 0.01631 -0.01907 -0.00128 -0.00229 -0.00187 -0.00335 0.00191 -0.05290 -0.01461 -0.02639 -0.01192 -0.00392 -0.00414 0.00239 0.00358 0.00790 0.00929 0.01038 0.00038 -0.00998 -0.00055 -0.00519 -0.02064 0.01009 -0.02392 0.00017 -0.00211 0.00430 -0.00513 -0.00715 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-0.17786 -0.23716 -0.34130 -0.02566 -0.26718 -0.02065 -0.00577 -0.00297 0.00141 0.14603 -0.57731 0.25798 -0.51440 -0.71070 -0.06593 0.43993 -0.71905 0.08401 -0.45690 -1.08891 0.79436 -0.68782 0.20711 0.76983 0.09599 -0.30212 -0.07630 0.23179 -0.15640 -0.27262 -0.06327 -0.15155 0.21844 -0.02179 0.28596 -0.08283 -0.01087 -0.03652 -0.01891 0.00086 0.00746 0.02802 -0.04916 -0.00410 0.01778 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13239 0.85932 0.94849 0.89789 0.97448 1.23933 1.20539 0.17449 0.44928 0.42135 1.13238 0.85947 0.94884 0.90238 1.22989 0.97463 1.22944 0.48369 0.23195 0.44964 1.13251 0.85922 0.97021 0.85780 1.27875 1.06645 1.03994 0.45429 0.36955 0.28406 1.15913 0.83118 0.82466 0.69006 0.95372 1.15053 1.01925 0.09106 0.42471 0.22731 1.17452 0.81409 0.75166 0.53386 0.73080 0.86109 0.92587 0.00871 0.03495 0.12941 1.17423 0.81432 0.72674 0.68901 0.88415 0.90959 0.92388 0.15309 0.19361 0.21386 1.17424 0.81434 0.72745 0.68048 0.93163 0.86453 0.92152 0.22819 0.12606 0.20892 1.17454 0.81437 0.80304 0.12741 0.82553 0.80472 0.83425 0.04945 0.13145 0.10545 1.17445 0.81436 0.75272 0.59360 0.80116 0.78006 0.98055 0.11580 0.08242 0.21993 0.51309 0.25031 0.50786 0.28306 0.50922 0.25774 0.50860 0.26920 0.50780 0.27949 0.50868 0.24088 0.50817 0.27303 0.48904 0.18160 0.51206 0.25369 0.51744 0.25737 0.48055 0.15193 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N C C C C C H H H H H H H H H H H -0.302431 -0.442308 -0.312776 -0.371608 0.035039 -0.682478 -0.677364 0.329795 -0.315060 0.236600 0.209080 0.233043 0.222202 0.212704 0.250443 0.218798 0.329362 0.234256 0.225189 0.367514 0.00000 -8.38743994e-01 5.08925230e-01 -3.81047650e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1319 1.2936 -0.9685 2.6751 -54.5426 -52.4239 -55.5844 6.6027 0.2800 -1.4399 -0.3590 1.7598 -1.4008 6.6027 0.2800 -1.4399 -41.0427 9.7039 6.0762 7.7451 20.3499 16.3651 4.2245 10.3892 5.0520 -8.0555 -1815.2286 -301.8215 -160.1908 33.4117 -6.9276 -58.2161 5.9552 -34.1178 9.0600 -312.4431 -300.7543 -75.4727 -21.2908 -11.1926 -6.7173 0 -476.9899404 4.102E-9 3.371E-5 -0.2669034,1.3083412,-1.0414378,4.9089303,0.2082068,-1.0705445 C01[X(C5H11N1O3)] -0.838744 0.5089252 -0.3810477 @ -0.000097290 -0.000002181 -0.000053458 -0.000019530 -0.000027022 0.000060319 -0.000009651 0.000056034 -0.000066165 -0.000012183 -0.000031832 0.000024444 0.000066757 0.000033682 0.000006247 -0.000051927 0.000010502 0.000008165 0.000000961 -0.000032395 0.000009580 0.000123109 -0.000037758 0.000095824 -0.000020064 0.000040337 -0.000021881 -0.000008791 -0.000012002 -0.000004378 -0.000000853 -0.000001029 -0.000008442 0.000001250 -0.000003285 -0.000001971 0.000004412 -0.000009517 -0.000011434 -0.000009462 0.000004788 -0.000002069 0.000001841 0.000000476 0.000006054 -0.000000561 0.000000629 0.000000397 0.000007948 0.000014279 0.000011836 -0.000003426 -0.000006839 -0.000003705 -0.000006132 -0.000007897 -0.000020524 0.000033594 0.000011029 -0.000028839 122.0584 AuxInfo=1/0/N:6,7,9,5,8,4,2,3,1/E:(1,2)/CRV:5.3,8.1/rA:20OOO1NCCCC3CHHHHHHHHHHH/rB:;;;s1;s5;s5;s1s3s4;s2s4;s5;s6;s6;s6;s7;s7;s7;s4;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000084278 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 122.0584 0 1 AuxInfo=1/0/N:6,7,9,5,8,4,2,3,1/E:(1,2)/CRV:5.3,8.1/rA:20OOO1NCCCC3CHHHHHHHHHHH/rB:;;;s1;s5;s5;s1s3s4;s2s4;s5;s6;s6;s6;s7;s7;s7;s4;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3089.inp" -scrdir="/scratch/" chk=000084278-Freq.chk nprocshared=8 mem=31GB #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 000084278 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 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 (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| 0.000189 0.000043 0.055832 0.016383 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.462691e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 475.9649955113 112 260 112 36 36 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0584 AuxInfo=1/0/N:6,7,9,5,8,4,2,3,1/E:(1,2)/CRV:5.3,8.1/rA:20OOO1NCCCC3CHHHHHHHHHHH/rB:;;;s1;s5;s5;s1s3s4;s2s4;s5;s6;s6;s6;s7;s7;s7;s4;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.309588 0.000000 2.365226 3.125637 0.000000 2.282865 2.448851 2.338051 0.000000 1.508109 5.387977 2.814018 3.672770 0.000000 2.411958 6.680427 4.214495 4.657430 1.529979 0.000000 2.478135 5.516416 3.314160 4.326715 1.534810 2.571763 0.000000 1.395989 3.086085 1.264331 1.382299 2.466084 3.671517 3.170766 0.000000 3.653980 1.459326 2.806028 1.464579 4.911654 6.024301 5.435410 2.450771 0.000000 2.112069 5.433627 2.459439 3.890406 1.105826 2.190405 2.177268 2.557723 4.931610 0.000000 3.392200 7.543373 4.880719 5.650794 2.170221 1.104997 2.844243 4.550402 6.966586 2.550531 0.000000 2.642200 6.852801 4.393573 4.642874 2.181622 1.103282 3.523082 3.793934 5.985494 2.523172 1.792083 0.000000 2.668375 6.881632 4.804053 4.829253 2.180952 1.104278 2.822880 4.053069 6.266752 3.106925 1.791648 1.791251 0.000000 3.442521 6.497701 4.103360 5.373725 2.175343 2.841396 1.105529 4.145025 6.448280 2.544292 2.667457 3.850492 3.190984 0.000000 2.749674 4.797628 2.795777 4.074242 2.184140 3.521030 1.102952 2.936174 4.947625 2.492986 3.845733 4.350378 3.828718 1.787794 0.000000 2.724415 5.723844 4.013937 4.496328 2.183921 2.826232 1.104561 3.588970 5.682187 3.097025 3.202784 3.827261 2.627931 1.791833 1.798344 0.000000 2.403299 3.077045 3.222225 1.020413 3.902023 4.641044 4.538522 2.072838 2.176826 4.353172 5.703508 4.618333 4.590826 5.618200 4.454499 4.477043 0.000000 3.973574 2.116846 2.676661 2.091754 5.069420 6.191655 5.744984 2.677826 1.106158 4.851202 7.066425 6.043116 6.607826 6.668666 5.246893 6.174570 2.958318 0.000000 4.370649 2.049480 3.871903 2.090739 5.749612 6.720562 6.315910 3.347249 1.099546 5.859141 7.725103 6.602538 6.853325 7.365426 5.897115 6.439834 2.373268 1.812478 0.000000 4.160273 0.993001 2.561740 2.716631 5.004989 6.410054 5.029011 2.884835 1.997639 4.929522 7.172491 6.657311 6.718992 5.925169 4.199089 5.378524 3.507878 2.309929 2.866262 0.000000 C5H11NO3 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 0 122.0584 AuxInfo=1/0/N:6,7,9,5,8,4,2,3,1/E:(1,2)/CRV:5.3,8.1/rA:20OOO1NCCCC3CHHHHHHHHHHH/rB:;;;s1;s5;s5;s1s3s4;s2s4;s5;s6;s6;s6;s7;s7;s7;s4;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;; 3.8077697 0.7523151 0.6977198 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= 2926 NPrTT= 14757 LenC2= 2788 LenP2D= 9857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 5.87D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -476.728105589937 -476.657099051061 0.071006538876 -476.890402827883 -0.233303776823 -476.879277602099 0.011125225784 -476.954262918735 -0.074985316636 -476.989424497716 -0.035161578981 -476.989839331323 -0.000414833607 -476.989938647316 -0.000099315992 -476.989942309585 -0.000003662270 -476.989946171980 -0.000003862394 -476.989945651985 0.000000519995 -476.989946357299 -0.000000705314 -476.989946358521 -0.000000001221 -476.989946367349 -0.000000008828 -476.989946367800 -0.000000000451 -476.989946367817 -0.000000000017 -476.989946367816 0.000000000001 -476.989946368 17 4.747997138266e+02 -2.069165987980e+03 6.414113322746e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21042956. IVT= 57978 IEndB= 57978 NGot= 4160749568 MDV= 4140666635 LenX= 4140666635 LenY= 4140653650 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= 6328 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 4160749252 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21037781. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.34D-15 1.59D-09 XBig12= 8.49D+01 3.55D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.34D-15 1.59D-09 XBig12= 2.91D+01 1.55D+00. 60 vectors produced by pass 2 Test12= 4.34D-15 1.59D-09 XBig12= 1.06D-01 5.21D-02. 60 vectors produced by pass 3 Test12= 4.34D-15 1.59D-09 XBig12= 2.63D-05 5.58D-04. 30 vectors produced by pass 4 Test12= 4.34D-15 1.59D-09 XBig12= 2.20D-09 8.26D-06. 3 vectors produced by pass 5 Test12= 4.34D-15 1.59D-09 XBig12= 1.96D-13 5.25D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 273 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.463 2.259 66.555 0.696 4.532 58.161 127.628 1.953 112.365 1.815 22.073 101.802 (Enter /mnt/data/applications/G09/g09/l716.exe) PT310.900S 2017-06-14T20:14:20.000+02:00 -18.79972 -18.75978 -18.75042 -14.03322 -10.04886 -9.98560 -9.96495 -9.89412 -9.89108 -1.00859 -0.93927 -0.92408 -0.84715 -0.72256 -0.64049 -0.62967 -0.56137 -0.53351 -0.49693 -0.46593 -0.43852 -0.41511 -0.40179 -0.39937 -0.37755 -0.36814 -0.35388 -0.34811 -0.32451 -0.31881 -0.29754 -0.28984 -0.25042 -0.24050 -0.23053 -0.22633 -0.01826 0.04987 0.06179 0.06987 0.08629 0.10739 0.11058 0.11828 0.13189 0.14648 0.15592 0.16817 0.17182 0.17762 0.18591 0.19069 0.19560 0.20902 0.25094 0.25778 0.26296 0.27308 0.28165 0.29998 0.30281 0.32461 0.32764 0.34500 0.36270 0.37826 0.38218 0.42195 0.43924 0.46821 0.48876 0.55335 0.58374 0.59688 0.63303 0.63945 0.70781 0.75313 0.76711 0.79598 0.81763 0.82492 0.84524 0.87914 0.89163 0.93739 0.95316 0.96110 1.00693 1.03450 1.03782 1.06894 1.08596 1.10999 1.11442 1.12432 1.20849 1.25902 1.26616 1.39680 1.62368 1.68847 1.72465 22.34826 22.46299 22.49084 22.62127 22.62710 31.47649 41.47615 41.51964 41.53867 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 O O O N C C C C C H H H H H H H H H H H -0.302420 -0.442282 -0.312746 -0.371624 0.035147 -0.682461 -0.677558 0.329749 -0.315084 0.236572 0.209075 0.233035 0.222202 0.212752 0.250465 0.218843 0.329365 0.234252 0.225209 0.367510 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O N C C C C C -0.302420 -0.074772 -0.312746 -0.042259 0.271718 -0.018149 0.004501 0.329749 0.144378 0.00000 8.22382587e-01 -6.26214847e-01 -1.97743034e-01 9.44633058e+01 2.25886413e+00 6.65553614e+01 6.96108751e-01 4.53192237e+00 5.81606819e+01 -6.4990 -0.0009 -0.0008 -0.0007 7.1995 13.2711 37.6794 55.8751 69.9659 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 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 37.6057 55.7912 69.9576 123.6495 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