Gaussian 09 GINC-KIMIK2068 CBGUSER 000297008 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.12779999999998 0 1 AuxInfo=1/0/N:13,9,10,12,11,6,7,8,3,5,2,4,1/CRV:1.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:29OC3C3C3C3CC3C3CCC3CC3HHHHHHHHHHHHHHHH/rB:;s2;s1s2;s4;s2;s3;s5s7;s3;s5;s6;s1;s11;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11158.inp" -scrdir="/scratch/" chk=000297008.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 000297008 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 16 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 1 1 15.9949146 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 1.0078250 1.0078250 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 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 1 1 2 2 2 3 3 4 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 4 12 3 4 6 7 9 5 8 10 11 14 15 8 16 17 18 19 20 21 22 23 13 24 25 26 27 28 29 1.4015 1.4502 1.4103 1.4069 1.5036 1.4034 1.4944 1.4082 1.4009 1.4917 1.5028 1.1096 1.1176 1.3955 1.0888 1.0889 1.1017 1.0968 1.0992 1.102 1.098 1.0985 1.3315 1.0928 1.0931 1.0933 1.0959 1.0797 1.0789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 4 2 2 7 1 1 2 4 4 8 2 2 2 11 11 14 3 3 8 5 5 7 3 3 3 18 18 19 5 5 5 21 21 22 6 6 13 1 1 1 25 25 26 11 11 28 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 12 4 6 6 7 9 9 2 5 5 8 10 10 11 14 15 14 15 15 8 16 16 7 17 17 18 19 20 19 20 20 21 22 23 22 23 23 13 24 24 25 26 27 26 27 27 28 29 29 113.5603 118.2973 121.8084 119.8895 119.5004 120.919 119.5793 117.785 119.3923 122.658 117.707 121.4575 120.8298 111.7829 109.998 109.8434 111.6293 107.6963 105.6752 121.128 119.588 119.2827 120.6914 119.6434 119.665 111.2728 112.797 111.1425 107.0897 106.9428 107.2965 111.3734 111.4085 111.6815 107.8546 106.8371 107.4525 123.6054 114.4132 121.9725 110.5729 110.0934 102.1977 111.0862 111.2514 111.3193 123.0749 124.0954 112.8287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 4 4 4 4 4 6 6 3 3 6 6 3 3 3 4 4 4 2 2 9 9 2 2 2 7 7 7 1 1 2 2 4 4 10 10 4 4 4 8 8 8 2 2 14 14 15 15 3 3 16 16 6 6 24 24 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 11 11 11 11 4 4 12 12 12 3 3 3 3 4 4 4 4 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 5 5 5 5 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 13 13 13 13 2 5 25 26 27 7 9 7 9 1 5 1 5 11 14 15 11 14 15 8 16 8 16 18 19 20 18 19 20 8 10 8 10 7 17 7 17 21 22 23 21 22 23 13 24 13 24 13 24 5 17 5 17 28 29 28 29 100.647 -83.8912 60.9726 -62.154 179.4771 -0.3564 179.2331 178.8453 -1.5651 176.7046 1.4014 -2.513 -177.8162 -72.0045 52.5957 168.5086 107.1848 -128.2149 -12.3021 -0.6959 179.7223 179.709 0.1271 53.6506 174.0295 -65.4183 -126.7602 -6.3813 114.171 -176.5754 2.5591 -1.3448 177.7897 0.2478 -179.9173 -178.8924 0.9424 -18.4043 102.0656 -137.7659 160.7034 -78.8267 41.3418 141.5069 -39.5622 17.8212 -163.248 -97.7481 81.1827 0.7551 -179.0798 -179.6618 0.5033 178.4631 -1.1421 -0.3893 -179.9945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 174 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= 6105 NPrTT= 30702 LenC2= 5807 LenP2D= 19839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.94D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00199 0.00427 0.00827 0.01025 0.01483 0.01560 0.01680 0.01719 0.01918 0.01970 0.02017 0.02089 0.02113 0.02128 0.02522 0.02991 0.03043 0.05286 0.06491 0.07199 0.07220 0.07236 0.07301 0.09785 0.10010 0.10545 0.13264 0.15506 0.15893 0.15937 0.15981 0.15998 0.15999 0.16000 0.16001 0.16007 0.16036 0.16074 0.16196 0.16222 0.17232 0.20965 0.21701 0.22475 0.24349 0.24564 0.24957 0.25046 0.25452 0.26972 0.31210 0.31911 0.32047 0.32633 0.32787 0.33169 0.33361 0.33474 0.33593 0.33785 0.33867 0.33940 0.34114 0.34182 0.34454 0.34567 0.34777 0.34948 0.35004 0.36073 0.36605 0.39470 0.41630 0.42586 0.44042 0.44988 0.45584 0.46586 0.47414 0.59854 RFO step: Lambda=-1.28929522D-08. 1 2 0.00041959 0.00000012 0.00000010 0.00000002 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 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 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 2.69991 2.78428 2.69636 2.68662 2.88683 2.67595 2.87147 2.68606 2.67361 2.86791 2.87773 2.08838 2.08963 2.66662 2.07197 2.07280 2.08958 2.08492 2.09248 2.08530 2.09407 2.08606 2.56392 2.07838 2.09166 2.09448 2.08104 2.07101 2.07456 1.99776 2.07435 2.11955 2.08830 2.07259 2.11615 2.09445 2.05459 2.08432 2.14233 2.04463 2.12185 2.11634 1.94703 1.93506 1.90072 1.91203 1.88443 1.88271 2.11779 2.07835 2.08692 2.11453 2.07777 2.09080 1.94339 1.93438 1.95067 1.88691 1.86749 1.87780 1.93430 1.95288 1.93273 1.87680 1.89573 1.86877 2.18609 2.00532 2.09178 1.94668 1.93609 1.84645 1.90222 1.91397 1.91788 2.12118 2.12384 2.03813 1.80106 -1.40575 1.07966 -1.04439 -3.12345 0.00626 -3.13212 3.09995 -0.03843 3.08280 0.00876 -0.01176 -3.08581 -1.49137 0.64476 2.71361 1.60194 -2.54511 -0.47626 -0.01692 -3.14115 3.12151 -0.00273 1.00424 3.10539 -1.08330 -2.13411 -0.03295 2.06154 -3.08584 0.02722 -0.01290 3.10017 0.00210 3.12955 -3.11106 0.01639 -0.52496 1.56969 -2.63008 2.58693 -1.60160 0.48181 2.17861 -0.96635 0.02930 -3.11567 -2.01672 1.12150 0.01282 -3.11453 3.13697 0.00962 3.12995 -0.00221 -0.00812 -3.14027 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 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 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00006 0.00005 0.00004 0.00001 0.00005 -0.00002 -0.00004 0.00001 0.00000 -0.00005 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00004 -0.00005 0.00002 0.00004 0.00001 -0.00001 0.00000 0.00005 -0.00010 0.00005 -0.00002 0.00001 0.00001 -0.00008 0.00001 -0.00008 0.00017 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00004 -0.00002 -0.00001 0.00007 0.00003 -0.00006 -0.00001 -0.00002 0.00003 0.00004 0.00005 -0.00007 -0.00007 0.00000 0.00011 -0.00013 0.00002 -0.00002 0.00000 0.00000 0.00005 -0.00002 -0.00002 0.00007 0.00011 -0.00018 -0.00011 -0.00017 -0.00018 -0.00022 -0.00021 -0.00005 -0.00029 0.00009 -0.00014 0.00005 0.00011 -0.00009 -0.00003 0.00023 0.00040 0.00033 0.00037 0.00054 0.00048 -0.00004 -0.00010 0.00019 0.00013 -0.00003 -0.00007 -0.00003 -0.00027 -0.00030 -0.00026 -0.00001 0.00007 -0.00007 0.00001 -0.00002 0.00009 -0.00010 0.00001 -0.00026 -0.00029 -0.00022 -0.00017 -0.00021 -0.00014 -0.00073 -0.00068 -0.00080 -0.00075 -0.00087 -0.00082 0.00007 -0.00004 0.00014 0.00003 0.00008 0.00019 0.00003 0.00014 -0.00002 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00002 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 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00005 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00005 -0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00003 0.00004 -0.00002 0.00002 0.00001 0.00003 0.00003 -0.00006 -0.00014 -0.00021 -0.00024 -0.00018 -0.00020 -0.00003 0.00003 -0.00006 0.00001 -0.00004 0.00003 -0.00002 0.00005 0.00016 0.00016 0.00016 0.00014 0.00014 0.00014 0.00000 0.00010 -0.00006 0.00004 -0.00011 -0.00007 -0.00010 -0.00005 -0.00001 -0.00003 0.00007 0.00004 0.00000 -0.00003 -0.00003 -0.00008 0.00000 -0.00004 -0.00003 -0.00004 -0.00006 -0.00007 -0.00008 -0.00010 0.00023 0.00008 0.00023 0.00009 0.00021 0.00006 0.00003 0.00008 -0.00007 -0.00002 -0.00012 0.00001 0.00003 0.00016 0.00005 0.00007 0.00003 0.00001 0.00007 -0.00002 -0.00005 0.00002 -0.00001 -0.00005 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00004 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00009 -0.00013 0.00003 -0.00002 0.00000 0.00002 -0.00006 0.00000 -0.00010 0.00016 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00004 0.00006 0.00000 -0.00005 -0.00003 -0.00002 0.00005 0.00004 0.00006 -0.00008 -0.00006 -0.00001 0.00014 -0.00015 0.00001 -0.00002 -0.00004 0.00004 0.00002 0.00000 -0.00001 0.00010 0.00014 -0.00024 -0.00025 -0.00037 -0.00042 -0.00041 -0.00040 -0.00009 -0.00026 0.00003 -0.00014 0.00001 0.00014 -0.00011 0.00002 0.00039 0.00056 0.00050 0.00051 0.00067 0.00062 -0.00003 0.00000 0.00014 0.00017 -0.00014 -0.00014 -0.00012 -0.00031 -0.00031 -0.00030 0.00006 0.00010 -0.00007 -0.00002 -0.00005 0.00001 -0.00010 -0.00003 -0.00029 -0.00033 -0.00028 -0.00024 -0.00028 -0.00023 -0.00050 -0.00059 -0.00056 -0.00066 -0.00066 -0.00075 0.00010 0.00004 0.00007 0.00001 -0.00004 0.00020 0.00006 0.00030 2.69996 2.78435 2.69639 2.68663 2.88690 2.67593 2.87142 2.68608 2.67360 2.86785 2.87771 2.08839 2.08963 2.66664 2.07196 2.07279 2.08958 2.08492 2.09249 2.08531 2.09407 2.08606 2.56388 2.07839 2.09164 2.09446 2.08105 2.07102 2.07456 1.99773 2.07433 2.11955 2.08832 2.07258 2.11614 2.09446 2.05469 2.08419 2.14235 2.04462 2.12185 2.11636 1.94697 1.93506 1.90062 1.91219 1.88443 1.88271 2.11782 2.07833 2.08691 2.11452 2.07779 2.09079 1.94344 1.93444 1.95067 1.88686 1.86746 1.87778 1.93435 1.95292 1.93279 1.87672 1.89567 1.86876 2.18623 2.00517 2.09179 1.94665 1.93606 1.84649 1.90224 1.91397 1.91788 2.12128 2.12397 2.03789 1.80081 -1.40613 1.07925 -1.04479 -3.12385 0.00618 -3.13238 3.09998 -0.03857 3.08281 0.00890 -0.01187 -3.08578 -1.49098 0.64532 2.71411 1.60245 -2.54444 -0.47564 -0.01695 -3.14115 3.12164 -0.00256 1.00410 3.10526 -1.08343 -2.13442 -0.03326 2.06124 -3.08578 0.02733 -0.01297 3.10014 0.00205 3.12956 -3.11116 0.01636 -0.52525 1.56936 -2.63036 2.58669 -1.60188 0.48158 2.17812 -0.96695 0.02874 -3.11633 -2.01737 1.12075 0.01292 -3.11449 3.13704 0.00963 3.12990 -0.00201 -0.00806 -3.13997 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.001800 0.000420 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.595992e-08 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 1 1 2 2 2 3 3 4 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 4 12 3 4 6 7 9 5 8 10 11 14 15 8 16 17 18 19 20 21 22 23 13 24 25 26 27 28 29 1.4287 1.4734 1.4269 1.4217 1.5276 1.4161 1.5195 1.4214 1.4148 1.5176 1.5228 1.1051 1.1058 1.4111 1.0964 1.0969 1.1058 1.1033 1.1073 1.1035 1.1081 1.1039 1.3568 1.0998 1.1069 1.1083 1.1012 1.0959 1.0978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 4 3 3 4 2 2 7 1 1 2 4 4 8 2 2 2 11 11 14 3 3 8 5 5 7 3 3 3 18 18 19 5 5 5 21 21 22 6 6 13 1 1 1 25 25 26 11 11 28 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 12 4 6 6 7 9 9 2 5 5 8 10 10 11 14 15 14 15 15 8 16 16 7 17 17 18 19 20 19 20 20 21 22 23 22 23 23 13 24 24 25 26 27 26 27 27 28 29 29 114.4635 118.8516 121.4413 119.6505 118.7505 121.2463 120.003 117.7195 119.4226 122.7462 117.1489 121.5731 121.2573 111.5566 110.8708 108.9031 109.551 107.9699 107.8712 121.3403 119.0806 119.5717 121.1536 119.0473 119.7941 111.3483 110.8316 111.7652 108.1122 106.9993 107.5901 110.8271 111.892 110.7374 107.533 108.6175 107.0726 125.2535 114.8961 119.8501 111.5363 110.9299 105.7939 108.9891 109.6623 109.8866 121.5348 121.6869 116.7762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 4 4 4 4 4 6 6 3 3 6 6 3 3 3 4 4 4 2 2 9 9 2 2 2 7 7 7 1 1 2 2 4 4 10 10 4 4 4 8 8 8 2 2 14 14 15 15 3 3 16 16 6 6 24 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 11 11 11 4 4 12 12 12 3 3 3 3 4 4 4 4 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 5 5 5 5 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 13 13 13 2 5 25 26 27 7 9 7 9 1 5 1 5 11 14 15 11 14 15 8 16 8 16 18 19 20 18 19 20 8 10 8 10 7 17 7 17 21 22 23 21 22 23 13 24 13 24 13 24 5 17 5 17 28 29 28 103.1932 -80.5437 61.8601 -59.839 -178.9602 0.3588 -179.4572 177.6142 -2.2019 176.6315 0.5017 -0.674 -176.8038 -85.4495 36.9422 155.4785 91.7843 -145.824 -27.2877 -0.9692 -179.9748 178.8492 -0.1564 57.5385 177.926 -62.0686 -122.2753 -1.8878 118.1176 -176.8054 1.5599 -0.7388 177.6265 0.12 179.3099 -178.2508 0.9391 -30.0781 89.9368 -150.6925 148.2203 -91.7648 27.6059 124.8254 -55.3681 1.6788 -178.5146 -115.5493 64.2572 0.7343 -178.4496 179.7352 0.5513 179.3327 -0.1264 -0.465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.12779999999998 AuxInfo=1/0/N:13,9,10,12,11,6,7,8,3,5,2,4,1/CRV:1.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:29OC3C3C3C3CC3C3CCC3CC3HHHHHHHHHHHHHHHH/rB:;s2;s1s2;s4;s2;s3;s5s7;s3;s5;s6;s1;s11;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.404583 0.000000 3.687776 1.410259 0.000000 1.401490 1.406945 2.418571 0.000000 2.425822 2.470019 2.836106 1.408247 0.000000 2.810795 1.503552 2.546516 2.519624 3.833740 0.000000 4.168433 2.430583 1.403442 2.768378 2.430170 3.823596 0.000000 3.688019 2.819528 2.437609 2.404235 1.400935 4.322433 1.395491 0.000000 4.931637 2.527385 1.494366 3.801135 4.330144 2.970806 2.504657 3.796680 0.000000 2.875545 3.835757 4.327566 2.529996 1.491701 5.045622 3.799421 2.515903 5.821552 0.000000 3.690576 2.489205 3.196232 3.474459 4.682408 1.502819 4.460736 5.065756 3.277409 5.868055 0.000000 1.450152 3.298699 4.530450 2.385760 3.172760 3.541699 4.971347 4.428502 5.720347 3.330300 4.697148 0.000000 4.941809 3.664742 4.148868 4.763366 5.972441 2.499300 5.477469 6.251875 3.772192 7.191258 1.331535 5.822229 0.000000 3.664238 2.152425 2.811230 3.290358 4.517165 1.109585 4.149029 4.837467 2.825665 5.785699 2.172309 4.084437 2.670543 0.000000 2.311185 2.156524 3.450792 2.600889 4.007495 1.117628 4.582694 4.803405 4.056004 4.969533 2.128063 2.821069 3.055456 1.774931 0.000000 5.257148 3.416575 2.159637 3.857107 3.409852 4.702692 1.088772 2.149215 2.701830 4.663998 5.220193 6.031026 6.097362 4.895726 5.552983 0.000000 4.576909 3.908294 3.418585 3.397057 2.158060 5.411183 2.153401 1.088872 4.657577 2.724651 6.115333 5.230073 7.292880 5.907629 5.871770 2.466960 0.000000 5.103641 2.811231 2.154438 4.146463 4.849861 2.847228 3.276502 4.475322 1.101734 6.312425 2.640263 6.033931 2.916669 2.815914 3.960926 3.530060 5.373288 0.000000 5.824652 3.451096 2.169390 4.586903 4.846268 4.054985 2.623416 4.016499 1.096806 6.309820 4.256892 6.628764 4.668343 3.904764 5.135528 2.356958 4.681164 1.768337 0.000000 5.202180 2.885063 2.150911 4.186034 4.842170 3.023400 3.200108 4.419428 1.099232 6.313324 3.584177 5.750668 3.898592 2.477853 4.031909 3.407878 5.296306 1.768609 1.768675 0.000000 2.442755 4.051882 4.834164 2.657873 2.153511 5.014236 4.566572 3.413075 6.307337 1.101953 5.760937 2.889821 7.083326 5.849820 4.726894 5.517382 3.762682 6.659444 6.923005 6.773784 0.000000 3.443537 4.409968 4.850702 3.147162 2.150920 5.606046 4.254649 2.971527 6.319467 1.097992 6.610759 3.453420 7.909468 6.204230 5.475894 5.045804 3.014518 6.937886 6.780520 6.676327 1.778153 0.000000 3.784106 4.546020 4.833870 3.351194 2.154654 5.824564 4.086328 2.736063 6.296294 1.098464 6.474424 4.388110 7.795525 6.611907 5.844474 4.796282 2.591030 6.759083 6.647997 6.917523 1.766959 1.770782 0.000000 3.547019 2.666423 3.353079 3.354391 4.409212 2.193248 4.394508 4.830490 3.687568 5.481714 1.092830 4.784126 2.123274 3.099353 2.657555 5.172733 5.814894 3.050488 4.547198 4.247407 5.323566 6.351832 5.950904 0.000000 2.100448 3.793643 4.823473 2.674935 2.964059 4.357458 4.970662 4.198847 6.125737 2.779685 5.559699 1.093108 6.737502 4.853727 3.793189 5.980413 4.823629 6.585020 6.924524 6.183979 2.470839 2.609861 3.853737 5.581316 0.000000 2.094685 3.162330 4.348116 2.676787 3.635226 3.167537 4.972094 4.687845 5.348176 4.097597 4.499593 1.093329 5.486851 3.433534 2.463976 5.983942 5.564561 5.700807 6.296571 5.182627 3.850323 4.131377 5.178422 4.833811 1.802831 0.000000 1.993882 4.135154 5.453261 3.252079 4.058108 4.121169 5.955864 5.383803 6.594694 3.999100 5.088467 1.095926 6.143094 4.715681 3.200587 7.031791 6.161839 6.783717 7.546948 6.630440 3.294467 4.164163 4.981609 5.120162 1.806757 1.807671 0.000000 5.726031 4.542581 4.933617 5.579221 6.723388 3.496562 6.185279 6.964951 4.484366 7.902430 2.123220 6.706086 1.079746 3.745505 3.999332 6.736740 7.965043 3.490147 5.249092 4.730114 7.758036 8.698558 8.414508 2.499563 7.628689 6.458206 6.951068 0.000000 5.446831 4.082767 4.509342 5.264860 6.512569 2.791283 5.898227 6.757842 3.932324 7.772704 2.132560 6.114339 1.078947 2.523934 3.305548 6.470573 7.814277 3.189815 4.829477 3.760292 7.701299 8.385997 8.459901 3.104788 7.038265 5.595605 6.458136 1.798321 0.000000 1.0965135 0.6423252 0.4462149 -9.89966 -9.89846 -9.89358 -9.89075 -9.88809 -9.88237 -9.87973 -9.87751 -0.95867 -0.78182 -0.73056 -0.70450 -0.67811 -0.64953 -0.63509 -0.60189 -0.58078 -0.52703 -0.51227 -0.49382 -0.45149 -0.44102 -0.42182 -0.40609 -0.39939 -0.39212 -0.38422 -0.36999 -0.36735 -0.36074 -0.35169 -0.34109 -0.33621 -0.32018 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41.58061 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 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 -18.76784 -9.94080 -9.93769 -9.90168 -9.90099 -9.89966 -9.89846 -9.89358 -9.89075 -9.88809 -9.88237 -9.87973 -9.87751 -0.95867 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0.56438 0.11672 -0.28177 -0.51822 -0.28991 -0.03470 0.38985 -0.43452 1.02104 -0.91739 -1.17458 -0.22589 -0.03048 -0.68901 -0.38131 0.01634 -0.06949 -0.16475 0.48644 -0.04906 -0.11716 0.84328 -0.21978 -0.43623 -0.16966 0.01280 0.00827 -0.12590 -0.02997 -0.33232 0.23496 0.62610 0.64739 -0.28676 0.07409 -1.04238 -1.05396 0.54971 1.04704 -0.06281 0.76920 1.84751 0.13354 1.14999 -0.66821 0.78967 -0.35292 -0.11248 0.22296 0.32279 -0.23309 0.01836 -0.15918 0.22819 -0.10085 -0.14420 0.99740 0.30067 -0.03470 -0.26080 -0.03421 -0.27399 -0.10925 0.39766 -0.59018 -0.36727 -0.12784 -0.17507 0.01824 0.80801 -0.47313 -0.09144 -0.64353 -0.58586 -1.65550 0.29593 2.50393 0.73474 -0.28312 -0.32363 -1.42590 -1.66744 -0.47305 0.07748 -0.04341 -0.03603 0.00912 0.02952 -0.01989 -0.03200 -0.02296 0.01184 0.04823 0.05059 0.03890 0.01344 -0.00433 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 27 H 1S 2S 28 H 1S 2S 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13227 0.85946 0.93697 0.90825 1.33990 1.02205 1.08892 0.46310 0.22357 0.31102 1.17433 0.81381 0.75056 0.41345 0.90011 0.92131 0.79117 -0.08948 -0.10712 0.21519 1.17435 0.81385 0.75603 0.37982 0.91701 0.91168 0.77283 -0.09924 -0.21623 0.19479 1.17439 0.81374 0.76322 0.36903 0.94661 0.76889 0.84041 0.11460 0.04114 0.21785 1.17433 0.81391 0.75474 0.36588 0.90333 0.92345 0.78479 -0.13383 -0.14988 0.20501 1.17419 0.81414 0.72015 0.72661 0.88052 0.93869 0.88945 0.12559 0.20749 0.13665 1.17435 0.81401 0.75090 0.53879 0.91692 0.93834 0.77942 0.10149 0.21474 0.25001 1.17435 0.81401 0.75074 0.54294 0.93330 0.92125 0.77843 0.19298 0.02161 0.24875 1.17414 0.81424 0.72171 0.73727 0.92167 0.90591 0.92613 0.21417 0.20608 0.23070 1.17414 0.81431 0.72155 0.72680 0.90780 0.92206 0.92367 0.19928 0.22706 0.22941 1.17448 0.81407 0.76458 0.43235 0.92359 0.75246 0.90573 -0.00017 0.20762 0.05219 1.17434 0.81425 0.75002 0.67620 0.96604 0.90978 0.77158 0.19507 0.17352 0.09701 1.17439 0.81425 0.75334 0.57828 0.92755 0.78002 0.93719 0.12735 0.27403 0.25185 0.51018 0.28346 0.50336 0.25472 0.52086 0.24515 0.52011 0.24442 0.50806 0.23945 0.51509 0.25555 0.51167 0.26477 0.50875 0.23493 0.51190 0.26129 0.51195 0.25611 0.51652 0.23699 0.51978 0.25075 0.51937 0.26274 0.51631 0.25013 0.52045 0.26037 0.52116 0.25643 0.6285 0.0520 1.5768 1.6982 -73.7873 -74.9443 -77.9275 2.7237 -1.2457 4.1092 1.7657 0.6087 -2.3745 2.7237 -1.2457 4.1092 16.6865 -7.2736 -5.7320 12.5024 -8.0576 -4.1018 -5.0258 3.8254 10.4356 3.5935 -1956.3072 -1198.6761 -269.8098 -124.0802 -41.8329 -160.7327 -28.2614 -25.0046 -62.4145 -566.0480 -367.6867 -261.1324 -12.4296 -13.4381 -41.1941 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 0 160.12779999999998 AuxInfo=1/0/N:13,9,10,12,11,6,7,8,3,5,2,4,1/CRV:1.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:29OC3C3C3C3CC3C3CCC3CC3HHHHHHHHHHHHHHHH/rB:;s2;s1s2;s4;s2;s3;s5s7;s3;s5;s6;s1;s11;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.439697 0.000000 3.743885 1.426852 0.000000 1.428733 1.421697 2.452521 0.000000 2.461079 2.495552 2.879607 1.421401 0.000000 2.842737 1.527645 2.577519 2.550252 3.878384 0.000000 4.221401 2.446389 1.416054 2.794012 2.461429 3.861528 0.000000 3.732107 2.836758 2.464767 2.420198 1.414815 4.363015 1.411116 0.000000 5.006786 2.567901 1.519514 3.858721 4.398791 3.012328 2.542841 3.850003 0.000000 2.918480 3.886074 4.396744 2.565639 1.517630 5.110667 3.856387 2.556004 5.915686 0.000000 3.493946 2.522340 3.351328 3.380577 4.622876 1.522830 4.577107 5.089838 3.566546 5.764212 0.000000 1.473376 3.382874 4.632119 2.440406 3.205886 3.648913 5.052851 4.481338 5.855243 3.341099 4.592418 0.000000 4.846503 3.642139 4.139501 4.674218 5.861461 2.558309 5.423302 6.150775 3.859102 7.063600 1.356768 5.891372 0.000000 3.825788 2.181261 2.764868 3.404825 4.632203 1.105121 4.147087 4.897437 2.690169 5.953327 2.160246 4.412161 2.676786 0.000000 2.414539 2.156615 3.436785 2.650955 4.062129 1.105786 4.583828 4.829739 4.033462 5.065877 2.140283 2.911779 3.216568 1.787200 0.000000 5.317668 3.438766 2.171784 3.890425 3.448077 4.745048 1.096438 2.172682 2.732306 4.727541 5.384105 6.122367 6.057916 4.870238 5.550154 0.000000 4.624132 3.933487 3.452665 3.418155 2.170671 5.459477 2.175446 1.096877 4.717561 2.755775 6.141957 5.277712 7.179989 5.977565 5.907413 2.497260 0.000000 5.199360 2.878779 2.180585 4.215644 4.911879 2.935410 3.291039 4.507460 1.105760 6.396425 3.010704 6.200760 3.010184 2.659487 4.033692 3.523641 5.402523 0.000000 5.887589 3.478318 2.172224 4.624464 4.886659 4.101463 2.627479 4.036979 1.103291 6.375245 4.580183 6.734129 4.779488 3.776449 5.113418 2.349966 4.706444 1.788431 0.000000 5.268124 2.915572 2.186964 4.247495 4.930785 3.031412 3.272620 4.505636 1.107293 6.430693 3.844504 5.890656 4.058840 2.351230 3.923559 3.486248 5.398402 1.778971 1.783743 0.000000 2.557366 4.116195 4.888225 2.722761 2.170662 5.104998 4.586944 3.411537 6.382630 1.103494 5.579089 3.054852 6.902825 6.064427 4.921404 5.532687 3.736467 6.712410 6.961653 6.895624 0.000000 3.332646 4.412653 4.937413 3.110758 2.187525 5.588453 4.390710 3.114235 6.436778 1.108135 6.442911 3.261659 7.762127 6.341599 5.410589 5.222282 3.215385 7.033746 6.893077 6.806781 1.783934 0.000000 3.918998 4.624126 4.889270 3.427778 2.169837 5.942459 4.087702 2.701688 6.374294 1.103898 6.474959 4.440641 7.718885 6.772460 6.019762 4.781741 2.491453 6.851735 6.681054 7.006467 1.792783 1.778993 0.000000 3.139976 2.809034 3.754602 3.236674 4.380988 2.222338 4.757308 5.010686 4.269116 5.322386 1.099832 4.408110 2.129765 3.115456 2.570013 5.629238 6.001632 3.751427 5.211324 4.712080 4.978690 6.097513 5.980301 0.000000 2.143197 3.908324 4.961672 2.756062 3.014296 4.493922 5.085484 4.276087 6.301321 2.778281 5.488800 1.106859 6.812963 5.221471 3.890994 6.106333 4.888921 6.777522 7.063114 6.382913 2.645708 2.396981 3.849981 5.264926 0.000000 2.136817 3.268434 4.459000 2.732475 3.648056 3.336945 5.043145 4.717244 5.506106 4.085423 4.527336 1.108350 5.727465 3.862189 2.540084 6.063913 5.582908 5.917870 6.412429 5.343630 4.005654 3.916520 5.181708 4.607975 1.803313 0.000000 2.065625 4.236430 5.570918 3.340943 4.137463 4.228983 6.063163 5.474447 6.735482 4.066543 4.954994 1.101240 6.208047 5.024623 3.333251 7.146869 6.250097 6.963966 7.666975 6.756752 3.521343 3.999050 5.126167 4.658715 1.805032 1.808740 0.000000 5.520368 4.526584 4.987230 5.432924 6.552749 3.554156 6.172333 6.849527 4.708210 7.669419 2.144120 6.653352 1.095930 3.769574 4.134542 6.766102 7.830647 3.750670 5.526648 5.022621 7.418442 8.451014 8.251789 2.477471 7.578495 6.605580 6.871830 0.000000 5.479438 3.984613 4.290837 5.195608 6.386109 2.829359 5.650326 6.548222 3.670523 7.687247 2.147272 6.374689 1.097810 2.490867 3.526132 6.180267 7.585792 2.839290 4.555905 3.627639 7.632350 8.303971 8.369527 3.117600 7.291025 6.028819 6.755872 1.868229 0.000000 1.0289795 0.6449429 0.4456683 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= 160 160 160 160 160 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 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 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 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= 6105 NPrTT= 30702 LenC2= 5801 LenP2D= 19756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.36D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -541.052939253841 -541.151090866622 -0.098151612781 -541.308119421880 -0.157028555258 -541.311463936595 -0.003344514715 -541.319311802662 -0.007847866067 -541.319650279058 -0.000338476397 -541.319657321382 -0.000007042323 -541.319661115145 -0.000003793763 -541.319874115872 -0.000213000727 -541.319874162205 -0.000000046333 -541.319874327072 -0.000000164867 -541.319874405853 -0.000000078780 -541.319874416415 -0.000000010562 -541.319874416827 -0.000000000412 -541.319874416855 -0.000000000028 -541.319874416863 -0.000000000008 -541.319874416849 0.000000000013 -541.319874417 17 5.391393242553e+02 -2.835782324899e+03 9.670181958297e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 402653184 MDV= 315387695 LenX= 315387695 LenY= 315361010 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.47272129e-01 2.04703719e-02 6.20341728e-01 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 8 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 1 1 -0.002903311 0.004858493 -0.010537837 0.003613271 0.001566427 0.003433216 0.000488964 -0.005880634 -0.000655741 0.000569805 -0.005000605 -0.005087103 0.000401893 -0.000103038 -0.000385745 -0.001134003 0.010827738 0.013150215 0.001707828 -0.005690496 -0.000303178 0.005250820 -0.002228916 -0.000261216 -0.010059076 -0.006588546 -0.001196914 0.005300560 0.012031159 -0.004642542 0.013769442 0.004486689 0.002419182 -0.004087267 0.009699249 -0.007599755 -0.021935893 -0.005850463 -0.007482642 -0.002913653 -0.000931010 -0.003271650 0.002560584 -0.006313522 -0.002698472 -0.000171339 -0.005192374 -0.000299723 0.005258690 -0.000788770 -0.001418582 -0.002672797 0.000153065 -0.000035429 0.003947690 -0.003147615 -0.000252320 -0.003523741 -0.000266895 0.004892505 -0.000710711 0.000798631 0.000474492 0.004590989 0.001317858 0.004392783 0.003074767 -0.002686228 -0.002042121 -0.000764508 0.001114976 -0.005034390 0.007575945 0.001216741 0.005531429 -0.003092065 -0.001589762 0.009466546 0.001181986 0.006003075 0.007611332 -0.003920476 0.000153820 -0.012473892 -0.001404394 -0.001969048 0.014307553 0.021935893 0.005745973 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -541.328237647634 -541.328247748920 -0.000010101286 -541.328247672315 0.000000076605 -541.328247777580 -0.000000105265 -541.328247784017 -0.000000006437 -541.328247784586 -0.000000000569 -541.328247784672 -0.000000000086 -541.328247784670 0.000000000002 -541.328247785 8 5.384509854010e+02 -2.817347072439e+03 9.582145065113e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 402653184 MDV= 315387695 LenX= 315387695 LenY= 315361010 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 -18.771163 -9.946616 -9.942063 -9.908696 -9.908001 -9.907197 -9.900979 -9.896862 -9.896720 -9.894092 -9.888334 -9.885645 -9.885288 -0.944550 -0.775589 -0.723377 -0.699858 -0.672055 -0.646914 -0.630917 -0.600441 -0.582435 -0.526087 -0.508907 -0.489280 -0.446358 -0.437357 -0.416363 -0.402558 -0.397645 -0.387011 -0.379132 -0.369370 -0.363596 -0.358776 -0.349671 -0.345834 -0.334584 -0.320339 -0.316955 -0.304439 -0.292412 -0.291555 -0.275138 -0.222560 -0.216184 -0.204124 -0.199102 -0.033158 -0.025491 -0.010920 0.046515 0.085121 0.092641 0.100485 0.104954 0.120680 0.121455 0.135700 0.136078 0.141043 0.142814 0.147426 0.156366 0.157940 0.165187 0.171385 0.182075 0.187831 0.189944 0.194408 0.203728 0.206106 0.222554 0.239945 0.246686 0.250450 0.262731 0.272336 0.280486 0.289229 0.292454 0.310535 0.312057 0.320842 0.323580 0.338212 0.341045 0.358982 0.361612 0.373711 0.377709 0.384948 0.386815 0.404089 0.411247 0.425953 0.430212 0.438614 0.444914 0.459265 0.463272 0.476322 0.493967 0.508911 0.527106 0.535688 0.572302 0.581249 0.593483 0.614631 0.628672 0.635359 0.655897 0.726538 0.747878 0.767150 0.804007 0.834170 0.868424 0.878383 0.882414 0.919875 0.943312 0.949833 0.966162 0.988287 1.007956 1.044194 1.063532 1.075987 1.076630 1.096295 1.103656 1.132090 1.139672 1.148509 1.170717 1.177508 1.198617 1.202628 1.208849 1.236220 1.267554 1.313979 1.344161 1.420604 1.436498 1.764990 22.309487 22.446735 22.524030 22.586738 22.589733 22.632403 22.656384 22.665774 22.697732 22.702315 22.718934 22.822198 41.571941 29.117518 15.955227 15.958632 15.954959 15.955538 15.954235 15.957128 15.956068 15.954758 15.954659 15.956067 15.956943 15.955671 2.499596 1.521239 1.462788 1.541130 1.627423 1.403279 1.569147 1.550278 1.535577 1.516199 1.513651 1.255951 1.468281 1.197926 1.238804 1.137565 1.195815 1.095973 1.098362 1.290273 1.027886 1.026896 1.295276 1.147623 1.172885 1.252796 1.436472 1.171001 1.417901 1.305505 1.597259 1.636774 1.680628 1.341029 1.408902 1.425751 1.495422 1.386921 1.825307 1.364320 1.216007 1.343434 1.192549 1.075499 1.194929 1.065555 1.105353 1.029916 1.149521 1.004171 1.090032 1.129356 1.484929 1.162967 1.425611 1.339616 1.008106 1.182624 1.546755 1.344834 0.854206 1.254676 0.990095 1.236847 1.468591 1.288588 1.301216 1.584107 1.559405 1.424939 1.822669 1.919371 1.425203 1.480324 1.474618 1.771959 1.651010 1.928969 1.865338 2.085377 1.772599 1.984748 1.885566 2.189946 2.175186 1.550855 1.878792 1.754974 2.100236 1.844418 2.014964 2.247157 1.804878 1.752705 2.075430 2.405926 2.609357 2.152358 2.292383 3.222884 2.319852 2.206551 2.164974 2.366786 2.579683 2.669829 2.867580 2.718376 2.904235 3.045030 2.878981 2.823814 3.040138 2.954647 2.863069 2.887907 2.718430 2.622099 2.666413 2.663913 2.751753 2.657974 2.710088 2.838256 2.791898 2.793517 2.786758 2.726960 2.652883 2.697498 2.775899 2.642421 2.763974 2.812396 2.899326 5.431373 57.410379 57.394323 57.391711 57.409274 57.416178 57.398499 57.392181 57.406497 57.389131 57.392235 57.394833 57.387113 105.840868 5.384509854010D+02 PT1864.200S 2018-04-22T00:14:59.000+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 27 28 29 O 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 H H -0.285512 0.216674 0.395093 -0.049879 0.358255 -0.613473 -0.478974 -0.378354 -0.852019 -0.846087 -0.026898 -0.527806 -0.618257 0.206362 0.241927 0.233987 0.235472 0.252489 0.229362 0.223559 0.256323 0.226816 0.231936 0.246486 0.229471 0.217893 0.233557 0.219183 0.222415 0.00000 -9.90720 -9.90098 -9.89686 -9.89672 -9.89409 -9.88833 -9.88565 -9.88529 -0.94455 -0.77559 -0.72338 -0.69986 -0.67205 -0.64691 -0.63092 -0.60044 -0.58244 -0.52609 -0.50891 -0.48928 -0.44636 -0.43736 -0.41636 -0.40256 -0.39765 -0.38701 -0.37913 -0.36937 -0.36360 -0.35878 -0.34967 -0.34583 -0.33458 -0.32034 -0.31695 -0.30444 -0.29241 -0.29156 -0.27514 -0.22256 -0.21618 -0.20412 -0.19910 -0.03316 -0.02549 -0.01092 0.04652 0.08512 0.09264 0.10048 0.10495 0.12068 0.12146 0.13570 0.13608 0.14104 0.14281 0.14743 0.15637 0.15794 0.16519 0.17139 0.18208 0.18783 0.18994 0.19441 0.20373 0.20611 0.22255 0.23994 0.24669 0.25045 0.26273 0.27234 0.28049 0.28923 0.29245 0.31053 0.31206 0.32084 0.32358 0.33821 0.34104 0.35898 0.36161 0.37371 0.37771 0.38495 0.38682 0.40409 0.41125 0.42595 0.43021 0.43861 0.44491 0.45927 0.46327 0.47632 0.49397 0.50891 0.52711 0.53569 0.57230 0.58125 0.59348 0.61463 0.62867 0.63536 0.65590 0.72654 0.74788 0.76715 0.80401 0.83417 0.86842 0.87838 0.88241 0.91987 0.94331 0.94983 0.96616 0.98829 1.00796 1.04419 1.06353 1.07599 1.07663 1.09630 1.10366 1.13209 1.13967 1.14851 1.17072 1.17751 1.19862 1.20263 1.20885 1.23622 1.26755 1.31398 1.34416 1.42060 1.43650 1.76499 22.30949 22.44673 22.52403 22.58674 22.58973 22.63240 22.65638 22.66577 22.69773 22.70231 22.71893 22.82220 41.57194 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 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 -18.77116 -9.94662 -9.94206 -9.90870 -9.90800 -9.90720 -9.90098 -9.89686 -9.89672 -9.89409 -9.88833 -9.88565 -9.88529 -0.94455 -0.77559 -0.72338 -0.69986 -0.67205 -0.64691 -0.63092 -0.60044 -0.58244 -0.52609 -0.50891 -0.48928 -0.44636 -0.43736 -0.41636 -0.40256 -0.39765 -0.38701 -0.37913 -0.36937 -0.36360 -0.35878 -0.34967 -0.34583 -0.33458 -0.32034 -0.31695 -0.30444 -0.29241 -0.29156 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147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13233 0.85942 0.93952 0.91683 1.32068 1.00490 1.10086 0.45907 0.22624 0.33636 1.17438 0.81384 0.75004 0.44814 0.88629 0.91158 0.78659 -0.09009 -0.08962 0.20488 1.17441 0.81390 0.75538 0.40531 0.90457 0.90051 0.77043 -0.09211 -0.20400 0.19489 1.17444 0.81377 0.76211 0.39678 0.93387 0.75667 0.83924 0.07274 0.03110 0.21964 1.17438 0.81395 0.75339 0.39650 0.89165 0.91388 0.78129 -0.13857 -0.13516 0.19742 1.17422 0.81414 0.72023 0.74780 0.87111 0.94037 0.88351 0.12671 0.18255 0.14267 1.17438 0.81404 0.75111 0.54630 0.90570 0.93222 0.77842 0.09557 0.20742 0.24944 1.17439 0.81404 0.75085 0.55243 0.92355 0.91151 0.77870 0.19399 0.04017 0.25391 1.17418 0.81427 0.72140 0.74107 0.91358 0.89756 0.92184 0.22155 0.21141 0.22993 1.17418 0.81433 0.72128 0.73377 0.90003 0.91503 0.91805 0.20247 0.22264 0.22533 1.17453 0.81410 0.76461 0.44880 0.88050 0.80186 0.87220 0.04497 0.17149 0.05659 1.17438 0.81430 0.74661 0.68485 0.94969 0.89743 0.77792 0.19312 0.17514 0.10641 1.17445 0.81430 0.75303 0.58844 0.88751 0.81791 0.90620 0.15547 0.24653 0.25366 0.51322 0.28359 0.50892 0.26241 0.51710 0.25534 0.51638 0.25396 0.50729 0.24061 0.51246 0.26048 0.50884 0.26708 0.50722 0.23870 0.50855 0.26937 0.51053 0.26222 0.51405 0.24240 0.51439 0.26178 0.51297 0.27252 0.51388 0.25178 0.51267 0.27212 0.51300 0.27719 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 O 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 H H -0.296215 0.203965 0.376732 -0.000376 0.351259 -0.603301 -0.454612 -0.393540 -0.846787 -0.827100 -0.029646 -0.519861 -0.597510 0.203192 0.228670 0.227567 0.229661 0.252098 0.227060 0.224079 0.254073 0.222081 0.227244 0.243553 0.223830 0.214519 0.234335 0.215214 0.209814 0.00000 3.48023155e-01 3.71640071e-02 6.01512168e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8846 0.0945 1.5289 1.7689 -74.7034 -73.3183 -78.4632 3.6943 -1.1046 3.3522 0.7916 2.1767 -2.9683 3.6943 -1.1046 3.3522 26.3761 -5.9739 -6.9202 12.2819 -10.0249 -9.0961 -4.0864 7.1054 10.8021 6.8934 -1966.0205 -1245.1724 -303.2200 -105.9503 -29.6186 -149.0681 -8.7472 -20.5777 -46.8265 -557.2167 -365.4084 -271.4521 -13.2997 -11.6966 -44.5948 0 -541.3282478 8.888E-9 1.1E-5 0.5885254,1.6183118,-2.2068372,2.7466491,-0.8212676,2.4922597 C01 [X(C12H16O1)] 0.3480232 0.037164 0.6015122 @ 0.000004137 -0.000004205 -0.000020657 0.000009530 -0.000008306 -0.000009829 -0.000005956 -0.000016638 -0.000011088 -0.000009749 -0.000005676 0.000017880 0.000016458 0.000012642 -0.000008391 -0.000024336 0.000005427 -0.000002739 -0.000003873 0.000004047 0.000008321 0.000005026 0.000009104 -0.000003937 0.000019846 0.000012444 -0.000001004 -0.000016267 -0.000019133 0.000008984 -0.000020337 -0.000024369 -0.000002460 0.000005139 0.000011177 0.000019580 0.000053657 0.000012138 -0.000000038 0.000004174 0.000000673 0.000008598 0.000003728 -0.000003296 -0.000002479 0.000002363 0.000002532 -0.000000206 -0.000000199 0.000002369 0.000001186 0.000002402 -0.000005808 0.000002216 -0.000002106 -0.000002979 -0.000001917 -0.000000632 -0.000003811 -0.000000411 0.000003648 0.000007729 -0.000000229 -0.000000873 0.000008299 -0.000000437 0.000001491 0.000010038 0.000000246 0.000002705 0.000007759 0.000008107 -0.000008943 0.000000104 0.000000565 -0.000003485 0.000001859 -0.000005104 -0.000001902 0.000002400 0.000004616 -0.000016584 -0.000013989 0.000002309 -0.000019061 -0.000002531 -0.000011681 160.12779999999998 AuxInfo=1/0/N:13,9,10,12,11,6,7,8,3,5,2,4,1/CRV:1.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:29OC3C3C3C3CC3C3CCC3CC3HHHHHHHHHHHHHHHH/rB:;s2;s1s2;s4;s2;s3;s5s7;s3;s5;s6;s1;s11;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000297008 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:13,9,10,12,11,6,7,8,3,5,2,4,1/CRV:1.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:29OC3C3C3C3CC3C3CCC3CC3HHHHHHHHHHHHHHHH/rB:;s2;s1s2;s4;s2;s3;s5s7;s3;s5;s6;s1;s11;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11855.inp" -scrdir="/scratch/" chk=000297008-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 000297008 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 16 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 1 1 15.9949146 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 1.0078250 1.0078250 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 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| 0.000155 0.000040 0.028273 0.007976 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.828243e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 779.3533064027 162 376 162 48 48 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 0 160.12779999999998 AuxInfo=1/0/N:13,9,10,12,11,6,7,8,3,5,2,4,1/CRV:1.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:29OC3C3C3C3CC3C3CCC3CC3HHHHHHHHHHHHHHHH/rB:;s2;s1s2;s4;s2;s3;s5s7;s3;s5;s6;s1;s11;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.439697 0.000000 3.743886 1.426852 0.000000 1.428734 1.421697 2.452520 0.000000 2.461079 2.495553 2.879608 1.421401 0.000000 2.842737 1.527645 2.577520 2.550252 3.878384 0.000000 4.221401 2.446389 1.416053 2.794011 2.461429 3.861527 0.000000 3.732107 2.836758 2.464767 2.420198 1.414816 4.363016 1.411116 0.000000 5.006787 2.567901 1.519514 3.858720 4.398791 3.012328 2.542840 3.850003 0.000000 2.918480 3.886074 4.396744 2.565639 1.517630 5.110667 3.856387 2.556004 5.915686 0.000000 3.493946 2.522340 3.351328 3.380577 4.622876 1.522830 4.577107 5.089838 3.566546 5.764212 0.000000 1.473376 3.382874 4.632119 2.440406 3.205886 3.648912 5.052851 4.481338 5.855243 3.341099 4.592418 0.000000 4.846504 3.642140 4.139501 4.674219 5.861462 2.558310 5.423302 6.150775 3.859102 7.063601 1.356768 5.891373 0.000000 3.825789 2.181261 2.764869 3.404824 4.632203 1.105121 4.147086 4.897437 2.690169 5.953327 2.160246 4.412161 2.676786 0.000000 2.414539 2.156615 3.436786 2.650954 4.062129 1.105786 4.583828 4.829740 4.033462 5.065877 2.140283 2.911779 3.216568 1.787201 0.000000 5.317669 3.438767 2.171784 3.890425 3.448078 4.745048 1.096438 2.172682 2.732305 4.727541 5.384105 6.122367 6.057916 4.870237 5.550154 0.000000 4.624132 3.933487 3.452664 3.418155 2.170671 5.459476 2.175445 1.096876 4.717560 2.755776 6.141956 5.277712 7.179989 5.977564 5.907412 2.497260 0.000000 5.199361 2.878780 2.180586 4.215644 4.911879 2.935411 3.291039 4.507461 1.105761 6.396426 3.010704 6.200761 3.010184 2.659486 4.033692 3.523641 5.402523 0.000000 5.887589 3.478319 2.172224 4.624464 4.886659 4.101463 2.627479 4.036980 1.103291 6.375245 4.580183 6.734130 4.779489 3.776449 5.113419 2.349965 4.706443 1.788432 0.000000 5.268125 2.915572 2.186964 4.247494 4.930785 3.031412 3.272619 4.505636 1.107293 6.430692 3.844504 5.890656 4.058840 2.351229 3.923559 3.486247 5.398401 1.778971 1.783742 0.000000 2.557365 4.116195 4.888224 2.722761 2.170661 5.104997 4.586943 3.411537 6.382630 1.103494 5.579089 3.054852 6.902825 6.064426 4.921403 5.532687 3.736467 6.712410 6.961653 6.895623 0.000000 3.332646 4.412652 4.937412 3.110757 2.187524 5.588453 4.390709 3.114234 6.436777 1.108134 6.442911 3.261659 7.762128 6.341599 5.410588 5.222282 3.215385 7.033746 6.893076 6.806780 1.783934 0.000000 3.918997 4.624126 4.889269 3.427778 2.169837 5.942458 4.087702 2.701688 6.374294 1.103897 6.474959 4.440641 7.718885 6.772460 6.019762 4.781742 2.491454 6.851736 6.681054 7.006467 1.792782 1.778992 0.000000 3.139976 2.809035 3.754603 3.236675 4.380988 2.222338 4.757308 5.010686 4.269117 5.322386 1.099832 4.408110 2.129766 3.115456 2.570013 5.629238 6.001632 3.751428 5.211325 4.712081 4.978690 6.097512 5.980300 0.000000 2.143197 3.908324 4.961671 2.756062 3.014295 4.493921 5.085483 4.276087 6.301321 2.778281 5.488800 1.106859 6.812963 5.221470 3.890993 6.106333 4.888921 6.777522 7.063114 6.382912 2.645708 2.396981 3.849981 5.264926 0.000000 2.136817 3.268434 4.459000 2.732475 3.648056 3.336944 5.043145 4.717245 5.506106 4.085423 4.527336 1.108350 5.727466 3.862189 2.540083 6.063913 5.582908 5.917870 6.412429 5.343629 4.005654 3.916519 5.181707 4.607975 1.803313 0.000000 2.065625 4.236430 5.570918 3.340943 4.137462 4.228983 6.063163 5.474448 6.735482 4.066543 4.954994 1.101240 6.208048 5.024624 3.333251 7.146869 6.250097 6.963966 7.666976 6.756752 3.521343 3.999049 5.126167 4.658715 1.805032 1.808740 0.000000 5.520368 4.526584 4.987230 5.432924 6.552749 3.554156 6.172333 6.849528 4.708210 7.669419 2.144120 6.653352 1.095930 3.769574 4.134542 6.766102 7.830647 3.750670 5.526648 5.022621 7.418441 8.451014 8.251790 2.477471 7.578495 6.605580 6.871830 0.000000 5.479438 3.984613 4.290837 5.195608 6.386109 2.829360 5.650325 6.548222 3.670522 7.687247 2.147272 6.374689 1.097810 2.490866 3.526132 6.180266 7.585791 2.839289 4.555904 3.627639 7.632349 8.303970 8.369527 3.117600 7.291024 6.028819 6.755871 1.868230 0.000000 C12H16O 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 0 160.12779999999998 AuxInfo=1/0/N:13,9,10,12,11,6,7,8,3,5,2,4,1/CRV:1.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:29OC3C3C3C3CC3C3CCC3CC3HHHHHHHHHHHHHHHH/rB:;s2;s1s2;s4;s2;s3;s5s7;s3;s5;s6;s1;s11;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0289794 0.6449429 0.4456683 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= 6105 NPrTT= 30702 LenC2= 5801 LenP2D= 19756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.36D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -541.080457611336 -541.169179968540 -0.088722357204 -541.314707264486 -0.145527295946 -541.319714057217 -0.005006792731 -541.327614663342 -0.007900606125 -541.328053632824 -0.000438969482 -541.328063562216 -0.000009929392 -541.328070339564 -0.000006777348 -541.328219987537 -0.000149647973 -541.328219925463 0.000000062074 -541.328220191918 -0.000000266455 -541.328220234671 -0.000000042753 -541.328220247540 -0.000000012869 -541.328220248080 -0.000000000539 -541.328220248112 -0.000000000032 -541.328220248103 0.000000000008 -541.328220248 16 5.384510893384e+02 -2.817347190129e+03 9.582145741394e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 402653184 MDV= 315387423 LenX= 315387423 LenY= 315360738 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= 13203 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= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89339997. 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= 13203 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= 6.08D-15 1.11D-09 XBig12= 2.92D+02 8.31D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.08D-15 1.11D-09 XBig12= 6.46D+01 1.34D+00. 87 vectors produced by pass 2 Test12= 6.08D-15 1.11D-09 XBig12= 2.02D-01 4.43D-02. 87 vectors produced by pass 3 Test12= 6.08D-15 1.11D-09 XBig12= 3.06D-05 5.59D-04. 43 vectors produced by pass 4 Test12= 6.08D-15 1.11D-09 XBig12= 2.64D-09 5.12D-06. 3 vectors produced by pass 5 Test12= 6.08D-15 1.11D-09 XBig12= 1.53D-13 4.30D-08. 2 vectors produced by pass 6 Test12= 6.08D-15 1.11D-09 XBig12= 3.22D-16 1.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 396 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.130 1.872 138.121 6.501 -0.756 86.566 300.017 6.941 249.973 20.384 -0.561 141.585 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1278.400S 2018-04-22T00:20:26.000+02:00 -18.77116 -9.94662 -9.94206 -9.90869 -9.90800 -9.90720 -9.90097 -9.89686 -9.89672 -9.89409 -9.88833 -9.88563 -9.88529 -0.94455 -0.77559 -0.72337 -0.69986 -0.67205 -0.64691 -0.63092 -0.60044 -0.58244 -0.52609 -0.50891 -0.48928 -0.44636 -0.43735 -0.41636 -0.40256 -0.39764 -0.38701 -0.37913 -0.36937 -0.36360 -0.35878 -0.34967 -0.34583 -0.33458 -0.32034 -0.31696 -0.30444 -0.29241 -0.29156 -0.27514 -0.22256 -0.21618 -0.20412 -0.19910 -0.03316 -0.02549 -0.01092 0.04652 0.08512 0.09264 0.10048 0.10495 0.12068 0.12146 0.13570 0.13608 0.14105 0.14282 0.14744 0.15637 0.15794 0.16519 0.17140 0.18208 0.18783 0.18994 0.19442 0.20372 0.20612 0.22255 0.23995 0.24668 0.25046 0.26274 0.27234 0.28048 0.28924 0.29247 0.31052 0.31206 0.32084 0.32361 0.33820 0.34111 0.35899 0.36161 0.37372 0.37771 0.38495 0.38683 0.40410 0.41125 0.42593 0.43019 0.43859 0.44489 0.45928 0.46328 0.47630 0.49397 0.50892 0.52710 0.53575 0.57229 0.58126 0.59346 0.61465 0.62865 0.63536 0.65592 0.72662 0.74787 0.76714 0.80402 0.83418 0.86842 0.87838 0.88241 0.91987 0.94332 0.94982 0.96616 0.98828 1.00796 1.04420 1.06354 1.07599 1.07665 1.09629 1.10365 1.13208 1.13968 1.14854 1.17076 1.17754 1.19862 1.20262 1.20885 1.23622 1.26757 1.31398 1.34415 1.42062 1.43650 1.76500 22.30949 22.44674 22.52403 22.58674 22.58974 22.63241 22.65638 22.66577 22.69774 22.70232 22.71894 22.82220 41.57194 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 O 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 H H -0.296231 0.203714 0.376913 -0.000331 0.351244 -0.603120 -0.454620 -0.393546 -0.846850 -0.827138 -0.029581 -0.519848 -0.597535 0.203174 0.228624 0.227562 0.229668 0.252071 0.227062 0.224109 0.254074 0.222088 0.227247 0.243543 0.223839 0.214519 0.234333 0.215206 0.209807 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.296231 0.203714 0.376913 -0.000331 0.351244 -0.171322 -0.227058 -0.163878 -0.143608 -0.123728 0.213962 0.152844 -0.172523 0.00000 -3.63856825e-01 6.20967580e-02 5.89711379e-01 1.73129976e+02 1.87162401e+00 1.38121279e+02 6.50118662e+00 -7.56199252e-01 8.65656057e+01 -11.7093 -6.5635 -0.0006 0.0001 0.0006 7.2726 35.4281 65.6881 79.3663 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 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|A|A|A|A|A|A|A|A|A 35.2864 65.6867 79.3464 99.2722 125.8517 135.2140 147.0366 157.1728 159.2643 241.1870 274.9841 298.0531 304.9694 330.6708 364.4314 394.2446 454.0346 490.8599 524.6884 548.3036 579.9888 624.8326 685.6146 726.4385 780.9275 818.6003 838.0281 903.5835 922.2623 935.7841 944.7561 949.3280 977.8152 1008.0568 1017.6789 1043.5951 1046.9569 1051.4208 1111.5209 1113.4794 1149.2930 1169.6745 1185.9587 1218.0488 1259.6260 1267.8397 1281.3839 1293.4001 1364.8514 1391.9168 1395.5591 1400.2254 1421.7920 1439.5120 1447.7009 1456.5702 1467.7860 1468.6711 1469.2882 1479.8500 1482.3922 1488.8111 1581.7208 1612.2339 1651.2180 2955.5214 2971.1703 2971.5345 2999.4554 3041.1790 3048.5979 3053.3402 3056.5667 3082.0071 3083.5104 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