Gaussian 09 GINC-KIMIK2022 CBGUSER 000187502 EM64L-G09RevD.01 12-Oct-2017 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 216.1925999999999 0 1 AuxInfo=1/0/N:18,17,16,14,15,9,10,8,7,12,11,13,5,6,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:30C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s4;s5s8;s6s7;s3;s4;s11s12;s5;s6;s14s15;s13;s17;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1754.inp" -scrdir="/scratch/" chk=000187502.chk nprocshared=4 mem=7GB #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 000187502 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 12 12 12 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 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R32 R33 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 2 3 4 5 6 7 11 8 12 9 14 10 15 10 19 9 20 21 22 13 23 13 24 17 16 25 16 26 27 18 28 29 30 1.4438 1.4218 1.4228 1.4227 1.4223 1.4541 1.4028 1.4546 1.4015 1.4539 1.4037 1.4535 1.4043 1.3549 1.0898 1.3546 1.0898 1.09 1.0899 1.4022 1.089 1.4039 1.0888 1.476 1.3972 1.0887 1.3966 1.0887 1.0896 1.3328 1.0937 1.0808 1.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 1 1 7 1 1 8 2 2 9 2 2 10 3 3 10 4 4 9 5 5 8 6 6 7 3 3 13 4 4 13 11 11 12 5 5 16 6 6 16 14 14 15 13 13 18 17 17 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 4 4 5 6 6 7 11 11 8 12 12 9 14 14 10 15 15 10 19 19 9 20 20 8 21 21 7 22 22 13 23 23 13 24 24 12 17 17 16 25 25 16 26 26 15 27 27 18 28 28 29 30 30 120.0679 120.0635 119.8686 120.0108 119.9961 119.9931 118.6139 119.4838 121.9022 118.583 119.4912 121.9257 118.6253 119.3064 122.0683 118.6386 119.2981 122.0632 121.3278 117.3995 121.2727 121.3452 117.3788 121.276 121.372 117.382 121.2459 121.3556 117.4044 121.24 120.4428 119.889 119.6672 120.4303 119.8034 119.7646 120.2813 120.6053 119.111 120.2896 119.8885 119.8219 120.2908 119.8579 119.8512 120.8219 119.5743 119.6038 123.8032 114.6221 121.5727 123.1237 123.6724 113.2016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D80 D81 D82 D83 D84 3 3 4 4 2 2 4 4 2 2 3 3 1 1 6 6 1 1 5 5 1 1 11 11 1 1 7 7 1 1 12 12 1 1 8 8 2 2 14 14 2 2 9 9 2 2 15 15 2 2 10 10 3 3 19 19 4 4 20 20 3 3 23 23 4 4 24 24 11 11 12 12 5 5 25 25 6 6 26 26 13 13 28 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 10 10 10 10 9 9 9 9 13 13 13 13 13 13 13 13 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 5 6 5 6 7 11 7 11 8 12 8 12 9 14 9 14 10 15 10 15 10 19 10 19 13 23 13 23 9 20 9 20 13 24 13 24 8 21 8 21 16 25 16 25 7 22 7 22 16 26 16 26 6 22 6 22 5 21 5 21 12 17 12 17 11 17 11 17 18 28 18 28 15 27 15 27 14 27 14 27 29 30 29 30 179.9594 -0.0367 -0.085 179.9189 0.0968 -179.8576 -179.8589 0.1867 0.1011 -179.8201 -179.9432 0.1356 0.0194 -179.9795 -179.9845 0.0166 -0.0331 179.9797 179.9708 -0.0164 -0.09 179.9005 179.8633 -0.1463 -0.1896 -179.838 179.8575 0.2092 -0.0538 179.9227 179.8654 -0.158 -0.4588 -179.9885 179.6227 0.0931 0.029 -179.9685 -179.9721 0.0304 -0.0057 179.9941 179.9954 -0.0048 0.0416 -179.946 -179.9715 0.0408 0.0053 -179.9956 -179.9814 0.0176 0.0204 -179.9924 -179.9697 0.0175 -0.0117 179.9857 -179.9873 0.0101 -0.1315 -179.5674 179.5177 0.0817 0.4606 179.9049 179.9904 -0.5652 -45.9754 134.5336 134.582 -44.9089 -0.0055 179.9963 179.9948 -0.0034 0.0057 -179.9961 -179.9934 0.0048 -179.6555 -0.24 -0.1986 179.2168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 8020 LenP2D= 27187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.05D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00269 0.01499 0.01637 0.01671 0.01692 0.01707 0.01730 0.01757 0.01787 0.01820 0.01882 0.01914 0.01985 0.01991 0.01993 0.02012 0.02050 0.02059 0.02076 0.02084 0.02106 0.02130 0.02220 0.02247 0.02267 0.02906 0.03300 0.14224 0.15516 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16011 0.16049 0.16135 0.21752 0.22116 0.22428 0.22661 0.23375 0.23510 0.23619 0.24383 0.24596 0.24931 0.25000 0.26134 0.32321 0.34407 0.34731 0.34817 0.34822 0.34833 0.34839 0.34847 0.34899 0.34961 0.34965 0.35124 0.35612 0.35919 0.35996 0.36434 0.37061 0.37241 0.38742 0.39091 0.39497 0.40295 0.42736 0.42932 0.44228 0.44906 0.45156 0.45731 0.45942 0.48010 0.52543 0.53268 0.59342 RFO step: Lambda=-1.89671825D-07. 1 2 0.00064145 0.00000035 0.00000051 0.00000045 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 R32 R33 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 D80 D81 D82 D83 D84 2.71177 2.72928 2.72471 2.72732 2.72720 2.74011 2.67478 2.73717 2.67947 2.73610 2.68611 2.73820 2.68421 2.61270 2.07211 2.61448 2.07197 2.07203 2.07193 2.68553 2.07121 2.68332 2.07445 2.79500 2.66675 2.07176 2.66886 2.07177 2.07007 2.57282 2.07903 2.06884 2.07160 2.10041 2.09919 2.08359 2.09518 2.09552 2.09248 2.06689 2.08608 2.13021 2.06997 2.07873 2.13448 2.07085 2.07914 2.13319 2.07020 2.07916 2.13383 2.11628 2.06557 2.10133 2.11494 2.06690 2.10135 2.11624 2.06555 2.10139 2.11707 2.06479 2.10133 2.12093 2.07005 2.09220 2.12788 2.07678 2.07852 2.06916 2.14775 2.06627 2.10538 2.08130 2.09651 2.10576 2.08191 2.09551 2.10445 2.08957 2.08917 2.22634 2.00211 2.05474 2.11115 2.14243 2.02961 -3.14148 0.00010 -0.00010 3.14148 -0.00009 3.14142 -3.14147 0.00004 0.00004 -3.14141 3.14143 -0.00003 0.00007 3.14159 -3.14151 0.00001 -0.00003 3.14157 3.14155 -0.00004 0.00000 -3.14157 -3.14150 0.00012 0.00006 -3.14125 3.14157 0.00025 0.00004 -3.14149 3.14149 -0.00004 -0.00007 3.14129 -3.14152 -0.00017 0.00001 3.14156 -3.14150 0.00005 0.00002 -3.14156 3.14154 -0.00005 -0.00006 3.14144 3.14153 -0.00015 0.00005 -3.14145 -3.14155 0.00014 0.00008 -3.14143 -3.14154 0.00014 -0.00007 3.14157 3.14146 -0.00009 -0.00016 -3.14145 3.14115 -0.00014 0.00017 3.14147 -3.14119 0.00012 0.00127 -3.13995 -3.14002 0.00195 -0.00002 3.14155 3.14156 -0.00005 -0.00002 -3.14158 3.14148 -0.00008 -3.14151 -0.00001 -0.00030 3.14120 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00006 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00003 0.00004 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00005 0.00002 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00004 -0.00003 -0.00002 0.00001 0.00002 0.00004 -0.00014 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00007 0.00009 0.00002 -0.00005 0.00004 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00008 -0.00010 -0.00001 -0.00006 -0.00006 0.00005 0.00007 0.00009 -0.00001 0.00007 -0.00002 0.00006 0.00000 -0.00006 0.00000 -0.00008 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00002 -0.00002 0.00005 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00006 -0.00001 0.00004 0.00005 -0.00003 -0.00001 0.00004 -0.00001 0.00000 0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00004 -0.00005 0.00002 0.00002 -0.00004 0.00002 0.00001 -0.00003 -0.00001 -0.00011 0.00012 0.00000 -0.00011 0.00011 0.00000 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0.00006 -0.00004 0.00005 -0.00001 0.00003 -0.00005 0.00006 0.00010 0.00000 0.00008 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00012 0.00003 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00002 -0.00003 0.00001 0.00004 -0.00001 -0.00003 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00002 0.00004 -0.00003 -0.00001 -0.00004 0.00007 -0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00004 -0.00002 -0.00001 0.00005 -0.00004 -0.00003 0.00003 0.00000 0.00001 -0.00004 0.00003 0.00005 -0.00006 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00005 0.00003 0.00000 -0.00001 0.00001 -0.00014 0.00004 0.00009 -0.00004 -0.00019 0.00023 -0.00007 -0.00005 0.00021 0.00024 0.00000 0.00015 -0.00029 -0.00014 -0.00024 -0.00032 0.00004 -0.00004 -0.00004 -0.00007 -0.00007 -0.00009 0.00007 0.00005 0.00009 0.00007 0.00004 0.00009 -0.00011 -0.00006 0.00001 -0.00029 0.00017 -0.00013 0.00011 0.00019 0.00019 0.00028 0.00035 -0.00006 0.00027 -0.00014 -0.00009 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0.00030 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00065 0.00026 0.00039 0.00022 -0.00028 0.00006 -0.00009 -0.00008 0.00011 0.00012 -0.00005 0.00007 -0.00025 -0.00013 -0.00005 -0.00008 0.00015 0.00012 -0.00009 -0.00007 -0.00010 -0.00008 0.00012 0.00007 0.00013 0.00008 0.00014 0.00011 0.00001 -0.00002 -0.00015 -0.00055 -0.00003 -0.00042 -0.00004 0.00003 -0.00001 0.00006 0.00017 -0.00001 0.00013 -0.00005 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00004 0.00002 -0.00003 -0.00006 0.00002 0.00000 -0.00003 -0.00002 -0.00008 -0.00007 -0.00010 -0.00008 -0.00006 -0.00004 0.00006 0.00004 -0.00001 -0.00003 0.00043 0.00018 0.00083 0.00058 -0.00044 -0.00020 -0.00026 -0.00002 0.00080 0.00017 0.00055 -0.00008 0.00003 0.00001 0.00005 0.00003 -0.00003 0.00000 -0.00004 -0.00001 -0.00011 0.00007 0.00054 0.00072 2.71184 2.72924 2.72470 2.72730 2.72718 2.74010 2.67490 2.73722 2.67951 2.73616 2.68612 2.73822 2.68427 2.61274 2.07211 2.61448 2.07197 2.07203 2.07194 2.68547 2.07123 2.68331 2.07444 2.79516 2.66680 2.07176 2.66886 2.07178 2.07008 2.57277 2.07903 2.06887 2.07167 2.10037 2.09916 2.08366 2.09519 2.09549 2.09250 2.06698 2.08603 2.13018 2.07000 2.07873 2.13445 2.07087 2.07915 2.13317 2.07026 2.07915 2.13378 2.11623 2.06553 2.10142 2.11493 2.06680 2.10145 2.11622 2.06548 2.10149 2.11704 2.06473 2.10141 2.12086 2.07028 2.09205 2.12778 2.07683 2.07858 2.06931 2.14731 2.06656 2.10537 2.08132 2.09649 2.10576 2.08191 2.09552 2.10445 2.08956 2.08918 2.22569 2.00237 2.05513 2.11137 2.14214 2.02967 -3.14157 0.00002 0.00002 -3.14158 -0.00014 3.14149 3.14146 -0.00009 0.00000 -3.14149 3.14158 0.00009 -0.00002 3.14152 3.14158 -0.00007 0.00010 -3.14155 -3.14150 0.00004 0.00014 -3.14146 -3.14149 0.00009 -0.00009 3.14138 3.14154 -0.00017 0.00000 -3.14146 3.14148 0.00002 0.00010 3.14127 -3.14139 -0.00021 0.00002 3.14158 -3.14152 0.00005 0.00004 -3.14156 3.14158 -0.00002 -0.00010 3.14139 3.14155 -0.00016 0.00002 -3.14147 3.14156 0.00007 -0.00002 -3.14150 3.14158 0.00010 0.00000 -3.14157 3.14146 -0.00011 0.00027 -3.14128 -3.14120 0.00044 -0.00027 3.14127 -3.14145 0.00010 0.00208 -3.13978 -3.13947 0.00186 0.00002 3.14156 -3.14157 -0.00003 -0.00005 -3.14159 3.14144 -0.00010 3.14156 0.00006 0.00024 -3.14127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000023 0.003933 0.000642 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.156173e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 2 3 4 5 6 7 11 8 12 9 14 10 15 10 19 9 20 21 22 13 23 13 24 17 16 25 16 26 27 18 28 29 30 1.435 1.4443 1.4419 1.4432 1.4432 1.45 1.4154 1.4484 1.4179 1.4479 1.4214 1.449 1.4204 1.3826 1.0965 1.3835 1.0964 1.0965 1.0964 1.4211 1.096 1.42 1.0977 1.4791 1.4112 1.0963 1.4123 1.0963 1.0954 1.3615 1.1002 1.0948 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 1 1 7 1 1 8 2 2 9 2 2 10 3 3 10 4 4 9 5 5 8 6 6 7 3 3 13 4 4 13 11 11 12 5 5 16 6 6 16 14 14 15 13 13 18 17 17 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 4 4 5 6 6 7 11 11 8 12 12 9 14 14 10 15 15 10 19 19 9 20 20 8 21 21 7 22 22 13 23 23 13 24 24 12 17 17 16 25 25 16 26 26 15 27 27 18 28 28 29 30 30 120.3445 120.2748 119.3807 120.0451 120.0647 119.8902 118.4242 119.5235 122.0523 118.6006 119.1024 122.297 118.6508 119.1262 122.223 118.6137 119.127 122.2593 121.254 118.3486 120.3974 121.1769 118.4246 120.3985 121.2517 118.3475 120.4008 121.2989 118.304 120.3971 121.5203 118.6053 119.8744 121.9187 118.991 119.0903 118.5544 123.0571 118.3885 120.6292 119.2497 120.121 120.651 119.2849 120.0641 120.5763 119.7233 119.7004 127.5597 114.7125 117.7278 120.9599 122.752 116.2882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 3 3 4 4 2 2 4 4 2 2 3 3 1 1 6 6 1 1 5 5 1 1 11 11 1 1 7 7 1 1 12 12 1 1 8 8 2 2 14 14 2 2 9 9 2 2 15 15 2 2 10 10 3 3 19 19 4 4 20 20 3 3 23 23 4 4 24 24 11 11 12 12 5 5 25 25 6 6 26 26 13 13 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 10 10 10 10 9 9 9 9 13 13 13 13 13 13 13 13 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 5 6 5 6 7 11 7 11 8 12 8 12 9 14 9 14 10 15 10 15 10 19 10 19 13 23 13 23 9 20 9 20 13 24 13 24 8 21 8 21 16 25 16 25 7 22 7 22 16 26 16 26 6 22 6 22 5 21 5 21 12 17 12 17 11 17 11 17 18 28 18 28 15 27 15 27 14 27 14 27 29 30 29 -179.9933 0.0058 -0.0056 -180.0065 -0.0051 179.9899 180.0071 0.002 0.0025 -179.9897 179.9904 -0.0018 0.0039 179.9996 180.0048 0.0005 -0.0015 -180.0015 -180.0024 -0.0024 0.0 -179.9986 -179.9948 0.0066 0.0037 180.0195 179.9984 0.0142 0.0022 -179.9942 179.9941 -0.0023 -0.0042 179.9824 -179.9961 -0.0095 0.0008 179.9982 -179.9948 0.0027 0.0012 -179.9982 179.9967 -0.0027 -0.0036 179.9913 179.9964 -0.0087 0.0026 -179.9921 180.0026 0.0079 0.0044 -179.9904 180.0029 0.0081 -0.0038 -180.0013 179.9925 -0.0049 -0.0094 -179.9921 -180.0254 -0.0081 0.0097 179.9932 -179.9768 0.0067 0.0728 -179.9057 -179.9099 0.1116 -0.0011 179.9975 -180.0016 -0.0031 -0.0009 -179.9994 179.9938 -0.0048 180.0046 -0.0007 -0.0174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1925999999999 AuxInfo=1/0/N:18,17,16,14,15,9,10,8,7,12,11,13,5,6,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:30C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s4;s5s8;s6s7;s3;s4;s11s12;s5;s6;s14s15;s13;s17;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.443808 0.000000 1.421808 2.482569 0.000000 1.422809 2.483379 2.461878 0.000000 2.482585 1.422652 3.779850 2.868137 0.000000 2.482133 1.422342 2.867257 3.780345 2.463751 0.000000 2.473100 2.841703 1.454113 3.780526 4.264321 2.449063 0.000000 2.473944 2.842140 3.780478 1.454556 2.449343 4.264447 4.946270 0.000000 2.841436 2.473772 4.263196 2.449614 1.453885 3.781579 5.128374 1.354604 0.000000 2.840923 2.473365 2.449250 4.263682 3.781416 1.453523 1.354877 5.128543 4.946306 0.000000 2.439848 3.760998 1.402839 2.820863 4.922428 4.270050 2.497687 4.275069 5.095037 3.731484 0.000000 2.439692 3.760557 2.820886 1.401545 4.269635 4.921816 4.274657 2.497237 3.730676 5.094794 2.433595 0.000000 2.813218 4.257026 2.434606 2.434873 5.119065 5.118514 3.778130 3.779316 4.884483 4.883852 1.402165 1.403940 0.000000 3.760567 2.439145 4.921709 4.271800 1.403736 2.820787 5.094673 3.733579 2.500275 4.273975 6.172897 5.673241 6.486978 0.000000 3.760709 2.439288 4.271517 4.922663 2.820746 1.404335 3.733949 5.095007 4.274293 2.500416 5.674251 6.172709 6.487060 2.429388 0.000000 4.248796 2.804989 5.111394 5.112173 2.429176 2.429200 4.878263 4.878519 3.773915 3.773443 6.479026 6.478514 7.062014 1.397153 1.396565 0.000000 4.289104 5.732900 3.788689 3.776186 6.557563 6.564246 4.997985 4.979997 6.194650 6.209410 2.500381 2.483107 1.475980 7.938604 7.944575 8.537879 0.000000 5.158762 6.577426 4.429611 4.824550 7.506447 7.258443 5.431418 6.070344 7.243329 6.717352 3.068903 3.612646 2.478682 8.857703 8.652023 9.355492 1.332831 0.000000 3.443954 3.931153 2.181904 4.639403 5.353805 3.447722 1.089821 5.904886 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0.23485 0.51926 0.25104 0.51706 0.25838 0.51948 0.25770 0.51874 0.25087 -0.0542 -0.0343 0.0189 0.0669 -89.0125 -89.9543 -110.4817 -0.1626 0.7550 -1.2347 7.4704 6.5285 -13.9989 -0.1626 0.7550 -1.2347 -21.2448 -3.4741 -0.8095 -11.6821 -1.1797 -2.0250 2.0010 -0.4423 -0.1094 -9.1677 -4059.8416 -1354.4803 -150.3467 1.3139 4.7784 -6.3315 -1.5846 -3.2458 -10.6086 -922.2665 -840.3684 -308.6596 -42.2353 2.8962 4.1364 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 0 216.1925999999999 AuxInfo=1/0/N:18,17,16,14,15,9,10,8,7,12,11,13,5,6,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:30C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s4;s5s8;s6s7;s3;s4;s11s12;s5;s6;s14s15;s13;s17;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.435009 0.000000 1.444271 2.497851 0.000000 1.441853 2.494881 2.491622 0.000000 2.493202 1.443235 3.816393 2.884522 0.000000 2.493392 1.443171 2.887648 3.813638 2.498317 0.000000 2.486379 2.859666 1.450002 3.805935 4.302873 2.468321 0.000000 2.485243 2.858869 3.806467 1.448449 2.467590 4.302011 4.971428 0.000000 2.856075 2.486588 4.300236 2.467181 1.447881 3.810496 5.161468 1.383526 0.000000 2.856162 2.487013 2.468662 4.297918 3.811237 1.448995 1.382581 5.160730 4.973240 0.000000 2.470651 3.784091 1.415431 2.849263 4.963834 4.302993 2.506853 4.297474 5.136851 3.766911 0.000000 2.465385 3.780502 2.840129 1.417913 4.302263 4.958728 4.289863 2.510613 3.770258 5.129307 2.442328 0.000000 2.870461 4.305469 2.475129 2.481077 5.181957 5.180257 3.811590 3.815995 4.948258 4.943791 1.421123 1.419953 0.000000 3.783193 2.469902 4.967748 4.305805 1.421428 2.854300 5.141481 3.773173 2.512289 4.302979 6.227132 5.723390 6.565685 0.000000 3.782364 2.468992 4.307929 4.963867 2.853799 1.420423 3.772861 5.139955 4.301372 2.512828 5.723165 6.221991 6.563380 2.452278 0.000000 4.278260 2.843251 5.160885 5.157534 2.460858 2.461221 4.929507 4.928413 3.798925 3.800729 6.539328 6.536761 7.148720 1.411183 1.412302 0.000000 4.348627 5.783544 3.846092 3.811400 6.614279 6.635982 5.056415 4.999482 6.245579 6.290199 2.549562 2.490164 1.479052 8.012967 8.029569 8.626698 0.000000 5.314452 6.729754 4.499706 5.018967 7.711067 7.384530 5.454037 6.289339 7.482530 6.794144 3.086204 3.785052 2.548776 9.074977 8.803355 9.551430 1.361477 0.000000 3.472991 3.956099 2.194258 4.681069 5.399327 3.465030 1.096513 5.942946 6.227594 2.155936 2.731920 4.919471 4.148800 6.213525 4.665758 5.910316 5.169697 5.287734 0.000000 3.471643 3.955224 4.680854 2.193648 3.464251 5.398388 5.942700 1.096438 2.156736 6.226659 4.927298 2.738000 4.153973 4.665990 6.211993 5.909160 5.092260 6.441672 6.862190 0.000000 3.952456 3.472445 5.396664 3.464196 2.192309 4.685854 6.227846 2.156788 1.096473 5.945383 6.208780 4.664134 5.927762 2.736759 4.931688 4.141818 7.154202 8.432539 7.302934 2.493201 0.000000 3.952482 3.472541 3.465509 5.394284 4.686269 2.192782 2.155857 6.226953 5.945020 1.096421 4.659691 6.201046 5.922872 4.932769 2.737193 4.143407 7.208305 7.585951 2.492188 7.301877 6.865388 0.000000 3.457811 4.660167 2.165697 3.945279 5.933039 4.930265 2.722784 5.393414 6.204862 4.099611 1.096037 3.439443 2.184622 7.129207 6.334059 7.295501 2.788884 2.804941 2.487840 6.008753 7.284590 4.808426 0.000000 3.457970 4.664192 3.937869 2.173553 4.939397 5.934640 5.387609 2.736659 4.113980 6.201569 3.435935 1.097750 2.176468 6.344802 7.132094 7.302515 2.678787 4.039799 6.000583 2.505108 4.824847 7.280784 4.346092 0.000000 4.667238 3.462619 5.942714 4.944796 2.178362 3.950614 6.212414 4.119756 2.742304 5.399302 7.136917 6.347073 7.331417 1.096326 3.444556 2.178564 8.738543 9.871770 7.291873 4.829860 2.508847 6.012594 8.086225 6.825926 0.000000 4.666895 3.462042 4.947292 5.939286 3.950117 2.177849 4.119835 6.211051 5.397705 2.743333 6.346065 7.131477 7.328836 3.443995 1.096335 2.178967 8.766652 9.426829 4.830026 7.290472 6.011343 2.509923 6.813507 8.088175 4.347424 0.000000 5.373695 3.938686 6.229427 6.226269 3.449998 3.449953 5.901128 5.900494 4.682657 4.683990 7.618041 7.615860 8.244154 2.173551 2.174310 1.095435 9.722114 10.641565 6.831619 6.831005 4.841160 4.842205 8.347176 8.355101 2.504482 2.504281 0.000000 4.886230 6.294045 4.656492 4.043408 6.926522 7.304016 5.967421 4.992046 6.331527 7.125135 3.487845 2.626016 2.181407 8.346943 8.656074 9.108418 1.100174 2.111357 6.182888 4.844411 7.127529 8.096266 3.864543 2.340495 8.964276 9.470873 10.197064 0.000000 6.356060 7.781349 5.590193 5.945537 8.709612 8.472346 6.542034 7.135249 8.386667 7.886862 4.178467 4.629231 3.527801 10.091269 9.890009 10.613147 2.141431 1.094782 6.335088 7.164290 9.291463 8.666628 3.868258 4.680445 10.853518 10.521162 11.705612 2.436806 0.000000 5.301089 6.649098 4.239499 5.303685 7.779735 7.096894 4.938271 6.678396 7.754515 6.316349 2.866607 4.258028 2.867124 9.079812 8.512037 9.396572 2.161081 1.096243 4.580799 6.991531 8.767584 6.995761 2.216791 4.740342 9.958090 9.026501 10.468653 3.110841 1.861008 0.000000 0.9674330 0.3038098 0.2312034 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7995 LenP2D= 27089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.23D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -691.964573805613 -692.064323349079 -0.099749543467 -692.184491872811 -0.120168523732 -692.179453940918 0.005037931893 -692.187909165416 -0.008455224498 -692.188406934764 -0.000497769348 -692.188449397046 -0.000042462282 -692.188451992369 -0.000002595323 -692.188531553190 -0.000079560821 -692.188531698084 -0.000000144894 -692.188531745934 -0.000000047850 -692.188531932212 -0.000000186278 -692.188531935383 -0.000000003171 -692.188531935594 -0.000000000211 -692.188531935593 0.000000000001 -692.188531935585 0.000000000008 -692.188531936 16 6.893130326611e+02 -3.901819784048e+03 1.372712985465e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.13334322e-02 -1.34807263e-02 7.42272120e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 6 6 6 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 -0.015948542 0.000559008 -0.000725133 0.015282762 -0.001023536 0.000763339 -0.006201310 0.014310050 -0.000739694 -0.008248597 -0.013857064 -0.000854153 0.006899922 -0.013680530 -0.000083918 0.007933903 0.013035788 0.000629404 0.024021360 -0.005149213 0.000989445 0.024443500 0.002717162 0.000885540 -0.024340915 0.004923188 -0.000772831 -0.024508061 -0.002306962 -0.000977588 0.001064722 0.004396460 -0.002053126 0.000688843 -0.002395398 0.002875666 0.011357062 -0.001617756 0.001583685 -0.005428780 -0.005829419 -0.000389366 -0.004389880 0.006560336 -0.000022019 -0.011695844 0.000390918 -0.000443041 -0.015189620 -0.011732008 0.010796938 0.019518298 0.012736234 -0.009374428 0.001867798 0.004317799 0.000169744 0.001366939 -0.004514498 -0.000066851 -0.001867582 -0.004236654 -0.000162509 -0.001415824 0.004387281 0.000036254 0.002613868 0.003549238 0.001116683 0.002424421 -0.004583708 0.000102176 -0.002105282 -0.004645981 -0.000197921 -0.001676436 0.004819479 0.000060525 -0.004073490 0.000230318 -0.000139125 0.005126204 -0.003636745 -0.000272057 0.010701958 -0.003587806 0.003638576 -0.008221397 0.005864017 -0.006374212 0.024508061 0.008148641 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -692.198404178202 -692.198539941064 -0.000135762862 -692.198540123012 -0.000000181947 -692.198579194624 -0.000039071612 -692.198577505573 0.000001689051 -692.198579678386 -0.000002172813 -692.198579636897 0.000000041489 -692.198579695687 -0.000000058790 -692.198579697023 -0.000000001336 -692.198579697060 -0.000000000037 -692.198579697079 -0.000000000019 -692.198579697070 0.000000000009 -692.198579697 12 6.885511805352e+02 -3.879134817620e+03 1.361756263564e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 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 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0.77881 -0.04802 -0.05001 0.21930 1.17434 0.81377 0.75394 0.43629 0.92890 0.91531 0.76845 -0.19104 -0.29236 0.20854 1.17433 0.81377 0.75308 0.44423 0.92896 0.91553 0.76975 -0.14917 -0.32924 0.20593 1.17434 0.81381 0.75510 0.43806 0.92657 0.91479 0.76920 -0.16698 -0.30688 0.20743 1.17434 0.81381 0.75500 0.43973 0.92713 0.91411 0.76944 -0.13732 -0.33742 0.20748 1.17437 0.81397 0.74957 0.57079 0.93621 0.92019 0.75825 0.18223 0.13670 0.25191 1.17437 0.81397 0.74976 0.57019 0.93234 0.92425 0.75807 0.17227 0.14227 0.25143 1.17437 0.81397 0.74977 0.56932 0.93580 0.92069 0.75734 0.19279 0.11661 0.25114 1.17437 0.81397 0.74987 0.56887 0.93242 0.92409 0.75728 0.18210 0.12734 0.25111 1.17433 0.81384 0.74389 0.62456 0.92171 0.93385 0.76622 0.20000 0.23241 0.25037 1.17435 0.81386 0.74574 0.62214 0.92308 0.93100 0.76248 0.22396 0.22712 0.26267 1.17437 0.81392 0.75687 0.42188 0.91238 0.92399 0.76642 -0.11538 -0.41464 0.20717 1.17437 0.81400 0.75069 0.56658 0.91813 0.93562 0.75943 0.09177 0.19919 0.25440 1.17437 0.81400 0.75067 0.56683 0.91676 0.93703 0.75932 0.08627 0.20513 0.25453 1.17440 0.81413 0.75323 0.53458 0.94151 0.91479 0.75296 0.14883 -0.03889 0.24650 1.17444 0.81404 0.76117 0.48003 0.90627 0.94488 0.74644 0.02130 0.12234 0.25199 1.17442 0.81422 0.75142 0.60738 0.93778 0.93209 0.74236 0.18298 0.15495 0.27814 0.51581 0.24625 0.51573 0.24616 0.51552 0.24792 0.51553 0.24797 0.51648 0.24595 0.51539 0.24406 0.51581 0.24287 0.51581 0.24286 0.51620 0.25717 0.51718 0.26481 0.51271 0.27111 0.51471 0.27260 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 30 C C C 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 0.005347 0.017023 0.483848 0.472833 0.474567 0.473700 -0.494191 -0.488909 -0.481821 -0.481423 -0.661179 -0.686398 0.553009 -0.464191 -0.464912 -0.242045 -0.222903 -0.575728 0.237947 0.238106 0.236562 0.236491 0.237570 0.240555 0.241318 0.241328 0.226630 0.218011 0.216174 0.212685 0.00000 -1.06028742e-01 -2.27201078e-02 1.22773514e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2695 -0.0577 0.0031 0.2756 -89.1653 -88.1025 -113.0491 -0.3116 -0.1439 -0.4761 7.6070 8.6698 -16.2768 -0.3116 -0.1439 -0.4761 -22.4771 -1.8554 6.0685 -4.5945 -2.2485 1.6529 -6.7137 -0.9549 1.5623 0.0014 -4168.7119 -1377.0866 -129.2292 -21.4812 9.8804 -13.9646 8.3808 17.3758 16.0092 -912.0080 -914.2468 -316.3022 0.1825 3.9581 -5.3787 0 -692.1985797 3.309E-9 2.451E-5 5.6555993,6.4458139,-12.1014132,-0.2316372,-0.1069952,-0.3539974 C01 [X(C18H12)] -0.1060287 -0.0227201 0.0012277 @ 0.000024413 0.000008224 0.000003840 -0.000014267 -0.000004244 -0.000003266 -0.000085984 0.000000178 0.000010438 -0.000025092 -0.000002028 0.000004481 0.000002618 0.000006662 0.000001283 0.000045132 0.000015078 0.000001140 0.000059811 -0.000006639 -0.000002560 0.000010221 -0.000004912 -0.000006682 -0.000018623 -0.000008294 -0.000000736 -0.000044182 -0.000000118 0.000000538 0.000096428 0.000003378 0.000011939 0.000013757 -0.000018952 -0.000022886 -0.000077185 0.000015507 0.000031995 0.000000418 -0.000006398 -0.000000268 -0.000025447 -0.000000260 0.000000709 -0.000007092 0.000026272 -0.000000041 0.000081268 -0.000020481 -0.000041085 -0.000031085 0.000008260 -0.000008453 0.000007274 -0.000001346 -0.000000387 0.000001529 -0.000000478 0.000001268 -0.000009263 0.000004775 -0.000000004 0.000002369 0.000003109 0.000001527 0.000044330 -0.000004768 -0.000022658 -0.000007835 -0.000005808 -0.000004082 -0.000005637 0.000004084 -0.000000359 0.000003411 0.000012008 0.000000707 -0.000002541 0.000007772 0.000000791 -0.000003675 -0.000021220 0.000028762 0.000011590 -0.000021037 -0.000002487 -0.000046662 0.000011675 0.000016535 216.1925999999999 AuxInfo=1/0/N:18,17,16,14,15,9,10,8,7,12,11,13,5,6,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:30C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s4;s5s8;s6s7;s3;s4;s11s12;s5;s6;s14s15;s13;s17;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000187502 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C18H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.1925999999999 0 1 AuxInfo=1/0/N:18,17,16,14,15,9,10,8,7,12,11,13,5,6,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:30C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s4;s5s8;s6s7;s3;s4;s11s12;s5;s6;s14s15;s13;s17;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18280.inp" -scrdir="/scratch/" chk=000187502-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 000187502 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 12 12 12 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 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000087 0.000024 0.004722 0.001119 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.378781e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1136.6288315163 204 480 204 60 60 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 30 30 30 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 0 216.1925999999999 AuxInfo=1/0/N:18,17,16,14,15,9,10,8,7,12,11,13,5,6,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:30C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s4;s5s8;s6s7;s3;s4;s11s12;s5;s6;s14s15;s13;s17;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.435008 0.000000 1.444272 2.497850 0.000000 1.441853 2.494880 2.491622 0.000000 2.493201 1.443234 3.816392 2.884521 0.000000 2.493391 1.443171 2.887647 3.813637 2.498317 0.000000 2.486380 2.859666 1.450002 3.805935 4.302873 2.468321 0.000000 2.485242 2.858868 3.806467 1.448449 2.467590 4.302011 4.971428 0.000000 2.856074 2.486588 4.300236 2.467181 1.447881 3.810496 5.161468 1.383526 0.000000 2.856162 2.487014 2.468662 4.297918 3.811236 1.448995 1.382580 5.160729 4.973240 0.000000 2.470650 3.784091 1.415431 2.849263 4.963833 4.302993 2.506854 4.297473 5.136850 3.766911 0.000000 2.465385 3.780502 2.840129 1.417914 4.302263 4.958728 4.289864 2.510613 3.770258 5.129307 2.442327 0.000000 2.870462 4.305469 2.475129 2.481078 5.181957 5.180257 3.811590 3.815995 4.948259 4.943791 1.421122 1.419953 0.000000 3.783192 2.469902 4.967748 4.305804 1.421428 2.854300 5.141481 3.773173 2.512289 4.302980 6.227131 5.723390 6.565686 0.000000 3.782364 2.468992 4.307928 4.963867 2.853798 1.420423 3.772860 5.139954 4.301372 2.512829 5.723165 6.221991 6.563381 2.452278 0.000000 4.278260 2.843251 5.160884 5.157533 2.460858 2.461221 4.929507 4.928413 3.798925 3.800728 6.539327 6.536761 7.148720 1.411183 1.412301 0.000000 4.348627 5.783543 3.846092 3.811400 6.614278 6.635981 5.056415 4.999481 6.245578 6.290198 2.549561 2.490163 1.479051 8.012966 8.029568 8.626698 0.000000 5.314453 6.729753 4.499706 5.018967 7.711066 7.384529 5.454038 6.289339 7.482530 6.794144 3.086204 3.785052 2.548776 9.074977 8.803356 9.551430 1.361478 0.000000 3.472992 3.956100 2.194258 4.681069 5.399327 3.465030 1.096513 5.942946 6.227594 2.155936 2.731920 4.919471 4.148800 6.213525 4.665758 5.910316 5.169696 5.287734 0.000000 3.471643 3.955224 4.680854 2.193648 3.464251 5.398388 5.942700 1.096438 2.156736 6.226659 4.927298 2.738000 4.153973 4.665990 6.211993 5.909161 5.092260 6.441672 6.862191 0.000000 3.952456 3.472444 5.396664 3.464196 2.192309 4.685854 6.227847 2.156789 1.096473 5.945382 6.208779 4.664135 5.927763 2.736758 4.931687 4.141818 7.154202 8.432539 7.302934 2.493202 0.000000 3.952481 3.472541 3.465508 5.394283 4.686268 2.192782 2.155856 6.226953 5.945020 1.096420 4.659690 6.201046 5.922872 4.932769 2.737193 4.143407 7.208304 7.585951 2.492188 7.301877 6.865387 0.000000 3.457812 4.660167 2.165698 3.945279 5.933039 4.930265 2.722785 5.393414 6.204861 4.099611 1.096038 3.439442 2.184622 7.129208 6.334060 7.295501 2.788883 2.804941 2.487841 6.008753 7.284591 4.808426 0.000000 3.457970 4.664192 3.937870 2.173554 4.939397 5.934640 5.387610 2.736659 4.113980 6.201570 3.435935 1.097750 2.176469 6.344802 7.132095 7.302515 2.678787 4.039799 6.000584 2.505108 4.824848 7.280784 4.346093 0.000000 4.667238 3.462619 5.942715 4.944797 2.178363 3.950615 6.212415 4.119756 2.742305 5.399302 7.136917 6.347074 7.331418 1.096327 3.444556 2.178565 8.738544 9.871771 7.291873 4.829860 2.508847 6.012594 8.086226 6.825926 0.000000 4.666895 3.462042 4.947292 5.939285 3.950116 2.177849 4.119835 6.211051 5.397705 2.743333 6.346065 7.131477 7.328836 3.443995 1.096334 2.178967 8.766651 9.426830 4.830026 7.290472 6.011343 2.509924 6.813508 8.088175 4.347424 0.000000 5.373695 3.938687 6.229427 6.226269 3.449999 3.449953 5.901128 5.900494 4.682658 4.683990 7.618041 7.615860 8.244155 2.173552 2.174310 1.095436 9.722114 10.641566 6.831620 6.831005 4.841160 4.842205 8.347177 8.355102 2.504483 2.504281 0.000000 4.886230 6.294044 4.656492 4.043408 6.926522 7.304015 5.967421 4.992045 6.331526 7.125135 3.487845 2.626016 2.181407 8.346943 8.656074 9.108418 1.100174 2.111358 6.182889 4.844411 7.127529 8.096265 3.864542 2.340494 8.964276 9.470873 10.197064 0.000000 6.356060 7.781349 5.590194 5.945537 8.709611 8.472345 6.542034 7.135248 8.386667 7.886862 4.178467 4.629231 3.527801 10.091269 9.890009 10.613147 2.141431 1.094781 6.335089 7.164289 9.291463 8.666627 3.868257 4.680445 10.853518 10.521162 11.705612 2.436806 0.000000 5.301089 6.649098 4.239499 5.303686 7.779735 7.096893 4.938272 6.678396 7.754515 6.316349 2.866608 4.258028 2.867124 9.079812 8.512037 9.396571 2.161082 1.096243 4.580799 6.991531 8.767584 6.995760 2.216791 4.740343 9.958091 9.026501 10.468653 3.110841 1.861009 0.000000 C18H12 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 0 216.1925999999999 AuxInfo=1/0/N:18,17,16,14,15,9,10,8,7,12,11,13,5,6,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:30C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s4;s5s8;s6s7;s3;s4;s11s12;s5;s6;s14s15;s13;s17;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9674331 0.3038098 0.2312034 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= 8778 NPrTT= 45564 LenC2= 7995 LenP2D= 27089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.23D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -691.993335327165 -692.068830160234 -0.075494833069 -692.194142100164 -0.125311939930 -692.184880504757 0.009261595407 -692.197885713003 -0.013005208245 -692.198467345924 -0.000581632921 -692.198515717423 -0.000048371500 -692.198519643833 -0.000003926409 -692.198588426422 -0.000068782590 -692.198588545354 -0.000000118932 -692.198588578971 -0.000000033616 -692.198588716252 -0.000000137281 -692.198588722741 -0.000000006489 -692.198588723423 -0.000000000683 -692.198588723519 -0.000000000095 -692.198588723539 -0.000000000020 -692.198588724 16 6.885511502900e+02 -3.879134849739e+03 1.361756279209e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 402653184 MDV= 183882438 LenX= 183882438 LenY= 183840381 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940951. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.29D-15 1.08D-09 XBig12= 1.76D+03 3.21D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.29D-15 1.08D-09 XBig12= 4.14D+02 5.66D+00. 90 vectors produced by pass 2 Test12= 9.29D-15 1.08D-09 XBig12= 3.00D+00 2.12D-01. 90 vectors produced by pass 3 Test12= 9.29D-15 1.08D-09 XBig12= 1.16D-03 3.74D-03. 74 vectors produced by pass 4 Test12= 9.29D-15 1.08D-09 XBig12= 9.46D-08 3.88D-05. 14 vectors produced by pass 5 Test12= 9.29D-15 1.08D-09 XBig12= 1.17D-11 3.15D-07. 2 vectors produced by pass 6 Test12= 9.29D-15 1.08D-09 XBig12= 4.23D-15 8.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 450 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 378.111 6.848 214.250 -0.005 -0.011 72.690 907.099 19.812 498.132 0.011 -0.033 110.540 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1950S 2017-10-12T05:40:29.000+02:00 -9.92030 -9.92025 -9.91984 -9.91967 -9.91959 -9.91847 -9.91816 -9.91147 -9.91056 -9.91042 -9.91016 -9.91006 -9.90994 -9.90889 -9.90884 -9.90835 -9.90772 -9.89839 -0.81478 -0.77875 -0.75661 -0.73802 -0.69818 -0.69721 -0.67929 -0.65365 -0.64457 -0.57982 -0.56970 -0.56661 -0.55298 -0.52315 -0.48037 -0.47131 -0.46546 -0.45616 -0.44146 -0.42479 -0.40843 -0.39490 -0.38960 -0.37950 -0.37107 -0.36972 -0.35777 -0.35211 -0.34856 -0.33839 -0.33098 -0.32250 -0.31203 -0.30769 -0.29220 -0.28771 -0.28176 -0.25037 -0.24166 -0.23163 -0.19906 -0.18309 -0.08728 -0.07360 -0.04213 -0.02473 -0.01840 0.03760 0.05551 0.09308 0.09482 0.10070 0.10300 0.10823 0.11441 0.11662 0.12787 0.13127 0.14254 0.15934 0.16436 0.16447 0.17123 0.18956 0.19192 0.20750 0.21105 0.22064 0.22618 0.22935 0.23412 0.24857 0.25382 0.26272 0.26681 0.27250 0.27383 0.28260 0.28313 0.29744 0.29873 0.30519 0.31406 0.32097 0.32539 0.33109 0.33265 0.34242 0.34350 0.35496 0.36071 0.36185 0.36686 0.36894 0.37227 0.37703 0.37974 0.38818 0.39005 0.39671 0.40321 0.40667 0.42411 0.42450 0.43298 0.44092 0.44856 0.45839 0.45891 0.47501 0.48130 0.48757 0.50091 0.50829 0.52341 0.52960 0.53725 0.54091 0.56360 0.58055 0.59777 0.61638 0.62407 0.62935 0.63857 0.65160 0.65507 0.67514 0.68408 0.68886 0.70934 0.73910 0.76967 0.78403 0.83314 0.84789 0.86705 0.87183 0.91136 0.93528 0.94788 0.96529 0.96786 0.97235 0.98794 1.00319 1.00875 1.01488 1.03111 1.04972 1.09089 1.12401 1.13066 1.14143 1.17142 1.19596 1.19771 1.20219 1.23258 1.23529 1.26844 1.27445 1.33896 1.38452 1.40239 1.41774 1.43904 1.46570 22.23921 22.45898 22.49488 22.51556 22.53643 22.59847 22.60914 22.62580 22.64818 22.68852 22.69215 22.71506 22.75295 22.76033 22.77446 22.78791 22.78924 22.82428 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 30 C C C 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 0.005367 0.017047 0.483828 0.472804 0.474552 0.473672 -0.494196 -0.488905 -0.481825 -0.481418 -0.661187 -0.686389 0.553043 -0.464186 -0.464898 -0.242047 -0.222910 -0.575734 0.237948 0.238107 0.236562 0.236492 0.237565 0.240555 0.241319 0.241325 0.226632 0.218014 0.216175 0.212689 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 16 17 18 C C C C C C C C C C C C C C C C C C 0.005367 0.017047 0.483828 0.472804 0.474552 0.473672 -0.256248 -0.250798 -0.245263 -0.244926 -0.423622 -0.445834 0.553043 -0.222867 -0.223573 -0.015415 -0.004896 -0.146870 0.00000 1.06208044e-01 2.18877537e-02 1.08637294e-04 3.78111045e+02 6.84778031e+00 2.14249764e+02 -4.71460426e-03 -1.06876942e-02 7.26902299e+01 -7.0091 -0.0009 -0.0002 0.0004 4.7746 10.6681 51.3157 94.2264 154.1109 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 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|A|A|A 51.3029 94.2237 154.1108 163.4423 179.0472 219.1104 249.3364 313.7761 323.5265 366.8018 397.9901 449.9652 471.5321 492.9949 498.4871 513.8559 514.2204 538.7511 552.9465 573.0204 578.1474 608.1875 694.9026 712.4542 741.8848 751.1799 759.2507 772.2285 808.9310 823.0770 837.5379 869.2456 899.5822 920.1026 928.2201 933.2109 934.1608 976.0143 976.8637 985.5907 989.8027 990.7477 1012.9662 1052.6762 1081.6112 1119.9317 1142.6110 1172.2169 1180.9916 1191.2350 1222.6678 1248.5915 1255.2646 1292.9828 1309.2970 1339.9373 1377.7414 1386.5427 1414.7241 1432.7240 1434.3706 1437.4251 1450.5885 1464.9563 1482.7592 1497.6675 1567.0770 1594.5054 1605.4854 1613.1119 1637.2203 1648.4724 3088.3240 3104.0399 3114.2269 3119.3784 3119.6490 3122.7398 3132.0141 3134.7754 3144.3303 3144.9004 3156.9506 3204.4027 3.9457 2.8040 4.1148 3.7395 3.0208 3.9111 3.4093 5.1837 3.5637 4.9642 3.3739 4.8172 5.8767 5.1010 3.0407 4.8606 3.2196 2.9494 6.7467 2.5197 4.7484 4.2318 3.6077 2.1017 1.8789 5.9363 5.0083 1.2967 4.9533 1.3421 2.0954 2.7735 1.4407 1.5212 1.8382 1.4785 3.3875 4.6869 1.3764 1.3926 7.4204 1.4214 1.1869 1.6787 1.8754 2.4856 1.4875 1.2627 1.3348 1.2461 1.7868 1.4538 1.8189 2.5997 1.4110 2.8895 2.0510 3.9977 2.2731 1.8690 4.1529 3.2406 3.1544 3.7160 4.5556 4.2967 4.4990 7.5889 6.5902 6.0424 6.6021 4.7763 1.0795 1.0723 1.0911 1.0860 1.0862 1.0860 1.0918 1.0908 1.0981 1.0979 1.0989 1.1139 0.0061 0.0147 0.0576 0.0589 0.0571 0.1106 0.1249 0.3007 0.2198 0.3935 0.3149 0.5747 0.7698 0.7304 0.4452 0.7562 0.5016 0.5044 1.2154 0.4875 0.9351 0.9223 1.0264 0.6285 0.6093 1.9736 1.7010 0.4556 1.9097 0.5357 0.8660 1.2347 0.6869 0.7588 0.9331 0.7586 1.7417 2.6306 0.7739 0.7970 4.2832 0.8220 0.7175 1.0960 1.2926 1.8368 1.1442 1.0223 1.0968 1.0419 1.5738 1.3354 1.6886 2.5607 1.4251 3.0566 2.2938 4.5283 2.6805 2.2603 5.0341 3.9449 3.9107 4.6986 5.9011 5.6782 6.5094 11.3679 10.0083 9.2638 10.4267 7.6473 6.0664 6.0874 6.2349 6.2264 6.2283 6.2393 6.3100 6.3152 6.3964 6.3977 6.4527 6.7392 0.2068 0.4975 0.0314 0.3823 2.6214 9.3994 0.0638 0.3695 0.9073 1.5603 0.0100 0.8955 0.4014 3.8952 0.1189 0.3959 1.2561 0.0126 1.6062 3.3454 0.6561 1.4576 0.1352 19.2511 36.5610 0.0200 0.0096 3.8540 4.7685 0.1337 11.0210 60.0229 0.0748 0.2898 7.0732 147.3604 2.6059 0.5000 5.0676 0.1121 1.7450 0.6650 30.2438 16.1743 0.9155 0.1983 3.9757 4.0952 7.0765 17.6733 1.5281 0.0473 4.2612 0.1551 1.8566 0.0774 3.2975 5.3994 7.7349 0.1050 3.3975 3.5165 10.8732 1.2912 1.8818 0.3670 0.5922 0.9672 2.4961 22.8567 1.4267 23.7722 22.4533 6.4294 14.3012 1.3341 3.3742 0.0876 13.4038 7.1682 68.7145 0.1236 45.5636 27.2934 6 6 6 6 6 6 6 6 6 6 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