Gaussian 09 GINC-KIMIK2064 CBGUSER 000228273 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 180.16049999999996 0 1 AuxInfo=1/0/N:12,7,15,14,13,11,6,10,4,9,3,8,2,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:29C3C3C3CC3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3s4;s3;s5;s2;s8s9;s5;s7;s8;s11;s13s14;s4;s4;s6;s7;s7;s9;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27954.inp" -scrdir="/scratch/" chk=000228273.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000228273 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 R27 R28 R29 R30 R31 1 1 1 2 2 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 10 11 11 12 12 12 13 13 14 14 15 2 3 5 4 9 6 7 6 16 17 8 11 18 12 19 20 10 13 10 21 22 14 23 24 25 26 15 27 15 28 29 1.4028 1.4849 1.4261 1.508 1.4113 1.3567 1.4904 1.5118 1.106 1.106 1.4273 1.4315 1.0725 1.5268 1.1138 1.1138 1.4311 1.433 1.3752 1.0871 1.0894 1.3722 1.0885 1.0957 1.0966 1.0966 1.3711 1.0893 1.4249 1.0889 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 3 1 1 4 1 1 6 2 2 2 6 6 16 1 1 8 3 3 4 3 3 3 12 12 19 5 5 10 2 2 10 8 8 9 5 5 14 7 7 7 24 24 25 8 8 15 11 11 15 13 13 14 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 3 5 5 4 9 9 6 7 7 6 16 17 16 17 17 8 11 11 4 18 18 12 19 20 19 20 20 10 13 13 10 21 21 9 22 22 14 23 23 24 25 26 25 26 26 15 27 27 15 28 28 14 29 29 107.5743 119.876 132.5498 110.011 122.4017 127.5874 109.0276 123.7291 127.2433 102.2792 112.0314 112.0329 111.8662 111.8696 106.8655 117.5612 124.2171 118.2217 111.1079 128.1659 120.7262 114.312 108.8368 108.8365 109.2933 109.2935 105.9336 120.6614 119.3667 119.972 118.401 119.9658 121.6332 121.0988 118.4094 120.4917 121.1125 119.0085 119.879 111.0121 111.5325 111.5326 107.497 107.4967 107.5628 120.7931 118.4605 120.7463 120.5264 120.7568 118.7168 119.9796 121.0857 118.9348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 3 3 5 5 2 2 5 5 2 2 3 3 1 1 1 9 9 9 1 1 4 4 1 1 7 7 1 1 1 6 6 6 2 2 16 16 17 17 1 1 11 11 1 1 8 8 3 3 3 19 19 19 20 20 20 5 5 13 13 5 5 10 10 2 2 21 21 5 5 23 23 8 8 27 27 11 11 28 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 2 2 2 2 3 3 3 3 5 5 5 5 4 4 4 4 4 4 9 9 9 9 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 4 9 4 9 6 7 6 7 8 11 8 11 6 16 17 6 16 17 10 21 10 21 4 18 4 18 12 19 20 12 19 20 3 18 3 18 3 18 10 13 10 13 14 23 14 23 24 25 26 24 25 26 24 25 26 9 22 9 22 15 27 15 27 8 22 8 22 15 28 15 28 14 29 14 29 13 29 13 29 0.0032 -179.9969 -179.997 0.003 -0.0009 -179.9999 179.9993 0.0002 -0.0066 179.991 179.9932 -0.0092 -0.004 119.9472 -119.9599 179.996 -60.0527 60.0401 0.0017 -179.9955 -179.9983 0.0044 -0.0017 179.9954 179.9972 -0.0056 179.9955 -57.5119 57.5027 -0.0034 122.4892 -122.4962 0.0035 -179.9939 -120.063 59.9396 120.0733 -59.924 0.0058 -179.9963 -179.9919 0.0059 179.998 -0.0106 -0.0044 179.987 -179.9945 60.1515 -60.1408 57.7617 -62.0923 177.6154 -57.7509 -177.6049 62.1028 -0.0013 179.9959 -179.9991 -0.002 -0.0044 -179.9998 179.9935 -0.0019 -0.0025 -179.9996 179.9946 -0.0024 0.0012 179.9959 -179.9901 0.0046 0.0011 -179.9999 179.9963 -0.0046 0.0006 -179.9985 -179.9943 0.0066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6595 LenP2D= 22561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.00D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00411 0.00884 0.00893 0.01231 0.01415 0.01494 0.01595 0.01689 0.01707 0.01725 0.01797 0.01933 0.01943 0.02020 0.02064 0.02066 0.02105 0.02169 0.02207 0.02277 0.03975 0.05042 0.05492 0.05585 0.05601 0.07020 0.08477 0.09436 0.09773 0.12203 0.13095 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16061 0.16107 0.21999 0.22103 0.22430 0.22620 0.22838 0.23348 0.24431 0.24741 0.24989 0.28372 0.29657 0.30677 0.31036 0.32176 0.32201 0.33021 0.33025 0.33448 0.34026 0.34057 0.34063 0.34188 0.34883 0.34894 0.34940 0.35024 0.35138 0.35500 0.36629 0.36860 0.38723 0.38977 0.40151 0.41280 0.42437 0.43694 0.48227 0.48827 0.49730 0.49988 0.51622 RFO step: Lambda=-2.12831753D-06. 1 2 0.00082731 0.00000054 0.00000040 0.00000016 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 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.67884 2.82435 2.72996 2.86368 2.67936 2.60151 2.86663 2.86068 2.09666 2.09666 2.75400 2.71623 2.06403 2.91380 2.09655 2.09655 2.71241 2.71240 2.64224 2.07154 2.07210 2.64082 2.06251 2.08799 2.08938 2.08938 2.63616 2.07302 2.70178 2.07106 2.07045 1.88491 2.09214 2.30614 1.91258 2.13260 2.23800 1.89149 2.20357 2.18813 1.79369 1.95437 1.95438 1.95510 1.95512 1.85404 2.05098 2.17783 2.05438 1.94211 2.19232 2.14875 1.99941 1.90401 1.90401 1.90152 1.90152 1.84730 2.10212 2.08410 2.09697 2.07801 2.09886 2.10632 2.11053 2.06871 2.10395 2.11966 2.08912 2.07440 1.92780 1.94211 1.94211 1.88292 1.88292 1.88369 2.11559 2.06669 2.10090 2.10471 2.09165 2.08683 2.08794 2.10365 2.09160 0.00000 -3.14158 -3.14159 0.00001 0.00000 -3.14159 -3.14159 0.00000 -0.00001 3.14158 3.14158 -0.00001 -0.00001 2.10136 -2.10140 3.14158 -1.04024 1.04019 0.00000 3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 -3.14157 -1.00513 1.00517 0.00002 2.13646 -2.13642 0.00001 -3.14159 -2.10085 1.04074 2.10089 -1.04070 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 3.14159 1.05071 -1.05073 1.00380 -1.08708 3.09467 -1.00381 -3.09468 1.08707 0.00000 -3.14159 -3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00007 -0.00009 0.00007 -0.00006 -0.00004 0.00012 0.00012 -0.00015 -0.00001 -0.00001 0.00017 -0.00013 -0.00030 0.00007 0.00000 0.00000 -0.00012 -0.00012 -0.00020 -0.00009 -0.00004 0.00008 -0.00013 -0.00008 -0.00016 -0.00016 0.00000 -0.00007 -0.00027 -0.00007 -0.00006 0.00002 -0.00001 0.00000 -0.00004 -0.00004 0.00008 -0.00003 0.00011 -0.00008 0.00005 -0.00005 -0.00005 0.00004 0.00004 -0.00003 -0.00003 0.00013 -0.00010 0.00000 -0.00007 0.00007 0.00037 -0.00007 -0.00007 -0.00015 -0.00015 0.00005 -0.00007 -0.00001 0.00009 0.00005 0.00008 -0.00013 0.00011 0.00001 -0.00012 0.00008 0.00008 -0.00016 0.00010 -0.00001 -0.00001 -0.00005 -0.00005 0.00002 0.00003 0.00010 -0.00013 -0.00003 -0.00007 0.00010 0.00003 -0.00013 0.00010 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 0.00005 -0.00005 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 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 -0.00005 -0.00005 -0.00005 0.00005 0.00005 0.00005 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 -0.00022 0.00002 0.00001 -0.00033 0.00000 -0.00019 -0.00046 -0.00001 -0.00001 0.00015 -0.00033 -0.00012 -0.00007 -0.00002 -0.00002 -0.00025 -0.00033 -0.00018 -0.00006 -0.00007 0.00002 -0.00020 -0.00007 -0.00010 -0.00010 -0.00006 -0.00004 -0.00051 -0.00005 -0.00007 -0.00016 0.00008 0.00007 0.00002 -0.00009 0.00007 0.00014 0.00058 -0.00072 0.00004 0.00003 0.00002 0.00002 0.00002 -0.00013 -0.00012 0.00029 -0.00016 -0.00004 -0.00055 0.00059 -0.00032 0.00001 0.00001 -0.00002 -0.00002 0.00039 -0.00007 -0.00002 0.00009 0.00009 0.00022 -0.00030 0.00011 0.00014 -0.00025 0.00013 0.00028 -0.00041 -0.00020 -0.00005 -0.00005 0.00010 0.00010 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0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00009 -0.00012 -0.00001 0.00009 -0.00012 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00010 -0.00065 -0.00054 -0.00075 0.00064 0.00075 0.00054 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 2.67901 2.82370 2.73005 2.86347 2.67904 2.60190 2.86708 2.85988 2.09663 2.09663 2.75474 2.71555 2.06315 2.91411 2.09653 2.09653 2.71198 2.71181 2.64182 2.07127 2.07194 2.64116 2.06213 2.08773 2.08885 2.08885 2.63629 2.07281 2.70075 2.07084 2.07025 1.88510 2.09235 2.30573 1.91224 2.13228 2.23866 1.89139 2.20428 2.18751 1.79400 1.95393 1.95394 1.95582 1.95582 1.85326 2.05087 2.17828 2.05403 1.94204 2.19128 2.14986 2.00132 1.90405 1.90405 1.90055 1.90055 1.84709 2.10166 2.08396 2.09757 2.07818 2.09972 2.10529 2.11103 2.06906 2.10310 2.12007 2.08992 2.07320 1.92822 1.94200 1.94201 1.88267 1.88267 1.88396 2.11578 2.06758 2.09983 2.10450 2.09086 2.08782 2.08803 2.10253 2.09262 0.00001 -3.14159 -3.14159 0.00001 -0.00001 3.14159 3.14159 -0.00001 0.00000 3.14159 3.14159 -0.00001 -0.00001 2.10217 -2.10220 3.14159 -1.03942 1.03940 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14158 -1.00504 1.00505 0.00001 2.13655 -2.13654 0.00000 -3.14159 -2.10087 1.04072 2.10089 -1.04070 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 3.14159 1.05082 -1.05083 1.00315 -1.08762 3.09392 -1.00316 -3.09393 1.08761 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000366 0.000076 0.004171 0.000827 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.540253e-06 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 R27 R28 R29 R30 R31 1 1 1 2 2 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 10 11 11 12 12 12 13 13 14 14 15 2 3 5 4 9 6 7 6 16 17 8 11 18 12 19 20 10 13 10 21 22 14 23 24 25 26 15 27 15 28 29 1.4176 1.4946 1.4446 1.5154 1.4179 1.3767 1.517 1.5138 1.1095 1.1095 1.4574 1.4374 1.0922 1.5419 1.1094 1.1094 1.4353 1.4353 1.3982 1.0962 1.0965 1.3975 1.0914 1.1049 1.1057 1.1057 1.395 1.097 1.4297 1.096 1.0956 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 3 1 1 4 1 1 6 2 2 2 6 6 16 1 1 8 3 3 4 3 3 3 12 12 19 5 5 10 2 2 10 8 8 9 5 5 14 7 7 7 24 24 25 8 8 15 11 11 15 13 13 14 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 3 5 5 4 9 9 6 7 7 6 16 17 16 17 17 8 11 11 4 18 18 12 19 20 19 20 20 10 13 13 10 21 21 9 22 22 14 23 23 24 25 26 25 26 26 15 27 27 15 28 28 14 29 29 107.9974 119.8706 132.1321 109.5827 122.1891 128.2282 108.3743 126.255 125.3707 102.7708 111.9771 111.978 112.0192 112.0204 106.2286 117.5124 124.7803 117.7072 111.2748 125.6109 123.1143 114.558 109.0916 109.0917 108.949 108.949 105.8424 120.4426 119.4101 120.1473 119.061 120.256 120.683 120.9243 118.5282 120.5474 121.4475 119.698 118.8545 110.4549 111.2745 111.2745 107.8835 107.8834 107.9273 121.2146 118.4128 120.3726 120.5907 119.8425 119.5668 119.6299 120.5302 119.8399 -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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3 3 5 5 2 2 5 5 2 2 3 3 1 1 1 9 9 9 1 1 4 4 1 1 7 7 1 1 1 6 6 6 2 2 16 16 17 17 1 1 11 11 1 1 8 8 3 3 3 19 19 19 20 20 20 5 5 13 13 5 5 10 10 2 2 21 21 5 5 23 23 8 8 27 27 11 11 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 2 2 2 2 3 3 3 3 5 5 5 5 4 4 4 4 4 4 9 9 9 9 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 4 9 4 9 6 7 6 7 8 11 8 11 6 16 17 6 16 17 10 21 10 21 4 18 4 18 12 19 20 12 19 20 3 18 3 18 3 18 10 13 10 13 14 23 14 23 24 25 26 24 25 26 24 25 26 9 22 9 22 15 27 15 27 8 22 8 22 15 28 15 28 14 29 14 29 13 29 13 0.0002 -179.9995 -179.9999 0.0004 0.0001 180.0 180.0003 0.0002 -0.0004 179.9994 179.9994 -0.0008 -0.0004 120.3988 -120.4014 179.9992 -59.6015 59.5982 -0.0001 179.9998 180.0003 0.0002 -0.0004 -180.0002 -180.0003 -0.0001 -179.9987 -57.5897 57.5922 0.0012 122.4102 -122.4079 0.0005 -179.9997 -120.3697 59.6301 120.3723 -59.6278 0.0001 -179.9999 -179.9997 0.0003 -180.0001 0.0001 -0.0003 179.9999 179.9996 60.2014 -60.2022 57.5133 -62.2849 177.3115 -57.5139 -177.3121 62.2843 0.0002 -179.9997 -179.9998 0.0003 0.0 180.0 179.9999 0.0 -0.0002 179.9997 179.9999 -0.0003 0.0 180.0001 -180.0001 0.0 -0.0002 -180.0001 179.9998 -0.0002 0.0002 180.0001 -179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 180.16049999999996 AuxInfo=1/0/N:12,7,15,14,13,11,6,10,4,9,3,8,2,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:29C3C3C3CC3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3s4;s3;s5;s2;s8s9;s5;s7;s8;s11;s13s14;s4;s4;s6;s7;s7;s9;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.402765 0.000000 1.484901 2.330354 0.000000 2.385280 1.507997 2.367156 0.000000 1.426116 2.448378 2.665101 3.735495 0.000000 2.315012 2.351418 1.356732 1.511762 3.715545 0.000000 2.623752 3.758460 1.490429 3.821153 3.282312 2.551405 0.000000 2.440186 2.785690 3.888183 4.282001 1.427273 4.700348 4.688912 0.000000 2.465968 1.411256 3.687192 2.619530 2.869724 3.738245 5.044233 2.443839 0.000000 2.817143 2.393538 4.271756 3.833239 2.483646 4.693676 5.401082 1.431116 1.375201 0.000000 2.525625 3.787348 3.236448 4.907501 1.431457 4.523461 3.185678 2.453256 4.299459 3.774030 0.000000 3.944922 4.838611 2.535036 4.452839 4.783520 2.956574 1.526840 6.169552 6.217704 6.762053 4.686803 0.000000 3.754857 4.218561 5.122259 5.714092 2.469097 6.060312 5.676577 1.432963 3.743687 2.480015 2.806936 7.199365 0.000000 3.768218 4.888629 4.605377 6.143934 2.441675 5.875802 4.486635 2.816635 5.104444 4.247669 1.372163 5.948347 2.421230 0.000000 4.260251 5.068455 5.407834 6.491673 2.835561 6.543941 5.600319 2.438188 4.881011 3.737074 2.428830 7.111566 1.371054 1.424856 0.000000 3.148288 2.179144 3.126727 1.106034 4.426278 2.180418 4.514379 4.851104 2.984309 4.253135 5.616577 5.022653 6.263506 6.819552 7.103259 0.000000 3.148370 2.179147 3.126810 1.106014 4.426378 2.180444 4.514488 4.851127 2.984249 4.253094 5.616761 5.022782 6.263528 6.819714 7.103350 1.776624 0.000000 3.364069 3.377088 2.188451 2.256662 4.738782 1.072504 2.941581 5.768741 4.728708 5.747185 5.424793 2.767039 7.117801 6.793728 7.548424 2.657953 2.657909 0.000000 2.896744 4.128453 2.129292 4.392744 3.235499 3.261264 1.113796 4.624454 5.297676 5.481995 2.883020 2.166920 5.460999 4.072342 5.246656 5.241333 4.930855 3.709446 0.000000 2.896679 4.128420 2.129290 4.392730 3.235382 3.261297 1.113798 4.624398 5.297645 5.481963 2.882752 2.166925 5.460944 4.072129 5.246539 4.930716 5.241404 3.709546 1.778258 0.000000 3.441310 2.169349 4.494456 2.885214 3.956557 4.258929 5.926253 3.440031 1.087116 2.154344 5.386555 6.976172 4.632304 6.167722 5.852202 2.999261 2.999181 5.134395 6.235003 6.234962 0.000000 3.906295 3.392534 5.359718 4.750985 3.456363 5.730027 6.481102 2.172225 2.144412 1.089449 4.624614 7.851088 2.680308 4.854038 4.047567 5.068152 5.068092 6.768843 6.527133 6.527102 2.498208 0.000000 2.770596 4.161757 2.942991 5.010056 2.178311 4.298924 2.422347 3.438206 4.953119 4.655269 1.088480 3.831139 3.895382 2.134414 3.416689 5.737384 5.737676 5.053004 2.058329 2.057719 6.023193 5.584231 0.000000 4.782444 5.806771 3.476729 5.526834 5.410784 4.041688 2.175236 6.832691 7.152828 7.574990 5.036254 1.095738 7.721980 6.169064 7.448371 6.096817 6.096980 3.845807 2.497581 2.497517 7.966689 8.656097 4.043954 0.000000 4.247513 4.964006 2.823601 4.389077 5.211292 2.925076 2.182374 6.541113 6.351098 7.009217 5.255052 1.096578 7.638328 6.537250 7.639976 5.047596 4.726076 2.536964 2.533670 3.092907 7.023715 8.089403 4.472715 1.767948 0.000000 4.247413 4.963885 2.823525 4.388928 5.211203 2.924973 2.182377 6.541047 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AuxInfo=1/0/N:12,7,15,14,13,11,6,10,4,9,3,8,2,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:29C3C3C3CC3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3s4;s3;s5;s2;s8s9;s5;s7;s8;s11;s13s14;s4;s4;s6;s7;s7;s9;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.417580 0.000000 1.494583 2.356385 0.000000 2.397073 1.515394 2.387286 0.000000 1.444632 2.477168 2.686559 3.765736 0.000000 2.329407 2.366901 1.376662 1.513806 3.748390 0.000000 2.686357 3.823557 1.516957 3.856487 3.364233 2.571787 0.000000 2.481115 2.824568 3.937232 4.327792 1.457354 4.753671 4.799198 0.000000 2.482193 1.417855 3.716605 2.639285 2.892863 3.761322 5.118291 2.465353 0.000000 2.852280 2.427188 4.318707 3.876896 2.510744 4.741109 5.501135 1.435347 1.398215 0.000000 2.553812 3.825123 3.267978 4.947930 1.437368 4.570366 3.281913 2.477465 4.328048 3.799912 0.000000 4.006446 4.892282 2.573505 4.470223 4.873347 2.967926 1.541918 6.284282 6.280555 6.858634 4.805709 0.000000 3.796750 4.259852 5.171381 5.762081 2.497691 6.115645 5.791271 1.435338 3.771073 2.487930 2.830584 7.325058 0.000000 3.821198 4.947863 4.662286 6.207740 2.472818 5.947352 4.606257 2.845738 5.150206 4.281001 1.397460 6.096096 2.441761 0.000000 4.317866 5.130663 5.468984 6.558887 2.874949 6.616962 5.724300 2.466081 4.930820 3.770287 2.455715 7.256426 1.394994 1.429719 0.000000 3.165541 2.187659 3.152670 1.109505 4.461444 2.186783 4.552027 4.898595 3.004015 4.297308 5.662381 5.037884 6.313898 6.888014 7.174322 0.000000 3.165565 2.187669 3.152696 1.109503 4.461469 2.186795 4.552056 4.898609 3.004010 4.297309 5.662414 5.037898 6.313913 6.888045 7.174345 1.774839 0.000000 3.389462 3.421352 2.199831 2.300256 4.777883 1.092239 2.911750 5.837736 4.784752 5.820871 5.467463 2.705592 7.185559 6.862116 7.625434 2.706756 2.706760 0.000000 2.972420 4.208860 2.152433 4.437960 3.336980 3.284182 1.109447 4.757798 5.391705 5.604117 2.998961 2.172414 5.601551 4.211907 5.393479 5.287023 4.981071 3.681338 0.000000 2.972439 4.208870 2.152435 4.437954 3.337014 3.284172 1.109447 4.757835 5.391723 5.604147 2.998998 2.172414 5.601593 4.211949 5.393523 4.981021 5.287044 3.681320 1.770249 0.000000 3.469209 2.185927 4.538063 2.918095 3.988979 4.294086 6.008261 3.462770 1.096212 2.172777 5.424238 7.043089 4.658623 6.218966 5.903591 3.029487 3.029466 5.209270 6.335984 6.335998 0.000000 3.948656 3.429336 5.413410 4.798217 3.493380 5.781878 6.589798 2.183089 2.171585 1.096506 4.659481 7.955073 2.694254 4.892859 4.085954 5.114976 5.114970 6.849097 6.660343 6.660376 2.514899 0.000000 2.812288 4.216166 2.990043 5.068636 2.193560 4.365366 2.528196 3.473156 4.996871 4.695177 1.091435 3.968923 3.921734 2.148545 3.437055 5.801976 5.802015 5.106973 2.173390 2.173419 6.078728 5.630639 0.000000 4.854329 5.872380 3.518266 5.554286 5.513410 4.061755 2.188410 6.963256 7.229292 7.686322 5.171158 1.104919 7.867251 6.336101 7.612566 6.122062 6.122078 3.793183 2.498461 2.498465 8.046737 8.776729 4.193410 0.000000 4.297455 5.003288 2.859284 4.394327 5.289116 2.930485 2.199346 6.641074 6.397912 7.090090 5.363166 1.105652 7.749030 6.674512 7.772609 5.050917 4.726324 2.473701 2.542134 3.102889 7.073945 8.176119 4.602187 1.787068 0.000000 4.297472 5.003303 2.859291 4.394330 5.289139 2.930483 2.199346 6.641103 6.397933 7.090118 5.363186 1.105652 7.749061 6.674536 7.772639 4.726311 5.050918 2.473684 3.102889 2.542130 7.073965 8.176151 4.602198 1.787068 1.788159 0.000000 4.661439 4.872193 6.100404 6.386333 3.483847 6.929513 6.828515 2.182201 4.086946 2.692396 3.927540 8.351769 1.096993 3.442327 2.167235 6.861495 6.861505 8.016382 6.658245 6.658287 4.787669 2.432200 5.018725 8.932198 8.741255 8.741289 0.000000 4.712642 5.932186 5.339798 7.108963 3.462593 6.684034 4.990170 3.941677 6.223770 5.376904 2.162930 6.377300 3.430359 1.095956 2.188963 7.800727 7.800762 7.516663 4.497996 4.498035 7.299886 5.969103 2.469544 6.429886 7.009385 7.009407 4.343762 0.000000 5.413491 6.197562 6.547970 7.641709 3.970501 7.710627 6.723984 3.461187 5.900944 4.654067 3.442641 8.241037 2.167780 2.191661 1.095637 8.240281 8.240304 8.713731 6.339800 6.339846 6.821526 4.781916 4.331421 8.524082 8.776409 8.776442 2.506235 2.515671 0.000000 0.9681810 0.4986087 0.3311765 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6576 LenP2D= 22436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.12D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -578.946563582071 -579.045806050610 -0.099242468539 -579.192786826266 -0.146980775655 -579.191545990948 0.001240835317 -579.195136696771 -0.003590705823 -579.195586711016 -0.000450014245 -579.195593280423 -0.000006569407 -579.195594995770 -0.000001715347 -579.195552396159 0.000042599610 -579.195552554287 -0.000000158128 -579.195552537166 0.000000017121 -579.195552655579 -0.000000118413 -579.195552660277 -0.000000004698 -579.195552660393 -0.000000000117 -579.195552660466 -0.000000000072 -579.195552660464 0.000000000002 -579.195552660 16 5.767138199645e+02 -3.153760361787e+03 1.093031445185e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.35946746e-01 5.28125272e-02 1.15406521e-04 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007781543 0.002153968 0.000001351 -0.003282478 0.010076106 -0.000000227 0.013601533 -0.006392729 0.000004554 -0.000084084 -0.002140909 0.000005693 -0.005971288 -0.010708764 0.000000231 -0.002631172 0.017128668 -0.000002586 0.000948540 -0.011716158 -0.000000477 0.013239945 0.009946279 -0.000003383 -0.013230358 0.003576441 0.000004746 0.016146490 -0.003740464 -0.000000448 -0.016360919 0.001179284 0.000005117 -0.002576203 -0.002413163 0.000001123 -0.003843877 0.015617789 0.000004027 0.015050715 -0.007480250 0.000005775 0.005828683 -0.015719165 -0.000004908 -0.000716229 0.001686709 0.001092779 -0.000720119 0.001690820 -0.001101218 -0.013261873 -0.005802751 0.000001857 -0.001822883 0.000022456 0.002278514 -0.001829596 0.000023711 -0.002278234 -0.000143966 0.005956305 -0.000002502 0.004215853 0.002539500 -0.000001731 0.001417487 -0.001769894 -0.000007081 -0.000224177 -0.006062066 -0.000000198 -0.002319760 0.002365957 -0.004850424 -0.002318575 0.002366577 0.004849310 0.003694820 0.003312928 -0.000001906 -0.000146226 -0.004858427 -0.000000804 0.005121262 -0.000838755 0.000001049 0.017128668 0.006176412 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -579.200787560616 -579.200837532152 -0.000049971536 -579.200835258629 0.000002273523 -579.200838720034 -0.000003461405 -579.200738636510 0.000100083524 -579.200738796149 -0.000000159639 -579.200738769913 0.000000026237 -579.200738883326 -0.000000113414 -579.200738891512 -0.000000008185 -579.200738891774 -0.000000000263 -579.200738891827 -0.000000000053 -579.200738891827 0.000000000000 -579.200738892 12 5.760744028633e+02 -3.133730002360e+03 1.083390946412e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V -9.913950 -9.910579 -9.908755 -9.907071 -9.905150 -9.903735 -9.901616 -9.901388 -9.901370 -9.901245 -9.900776 -9.899736 -9.899523 -9.893992 -9.885411 -0.800584 -0.768248 -0.729056 -0.699178 -0.687350 -0.663245 -0.630127 -0.619206 -0.567915 -0.549246 -0.541261 -0.523491 -0.477689 -0.456238 -0.440028 -0.419655 -0.413609 -0.404100 -0.396320 -0.387517 -0.375930 -0.361906 -0.355456 -0.343344 -0.339026 -0.338953 -0.316182 -0.313570 -0.310967 -0.300380 -0.287790 -0.281830 -0.277269 -0.258470 -0.220946 -0.213684 -0.174336 -0.068604 -0.035503 -0.024600 0.018585 0.062474 0.083365 0.088958 0.105005 0.111831 0.121491 0.125346 0.129117 0.133373 0.141513 0.146796 0.155022 0.167444 0.169230 0.170412 0.184385 0.188045 0.191417 0.201604 0.204831 0.216042 0.221289 0.227644 0.235088 0.239830 0.257451 0.263382 0.265645 0.274862 0.278492 0.293019 0.294680 0.304460 0.322497 0.324864 0.324977 0.337028 0.348957 0.352557 0.357504 0.364911 0.368538 0.375329 0.381659 0.385608 0.389059 0.401543 0.406435 0.407754 0.416031 0.436847 0.441357 0.448325 0.452370 0.458942 0.478255 0.488309 0.501702 0.504491 0.512726 0.536767 0.547442 0.549820 0.573561 0.591810 0.604477 0.606556 0.611547 0.622287 0.656094 0.665794 0.690122 0.697472 0.727430 0.768246 0.810192 0.829918 0.851510 0.863232 0.908266 0.934021 0.947539 0.953449 0.971185 0.989713 0.996383 1.006749 1.021052 1.041358 1.070147 1.086265 1.102272 1.112473 1.134951 1.139971 1.171585 1.185062 1.189887 1.219134 1.241932 1.257376 1.286912 1.371355 1.416410 1.436267 1.468794 1.504003 22.288166 22.483324 22.530360 22.576158 22.591774 22.607694 22.637385 22.643558 22.671154 22.695813 22.713161 22.745032 22.773960 22.784453 22.817919 15.953700 15.953709 15.955044 15.952637 15.953271 15.955682 15.955304 15.957044 15.954440 15.955021 15.954935 15.954060 15.954412 15.954907 15.957184 1.455021 1.474232 1.495987 1.419120 1.586059 1.606686 1.616266 1.569911 1.361917 1.509819 1.471996 1.406923 1.208141 1.333380 1.357457 1.228639 1.237111 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1.17440 0.81410 0.75204 0.53962 0.91671 0.93435 0.75556 -0.00828 0.14796 0.25181 1.17440 0.81415 0.75294 0.53547 0.93174 0.91962 0.75707 0.12725 -0.01565 0.24946 0.50270 0.25983 0.50270 0.25983 0.51540 0.23634 0.51111 0.26783 0.51111 0.26783 0.51646 0.24380 0.51610 0.24780 0.52092 0.23424 0.51108 0.26943 0.51066 0.27159 0.51067 0.27159 0.51653 0.24575 0.51649 0.25951 0.51635 0.25745 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 27 28 29 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.018092 0.295128 0.323358 -0.596748 0.226768 -0.422917 -0.481918 0.440467 -0.436143 -0.492748 -0.370472 -0.715031 -0.455820 -0.278274 -0.246446 0.237469 0.237471 0.248259 0.221054 0.221055 0.239746 0.236101 0.244841 0.219488 0.217741 0.217740 0.237722 0.223998 0.226201 0.00000 -3.54609168e-01 4.36243234e-02 -3.67503368e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9013 0.1109 0.0000 0.9081 -78.4638 -77.3434 -94.1858 -0.6713 0.0004 -0.0011 4.8672 5.9876 -10.8548 -0.6713 0.0004 -0.0011 37.5337 15.6879 0.0610 7.7611 8.3132 0.0171 -1.9772 3.5815 0.0165 -0.0005 -2709.7198 -1431.9121 -124.6452 -67.5471 -0.0247 -61.6904 0.0255 -0.0224 0.0412 -681.0670 -540.2587 -296.4657 0.0050 -0.0064 -12.0246 0 -579.2007389 7.36E-9 1.424E-4 3.6186613,4.4516021,-8.0702635,-0.4990738,0.0002869,-0.0007901 C01 [X(C15H14)] -0.3546092 0.0436243 -0.0000037 @ -0.000156770 0.000021888 0.000000134 -0.000032698 0.000233637 -0.000000815 0.000428564 -0.000024005 0.000000055 -0.000084794 -0.000390129 0.000001913 -0.000169688 -0.000296115 0.000000369 -0.000347467 0.000257412 -0.000000337 -0.000148905 0.000278153 -0.000000328 0.000359466 0.000174308 0.000000044 0.000070823 -0.000031702 0.000000134 -0.000202479 -0.000096622 -0.000000073 -0.000174881 0.000233839 -0.000000370 -0.000096615 -0.000184394 0.000000156 -0.000142718 0.000168229 -0.000000072 0.000371234 0.000014774 -0.000000134 -0.000199722 -0.000282592 0.000000109 0.000039127 0.000060217 -0.000045463 0.000039156 0.000059979 0.000044384 0.000306971 -0.000025199 0.000000095 -0.000042403 -0.000050679 -0.000000718 -0.000042185 -0.000050508 0.000000608 0.000112037 -0.000073722 -0.000000051 -0.000076265 0.000023894 0.000000161 0.000178280 0.000005083 0.000000175 -0.000059390 0.000086586 -0.000000007 0.000080270 -0.000086391 0.000115738 0.000080157 -0.000086374 -0.000115730 0.000023205 -0.000127589 -0.000000061 -0.000093732 0.000055062 0.000000029 -0.000018581 0.000132957 0.000000055 180.16049999999996 AuxInfo=1/0/N:12,7,15,14,13,11,6,10,4,9,3,8,2,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:29C3C3C3CC3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3s4;s3;s5;s2;s8s9;s5;s7;s8;s11;s13s14;s4;s4;s6;s7;s7;s9;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000228273 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.16049999999996 0 1 AuxInfo=1/0/N:12,7,15,14,13,11,6,10,4,9,3,8,2,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:29C3C3C3CC3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3s4;s3;s5;s2;s8s9;s5;s7;s8;s11;s13s14;s4;s4;s6;s7;s7;s9;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6581.inp" -scrdir="/scratch/" chk=000228273-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 000228273 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 0.000144 0.008725 0.002494 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.622766e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 895.0639008446 178 416 178 52 52 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 29 29 29 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 0 0 0 180.16049999999996 AuxInfo=1/0/N:12,7,15,14,13,11,6,10,4,9,3,8,2,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:29C3C3C3CC3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3s4;s3;s5;s2;s8s9;s5;s7;s8;s11;s13s14;s4;s4;s6;s7;s7;s9;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.417580 0.000000 1.494583 2.356384 0.000000 2.397074 1.515394 2.387286 0.000000 1.444631 2.477167 2.686558 3.765736 0.000000 2.329408 2.366901 1.376662 1.513807 3.748390 0.000000 2.686356 3.823556 1.516957 3.856487 3.364232 2.571786 0.000000 2.481115 2.824568 3.937232 4.327792 1.457354 4.753671 4.799198 0.000000 2.482193 1.417855 3.716605 2.639285 2.892863 3.761322 5.118291 2.465353 0.000000 2.852279 2.427189 4.318707 3.876897 2.510743 4.741109 5.501135 1.435346 1.398216 0.000000 2.553812 3.825123 3.267978 4.947930 1.437369 4.570366 3.281913 2.477466 4.328048 3.799912 0.000000 4.006446 4.892281 2.573505 4.470223 4.873347 2.967925 1.541918 6.284282 6.280555 6.858634 4.805709 0.000000 3.796749 4.259852 5.171381 5.762082 2.497691 6.115645 5.791271 1.435338 3.771073 2.487929 2.830584 7.325058 0.000000 3.821198 4.947863 4.662285 6.207740 2.472818 5.947352 4.606256 2.845738 5.150206 4.281000 1.397460 6.096096 2.441762 0.000000 4.317866 5.130663 5.468984 6.558887 2.874950 6.616962 5.724299 2.466081 4.930821 3.770286 2.455715 7.256426 1.394994 1.429719 0.000000 3.165541 2.187659 3.152670 1.109505 4.461444 2.186783 4.552027 4.898595 3.004015 4.297308 5.662381 5.037884 6.313898 6.888014 7.174322 0.000000 3.165566 2.187669 3.152696 1.109503 4.461469 2.186796 4.552056 4.898609 3.004009 4.297309 5.662414 5.037898 6.313913 6.888045 7.174345 1.774839 0.000000 3.389463 3.421352 2.199832 2.300256 4.777883 1.092239 2.911750 5.837736 4.784752 5.820871 5.467464 2.705592 7.185560 6.862117 7.625435 2.706756 2.706760 0.000000 2.972421 4.208860 2.152433 4.437961 3.336981 3.284182 1.109447 4.757798 5.391706 5.604117 2.998962 2.172414 5.601551 4.211907 5.393479 5.287024 4.981072 3.681339 0.000000 2.972439 4.208869 2.152435 4.437955 3.337015 3.284172 1.109447 4.757835 5.391724 5.604147 2.998998 2.172414 5.601593 4.211948 5.393523 4.981021 5.287044 3.681321 1.770249 0.000000 3.469209 2.185927 4.538063 2.918095 3.988978 4.294087 6.008261 3.462770 1.096211 2.172777 5.424238 7.043088 4.658622 6.218966 5.903591 3.029487 3.029466 5.209270 6.335984 6.335998 0.000000 3.948656 3.429336 5.413409 4.798217 3.493379 5.781878 6.589798 2.183088 2.171585 1.096506 4.659481 7.955072 2.694254 4.892859 4.085954 5.114976 5.114969 6.849097 6.660343 6.660376 2.514899 0.000000 2.812289 4.216166 2.990043 5.068636 2.193561 4.365366 2.528196 3.473156 4.996872 4.695177 1.091435 3.968923 3.921734 2.148544 3.437055 5.801977 5.802016 5.106974 2.173390 2.173419 6.078728 5.630639 0.000000 4.854329 5.872379 3.518266 5.554286 5.513410 4.061755 2.188410 6.963256 7.229292 7.686322 5.171158 1.104920 7.867251 6.336101 7.612567 6.122062 6.122079 3.793184 2.498461 2.498465 8.046737 8.776729 4.193410 0.000000 4.297456 5.003288 2.859285 4.394328 5.289116 2.930485 2.199347 6.641075 6.397912 7.090090 5.363166 1.105653 7.749030 6.674512 7.772609 5.050918 4.726324 2.473702 2.542134 3.102890 7.073946 8.176119 4.602187 1.787069 0.000000 4.297472 5.003302 2.859291 4.394330 5.289139 2.930483 2.199346 6.641103 6.397933 7.090118 5.363186 1.105652 7.749062 6.674536 7.772639 4.726312 5.050919 2.473685 3.102889 2.542130 7.073965 8.176150 4.602198 1.787067 1.788159 0.000000 4.661438 4.872193 6.100403 6.386333 3.483847 6.929513 6.828514 2.182200 4.086946 2.692396 3.927540 8.351768 1.096992 3.442327 2.167235 6.861494 6.861504 8.016382 6.658245 6.658287 4.787668 2.432200 5.018724 8.932197 8.741255 8.741289 0.000000 4.712642 5.932186 5.339798 7.108964 3.462593 6.684034 4.990170 3.941677 6.223770 5.376904 2.162930 6.377300 3.430359 1.095955 2.188963 7.800727 7.800762 7.516664 4.497996 4.498035 7.299886 5.969103 2.469544 6.429886 7.009385 7.009406 4.343762 0.000000 5.413490 6.197561 6.547970 7.641709 3.970501 7.710627 6.723984 3.461186 5.900944 4.654066 3.442640 8.241037 2.167779 2.191662 1.095637 8.240281 8.240303 8.713731 6.339800 6.339846 6.821525 4.781916 4.331421 8.524082 8.776409 8.776441 2.506235 2.515671 0.000000 C15H14 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 0 0 0 180.16049999999996 AuxInfo=1/0/N:12,7,15,14,13,11,6,10,4,9,3,8,2,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:29C3C3C3CC3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3s4;s3;s5;s2;s8s9;s5;s7;s8;s11;s13s14;s4;s4;s6;s7;s7;s9;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9681810 0.4986087 0.3311765 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= 7021 NPrTT= 35868 LenC2= 6576 LenP2D= 22436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.12D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -578.967740074364 -579.059773788406 -0.092033714042 -579.196930003328 -0.137156214922 -579.194166286110 0.002763717217 -579.200138276382 -0.005971990272 -579.200603398618 -0.000465122236 -579.200609102416 -0.000005703798 -579.200613751763 -0.000004649347 -579.200741947105 -0.000128195343 -579.200742106000 -0.000000158894 -579.200742078656 0.000000027343 -579.200742224992 -0.000000146335 -579.200742233158 -0.000000008166 -579.200742233340 -0.000000000182 -579.200742233414 -0.000000000074 -579.200742233414 0.000000000000 -579.200742233 16 5.760745439135e+02 -3.133730432021e+03 1.083391245029e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782492. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.28D-15 1.11D-09 XBig12= 6.46D+02 1.73D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.28D-15 1.11D-09 XBig12= 1.29D+02 1.88D+00. 87 vectors produced by pass 2 Test12= 7.28D-15 1.11D-09 XBig12= 7.23D-01 7.49D-02. 87 vectors produced by pass 3 Test12= 7.28D-15 1.11D-09 XBig12= 2.50D-04 2.09D-03. 55 vectors produced by pass 4 Test12= 7.28D-15 1.11D-09 XBig12= 4.14D-08 2.55D-05. 10 vectors produced by pass 5 Test12= 7.28D-15 1.11D-09 XBig12= 3.98D-12 1.79D-07. 2 vectors produced by pass 6 Test12= 7.28D-15 1.11D-09 XBig12= 2.37D-15 5.77D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 415 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.382 20.346 192.703 0.003 0.007 75.505 458.008 62.323 415.284 0.007 0.019 121.643 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1602.500S Sat Jan 6 22:21:51 2018 -9.91394 -9.91057 -9.90875 -9.90706 -9.90515 -9.90373 -9.90161 -9.90138 -9.90137 -9.90124 -9.90077 -9.89973 -9.89952 -9.89399 -9.88541 -0.80059 -0.76825 -0.72906 -0.69917 -0.68735 -0.66324 -0.63013 -0.61920 -0.56791 -0.54924 -0.54126 -0.52349 -0.47769 -0.45624 -0.44003 -0.41965 -0.41361 -0.40410 -0.39631 -0.38751 -0.37593 -0.36190 -0.35545 -0.34334 -0.33902 -0.33895 -0.31618 -0.31357 -0.31096 -0.30038 -0.28779 -0.28182 -0.27727 -0.25847 -0.22095 -0.21368 -0.17434 -0.06860 -0.03550 -0.02460 0.01859 0.06248 0.08337 0.08898 0.10502 0.11184 0.12150 0.12536 0.12912 0.13338 0.14152 0.14680 0.15503 0.16745 0.16923 0.17042 0.18439 0.18805 0.19142 0.20161 0.20485 0.21604 0.22130 0.22765 0.23510 0.23985 0.25747 0.26344 0.26567 0.27490 0.27855 0.29307 0.29473 0.30446 0.32250 0.32485 0.32503 0.33704 0.34902 0.35257 0.35752 0.36493 0.36854 0.37533 0.38168 0.38564 0.38908 0.40154 0.40649 0.40783 0.41602 0.43686 0.44134 0.44833 0.45236 0.45897 0.47828 0.48832 0.50171 0.50446 0.51271 0.53677 0.54743 0.54981 0.57354 0.59181 0.60448 0.60655 0.61156 0.62229 0.65611 0.66579 0.69012 0.69746 0.72741 0.76825 0.81015 0.82989 0.85146 0.86322 0.90826 0.93401 0.94754 0.95348 0.97121 0.98977 0.99638 1.00675 1.02105 1.04136 1.07015 1.08627 1.10228 1.11254 1.13498 1.13997 1.17161 1.18508 1.18990 1.21916 1.24196 1.25739 1.28691 1.37137 1.41641 1.43626 1.46880 1.50402 22.28817 22.48333 22.53036 22.57616 22.59178 22.60770 22.63739 22.64356 22.67116 22.69582 22.71317 22.74504 22.77396 22.78446 22.81793 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 27 28 29 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.017979 0.295041 0.323386 -0.596636 0.226777 -0.423039 -0.481836 0.440519 -0.436123 -0.492711 -0.370477 -0.715139 -0.455898 -0.278329 -0.246431 0.237467 0.237468 0.248285 0.221019 0.221020 0.239752 0.236103 0.244796 0.219498 0.217763 0.217762 0.237746 0.224005 0.226194 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C C C C C C C C C C C C C -0.017979 0.295041 0.323386 -0.121701 0.226777 -0.174754 -0.039797 0.440519 -0.196371 -0.256608 -0.125682 -0.060116 -0.218152 -0.054324 -0.020237 0.00000 3.50887690e-01 6.68194635e-02 3.56716666e-06 2.27381581e+02 2.03459884e+01 1.92703239e+02 2.79441841e-03 7.38180890e-03 7.55047130e+01 -8.4249 -0.0008 -0.0003 0.0006 6.3420 6.7954 56.8798 108.4093 150.0093 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 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