Gaussian 09 GINC-KIMIK2032 CBGUSER 000077643 EM64L-G09RevD.01 11-Jun-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 152.1058 0 1 AuxInfo=1/0/N:5,6,7,11,9,12,4,10,8,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:26OOCC3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s4;s2s8;s9;s10s11;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22794.inp" -scrdir="/scratch/" chk=000077643.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 000077643 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 11 11 12 8 25 10 26 4 5 6 7 8 9 13 14 15 16 17 18 19 20 21 10 11 22 12 12 23 24 1.3637 0.9708 1.3624 0.9709 1.5377 1.5441 1.5441 1.5455 1.3726 1.3739 1.0984 1.0968 1.0968 1.0966 1.097 1.0931 1.0965 1.0965 1.0936 1.3949 1.3948 1.0813 1.3949 1.3949 1.0863 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 8 10 4 4 4 5 5 6 3 3 8 3 3 3 13 13 14 3 3 3 16 16 17 3 3 3 19 19 20 1 1 4 4 4 11 2 2 8 9 9 12 10 10 11 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 25 26 5 6 7 6 7 7 8 9 9 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 4 10 10 11 22 22 8 12 12 12 23 23 11 24 24 109.6413 109.6319 109.6565 109.6631 113.8636 109.1967 107.1708 107.1653 119.1911 117.5948 123.2142 109.897 112.7147 112.7713 105.2729 105.5865 110.0866 111.0642 110.54 113.9607 107.1282 107.6134 106.1877 111.13 110.6616 113.2227 107.6253 106.7377 107.1901 121.7936 119.8027 118.4038 118.3791 126.4401 115.1808 120.6182 119.3833 119.9985 120.0007 120.0873 119.9119 120.0038 120.3668 119.6294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 25 25 26 26 5 5 6 6 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 9 9 3 3 8 8 1 1 4 4 4 4 22 22 2 2 8 8 9 9 23 23 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 8 8 10 10 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 4 10 8 12 8 9 8 9 8 9 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 10 1 10 11 22 11 22 2 12 2 12 12 23 12 23 11 24 11 24 10 24 10 24 155.9557 -24.045 -22.5575 157.4363 -179.9979 -0.0049 60.1069 -119.9 -59.9443 120.0487 -179.3681 -62.2899 63.1262 -59.1884 57.8897 -176.6941 56.5757 173.6538 -60.93 51.6259 170.3984 -70.1099 -68.5497 50.2228 169.7145 175.6826 -65.5448 53.9469 -174.7727 -55.2565 65.1086 -53.328 66.1883 -173.4466 63.7781 -176.7057 -56.3406 -0.0038 179.9969 -179.9964 0.0043 179.9983 -0.0903 -0.0089 179.9024 -0.0028 -179.9966 179.9965 0.0027 0.0066 179.9749 -179.9146 0.0537 -179.9986 0.0062 -0.0047 -179.9999 0.0 179.9952 -179.9683 0.0269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4860 LenP2D= 17079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.33D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00280 0.00327 0.00350 0.00905 0.01346 0.01712 0.02028 0.02125 0.02166 0.02212 0.02339 0.02354 0.02652 0.03168 0.05114 0.05191 0.05378 0.05453 0.05598 0.05620 0.05635 0.05778 0.06453 0.12773 0.14603 0.15583 0.15782 0.15817 0.15979 0.15990 0.16005 0.16010 0.16027 0.16055 0.16139 0.16323 0.16932 0.16953 0.18221 0.21661 0.22108 0.23404 0.24324 0.25187 0.27994 0.28263 0.28548 0.30318 0.33874 0.33994 0.34009 0.34035 0.34065 0.34071 0.34153 0.34384 0.34605 0.35193 0.35219 0.35738 0.39023 0.40009 0.42581 0.44481 0.46467 0.47211 0.48982 0.51855 0.52427 0.53329 0.55358 RFO step: Lambda=-1.39899541D-07. 1 2 3 0.00094745 0.00000167 0.00000000 0.00000167 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.65954 1.88061 2.68312 1.86332 2.92351 2.93146 2.94756 2.94728 2.68579 2.68840 2.08885 2.08994 2.08993 2.08999 2.09118 2.08177 2.09121 2.08997 2.08174 2.68244 2.66797 2.06443 2.65369 2.67091 2.06892 2.07306 1.88199 1.95419 1.95454 1.91164 1.91158 1.88545 1.88568 1.91444 2.11806 2.13505 2.03007 1.90294 1.95417 1.95415 1.87714 1.87696 1.89536 1.93182 1.91571 1.93809 1.88776 1.89498 1.89433 1.91581 1.93165 1.93777 1.88781 1.89429 1.89536 2.12195 2.04948 2.11175 2.14010 2.07665 2.06644 1.97710 2.17950 2.12658 2.10006 2.09328 2.08985 2.05782 2.11101 2.11436 -3.14116 0.00011 -3.13443 0.00759 3.13993 -0.00090 1.04860 -2.09223 -1.05168 2.09067 -3.14016 -1.06518 1.06827 -1.03356 1.04142 -3.10832 1.03635 3.11133 -1.03840 1.06667 -3.13403 -1.03942 -1.06650 1.01599 3.11060 -3.11799 -1.03550 1.05912 3.13250 -1.06816 1.03807 -1.01740 1.06511 -3.11184 1.03394 3.11645 -1.06049 0.00084 -3.14042 -3.14147 0.00045 3.14065 -0.00044 -0.00022 -3.14131 0.00021 3.14139 3.14149 -0.00052 0.00003 3.14133 3.14112 -0.00077 3.14144 -0.00024 0.00031 -3.14137 -0.00007 -3.14158 -3.14137 0.00031 -0.00001 0.00007 0.00009 0.00000 0.00005 -0.00001 -0.00006 -0.00002 0.00005 -0.00009 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00008 0.00000 0.00000 -0.00005 0.00000 0.00003 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00004 -0.00001 0.00004 -0.00003 -0.00007 0.00004 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00008 -0.00017 -0.00001 0.00000 0.00004 -0.00002 0.00003 -0.00004 0.00006 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00009 -0.00001 -0.00003 0.00007 0.00001 -0.00002 0.00025 0.00008 0.00004 -0.00007 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00003 0.00003 0.00004 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00006 -0.00006 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00001 -0.00005 0.00002 0.00008 -0.00006 -0.00002 -0.00003 0.00002 0.00001 -0.00005 0.00004 0.00000 0.00002 -0.00004 0.00002 -0.00001 0.00007 -0.00005 0.00002 0.00012 0.00015 -0.00009 -0.00007 -0.00022 -0.00004 -0.00020 -0.00003 -0.00019 -0.00044 -0.00043 -0.00046 -0.00051 -0.00050 -0.00052 -0.00047 -0.00046 -0.00048 -0.00018 -0.00015 -0.00020 -0.00018 -0.00015 -0.00020 -0.00021 -0.00018 -0.00023 -0.00015 -0.00014 -0.00010 -0.00010 -0.00009 -0.00005 -0.00009 -0.00008 -0.00003 -0.00001 -0.00011 0.00014 0.00004 0.00010 -0.00001 -0.00005 -0.00016 -0.00024 -0.00001 -0.00015 0.00008 -0.00006 -0.00001 0.00005 0.00010 0.00007 0.00013 -0.00019 -0.00012 0.00018 0.00011 0.00013 0.00006 -0.00013 0.00019 0.00036 0.00000 0.00014 -0.00007 -0.00016 -0.00010 0.00007 -0.00027 0.00003 0.00002 0.00002 -0.00001 0.00005 0.00003 0.00002 0.00000 0.00003 -0.00007 0.00021 0.00001 0.00001 -0.00019 -0.00003 0.00009 0.00001 -0.00003 -0.00006 0.00002 0.00010 0.00005 -0.00002 -0.00008 -0.00008 -0.00005 0.00012 0.00005 0.00007 -0.00013 -0.00008 0.00007 0.00002 -0.00004 0.00006 -0.00009 -0.00001 -0.00003 0.00010 -0.00003 0.00001 0.00001 0.00003 0.00014 -0.00016 -0.00002 0.00018 -0.00016 -0.00002 0.00023 -0.00020 -0.00033 0.00024 0.00010 -0.00004 0.00005 -0.00002 0.00000 0.00002 -0.00002 0.00057 0.00078 -0.00462 -0.00459 0.00050 0.00007 0.00047 0.00004 0.00050 0.00007 -0.00105 -0.00107 -0.00109 -0.00104 -0.00106 -0.00108 -0.00112 -0.00114 -0.00116 -0.00091 -0.00090 -0.00079 -0.00087 -0.00087 -0.00076 -0.00083 -0.00082 -0.00071 0.00038 0.00041 0.00022 0.00036 0.00038 0.00019 0.00035 0.00038 0.00019 -0.00027 -0.00048 0.00014 -0.00007 0.00050 0.00027 0.00009 -0.00014 -0.00017 -0.00020 0.00003 0.00000 -0.00004 0.00018 0.00019 0.00041 0.00002 0.00005 0.00005 0.00008 -0.00003 -0.00006 -0.00025 -0.00028 -0.00013 0.00011 0.00019 -0.00002 0.00015 -0.00003 -0.00018 -0.00007 0.00003 -0.00021 0.00003 0.00001 0.00001 0.00001 0.00004 0.00002 0.00001 0.00001 0.00002 -0.00005 0.00012 0.00000 -0.00002 -0.00012 -0.00002 0.00007 0.00026 0.00005 -0.00002 -0.00005 0.00010 0.00004 -0.00001 -0.00006 -0.00008 -0.00008 0.00015 0.00008 0.00006 -0.00012 -0.00009 0.00006 0.00000 0.00002 0.00000 -0.00011 0.00002 -0.00003 0.00010 -0.00002 0.00004 0.00001 0.00002 0.00009 -0.00014 0.00005 0.00012 -0.00018 -0.00005 0.00025 -0.00019 -0.00038 0.00027 0.00010 -0.00001 0.00001 0.00000 -0.00001 0.00009 -0.00008 0.00060 0.00089 -0.00447 -0.00467 0.00044 -0.00016 0.00043 -0.00016 0.00047 -0.00012 -0.00149 -0.00151 -0.00155 -0.00155 -0.00156 -0.00160 -0.00159 -0.00161 -0.00165 -0.00109 -0.00105 -0.00099 -0.00106 -0.00102 -0.00096 -0.00104 -0.00100 -0.00094 0.00023 0.00026 0.00012 0.00025 0.00029 0.00015 0.00027 0.00030 0.00016 -0.00028 -0.00059 0.00028 -0.00003 0.00060 0.00026 0.00004 -0.00030 -0.00041 -0.00022 -0.00011 0.00008 -0.00010 0.00017 0.00024 0.00051 0.00008 0.00018 -0.00014 -0.00004 0.00014 0.00005 -0.00012 -0.00022 2.65941 1.88072 2.68331 1.86330 2.92366 2.93143 2.94737 2.94720 2.68582 2.68819 2.08888 2.08995 2.08994 2.08999 2.09122 2.08179 2.09122 2.08997 2.08176 2.68239 2.66809 2.06443 2.65367 2.67079 2.06890 2.07313 1.88225 1.95423 1.95451 1.91159 1.91168 1.88549 1.88567 1.91439 2.11799 2.13498 2.03022 1.90303 1.95423 1.95404 1.87705 1.87702 1.89536 1.93184 1.91572 1.93797 1.88777 1.89495 1.89443 1.91579 1.93169 1.93778 1.88783 1.89438 1.89522 2.12201 2.04960 2.11158 2.14004 2.07690 2.06625 1.97673 2.17978 2.12668 2.10004 2.09329 2.08985 2.05780 2.11110 2.11429 -3.14056 0.00101 -3.13890 0.00292 3.14036 -0.00106 1.04903 -2.09239 -1.05121 2.09056 3.14153 -1.06669 1.06672 -1.03511 1.03986 -3.10992 1.03476 3.10973 -1.04005 1.06558 -3.13508 -1.04041 -1.06756 1.01497 3.10964 -3.11903 -1.03650 1.05817 3.13273 -1.06790 1.03820 -1.01715 1.06540 -3.11169 1.03421 3.11676 -1.06033 0.00056 -3.14101 -3.14119 0.00043 3.14125 -0.00018 -0.00018 3.14158 -0.00020 3.14118 3.14137 -0.00044 -0.00006 3.14150 3.14136 -0.00026 3.14152 -0.00006 0.00017 -3.14141 0.00007 -3.14153 -3.14149 0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000022 0.007385 0.000948 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.005347e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 11 11 12 8 25 10 26 4 5 6 7 8 9 13 14 15 16 17 18 19 20 21 10 11 22 12 12 23 24 1.4074 0.9952 1.4198 0.986 1.5471 1.5513 1.5598 1.5596 1.4213 1.4226 1.1054 1.106 1.1059 1.106 1.1066 1.1016 1.1066 1.106 1.1016 1.4195 1.4118 1.0924 1.4043 1.4134 1.0948 1.097 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 8 10 4 4 4 5 5 6 3 3 8 3 3 3 13 13 14 3 3 3 16 16 17 3 3 3 19 19 20 1 1 4 4 4 11 2 2 8 9 9 12 10 10 11 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 25 26 5 6 7 6 7 7 8 9 9 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 4 10 10 11 22 22 8 12 12 12 23 23 11 24 24 107.8301 111.9668 111.9867 109.5292 109.5256 108.0283 108.0416 109.6896 121.3561 122.3296 116.3143 109.0307 111.9656 111.9648 107.5519 107.542 108.5959 110.6849 109.7623 111.0441 108.1604 108.5745 108.5372 109.768 110.6755 111.0263 108.1634 108.5349 108.596 121.579 117.4265 120.9945 122.6186 118.983 118.3984 113.2796 124.8764 121.844 120.3245 119.9361 119.7395 117.9042 120.9518 121.1441 -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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 25 25 26 26 5 5 6 6 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 9 9 3 3 8 8 1 1 4 4 4 4 22 22 2 2 8 8 9 9 23 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 8 8 10 10 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 4 10 8 12 8 9 8 9 8 9 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 10 1 10 11 22 11 22 2 12 2 12 12 23 12 23 11 24 11 24 10 24 10 -179.9751 0.0064 -179.5899 0.4346 179.9045 -0.0518 60.0801 -119.8762 -60.2568 119.7868 180.0821 -61.0303 61.2073 -59.2189 59.6687 -178.0937 59.3786 178.2662 -59.4962 61.1154 -179.5666 -59.5541 -61.1061 58.2118 178.2243 -178.6476 -59.3296 60.6829 179.4793 -61.2012 59.4773 -58.293 61.0265 -178.295 59.2402 178.5597 -60.7618 0.0481 -179.9328 -179.9931 0.026 179.9457 -0.0253 -0.0127 180.0163 0.0122 179.9886 179.9939 -0.0297 0.0019 179.9849 179.9731 -0.0439 179.9913 -0.0137 0.0178 -179.9872 -0.004 -179.999 -179.987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:5,6,7,11,9,12,4,10,8,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:26OOCC3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s4;s2s8;s9;s10s11;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.766566 0.000000 2.846947 4.906722 0.000000 2.390843 3.630456 1.537657 0.000000 4.364414 6.144109 1.544103 2.519122 0.000000 2.937715 5.248480 1.544109 2.519231 2.517235 0.000000 3.006963 5.342354 1.545482 2.583741 2.486320 2.486237 0.000000 1.363705 2.395305 2.511417 1.372607 3.803832 3.041096 3.123976 0.000000 3.662753 4.152091 2.491817 1.373899 2.703837 3.552148 3.611060 2.416122 0.000000 2.386692 1.362352 3.789963 2.377249 4.890695 4.333842 4.425712 1.394897 2.789793 0.000000 4.153526 3.654923 3.776924 2.377946 4.093895 4.706441 4.781929 2.789826 1.394776 2.416049 0.000000 3.659527 2.380452 4.282800 2.745239 5.006378 5.023224 5.112769 2.416016 2.415905 1.394899 1.394861 0.000000 4.982633 7.043049 2.178360 3.476316 1.098427 2.744833 2.683979 4.657214 3.799508 5.848344 5.191240 6.068953 0.000000 4.826372 6.346535 2.212527 2.816489 1.096840 2.776520 3.471158 4.121717 2.675494 5.057527 3.968345 4.995760 1.744801 0.000000 4.829029 6.354176 2.213179 2.824028 1.096780 3.496567 2.762603 4.127909 2.688031 5.066115 3.981359 5.007087 1.748392 1.797859 0.000000 3.397407 5.276685 2.191823 2.708211 2.839906 1.096633 3.460407 3.252845 3.468337 4.335977 4.499773 4.861435 3.203300 2.661353 3.856905 0.000000 3.876856 6.318725 2.185501 3.474233 2.683760 1.097027 2.769237 4.093007 4.402836 5.413261 5.651044 6.074002 2.452906 2.980996 3.708209 1.764847 0.000000 2.346426 4.856300 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4.414582 4.428394 5.313445 6.486112 6.105522 6.565070 5.439564 6.136749 2.399724 0.000000 4.541594 2.624542 5.369344 3.831823 6.051125 6.072978 6.165815 3.403178 3.398087 2.158451 2.150576 1.086598 7.125359 5.986024 5.997813 5.852567 7.133695 6.143668 7.221330 6.025099 6.196351 4.241639 2.473751 0.000000 0.970849 2.345207 3.757240 3.157382 5.259449 3.895493 3.725557 1.921531 4.315315 2.441298 4.570462 3.815529 5.891649 5.744604 5.629943 4.334532 4.804343 3.218607 4.645090 4.081112 2.979395 5.300462 5.638461 4.536496 0.000000 2.340749 0.970862 4.861463 3.798933 6.230987 4.960467 5.220278 2.450481 4.576262 1.920244 4.315603 3.161821 7.033382 6.469675 6.572361 5.035877 5.993121 4.391423 6.207683 5.487789 4.652167 5.650900 5.266987 3.528028 1.795726 0.000000 1.5377658 0.7671389 0.5758527 -9.90081 -9.89520 -9.89213 -9.88643 -9.87193 -9.86657 -9.86435 -1.02372 -0.99082 -0.79056 -0.73554 -0.67960 -0.66961 -0.61369 -0.60463 -0.57459 -0.56240 -0.54844 -0.49010 -0.46977 -0.43626 -0.42059 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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80808 -18.80547 -9.96048 -9.95712 -9.90844 -9.90081 -9.89520 -9.89213 -9.88643 -9.87193 -9.86657 -9.86435 -1.02372 -0.99082 -0.79056 -0.73554 -0.67960 -0.66961 -0.61369 -0.60463 -0.57459 -0.56240 -0.54844 -0.49010 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0.03411 -0.05178 -0.02483 -0.14293 0.16280 -0.03318 0.04405 -0.13647 0.09909 -0.10598 0.05410 0.02902 0.08627 0.00819 0.22980 -0.39132 0.33747 0.19907 0.37511 0.20016 -0.30616 -0.35830 0.01236 -0.27703 -0.87386 0.31156 -0.22409 0.05452 -0.10288 -0.21644 0.01186 -0.21974 0.04917 -0.05902 -0.15117 -0.05258 -0.02648 -0.00570 -0.01655 -0.02827 -0.03907 0.05713 0.53870 0.36501 -0.00067 0.00353 -0.00441 0.00527 -0.00006 0.00170 -0.00572 0.00012 -0.00387 -0.00200 -0.02994 0.00648 -0.00003 0.00038 -0.00082 -0.00042 0.00036 0.00028 0.00082 0.00004 0.00005 0.00026 0.00015 -0.00005 0.01345 -0.00469 -0.01163 0.01119 -0.02476 -0.03061 -0.01772 0.00273 0.06049 0.00621 -0.09933 -0.01231 -0.07480 -0.00869 0.03588 0.02732 0.02952 -0.02179 0.00475 0.04495 0.00975 -0.03597 0.04227 -0.04358 0.07421 0.04057 0.03222 -0.02605 -0.00819 0.01525 -0.05608 -0.00193 -0.08406 0.52616 0.32250 0.55073 0.84258 0.35588 -0.86952 -0.45161 0.43934 0.02126 -0.28785 -0.30507 -0.15322 0.28452 0.20264 -0.42190 0.05982 0.09006 0.60424 -0.38204 0.16472 0.05919 0.40509 0.12933 -0.02002 0.15624 -0.36437 0.34563 0.01667 -0.13707 -0.11868 -0.14848 0.00652 0.03244 0.01161 0.30061 0.24339 -0.12555 -0.01502 -0.03412 0.19301 0.42464 -0.18474 -0.23216 0.27752 0.08007 0.31756 0.08173 0.16710 -0.28279 -0.11614 -0.13504 0.03564 0.11367 0.17264 0.20269 -0.19116 -0.06831 -0.22924 0.14035 -0.05597 -0.10203 -0.13594 0.89401 -0.31411 -1.35306 -1.69177 0.19014 0.01530 0.54586 0.12464 0.09762 0.32961 0.00168 0.18791 0.18225 0.36847 0.08857 -0.31172 0.18296 0.01929 -0.01683 0.24898 0.10751 0.05622 0.22135 0.19783 -0.25742 0.10522 0.07351 -0.43991 -0.32222 0.00379 -0.02633 -0.01701 -0.02562 -0.00666 0.01394 0.03851 0.02738 0.00514 0.00726 0.00336 0.00361 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13223 0.85947 0.94490 0.89276 1.18421 1.01534 1.28766 0.39391 0.23025 0.48723 1.13224 0.85948 0.94754 0.88766 1.17423 1.01905 1.29042 0.39832 0.20600 0.49316 1.17435 0.81395 0.72730 0.49378 0.84814 0.86570 0.86396 0.04234 -0.04408 0.00147 1.17429 0.81382 0.75344 0.36199 0.91126 0.93329 0.79137 -0.14058 -0.18666 0.22124 1.17425 0.81418 0.72544 0.71808 0.90470 0.88968 0.91981 0.24824 0.16529 0.22831 1.17424 0.81424 0.72506 0.70403 0.91975 0.92021 0.87903 0.21569 0.22814 0.16775 1.17424 0.81424 0.72548 0.70064 0.91650 0.91790 0.88222 0.21509 0.22364 0.17116 1.17419 0.81383 0.76023 0.30423 0.95279 0.79379 0.88200 0.06056 0.05297 0.21539 1.17428 0.81399 0.74811 0.53656 0.93980 0.93847 0.78455 0.04520 0.13023 0.25843 1.17428 0.81390 0.76733 0.27972 0.85883 0.88242 0.85735 0.06952 -0.00730 0.21654 1.17436 0.81407 0.75121 0.52248 0.92796 0.93787 0.76474 -0.00959 0.13433 0.24891 1.17430 0.81408 0.74853 0.52592 0.95099 0.90290 0.79671 0.15355 0.03196 0.24824 0.51562 0.25946 0.51572 0.26310 0.51544 0.26388 0.51518 0.26669 0.51549 0.27697 0.51357 0.22775 0.51505 0.27538 0.51529 0.26873 0.51421 0.23803 0.52231 0.20837 0.52141 0.24814 0.51529 0.23375 0.49638 0.16983 0.49831 0.17127 -0.1420 -1.1106 -0.0091 1.1197 -75.0578 -62.5589 -75.5035 -3.7690 1.1297 0.3288 -4.0177 8.4812 -4.4634 -3.7690 1.1297 0.3288 7.6787 -12.7214 -0.2121 32.3126 4.4517 4.0477 7.9614 -2.6321 -1.9113 -2.3034 -1756.1524 -685.2839 -254.8882 47.8595 10.6111 -48.1510 6.1803 -0.3066 -0.3264 -384.2801 -340.9646 -181.3537 -10.3414 4.0359 -10.1425 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:5,6,7,11,9,12,4,10,8,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:26OOCC3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s4;s2s8;s9;s10s11;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.629460 0.000000 2.965797 4.955450 0.000000 2.468928 3.704208 1.547057 0.000000 4.495738 6.255941 1.551261 2.568423 0.000000 3.054583 5.269761 1.559781 2.537640 2.517343 0.000000 3.056810 5.272147 1.559631 2.537462 2.517433 2.550416 0.000000 1.407369 2.371493 2.588754 1.421259 3.905856 3.120779 3.122151 0.000000 3.728218 4.197265 2.602180 1.422642 2.898301 3.656708 3.655884 2.415888 0.000000 2.415778 1.419844 3.896966 2.472391 5.036210 4.440013 4.441744 1.419485 2.783493 0.000000 4.220574 3.755984 3.911299 2.486470 4.306562 4.835108 4.835035 2.814993 1.411827 2.413995 0.000000 3.721869 2.503626 4.439443 2.892389 5.224204 5.172509 5.173469 2.467861 2.450695 1.404275 1.413384 0.000000 5.089709 7.115518 2.178650 3.514611 1.105373 2.727411 2.728945 4.744032 3.996577 5.979000 5.407103 6.279569 0.000000 4.951379 6.470931 2.216527 2.856096 1.105951 2.776060 3.504900 4.212230 2.850950 5.193245 4.171420 5.204617 1.783903 0.000000 4.952827 6.473744 2.216512 2.857474 1.105943 3.504820 2.774795 4.214174 2.852775 5.196012 4.174019 5.207586 1.783783 1.796197 0.000000 3.634575 5.467668 2.207891 2.797872 2.771111 1.105973 3.520645 3.447042 3.604763 4.569260 4.693646 5.116360 3.096607 2.570261 3.804361 0.000000 3.914194 6.291173 2.196525 3.500754 2.733056 1.106607 2.780196 4.143626 4.570863 5.503245 5.833027 6.242725 2.475323 3.086446 3.754689 1.791834 0.000000 2.336738 4.683310 2.209191 2.788749 3.492313 1.101625 2.808818 2.831787 4.082401 4.122315 5.066996 5.099200 3.737826 3.804175 4.378323 1.792469 1.792565 0.000000 3.915040 6.292608 2.196478 3.500663 2.733959 2.779511 1.106621 4.144261 4.570618 5.504344 5.833293 6.243540 2.477883 3.756191 3.085566 3.792001 2.549777 3.143652 0.000000 3.638967 5.473015 2.207631 2.798232 2.770424 3.520576 1.105962 3.450304 3.603767 4.573390 4.694233 5.119092 3.097754 3.803106 2.568048 4.380279 3.792052 3.831614 1.791870 0.000000 2.339064 4.685005 2.208821 2.787649 3.492235 2.809150 1.101609 2.832285 4.080619 4.123052 5.065733 5.098947 3.739233 4.378172 3.802857 3.831449 3.145511 2.617938 1.792537 1.792689 0.000000 4.629432 5.289643 2.801490 2.173360 2.472036 3.912324 3.910797 3.411457 1.092449 3.875685 2.157262 3.428234 3.554562 2.251670 2.252803 3.780514 4.656647 4.579571 4.656074 3.777799 4.577368 0.000000 5.315394 4.666162 4.777757 3.469232 4.895598 5.732887 5.732340 3.909710 2.175918 3.410941 1.094826 2.175203 5.996774 4.626890 4.629301 5.492022 6.687882 6.062566 6.687907 5.491612 6.060847 2.477780 0.000000 4.597154 2.789376 5.536433 3.989387 6.288018 6.230977 6.232120 3.463008 3.451152 2.181755 2.192012 1.097016 7.355309 6.218842 6.222040 6.124486 7.312278 6.104401 7.313267 6.127601 6.104318 4.339046 2.523875 0.000000 0.995174 2.035518 3.946273 3.269774 5.461536 3.976324 3.979104 1.956722 4.371664 2.386474 4.587426 3.789448 6.082617 5.873560 5.875507 4.465163 4.832086 3.157942 4.833439 4.470725 3.160861 5.359960 5.661955 4.481124 0.000000 3.614779 0.986024 5.814806 4.463986 7.032369 6.170629 6.175744 3.231426 4.717427 2.008878 3.995145 2.602541 7.945263 7.179230 7.183998 6.283861 7.215738 5.620671 7.219626 6.293894 5.625318 5.796196 4.743893 2.474667 2.991107 0.000000 1.4973438 0.7316151 0.5528191 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4839 LenP2D= 16944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.84D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -538.862898782177 -538.943438143014 -0.080539360836 -539.152150186268 -0.208712043255 -539.165033734440 -0.012883548171 -539.172953028162 -0.007919293722 -539.173723755459 -0.000770727297 -539.173737291172 -0.000013535714 -539.173741731050 -0.000004439877 -539.173553433771 0.000188297279 -539.173553607206 -0.000000173435 -539.173553692064 -0.000000084858 -539.173553858205 -0.000000166141 -539.173553862527 -0.000000004323 -539.173553862653 -0.000000000126 -539.173553862719 -0.000000000066 -539.173553862724 -0.000000000005 -539.173553863 16 5.374044559583e+02 -2.721874323350e+03 9.131486051423e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.58847256e-02 -4.36949756e-01 -3.56763047e-03 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 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020596629 -0.029899550 0.007390242 0.033607008 -0.014870648 -0.007184564 -0.009397949 -0.002934375 0.001819011 -0.064914234 -0.010380902 -0.003802685 -0.012543668 -0.004022549 0.002909537 -0.004709929 0.001691069 0.009471832 0.005119001 0.000250353 -0.008659613 0.021393678 0.021773342 -0.002323066 0.025775226 0.026574807 0.000732093 -0.004627498 0.026529125 0.002520530 0.008468591 0.007524674 -0.000651459 0.012447409 0.006453216 -0.001456712 -0.005236434 -0.004348761 -0.000110796 0.003529258 0.003774650 0.003195093 0.003586909 0.003217895 -0.003310730 0.001949831 0.003410278 0.005654650 -0.007319396 0.001101381 -0.000695479 0.005940301 -0.003520674 -0.003524708 -0.006457447 0.001470864 0.002247802 0.000671974 0.003670455 -0.006335303 0.004831459 -0.004312566 0.002505303 -0.009904632 -0.002579768 -0.000012753 0.002966800 0.005477219 -0.000027147 0.006142928 -0.002711169 0.000402807 0.007798126 -0.015230500 -0.011594243 0.001479316 -0.018107865 0.010840359 0.064914234 0.012644886 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -539.205034770864 -539.205170177555 -0.000135406691 -539.205169703873 0.000000473682 -539.205171732174 -0.000002028301 -539.205073627893 0.000098104280 -539.205073734187 -0.000000106293 -539.205073765339 -0.000000031152 -539.205073901656 -0.000000136317 -539.205073905753 -0.000000004097 -539.205073905947 -0.000000000194 -539.205073905976 -0.000000000029 -539.205073905968 0.000000000008 -539.205073906 12 5.364611374233e+02 -2.694740872862e+03 9.003934806672e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807185 -18.782521 -9.966800 -9.959212 -9.911246 -9.909992 -9.909214 -9.901415 -9.895143 -9.874539 -9.864941 -9.864918 -0.986894 -0.954304 -0.775552 -0.729660 -0.667915 -0.663533 -0.607235 -0.598629 -0.575251 -0.548315 -0.510648 -0.487350 -0.455588 -0.429784 -0.409261 -0.398570 -0.380876 -0.371911 -0.371218 -0.354334 -0.336226 -0.331357 -0.320599 -0.317002 -0.311185 -0.308937 -0.295681 -0.283502 -0.274200 -0.271522 -0.263371 -0.206659 -0.183412 -0.029146 -0.019244 0.011477 0.068381 0.096112 0.104780 0.107006 0.118528 0.131897 0.142203 0.146086 0.151058 0.157689 0.165627 0.170718 0.176012 0.179298 0.186240 0.198753 0.212526 0.224482 0.225425 0.242308 0.254546 0.256123 0.263644 0.279024 0.280150 0.293528 0.304913 0.308016 0.321150 0.338000 0.347076 0.358950 0.365234 0.377026 0.390995 0.397598 0.402082 0.402999 0.412257 0.420710 0.430661 0.444423 0.445285 0.473304 0.495159 0.499315 0.518645 0.538828 0.545086 0.565840 0.567451 0.618605 0.641472 0.645104 0.677006 0.686718 0.706303 0.715241 0.759916 0.778811 0.787640 0.859493 0.896802 0.919537 0.932170 0.973103 0.979405 0.979623 1.006493 1.058847 1.069526 1.099894 1.102335 1.126685 1.141903 1.161772 1.165068 1.175962 1.182525 1.189315 1.235931 1.271941 1.283009 1.342599 1.415682 1.497302 1.696271 1.782386 22.305431 22.550800 22.581632 22.610774 22.651317 22.652049 22.678302 22.700437 22.724644 22.791533 41.499966 41.545507 29.117489 29.116755 15.955165 15.954594 15.960754 15.954758 15.955183 15.955770 15.954633 15.956168 15.956250 15.956582 2.495582 2.672755 1.554603 1.420817 1.797558 1.647745 1.340680 1.332838 1.591462 1.708663 1.493778 1.615667 1.588192 1.473646 1.386553 1.113608 1.114778 1.154785 1.281064 1.408708 1.580897 1.228040 1.207068 1.887583 1.690575 1.315072 1.495274 1.392912 1.271593 1.465301 1.511078 1.413554 1.784039 1.551223 1.654727 1.596871 1.711010 1.170011 1.768650 1.532467 1.088867 1.125479 1.323335 1.254774 1.763216 1.404855 1.355623 1.733234 1.125572 0.951181 0.904412 1.523314 1.252316 1.223723 1.370824 1.309233 1.548559 1.501132 1.549149 1.336954 1.390817 1.048984 1.305969 1.814503 1.160397 1.474516 1.626625 1.753564 1.644590 1.871756 2.015285 1.497398 1.107188 2.184827 2.103583 2.364539 2.375122 2.072867 2.013267 2.411511 2.079764 1.612301 2.338338 1.601065 2.191724 1.923040 2.134973 3.126076 2.217149 2.214739 2.353247 2.479300 2.846269 2.186122 2.305436 2.459920 2.686915 3.015706 3.065631 3.192721 2.970957 2.990453 3.040633 3.160079 2.992821 2.694957 2.717964 2.637742 2.770996 2.820118 2.911328 2.606549 2.855142 2.560116 2.852663 2.624038 2.729193 2.555919 2.805267 3.018252 3.068688 2.985108 4.970976 5.133202 57.407747 57.408457 57.406418 57.400697 57.398858 57.398295 57.397466 57.400297 57.386822 57.383730 105.846385 105.844257 5.364611374233D+02 PT3541.600S 2017-06-11T09:31:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O C C C C C C C C C C H H H H H H H H H H H H H H -0.427958 -0.408102 0.213093 0.366535 -0.787971 -0.748147 -0.741112 -0.009975 -0.369617 0.087417 -0.266343 -0.347177 0.224921 0.221178 0.220680 0.218125 0.207537 0.258684 0.209566 0.215971 0.247764 0.269317 0.230442 0.250961 0.333785 0.330424 0.00000 -9.90999 -9.90921 -9.90141 -9.89514 -9.87454 -9.86494 -9.86492 -0.98689 -0.95430 -0.77555 -0.72966 -0.66791 -0.66353 -0.60723 -0.59863 -0.57525 -0.54832 -0.51065 -0.48735 -0.45559 -0.42978 -0.40926 -0.39857 -0.38088 -0.37191 -0.37122 -0.35433 -0.33623 -0.33136 -0.32060 -0.31700 -0.31118 -0.30894 -0.29568 -0.28350 -0.27420 -0.27152 -0.26337 -0.20666 -0.18341 -0.02915 -0.01924 0.01148 0.06838 0.09611 0.10478 0.10701 0.11853 0.13190 0.14220 0.14609 0.15106 0.15769 0.16563 0.17072 0.17601 0.17930 0.18624 0.19875 0.21253 0.22448 0.22543 0.24231 0.25455 0.25612 0.26364 0.27902 0.28015 0.29353 0.30491 0.30802 0.32115 0.33800 0.34708 0.35895 0.36523 0.37703 0.39099 0.39760 0.40208 0.40300 0.41226 0.42071 0.43066 0.44442 0.44529 0.47330 0.49516 0.49932 0.51864 0.53883 0.54509 0.56584 0.56745 0.61860 0.64147 0.64510 0.67701 0.68672 0.70630 0.71524 0.75992 0.77881 0.78764 0.85949 0.89680 0.91954 0.93217 0.97310 0.97940 0.97962 1.00649 1.05885 1.06953 1.09989 1.10233 1.12669 1.14190 1.16177 1.16507 1.17596 1.18252 1.18931 1.23593 1.27194 1.28301 1.34260 1.41568 1.49730 1.69627 1.78239 22.30543 22.55080 22.58163 22.61077 22.65132 22.65205 22.67830 22.70044 22.72464 22.79153 41.49997 41.54551 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80719 -18.78252 -9.96680 -9.95921 -9.91125 -9.90999 -9.90921 -9.90141 -9.89514 -9.87454 -9.86494 -9.86492 -0.98689 -0.95430 -0.77555 -0.72966 -0.66791 -0.66353 -0.60723 -0.59863 -0.57525 -0.54832 -0.51065 -0.48735 -0.45559 -0.42978 -0.40926 -0.39857 -0.38088 -0.37191 -0.37122 -0.35433 -0.33623 -0.33136 -0.32060 -0.31700 -0.31118 -0.30894 -0.29568 -0.28350 -0.27420 -0.27152 -0.26337 -0.20666 -0.18341 -0.02915 -0.01924 0.01148 0.06838 0.09611 0.10478 0.10701 0.11853 0.13190 0.14220 0.14609 0.15106 0.15769 0.16563 0.17072 0.17601 0.17930 0.18624 0.19875 0.21253 0.22448 0.22543 0.24231 0.25455 0.25612 0.26364 0.27902 0.28015 0.29353 0.30491 0.30802 0.32115 0.33800 0.34708 0.35895 0.36523 0.37703 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5PZ 6PX 6PY 6PZ 2 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13229 0.85945 0.94456 0.90903 1.16249 0.98738 1.30817 0.38223 0.24451 0.53131 1.13225 0.85956 0.93790 0.90258 1.01079 1.12536 1.33144 0.24912 0.40927 0.54758 1.17440 0.81397 0.72607 0.51258 0.83395 0.86422 0.86110 0.04933 -0.02264 0.00364 1.17440 0.81389 0.75205 0.42641 0.90050 0.90364 0.77390 -0.15441 -0.19317 0.23493 1.17427 0.81422 0.72414 0.71545 0.90060 0.88436 0.91580 0.23015 0.16328 0.22719 1.17427 0.81426 0.72385 0.71199 0.91533 0.91603 0.86977 0.21445 0.22427 0.16102 1.17427 0.81426 0.72387 0.71190 0.91529 0.91714 0.86874 0.21442 0.22595 0.15925 1.17437 0.81383 0.76266 0.38332 0.92788 0.78040 0.84490 0.03395 0.04086 0.20906 1.17436 0.81403 0.74763 0.57002 0.92490 0.92200 0.77457 0.06082 0.14766 0.26557 1.17437 0.81392 0.76422 0.33173 0.86570 0.82849 0.85750 0.01196 -0.02599 0.22829 1.17438 0.81414 0.75010 0.52378 0.91191 0.92643 0.77549 0.00684 0.10895 0.25147 1.17432 0.81414 0.74322 0.54318 0.92968 0.89706 0.81129 0.15854 0.02657 0.27596 0.51126 0.27216 0.51186 0.27373 0.51187 0.27377 0.51116 0.27917 0.51145 0.28817 0.50892 0.22515 0.51144 0.28814 0.51117 0.27917 0.50895 0.22523 0.51886 0.22913 0.51613 0.26139 0.51298 0.26481 0.46969 0.14278 0.47879 0.14647 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O C C C C C C C C C C H H H H H H H H H H H H H H -0.461426 -0.505841 0.183404 0.367862 -0.749468 -0.725239 -0.725083 0.028768 -0.401560 0.149818 -0.243496 -0.373953 0.216583 0.214409 0.214358 0.209671 0.200378 0.265934 0.200416 0.209661 0.265815 0.252017 0.222484 0.222210 0.387531 0.374748 0.00000 1.01044740e+00 2.12787677e-01 7.22024326e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5683 0.5409 0.0184 2.6247 -57.6001 -70.4549 -76.8016 -3.3506 0.0243 0.0341 10.6854 -2.1694 -8.5160 -3.3506 0.0243 0.0341 101.1235 13.9050 -0.6911 23.7778 -5.6952 -0.0659 9.6101 2.3751 -0.1322 0.0374 -1482.4288 -749.2914 -263.1180 -20.7033 1.1589 10.6859 -1.6056 0.5261 -2.6318 -422.1678 -363.2460 -189.2145 -0.8643 0.4880 -2.6369 0 -539.2050739 7.969E-9 4.715E-5 7.9443348,-1.6128624,-6.3314724,-2.4910679,0.0180298,0.02533 C01 [X(C10H14O2)] 1.0104474 0.2127877 0.0072202 @ -0.000011818 0.000079118 -0.000011918 0.000018972 -0.000093352 0.000023851 -0.000061788 -0.000044147 -0.000008916 0.000101078 0.000150275 0.000041024 -0.000000639 -0.000020484 0.000004163 0.000012716 0.000024155 -0.000038209 -0.000015293 0.000005946 0.000035425 0.000038946 -0.000119321 -0.000003961 -0.000158412 -0.000120005 0.000014785 -0.000059858 0.000159205 -0.000007545 0.000103887 -0.000005706 -0.000028245 -0.000064831 0.000026804 0.000013121 -0.000013830 -0.000002003 0.000006278 -0.000019207 -0.000001120 0.000010793 0.000018496 -0.000000506 -0.000000550 0.000010414 -0.000000515 0.000009416 -0.000015036 0.000003902 -0.000002010 0.000017899 -0.000005959 -0.000010806 -0.000007008 0.000004798 0.000003937 0.000008909 -0.000006740 -0.000008935 0.000014843 -0.000004685 -0.000008262 0.000019402 0.000019269 -0.000010247 -0.000003160 0.000001358 0.000012356 0.000023028 0.000014251 -0.000006373 0.000038392 -0.000069473 -0.000000964 0.000003897 0.000004936 -0.000028208 152.1058 AuxInfo=1/0/N:5,6,7,11,9,12,4,10,8,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:26OOCC3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s4;s2s8;s9;s10s11;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000077643 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:5,6,7,11,9,12,4,10,8,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:26OOCC3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s4;s2s8;s9;s10s11;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6060.inp" -scrdir="/scratch/" chk=000077643-Freq.chk nprocshared=4 mem=3GB #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 000077643 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 0 0 0 0 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 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| 0.000418 0.000088 0.020152 0.005327 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.309408e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 718.6811780369 148 344 148 45 45 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:5,6,7,11,9,12,4,10,8,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:26OOCC3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s4;s2s8;s9;s10s11;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.629460 0.000000 2.965797 4.955450 0.000000 2.468928 3.704208 1.547058 0.000000 4.495738 6.255942 1.551262 2.568423 0.000000 3.054583 5.269761 1.559780 2.537640 2.517343 0.000000 3.056811 5.272148 1.559631 2.537463 2.517434 2.550416 0.000000 1.407368 2.371493 2.588754 1.421259 3.905856 3.120779 3.122152 0.000000 3.728218 4.197265 2.602180 1.422641 2.898301 3.656708 3.655884 2.415888 0.000000 2.415778 1.419844 3.896967 2.472391 5.036210 4.440012 4.441744 1.419485 2.783492 0.000000 4.220574 3.755985 3.911300 2.486470 4.306562 4.835108 4.835035 2.814994 1.411827 2.413995 0.000000 3.721868 2.503626 4.439443 2.892389 5.224204 5.172509 5.173470 2.467861 2.450695 1.404275 1.413384 0.000000 5.089709 7.115518 2.178650 3.514612 1.105373 2.727411 2.728945 4.744032 3.996577 5.979000 5.407102 6.279569 0.000000 4.951379 6.470931 2.216528 2.856096 1.105951 2.776061 3.504900 4.212231 2.850950 5.193244 4.171419 5.204617 1.783903 0.000000 4.952826 6.473744 2.216512 2.857474 1.105943 3.504820 2.774795 4.214174 2.852774 5.196012 4.174019 5.207586 1.783783 1.796197 0.000000 3.634575 5.467668 2.207891 2.797872 2.771111 1.105973 3.520645 3.447043 3.604763 4.569260 4.693646 5.116360 3.096607 2.570261 3.804361 0.000000 3.914194 6.291173 2.196524 3.500754 2.733056 1.106607 2.780196 4.143626 4.570862 5.503245 5.833026 6.242725 2.475323 3.086446 3.754688 1.791833 0.000000 2.336738 4.683310 2.209191 2.788748 3.492314 1.101625 2.808818 2.831787 4.082400 4.122315 5.066995 5.099200 3.737826 3.804175 4.378323 1.792468 1.792565 0.000000 3.915040 6.292608 2.196478 3.500663 2.733960 2.779511 1.106621 4.144261 4.570618 5.504344 5.833293 6.243541 2.477884 3.756192 3.085566 3.792001 2.549777 3.143653 0.000000 3.638967 5.473015 2.207632 2.798232 2.770425 3.520576 1.105962 3.450304 3.603767 4.573390 4.694233 5.119092 3.097755 3.803107 2.568047 4.380280 3.792052 3.831615 1.791871 0.000000 2.339063 4.685004 2.208821 2.787649 3.492235 2.809150 1.101610 2.832284 4.080618 4.123052 5.065733 5.098947 3.739233 4.378173 3.802856 3.831449 3.145511 2.617938 1.792538 1.792689 0.000000 4.629432 5.289643 2.801491 2.173360 2.472036 3.912325 3.910797 3.411457 1.092449 3.875685 2.157262 3.428234 3.554562 2.251669 2.252803 3.780515 4.656647 4.579571 4.656074 3.777799 4.577368 0.000000 5.315393 4.666162 4.777757 3.469232 4.895597 5.732887 5.732340 3.909710 2.175918 3.410941 1.094826 2.175203 5.996774 4.626890 4.629301 5.492022 6.687881 6.062565 6.687907 5.491612 6.060847 2.477779 0.000000 4.597153 2.789376 5.536434 3.989387 6.288018 6.230977 6.232121 3.463008 3.451151 2.181755 2.192013 1.097016 7.355309 6.218842 6.222040 6.124486 7.312278 6.104401 7.313267 6.127601 6.104317 4.339046 2.523876 0.000000 0.995174 2.035519 3.946272 3.269774 5.461536 3.976323 3.979105 1.956722 4.371664 2.386475 4.587427 3.789449 6.082617 5.873560 5.875506 4.465162 4.832086 3.157941 4.833438 4.470725 3.160860 5.359960 5.661956 4.481124 0.000000 3.614778 0.986024 5.814806 4.463985 7.032368 6.170629 6.175744 3.231426 4.717426 2.008878 3.995145 2.602541 7.945263 7.179230 7.183997 6.283861 7.215737 5.620670 7.219626 6.293894 5.625317 5.796196 4.743893 2.474668 2.991107 0.000000 C10H14O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:5,6,7,11,9,12,4,10,8,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:26OOCC3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s4;s2s8;s9;s10s11;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4973436 0.7316150 0.5528191 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= 5050 NPrTT= 25494 LenC2= 4839 LenP2D= 16944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.84D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -538.925370693984 -538.996111392459 -0.070740698475 -539.180352112758 -0.184240720300 -539.195233431045 -0.014881318287 -539.204218627328 -0.008985196283 -539.205066213669 -0.000847586342 -539.205093433229 -0.000027219560 -539.205097316099 -0.000003882869 -539.205113189645 -0.000015873546 -539.205113409293 -0.000000219648 -539.205113424802 -0.000000015509 -539.205113553103 -0.000000128302 -539.205113557265 -0.000000004162 -539.205113557560 -0.000000000295 -539.205113557627 -0.000000000067 -539.205113557612 0.000000000015 -539.205113558 16 5.364609127282e+02 -2.694740568762e+03 9.003933644391e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 402653184 MDV= 341774996 LenX= 341774996 LenY= 341752651 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453412. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.72D-15 1.23D-09 XBig12= 2.44D+02 9.16D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.72D-15 1.23D-09 XBig12= 5.60D+01 1.44D+00. 78 vectors produced by pass 2 Test12= 5.72D-15 1.23D-09 XBig12= 2.18D-01 5.52D-02. 78 vectors produced by pass 3 Test12= 5.72D-15 1.23D-09 XBig12= 6.83D-05 9.71D-04. 42 vectors produced by pass 4 Test12= 5.72D-15 1.23D-09 XBig12= 8.80D-09 1.22D-05. 6 vectors produced by pass 5 Test12= 5.72D-15 1.23D-09 XBig12= 8.85D-13 1.28D-07. 2 vectors produced by pass 6 Test12= 5.72D-15 1.23D-09 XBig12= 6.99D-16 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 5.43D-15 Solved reduced A of dimension 362 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.974 -2.410 123.874 0.035 0.002 71.886 247.190 -0.640 254.803 0.077 -0.018 109.281 (Enter /mnt/data/applications/G09/g09/l716.exe) PT982.700S 2017-06-15T11:11:22.000+02:00 -18.80719 -18.78252 -9.96680 -9.95922 -9.91125 -9.91000 -9.90922 -9.90142 -9.89515 -9.87453 -9.86495 -9.86492 -0.98690 -0.95430 -0.77556 -0.72966 -0.66792 -0.66354 -0.60723 -0.59864 -0.57525 -0.54832 -0.51065 -0.48735 -0.45559 -0.42979 -0.40926 -0.39857 -0.38088 -0.37191 -0.37122 -0.35434 -0.33623 -0.33136 -0.32059 -0.31700 -0.31119 -0.30894 -0.29568 -0.28350 -0.27421 -0.27152 -0.26336 -0.20666 -0.18341 -0.02915 -0.01924 0.01148 0.06837 0.09611 0.10478 0.10699 0.11852 0.13191 0.14220 0.14609 0.15106 0.15769 0.16563 0.17073 0.17601 0.17930 0.18624 0.19877 0.21254 0.22449 0.22543 0.24230 0.25455 0.25612 0.26364 0.27899 0.28015 0.29353 0.30491 0.30807 0.32117 0.33801 0.34708 0.35896 0.36525 0.37702 0.39094 0.39760 0.40208 0.40299 0.41225 0.42070 0.43067 0.44442 0.44528 0.47326 0.49515 0.49932 0.51863 0.53886 0.54502 0.56583 0.56745 0.61860 0.64146 0.64508 0.67702 0.68671 0.70630 0.71529 0.75991 0.77881 0.78764 0.85949 0.89679 0.91953 0.93217 0.97310 0.97941 0.97960 1.00649 1.05885 1.06954 1.09989 1.10235 1.12670 1.14188 1.16177 1.16506 1.17597 1.18253 1.18931 1.23592 1.27193 1.28301 1.34265 1.41568 1.49730 1.69628 1.78239 22.30542 22.55079 22.58163 22.61077 22.65132 22.65204 22.67830 22.70043 22.72464 22.79153 41.49996 41.54550 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O C C C C C C C C C C H H H H H H H H H H H H H H -0.461423 -0.505872 0.183342 0.367783 -0.749326 -0.725205 -0.725086 0.028921 -0.401548 0.149785 -0.243520 -0.373988 0.216554 0.214358 0.214308 0.209680 0.200393 0.265937 0.200441 0.209678 0.265827 0.251982 0.222504 0.222214 0.387517 0.374745 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.073906 -0.131127 0.183342 0.367783 -0.104105 -0.049195 -0.049140 0.028921 -0.149567 0.149785 -0.021016 -0.151774 0.00000 -9.88923104e-01 2.97612721e-01 -5.93101392e-03 1.43973516e+02 -2.40988121e+00 1.23874247e+02 3.54725876e-02 2.42250884e-03 7.18858072e+01 -8.4061 -0.0009 -0.0007 0.0006 8.3547 11.8963 74.5651 97.6555 198.5396 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 74.5489 97.6515 198.5384 199.0228 218.0504 246.1271 253.4917 269.1264 288.2980 318.0294 323.3323 325.7676 334.9526 392.1532 403.5045 481.8898 510.1208 511.0743 544.7620 571.0077 592.9272 625.3632 724.7720 765.7497 785.6310 821.2130 863.1380 902.7889 919.0702 937.9027 945.7929 950.7763 1018.9010 1035.1239 1071.2600 1103.9259 1150.3288 1177.3354 1203.5058 1207.5984 1219.2899 1256.3836 1275.4360 1312.0313 1371.3474 1375.4478 1401.5183 1410.2521 1451.5629 1457.7533 1469.0969 1475.1491 1478.8612 1489.2563 1496.4710 1505.9541 1592.1132 1626.1703 2970.8174 2975.2446 2979.4682 3061.9935 3064.9062 3069.5999 3073.8794 3105.8119 3108.9563 3122.6277 3149.0188 3174.2461 3494.1059 3630.8617 3.2736 4.3379 2.4072 3.0213 1.3906 1.1059 1.0877 3.3846 2.9963 4.4305 1.0572 3.2200 3.1015 2.6469 2.9126 5.1303 1.1155 2.9644 3.4908 4.8508 4.8669 5.3545 1.9771 2.1937 4.2461 4.6316 1.3732 3.2495 1.7294 1.6586 1.3027 1.2166 1.4765 1.3769 2.0290 1.6178 1.5245 1.3919 2.9189 2.1506 2.6450 2.2361 3.0622 1.5781 1.2136 1.1828 1.2204 4.3895 2.6661 1.0470 1.1473 1.0481 1.1140 1.0517 2.1457 1.0632 7.1925 6.6596 1.0351 1.0363 1.0370 1.1003 1.0994 1.0997 1.0983 1.0985 1.0978 1.0883 1.0918 1.0958 1.0644 1.0667 0.0107 0.0244 0.0559 0.0705 0.0390 0.0395 0.0412 0.1444 0.1467 0.2640 0.0651 0.2013 0.2050 0.2398 0.2794 0.7019 0.1710 0.4562 0.6104 0.9319 1.0081 1.2338 0.6119 0.7579 1.5441 1.8403 0.6027 1.5604 0.8607 0.8596 0.6866 0.6480 0.9031 0.8692 1.3719 1.1616 1.1886 1.1367 2.4910 1.8478 2.3168 2.0796 2.9350 1.6005 1.3447 1.3184 1.4123 5.1435 3.3097 1.3108 1.4589 1.3438 1.4355 1.3743 2.8311 1.4206 10.7418 10.3761 5.3827 5.4047 5.4237 6.0779 6.0846 6.1053 6.1144 6.2430 6.2518 6.2522 6.3791 6.5055 7.6568 8.2852 0.4693 3.0843 2.7796 3.5380 0.9660 168.1038 0.2562 11.6614 2.5439 3.3033 0.1328 3.0735 2.3843 1.4078 3.0052 1.0858 106.7796 1.2533 1.2503 11.7325 0.3755 1.5081 47.9728 38.6835 15.0494 8.6467 0.0005 89.3488 1.7397 24.2927 1.1267 0.3152 1.7299 0.4634 39.8276 94.7153 25.3922 7.7267 7.3174 122.8788 9.6502 51.0191 79.2881 92.2676 23.5722 25.1524 13.0640 15.8933 71.9996 0.4580 5.1746 0.1138 7.7992 10.5249 4.2248 21.5964 12.6091 12.8497 22.7657 44.8134 48.0164 6.5644 10.7321 51.9994 100.6158 1.1085 20.2182 10.5184 14.5218 14.6343 76.1082 50.9405 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.11 0.00 0.00 0.11 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.20 -0.01 0.17 -0.11 0.01 -0.18 -0.11 0.00 0.00 0.06 0.00 0.00 -0.09 0.00 0.00 0.03 0.00 0.00 -0.16 0.00 0.00 -0.09 0.00 0.00 0.24 0.07 0.09 0.25 -0.07 -0.09 0.25 0.00 0.31 -0.03 -0.02 0.15 -0.16 -0.03 0.19 -0.23 0.02 -0.15 -0.16 0.00 -0.31 -0.03 0.03 -0.19 -0.23 0.00 0.00 -0.13 0.00 0.00 -0.25 0.00 0.00 -0.13 0.00 0.00 0.13 0.00 0.00 0.08 0.00 0.00 0.24 0.00 0.00 -0.24 0.00 0.00 0.01 0.00 0.00 0.14 0.00 0.00 -0.10 -0.17 0.02 -0.05 0.17 -0.02 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