Gaussian 09 GINC-KIMIK2033 CBGUSER 000159631 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1064 0 1 AuxInfo=1/0/N:11,10,9,6,5,3,8,7,4,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:23OCCC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1s2;s2;s4;s4;s5;s7;s6s8;s7;s8;s2;s3;s3;s5;s6;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17249.inp" -scrdir="/scratch/" chk=000159631.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000159631 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 2 3 3 4 12 13 14 5 6 7 15 9 16 8 10 9 11 17 18 19 20 21 22 23 1.428 1.4335 1.4954 1.4903 1.0859 1.0827 1.0824 1.3949 1.3948 1.3947 1.0876 1.3948 1.0869 1.3949 1.4936 1.3949 1.4935 1.0869 1.0956 1.0949 1.0948 1.0948 1.0948 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 3 4 1 1 2 2 13 2 2 5 4 4 7 4 4 9 5 5 8 7 7 9 6 6 8 7 7 7 18 18 19 8 8 8 21 21 22 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 12 4 12 12 13 14 13 14 14 5 6 6 7 15 15 9 16 16 8 10 10 9 11 11 8 17 17 18 19 20 19 20 20 21 22 23 22 23 23 116.7306 116.2826 119.7984 116.3943 116.4359 117.3953 117.1818 118.1567 119.916 114.4843 120.0183 119.9821 119.9996 120.0029 119.7591 120.2376 120.0017 120.678 119.3202 119.996 119.0573 120.9467 120.0017 120.9639 119.0345 119.9982 119.0473 120.9545 111.7624 110.6204 110.6264 107.1366 107.1202 109.4417 110.6277 110.6391 111.7315 109.4465 107.1329 107.1302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 12 12 1 1 3 3 12 12 2 2 6 6 2 2 5 5 4 4 15 15 4 4 16 16 5 5 10 10 5 5 5 8 8 8 7 7 11 11 7 7 7 9 9 9 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 13 14 13 14 5 6 5 6 5 6 7 15 7 15 9 16 9 16 8 10 8 10 8 17 8 17 9 11 9 11 18 19 20 18 19 20 6 17 6 17 21 22 23 21 22 23 -148.598 -0.3538 0.3763 148.6205 126.5488 -53.4582 59.0312 -120.9758 -89.9307 90.0623 179.9889 0.2046 -0.004 -179.7884 -179.9934 -0.1421 -0.0005 179.8509 0.0039 -179.9787 179.7872 -0.1954 0.0052 179.9702 -179.8482 0.1168 0.0008 179.9981 179.983 -0.0198 -0.1227 119.165 -119.3938 179.8949 -60.8173 60.6239 -0.0053 -179.9697 179.9974 0.033 -60.7993 60.6613 179.9331 119.198 -119.3414 -0.0696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 20770 LenC2= 3908 LenP2D= 13854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.65D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00843 0.00851 0.01605 0.01642 0.01748 0.02150 0.02157 0.02163 0.02169 0.02194 0.02334 0.02759 0.03478 0.04183 0.06995 0.07171 0.07185 0.07203 0.11260 0.13183 0.15774 0.15965 0.16000 0.16000 0.16001 0.16005 0.16011 0.16063 0.16153 0.16219 0.16724 0.19479 0.22478 0.23183 0.24496 0.24827 0.24928 0.25008 0.25492 0.30455 0.31547 0.33070 0.33954 0.34170 0.34182 0.34258 0.34263 0.34266 0.34494 0.34815 0.35107 0.35185 0.35338 0.35465 0.35686 0.35942 0.42456 0.43054 0.45726 0.46183 0.46559 0.49790 RFO step: Lambda=-2.10336985D-07. 1 2 0.00075826 0.00000045 0.00000052 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.86732 2.84389 2.84597 2.82380 2.07671 2.07396 2.07415 2.67726 2.67466 2.67402 2.07557 2.66416 2.07052 2.70024 2.86947 2.67894 2.86868 2.07268 2.08486 2.09235 2.09239 2.09244 2.09266 2.08476 2.04391 1.97148 2.13152 2.03985 2.01831 2.00761 2.00408 2.09008 2.06501 2.02739 2.09076 2.11866 2.07370 2.12703 2.08187 2.07428 2.09052 2.08188 2.11016 2.07826 2.09872 2.10620 2.07261 2.10911 2.10142 2.12412 2.08429 2.07474 1.94319 1.94692 1.94720 1.88123 1.88136 1.86007 1.94868 1.94821 1.94046 1.86047 1.88164 1.88055 -2.64354 0.01342 0.02697 2.68394 -2.76328 0.39080 2.30429 -0.82481 -0.37160 2.78248 -3.11280 0.02660 0.01662 -3.12716 3.11627 -0.06289 -0.01296 3.09107 -0.00728 3.13987 3.13649 0.00046 0.00029 3.13410 -3.10312 0.03069 -0.00557 -3.13677 3.13044 -0.00076 0.00128 2.10361 -2.10142 -3.13466 -1.03233 1.04583 0.00908 -3.12477 3.14033 0.00648 -1.03628 1.04425 -3.13846 2.11587 -2.08678 0.01369 0.00022 -0.00011 -0.00004 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00002 0.00005 -0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00002 0.00003 -0.00005 0.00003 -0.00001 -0.00001 0.00004 0.00001 -0.00007 -0.00003 0.00003 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 -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 -0.00001 0.00000 -0.00005 0.00005 0.00000 -0.00004 -0.00005 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00048 -0.00004 0.00002 0.00000 0.00007 0.00003 -0.00002 -0.00006 0.00006 -0.00002 0.00003 -0.00002 -0.00019 0.00002 0.00007 0.00000 -0.00004 0.00003 -0.00004 -0.00003 -0.00002 -0.00004 0.00003 -0.00003 -0.00005 -0.00011 0.00014 0.00008 0.00030 0.00024 0.00005 0.00017 -0.00046 -0.00007 -0.00001 0.00008 -0.00007 0.00010 -0.00003 -0.00005 -0.00004 0.00009 0.00003 -0.00009 0.00006 0.00004 0.00003 -0.00007 -0.00003 -0.00006 0.00009 0.00001 0.00004 0.00005 -0.00014 -0.00012 0.00015 0.00007 -0.00001 0.00003 0.00013 -0.00013 -0.00009 0.00032 -0.00034 0.00060 -0.00005 -0.00199 -0.00197 -0.00172 -0.00169 -0.00202 -0.00199 0.00004 0.00007 0.00002 0.00005 -0.00010 0.00024 -0.00007 0.00026 0.00009 0.00001 0.00006 -0.00002 0.00001 0.00018 -0.00032 -0.00015 -0.00015 -0.00022 -0.00006 -0.00014 0.00019 0.00005 0.00030 0.00010 -0.00003 0.00022 0.00010 -0.00007 0.00017 0.00000 -0.00020 0.00001 -0.00010 -0.00027 -0.00007 -0.00017 0.00092 -0.00015 -0.00009 0.00002 -0.00009 0.00004 0.00004 -0.00003 0.00011 0.00008 -0.00001 -0.00004 -0.00001 -0.00002 -0.00003 -0.00002 0.00000 0.00003 0.00002 0.00001 0.00002 0.00001 0.00003 0.00001 -0.00021 -0.00029 0.00023 -0.00027 0.00034 0.00009 0.00008 0.00025 -0.00011 -0.00032 -0.00014 0.00015 -0.00002 -0.00006 0.00006 0.00000 0.00005 -0.00012 0.00007 0.00005 -0.00005 0.00000 0.00001 0.00005 -0.00005 -0.00003 0.00008 -0.00006 -0.00003 -0.00001 -0.00001 0.00004 0.00003 -0.00003 -0.00007 0.00008 -0.00001 -0.00003 0.00002 0.00001 -0.00029 -0.00080 0.00050 -0.00001 0.00065 0.00053 0.00096 0.00084 0.00033 0.00021 -0.00006 -0.00007 0.00005 0.00004 0.00016 -0.00021 0.00005 -0.00033 -0.00022 -0.00005 -0.00021 -0.00004 0.00003 -0.00045 0.00041 -0.00006 0.00028 0.00039 0.00011 0.00021 0.00034 0.00037 0.00032 0.00052 0.00054 0.00050 -0.00019 0.00028 -0.00029 0.00018 -0.00033 -0.00036 -0.00030 -0.00023 -0.00026 -0.00020 0.00093 -0.00064 -0.00012 0.00004 -0.00009 0.00011 0.00007 -0.00005 0.00005 0.00014 -0.00004 -0.00002 -0.00003 -0.00021 0.00000 0.00005 0.00000 -0.00001 0.00005 -0.00002 -0.00001 -0.00002 -0.00001 0.00004 -0.00024 -0.00034 0.00012 -0.00013 0.00042 0.00039 0.00032 0.00030 0.00006 -0.00078 -0.00020 0.00014 0.00006 -0.00013 0.00016 -0.00003 0.00000 -0.00016 0.00016 0.00008 -0.00014 0.00006 0.00004 0.00008 -0.00012 -0.00006 0.00002 0.00003 -0.00002 0.00004 0.00004 -0.00009 -0.00009 0.00012 0.00000 0.00007 0.00002 0.00009 -0.00011 -0.00008 0.00002 -0.00114 0.00111 -0.00006 -0.00135 -0.00144 -0.00076 -0.00085 -0.00169 -0.00178 -0.00002 0.00000 0.00007 0.00009 0.00007 0.00003 -0.00002 -0.00006 -0.00013 -0.00004 -0.00015 -0.00006 0.00003 -0.00026 0.00008 -0.00021 0.00014 0.00016 0.00005 0.00007 0.00053 0.00042 0.00063 0.00062 0.00051 0.00072 -0.00009 0.00020 -0.00012 0.00018 -0.00053 -0.00036 -0.00040 -0.00050 -0.00033 -0.00037 2.86825 2.84326 2.84585 2.82384 2.07662 2.07406 2.07422 2.67722 2.67470 2.67415 2.07553 2.66414 2.07048 2.70003 2.86947 2.67899 2.86867 2.07267 2.08491 2.09232 2.09238 2.09242 2.09265 2.08479 2.04367 1.97114 2.13164 2.03972 2.01873 2.00799 2.00440 2.09037 2.06507 2.02660 2.09056 2.11881 2.07376 2.12690 2.08203 2.07425 2.09053 2.08172 2.11032 2.07834 2.09858 2.10626 2.07265 2.10919 2.10130 2.12407 2.08432 2.07478 1.94317 1.94695 1.94724 1.88113 1.88127 1.86019 1.94868 1.94828 1.94048 1.86056 1.88153 1.88047 -2.64352 0.01228 0.02808 2.68388 -2.76463 0.38936 2.30353 -0.82566 -0.37329 2.78070 -3.11283 0.02660 0.01669 -3.12707 3.11634 -0.06286 -0.01298 3.09101 -0.00741 3.13983 3.13634 0.00040 0.00033 3.13384 -3.10303 0.03048 -0.00543 -3.13661 3.13048 -0.00069 0.00181 2.10403 -2.10079 -3.13404 -1.03182 1.04655 0.00899 -3.12456 3.14021 0.00666 -1.03681 1.04389 -3.13886 2.11537 -2.08711 0.01332 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000222 0.000030 0.004000 0.000758 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.665315e-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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 2 3 3 4 12 13 14 5 6 7 15 9 16 8 10 9 11 17 18 19 20 21 22 23 1.5173 1.5049 1.506 1.4943 1.0989 1.0975 1.0976 1.4167 1.4154 1.415 1.0983 1.4098 1.0957 1.4289 1.5185 1.4176 1.518 1.0968 1.1033 1.1072 1.1072 1.1073 1.1074 1.1032 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 3 4 1 1 2 2 13 2 2 5 4 4 7 4 4 9 5 5 8 7 7 9 6 6 8 7 7 7 18 18 19 8 8 8 21 21 22 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 12 4 12 12 13 14 13 14 14 5 6 6 7 15 15 9 16 16 8 10 10 9 11 11 8 17 17 18 19 20 19 20 20 21 22 23 22 23 23 117.1075 112.9575 122.1269 116.8751 115.6408 115.0273 114.8253 119.7525 118.3164 116.1606 119.7917 121.3904 118.8141 121.87 119.2824 118.8475 119.7782 119.2831 120.903 119.0753 120.2477 120.6762 118.7519 120.8432 120.4022 121.7033 119.4213 118.874 111.3364 111.5502 111.5662 107.7863 107.7943 106.5741 111.6511 111.624 111.18 106.5969 107.81 107.7476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 12 12 1 1 3 3 12 12 2 2 6 6 2 2 5 5 4 4 15 15 4 4 16 16 5 5 10 10 5 5 5 8 8 8 7 7 11 11 7 7 7 9 9 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 13 14 13 14 5 6 5 6 5 6 7 15 7 15 9 16 9 16 8 10 8 10 8 17 8 17 9 11 9 11 18 19 20 18 19 20 6 17 6 17 21 22 23 21 22 -151.4636 0.7692 1.5454 153.7782 -158.3242 22.3912 132.0262 -47.2583 -21.2908 159.4246 -178.3506 1.5238 0.9524 -179.1732 178.549 -3.6031 -0.7424 177.1055 -0.4174 179.9012 179.7077 0.0263 0.0168 179.5707 -177.7955 1.7584 -0.3191 -179.7237 179.3609 -0.0437 0.0734 120.528 -120.4023 -179.6028 -59.1482 59.9214 0.5204 -179.0359 179.9277 0.3714 -59.3745 59.831 -179.8208 121.2307 -119.5638 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:11,10,9,6,5,3,8,7,4,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:23OCCC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1s2;s2;s4;s4;s5;s7;s6s8;s7;s8;s2;s3;s3;s5;s6;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.428046 0.000000 1.433517 1.495357 0.000000 2.484894 1.490266 2.582997 0.000000 3.596045 2.499310 3.181465 1.394897 0.000000 3.042726 2.498778 3.653024 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0.10500 -0.08894 0.00417 0.03236 0.19020 -0.10506 -0.01019 -0.02404 0.03028 0.28478 0.74884 0.25198 0.50737 -0.11808 -0.00604 0.29694 0.86024 0.14905 0.01581 -0.24996 -0.63804 0.03509 0.00856 0.01260 -0.00054 -0.00243 0.00009 0.01049 0.00769 -0.00584 -0.00112 -0.00214 -0.00549 -0.00010 -0.00006 0.00044 0.00028 -0.00123 -0.00022 0.00039 0.00031 0.00078 0.00060 0.00006 0.00353 0.00043 -0.00746 -0.00632 -0.00046 0.00494 0.01724 -0.00877 -0.01721 -0.01916 0.00319 0.00712 0.00322 0.03424 0.03245 0.00004 -0.02866 0.00056 -0.03301 0.00374 -0.06395 -0.13772 -0.08212 0.02843 0.09018 -0.02883 0.01082 0.00002 0.00075 0.00044 0.00316 0.00236 -0.06264 -0.00316 -0.62684 0.03714 -0.21430 -0.09440 0.17199 -0.18846 0.47583 0.89506 0.10777 -0.78428 -0.61019 -0.53089 -0.10655 0.20588 -0.06176 -0.74719 -0.32192 -0.52697 -0.57371 -0.21844 -0.02540 0.10130 -0.20159 0.16932 -0.67008 0.20257 0.07132 -0.28175 -0.91233 -0.96365 0.42220 -0.10821 0.13677 0.24601 0.65501 -1.20781 -0.84442 0.23470 0.35209 0.05098 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2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13259 0.85905 0.97110 0.93916 1.21990 0.99250 1.15842 0.38144 0.25392 0.33370 1.17426 0.81402 0.75925 0.54732 0.87654 0.84949 0.89664 0.07216 0.10255 0.13028 1.17428 0.81424 0.76377 0.58128 0.94783 0.75729 0.93742 0.16756 0.05744 0.15784 1.17432 0.81396 0.75830 0.36539 0.90223 0.93370 0.78884 -0.13115 -0.24551 0.19222 1.17434 0.81390 0.74954 0.55294 0.92705 0.93614 0.77818 0.18139 0.27054 0.25923 1.17435 0.81400 0.75215 0.54016 0.93197 0.93582 0.76707 0.12512 0.14068 0.23345 1.17433 0.81388 0.75685 0.35701 0.92325 0.91465 0.77591 -0.08926 -0.17610 0.19499 1.17434 0.81390 0.75709 0.36767 0.90805 0.92896 0.77575 -0.07939 -0.17855 0.19544 1.17436 0.81399 0.75376 0.52038 0.92629 0.93811 0.76936 0.10519 0.17159 0.25112 1.17415 0.81427 0.72475 0.71895 0.92677 0.90082 0.92777 0.21407 0.19073 0.22717 1.17415 0.81427 0.72472 0.71797 0.89140 0.93745 0.92616 0.15644 0.24637 0.22418 0.52209 0.23032 0.52119 0.26722 0.51946 0.25616 0.52108 0.22605 0.51885 0.22790 0.52143 0.23790 0.51570 0.25304 0.51286 0.26036 0.51285 0.26027 0.51287 0.26102 0.51297 0.26173 0.51535 0.25230 1.8046 1.8962 0.6891 2.7069 -64.6272 -60.6632 -66.8717 -6.3754 -3.6980 -1.2139 -0.5732 3.3908 -2.8177 -6.3754 -3.6980 -1.2139 8.9738 -13.6742 0.7947 -4.0461 19.2911 9.5263 -7.8748 0.8028 0.2124 4.6695 -2021.4685 -563.0766 -128.6999 -82.5723 -18.8602 -8.8964 2.9137 3.3456 -1.2515 -419.1405 -338.3280 -128.7052 -8.2073 1.1435 3.1808 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,10,9,6,5,3,8,7,4,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:23OCCC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1s2;s2;s4;s4;s5;s7;s6s8;s7;s8;s2;s3;s3;s5;s6;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.517322 0.000000 1.504922 1.506025 0.000000 2.569325 1.494291 2.625751 0.000000 3.843443 2.518684 3.772609 1.416747 0.000000 2.968108 2.537598 3.192217 1.415368 2.437898 0.000000 5.023436 3.832480 4.986344 2.475167 1.415028 2.846369 0.000000 5.240571 4.351688 5.306391 2.857829 2.451374 2.469385 1.428906 0.000000 4.366755 3.823565 4.542858 2.443940 2.798473 1.409811 2.449536 1.417635 0.000000 6.364031 5.059779 6.261732 3.859756 2.544160 4.364701 1.518458 2.561528 3.849998 0.000000 6.717910 5.869669 6.786750 4.375758 3.851223 3.854819 2.563280 1.518039 2.547993 2.981888 0.000000 2.193337 1.098946 2.229822 2.204948 2.715180 3.465654 4.121960 4.921315 4.634586 5.110293 6.417592 0.000000 2.206066 2.261209 1.097491 3.567027 4.545598 4.274695 5.836180 6.294000 5.611470 6.997219 7.779605 2.547715 0.000000 2.203751 2.245216 1.097593 2.837178 4.027511 2.993043 5.033861 5.119536 4.229557 6.375333 6.514284 3.156211 1.863166 0.000000 4.168182 2.717764 4.003540 2.176174 1.098345 3.432300 2.169883 3.442983 3.896797 2.732333 4.730223 2.473980 4.553122 4.459313 0.000000 2.596764 2.749174 2.985340 2.172741 3.429625 1.095670 3.941486 3.462593 2.185113 5.459657 4.732279 3.787987 4.072129 2.662315 4.335051 0.000000 5.001328 4.704981 5.239049 3.435067 3.895229 2.170194 3.440789 2.171255 1.096815 4.729303 2.737823 5.592193 6.327769 4.781351 4.993526 2.511532 0.000000 6.402921 5.001207 6.241934 4.055663 2.639871 4.866691 2.177603 3.479758 4.627012 1.103259 4.074328 4.824396 6.837631 6.504047 2.360511 5.939261 5.598195 0.000000 6.953530 5.756399 7.046209 4.518297 3.285191 4.882805 2.183294 2.883992 4.213858 1.107223 2.941298 5.786107 7.825302 7.190668 3.509025 5.952263 4.973268 1.785892 0.000000 7.068980 5.743598 6.790159 4.517169 3.284658 4.889020 2.183512 2.889351 4.223322 1.107246 2.951323 5.875494 7.514100 6.764392 3.507720 5.971339 4.989359 1.786002 1.775209 0.000000 7.341976 6.360981 7.205492 4.898833 4.221662 4.517242 2.889459 2.184221 3.293886 2.946332 1.107269 6.871302 8.138915 6.879288 4.983980 5.427899 3.523127 4.012428 3.059334 2.504990 0.000000 7.226086 6.368254 7.442612 4.897254 4.220739 4.509181 2.892096 2.183973 3.284081 2.951558 1.107389 6.790332 8.421838 7.294852 4.982719 5.404776 3.503984 4.014551 2.500215 3.077439 1.775623 0.000000 6.997043 6.346493 7.123122 4.874935 4.626537 4.049838 3.479312 2.175234 2.641224 4.073768 1.103205 7.021742 8.164944 6.731699 5.598084 4.733927 2.365023 5.158066 4.006657 4.015233 1.786156 1.785544 0.000000 2.5707816 0.6279731 0.5276895 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= 132 132 132 132 133 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 20770 LenC2= 3896 LenP2D= 13743. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 6.14D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -462.608752491202 -462.681595426756 -0.072842935554 -462.796675243586 -0.115079816830 -462.800459439674 -0.003784196088 -462.807521630961 -0.007062191286 -462.807604967638 -0.000083336677 -462.807620518235 -0.000015550597 -462.807622529239 -0.000002011004 -462.807759087984 -0.000136558745 -462.807759226119 -0.000000138135 -462.807759228839 -0.000000002720 -462.807759272957 -0.000000044118 -462.807759275667 -0.000000002710 -462.807759275711 -0.000000000044 -462.807759275728 -0.000000000017 -462.807759275723 0.000000000005 -462.807759276 16 4.612816182721e+02 -2.235831983018e+03 7.324455309081e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.09974685e-01 7.46038632e-01 2.71106268e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.032040059 -0.053199884 -0.022129541 0.026839718 0.022516450 0.014545294 0.003058608 0.032269997 0.003608626 -0.015332311 0.000483856 0.003422280 -0.003522719 0.001091244 0.001780116 -0.003599800 -0.012302106 0.001458490 -0.001909164 0.017928895 0.001402892 0.012310593 -0.014519959 -0.002264534 -0.006150917 -0.006475596 0.000751047 0.001262398 0.006451089 -0.000073236 0.005701674 -0.003759064 -0.001029356 -0.004691423 -0.003920649 0.009517157 -0.011278834 0.003115525 0.002213004 0.006036646 0.001336491 -0.008638492 -0.001777222 0.005665739 0.000022417 -0.005835999 -0.003091468 -0.000377491 0.004332513 -0.004666418 -0.000915352 -0.003306586 0.003970391 0.000611087 0.008597055 0.001010765 0.002402059 0.007672590 0.001378772 -0.004573526 0.006196120 0.005037311 -0.004294960 0.007217901 0.004769409 0.002806833 0.000219218 -0.005090790 -0.000244815 0.053199884 0.011438966 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -462.823490130045 -462.823572108505 -0.000081978460 -462.823569747805 0.000002360700 -462.823573153375 -0.000003405570 -462.823563862852 0.000009290523 -462.823563892550 -0.000000029698 -462.823563989208 -0.000000096658 -462.823564000236 -0.000000011028 -462.823564008438 -0.000000008202 -462.823564008485 -0.000000000046 -462.823564008478 0.000000000007 -462.823564008489 -0.000000000011 -462.823564008 12 4.604535572179e+02 -2.212830869951e+03 7.214735123284e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.771381 -9.957512 -9.947998 -9.913407 -9.913086 -9.912096 -9.902529 -9.900455 -9.898837 -9.893813 -9.892956 -0.959167 -0.781473 -0.713393 -0.691311 -0.643364 -0.619020 -0.599550 -0.564706 -0.540025 -0.500032 -0.460716 -0.438376 -0.413561 -0.405040 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41.490072 29.118534 15.956703 15.957259 15.955605 15.954629 15.955671 15.953850 15.954699 15.954485 15.955931 15.956000 2.311322 1.488133 1.558727 1.522968 1.561054 1.584081 1.754484 1.521695 1.372065 1.527826 1.070567 1.314376 1.238098 1.462079 1.228029 0.899381 1.245345 0.991432 1.275799 1.483352 1.116786 1.468184 1.327396 1.507912 1.432331 1.517597 1.169670 2.050594 1.552130 1.555746 1.389732 2.045183 2.020567 1.065358 1.082528 1.163089 1.596591 1.245713 1.124427 1.144475 0.990397 0.989595 1.142101 1.248869 1.163882 1.206065 1.090770 1.204513 1.184772 1.169685 1.183111 1.104083 1.402845 1.443433 1.791387 1.510797 1.253158 1.568433 1.461808 1.874067 1.451702 1.491234 1.890105 1.867279 2.478287 1.594508 1.953383 1.774504 2.273359 1.910025 1.832479 1.792416 1.761624 2.403784 1.646357 1.538478 2.354880 1.604849 1.644522 2.413350 2.305953 3.377917 2.376340 2.282327 2.278692 2.459991 2.235218 2.370590 2.544426 2.840045 3.040791 2.900003 2.992437 2.897498 2.971724 2.976207 2.606087 3.060368 2.887533 2.744557 2.754137 2.742251 2.553003 2.631530 2.798139 2.580191 2.563653 2.768271 2.800738 2.683416 2.930973 5.124644 57.412911 57.413602 57.403699 57.403827 57.397216 57.399498 57.393457 57.385591 57.396890 57.384102 105.848364 4.604535572179D+02 PT1380.100S Fri Sep 1 14:35:13 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O C C C C C C C C C C H H H H H H H H H H H H -0.241778 -0.222515 -0.358938 0.447686 -0.643243 -0.414775 0.354492 0.336742 -0.424152 -0.819441 -0.813102 0.247582 0.211584 0.224373 0.252871 0.253252 0.240672 0.231268 0.226785 0.226873 0.226115 0.225302 0.232348 0.00000 -9.91210 -9.90253 -9.90045 -9.89884 -9.89381 -9.89296 -0.95917 -0.78147 -0.71339 -0.69131 -0.64336 -0.61902 -0.59955 -0.56471 -0.54002 -0.50003 -0.46072 -0.43838 -0.41356 -0.40504 -0.38711 -0.38607 -0.36265 -0.35460 -0.34832 -0.34405 -0.34240 -0.32839 -0.31737 -0.29783 -0.29213 -0.27685 -0.21858 -0.21687 -0.20156 -0.04054 -0.03256 0.03278 0.05350 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94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77138 -9.95751 -9.94800 -9.91341 -9.91309 -9.91210 -9.90253 -9.90045 -9.89884 -9.89381 -9.89296 -0.95917 -0.78147 -0.71339 -0.69131 -0.64336 -0.61902 -0.59955 -0.56471 -0.54002 -0.50003 -0.46072 -0.43838 -0.41356 -0.40504 -0.38711 -0.38607 -0.36265 -0.35460 -0.34832 -0.34405 -0.34240 -0.32839 -0.31737 -0.29783 -0.29213 -0.27685 -0.21858 -0.21687 -0.20156 -0.04054 -0.03256 0.03278 0.05350 0.08066 0.09683 0.10070 0.10583 0.11448 0.11562 0.13426 0.14465 0.14555 0.14762 0.16584 0.17016 0.18657 0.19683 0.19824 0.20371 0.21884 0.23873 0.24045 0.25263 0.26415 0.28198 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13276 0.85892 0.97870 0.96651 1.14526 1.12213 1.03286 0.37577 0.38366 0.30887 1.17440 0.81398 0.75817 0.60208 0.86351 0.83451 0.87574 0.02630 0.15371 0.11522 1.17441 0.81420 0.76428 0.61128 0.92776 0.86217 0.80202 0.15572 0.15534 0.09371 1.17437 0.81400 0.75869 0.38507 0.89396 0.91933 0.78887 -0.15460 -0.25888 0.18692 1.17437 0.81395 0.74825 0.57061 0.91515 0.91884 0.78458 0.17867 0.24100 0.26727 1.17437 0.81404 0.74976 0.56867 0.93105 0.92004 0.76737 0.11803 0.11147 0.23448 1.17441 0.81393 0.75438 0.41151 0.90799 0.89507 0.77267 -0.07960 -0.16620 0.18103 1.17441 0.81395 0.75518 0.41305 0.89690 0.90498 0.77195 -0.07609 -0.16366 0.18447 1.17440 0.81403 0.75258 0.54084 0.91691 0.92339 0.77114 0.07885 0.18317 0.25731 1.17419 0.81430 0.72280 0.73514 0.91158 0.89829 0.92069 0.20799 0.20022 0.22874 1.17419 0.81430 0.72277 0.73307 0.88224 0.92892 0.91914 0.16375 0.24318 0.22707 0.51696 0.25041 0.51410 0.26220 0.51344 0.25762 0.51666 0.25020 0.51239 0.22818 0.51694 0.25323 0.51205 0.25892 0.50789 0.26557 0.50795 0.26661 0.50799 0.26730 0.50784 0.26596 0.51177 0.25868 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O C C C C C C C C C C H H H H H H H H H H H H -0.305440 -0.217619 -0.360890 0.492270 -0.612677 -0.389274 0.334806 0.324850 -0.412600 -0.813946 -0.808638 0.232632 0.223699 0.228932 0.233148 0.259429 0.229835 0.229038 0.226536 0.225444 0.224710 0.226207 0.229547 0.00000 6.99944732e-01 6.74981650e-01 -6.22281934e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7791 1.7156 -1.5817 2.9343 -62.3413 -61.0767 -68.8597 -4.9335 5.4582 3.8017 1.7512 3.0159 -4.7671 -4.9335 5.4582 3.8017 6.9039 -19.0117 -13.0965 -2.7623 13.6945 -27.3066 -2.2234 -3.7327 -3.6385 -5.5848 -2119.0732 -532.1794 -164.5766 -115.2652 135.7437 -58.1885 -30.0232 56.2492 -47.8124 -442.4868 -388.3881 -123.7806 2.6100 11.5322 -16.9062 0 -462.823564 4.317E-9 6.496E-5 1.3019876,2.2422319,-3.5442195,-3.6679264,4.0580293,2.8264514 C01 [X(C10H12O1)] 0.6999447 0.6749817 -0.6222819 @ -0.000165685 -0.000114857 -0.000072028 0.000221491 0.000249442 -0.000086411 0.000053824 -0.000083989 0.000276931 -0.000007824 -0.000047524 -0.000010330 -0.000076199 0.000052517 0.000012384 0.000030708 -0.000028139 0.000000050 0.000053501 -0.000076424 -0.000020839 -0.000015181 0.000069419 0.000024055 -0.000004282 -0.000012137 -0.000015580 0.000009893 -0.000013936 -0.000006588 -0.000001250 0.000011573 0.000004248 -0.000049487 -0.000037997 0.000001101 -0.000023640 -0.000003648 -0.000056795 -0.000024107 0.000019751 -0.000042840 0.000007280 -0.000006629 -0.000001001 -0.000003127 0.000007855 -0.000000913 0.000003297 -0.000002886 0.000003763 -0.000006415 0.000012900 0.000006989 -0.000003032 0.000004896 0.000000403 -0.000007311 0.000010970 -0.000003470 -0.000003130 -0.000003501 -0.000007266 0.000004325 -0.000000561 -0.000001502 0.000006350 -0.000007095 -0.000004360 136.1064 AuxInfo=1/0/N:11,10,9,6,5,3,8,7,4,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:23OCCC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1s2;s2;s4;s4;s5;s7;s6s8;s7;s8;s2;s3;s3;s5;s6;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2153 CBGUSER 000159631 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,10,9,6,5,3,8,7,4,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:23OCCC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1s2;s2;s4;s4;s5;s7;s6s8;s7;s8;s2;s3;s3;s5;s6;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20747.inp" -scrdir="/scratch/" chk=000159631-Freq.chk nprocshared=12 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 000159631 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000383 0.000087 0.022359 0.006967 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.413333e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 568.0802488270 134 312 134 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,10,9,6,5,3,8,7,4,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:23OCCC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1s2;s2;s4;s4;s5;s7;s6s8;s7;s8;s2;s3;s3;s5;s6;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.517322 0.000000 1.504921 1.506025 0.000000 2.569325 1.494291 2.625750 0.000000 3.843442 2.518684 3.772609 1.416747 0.000000 2.968107 2.537598 3.192217 1.415368 2.437898 0.000000 5.023435 3.832480 4.986344 2.475167 1.415028 2.846369 0.000000 5.240571 4.351688 5.306390 2.857829 2.451374 2.469385 1.428907 0.000000 4.366755 3.823565 4.542858 2.443941 2.798473 1.409812 2.449536 1.417635 0.000000 6.364030 5.059779 6.261731 3.859756 2.544160 4.364701 1.518458 2.561528 3.849998 0.000000 6.717910 5.869669 6.786750 4.375758 3.851223 3.854820 2.563281 1.518039 2.547993 2.981888 0.000000 2.193337 1.098947 2.229822 2.204947 2.715180 3.465653 4.121959 4.921315 4.634586 5.110292 6.417592 0.000000 2.206066 2.261208 1.097492 3.567026 4.545598 4.274695 5.836180 6.294000 5.611471 6.997218 7.779605 2.547716 0.000000 2.203751 2.245216 1.097593 2.837178 4.027511 2.993043 5.033861 5.119536 4.229558 6.375333 6.514284 3.156212 1.863166 0.000000 4.168182 2.717764 4.003540 2.176174 1.098345 3.432300 2.169883 3.442984 3.896798 2.732333 4.730223 2.473979 4.553122 4.459314 0.000000 2.596763 2.749174 2.985339 2.172741 3.429625 1.095669 3.941486 3.462593 2.185113 5.459656 4.732279 3.787987 4.072129 2.662315 4.335051 0.000000 5.001328 4.704981 5.239049 3.435068 3.895229 2.170194 3.440790 2.171256 1.096815 4.729303 2.737824 5.592194 6.327769 4.781351 4.993526 2.511531 0.000000 6.402921 5.001207 6.241933 4.055662 2.639871 4.866691 2.177603 3.479758 4.627013 1.103260 4.074328 4.824395 6.837631 6.504047 2.360511 5.939261 5.598195 0.000000 6.953530 5.756400 7.046210 4.518298 3.285192 4.882805 2.183295 2.883992 4.213858 1.107223 2.941298 5.786107 7.825302 7.190668 3.509026 5.952263 4.973270 1.785893 0.000000 7.068980 5.743598 6.790159 4.517170 3.284659 4.889020 2.183512 2.889351 4.223322 1.107247 2.951322 5.875494 7.514101 6.764392 3.507720 5.971338 4.989360 1.786003 1.775208 0.000000 7.341976 6.360981 7.205492 4.898833 4.221662 4.517243 2.889460 2.184221 3.293886 2.946332 1.107269 6.871302 8.138915 6.879289 4.983980 5.427899 3.523128 4.012428 3.059334 2.504989 0.000000 7.226086 6.368255 7.442612 4.897255 4.220739 4.509182 2.892097 2.183973 3.284081 2.951558 1.107390 6.790332 8.421838 7.294853 4.982720 5.404777 3.503985 4.014551 2.500215 3.077439 1.775623 0.000000 6.997043 6.346493 7.123121 4.874936 4.626537 4.049838 3.479313 2.175234 2.641223 4.073768 1.103205 7.021742 8.164944 6.731700 5.598084 4.733927 2.365024 5.158067 4.006658 4.015233 1.786157 1.785544 0.000000 C10H12O 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 0 136.1064 AuxInfo=1/0/N:11,10,9,6,5,3,8,7,4,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:23OCCC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1s2;s2;s4;s4;s5;s7;s6s8;s7;s8;s2;s3;s3;s5;s6;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.5707820 0.6279731 0.5276896 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 20770 LenC2= 3896 LenP2D= 13743. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 6.14D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -462.642641806456 -462.705574076166 -0.062932269710 -462.805094086255 -0.099520010089 -462.663859980480 0.141234105775 -462.806943497272 -0.143083516791 -462.823473604483 -0.016530107211 -462.823523682003 -0.000050077521 -462.823529557427 -0.000005875424 -462.823584812458 -0.000055255031 -462.823584312068 0.000000500390 -462.823585097966 -0.000000785897 -462.823585105113 -0.000000007147 -462.823585111968 -0.000000006854 -462.823585112761 -0.000000000793 -462.823585112768 -0.000000000007 -462.823585112778 -0.000000000010 -462.823585113 16 4.604533355411e+02 -2.212830494808e+03 7.214733253271e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42215755. IVT= 75100 IEndB= 75100 NGot= 2818572288 MDV= 2777586654 LenX= 2777586654 LenY= 2777568257 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571920 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147478. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.22D-15 1.39D-09 XBig12= 2.69D+02 8.54D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.22D-15 1.39D-09 XBig12= 7.04D+01 1.17D+00. 69 vectors produced by pass 2 Test12= 5.22D-15 1.39D-09 XBig12= 2.64D-01 6.90D-02. 69 vectors produced by pass 3 Test12= 5.22D-15 1.39D-09 XBig12= 5.06D-05 7.32D-04. 37 vectors produced by pass 4 Test12= 5.22D-15 1.39D-09 XBig12= 7.21D-09 1.10D-05. 3 vectors produced by pass 5 Test12= 5.22D-15 1.39D-09 XBig12= 6.40D-13 7.25D-08. 1 vectors produced by pass 6 Test12= 5.22D-15 1.39D-09 XBig12= 5.81D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 317 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.926 -0.560 109.142 2.823 -1.141 64.805 261.944 -6.136 213.007 -1.500 0.219 108.632 (Enter /mnt/data/applications/G09/g09/l716.exe) PT593.300S Fri Sep 1 16:46:05 2017 -18.77138 -9.95751 -9.94800 -9.91342 -9.91309 -9.91210 -9.90254 -9.90046 -9.89884 -9.89382 -9.89296 -0.95917 -0.78148 -0.71339 -0.69131 -0.64337 -0.61902 -0.59955 -0.56471 -0.54003 -0.50003 -0.46072 -0.43838 -0.41356 -0.40504 -0.38711 -0.38608 -0.36265 -0.35460 -0.34833 -0.34405 -0.34240 -0.32840 -0.31738 -0.29783 -0.29213 -0.27686 -0.21858 -0.21686 -0.20156 -0.04054 -0.03256 0.03278 0.05350 0.08065 0.09680 0.10068 0.10582 0.11448 0.11562 0.13426 0.14463 0.14555 0.14761 0.16583 0.17015 0.18656 0.19682 0.19821 0.20370 0.21882 0.23871 0.24042 0.25262 0.26418 0.28197 0.29047 0.29258 0.30214 0.31484 0.32289 0.34171 0.35145 0.36214 0.36919 0.37826 0.38278 0.38687 0.40040 0.40373 0.41672 0.41817 0.43413 0.44061 0.44936 0.46571 0.48703 0.49627 0.53709 0.54608 0.57142 0.58352 0.63762 0.65772 0.67773 0.71551 0.72347 0.75955 0.80571 0.82172 0.85944 0.86935 0.90941 0.95220 0.97741 0.98322 1.00348 1.00547 1.03613 1.06741 1.08478 1.10774 1.12363 1.14859 1.15331 1.19664 1.20356 1.22357 1.30776 1.34036 1.36525 1.44634 1.61584 22.29839 22.48604 22.54168 22.58234 22.61795 22.64139 22.64947 22.69022 22.72323 22.80325 41.49007 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O C C C C C C C C C C H H H H H H H H H H H H -0.305427 -0.217569 -0.360976 0.492176 -0.612566 -0.389272 0.334706 0.324841 -0.412621 -0.813998 -0.808664 0.232617 0.223710 0.228962 0.233134 0.259462 0.229865 0.229049 0.226561 0.225479 0.224741 0.226230 0.229559 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.305427 0.015049 0.091696 0.492176 -0.379432 -0.129810 0.334706 0.324841 -0.182756 -0.132908 -0.128134 0.00000 -7.71406646e-01 4.89483745e-01 7.05803979e-01 1.53926078e+02 -5.60170917e-01 1.09141662e+02 2.82318119e+00 -1.14091508e+00 6.48053453e+01 -4.6733 0.0005 0.0010 0.0010 2.9885 15.9142 45.1058 102.0677 118.9660 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.0947 102.0606 118.9623 156.0211 162.2111 190.0819 256.5496 285.1821 317.4754 394.9785 413.0624 446.3922 519.1635 570.2114 588.5794 700.0745 722.2006 728.8383 746.6777 807.4032 840.2326 885.8929 908.7457 961.6046 970.6151 992.1642 1006.2084 1019.1441 1029.7062 1053.2290 1095.5626 1104.8890 1125.6064 1169.5024 1204.6404 1227.0657 1258.8667 1295.0751 1341.3942 1380.1391 1392.2314 1405.6250 1423.3049 1461.9144 1468.6053 1473.4545 1475.9813 1478.4528 1505.1090 1586.0955 1627.1321 2967.8110 2969.0938 3038.6312 3042.7897 3055.7862 3081.4564 3084.3133 3085.5817 3106.8461 3120.8885 3151.5677 3165.9444 3.9273 2.8935 1.0683 4.2000 1.1308 2.6563 2.9510 2.6972 4.4157 3.5166 3.3653 2.8344 3.8709 4.5033 3.1841 3.1445 5.7449 2.9834 4.8687 4.7720 1.3633 1.3866 2.8907 1.3451 1.4877 1.6102 1.4901 1.1843 1.4514 1.6534 1.3582 1.2992 1.8157 1.5436 2.6228 1.7295 2.0893 1.4342 3.2504 4.0231 1.2436 1.2846 2.2561 1.0470 1.1384 1.2739 1.0467 1.1478 2.6702 6.5107 6.3455 1.0373 1.0382 1.0969 1.0968 1.0520 1.0986 1.0978 1.0905 1.0908 1.0882 1.0955 1.1195 0.0047 0.0178 0.0089 0.0602 0.0175 0.0565 0.1144 0.1292 0.2622 0.3232 0.3383 0.3328 0.6147 0.8627 0.6499 0.9080 1.7654 0.9337 1.5993 1.8329 0.5671 0.6412 1.4065 0.7328 0.8258 0.9339 0.8889 0.7247 0.9067 1.0806 0.9605 0.9344 1.3554 1.2439 2.2425 1.5342 1.9508 1.4173 3.4458 4.5150 1.4202 1.4954 2.6928 1.3184 1.4467 1.6295 1.3435 1.4782 3.5640 9.6502 9.8983 5.3832 5.3926 5.9674 5.9831 5.7878 6.1462 6.1529 6.1171 6.2036 6.2448 6.4107 6.6112 3.2396 4.3146 0.4227 3.1290 1.2858 2.4654 2.9505 1.1486 1.8854 4.3511 0.7346 5.8270 2.6243 3.4236 5.5043 3.4608 11.4101 3.6033 6.2269 45.9292 21.1870 5.9033 3.4299 4.6268 16.2209 0.1449 5.7589 0.9941 17.0046 0.0058 9.1959 2.3489 10.3526 0.7624 2.7219 0.7041 1.6902 2.0695 15.7925 0.0992 5.9709 17.8186 5.1627 0.1078 8.6643 23.2508 30.4375 0.6888 21.8564 1.6437 3.7013 63.5315 12.0059 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