Gaussian 09 GINC-KIMIK2123 CBGUSER 000035482 EM64L-G09RevD.01 5-May-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 100.07430000000001 0 1 AuxInfo=1/0/N:5,7,3,2,6,8,4,1/CRV:5.3,7.3/rA:22OCCC3CC3CCHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s1s6;s2;s2;s3;s3;s5;s5;s5;s6;s7;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6845.inp" -scrdir="/scratch/" chk=000035482.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 000035482 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 22 3 4 9 10 5 11 12 6 7 13 14 15 8 16 17 18 19 20 21 1.4226 0.9727 1.5299 1.5118 1.098 1.0968 1.5209 1.0964 1.0968 1.3472 1.5064 1.0946 1.0947 1.0945 1.496 1.0895 1.0924 1.0947 1.0958 1.0935 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 3 4 4 9 2 2 2 5 5 11 2 2 6 3 3 3 13 13 14 4 4 8 4 4 4 17 17 18 1 1 1 6 6 20 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 22 4 9 10 9 10 10 5 11 12 11 12 12 6 7 7 13 14 15 14 15 15 8 16 16 17 18 19 18 19 19 6 20 21 20 21 21 107.6762 112.0425 109.0618 110.5439 109.1809 110.0084 105.7975 111.3871 110.144 110.1309 108.9763 109.03 107.0623 124.3907 115.2519 120.3483 111.009 110.9888 110.2509 108.334 108.0693 108.0832 127.3718 117.0976 115.5223 114.2149 110.1611 109.9229 108.1258 106.0587 108.1191 108.5037 107.6284 107.4647 110.1306 113.5032 109.4086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 4 4 4 9 9 9 10 10 10 3 3 9 9 10 10 2 2 2 11 11 11 12 12 12 2 2 7 7 2 2 2 6 6 6 4 4 4 16 16 16 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 20 21 5 11 12 5 11 12 5 11 12 6 7 6 7 6 7 13 14 15 13 14 15 13 14 15 8 16 8 16 17 18 19 17 18 19 1 20 21 1 20 21 63.9457 -176.9008 -59.158 178.9747 -59.9851 57.8756 57.982 179.0222 -63.1171 -57.9361 63.1041 -179.0351 -91.8218 87.0765 29.102 -151.9997 144.7871 -36.3146 -60.3611 60.1852 179.9143 177.9185 -61.5352 58.1939 61.379 -178.0746 -58.3456 178.8487 -2.253 0.0034 178.9017 167.7304 -70.365 48.6774 -13.3231 108.5814 -132.3762 -151.7529 90.6789 -32.3696 29.3339 -88.2343 148.7171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 132 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 22 22 22 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= 14406 LenC2= 2817 LenP2D= 10035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.91D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00176 0.00202 0.00341 0.00401 0.01295 0.01533 0.01852 0.02927 0.03622 0.04146 0.04899 0.05401 0.05556 0.05598 0.06318 0.06888 0.07259 0.07308 0.08195 0.09429 0.11909 0.12185 0.12963 0.14370 0.15474 0.15997 0.16000 0.16017 0.16036 0.16055 0.16191 0.16750 0.20635 0.22010 0.22404 0.22772 0.24443 0.28652 0.29777 0.30538 0.32030 0.32441 0.33531 0.33931 0.34065 0.34106 0.34192 0.34260 0.34281 0.34309 0.34427 0.34466 0.34590 0.34694 0.35311 0.36832 0.40295 0.52873 0.60685 RFO step: Lambda=-1.53251368D-09. 1 2 3 0.00144794 0.00000158 0.00000000 0.00000146 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2.80588 1.87354 2.93900 2.88424 2.09262 2.09939 2.91759 2.09343 2.09320 2.58351 2.87163 2.09063 2.09087 2.08881 2.85114 2.07993 2.08261 2.09100 2.09417 2.08665 2.09435 1.88263 1.98761 1.89279 1.88804 1.91522 1.91283 1.86306 1.95759 1.91912 1.89948 1.90759 1.91753 1.85998 2.09574 2.01378 2.17360 1.93799 1.93820 1.94316 1.87872 1.88129 1.88179 2.23242 2.06301 1.98756 1.97681 1.93693 1.92360 1.88477 1.87733 1.85961 1.94618 1.80145 1.92541 1.93953 1.95787 1.88646 0.88066 2.96411 -1.30710 -3.13457 -1.00808 1.02321 1.01096 3.13745 -1.11444 -1.00346 1.12303 -3.12886 -1.88571 1.26822 0.23958 -2.88968 2.28010 -0.84917 -1.03343 1.05634 -3.12975 3.11670 -1.07672 1.02038 1.08162 -3.11180 -1.01470 3.11332 -0.00599 -0.04179 3.12208 -3.01497 -0.89162 1.16420 0.13957 2.26292 -1.96444 -2.16745 2.11623 0.00218 0.95267 -1.04684 3.12229 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00007 0.00000 -0.00005 -0.00004 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00004 0.00006 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00013 -0.00012 -0.00011 -0.00062 -0.00064 -0.00060 -0.00062 -0.00064 -0.00060 -0.00061 -0.00063 -0.00059 -0.00162 -0.00170 -0.00160 -0.00168 -0.00161 -0.00168 -0.00023 -0.00024 -0.00025 -0.00020 -0.00022 -0.00022 -0.00025 -0.00026 -0.00027 0.00003 0.00011 0.00011 0.00019 -0.00261 -0.00267 -0.00268 -0.00269 -0.00275 -0.00276 0.00055 0.00055 0.00052 0.00048 0.00047 0.00045 0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00007 -0.00007 -0.00008 -0.00016 -0.00015 -0.00016 -0.00012 -0.00011 -0.00012 -0.00014 -0.00013 -0.00013 0.00018 0.00015 0.00016 0.00012 0.00016 0.00013 -0.00010 -0.00009 -0.00010 -0.00010 -0.00008 -0.00009 -0.00011 -0.00010 -0.00011 0.00001 0.00002 0.00005 0.00005 0.00005 0.00004 0.00007 0.00002 0.00000 0.00004 0.00009 0.00009 0.00007 0.00009 0.00009 0.00007 0.00002 0.00001 0.00005 0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00005 0.00000 -0.00003 -0.00006 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00005 -0.00005 0.00004 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00005 -0.00005 0.00002 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00001 0.00002 -0.00020 -0.00019 -0.00018 -0.00078 -0.00080 -0.00075 -0.00073 -0.00075 -0.00071 -0.00074 -0.00076 -0.00072 -0.00144 -0.00154 -0.00144 -0.00155 -0.00144 -0.00155 -0.00033 -0.00033 -0.00034 -0.00030 -0.00030 -0.00031 -0.00036 -0.00036 -0.00037 0.00004 0.00012 0.00016 0.00024 -0.00255 -0.00263 -0.00261 -0.00267 -0.00275 -0.00272 0.00065 0.00064 0.00060 0.00057 0.00056 0.00052 2.80590 1.87355 2.93906 2.88425 2.09261 2.09940 2.91755 2.09342 2.09321 2.58353 2.87162 2.09064 2.09088 2.08882 2.85115 2.07992 2.08260 2.09103 2.09417 2.08666 2.09434 1.88262 1.98766 1.89280 1.88802 1.91516 1.91285 1.86308 1.95757 1.91910 1.89946 1.90760 1.91753 1.86003 2.09569 2.01382 2.17361 1.93800 1.93820 1.94318 1.87871 1.88128 1.88177 2.23243 2.06298 1.98758 1.97679 1.93693 1.92364 1.88471 1.87735 1.85960 1.94618 1.80145 1.92537 1.93954 1.95788 1.88649 0.88046 2.96392 -1.30728 -3.13535 -1.00888 1.02246 1.01023 3.13669 -1.11515 -1.00421 1.12226 -3.12959 -1.88714 1.26667 0.23814 -2.89123 2.27865 -0.85072 -1.03376 1.05601 -3.13009 3.11640 -1.07702 1.02007 1.08126 -3.11216 -1.01507 3.11337 -0.00586 -0.04163 3.12233 -3.01753 -0.89426 1.16159 0.13691 2.26018 -1.96716 -2.16680 2.11687 0.00277 0.95324 -1.04628 3.12281 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.005162 0.001448 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.958632e-09 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 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 22 3 4 9 10 5 11 12 6 7 13 14 15 8 16 17 18 19 20 21 1.4848 0.9914 1.5553 1.5263 1.1074 1.111 1.5439 1.1078 1.1077 1.3671 1.5196 1.1063 1.1064 1.1054 1.5088 1.1006 1.1021 1.1065 1.1082 1.1042 1.1083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 3 3 3 4 4 9 2 2 2 5 5 11 2 2 6 3 3 3 13 13 14 4 4 8 4 4 4 17 17 18 1 1 1 6 6 20 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 22 4 9 10 9 10 10 5 11 12 11 12 12 6 7 7 13 14 15 14 15 15 8 16 16 17 18 19 18 19 19 6 20 21 20 21 21 107.8667 113.8817 108.4491 108.177 109.734 109.5972 106.7454 112.1618 109.9572 108.8321 109.297 109.8665 106.5692 120.0769 115.3811 124.5378 111.0386 111.0505 111.3349 107.6429 107.7899 107.8188 127.9083 118.202 113.8789 113.2628 110.9781 110.2139 107.9891 107.5631 106.5477 111.5078 103.2156 110.3181 111.1268 112.1775 108.0865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 4 4 4 9 9 9 10 10 10 3 3 9 9 10 10 2 2 2 11 11 11 12 12 12 2 2 7 7 2 2 2 6 6 6 4 4 4 16 16 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 6 20 21 5 11 12 5 11 12 5 11 12 6 7 6 7 6 7 13 14 15 13 14 15 13 14 15 8 16 8 16 17 18 19 17 18 19 1 20 21 1 20 50.4582 169.831 -74.8912 -179.5976 -57.7589 58.6258 57.9239 179.7626 -63.8527 -57.4941 64.3446 -179.2707 -108.0431 72.6634 13.7271 -165.5664 130.6398 -48.6537 -59.2111 60.5238 -179.3213 178.5738 -61.6913 58.4636 61.9723 -178.2929 -58.138 178.3803 -0.343 -2.3945 178.8822 -172.7453 -51.0863 66.7036 7.9969 129.6559 -112.5542 -124.1855 121.2509 0.1247 54.5841 -59.9795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 100.07430000000001 AuxInfo=1/0/N:5,7,3,2,6,8,4,1/CRV:5.3,7.3/rA:22OCCC3CC3CCHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s1s6;s2;s2;s3;s3;s5;s5;s5;s6;s7;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.837797 0.000000 5.372650 1.529929 0.000000 3.627256 1.511780 2.522342 0.000000 6.736321 2.520070 1.520868 3.869080 0.000000 2.369089 2.530028 3.384053 1.347169 4.723971 0.000000 4.308748 2.549066 3.333968 1.506399 4.663538 2.476853 0.000000 1.422552 3.949988 4.723124 2.549434 6.140976 1.496030 3.018396 0.000000 4.888663 1.098014 2.154895 2.140532 2.737336 2.689195 3.428249 4.170586 0.000000 5.705292 1.096804 2.172875 2.150148 2.759377 3.343942 2.656100 4.654476 1.750522 0.000000 5.669115 2.167539 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-0.03539 0.04094 0.10361 0.08176 0.03925 -0.11793 0.08782 -0.52327 0.28680 -0.16679 -0.02884 0.48712 -0.20511 -0.08270 0.04956 -0.27005 -0.16042 0.21905 -0.08497 0.24701 -0.08947 -0.01562 -0.06401 0.09919 -0.03957 -1.83882 -0.19407 0.16063 -0.43007 0.21747 0.22892 0.88757 -0.32490 0.21686 0.53887 -0.13893 0.17030 0.09937 0.05397 0.23447 0.21893 0.12163 0.02990 -0.11072 0.46567 -0.18571 0.36931 -0.01483 0.00303 -0.02048 -0.01291 0.00557 -0.00885 -0.02453 -0.02760 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13228 0.85956 0.94452 0.88778 1.23512 1.06384 1.16821 0.45952 0.30240 0.37350 1.17425 0.81416 0.72583 0.66348 0.87735 0.92120 0.89169 0.10314 0.19631 0.14408 1.17427 0.81427 0.72913 0.58319 0.87281 0.91240 0.88558 0.07011 0.19543 0.14151 1.17444 0.81400 0.75488 0.36705 0.91305 0.87099 0.77612 -0.10639 -0.12993 0.12188 1.17422 0.81435 0.72706 0.66933 0.88259 0.92125 0.91963 0.14099 0.22284 0.21794 1.17439 0.81403 0.74803 0.52174 0.89803 0.90664 0.81353 0.03377 0.26513 0.25413 1.17417 0.81426 0.72528 0.72088 0.93505 0.89267 0.91954 0.25491 0.17986 0.22098 1.17431 0.81421 0.74606 0.60663 0.88693 0.78184 0.96445 0.12472 0.06360 0.21621 0.51691 0.26574 0.51724 0.28499 0.51980 0.27096 0.51837 0.26312 0.51538 0.27075 0.51552 0.27154 0.51573 0.26357 0.51703 0.22151 0.51715 0.24887 0.51308 0.25669 0.51337 0.25973 0.51852 0.25007 0.52365 0.27767 0.49878 0.16506 -2.0666 -1.0268 1.1437 2.5755 -60.0775 -49.9561 -49.5662 -3.9824 2.6794 1.5611 -6.8776 3.2438 3.6337 -3.9824 2.6794 1.5611 -23.7244 4.2635 0.4936 1.7974 -20.0145 4.4357 9.4629 4.6761 1.7703 5.0426 -1786.2685 -368.4124 -139.7380 -51.4761 -3.6789 21.5250 15.7815 1.2827 4.6503 -337.2027 -267.8219 -78.3661 20.3587 12.5240 12.4053 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.07430000000001 AuxInfo=1/0/N:5,7,3,2,6,8,4,1/CRV:5.3,7.3/rA:22OCCC3CC3CCHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s1s6;s2;s2;s3;s3;s5;s5;s5;s6;s7;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.830814 0.000000 5.453156 1.555254 0.000000 3.621645 1.526276 2.582702 0.000000 6.834503 2.571783 1.543920 3.946679 0.000000 2.474600 2.507999 3.540608 1.367137 4.852332 0.000000 4.274386 2.574299 3.259525 1.519602 4.642452 2.556157 0.000000 1.484808 3.957570 4.886742 2.584574 6.285107 1.508756 3.156663 0.000000 4.864746 1.107365 2.176032 2.167289 2.782679 2.602734 3.500497 4.106556 0.000000 5.706618 1.110951 2.175090 2.168218 2.776305 3.284080 2.754202 4.648130 1.780274 0.000000 5.757478 2.195939 1.107797 2.826739 2.177459 3.971061 2.950755 5.143195 3.096943 2.538647 0.000000 4.921761 2.181269 1.107676 2.815647 2.184711 3.419896 3.649418 4.652625 2.520757 3.087222 1.775956 0.000000 6.879206 2.829805 2.198635 4.260370 1.106315 4.925980 5.233481 6.401579 2.585935 3.130798 3.104993 2.551735 0.000000 7.497311 2.840436 2.198882 4.263647 1.106442 5.321202 4.764620 6.762861 3.154106 2.589258 2.541597 3.110311 1.786096 0.000000 7.433353 3.537694 2.201649 4.774838 1.105352 5.663815 5.342220 7.027776 3.796731 3.796693 2.524524 2.531184 1.786890 1.787321 0.000000 2.748312 2.675300 3.676248 2.121960 4.767434 1.100649 3.534373 2.198231 2.304303 3.533868 4.365892 3.437749 4.594692 5.325556 5.598230 0.000000 3.832741 3.536086 4.190883 2.201500 5.646203 2.736384 1.102072 2.761450 4.351974 3.811856 3.856509 4.385034 6.209124 5.839503 6.291770 3.827074 0.000000 4.887401 2.789950 2.921488 2.176581 4.273011 3.325872 1.106508 3.993644 3.847165 2.969127 2.274533 3.336696 5.045924 4.406874 4.790370 4.213779 1.786658 0.000000 5.127237 2.895785 3.777886 2.168182 4.947142 3.227654 1.108190 3.839679 3.796698 2.639411 3.462026 4.398151 5.541929 4.824008 5.730510 4.132805 1.783176 1.775087 0.000000 2.042935 4.577230 5.699597 3.304787 7.005560 2.167158 3.911205 1.104209 4.562542 5.150662 6.037193 5.535025 7.017311 7.416776 7.830585 2.563170 3.520413 4.869052 4.371278 0.000000 2.139101 4.281700 5.131842 2.767573 6.609054 2.183352 2.754722 1.108285 4.680195 4.839421 5.153165 4.997770 6.894332 7.002042 7.308622 3.124277 2.024718 3.571468 3.415455 1.790927 0.000000 0.991436 4.599034 4.947918 3.494611 6.343536 2.580669 4.115520 2.022594 4.723578 5.556231 5.196871 4.295890 6.454715 7.083723 6.826907 2.880527 3.753832 4.519486 5.097647 2.865352 2.486934 0.000000 3.6578198 0.8126318 0.7329060 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= 107 107 107 107 107 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 14406 LenC2= 2810 LenP2D= 9980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.91D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -349.609131947047 -349.684617079011 -0.075485131964 -349.846505594752 -0.161888515740 -349.850390264095 -0.003884669344 -349.853147032940 -0.002756768844 -349.853325572660 -0.000178539720 -349.853336035815 -0.000010463156 -349.853336911245 -0.000000875430 -349.853410926082 -0.000074014837 -349.853411042181 -0.000000116099 -349.853411041357 0.000000000824 -349.853411046122 -0.000000004765 -349.853411046457 -0.000000000335 -349.853411046488 -0.000000000031 -349.853411046494 -0.000000000007 -349.853411046 15 3.485237989508e+02 -1.562475821033e+03 4.900730905171e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18344852. IVT= 55098 IEndB= 55098 NGot= 4160749568 MDV= 4143369030 LenX= 4143369030 LenY= 4143356925 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.13066372e-01 -4.03971414e-01 4.49951738e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029697143 0.022585511 -0.006212647 0.011906897 0.006040572 -0.003877585 -0.003945507 -0.000642328 0.000709050 0.000776274 -0.015666148 0.003209464 -0.004835738 0.001930228 0.002718624 -0.011739011 0.002484586 -0.006420762 -0.001367844 -0.004612225 -0.001094394 -0.010660298 -0.007303132 -0.002682670 -0.000837714 0.005961195 -0.004384296 -0.004722085 -0.006028363 0.000052294 0.001335644 -0.004430316 0.006184718 0.005551768 0.003776388 0.001607163 -0.000793674 0.004437638 -0.005838840 -0.004610827 -0.005158774 -0.002777675 -0.005742977 0.003389573 0.004137566 0.004376796 0.007423762 -0.004339562 0.006227847 0.000256255 0.001691814 -0.004644916 -0.003192689 0.007785022 -0.005263703 -0.005583104 -0.001754676 0.007381804 -0.001563330 -0.004024914 -0.002743208 -0.013899697 0.004438752 -0.005346672 0.009794400 0.010873551 0.029697143 0.007316896 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -349.863880934264 -349.863928703715 -0.000047769450 -349.863996282941 -0.000067579226 -349.863995397854 0.000000885087 -349.863996549963 -0.000001152110 -349.863996551778 -0.000000001815 -349.863996565260 -0.000000013482 -349.863996565713 -0.000000000453 -349.863996565719 -0.000000000006 -349.863996566 9 3.479753836086e+02 -1.550809669235e+03 4.845494459131e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18343659. IVT= 55098 IEndB= 55098 NGot= 4160749568 MDV= 4143369030 LenX= 4143369030 LenY= 4143356925 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= 5886 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 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 -18.749415 -9.938255 -9.915311 -9.896447 -9.896370 -9.893817 -9.893058 -9.884887 -0.912300 -0.744298 -0.695334 -0.648329 -0.619783 -0.575743 -0.527447 -0.469553 -0.443785 -0.422275 -0.395852 -0.384281 -0.380974 -0.368681 -0.353960 -0.337742 -0.327874 -0.317357 -0.299192 -0.292503 -0.284141 -0.267727 -0.220869 -0.202141 -0.025422 0.064235 0.080422 0.088475 0.106069 0.112412 0.121827 0.125175 0.139435 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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 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13241 0.85946 0.95064 0.90567 1.17996 1.11742 1.12447 0.44477 0.38391 0.34524 1.17430 0.81418 0.72446 0.67984 0.87087 0.91285 0.88077 0.09715 0.19455 0.14872 1.17432 0.81430 0.72660 0.60271 0.85986 0.90905 0.87563 0.07161 0.19330 0.13796 1.17451 0.81403 0.75851 0.37814 0.90766 0.84626 0.77806 -0.09332 -0.07967 0.06597 1.17426 0.81438 0.72543 0.68306 0.87336 0.91421 0.91231 0.14579 0.22138 0.21830 1.17443 0.81409 0.74807 0.53545 0.89149 0.88335 0.82130 0.02447 0.24591 0.26035 1.17420 0.81430 0.72221 0.73438 0.93198 0.88819 0.90927 0.24961 0.18461 0.20600 1.17440 0.81420 0.74357 0.63242 0.89063 0.79620 0.90352 0.13302 0.08492 0.19464 0.51378 0.27352 0.51074 0.29971 0.51548 0.28735 0.51370 0.27241 0.51074 0.27673 0.51067 0.27916 0.51097 0.26985 0.51401 0.24288 0.51237 0.26403 0.50932 0.26447 0.50669 0.26273 0.51418 0.26470 0.51708 0.29480 0.48997 0.17715 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 O C C C C C C C H H H H H H H H H H H H H H -0.443958 -0.497698 -0.365336 0.449845 -0.682486 -0.398898 -0.814752 -0.367527 0.212692 0.189550 0.197164 0.213886 0.212531 0.210173 0.219180 0.243114 0.223605 0.226214 0.230578 0.221121 0.188114 0.332886 0.00000 -9.92245892e-01 -4.91622223e-01 2.29489778e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5220 -1.2496 0.5833 2.8744 -61.2746 -50.7133 -49.5010 -4.6342 0.1119 0.2407 -7.4449 3.1163 4.3286 -4.6342 0.1119 0.2407 -33.2728 1.2892 -1.2547 -1.4155 -21.2312 -5.1998 9.0831 5.7477 0.2860 1.2876 -1848.3748 -347.8660 -165.7726 -59.1358 -31.6963 17.1004 18.5953 7.0713 12.7070 -351.5912 -282.1833 -78.5554 9.3966 10.8685 14.7839 0 -349.8639966 9.666E-9 6.118E-6 -5.5351256,2.3168824,3.2182432,-3.4454258,0.0831687,0.1789276 C01 [X(C7H14O1)] -0.9922459 -0.4916222 0.2294898 @ 0.000004821 0.000001788 0.000012156 0.000005377 -0.000005157 -0.000023765 -0.000020314 0.000009043 0.000011931 -0.000000481 -0.000004912 0.000006463 0.000016149 -0.000001910 -0.000000012 0.000003286 0.000004892 0.000006140 -0.000002804 0.000005204 -0.000008027 -0.000004417 -0.000008672 -0.000000983 0.000004143 0.000001761 0.000001528 0.000001506 0.000003060 -0.000001206 -0.000000755 -0.000002449 -0.000005768 0.000001081 -0.000001940 -0.000003487 0.000000711 0.000004001 -0.000003145 -0.000002024 0.000000483 -0.000008006 -0.000004023 -0.000001523 -0.000004394 0.000000446 0.000002104 0.000004517 -0.000000897 -0.000003488 -0.000000466 -0.000003159 -0.000001155 0.000000418 0.000001122 -0.000003079 -0.000001786 0.000003954 0.000001311 0.000004919 0.000000265 0.000001495 0.000004529 -0.000003990 -0.000000858 0.000008444 100.07430000000001 AuxInfo=1/0/N:5,7,3,2,6,8,4,1/CRV:5.3,7.3/rA:22OCCC3CC3CCHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s1s6;s2;s2;s3;s3;s5;s5;s5;s6;s7;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000035482 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 100.07430000000001 0 1 AuxInfo=1/0/N:5,7,3,2,6,8,4,1/CRV:5.3,7.3/rA:22OCCC3CC3CCHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s1s6;s2;s2;s3;s3;s5;s5;s5;s6;s7;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21295.inp" -scrdir="/scratch/" chk=000035482-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000035482 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000296 0.000068 0.017666 0.006161 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.918326e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 368.4208531545 108 248 108 32 32 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 22 22 22 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 0 100.07430000000001 AuxInfo=1/0/N:5,7,3,2,6,8,4,1/CRV:5.3,7.3/rA:22OCCC3CC3CCHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s1s6;s2;s2;s3;s3;s5;s5;s5;s6;s7;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.830814 0.000000 5.453156 1.555254 0.000000 3.621645 1.526276 2.582702 0.000000 6.834502 2.571783 1.543920 3.946679 0.000000 2.474600 2.507999 3.540608 1.367137 4.852332 0.000000 4.274386 2.574299 3.259525 1.519602 4.642452 2.556157 0.000000 1.484808 3.957570 4.886742 2.584574 6.285107 1.508756 3.156663 0.000000 4.864745 1.107365 2.176033 2.167289 2.782680 2.602734 3.500497 4.106555 0.000000 5.706618 1.110951 2.175091 2.168219 2.776305 3.284080 2.754202 4.648130 1.780274 0.000000 5.757478 2.195939 1.107797 2.826738 2.177458 3.971061 2.950755 5.143195 3.096943 2.538647 0.000000 4.921762 2.181268 1.107675 2.815647 2.184710 3.419896 3.649418 4.652625 2.520757 3.087222 1.775956 0.000000 6.879206 2.829806 2.198636 4.260370 1.106315 4.925980 5.233482 6.401579 2.585935 3.130798 3.104993 2.551734 0.000000 7.497311 2.840436 2.198881 4.263647 1.106442 5.321202 4.764620 6.762860 3.154106 2.589258 2.541597 3.110310 1.786096 0.000000 7.433353 3.537694 2.201649 4.774838 1.105353 5.663815 5.342220 7.027776 3.796731 3.796694 2.524523 2.531184 1.786891 1.787322 0.000000 2.748312 2.675299 3.676247 2.121960 4.767434 1.100648 3.534373 2.198231 2.304302 3.533867 4.365891 3.437748 4.594692 5.325555 5.598229 0.000000 3.832741 3.536085 4.190882 2.201499 5.646202 2.736385 1.102071 2.761450 4.351974 3.811856 3.856509 4.385034 6.209124 5.839502 6.291770 3.827074 0.000000 4.887400 2.789950 2.921488 2.176581 4.273011 3.325872 1.106508 3.993643 3.847164 2.969127 2.274534 3.336695 5.045924 4.406874 4.790370 4.213778 1.786657 0.000000 5.127237 2.895786 3.777887 2.168182 4.947143 3.227655 1.108190 3.839679 3.796698 2.639412 3.462026 4.398152 5.541930 4.824008 5.730511 4.132805 1.783176 1.775087 0.000000 2.042934 4.577230 5.699597 3.304787 7.005560 2.167158 3.911205 1.104209 4.562542 5.150662 6.037193 5.535026 7.017311 7.416776 7.830585 2.563170 3.520413 4.869052 4.371278 0.000000 2.139101 4.281700 5.131842 2.767573 6.609053 2.183352 2.754721 1.108285 4.680195 4.839421 5.153165 4.997770 6.894332 7.002042 7.308622 3.124277 2.024719 3.571468 3.415455 1.790927 0.000000 0.991436 4.599034 4.947919 3.494611 6.343536 2.580669 4.115521 2.022595 4.723578 5.556232 5.196871 4.295891 6.454716 7.083723 6.826907 2.880527 3.753832 4.519486 5.097648 2.865352 2.486934 0.000000 C7H14O 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 0 100.07430000000001 AuxInfo=1/0/N:5,7,3,2,6,8,4,1/CRV:5.3,7.3/rA:22OCCC3CC3CCHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s1s6;s2;s2;s3;s3;s5;s5;s5;s6;s7;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.6578198 0.8126318 0.7329060 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= 14406 LenC2= 2810 LenP2D= 9980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.91D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -349.639496120407 -349.705030251049 -0.065534130641 -349.853824338877 -0.148794087828 -349.859842546867 -0.006018207990 -349.863899944767 -0.004057397899 -349.863969647594 -0.000069702828 -349.863985538976 -0.000015891381 -349.863987154708 -0.000001615732 -349.864018345025 -0.000031190316 -349.864018423461 -0.000000078437 -349.864018421422 0.000000002039 -349.864018426271 -0.000000004849 -349.864018426541 -0.000000000270 -349.864018426577 -0.000000000036 -349.864018426583 -0.000000000006 -349.864018427 15 3.479753585892e+02 -1.550809761025e+03 4.845495308542e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18343627. IVT= 55066 IEndB= 55066 NGot= 939524096 MDV= 922143590 LenX= 922143590 LenY= 922131485 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= 5886 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18342693. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.52D-15 1.45D-09 XBig12= 1.29D+02 7.34D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.52D-15 1.45D-09 XBig12= 2.96D+01 1.13D+00. 66 vectors produced by pass 2 Test12= 3.52D-15 1.45D-09 XBig12= 4.65D-02 2.62D-02. 66 vectors produced by pass 3 Test12= 3.52D-15 1.45D-09 XBig12= 3.97D-06 1.97D-04. 24 vectors produced by pass 4 Test12= 3.52D-15 1.45D-09 XBig12= 1.64D-10 1.77D-06. 2 vectors produced by pass 5 Test12= 3.52D-15 1.45D-09 XBig12= 7.73D-15 9.96D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 290 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.294 -7.243 76.303 2.514 -1.880 65.069 158.168 -28.848 128.757 6.609 -5.362 104.526 (Enter /mnt/data/applications/G09/g09/l716.exe) PT476.400S Fri May 5 14:40:52 2017 -18.74942 -9.93826 -9.91531 -9.89644 -9.89637 -9.89382 -9.89305 -9.88488 -0.91230 -0.74430 -0.69533 -0.64833 -0.61978 -0.57574 -0.52744 -0.46955 -0.44379 -0.42227 -0.39585 -0.38428 -0.38097 -0.36868 -0.35396 -0.33774 -0.32787 -0.31735 -0.29919 -0.29250 -0.28414 -0.26773 -0.22087 -0.20214 -0.02543 0.06424 0.08043 0.08848 0.10606 0.11242 0.12182 0.12518 0.13944 0.14166 0.15530 0.16347 0.17185 0.17510 0.18388 0.19190 0.19684 0.20896 0.21750 0.23435 0.25159 0.25698 0.27154 0.27949 0.29411 0.30096 0.31175 0.32655 0.33071 0.35690 0.36381 0.37777 0.39578 0.40572 0.42012 0.45823 0.47505 0.47557 0.50168 0.54115 0.57214 0.60372 0.65289 0.70456 0.73167 0.76013 0.85735 0.86565 0.89985 0.90897 0.94927 0.98099 1.00067 1.02308 1.04010 1.05280 1.07378 1.08574 1.10179 1.11653 1.13420 1.17996 1.21263 1.23006 1.28319 1.33077 1.43741 1.61603 22.38673 22.54300 22.57971 22.61449 22.64725 22.67333 22.73386 41.47863 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 O C C C C C C C H H H H H H H H H H H H H H -0.443954 -0.497659 -0.365300 0.449598 -0.682434 -0.398835 -0.814724 -0.367459 0.212712 0.189565 0.197178 0.213869 0.212514 0.210155 0.219153 0.243092 0.223608 0.226247 0.230607 0.221107 0.188084 0.332876 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O C C C C C C C -0.111079 -0.095382 0.045748 0.449598 -0.040612 -0.155743 -0.134261 0.041732 0.00000 -9.84242511e-01 5.24967467e-01 -1.84643741e-01 1.05294080e+02 -7.24328594e+00 7.63028243e+01 2.51425095e+00 -1.87959514e+00 6.50690725e+01 -0.0011 -0.0010 -0.0006 2.6745 11.7100 14.1953 38.7820 65.0534 68.2443 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 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 38.5409 64.8897 68.2201 113.2869 144.3772 204.8695 224.2992 279.5960 313.5923 350.9813 361.5717 439.8228 501.5445 570.6978 742.5294 795.1837 845.9225 865.6319 906.1978 927.0573 956.5338 990.9628 1029.3283 1055.0480 1070.1473 1098.1661 1131.8571 1149.4033 1216.9133 1230.3006 1278.8317 1284.1331 1287.3215 1337.0266 1350.2806 1380.2669 1389.0683 1396.1186 1457.8378 1466.3265 1468.8810 1474.6580 1476.5152 1481.5144 1486.9559 1679.0932 2958.3193 2970.6815 2973.7007 2981.9831 2982.6357 3016.4019 3040.6199 3042.3587 3054.7617 3072.6508 3074.2573 3091.4521 3094.9151 3551.5743 1.8338 2.5058 2.7480 1.5679 1.5736 3.0704 1.1238 2.0081 2.8944 1.2798 2.7091 3.1182 2.4079 2.6110 1.1039 2.7368 1.6074 1.3033 1.6879 3.3365 1.7735 1.5782 1.5869 2.3863 1.9266 2.0873 2.1974 1.1489 1.9534 1.3186 1.2737 1.2344 1.2531 1.4977 1.2389 1.3387 1.2112 1.2633 1.0760 1.0833 1.0579 1.0542 1.0453 1.0811 1.0832 6.5986 1.0612 1.0399 1.0356 1.0615 1.0615 1.0972 1.1008 1.0967 1.0976 1.1014 1.0993 1.0927 1.0938 1.0662 0.0016 0.0062 0.0075 0.0119 0.0193 0.0759 0.0333 0.0925 0.1677 0.0929 0.2087 0.3554 0.3569 0.5010 0.3586 1.0196 0.6777 0.5754 0.8167 1.6895 0.9560 0.9131 0.9906 1.5650 1.3000 1.4831 1.6586 0.8943 1.7044 1.1759 1.2273 1.1993 1.2235 1.5775 1.3309 1.5026 1.3770 1.4508 1.3473 1.3723 1.3448 1.3507 1.3427 1.3981 1.4110 10.9610 5.4719 5.4068 5.3957 5.5616 5.5637 5.8816 5.9964 5.9808 6.0345 6.1264 6.1211 6.1527 6.1729 7.9237 0.2989 0.9828 0.9639 0.6427 1.0867 1.2408 0.2152 23.6646 7.1023 122.7912 4.7926 10.6723 1.2857 6.2449 6.1802 4.2499 11.3499 6.1442 0.0362 134.3327 5.1458 7.1363 0.4616 0.9507 16.7462 9.3120 2.1245 10.0104 7.0948 0.6573 3.2409 1.5488 18.3965 1.8238 20.4544 17.4095 9.7648 27.4703 2.6164 2.5717 7.7799 4.4681 11.4207 13.7233 22.1136 16.9558 23.6584 22.3960 48.4242 42.7550 59.7195 4.0413 23.1628 21.4872 26.7520 81.5009 48.8000 16.1475 43.6114 4.1697 8 6 6 6 6 6 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