Gaussian 09 GINC-KIMIK2063 CBGUSER 000187286 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 268.2522999999998 0 1 AuxInfo=1/0/N:16,17,14,15,19,8,9,18,13,20,7,11,12,6,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:34SNN2N2N2C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s1;s2;;s6;s6;s1s7;s3;s4;s7s12;s8s11;s9s11;s2;s2;s10;s12s18;s5s7;s8;s9;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22796.inp" -scrdir="/scratch/" chk=000187286.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000187286 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 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R34 R35 R36 1 1 2 2 2 3 3 4 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 14 15 16 16 16 17 17 17 18 18 19 20 5 10 6 16 17 4 11 12 20 8 9 10 13 20 14 21 15 22 18 14 15 13 19 23 24 25 26 27 28 29 30 31 19 32 33 34 1.7394 1.7468 1.4132 1.4869 1.4869 1.2578 1.4297 1.4447 1.3071 1.4197 1.42 1.4159 1.3979 1.4706 1.3871 1.0879 1.3866 1.0879 1.3945 1.4121 1.4111 1.4022 1.4199 1.0909 1.0928 1.0934 1.1051 1.1018 1.1028 1.1018 1.1028 1.1052 1.391 1.0889 1.0925 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 A58 5 6 6 16 4 3 1 2 2 8 10 10 13 6 6 14 6 6 15 1 1 7 3 3 14 4 4 13 7 7 12 8 8 11 9 9 11 2 2 2 26 26 27 2 2 2 29 29 30 10 10 19 12 12 18 5 5 7 1 2 2 2 3 4 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 10 16 17 17 11 12 20 8 9 9 13 20 20 14 21 21 15 22 22 7 18 18 14 15 15 13 19 19 12 23 23 11 24 24 11 25 25 26 27 28 27 28 28 29 30 31 30 31 31 19 32 32 18 33 33 7 34 34 94.2071 117.7766 117.7685 112.3026 118.2467 117.1971 110.2545 120.556 120.5463 118.6285 120.1472 110.8405 129.0123 120.6036 120.3001 119.0908 120.5569 120.3057 119.1319 108.5865 129.5894 121.824 114.776 125.8609 119.3624 124.7756 114.0122 121.1694 118.1568 121.0288 120.8144 120.3788 120.1816 119.4395 120.4653 120.1005 119.4338 109.7783 113.4223 109.5966 108.5343 106.7742 108.5104 113.4216 109.597 109.7812 108.5155 108.527 106.7739 118.1174 121.1076 120.775 120.5845 118.967 120.4486 116.1113 122.1141 121.7746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 16 16 17 17 6 6 6 17 17 17 6 6 6 16 16 16 11 4 4 3 3 1 1 2 2 9 9 2 2 8 8 13 13 20 20 10 10 20 20 10 10 13 13 6 6 21 21 6 6 22 22 1 1 7 7 3 3 15 15 3 3 14 14 4 4 19 19 4 4 13 13 10 10 32 32 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 18 18 18 18 5 10 10 6 6 6 6 16 16 16 16 16 16 17 17 17 17 17 17 4 11 11 12 12 20 20 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 20 20 20 20 14 14 14 14 15 15 15 15 18 18 18 18 14 14 14 14 15 15 15 15 13 13 13 13 19 19 19 19 19 19 19 19 20 7 18 8 9 8 9 26 27 28 26 27 28 29 30 31 29 30 31 12 14 15 13 19 7 34 14 21 14 21 15 22 15 22 1 18 1 18 12 23 12 23 5 34 5 34 11 24 11 24 11 25 11 25 19 32 19 32 8 24 8 24 9 25 9 25 7 23 7 23 18 33 18 33 12 33 12 33 -0.0203 0.0196 179.9603 23.1634 -162.8782 162.8116 -23.23 -54.2272 67.3678 -171.2003 164.0332 -74.3718 47.0601 -67.4056 171.1562 54.1816 74.3374 -47.1009 -164.0755 179.3728 177.3895 -2.9293 -19.2389 163.1257 0.0153 179.9819 173.4016 -5.7293 -0.671 -179.8018 -173.3535 5.7897 0.7197 179.8629 -179.9334 0.1204 -0.0143 -179.9605 -0.2018 179.7311 179.8956 -0.1715 -0.0005 -179.9672 179.9094 -0.0573 0.4663 -179.6508 179.6075 -0.5096 -0.5641 179.6664 -179.7172 0.5133 -179.8039 0.1001 0.1299 -179.966 179.4107 -0.4731 -0.2929 179.8233 -179.3257 0.4454 0.3422 -179.8867 -177.4354 2.6316 0.0402 -179.8928 177.9428 -2.0855 0.2126 -179.8157 -0.2918 179.7369 179.8038 -0.1675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 204 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 34 34 34 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= 11628 NPrTT= 59114 LenC2= 9160 LenP2D= 29171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.10D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00531 0.00724 0.00940 0.01313 0.01471 0.01520 0.01593 0.01751 0.01782 0.01794 0.01853 0.01868 0.01921 0.01975 0.01995 0.02014 0.02033 0.02059 0.02077 0.02083 0.02101 0.02133 0.02141 0.02154 0.02188 0.06846 0.06996 0.07011 0.07189 0.07263 0.14601 0.15794 0.15964 0.16000 0.16000 0.16000 0.16000 0.16002 0.16002 0.16008 0.16024 0.16060 0.16097 0.16230 0.18411 0.21823 0.22087 0.22819 0.23117 0.23736 0.24519 0.24783 0.24965 0.25016 0.25062 0.25229 0.25293 0.26801 0.28253 0.29373 0.33120 0.33137 0.33375 0.33406 0.33480 0.33485 0.33748 0.34036 0.34301 0.34492 0.34504 0.34528 0.34596 0.34793 0.34955 0.35024 0.35224 0.35959 0.38862 0.40169 0.40450 0.40700 0.41566 0.42361 0.42997 0.43249 0.45139 0.45556 0.46036 0.47143 0.47796 0.49612 0.51095 0.61998 0.75849 RFO step: Lambda=-5.26472009D-07. 1 2 3 0.00159162 0.00000164 0.00000000 0.00000307 0.00000291 0.00000291 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 R34 R35 R36 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 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.48101 3.41238 2.63222 2.77905 2.77973 2.48675 2.67530 2.70642 2.52656 2.71191 2.72036 2.71189 2.66922 2.74904 2.64684 2.06535 2.63973 2.06653 2.66949 2.68865 2.69878 2.67707 2.70262 2.06785 2.06989 2.06834 2.09437 2.09417 2.08030 2.09422 2.08036 2.09391 2.65679 2.06732 2.06896 2.07034 1.60545 2.09664 2.10083 2.08572 2.01026 1.98999 1.88536 2.11565 2.11126 2.05627 2.09956 1.93398 2.24965 2.10404 2.10171 2.07744 2.11421 2.09432 2.07465 1.91854 2.25266 2.11199 2.02590 2.18983 2.06745 2.18167 2.00681 2.09470 2.07577 2.12844 2.07897 2.11783 2.10672 2.05863 2.10655 2.11056 2.06607 1.94919 1.94747 1.91024 1.88604 1.88451 1.88417 1.94964 1.90879 1.94945 1.88355 1.88652 1.88356 2.06230 2.11804 2.10285 2.12205 2.05091 2.11022 2.08144 2.03492 2.16682 -0.00008 0.00007 -3.13997 0.00537 -3.13728 -3.13635 0.00419 -1.06958 1.04347 3.12779 2.07213 -2.09801 -0.01369 -1.06082 3.13840 1.05454 2.08065 -0.00331 -2.08717 -3.13929 -3.13494 0.00797 0.01080 -3.13209 0.00008 -3.14153 -3.14068 0.00264 0.00193 -3.13794 3.13977 -0.00138 -0.00284 3.13919 -3.14103 -0.00084 -0.00005 3.14014 0.00085 -3.14134 -3.14002 0.00098 -0.00002 3.14158 3.14090 -0.00068 0.00057 -3.14127 3.14047 -0.00138 0.00124 -3.14036 -3.14079 0.00080 3.13983 -0.00154 -0.00006 -3.14144 3.14060 -0.00075 -0.00222 3.13962 3.14155 -0.00004 0.00131 -3.14028 3.14026 -0.00076 0.00002 -3.14100 -3.14131 0.00073 -0.00094 3.14110 0.00095 -3.14111 -3.14086 0.00027 -0.00010 0.00004 -0.00019 0.00001 0.00003 0.00026 -0.00018 -0.00009 -0.00002 -0.00004 -0.00001 -0.00006 -0.00001 -0.00005 -0.00008 0.00003 -0.00008 0.00002 -0.00008 0.00007 0.00005 -0.00002 0.00005 0.00000 0.00000 0.00001 0.00004 -0.00001 -0.00003 -0.00001 -0.00002 0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00011 -0.00004 0.00015 -0.00002 -0.00002 0.00006 -0.00004 0.00001 0.00004 -0.00001 0.00004 -0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00003 0.00004 -0.00001 0.00005 -0.00004 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00004 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00006 0.00004 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00004 -0.00001 0.00001 0.00003 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00039 -0.00049 0.00004 0.00003 0.00032 -0.00011 -0.00011 0.00014 -0.00006 -0.00003 -0.00002 -0.00001 -0.00016 0.00001 0.00001 -0.00005 0.00001 -0.00015 0.00003 0.00008 0.00007 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00001 -0.00003 0.00001 -0.00004 -0.00006 0.00005 -0.00003 0.00000 -0.00001 0.00004 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0.00001 0.00017 0.00039 0.00022 0.00003 -0.00013 0.00016 0.00020 -0.00008 -0.00004 -0.00014 -0.00011 0.00007 0.00011 -0.00005 -0.00008 -0.00010 -0.00013 -0.00056 0.00010 0.00003 -0.00007 0.00000 0.00027 -0.00040 -0.00016 -0.00005 0.00001 0.00007 -0.00015 -0.00002 -0.00010 -0.00018 0.00003 -0.00016 0.00003 -0.00015 0.00012 0.00008 -0.00007 0.00015 0.00000 0.00002 0.00004 0.00019 -0.00008 -0.00003 -0.00009 -0.00001 0.00019 -0.00004 -0.00002 -0.00001 -0.00001 -0.00011 -0.00019 -0.00002 0.00020 -0.00001 0.00018 0.00038 -0.00003 0.00008 -0.00005 -0.00004 0.00016 -0.00011 0.00004 -0.00012 0.00008 0.00000 -0.00010 0.00010 -0.00006 -0.00009 0.00015 -0.00005 0.00018 -0.00014 -0.00005 0.00005 0.00000 -0.00001 -0.00010 0.00011 0.00006 -0.00013 0.00007 0.00009 -0.00010 0.00002 0.00008 -0.00029 0.00002 -0.00005 0.00016 0.00009 -0.00003 0.00000 -0.00004 0.00002 0.00003 0.00003 -0.00007 0.00012 -0.00006 -0.00003 0.00005 -0.00002 -0.00036 0.00034 0.00002 -0.00082 0.00064 0.00036 -0.00172 -0.00086 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-0.00003 0.00007 -0.00004 -0.00003 0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00001 3.48057 3.41287 2.63177 2.77903 2.77976 2.48734 2.67479 2.70616 2.52665 2.71186 2.72040 2.71173 2.66918 2.74878 2.64667 2.06539 2.63953 2.06657 2.66919 2.68880 2.69893 2.67707 2.70276 2.06784 2.06989 2.06835 2.09453 2.09410 2.08023 2.09414 2.08031 2.09404 2.65681 2.06727 2.06895 2.07032 1.60538 2.09633 2.10077 2.08608 2.01016 1.98989 1.88562 2.11560 2.11132 2.05627 2.09943 1.93428 2.24948 2.10404 2.10165 2.07750 2.11421 2.09423 2.07474 1.91832 2.25260 2.11227 2.02584 2.19009 2.06725 2.18187 2.00669 2.09463 2.07582 2.12842 2.07895 2.11794 2.10654 2.05870 2.10665 2.11049 2.06604 1.94913 1.94746 1.91040 1.88585 1.88458 1.88420 1.94979 1.90891 1.94931 1.88358 1.88644 1.88348 2.06217 2.11816 2.10286 2.12206 2.05091 2.11021 2.08118 2.03483 2.16717 -0.00097 0.00077 -3.13961 0.00333 -3.13782 -3.13472 0.00732 -1.06919 1.04356 3.12802 2.06890 -2.10154 -0.01709 -1.06226 3.13676 1.05302 2.08285 -0.00132 -2.08506 -3.13903 -3.13429 0.00806 0.01167 -3.13115 0.00098 -3.14128 -3.14020 0.00275 0.00096 -3.13927 3.13934 -0.00129 -0.00182 3.14073 -3.14135 -0.00086 -0.00039 3.14011 0.00088 -3.14142 -3.13996 0.00093 -0.00042 -3.14129 3.14048 -0.00040 0.00073 -3.14108 3.14098 -0.00083 0.00099 -3.14057 -3.14155 0.00008 3.14020 -0.00120 -0.00006 -3.14146 3.14071 -0.00068 -0.00158 3.14022 3.14154 -0.00008 0.00072 -3.14091 3.14030 -0.00062 -0.00001 -3.14092 -3.14135 0.00070 -0.00092 3.14113 0.00094 -3.14113 -3.14084 0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000263 0.000040 0.006867 0.001592 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.565444e-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 R34 R35 R36 1 1 2 2 2 3 3 4 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 14 15 16 16 16 17 17 17 18 18 19 20 5 10 6 16 17 4 11 12 20 8 9 10 13 20 14 21 15 22 18 14 15 13 19 23 24 25 26 27 28 29 30 31 19 32 33 34 1.8421 1.8058 1.3929 1.4706 1.471 1.3159 1.4157 1.4322 1.337 1.4351 1.4396 1.4351 1.4125 1.4547 1.4006 1.0929 1.3969 1.0936 1.4126 1.4228 1.4281 1.4166 1.4302 1.0943 1.0953 1.0945 1.1083 1.1082 1.1008 1.1082 1.1009 1.108 1.4059 1.094 1.0948 1.0956 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A55 A56 A57 A58 5 6 6 16 4 3 1 2 2 8 10 10 13 6 6 14 6 6 15 1 1 7 3 3 14 4 4 13 7 7 12 8 8 11 9 9 11 2 2 2 26 26 27 2 2 2 29 29 30 10 10 19 12 12 18 5 5 7 1 2 2 2 3 4 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 10 16 17 17 11 12 20 8 9 9 13 20 20 14 21 21 15 22 22 7 18 18 14 15 15 13 19 19 12 23 23 11 24 24 11 25 25 26 27 28 27 28 28 29 30 31 30 31 31 19 32 32 18 33 33 7 34 34 91.9858 120.1287 120.3686 119.5027 115.1794 114.0179 108.0231 121.218 120.9661 117.8159 120.2959 110.8089 128.8952 120.5525 120.4192 119.0283 121.1355 119.9955 118.869 109.9244 129.0676 121.0079 116.0754 125.4682 118.4564 125.0003 114.982 120.0177 118.9331 121.9506 119.1163 121.3429 120.7062 117.9509 120.6966 120.9264 118.3771 111.6802 111.5818 109.4484 108.0623 107.9744 107.9552 111.706 109.3657 111.6955 107.9196 108.0894 107.9199 118.1609 121.3549 120.4842 121.5845 117.5086 120.9069 119.2579 116.5922 124.1499 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 10 5 5 16 16 17 17 6 6 6 17 17 17 6 6 6 16 16 16 11 4 4 3 3 1 1 2 2 9 9 2 2 8 8 13 13 20 20 10 10 20 20 10 10 13 13 6 6 21 21 6 6 22 22 1 1 7 7 3 3 15 15 3 3 14 14 4 4 19 19 4 4 13 13 10 10 32 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 18 18 18 5 10 10 6 6 6 6 16 16 16 16 16 16 17 17 17 17 17 17 4 11 11 12 12 20 20 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 20 20 20 20 14 14 14 14 15 15 15 15 18 18 18 18 14 14 14 14 15 15 15 15 13 13 13 13 19 19 19 19 19 19 19 20 7 18 8 9 8 9 26 27 28 26 27 28 29 30 31 29 30 31 12 14 15 13 19 7 34 14 21 14 21 15 22 15 22 1 18 1 18 12 23 12 23 5 34 5 34 11 24 11 24 11 25 11 25 19 32 19 32 8 24 8 24 9 25 9 25 7 23 7 23 18 33 18 33 12 33 12 -0.0048 0.0042 -179.907 0.3075 -179.7529 -179.6994 0.2403 -61.2822 59.7863 179.2091 118.7246 -120.2069 -0.7842 -60.7807 179.817 60.4209 119.2125 -0.1898 -119.5859 -179.868 -179.619 0.4568 0.6187 -179.4555 0.0044 -179.9963 -179.9477 0.151 0.1108 -179.7905 179.8955 -0.0792 -0.1628 179.8624 -179.9679 -0.0484 -0.0026 179.9169 0.0486 -179.9853 -179.9097 0.0564 -0.0013 -180.0005 179.9602 -0.039 0.0328 -179.9816 179.9355 -0.0789 0.0709 -179.9294 -179.9541 0.0456 179.8991 -0.0885 -0.0035 -179.991 179.9432 -0.0427 -0.127 179.8871 179.9973 -0.0024 0.0748 -179.9249 179.9235 -0.0435 0.0012 -179.9659 -179.9839 0.0418 -0.0541 179.9717 0.0543 -179.9723 -179.958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 268.2522999999998 AuxInfo=1/0/N:16,17,14,15,19,8,9,18,13,20,7,11,12,6,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:34SNN2N2N2C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s1;s2;;s6;s6;s1s7;s3;s4;s7s12;s8s11;s9s11;s2;s2;s10;s12s18;s5s7;s8;s9;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.282267 0.000000 6.643688 5.657283 0.000000 5.940006 6.418158 1.257760 0.000000 1.739437 12.145501 6.528926 6.123717 0.000000 10.874302 1.413174 4.249314 5.029004 10.740158 0.000000 2.575409 9.876986 4.228741 3.765356 2.358623 8.466262 0.000000 10.275434 2.460193 3.685486 4.728016 9.952943 1.419708 7.777080 0.000000 10.171336 2.460355 3.775315 4.233639 10.237067 1.420031 7.900548 2.442116 0.000000 1.746794 10.586364 4.984602 4.208957 2.553966 9.182777 1.415904 8.654963 8.440614 0.000000 8.053652 4.232913 1.429702 2.308266 7.948973 2.824043 5.652715 2.428864 2.428595 6.372308 0.000000 4.496639 7.824395 2.308748 1.444747 4.743264 6.424579 2.402144 5.988056 5.677130 2.770717 3.634099 0.000000 3.919127 8.482916 2.844985 2.522788 3.696957 7.072387 1.397900 6.389429 6.542977 2.438647 4.264879 1.402220 0.000000 8.909133 3.725998 2.393798 3.543595 8.571024 2.438202 6.402254 1.387127 2.806792 7.310588 1.412120 4.698848 5.020800 0.000000 8.789517 3.725275 2.529631 2.852419 8.899170 2.437476 6.551772 2.805727 1.386616 7.056402 1.411113 4.296709 5.214767 2.437099 0.000000 13.111642 1.486915 6.485074 7.408591 12.798481 2.483236 10.620064 2.874853 3.781288 11.467627 5.121364 8.751876 9.226372 4.258840 4.914522 0.000000 13.029163 1.486932 6.536966 7.099616 13.022953 2.483146 10.711647 3.780853 2.874903 11.304764 5.121058 8.539607 9.334370 4.915028 4.258399 2.469813 0.000000 2.846177 10.083380 4.727637 3.702536 3.940497 8.712288 2.455977 8.381018 7.809710 1.394518 5.992623 2.441512 2.853409 7.113277 6.432048 11.104659 10.675079 0.000000 4.077593 8.720753 3.529475 2.402684 4.841652 7.361843 2.796814 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74111 1.22724 0.97893 1.00614 1.10878 0.83110 1.79715 1.80822 1.78971 0.21033 0.20894 0.21176 0.69343 0.83002 0.59713 0.40811 0.83824 0.26758 1.15927 0.83099 0.82225 0.75691 0.93485 1.16788 0.93724 0.08180 0.39294 0.08370 1.15981 0.83010 0.89401 0.82174 0.95401 0.81544 1.11628 0.08068 0.26652 0.14997 1.15980 0.83012 0.89046 0.83739 0.93824 0.83542 1.11295 0.08038 0.27260 0.16375 1.16007 0.83000 0.90640 0.88225 1.08066 0.86733 0.88802 0.21971 0.33099 0.17305 1.17443 0.81403 0.77144 0.31553 0.83380 0.78981 0.94286 -0.10959 0.17217 -0.18684 1.17433 0.81388 0.75564 0.41233 0.93518 0.80785 0.88601 -0.28617 0.21379 -0.21334 1.17428 0.81410 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0.95832 0.12182 0.20290 0.14609 0.51958 0.25509 0.51939 0.25585 0.50975 0.20678 0.51328 0.23501 0.51117 0.21927 0.51337 0.25058 0.51225 0.25632 0.51241 0.25890 0.51233 0.25618 0.51240 0.25881 0.51347 0.25068 0.51641 0.23437 0.51202 0.23024 0.51040 0.22205 7.8577 0.8052 1.0580 7.9694 -108.2781 -128.7349 -111.9379 6.1157 -12.0422 0.7569 8.0389 -12.4179 4.3790 6.1157 -12.0422 0.7569 585.9664 14.0126 0.1788 31.0627 28.7820 80.2337 50.4991 1.1181 -4.4715 16.0280 -14378.9779 -199.3729 -973.6069 107.3258 -774.2470 -124.2264 -17.0466 -179.4431 -18.6509 -2597.9029 -2550.8453 -221.8371 30.5310 -45.8071 -39.8304 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 0 0 268.2522999999998 AuxInfo=1/0/N:16,17,14,15,19,8,9,18,13,20,7,11,12,6,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:34SNN2N2N2C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s1;s2;;s6;s6;s1s7;s3;s4;s7s12;s8s11;s9s11;s2;s2;s10;s12s18;s5s7;s8;s9;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.366923 0.000000 6.714518 5.675203 0.000000 6.041072 6.412999 1.315930 0.000000 1.842070 12.155761 6.517467 6.196082 0.000000 10.975836 1.392911 4.282585 5.043645 10.770891 0.000000 2.662022 9.862813 4.189297 3.786809 2.409354 8.470817 0.000000 10.377281 2.464091 3.712580 4.765725 9.956934 1.435081 7.772388 0.000000 10.238867 2.464945 3.784133 4.198775 10.259756 1.439552 7.880701 2.461661 0.000000 1.805755 10.613824 5.003817 4.248668 2.623833 9.226838 1.435070 8.704766 8.447174 0.000000 8.110397 4.263182 1.415707 2.306755 7.928080 2.870281 5.604651 2.461553 2.455128 6.375141 0.000000 4.609572 7.804610 2.305858 1.432176 4.833063 6.422936 2.436828 6.004598 5.629352 2.821791 3.600092 0.000000 4.018022 8.451570 2.780687 2.526949 3.755558 7.059999 1.412491 6.370370 6.504249 2.469754 4.196361 1.416646 0.000000 8.998600 3.738817 2.408160 3.586104 8.556409 2.462678 6.380961 1.400646 2.819606 7.350493 1.422774 4.713437 4.984473 0.000000 8.845431 3.741420 2.527867 2.804404 8.911146 2.470450 6.518567 2.832446 1.396887 7.051706 1.428132 4.236134 5.161170 2.449533 0.000000 13.223310 1.470609 6.518504 7.435026 12.831890 2.481790 10.637113 2.875225 3.811639 11.521555 5.163657 8.763724 9.230263 4.275859 4.952131 0.000000 13.113508 1.470971 6.562586 7.075272 13.077788 2.485090 10.721012 3.811645 2.877485 11.323925 5.162087 8.504658 9.328039 4.947469 4.274266 2.541077 0.000000 2.910602 10.120130 4.777399 3.729572 4.030786 8.763918 2.478638 8.455508 7.809703 1.412635 6.017834 2.475515 2.875366 7.185444 6.423888 11.164272 10.669641 0.000000 4.160357 8.746424 3.585490 2.413829 4.927575 7.403064 2.815456 7.178815 6.412789 2.418007 4.720565 1.430162 2.465638 5.967305 5.032522 9.828334 9.267444 1.405915 0.000000 2.589362 10.874936 5.279939 5.102996 1.336999 9.496447 1.454731 8.643117 9.052827 2.378853 6.677613 3.833315 2.586846 7.243715 7.731797 11.516415 11.838806 3.713249 4.255573 0.000000 11.090434 2.721789 4.562642 5.711579 10.520168 2.200512 8.446614 1.092936 3.462077 9.478581 3.441925 6.867914 7.073594 2.154518 3.925231 2.527915 4.187349 9.339763 8.109968 9.188330 0.000000 10.867362 2.714242 4.672024 4.862908 11.033559 2.200501 8.631009 3.459204 1.093560 9.062506 3.438094 6.284542 7.294448 3.913086 2.149936 4.179505 2.520865 8.287137 6.881571 9.872880 4.379510 0.000000 4.854955 7.972505 2.488302 2.779062 4.223161 6.601120 2.197360 5.734172 6.259892 3.474523 3.828844 2.170914 1.094259 4.333890 5.013024 8.608886 8.980759 3.969360 3.451796 2.912117 6.320372 7.159703 0.000000 8.689143 4.634399 2.576456 3.884566 8.038858 3.460513 6.029483 2.174486 3.914668 7.153603 2.164476 4.748913 4.698911 1.095338 3.433560 4.923890 5.932810 7.201839 6.116313 6.704676 2.490341 5.008026 3.863945 0.000000 8.412623 4.634463 2.776301 2.510437 8.698225 3.467540 6.289653 3.926766 2.172739 6.607108 2.173325 3.880437 5.030014 3.434893 1.094518 5.934864 4.918789 5.799706 4.394195 7.611813 5.019419 2.487450 5.117474 4.325335 0.000000 13.135106 2.143650 6.502704 7.495840 12.655774 2.823474 10.525050 2.873654 4.184347 11.472061 5.217233 8.769286 9.134835 4.203862 5.185665 1.108292 3.278741 11.195940 9.894539 11.333035 2.332311 4.673524 8.452963 4.716346 6.203535 0.000000 13.113613 2.142354 6.482116 7.473920 12.638862 2.811900 10.506159 2.856405 4.173517 11.449712 5.198154 8.747255 9.116431 4.184459 5.170393 1.108188 3.286662 11.170784 9.869405 11.317242 2.317459 4.667303 8.438222 4.696431 6.188900 1.793878 0.000000 14.269746 2.110122 7.556291 8.416288 13.914452 3.385646 11.700359 3.959821 4.574999 12.551517 6.178258 9.772336 10.290546 5.359056 5.826308 1.100845 2.573020 12.142857 10.787557 12.602686 3.615649 4.725658 9.692731 6.024654 6.743289 1.786946 1.786643 0.000000 12.963740 2.144225 6.560948 6.951680 13.020660 2.824675 10.645697 4.183081 2.870183 11.168351 5.208608 8.374254 9.276443 5.175982 4.193542 3.281926 1.108215 10.445019 9.044746 11.813234 4.681989 2.320827 9.007038 6.196724 4.701602 4.161607 3.761626 3.339259 0.000000 14.184419 2.109416 7.587803 8.152258 14.104470 3.387037 11.763972 4.573485 3.961798 12.399796 6.176748 9.578532 10.363752 5.822319 5.357804 2.571593 1.100879 11.764519 10.363459 12.849967 4.732411 3.609051 9.970795 6.742371 6.019651 3.335837 3.351678 2.127071 1.786287 0.000000 12.960459 2.143967 6.557891 6.951923 13.011625 2.822036 10.639390 4.178422 2.868420 11.166632 5.205478 8.373289 9.269905 5.171279 4.191623 3.283966 1.108048 10.448210 9.048869 11.803103 4.676026 2.320791 8.996380 6.191227 4.700722 3.754044 4.166463 3.350377 1.794010 1.786156 0.000000 3.154801 10.881153 5.732108 4.589571 4.634296 9.554126 3.476852 9.354096 8.504009 2.191022 6.896310 3.466124 3.969311 8.129419 7.146567 11.993340 11.323242 1.093978 2.175749 4.569660 10.277408 8.874689 5.063225 8.214884 6.407002 12.062130 12.035167 12.939490 11.046763 12.423667 11.053076 0.000000 5.080788 8.478429 3.868458 2.561678 5.990366 7.196806 3.909519 7.187903 6.055397 3.422921 4.749286 2.165753 3.438536 6.109222 4.740453 9.669400 8.834588 2.180951 1.094845 5.350321 8.191127 6.364627 4.328071 6.443702 3.917694 9.809181 9.782112 10.566265 8.547677 9.935388 8.556596 2.523255 0.000000 3.634235 10.759208 5.359559 5.449362 2.073460 9.410278 2.259620 8.424093 9.131280 3.421722 6.692534 4.352244 2.962914 7.046046 7.879914 11.269046 11.825830 4.690539 5.039543 1.095576 8.851138 10.028646 2.872539 6.365778 7.910602 11.028577 11.016208 12.366929 11.862103 12.794334 11.848458 5.606284 6.124203 0.000000 1.3900410 0.0893991 0.0840886 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= 213 213 213 214 215 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 59114 LenC2= 9141 LenP2D= 29120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.78D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 214 214 214 214 214 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1195.52144601760 -1195.57826779172 -0.056821774118 -1195.80156555665 -0.223297764937 -1195.81267669220 -0.011111135543 -1195.83645078245 -0.023774090250 -1195.84042917569 -0.003978393240 -1195.84067873979 -0.000249564102 -1195.84072156752 -0.000042827727 -1195.84073108783 -0.000009520319 -1195.84084419069 -0.000113102851 -1195.84084358609 0.000000604590 -1195.84084443541 -0.000000849318 -1195.84084452334 -0.000000087924 -1195.84084459623 -0.000000072888 -1195.84084459883 -0.000000002603 -1195.84084459902 -0.000000000189 -1195.84084459903 -0.000000000016 -1195.84084459907 -0.000000000038 -1195.84084460 18 1.191624698059e+03 -5.669663589045e+03 1.848000597136e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.09145114e+00 3.16795397e-01 4.16263088e-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 33 34 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.037996004 -0.004160596 0.025372311 0.007479192 0.019637742 -0.004427141 0.025309162 -0.008427257 -0.049972592 -0.026792119 0.006353668 0.049955843 -0.025881961 0.002404311 -0.026944162 0.015525253 -0.009361767 0.001257553 -0.002591166 0.001949082 -0.017019891 0.005799332 -0.000481987 -0.004999808 0.002329803 0.001686098 0.004424488 0.007256397 0.000253196 -0.001754704 -0.016790708 -0.000599772 -0.003596991 0.019079021 0.000668621 0.002342257 0.006767125 0.000141340 -0.005547521 -0.004670842 0.000029714 -0.003982173 -0.007271338 0.002632119 0.008731576 -0.001122074 -0.013856060 0.002166337 -0.001213255 -0.013165170 0.004546933 -0.003563177 -0.002140295 0.010958700 0.003734067 0.000718975 0.004666388 0.038634374 0.000586652 0.007763925 0.000124453 -0.000217317 -0.002549574 0.000012857 0.001092844 0.002566862 0.003678748 0.000257235 -0.000588953 -0.002827533 0.000161874 0.000226262 -0.002287800 0.000029406 -0.000118799 0.002538022 0.001605117 0.000953360 -0.001831975 0.005552501 -0.001292440 -0.000267814 0.000360684 0.001818832 -0.001721546 0.005490347 -0.001541498 -0.000130433 -0.000506044 -0.001811577 0.002675790 0.001044091 -0.001432423 -0.001506462 -0.000598940 0.003329417 0.002589256 0.000611896 -0.000303941 -0.005066644 0.000247694 -0.003196855 0.049972592 0.011896596 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1195.85854226710 -1195.85863381006 -0.000091542952 -1195.85862936588 0.000004444180 -1195.85863491824 -0.000005552364 -1195.85868348417 -0.000048565931 -1195.85868304470 0.000000439471 -1195.85868358540 -0.000000540696 -1195.85868385010 -0.000000264703 -1195.85868395715 -0.000000107057 -1195.85868395918 -0.000000002029 -1195.85868395939 -0.000000000206 -1195.85868395943 -0.000000000040 -1195.85868395940 0.000000000025 -1195.85868396 13 1.190873095677e+03 -5.646143561808e+03 1.836833828148e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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 V V V V V V V V V V V V V V V V V -88.124530 -14.045905 -14.031628 -14.028036 -14.022743 -9.962356 -9.947317 -9.946537 -9.946386 -9.944935 -9.936552 -9.930669 -9.926374 -9.922526 -9.916176 -9.915984 -9.911803 -9.911471 -9.909460 -9.909254 -7.724623 -5.747625 -5.742564 -5.734855 -0.927691 -0.887353 -0.870185 -0.793349 -0.775763 -0.731487 -0.705302 -0.693823 -0.691756 -0.671291 -0.666725 -0.632104 -0.592529 -0.570369 -0.556768 -0.538130 -0.525500 -0.502934 -0.487058 -0.462628 -0.449186 -0.446752 -0.432527 -0.428202 -0.408889 -0.400738 -0.393952 -0.389973 -0.385957 -0.381862 -0.377611 -0.372270 -0.363214 -0.361530 -0.356054 -0.348483 -0.331207 -0.326426 -0.310648 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0.732768 0.752991 0.761744 0.791393 0.825614 0.851669 0.877812 0.895188 0.924608 0.935052 0.946273 0.952340 0.963258 0.975313 0.982282 1.011448 1.019680 1.030051 1.040128 1.040246 1.069579 1.084963 1.088762 1.103566 1.115940 1.128275 1.129916 1.166330 1.179888 1.194503 1.274925 1.292910 1.313095 1.347501 1.381433 1.439207 1.462071 1.483007 1.543826 1.589614 5.077577 5.119667 5.165005 7.397025 22.272179 22.281949 22.509393 22.522218 22.553327 22.565545 22.569990 22.576991 22.593185 22.626072 22.656591 22.701873 22.723986 22.773358 22.774668 31.452785 31.493661 31.538391 31.608565 191.647984 121.096047 22.047282 22.048125 22.045540 22.045630 15.957247 15.953137 15.957689 15.957753 15.953458 15.954955 15.953196 15.954418 15.955235 15.954732 15.953751 15.954492 15.954424 15.954685 15.954379 18.393976 17.455654 17.461024 17.473472 2.074626 1.836804 1.846433 1.612304 1.588299 1.807134 1.857042 1.535228 1.708850 1.570614 1.880835 1.817939 1.705789 1.684977 1.466785 1.585096 1.525132 1.481213 1.327196 1.411633 1.416484 1.530435 1.008481 1.537485 1.195212 1.380706 1.379237 1.479334 1.159631 0.997497 1.107750 1.376005 1.609564 1.179033 1.183534 1.698822 1.106949 1.651376 1.658446 1.746859 1.251806 1.660623 1.276556 1.446311 1.986874 1.136020 1.394103 1.614569 1.584731 1.967880 1.758797 1.715422 2.311026 1.376479 1.619493 1.692768 1.831056 2.496914 1.468839 1.151272 1.222780 1.097374 1.753915 1.309776 1.805761 1.375926 1.262976 1.222817 0.763483 1.212987 1.392641 1.337826 1.339204 1.675273 1.406077 1.454550 1.374337 1.269132 1.264450 1.555898 1.266449 1.558328 1.551302 1.403060 1.909292 2.125008 1.326687 1.736163 1.328874 1.952788 1.613515 1.337042 1.916777 1.743244 0.982764 1.344497 1.934911 1.468107 1.608613 1.309400 1.435889 1.564155 1.834334 1.992862 1.505275 2.040290 1.450716 2.209273 2.159008 2.262275 1.562171 2.150998 1.790080 1.608587 1.543691 1.493753 2.244355 2.241298 2.373197 1.518216 2.500342 2.323449 2.487318 2.513196 2.241525 1.495323 2.293122 1.553452 2.361474 2.400208 2.244678 2.445284 2.396711 2.333838 2.781934 2.078754 2.983470 2.560238 2.963765 2.046006 2.270735 2.292127 2.144614 2.435943 2.337025 2.129372 2.490559 1.935303 2.544743 2.256433 2.193578 2.204981 3.086891 2.474742 2.752451 2.954585 2.826020 2.845990 2.866493 2.937170 2.909491 2.838573 2.716170 2.637312 3.026844 2.777854 2.854059 2.738378 2.972227 2.551348 2.838470 2.714211 2.727411 2.662450 3.072344 2.953981 2.763568 2.660008 2.651185 2.716117 2.892145 2.772234 3.583923 2.925228 3.268194 3.713680 4.085488 4.174671 13.834870 13.878139 13.863304 29.756201 57.412134 57.413418 57.391508 57.410821 57.394847 57.408672 57.406002 57.411332 57.403213 57.390955 57.394108 57.397915 57.399886 57.382558 57.382921 80.067924 80.090732 80.071677 80.041047 495.232027 1.190873095677D+03 PT3034.600S 2017-10-12T13:32:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.446104 -0.167828 -0.088571 -0.121102 -0.338491 0.482366 0.500491 -0.336155 -0.326616 -0.457280 0.147667 0.202836 -0.481621 -0.379654 -0.335364 -0.639216 -0.639748 -0.210552 -0.359242 -0.319649 0.225331 0.224763 0.283467 0.251710 0.269555 0.236055 0.231426 0.228691 0.231485 0.228787 0.235853 0.249217 0.257739 0.267545 0.00000 -9.96236 -9.94732 -9.94654 -9.94639 -9.94494 -9.93655 -9.93067 -9.92637 -9.92253 -9.91618 -9.91598 -9.91180 -9.91147 -9.90946 -9.90925 -7.72462 -5.74762 -5.74256 -5.73486 -0.92769 -0.88735 -0.87018 -0.79335 -0.77576 -0.73149 -0.70530 -0.69382 -0.69176 -0.67129 -0.66672 -0.63210 -0.59253 -0.57037 -0.55677 -0.53813 -0.52550 -0.50293 -0.48706 -0.46263 -0.44919 -0.44675 -0.43253 -0.42820 -0.40889 -0.40074 -0.39395 -0.38997 -0.38596 -0.38186 -0.37761 -0.37227 -0.36321 -0.36153 -0.35605 -0.34848 -0.33121 -0.32643 -0.31065 -0.30702 -0.30288 -0.29722 -0.27083 -0.25405 -0.24192 -0.23401 -0.22815 -0.20937 -0.17471 -0.17107 -0.10589 -0.07896 -0.04476 -0.04143 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74114 1.22719 0.97965 1.00593 1.10972 0.85825 1.79531 1.80853 1.78894 0.21097 0.20932 0.21217 0.66428 0.82773 0.58018 0.43226 0.87291 0.32392 1.15909 0.83120 0.80992 0.70614 0.94682 1.20731 0.93551 0.07827 0.43027 0.04377 1.15993 0.83000 0.89973 0.84164 0.95831 0.80144 1.08848 0.09899 0.28226 0.15060 1.15993 0.83000 0.89757 0.85544 0.93799 0.83097 1.07761 0.10052 0.28852 0.15800 1.16032 0.82978 0.92365 0.90875 1.04502 0.86140 0.83671 0.20435 0.33434 0.20466 1.17443 0.81409 0.76934 0.32432 0.83141 0.78050 0.94776 -0.08655 0.19047 -0.16054 1.17435 0.81390 0.75642 0.40910 0.92894 0.80702 0.88285 -0.32785 0.22025 -0.22737 1.17431 0.81414 0.74583 0.52858 0.92322 0.80778 0.90796 0.04703 0.28472 0.09813 1.17432 0.81408 0.74672 0.54052 0.92263 0.79822 0.91206 0.02030 0.28184 0.10389 1.17440 0.81384 0.73941 0.73900 0.84082 0.80000 0.94459 0.01080 0.28026 0.10005 1.17435 0.81406 0.76601 0.34661 0.84620 0.82274 0.92711 0.01013 0.22575 -0.08865 1.17441 0.81404 0.77085 0.34095 0.85232 0.79636 0.92843 0.01220 0.22262 -0.09949 1.17434 0.81398 0.75056 0.57738 0.91975 0.75000 0.94867 0.07928 0.21832 0.22824 1.17442 0.81398 0.75557 0.56689 0.92923 0.73319 0.93835 0.07183 0.22951 0.15086 1.17439 0.81401 0.75353 0.56198 0.93008 0.73494 0.94329 0.03974 0.21773 0.14296 1.17425 0.81439 0.73375 0.70756 0.89671 0.95486 0.83562 0.18997 0.21493 0.12246 1.17425 0.81439 0.73376 0.70762 0.91140 0.95429 0.82151 0.20113 0.21456 0.11254 1.17435 0.81414 0.75018 0.53033 0.92071 0.77871 0.92481 0.02138 0.23030 0.08203 1.17442 0.81405 0.75791 0.55195 0.92121 0.74143 0.93686 0.05757 0.23210 0.16489 1.17442 0.81402 0.77192 0.50083 0.85877 0.76821 0.95959 0.10424 0.21657 0.16218 0.51762 0.24117 0.51756 0.24337 0.50717 0.20427 0.51251 0.24162 0.50988 0.21805 0.51019 0.24928 0.51020 0.24892 0.51308 0.26627 0.51030 0.24890 0.51305 0.26627 0.51035 0.24864 0.51386 0.23998 0.51137 0.23567 0.50829 0.22226 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 33 34 S N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.351591 -0.148289 -0.111374 -0.136559 -0.308976 0.414759 0.562395 -0.331700 -0.314575 -0.443179 0.155699 0.187309 -0.460516 -0.363848 -0.312661 -0.644498 -0.645450 -0.226925 -0.352379 -0.330749 0.241209 0.239071 0.288553 0.245872 0.272071 0.240537 0.240884 0.220657 0.240803 0.220686 0.241011 0.246164 0.252960 0.269447 0.00000 3.72577022e+00 1.36995503e-01 4.74279935e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.4700 0.3482 1.2055 9.5527 -102.0576 -130.1162 -111.5836 -0.2100 -10.9104 1.1148 12.5282 -15.5304 3.0022 -0.2100 -10.9104 1.1148 668.3656 2.2618 1.8870 35.0819 23.8308 88.3018 55.4615 2.1889 -2.5852 3.3015 -14057.8445 -173.8764 -1027.5622 -225.7270 -705.8497 -214.8314 -43.8252 -164.7444 -30.5408 -2637.6892 -2558.1113 -230.7377 -14.1072 -29.4602 -71.5360 0 -1195.858684 6.355E-9 7.562E-5 9.3144323,-11.5464708,2.2320385,-0.1561147,-8.1115796,0.8288391 C01 [X(C15H14N4S1)] 3.7257702 0.1369955 0.4742799 @ -0.000056321 0.000016236 -0.000106228 -0.000086536 0.000051815 -0.000001018 0.000307971 -0.000003853 -0.000239364 -0.000222757 0.000004294 0.000235194 0.000038415 -0.000027042 0.000157734 0.000137329 -0.000144063 -0.000008778 -0.000127192 -0.000008439 0.000027405 -0.000066880 -0.000004663 0.000002975 -0.000093805 0.000009069 0.000022047 0.000176930 -0.000013130 0.000012147 -0.000285387 -0.000028942 0.000032343 0.000122965 -0.000009086 -0.000067833 -0.000000504 0.000000351 0.000015298 0.000110477 0.000027451 -0.000008953 0.000132836 0.000016340 -0.000010226 -0.000013490 0.000053813 -0.000003056 -0.000022882 0.000060013 0.000010840 -0.000075539 -0.000009342 -0.000054423 -0.000031104 0.000017308 0.000036933 0.000037736 0.000020559 -0.000064474 0.000032464 0.000037974 -0.000010603 0.000022830 0.000051600 0.000006130 -0.000007452 -0.000004840 -0.000005338 0.000016220 -0.000006023 -0.000008132 0.000000781 0.000003216 0.000010797 -0.000014580 -0.000032988 -0.000016865 -0.000003017 -0.000023466 -0.000005503 -0.000024423 -0.000006017 -0.000007128 0.000010117 -0.000013706 0.000017616 -0.000017848 -0.000010294 0.000022066 -0.000015281 -0.000025324 0.000025309 0.000012440 0.000004010 -0.000011475 -0.000005699 0.000002569 -0.000005660 0.000011187 -0.000005398 0.000000222 268.2522999999998 AuxInfo=1/0/N:16,17,14,15,19,8,9,18,13,20,7,11,12,6,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:34SNN2N2N2C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s1;s2;;s6;s6;s1s7;s3;s4;s7s12;s8s11;s9s11;s2;s2;s10;s12s18;s5s7;s8;s9;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000187286 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H14N4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.2522999999998 0 1 AuxInfo=1/0/N:16,17,14,15,19,8,9,18,13,20,7,11,12,6,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:34SNN2N2N2C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s1;s2;;s6;s6;s1s7;s3;s4;s7s12;s8s11;s9s11;s2;s2;s10;s12s18;s5s7;s8;s9;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23458.inp" -scrdir="/scratch/" chk=000187286-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 000187286 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 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000308 0.000079 0.067112 0.020173 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.565643e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1422.5779166458 236 548 236 74 74 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 34 34 34 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 0 0 268.2522999999998 AuxInfo=1/0/N:16,17,14,15,19,8,9,18,13,20,7,11,12,6,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:34SNN2N2N2C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s1;s2;;s6;s6;s1s7;s3;s4;s7s12;s8s11;s9s11;s2;s2;s10;s12s18;s5s7;s8;s9;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.366923 0.000000 6.714518 5.675203 0.000000 6.041072 6.412999 1.315931 0.000000 1.842070 12.155761 6.517467 6.196083 0.000000 10.975836 1.392911 4.282585 5.043645 10.770891 0.000000 2.662023 9.862813 4.189296 3.786808 2.409355 8.470817 0.000000 10.377281 2.464090 3.712580 4.765726 9.956935 1.435081 7.772388 0.000000 10.238867 2.464945 3.784133 4.198775 10.259757 1.439552 7.880701 2.461661 0.000000 1.805755 10.613824 5.003817 4.248668 2.623833 9.226838 1.435070 8.704766 8.447174 0.000000 8.110398 4.263181 1.415708 2.306755 7.928080 2.870280 5.604651 2.461553 2.455128 6.375142 0.000000 4.609572 7.804610 2.305858 1.432176 4.833063 6.422937 2.436827 6.004598 5.629352 2.821791 3.600093 0.000000 4.018022 8.451570 2.780687 2.526948 3.755558 7.059999 1.412490 6.370370 6.504248 2.469754 4.196361 1.416645 0.000000 8.998601 3.738816 2.408160 3.586104 8.556409 2.462678 6.380961 1.400646 2.819606 7.350494 1.422774 4.713437 4.984473 0.000000 8.845431 3.741421 2.527867 2.804404 8.911145 2.470451 6.518566 2.832445 1.396888 7.051705 1.428131 4.236134 5.161170 2.449532 0.000000 13.223311 1.470609 6.518504 7.435026 12.831890 2.481791 10.637112 2.875225 3.811639 11.521555 5.163657 8.763725 9.230263 4.275858 4.952131 0.000000 13.113509 1.470971 6.562587 7.075273 13.077788 2.485090 10.721012 3.811645 2.877485 11.323926 5.162087 8.504658 9.328039 4.947469 4.274267 2.541077 0.000000 2.910602 10.120131 4.777399 3.729572 4.030787 8.763918 2.478638 8.455509 7.809704 1.412635 6.017835 2.475516 2.875366 7.185444 6.423889 11.164273 10.669641 0.000000 4.160358 8.746423 3.585490 2.413829 4.927575 7.403063 2.815456 7.178815 6.412788 2.418007 4.720565 1.430162 2.465637 5.967304 5.032521 9.828334 9.267444 1.405916 0.000000 2.589362 10.874936 5.279939 5.102996 1.336999 9.496448 1.454731 8.643117 9.052827 2.378853 6.677614 3.833314 2.586846 7.243716 7.731797 11.516416 11.838807 3.713249 4.255573 0.000000 11.090434 2.721789 4.562642 5.711579 10.520168 2.200512 8.446614 1.092936 3.462077 9.478581 3.441924 6.867914 7.073593 2.154518 3.925231 2.527915 4.187350 9.339763 8.109968 9.188330 0.000000 10.867362 2.714243 4.672024 4.862908 11.033559 2.200502 8.631008 3.459204 1.093561 9.062506 3.438094 6.284542 7.294447 3.913086 2.149937 4.179506 2.520866 8.287138 6.881570 9.872880 4.379510 0.000000 4.854955 7.972505 2.488301 2.779062 4.223161 6.601120 2.197360 5.734172 6.259892 3.474524 3.828844 2.170914 1.094259 4.333890 5.013023 8.608886 8.980759 3.969361 3.451797 2.912118 6.320372 7.159703 0.000000 8.689143 4.634398 2.576456 3.884566 8.038858 3.460513 6.029483 2.174486 3.914668 7.153603 2.164476 4.748912 4.698911 1.095338 3.433559 4.923890 5.932810 7.201839 6.116313 6.704676 2.490341 5.008026 3.863944 0.000000 8.412624 4.634463 2.776301 2.510437 8.698225 3.467540 6.289653 3.926767 2.172740 6.607108 2.173325 3.880437 5.030014 3.434893 1.094518 5.934864 4.918789 5.799706 4.394194 7.611813 5.019419 2.487450 5.117475 4.325335 0.000000 13.135106 2.143649 6.502704 7.495840 12.655774 2.823473 10.525049 2.873653 4.184347 11.472060 5.217232 8.769286 9.134835 4.203862 5.185665 1.108292 3.278741 11.195940 9.894539 11.333035 2.332310 4.673524 8.452963 4.716345 6.203535 0.000000 13.113614 2.142354 6.482116 7.473920 12.638862 2.811901 10.506159 2.856405 4.173517 11.449712 5.198154 8.747255 9.116431 4.184459 5.170393 1.108187 3.286663 11.170785 9.869405 11.317242 2.317459 4.667304 8.438222 4.696432 6.188901 1.793877 0.000000 14.269746 2.110122 7.556291 8.416289 13.914452 3.385646 11.700359 3.959821 4.574999 12.551518 6.178258 9.772336 10.290546 5.359056 5.826308 1.100845 2.573020 12.142858 10.787557 12.602686 3.615650 4.725659 9.692731 6.024655 6.743289 1.786945 1.786643 0.000000 12.963740 2.144225 6.560949 6.951680 13.020661 2.824675 10.645697 4.183081 2.870183 11.168352 5.208608 8.374254 9.276443 5.175982 4.193542 3.281926 1.108214 10.445020 9.044746 11.813234 4.681990 2.320828 9.007038 6.196724 4.701603 4.161606 3.761625 3.339259 0.000000 14.184420 2.109417 7.587803 8.152258 14.104471 3.387037 11.763972 4.573485 3.961798 12.399796 6.176748 9.578533 10.363752 5.822319 5.357805 2.571594 1.100879 11.764519 10.363459 12.849967 4.732411 3.609052 9.970795 6.742371 6.019652 3.335837 3.351679 2.127072 1.786287 0.000000 12.960459 2.143967 6.557891 6.951923 13.011625 2.822035 10.639389 4.178421 2.868419 11.166632 5.205477 8.373289 9.269905 5.171279 4.191623 3.283967 1.108048 10.448210 9.048868 11.803102 4.676025 2.320791 8.996380 6.191226 4.700722 3.754043 4.166463 3.350377 1.794010 1.786157 0.000000 3.154801 10.881153 5.732108 4.589571 4.634296 9.554126 3.476851 9.354096 8.504009 2.191022 6.896310 3.466124 3.969311 8.129419 7.146567 11.993341 11.323243 1.093978 2.175749 4.569660 10.277408 8.874689 5.063226 8.214883 6.407002 12.062130 12.035167 12.939490 11.046764 12.423668 11.053076 0.000000 5.080788 8.478429 3.868458 2.561678 5.990366 7.196807 3.909519 7.187903 6.055398 3.422921 4.749287 2.165753 3.438536 6.109223 4.740453 9.669400 8.834588 2.180951 1.094845 5.350321 8.191127 6.364627 4.328072 6.443702 3.917694 9.809181 9.782112 10.566265 8.547678 9.935389 8.556596 2.523255 0.000000 3.634236 10.759207 5.359559 5.449362 2.073461 9.410278 2.259621 8.424093 9.131281 3.421722 6.692534 4.352244 2.962915 7.046046 7.879914 11.269045 11.825830 4.690540 5.039543 1.095576 8.851137 10.028646 2.872539 6.365777 7.910602 11.028576 11.016208 12.366929 11.862104 12.794335 11.848458 5.606284 6.124203 0.000000 C15H14N4S 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 0 0 268.2522999999998 AuxInfo=1/0/N:16,17,14,15,19,8,9,18,13,20,7,11,12,6,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:34SNN2N2N2C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s1;s2;;s6;s6;s1s7;s3;s4;s7s12;s8s11;s9s11;s2;s2;s10;s12s18;s5s7;s8;s9;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3900409 0.0893991 0.0840886 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= 11628 NPrTT= 59114 LenC2= 9141 LenP2D= 29120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.78D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 214 214 214 214 214 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1195.55107460481 -1195.58172136914 -0.030646764338 -1195.82050642737 -0.238785058226 -1195.82873664861 -0.008230221238 -1195.85229174417 -0.023555095565 -1195.85808854579 -0.005796801614 -1195.85858626025 -0.000497714468 -1195.85863317860 -0.000046918349 -1195.85864323071 -0.000010052107 -1195.85864614873 -0.000002918018 -1195.85864299114 0.000003157586 -1195.85864307151 -0.000000080369 -1195.85864277906 0.000000292448 -1195.85864341936 -0.000000640293 -1195.85864346528 -0.000000045925 -1195.85864346753 -0.000000002244 -1195.85864346816 -0.000000000629 -1195.85864346816 -0.000000000008 -1195.85864346819 -0.000000000025 -1195.85864347 19 1.190873189734e+03 -5.646143898023e+03 1.836834148175e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 402653184 MDV= 11401698 LenX= 11401698 LenY= 11345561 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728746. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 3.45D+03 5.36D+01. AX will form 102 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 9.25D+02 6.33D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 2.92D+00 1.97D-01. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 2.73D-03 7.54D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 87 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 5.54D-07 6.39D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 19 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 2.88D-11 4.82D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 4.92D-15 9.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 516 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 600.553 -5.900 202.847 -0.135 0.187 87.674 1275.223 -49.433 464.621 -0.531 0.823 134.661 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2861.500S 2017-10-12T13:44:50.000+02:00 -88.12453 -14.04590 -14.03163 -14.02803 -14.02274 -9.96235 -9.94732 -9.94654 -9.94639 -9.94493 -9.93655 -9.93067 -9.92637 -9.92252 -9.91617 -9.91598 -9.91180 -9.91147 -9.90945 -9.90925 -7.72462 -5.74762 -5.74256 -5.73485 -0.92769 -0.88735 -0.87018 -0.79335 -0.77576 -0.73148 -0.70530 -0.69382 -0.69175 -0.67129 -0.66672 -0.63210 -0.59253 -0.57037 -0.55676 -0.53813 -0.52550 -0.50293 -0.48706 -0.46262 -0.44918 -0.44675 -0.43253 -0.42820 -0.40889 -0.40074 -0.39395 -0.38997 -0.38596 -0.38186 -0.37761 -0.37227 -0.36321 -0.36153 -0.35605 -0.34848 -0.33121 -0.32642 -0.31065 -0.30702 -0.30288 -0.29722 -0.27083 -0.25404 -0.24191 -0.23400 -0.22815 -0.20937 -0.17471 -0.17107 -0.10589 -0.07896 -0.04476 -0.04142 -0.02781 -0.00369 0.01136 0.03639 0.05388 0.06838 0.08052 0.09009 0.10307 0.11186 0.11313 0.12047 0.12482 0.12568 0.12649 0.13984 0.14304 0.14869 0.15402 0.16054 0.16952 0.16991 0.18282 0.19140 0.20037 0.20065 0.20212 0.21551 0.22545 0.23969 0.24379 0.24967 0.26334 0.26867 0.28073 0.28776 0.29899 0.29914 0.30611 0.30856 0.31069 0.31546 0.32924 0.33370 0.33619 0.33812 0.33979 0.34938 0.35878 0.35923 0.36143 0.36382 0.36858 0.37836 0.38075 0.38309 0.39498 0.39516 0.39885 0.40532 0.40626 0.41189 0.41518 0.42619 0.43318 0.43920 0.44333 0.44711 0.46072 0.46501 0.47944 0.48680 0.48951 0.50411 0.51742 0.52244 0.53919 0.54671 0.56697 0.58162 0.60605 0.60944 0.61100 0.61743 0.63012 0.64288 0.64907 0.65307 0.66235 0.66563 0.67017 0.68244 0.69363 0.71114 0.73277 0.75298 0.76175 0.79139 0.82562 0.85168 0.87780 0.89519 0.92460 0.93504 0.94628 0.95234 0.96326 0.97531 0.98229 1.01145 1.01966 1.03005 1.04011 1.04025 1.06959 1.08495 1.08879 1.10356 1.11594 1.12829 1.12989 1.16633 1.17989 1.19451 1.27494 1.29292 1.31311 1.34751 1.38143 1.43920 1.46208 1.48301 1.54383 1.58961 5.07759 5.11967 5.16501 7.39702 22.27218 22.28195 22.50939 22.52222 22.55332 22.56555 22.56999 22.57699 22.59319 22.62608 22.65659 22.70187 22.72399 22.77336 22.77467 31.45279 31.49366 31.53839 31.60857 191.64799 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 33 34 S N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.351578 -0.148343 -0.111395 -0.136587 -0.308993 0.414749 0.562429 -0.331633 -0.314508 -0.443164 0.155708 0.187337 -0.460552 -0.363866 -0.312648 -0.644441 -0.645456 -0.226903 -0.352350 -0.330760 0.241167 0.239034 0.288539 0.245870 0.272061 0.240520 0.240885 0.220647 0.240815 0.220687 0.241015 0.246154 0.252956 0.269447 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 19 20 S N N N N C C C C C C C C C C C C C C C 0.351578 -0.148343 -0.111395 -0.136587 -0.308993 0.414749 0.562429 -0.090465 -0.075473 -0.443164 0.155708 0.187337 -0.172013 -0.117996 -0.040587 0.057610 0.057062 0.019252 -0.099394 -0.061313 0.00000 -3.73509606e+00 -4.18922166e-01 -5.21345882e-06 6.00552532e+02 -5.90045696e+00 2.02847127e+02 -1.34526231e-01 1.86804534e-01 8.76738296e+01 -9.2758 -4.3989 -3.4128 -0.0012 0.0009 0.0014 20.1838 30.9626 44.5103 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 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|A|A|A|A|A|A 19.9126 30.8137 44.4856 70.8963 78.0827 117.9733 137.4685 147.2837 182.1091 193.6816 198.9790 200.3945 259.5762 261.0092 341.9267 345.1193 392.7534 395.4028 425.4170 434.9187 457.2099 471.5090 489.9598 500.0558 529.6641 531.0203 549.2195 565.3933 630.0329 637.1250 664.5212 708.3066 732.1310 736.9564 745.1422 805.5076 815.4122 829.8155 836.0654 866.6212 877.8806 938.2570 939.1927 956.8060 962.9952 972.7091 983.0143 986.9335 1035.6755 1057.0865 1104.5951 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