Gaussian 09 GINC-KIMIK2029 CBGUSER 000248883 EM64L-G09RevD.01 26-Jan-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 224.1765999999999 0 1 AuxInfo=1/0/N:15,16,13,14,9,10,11,12,17,18,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,18.2/rA:32N2N2N2N2C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;s3;s1;s2;s1;s2;s5;s6;s7;s8;s9s11;s10s12;s5;s6;s3s7;s4s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13275.inp" -scrdir="/scratch/" chk=000248883.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 000248883 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 16 17 18 5 7 6 8 4 17 18 9 15 10 16 11 17 12 18 13 19 14 20 13 21 14 22 23 24 25 26 27 28 29 30 31 32 1.3588 1.3689 1.3589 1.3688 1.3445 1.3001 1.3002 1.4149 1.4931 1.4148 1.4931 1.4038 1.4851 1.4039 1.4851 1.3923 1.0864 1.3924 1.0864 1.4003 1.0902 1.4002 1.0903 1.0906 1.0906 1.1032 1.099 1.099 1.1032 1.099 1.099 1.1042 1.1043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 4 3 1 1 9 2 2 10 1 1 11 2 2 12 5 5 13 6 6 14 7 7 13 8 8 14 9 9 11 10 10 12 5 5 5 25 25 26 6 6 6 28 28 29 3 3 7 4 4 8 1 2 3 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 7 8 17 18 9 15 15 10 16 16 11 17 17 12 18 18 13 19 19 14 20 20 13 21 21 14 22 22 11 23 23 12 24 24 25 26 27 26 27 27 28 29 30 29 30 30 7 31 31 8 32 32 118.457 118.4575 123.5345 123.5303 121.955 117.1085 120.9365 121.9545 117.0991 120.9463 122.527 113.9584 123.5139 122.5264 113.9707 123.5022 118.8665 120.143 120.9905 118.8676 120.1515 120.9809 118.4038 120.3775 121.2185 118.4035 120.369 121.2273 119.7904 120.3423 119.8673 119.7902 120.3313 119.8785 111.914 111.3323 111.3297 107.0766 107.0756 107.8735 111.9138 111.328 111.3342 107.0732 107.0797 107.8729 118.7168 126.408 114.8734 118.727 126.3987 114.8727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 5 5 8 8 6 6 17 4 4 3 3 1 1 15 15 1 1 1 9 9 9 2 2 16 16 2 2 2 10 10 10 1 1 17 17 1 1 11 11 2 2 18 18 2 2 12 12 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 1 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 5 5 7 7 6 6 8 8 4 17 17 18 18 9 9 9 9 15 15 15 15 15 15 10 10 10 10 16 16 16 16 16 16 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 9 15 11 17 10 16 12 18 18 7 31 8 32 13 19 13 19 25 26 27 25 26 27 14 20 14 20 28 29 30 28 29 30 13 21 13 21 3 31 3 31 14 22 14 22 4 32 4 32 11 23 11 23 12 24 12 24 9 23 9 23 10 24 10 24 -0.1826 179.8693 0.1919 179.8987 -0.1791 179.8767 0.1882 179.8909 101.2838 170.7009 -9.813 170.6897 -9.8116 0.0755 -179.8966 -179.9784 0.0495 -0.0909 119.7046 -119.8833 179.9604 -60.2441 60.168 0.0747 -179.8975 -179.9832 0.0446 -0.2083 119.5797 -120.0089 179.8469 -60.3651 60.0463 -0.0917 -179.9524 -179.7703 0.369 167.7512 -11.793 -12.5454 167.9104 -0.0905 -179.951 -179.7646 0.3749 167.6999 -11.8553 -12.6007 167.844 0.0283 -179.9768 -179.9998 -0.0049 0.0266 -179.9807 179.9985 -0.0087 -0.0205 179.9846 179.839 -0.156 -0.019 179.9882 179.8402 -0.1526 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 7376 LenP2D= 23716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.33D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00715 0.00857 0.00963 0.01401 0.01488 0.01492 0.01684 0.01703 0.01990 0.01992 0.02036 0.02048 0.02053 0.02063 0.02065 0.02079 0.02131 0.02141 0.02154 0.02163 0.02250 0.03132 0.03585 0.04918 0.07211 0.07284 0.07385 0.07408 0.14016 0.15653 0.15972 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16013 0.16151 0.16186 0.19278 0.21807 0.21999 0.22069 0.22266 0.23524 0.23813 0.24676 0.24899 0.24916 0.25001 0.25001 0.25005 0.27162 0.31827 0.33109 0.33216 0.33236 0.33330 0.33332 0.33782 0.33788 0.33790 0.33988 0.34078 0.34745 0.34772 0.34783 0.34903 0.35233 0.35468 0.35939 0.40769 0.40820 0.43298 0.43736 0.44239 0.44405 0.46108 0.47138 0.50134 0.50833 0.51875 0.52130 0.57807 0.67155 0.68007 RFO step: Lambda=-1.22768426D-07. 1 2 3 0.00259471 0.00000400 0.00000000 0.00000256 0.00000014 0.00000014 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 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 2.58370 2.60047 2.58373 2.60040 2.57554 2.48671 2.48664 2.68678 2.86345 2.68685 2.86338 2.68406 2.78084 2.68408 2.78104 2.67128 2.06962 2.67124 2.06966 2.66235 2.06640 2.66227 2.06642 2.06986 2.06987 2.08015 2.08993 2.09021 2.08015 2.09021 2.08993 2.08256 2.08256 2.07034 2.07013 2.12198 2.12301 2.12341 2.04085 2.11892 2.12343 2.04119 2.11856 2.14312 1.99999 2.14008 2.14328 2.00060 2.13930 2.08366 2.09060 2.10893 2.08381 2.09038 2.10900 2.06399 2.08311 2.13608 2.06405 2.08296 2.13617 2.08184 2.09991 2.10144 2.08166 2.09989 2.10164 1.91254 1.94246 1.94182 1.89786 1.89665 1.87119 1.91288 1.94201 1.94176 1.89659 1.89795 1.87134 2.11268 2.14484 2.02567 2.11193 2.14525 2.02601 -0.00255 3.13875 -0.00123 3.13784 -0.00216 3.13989 -0.00160 3.13883 1.88530 3.03446 -0.10765 3.03492 -0.10683 0.00264 -3.13911 -3.13864 0.00279 0.01576 2.11549 -2.08205 -3.12613 -1.02640 1.05924 0.00248 -3.13981 -3.13959 0.00130 -0.01197 2.08611 -2.11158 3.13008 -1.05502 1.03047 0.00482 -3.13962 -3.13405 0.00469 3.10876 -0.03235 -0.03535 3.10673 0.00492 -3.13867 -3.13541 0.00418 3.10754 -0.03390 -0.03521 3.10653 0.00106 3.14157 -3.14037 0.00014 0.00095 3.14105 -3.13993 0.00017 -0.00457 3.13810 3.13996 -0.00056 -0.00444 3.13865 3.13922 -0.00088 -0.00006 0.00002 -0.00006 0.00003 -0.00014 0.00003 0.00003 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00003 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00003 0.00003 0.00037 0.00004 0.00004 0.00006 0.00008 0.00006 0.00008 0.00005 -0.00010 0.00005 -0.00011 0.00007 0.00008 0.00007 0.00008 0.00013 0.00000 0.00012 0.00000 0.00001 0.00001 0.00000 0.00005 0.00006 0.00001 0.00006 0.00005 0.00001 0.00001 -0.00005 -0.00003 -0.00051 -0.00052 0.00004 0.00002 -0.00007 0.00004 0.00000 -0.00004 0.00006 0.00004 -0.00010 0.00004 0.00002 -0.00006 0.00003 -0.00005 0.00002 0.00002 -0.00003 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00008 0.00003 0.00005 -0.00006 0.00003 0.00003 -0.00016 -0.00001 -0.00009 0.00022 0.00014 -0.00009 -0.00018 -0.00006 0.00002 0.00015 0.00019 -0.00010 0.00019 -0.00016 -0.00003 0.00021 -0.00017 -0.00004 -0.00009 -0.00002 -0.00002 0.00017 -0.00001 0.00007 -0.00004 0.00009 0.00284 -0.00004 0.00014 0.00020 0.00003 0.00009 0.00008 0.00002 0.00001 0.00082 0.00098 0.00081 0.00088 0.00104 0.00087 0.00000 0.00002 -0.00009 -0.00006 -0.00063 -0.00061 -0.00076 -0.00056 -0.00053 -0.00069 0.00013 0.00018 -0.00007 -0.00003 -0.00047 -0.00064 -0.00028 -0.00045 0.00010 0.00014 -0.00004 0.00000 -0.00057 -0.00042 -0.00044 -0.00029 0.00003 0.00006 0.00004 0.00007 0.00006 0.00011 0.00004 0.00008 -0.00013 -0.00016 -0.00018 -0.00021 -0.00011 -0.00015 -0.00015 -0.00020 -0.00014 0.00004 -0.00013 0.00007 -0.00006 0.00001 0.00002 0.00006 0.00005 0.00005 0.00004 -0.00007 -0.00006 -0.00007 -0.00007 -0.00013 -0.00005 -0.00012 -0.00005 -0.00003 0.00000 -0.00003 0.00001 -0.00002 -0.00002 -0.00003 -0.00007 -0.00002 -0.00003 -0.00002 -0.00006 0.00001 0.00001 -0.00004 -0.00003 -0.00002 -0.00006 0.00006 0.00003 -0.00009 0.00005 -0.00001 -0.00005 -0.00003 0.00001 0.00002 -0.00005 -0.00001 0.00006 -0.00002 -0.00005 0.00007 -0.00003 -0.00004 0.00006 0.00006 0.00000 -0.00005 0.00006 0.00003 -0.00008 -0.00003 0.00007 -0.00004 -0.00001 0.00007 -0.00005 0.00011 -0.00001 -0.00015 0.00012 -0.00010 0.00004 0.00007 -0.00010 -0.00003 -0.00006 0.00009 0.00003 -0.00013 0.00000 0.00013 -0.00011 0.00001 0.00010 -0.00007 -0.00008 0.00002 -0.00006 0.00004 0.00019 -0.00001 -0.00019 0.00134 -0.00055 -0.00012 0.00035 -0.00029 0.00009 0.00007 0.00010 0.00007 0.00225 0.00246 0.00240 0.00224 0.00245 0.00239 -0.00003 -0.00004 -0.00018 -0.00019 -0.00180 -0.00189 -0.00194 -0.00166 -0.00175 -0.00179 0.00000 -0.00001 0.00009 0.00008 0.00015 -0.00026 0.00006 -0.00034 -0.00003 -0.00003 0.00016 0.00016 -0.00021 0.00039 -0.00038 0.00022 -0.00006 0.00003 -0.00004 0.00006 -0.00001 0.00003 0.00000 0.00004 0.00002 -0.00008 0.00003 -0.00007 0.00004 0.00000 0.00004 0.00000 -0.00018 0.00007 -0.00016 0.00009 0.00031 0.00005 0.00006 0.00012 0.00013 0.00011 0.00013 -0.00001 -0.00016 -0.00002 -0.00019 -0.00006 0.00003 -0.00006 0.00002 0.00010 0.00001 0.00009 0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00003 -0.00002 0.00003 -0.00001 0.00002 0.00002 -0.00009 -0.00006 -0.00053 -0.00058 0.00010 0.00006 -0.00016 0.00009 -0.00001 -0.00008 0.00003 0.00005 -0.00008 0.00000 0.00001 0.00000 0.00001 -0.00011 0.00009 -0.00001 -0.00007 0.00008 0.00005 -0.00003 -0.00002 0.00005 0.00001 -0.00006 -0.00010 0.00010 0.00001 -0.00007 0.00009 -0.00002 -0.00005 -0.00002 -0.00024 0.00034 0.00004 -0.00004 -0.00011 -0.00016 -0.00002 0.00009 0.00028 -0.00007 0.00006 -0.00016 0.00010 0.00010 -0.00016 0.00006 -0.00016 -0.00010 0.00000 0.00011 0.00004 0.00026 -0.00006 -0.00010 0.00418 -0.00059 0.00003 0.00055 -0.00025 0.00018 0.00014 0.00012 0.00008 0.00306 0.00344 0.00320 0.00312 0.00349 0.00326 -0.00003 -0.00002 -0.00027 -0.00025 -0.00243 -0.00250 -0.00270 -0.00221 -0.00228 -0.00248 0.00013 0.00017 0.00002 0.00006 -0.00032 -0.00090 -0.00021 -0.00079 0.00007 0.00011 0.00012 0.00016 -0.00078 -0.00003 -0.00082 -0.00007 -0.00003 0.00009 0.00000 0.00012 0.00005 0.00014 0.00004 0.00012 -0.00011 -0.00024 -0.00015 -0.00028 -0.00007 -0.00016 -0.00011 -0.00020 2.58352 2.60054 2.58357 2.60049 2.57585 2.48676 2.48670 2.68690 2.86358 2.68696 2.86351 2.68405 2.78068 2.68406 2.78085 2.67122 2.06965 2.67118 2.06968 2.66245 2.06641 2.66236 2.06643 2.06985 2.06987 2.08012 2.08992 2.09024 2.08013 2.09025 2.08992 2.08258 2.08258 2.07024 2.07007 2.12146 2.12244 2.12352 2.04091 2.11876 2.12353 2.04118 2.11848 2.14315 2.00003 2.14000 2.14327 2.00061 2.13930 2.08367 2.09049 2.10902 2.08379 2.09031 2.10908 2.06404 2.08308 2.13606 2.06410 2.08297 2.13611 2.08174 2.10000 2.10144 2.08159 2.09998 2.10162 1.91249 1.94244 1.94158 1.89819 1.89669 1.87114 1.91277 1.94185 1.94174 1.89667 1.89823 1.87127 2.11274 2.14468 2.02576 2.11203 2.14509 2.02606 -0.00271 3.13864 -0.00123 3.13795 -0.00213 3.14015 -0.00165 3.13873 1.88948 3.03387 -0.10762 3.03547 -0.10708 0.00282 -3.13897 -3.13853 0.00288 0.01882 2.11892 -2.07885 -3.12301 -1.02291 1.06250 0.00245 -3.13983 -3.13986 0.00105 -0.01440 2.08361 -2.11428 3.12787 -1.05730 1.02799 0.00495 -3.13945 -3.13403 0.00475 3.10844 -0.03324 -0.03556 3.10594 0.00499 -3.13856 -3.13530 0.00434 3.10677 -0.03393 -0.03603 3.10646 0.00103 -3.14152 -3.14037 0.00027 0.00100 3.14119 -3.13990 0.00029 -0.00468 3.13786 3.13981 -0.00083 -0.00451 3.13849 3.13911 -0.00108 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000018 0.009432 0.002595 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.440022e-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 2 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 16 17 18 5 7 6 8 4 17 18 9 15 10 16 11 17 12 18 13 19 14 20 13 21 14 22 23 24 25 26 27 28 29 30 31 32 1.3672 1.3761 1.3673 1.3761 1.3629 1.3159 1.3159 1.4218 1.5153 1.4218 1.5152 1.4203 1.4716 1.4204 1.4717 1.4136 1.0952 1.4136 1.0952 1.4089 1.0935 1.4088 1.0935 1.0953 1.0953 1.1008 1.1059 1.1061 1.1008 1.1061 1.1059 1.102 1.102 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 4 3 1 1 9 2 2 10 1 1 11 2 2 12 5 5 13 6 6 14 7 7 13 8 8 14 9 9 11 10 10 12 5 5 5 25 25 26 6 6 6 28 28 29 3 3 7 4 4 8 1 2 3 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 7 8 17 18 9 15 15 10 16 16 11 17 17 12 18 18 13 19 19 14 20 20 13 21 21 14 22 22 11 23 23 12 24 24 25 26 27 26 27 27 28 29 30 29 30 30 7 31 31 8 32 32 118.6215 118.61 121.5808 121.6398 121.6627 116.932 121.4054 121.6637 116.9517 121.3846 122.7915 114.5908 122.6175 122.8007 114.6262 122.5731 119.3847 119.7825 120.8328 119.3932 119.7701 120.8367 118.258 119.3533 122.3885 118.2616 119.345 122.3933 119.2808 120.3157 120.4034 119.2702 120.3146 120.4151 109.5806 111.295 111.2579 108.7392 108.6701 107.2112 109.6001 111.2689 111.2545 108.6665 108.7443 107.2198 121.0475 122.8904 116.0621 121.0047 122.9137 116.0815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 7 7 5 5 8 8 6 6 17 4 4 3 3 1 1 15 15 1 1 1 9 9 9 2 2 16 16 2 2 2 10 10 10 1 1 17 17 1 1 11 11 2 2 18 18 2 2 12 12 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 1 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 5 5 7 7 6 6 8 8 4 17 17 18 18 9 9 9 9 15 15 15 15 15 15 10 10 10 10 16 16 16 16 16 16 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 9 15 11 17 10 16 12 18 18 7 31 8 32 13 19 13 19 25 26 27 25 26 27 14 20 14 20 28 29 30 28 29 30 13 21 13 21 3 31 3 31 14 22 14 22 4 32 4 32 11 23 11 23 12 24 12 24 9 23 9 23 10 24 10 -0.146 179.8369 -0.0707 179.7849 -0.124 179.9024 -0.0914 179.8418 108.0198 173.862 -6.1677 173.8883 -6.1209 0.1513 -179.8578 -179.8309 0.16 0.9029 121.2085 -119.2928 -179.1142 -58.8086 60.6901 0.1424 -179.898 -179.8852 0.0745 -0.6857 119.5252 -120.9848 179.3406 -60.4484 59.0416 0.276 -179.887 -179.5681 0.2688 178.1189 -1.8533 -2.0252 178.0026 0.282 -179.8325 -179.646 0.2396 178.0491 -1.9422 -2.0176 177.9911 0.0606 -180.001 -179.9302 0.0081 0.0544 179.969 -179.9048 0.0098 -0.2619 179.7998 179.9064 -0.0318 -0.2543 179.8313 179.8639 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 224.1765999999999 AuxInfo=1/0/N:15,16,13,14,9,10,11,12,17,18,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,18.2/rA:32N2N2N2N2C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;s3;s1;s2;s1;s2;s5;s6;s7;s8;s9s11;s10s12;s5;s6;s3s7;s4s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.780795 0.000000 3.571902 4.722607 0.000000 4.722593 3.571925 1.344478 0.000000 1.358780 9.065548 4.725642 5.958458 0.000000 9.065742 1.358922 5.958584 4.725776 10.366192 0.000000 1.368880 6.931391 2.398197 3.664860 2.343651 8.211781 0.000000 6.931577 1.368755 3.664918 2.398332 8.211777 2.343672 5.978556 0.000000 2.425578 9.606828 5.046801 6.365256 1.414943 10.910879 2.759918 8.683338 0.000000 9.607080 2.425569 6.365285 5.046878 10.910946 1.414799 8.683402 2.759925 11.402685 0.000000 2.431245 7.553284 2.896058 4.213969 2.771175 8.816495 1.403790 6.534807 2.415889 9.218203 0.000000 7.553689 2.431267 4.214022 2.896211 8.816721 2.771200 6.535025 1.403945 9.218357 2.415898 6.989036 0.000000 2.807011 8.915710 4.287596 5.611820 2.417137 10.193709 2.408662 7.926063 1.392263 10.615881 1.400316 8.384945 0.000000 8.915999 2.807022 5.611747 4.287602 10.193822 2.417144 7.926161 2.408686 10.615921 1.392401 8.384830 1.400191 9.778998 0.000000 2.434066 10.076674 5.999103 7.149417 1.493123 11.366648 3.695641 9.308489 2.530551 11.963214 4.263931 9.958929 3.794615 11.305389 0.000000 10.076643 2.434081 7.149442 5.999132 11.366409 1.493142 9.308276 3.695567 11.962902 2.530566 9.958477 4.263971 11.305033 3.794742 12.288857 0.000000 2.393817 5.550657 1.300146 2.330097 3.656859 6.804154 1.485094 4.587929 4.241950 7.265122 2.545247 5.171053 3.801573 6.544410 4.821069 7.925609 0.000000 5.550753 2.393873 2.330069 1.300168 6.804048 3.657019 4.587779 1.485085 7.264917 4.241963 5.170629 2.545236 6.544129 3.801480 7.925739 4.821141 3.246888 0.000000 3.399756 10.673864 6.121141 7.444208 2.173966 11.983328 3.845944 9.760083 1.086391 12.481824 3.408267 10.291003 2.162462 11.688874 2.749338 13.020973 5.326865 8.336737 0.000000 10.674119 3.399830 7.444210 6.121183 11.983399 2.173924 9.760141 3.845952 12.481817 1.086388 10.290833 3.408191 11.688817 2.162484 13.021304 2.749555 8.336934 5.326887 13.561284 0.000000 3.410315 7.133425 2.630022 3.835327 3.860982 8.347454 2.169604 6.063574 3.412128 8.672218 1.090249 6.424251 2.175340 7.797018 5.353368 9.535588 2.791026 4.786706 4.323463 9.728535 0.000000 7.133783 3.410269 3.835184 2.630016 8.347642 3.861018 6.063754 2.169666 8.672336 3.412229 6.424232 1.090264 7.797109 2.175333 9.535992 5.353415 4.787137 2.790800 9.728678 4.323477 5.825836 0.000000 3.897595 9.543206 4.980342 6.268341 3.413387 10.796605 3.401908 8.531374 2.159130 11.172827 2.161319 8.925832 1.090587 10.300803 4.685446 11.925717 4.698956 7.191774 2.502587 12.233103 2.508536 8.298133 0.000000 9.543735 3.897602 6.268410 4.980496 10.796978 3.413293 8.531727 3.402024 11.173143 2.159134 8.926003 2.161323 10.301091 1.090582 11.926325 4.685467 7.192312 4.698950 12.233447 2.502384 8.298331 2.508746 10.777608 0.000000 2.530867 9.738319 5.994441 7.015239 2.162412 10.996533 3.898632 9.042594 3.454508 11.621060 4.769986 9.726833 4.579501 11.027821 1.103209 11.864442 4.737945 7.716993 3.821344 12.657040 5.830107 9.372387 5.558071 11.672153 0.000000 3.169974 10.894005 6.684858 7.825855 2.152029 12.158901 4.348983 10.050373 2.855495 12.670102 4.783105 10.592250 4.160976 11.933074 1.099043 13.140620 5.508298 8.703333 2.814461 13.719486 5.856502 10.086245 4.939556 12.483130 1.771173 0.000000 3.171003 10.590755 6.620752 7.806579 2.151996 11.908955 4.348618 9.905697 2.854954 12.595394 4.782521 10.653610 4.160407 12.006893 1.099042 12.753121 5.509556 8.481706 2.814032 13.661031 5.855120 10.288301 4.938983 12.681288 1.771160 1.776861 0.000000 9.737646 2.530769 7.015104 5.994236 10.995719 2.162426 9.041948 3.898411 11.620397 3.454460 9.726209 4.769922 11.027302 4.579524 11.863686 1.103209 7.716304 4.737909 12.656369 3.821525 9.371997 5.830007 11.671556 5.558020 11.427313 12.768297 12.249941 0.000000 10.892888 3.169227 7.824915 6.684172 12.157480 2.151998 10.049048 4.348314 12.668495 2.856310 10.590581 4.783053 11.931414 4.161612 13.139459 1.099050 8.702270 5.507370 13.717819 2.816168 10.084619 5.856453 12.481149 4.940357 12.768026 13.998535 13.580818 1.771139 0.000000 10.592300 3.171819 7.807644 6.621651 11.910308 2.152062 9.906875 4.349228 12.596542 2.854297 10.654364 4.782750 12.007803 4.160173 12.754884 1.099033 8.482908 5.510665 13.662173 2.812906 10.288918 5.855402 12.681837 4.938352 12.252473 13.583851 13.252829 1.771199 1.776851 0.000000 2.528258 5.541608 2.148014 2.713621 3.883653 6.748644 2.191890 4.681633 4.766018 7.234139 3.477097 5.287641 4.594895 6.585829 4.773251 7.810634 1.104240 3.473211 5.819259 8.277617 3.857026 4.991193 5.574281 7.247538 4.443387 5.454167 5.523344 7.590367 8.683542 8.241910 0.000000 5.541626 2.528547 2.713424 2.147971 6.748370 3.884040 4.681198 2.191896 7.233550 4.766152 5.286659 3.477086 6.584985 4.594867 7.810735 4.773573 3.473010 1.104270 8.277014 5.819448 4.990033 3.856730 7.246335 5.574284 7.591473 8.684414 8.240480 4.443749 5.452966 5.525070 3.694292 0.000000 1.5190361 0.1164384 0.1126248 -9.94644 -9.94627 -9.94627 -9.94626 -9.94626 -9.92162 -9.92161 -9.91272 -9.91271 -9.91117 -9.91117 -9.88747 -9.88747 -0.95005 -0.87391 -0.87215 -0.79621 -0.73617 -0.73616 -0.72857 -0.71347 -0.65622 -0.63682 -0.62433 -0.58752 -0.55505 -0.55479 -0.55325 -0.49249 -0.47270 -0.46298 -0.46230 -0.44158 -0.43391 -0.41855 -0.41682 -0.39060 -0.39027 -0.38448 -0.38432 -0.36639 -0.35972 -0.35242 -0.35104 -0.33507 -0.33320 -0.32956 -0.32930 -0.32434 -0.30817 -0.26777 -0.26351 -0.24566 -0.24491 -0.20631 -0.20596 -0.20552 -0.20424 -0.09078 -0.08132 -0.05321 -0.05271 -0.01198 -0.00190 0.09316 0.09464 0.10240 0.10252 0.10430 0.10662 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5.621867 1.315909 2.338299 3.664743 6.873589 1.471560 4.611076 4.241967 7.295297 2.536954 5.143740 3.801333 6.534259 4.848412 8.037057 0.000000 5.621611 2.397305 2.338939 1.315871 6.874259 3.665081 4.611902 1.471661 7.297680 4.241922 5.146900 2.536515 6.537724 3.801106 8.036272 4.849271 3.287724 0.000000 3.416296 10.685287 6.174285 7.504973 2.183531 12.015087 3.867494 9.809425 1.095195 12.556997 3.435461 10.394082 2.187379 11.801042 2.776607 13.026347 5.335710 8.378602 0.000000 10.680723 3.416282 7.504346 6.173012 12.011495 2.183446 9.807681 3.867307 12.556734 1.095217 10.396320 3.435350 11.803512 2.187415 13.019680 2.775979 8.375955 5.335690 13.648289 0.000000 3.427924 6.974428 2.615688 3.894609 3.892464 8.263702 2.176183 6.073846 3.444454 8.772776 1.093491 6.680354 2.197961 8.060381 5.406477 9.331404 2.764457 4.698567 4.367239 9.852932 0.000000 6.967510 3.427919 3.891424 2.613193 8.256977 3.892392 6.069083 2.176113 8.767855 3.444339 6.677978 1.093504 8.057404 2.197982 9.322909 5.406393 4.693839 2.763498 9.847777 4.367250 6.238106 0.000000 3.929187 9.440072 5.020020 6.358639 3.445144 10.756979 3.430445 8.584893 2.181977 11.307763 2.178654 9.196119 1.095321 10.586541 4.739945 11.761871 4.707342 7.172628 2.527792 12.391871 2.549007 8.698517 0.000000 9.432701 3.929430 6.356433 5.018136 10.749858 3.445235 8.580545 3.430540 11.303305 2.181950 9.195021 2.178747 10.584848 1.095330 11.751977 4.739692 7.168200 4.707058 12.387163 2.527828 8.700393 2.549245 11.198397 0.000000 2.510095 9.904097 6.018448 6.981663 2.150745 11.111114 3.885373 9.037441 3.457717 11.548527 4.778146 9.500711 4.598545 10.796146 1.100766 12.133627 4.723069 7.805134 3.834487 12.575404 5.834545 8.979371 5.581291 11.320556 0.000000 3.206477 11.061533 6.741966 7.854357 2.176318 12.303505 4.393238 10.106720 2.881499 12.697974 4.839216 10.509608 4.212982 11.853929 1.105944 13.388755 5.549683 8.811021 2.827884 13.747498 5.917374 9.884819 4.988461 12.329686 1.793598 0.000000 3.194859 10.730495 6.719238 7.859258 2.175965 12.014644 4.382904 9.955124 2.893279 12.593252 4.835046 10.578558 4.218965 11.922177 1.106091 12.944535 5.535916 8.604081 2.851452 13.651732 5.912027 10.116958 4.998797 12.531754 1.792942 1.780581 0.000000 9.902095 2.510810 6.985360 6.019637 11.111887 2.150967 9.039806 3.886020 11.555678 3.457776 9.510736 4.778612 10.807771 4.598884 12.129466 1.100771 7.804465 4.724795 12.583808 3.834075 8.993983 5.835012 11.336700 5.581491 11.789356 13.052594 12.479616 0.000000 11.050001 3.196575 7.842395 6.730996 12.292661 2.176075 10.095321 4.385182 12.688232 2.891516 10.499586 4.837772 11.844630 4.219125 13.376930 1.106093 8.799553 5.537925 13.738227 2.846728 9.875711 5.915643 12.321321 4.998155 13.046179 14.234641 13.819027 1.792907 0.000000 10.748488 3.204942 7.873794 6.730083 12.034631 2.175780 9.973297 4.390558 12.615482 2.882030 10.599212 4.835627 11.944658 4.211736 12.963055 1.105943 8.619914 5.548929 13.675104 2.830533 10.137969 5.912923 12.555536 4.987634 12.502918 13.849302 13.393624 1.793658 1.780681 0.000000 2.542105 5.627807 2.126291 2.641016 3.908748 6.804546 2.192025 4.633898 4.788536 7.168444 3.490597 5.080174 4.620177 6.404337 4.812909 7.970002 1.102042 3.484615 5.851230 8.217414 3.847472 4.641426 5.607141 7.001686 4.439201 5.540333 5.534453 7.784266 8.818747 8.423792 0.000000 5.629881 2.543296 2.642461 2.126490 6.807817 3.909940 4.636484 2.192341 7.173346 4.789280 5.084934 3.490492 6.409892 4.620528 7.971940 4.814887 3.486058 1.102042 8.222802 5.852044 4.647212 3.846654 7.008146 5.607381 7.791344 8.830051 8.409686 4.442288 5.525841 5.552397 3.762489 0.000000 1.4752253 0.1135370 0.1132565 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= 194 194 194 194 194 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 7369 LenP2D= 23658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.34D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 194 194 194 194 194 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -759.574903898778 -759.620088687155 -0.045184788377 -759.670186434634 -0.050097747479 -759.532959012828 0.137227421806 -759.815746201194 -0.282787188366 -759.822767604145 -0.007021402952 -759.825516771545 -0.002749167399 -759.825986313916 -0.000469542371 -759.826006858261 -0.000020544345 -759.825982221717 0.000024636544 -759.825981514320 0.000000707397 -759.825982532802 -0.000001018482 -759.825982544989 -0.000000012187 -759.825982618075 -0.000000073086 -759.825982624916 -0.000000006841 -759.825982624990 -0.000000000075 -759.825982625017 -0.000000000027 -759.825982625021 -0.000000000005 -759.825982625 18 7.566348693108e+02 -3.949939138837e+03 1.342146254507e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.94219512e-03 3.72006287e-02 4.17297127e-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 30 31 32 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000961301 0.003507844 -0.003332431 0.000709605 -0.004074672 -0.002711799 -0.004056088 -0.000032602 0.006403146 0.004253451 0.001165975 0.006125994 -0.001751895 0.000737554 -0.000639795 0.001809379 -0.000949905 -0.000616846 -0.011094577 0.006873808 -0.010235725 0.010763584 -0.008475811 -0.009138485 0.005611085 0.002019919 -0.006609383 -0.005832747 -0.003151212 -0.005891865 -0.005527373 -0.004040502 0.008408380 0.005935577 0.005442283 0.007323601 -0.002257331 -0.005939519 0.011807710 0.002554975 0.007992915 0.010414460 0.004482445 0.005482168 -0.012379790 -0.004890961 -0.007557506 -0.010972906 0.023649815 -0.002872937 -0.003155553 -0.023736607 0.002297873 -0.002765172 0.005683300 -0.001174482 -0.000138324 -0.005687582 0.001149366 -0.000138614 -0.002659123 0.000441864 0.000518889 0.002668137 -0.000369704 0.000494722 0.001063505 -0.001596352 0.002794493 -0.000948692 0.002072302 0.002504850 -0.002811526 -0.000829928 0.002841591 0.004740532 0.001119555 0.001903716 0.003582062 -0.003742700 -0.000714959 0.002921222 0.001326963 0.002540360 -0.004670525 -0.000793116 0.002223585 -0.003623204 0.003565316 -0.001232651 -0.003995642 -0.000175186 0.002289202 0.004076501 0.000580429 0.002079599 0.023736607 0.005880983 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -759.831803682598 -759.831861069350 -0.000057386752 -759.831852482813 0.000008586537 -759.831862251899 -0.000009769086 -759.831862402826 -0.000000150927 -759.831862444197 -0.000000041371 -759.831862444750 -0.000000000553 -759.831862444916 -0.000000000166 -759.831862444875 0.000000000041 -759.831862445 9 7.561037397429e+02 -3.935226387201e+03 1.335097623027e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.046272 -14.046205 -13.998787 -13.998776 -9.950440 -9.950432 -9.950357 -9.950342 -9.947343 -9.947296 -9.926537 -9.926521 -9.917733 -9.917714 -9.915642 -9.915604 -9.891394 -9.891391 -0.939879 -0.870458 -0.868623 -0.790736 -0.732969 -0.732967 -0.726588 -0.710298 -0.653175 -0.635292 -0.621314 -0.588612 -0.554896 -0.554782 -0.548924 -0.491803 -0.468915 -0.461995 -0.459873 -0.440905 -0.431152 -0.417966 -0.415694 -0.387953 -0.387822 -0.382294 -0.381717 -0.365013 -0.362625 -0.352987 -0.351516 -0.335882 -0.335673 -0.328660 -0.328221 -0.321904 -0.312835 -0.268002 -0.263123 -0.249157 -0.243015 -0.208123 -0.207566 -0.206618 -0.201561 -0.099703 -0.083480 -0.056552 -0.056259 -0.014246 -0.001199 0.088427 0.092146 0.099121 0.100558 0.102497 0.103479 0.107199 0.120411 0.126342 0.130662 0.136011 0.145596 0.149507 0.153944 0.165387 0.168206 0.174850 0.177766 0.190402 0.190420 0.203792 0.209041 0.218827 0.220156 0.231199 0.232503 0.248883 0.251171 0.252234 0.252524 0.269468 0.271349 0.283865 0.290413 0.299202 0.299952 0.312508 0.322647 0.331777 0.334374 0.345466 0.346504 0.351484 0.351909 0.356947 0.357308 0.358056 0.360185 0.365082 0.377176 0.384117 0.386628 0.390139 0.395205 0.405604 0.407516 0.415764 0.425712 0.437836 0.446011 0.452366 0.453891 0.458041 0.482514 0.512053 0.512618 0.532468 0.541118 0.547564 0.576377 0.576403 0.588658 0.590515 0.592217 0.612897 0.614297 0.620611 0.643086 0.644524 0.662982 0.675682 0.682242 0.686320 0.712130 0.716453 0.755879 0.795312 0.830640 0.843470 0.873721 0.883271 0.912730 0.917509 0.919091 0.919957 0.953489 0.954549 0.968598 0.972892 1.016630 1.020617 1.033310 1.040344 1.063805 1.063860 1.113464 1.116833 1.156971 1.163009 1.192928 1.199899 1.244284 1.245734 1.274601 1.281038 1.360134 1.389113 1.433427 1.444149 1.451373 1.537108 22.304208 22.321943 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0.83970 0.84227 0.17903 0.13389 0.10351 1.17438 0.81411 0.75437 0.52627 0.93420 0.86518 0.81534 0.17546 0.08903 0.15181 1.17437 0.81407 0.75476 0.53606 0.93236 0.83608 0.84967 0.07833 0.14300 0.17424 1.17437 0.81407 0.75475 0.53613 0.93551 0.86618 0.81644 0.08193 0.12030 0.19319 1.17444 0.81414 0.75973 0.50658 0.91426 0.84081 0.84265 -0.03766 0.19052 0.16627 1.17444 0.81414 0.75971 0.50662 0.91571 0.87831 0.80374 -0.04297 0.17323 0.18896 1.17419 0.81431 0.72546 0.72159 0.91251 0.92044 0.90240 0.20173 0.21810 0.19239 1.17419 0.81431 0.72546 0.72163 0.91035 0.91656 0.90845 0.19901 0.21576 0.19748 1.17443 0.81406 0.77211 0.52718 0.87459 0.86672 0.83776 0.06602 0.21703 0.18121 1.17443 0.81406 0.77210 0.52720 0.87407 0.89618 0.80877 0.05978 0.21791 0.18643 0.51422 0.24809 0.51421 0.24813 0.51036 0.21588 0.51035 0.21577 0.51496 0.24714 0.51496 0.24712 0.50701 0.23884 0.50706 0.26478 0.50692 0.26436 0.50701 0.23884 0.50692 0.26437 0.50706 0.26479 0.50703 0.22740 0.50702 0.22736 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 31 32 N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.067283 -0.067022 -0.052867 -0.052924 0.153417 0.153563 0.119840 0.119442 -0.300212 -0.300164 -0.292941 -0.292871 -0.171751 -0.171883 -0.783127 -0.783200 -0.331112 -0.330945 0.237688 0.237659 0.273760 0.273882 0.237895 0.237921 0.254152 0.228165 0.228717 0.254149 0.228710 0.228149 0.265573 0.265617 0.00000 4.23512508e-03 1.59492579e-02 1.61723060e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0108 0.0405 0.4111 0.4132 -66.9712 -100.9648 -105.8810 -13.0812 0.4650 -0.2078 24.3011 -9.6925 -14.6087 -13.0812 0.4650 -0.2078 -0.6393 1.1493 -41.1684 -4.6231 -1.8097 -10.8059 4.1595 -3.3538 2.7596 -24.4067 -9442.8248 -700.3890 -594.6724 181.0760 47.9354 496.6398 4.0999 61.0780 -10.8311 -1929.1747 -2000.7557 -187.0853 -5.1146 13.2884 144.1957 0 -759.8318624 9.56E-9 3.925E-5 18.0672865,-7.2061094,-10.861177,-9.7255239,0.3457176,-0.1544904 C01 [X(C14H14N4)] 0.0042351 0.0159493 0.1617231 @ 0.000074579 -0.000022406 -0.000032628 -0.000084513 -0.000001320 -0.000021613 -0.000147508 0.000090480 -0.000012885 0.000149766 -0.000079232 0.000022974 -0.000099959 -0.000006161 -0.000010887 0.000086382 -0.000004682 0.000010787 -0.000038504 0.000025429 0.000072037 0.000065139 0.000018415 0.000046089 -0.000001193 -0.000015836 0.000050596 0.000010028 0.000044458 0.000018973 0.000001405 0.000008349 -0.000030754 -0.000003080 -0.000022023 -0.000028872 0.000032642 0.000003380 -0.000023197 -0.000034651 -0.000016743 -0.000011863 0.000040201 0.000053142 -0.000005511 -0.000026616 -0.000020434 -0.000042849 0.000074623 -0.000058490 -0.000044845 -0.000091151 0.000003130 0.000011326 -0.000005157 0.000007604 -0.000008920 0.000006514 -0.000006180 -0.000004376 -0.000001004 -0.000004671 -0.000006164 -0.000001996 0.000000227 0.000002448 -0.000005995 0.000002944 -0.000005101 0.000007217 -0.000007916 0.000004944 -0.000000736 -0.000000623 0.000012087 0.000001074 -0.000029076 0.000001349 -0.000021907 -0.000001409 -0.000002267 0.000005008 0.000014262 0.000000719 0.000011555 -0.000001258 0.000004040 -0.000003759 0.000010113 0.000025634 -0.000017344 0.000015208 0.000013975 0.000018942 0.000001320 -0.000005246 224.1765999999999 AuxInfo=1/0/N:15,16,13,14,9,10,11,12,17,18,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,18.2/rA:32N2N2N2N2C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;s3;s1;s2;s1;s2;s5;s6;s7;s8;s9s11;s10s12;s5;s6;s3s7;s4s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000248883 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H14N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1765999999999 0 1 AuxInfo=1/0/N:15,16,13,14,9,10,11,12,17,18,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,18.2/rA:32N2N2N2N2C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;s3;s1;s2;s1;s2;s5;s6;s7;s8;s9s11;s10s12;s5;s6;s3s7;s4s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13911.inp" -scrdir="/scratch/" chk=000248883-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000248883 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000131 0.000045 0.148958 0.030688 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.097745e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1084.1931721853 208 488 208 63 63 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 32 32 32 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 0 0 224.1765999999999 AuxInfo=1/0/N:15,16,13,14,9,10,11,12,17,18,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,18.2/rA:32N2N2N2N2C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;s3;s1;s2;s1;s2;s5;s6;s7;s8;s9s11;s10s12;s5;s6;s3s7;s4s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.883023 0.000000 3.615350 4.734763 0.000000 4.733486 3.615389 1.362917 0.000000 1.367235 9.151101 4.777522 5.988699 0.000000 9.149738 1.367253 5.989397 4.777049 10.442609 0.000000 1.376109 6.956638 2.427866 3.691182 2.359138 8.247939 0.000000 6.955054 1.376072 3.691351 2.427414 8.247286 2.358980 6.000039 0.000000 2.435485 9.614995 5.090482 6.415283 1.421783 10.938239 2.772742 8.722465 0.000000 9.610984 2.435545 6.414689 5.089235 10.935202 1.421820 8.720977 2.772539 11.466121 0.000000 2.455230 7.483630 2.916948 4.274101 2.800287 8.794556 1.420343 6.564129 2.435399 9.305682 0.000000 7.478722 2.455315 4.272409 2.915268 8.790186 2.800213 6.561348 1.420355 9.303469 2.435207 7.162446 0.000000 2.833890 8.854205 4.321036 5.678530 2.447855 10.177426 2.428379 7.965654 1.413582 10.712280 1.408856 8.567011 0.000000 8.848550 2.834125 5.676956 4.319380 10.172339 2.447971 7.962620 2.428397 10.709835 1.413557 8.567251 1.408813 9.972551 0.000000 2.458065 10.230270 6.070184 7.179473 1.515270 11.489012 3.729184 9.352944 2.561791 11.965289 4.315059 9.861127 3.848966 11.205366 0.000000 10.231068 2.458309 7.181287 6.070366 11.491549 1.515237 9.355458 3.729221 11.971084 2.561532 9.867528 4.314968 11.213010 3.848843 12.512096 0.000000 2.396775 5.621867 1.315909 2.338298 3.664744 6.873588 1.471560 4.611075 4.241967 7.295296 2.536954 5.143739 3.801333 6.534259 4.848412 8.037057 0.000000 5.621610 2.397305 2.338939 1.315871 6.874259 3.665080 4.611902 1.471661 7.297679 4.241922 5.146900 2.536515 6.537724 3.801106 8.036272 4.849271 3.287723 0.000000 3.416297 10.685287 6.174284 7.504973 2.183531 12.015086 3.867494 9.809425 1.095196 12.556997 3.435461 10.394083 2.187379 11.801042 2.776608 13.026347 5.335710 8.378601 0.000000 10.680722 3.416282 7.504347 6.173012 12.011496 2.183446 9.807681 3.867307 12.556734 1.095217 10.396320 3.435351 11.803513 2.187415 13.019679 2.775979 8.375955 5.335691 13.648289 0.000000 3.427923 6.974429 2.615687 3.894609 3.892464 8.263701 2.176183 6.073846 3.444454 8.772776 1.093492 6.680354 2.197961 8.060382 5.406476 9.331404 2.764457 4.698566 4.367239 9.852932 0.000000 6.967509 3.427919 3.891424 2.613193 8.256977 3.892392 6.069083 2.176113 8.767855 3.444338 6.677978 1.093503 8.057404 2.197982 9.322909 5.406393 4.693838 2.763497 9.847777 4.367250 6.238106 0.000000 3.929188 9.440072 5.020019 6.358638 3.445144 10.756978 3.430445 8.584893 2.181978 11.307762 2.178653 9.196118 1.095321 10.586541 4.739945 11.761871 4.707342 7.172628 2.527792 12.391871 2.549006 8.698516 0.000000 9.432701 3.929430 6.356433 5.018136 10.749859 3.445235 8.580545 3.430540 11.303304 2.181949 9.195021 2.178747 10.584849 1.095329 11.751977 4.739691 7.168200 4.707058 12.387163 2.527828 8.700394 2.549245 11.198396 0.000000 2.510095 9.904097 6.018448 6.981663 2.150745 11.111113 3.885373 9.037440 3.457717 11.548526 4.778146 9.500711 4.598545 10.796147 1.100766 12.133626 4.723069 7.805134 3.834487 12.575405 5.834545 8.979371 5.581291 11.320556 0.000000 3.206477 11.061533 6.741966 7.854357 2.176317 12.303505 4.393239 10.106720 2.881498 12.697974 4.839216 10.509608 4.212981 11.853930 1.105945 13.388755 5.549684 8.811021 2.827884 13.747499 5.917374 9.884819 4.988461 12.329686 1.793598 0.000000 3.194859 10.730495 6.719237 7.859257 2.175965 12.014643 4.382904 9.955123 2.893278 12.593252 4.835045 10.578558 4.218965 11.922177 1.106090 12.944534 5.535916 8.604080 2.851452 13.651732 5.912027 10.116958 4.998797 12.531754 1.792942 1.780581 0.000000 9.902095 2.510810 6.985360 6.019637 11.111887 2.150967 9.039806 3.886020 11.555677 3.457777 9.510736 4.778613 10.807771 4.598884 12.129465 1.100771 7.804465 4.724795 12.583808 3.834075 8.993982 5.835012 11.336699 5.581491 11.789356 13.052594 12.479616 0.000000 11.050001 3.196575 7.842396 6.730996 12.292661 2.176076 10.095321 4.385182 12.688232 2.891517 10.499586 4.837772 11.844630 4.219125 13.376930 1.106093 8.799553 5.537926 13.738227 2.846728 9.875711 5.915643 12.321321 4.998154 13.046179 14.234642 13.819027 1.792908 0.000000 10.748488 3.204942 7.873795 6.730083 12.034631 2.175781 9.973297 4.390558 12.615481 2.882031 10.599212 4.835627 11.944659 4.211736 12.963055 1.105944 8.619914 5.548930 13.675104 2.830533 10.137969 5.912923 12.555536 4.987634 12.502919 13.849302 13.393624 1.793659 1.780681 0.000000 2.542105 5.627807 2.126291 2.641015 3.908748 6.804545 2.192025 4.633897 4.788536 7.168444 3.490597 5.080173 4.620177 6.404337 4.812909 7.970001 1.102041 3.484615 5.851230 8.217414 3.847472 4.641425 5.607141 7.001686 4.439202 5.540334 5.534453 7.784266 8.818747 8.423792 0.000000 5.629881 2.543296 2.642461 2.126490 6.807817 3.909940 4.636484 2.192341 7.173345 4.789281 5.084934 3.490492 6.409891 4.620528 7.971939 4.814887 3.486057 1.102042 8.222802 5.852044 4.647212 3.846654 7.008145 5.607381 7.791344 8.830051 8.409686 4.442288 5.525842 5.552398 3.762488 0.000000 C14H14N4 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 0 0 224.1765999999999 AuxInfo=1/0/N:15,16,13,14,9,10,11,12,17,18,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,18.2/rA:32N2N2N2N2C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;s3;s1;s2;s1;s2;s5;s6;s7;s8;s9s11;s10s12;s5;s6;s3s7;s4s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4752253 0.1135371 0.1132565 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= 9316 NPrTT= 48006 LenC2= 7369 LenP2D= 23658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.34D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 194 194 194 194 194 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -759.593755755764 -759.627760961658 -0.034005205894 -759.659987469804 -0.032226508146 -759.582738967563 0.077248502242 -759.823536432828 -0.240797465266 -759.828498482741 -0.004962049913 -759.831248163758 -0.002749681017 -759.831764012883 -0.000515849125 -759.831790133044 -0.000026120161 -759.831862325933 -0.000072192889 -759.831861643230 0.000000682703 -759.831862668142 -0.000001024912 -759.831862660189 0.000000007953 -759.831862721914 -0.000000061725 -759.831862732559 -0.000000010645 -759.831862732723 -0.000000000164 -759.831862732719 0.000000000003 -759.831862732719 0.000000000000 -759.831862733 18 7.561037396548e+02 -3.935226402923e+03 1.335097628350e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811936. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.23D-15 1.01D-09 XBig12= 1.15D+03 2.26D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.23D-15 1.01D-09 XBig12= 1.42D+02 2.71D+00. 96 vectors produced by pass 2 Test12= 9.23D-15 1.01D-09 XBig12= 6.99D-01 6.91D-02. 96 vectors produced by pass 3 Test12= 9.23D-15 1.01D-09 XBig12= 3.57D-04 1.93D-03. 66 vectors produced by pass 4 Test12= 9.23D-15 1.01D-09 XBig12= 4.30D-08 1.40D-05. 10 vectors produced by pass 5 Test12= 9.23D-15 1.01D-09 XBig12= 6.77D-12 2.49D-07. 3 vectors produced by pass 6 Test12= 9.23D-15 1.01D-09 XBig12= 1.53D-15 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 463 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 415.821 7.625 134.230 0.112 0.144 123.977 699.147 15.545 259.173 0.182 0.318 236.319 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1565.300S 2018-01-26T18:14:10.000+01:00 -14.04627 -14.04620 -13.99879 -13.99878 -9.95044 -9.95043 -9.95036 -9.95035 -9.94734 -9.94729 -9.92654 -9.92652 -9.91773 -9.91772 -9.91565 -9.91561 -9.89139 -9.89139 -0.93988 -0.87046 -0.86862 -0.79074 -0.73297 -0.73297 -0.72659 -0.71030 -0.65317 -0.63529 -0.62131 -0.58861 -0.55490 -0.55478 -0.54892 -0.49180 -0.46891 -0.46200 -0.45987 -0.44090 -0.43115 -0.41797 -0.41569 -0.38795 -0.38782 -0.38229 -0.38172 -0.36501 -0.36262 -0.35299 -0.35152 -0.33588 -0.33567 -0.32866 -0.32822 -0.32191 -0.31284 -0.26800 -0.26312 -0.24916 -0.24301 -0.20812 -0.20757 -0.20662 -0.20156 -0.09970 -0.08348 -0.05655 -0.05626 -0.01425 -0.00120 0.08843 0.09215 0.09911 0.10054 0.10250 0.10347 0.10720 0.12041 0.12634 0.13067 0.13601 0.14560 0.14950 0.15394 0.16539 0.16822 0.17485 0.17777 0.19040 0.19041 0.20379 0.20904 0.21883 0.22015 0.23121 0.23249 0.24889 0.25117 0.25223 0.25252 0.26947 0.27134 0.28383 0.29038 0.29920 0.29995 0.31250 0.32264 0.33177 0.33436 0.34547 0.34650 0.35144 0.35190 0.35693 0.35730 0.35804 0.36020 0.36509 0.37712 0.38411 0.38659 0.39014 0.39520 0.40561 0.40751 0.41577 0.42572 0.43786 0.44601 0.45238 0.45389 0.45805 0.48253 0.51205 0.51260 0.53247 0.54112 0.54758 0.57640 0.57641 0.58866 0.59052 0.59222 0.61291 0.61431 0.62064 0.64309 0.64453 0.66298 0.67565 0.68226 0.68634 0.71213 0.71648 0.75589 0.79531 0.83064 0.84347 0.87371 0.88327 0.91273 0.91750 0.91909 0.91996 0.95348 0.95454 0.96859 0.97287 1.01659 1.02059 1.03332 1.04034 1.06380 1.06386 1.11345 1.11682 1.15697 1.16301 1.19293 1.19988 1.24427 1.24573 1.27460 1.28103 1.36013 1.38913 1.43343 1.44416 1.45138 1.53711 22.30421 22.32194 22.47355 22.47372 22.52233 22.52277 22.60883 22.61237 22.62781 22.63241 22.64509 22.64795 22.73506 22.73589 31.42514 31.52066 31.54442 31.55683 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 31 32 N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.067200 -0.067024 -0.052877 -0.052948 0.153377 0.153414 0.119816 0.119506 -0.300189 -0.300132 -0.292888 -0.292789 -0.171801 -0.171881 -0.783173 -0.783141 -0.331126 -0.330924 0.237700 0.237672 0.273745 0.273855 0.237912 0.237908 0.254160 0.228163 0.228712 0.254140 0.228689 0.228144 0.265583 0.265596 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 N N N N C C C C C C C C C C C C C C -0.067200 -0.067024 -0.052877 -0.052948 0.153377 0.153414 0.119816 0.119506 -0.062490 -0.062460 -0.019143 -0.018934 0.066111 0.066028 -0.072139 -0.072168 -0.065543 -0.065328 0.00000 1.19543813e-03 1.61611124e-03 -1.62558135e-01 4.15820684e+02 7.62532613e+00 1.34230426e+02 1.11908573e-01 1.43824170e-01 1.23977451e+02 -66.3598 -9.0780 -3.3220 -0.0001 0.0003 0.0007 0.5883 11.2189 17.6426 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 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|A|A|A|A|A|A -66.1692 9.0567 17.4599 33.1779 40.1119 86.3633 102.2402 141.1220 170.8012 182.6752 194.4029 223.5503 260.0901 268.8372 330.3516 350.9830 417.7218 426.3327 442.7734 449.2368 473.3935 536.3570 536.6951 587.3922 592.5603 623.0608 651.5207 742.7897 742.9722 764.4907 787.4018 808.0372 809.8133 890.6874 916.5142 922.4031 922.5692 944.1198 946.7895 948.1008 955.0349 976.1780 996.7973 1000.5096 1000.5993 1027.7777 1047.7042 1047.8230 1083.0156 1083.6063 1166.7045 1167.4308 1237.3497 1237.6936 1253.5879 1260.6655 1298.2368 1324.2448 1328.4097 1338.2051 1377.7029 1388.4245 1390.9667 1409.5973 1446.1934 1448.0653 1462.9537 1465.5211 1469.7572 1470.4327 1560.6909 1567.6306 1574.3419 1575.7848 1584.6804 1589.5284 2984.0996 2984.1544 3062.0105 3062.2240 3066.6843 3067.2956 3116.7441 3117.0974 3134.6547 3134.7701 3154.3414 3154.5287 3172.9200 3173.1758 1.0175 1.0872 3.3584 5.1647 4.8646 4.5079 5.0792 5.7879 3.3995 3.0075 3.8649 4.5946 3.4872 3.2539 3.2660 4.1525 5.2531 3.7482 4.2598 4.0287 5.3651 5.1513 5.1660 3.5941 3.6105 6.4846 7.2138 2.2712 2.2180 4.4837 4.0711 1.6755 1.8071 4.0540 2.5295 1.3585 1.3722 3.1748 1.5794 1.5591 5.8298 2.8479 1.8318 1.3417 1.3403 2.8870 1.5863 1.5861 1.5127 1.5157 1.1090 1.1087 1.9312 1.9302 1.7020 2.1611 3.3158 4.5556 5.0126 2.6363 2.5972 1.2630 1.3493 2.5797 2.6534 2.4539 1.1192 1.2041 1.0480 1.0470 6.7314 6.2998 6.1372 5.4193 7.8499 6.8006 1.0382 1.0382 1.0973 1.0973 1.0895 1.0910 1.0982 1.0982 1.0876 1.0876 1.0943 1.0943 1.0986 1.0985 0.0026 0.0001 0.0006 0.0033 0.0046 0.0198 0.0313 0.0679 0.0584 0.0591 0.0861 0.1353 0.1390 0.1386 0.2100 0.3014 0.5401 0.4014 0.4920 0.4790 0.7084 0.8731 0.8767 0.7306 0.7469 1.4832 1.8041 0.7383 0.7214 1.5440 1.4872 0.6445 0.6983 1.8949 1.2519 0.6810 0.6881 1.6673 0.8342 0.8257 3.1329 1.5989 1.0724 0.7913 0.7906 1.7968 1.0259 1.0260 1.0454 1.0486 0.8894 0.8903 1.7420 1.7421 1.5758 2.0236 3.2926 4.7069 5.2116 2.7816 2.9045 1.4344 1.5381 3.0200 3.2697 3.0317 1.4113 1.5237 1.3338 1.3337 9.6603 9.1215 8.9622 7.9284 11.6144 10.1236 5.4468 5.4470 6.0614 6.0625 6.0367 6.0478 6.2854 6.2869 6.2962 6.2967 6.4149 6.4158 6.5163 6.5170 0.3577 0.3246 0.0581 2.1630 1.6557 0.4066 0.0026 0.0893 3.6457 0.7758 7.3675 2.7696 17.3642 16.0032 14.0937 0.1504 12.9584 0.0032 1.6487 0.1391 15.3990 1.1857 17.2530 0.0583 0.5227 0.8283 55.1491 20.5994 16.3919 2.6439 98.0316 38.0168 37.4390 4.2167 13.5733 0.3794 1.3983 6.2426 28.0212 41.5555 5.9346 5.6252 6.2604 0.9228 1.0987 3.2497 8.0420 8.0808 18.5186 2.8627 1.0185 0.6149 3.4589 1.7694 14.9075 1.0963 58.3963 0.0908 1.3558 1.8256 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