Gaussian 09 GINC-KIMIK2063 CBGUSER 000264953 EM64L-G09RevD.01 5-Mar-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 170.14579999999995 0 1 AuxInfo=1/0/N:11,12,14,13,9,10,8,6,7,3,5,2,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:29NC3CC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s2;s4;s5;s6s8;s5;s1;s1;s7;s10s13;s3;s3;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8293.inp" -scrdir="/scratch/" chk=000264953.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 000264953 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 14 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 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 11 12 12 12 13 13 14 3 11 12 3 4 6 15 16 5 7 8 10 9 17 13 18 9 19 20 14 21 22 23 24 25 26 27 14 28 29 1.5027 1.493 1.4942 1.512 1.4391 1.378 1.116 1.1149 1.4205 1.432 1.4305 1.4326 1.4223 1.0922 1.3715 1.0924 1.3719 1.0881 1.0891 1.3715 1.0889 1.099 1.1013 1.1037 1.1016 1.1023 1.0994 1.4253 1.0883 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 11 3 3 4 1 1 1 2 2 15 2 2 5 4 4 8 2 2 9 4 4 13 5 5 9 6 6 8 5 5 14 1 1 1 22 22 23 1 1 1 25 25 26 7 7 14 10 10 13 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 11 12 12 4 6 6 2 15 16 15 16 16 5 7 7 8 10 10 9 17 17 13 18 18 9 19 19 8 20 20 14 21 21 22 23 24 23 24 24 25 26 27 26 27 27 14 28 28 13 29 29 110.8901 109.8997 110.2648 120.5814 119.5732 119.8317 110.4444 107.8642 112.7729 108.2259 111.1436 106.1445 118.8896 122.7187 118.3916 119.7233 119.4445 120.8321 120.9443 120.0225 119.0279 121.1068 118.2523 120.6408 120.2037 118.7786 121.0177 120.4058 118.6346 120.9596 120.6282 118.4999 120.872 115.0567 108.8528 108.9273 108.512 108.1351 107.0709 109.1079 108.7249 115.1438 106.8746 108.5189 108.1605 120.2868 120.9471 118.7661 120.1415 121.0352 118.8233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 12 12 12 3 3 3 12 12 12 3 3 3 11 11 11 4 4 4 6 6 6 3 3 6 6 3 3 4 4 2 2 7 7 2 2 5 5 4 4 10 10 4 4 8 8 2 2 17 17 4 4 18 18 5 5 19 19 5 5 21 21 7 7 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 3 3 3 3 3 3 11 11 11 11 11 11 12 12 12 12 12 12 3 3 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 13 13 13 13 9 9 9 9 14 14 14 14 14 14 14 14 2 15 16 2 15 16 22 23 24 22 23 24 25 26 27 25 26 27 1 15 16 1 15 16 5 7 5 7 9 17 9 17 8 10 8 10 13 18 13 18 9 19 9 19 14 21 14 21 8 20 8 20 14 28 14 28 6 20 6 20 13 29 13 29 10 29 10 29 -66.8494 175.0614 58.1798 170.9808 52.8916 -63.99 -62.4075 175.5874 59.1631 59.5492 -62.4558 -178.8802 -61.3534 -177.5723 60.9178 176.1063 59.8874 -61.6225 131.2445 -110.8882 5.294 -50.1046 67.7628 -176.0551 178.2202 -1.8525 -0.4273 179.5001 -178.4879 2.3645 0.1733 -178.9743 0.3276 -179.7763 -179.6029 0.2932 179.8469 -0.2978 -0.2254 179.6299 0.0286 179.9658 -179.8661 0.0711 -0.1495 179.8477 179.7454 -0.2573 0.1913 -179.8696 179.3472 -0.7137 0.0073 179.9992 -179.8446 0.1473 -0.2911 179.7711 179.7731 -0.1646 -0.0719 179.9681 179.9309 -0.0292 0.1447 -179.8944 -179.8474 0.1135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33235 LenC2= 6166 LenP2D= 21085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 4.10D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00247 0.00449 0.00460 0.00884 0.01503 0.01696 0.01716 0.01717 0.01855 0.01902 0.01937 0.01980 0.02015 0.02070 0.02103 0.02121 0.02160 0.02181 0.02277 0.02472 0.04888 0.06420 0.06807 0.06902 0.07229 0.07295 0.10226 0.13561 0.14023 0.15885 0.15989 0.16000 0.16000 0.16000 0.16004 0.16006 0.16028 0.16036 0.16069 0.16135 0.16214 0.17858 0.18158 0.21996 0.22083 0.22528 0.22943 0.23811 0.24834 0.25312 0.27627 0.29977 0.32024 0.32203 0.32574 0.33239 0.33375 0.33493 0.33525 0.33631 0.33746 0.33888 0.34218 0.34689 0.34760 0.34926 0.34958 0.35002 0.35020 0.35203 0.36715 0.38634 0.39466 0.39844 0.41281 0.43332 0.48152 0.48650 0.49517 0.50486 0.50590 RFO step: Lambda=-3.35256793D-07. 1 2 3 0.00164040 0.00000131 0.00000000 0.00000148 0.00000132 0.00000132 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 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 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 2.79602 2.79208 2.78771 2.89313 2.73387 2.64466 2.09623 2.11605 2.74540 2.71725 2.71005 2.71113 2.70000 2.06997 2.64073 2.06904 2.63549 2.07244 2.07077 2.63764 2.07289 2.11610 2.08751 2.08487 2.08748 2.08812 2.11662 2.70265 2.07089 2.07042 1.96291 1.96918 1.95832 2.10776 2.09211 2.08272 1.98270 1.88072 1.93558 1.89343 1.91485 1.85106 2.07736 2.14667 2.05909 2.08743 2.08406 2.11169 2.12062 2.05419 2.10837 2.11701 2.08845 2.07771 2.09896 2.07620 2.10801 2.09915 2.08398 2.10005 2.11312 2.06918 2.10088 1.96987 1.91565 1.91624 1.88763 1.88427 1.88813 1.91731 1.90979 1.98305 1.88428 1.88701 1.87962 2.10238 2.09422 2.08659 2.09066 2.10196 2.09056 -1.31575 2.86931 0.85047 2.73078 0.63266 -1.38618 -1.14459 3.03172 0.95841 1.09775 -1.00911 -3.08243 -0.99819 -3.06391 1.11801 3.04595 0.98023 -1.12104 2.84656 -1.34570 0.66915 -0.33218 1.75875 -2.50959 3.12069 -0.00909 0.01604 -3.11373 -3.12033 0.01770 -0.01534 3.12269 -0.00569 -3.14148 3.12468 -0.01111 3.13859 0.00302 0.00870 -3.12687 -0.00575 3.14085 3.12994 -0.00664 0.00572 -3.13870 -3.12998 0.00878 0.00384 -3.13805 -3.13408 0.00722 -0.00066 -3.14134 3.13495 -0.00573 0.00688 -3.13441 -3.13981 0.00208 0.00248 3.14101 -3.13623 0.00230 -0.00510 3.13953 3.13558 -0.00297 0.00010 0.00007 0.00010 0.00004 -0.00016 0.00010 0.00001 0.00002 0.00007 -0.00007 -0.00008 -0.00006 -0.00009 -0.00002 0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00004 -0.00003 -0.00002 0.00003 -0.00010 -0.00001 -0.00002 0.00006 0.00001 -0.00007 -0.00003 0.00004 -0.00001 0.00011 -0.00003 -0.00005 -0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00005 0.00006 0.00001 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00001 0.00003 0.00001 0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00004 0.00002 0.00000 0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00016 -0.00016 0.00010 -0.00031 0.00014 0.00000 0.00010 0.00013 -0.00017 -0.00018 -0.00015 -0.00022 -0.00003 0.00004 0.00000 0.00005 -0.00002 -0.00003 0.00003 -0.00001 0.00010 -0.00004 -0.00003 -0.00002 -0.00003 0.00012 -0.00021 -0.00001 -0.00003 0.00032 0.00025 0.00016 -0.00003 0.00001 0.00001 0.00036 0.00007 -0.00011 -0.00005 -0.00023 -0.00007 0.00003 -0.00001 -0.00001 -0.00006 -0.00006 0.00012 -0.00001 -0.00026 0.00026 0.00002 0.00014 -0.00017 0.00004 0.00003 -0.00007 -0.00001 0.00013 -0.00011 0.00005 0.00006 -0.00012 -0.00001 0.00012 0.00014 -0.00025 -0.00012 0.00011 0.00004 0.00025 0.00007 0.00010 -0.00024 -0.00023 0.00001 -0.00016 0.00015 -0.00002 -0.00012 0.00014 0.00015 -0.00006 0.00004 -0.00058 -0.00080 -0.00070 -0.00051 -0.00027 -0.00057 0.00026 0.00050 0.00020 0.00097 0.00066 0.00073 0.00015 -0.00015 -0.00008 0.00210 0.00239 0.00216 0.00185 0.00213 0.00190 0.00021 -0.00005 0.00046 0.00020 0.00010 -0.00002 -0.00016 -0.00027 -0.00045 -0.00019 -0.00021 0.00005 0.00021 0.00033 -0.00004 0.00007 0.00014 0.00028 -0.00013 0.00002 -0.00002 -0.00008 0.00024 0.00018 -0.00017 -0.00027 -0.00005 -0.00016 0.00001 0.00005 -0.00011 -0.00007 0.00017 0.00028 0.00002 0.00013 -0.00001 -0.00001 0.00004 0.00005 0.00002 0.00002 -0.00002 -0.00002 0.00029 0.00031 0.00035 -0.00002 -0.00014 0.00013 0.00000 0.00002 0.00010 -0.00003 -0.00006 -0.00002 -0.00004 -0.00001 0.00005 -0.00001 0.00003 0.00000 -0.00002 0.00004 -0.00001 -0.00001 0.00000 -0.00010 -0.00006 -0.00002 0.00002 -0.00006 0.00000 -0.00001 -0.00006 -0.00023 -0.00068 -0.00012 0.00011 -0.00001 0.00025 -0.00002 -0.00023 0.00004 0.00009 -0.00016 0.00004 -0.00002 -0.00003 -0.00004 -0.00003 0.00006 -0.00003 -0.00009 0.00012 0.00004 0.00008 -0.00011 0.00001 -0.00004 0.00003 0.00002 0.00003 -0.00005 0.00003 0.00005 -0.00009 -0.00005 -0.00014 -0.00007 0.00004 0.00012 0.00011 0.00014 -0.00002 -0.00023 0.00002 0.00007 0.00003 -0.00001 -0.00009 0.00011 -0.00001 -0.00007 0.00008 0.00007 -0.00013 0.00019 0.00125 0.00106 0.00138 0.00001 0.00009 0.00008 -0.00094 -0.00086 -0.00086 -0.00111 -0.00120 -0.00107 -0.00025 -0.00034 -0.00021 -0.00001 0.00016 0.00004 -0.00044 -0.00027 -0.00038 -0.00047 -0.00023 -0.00005 0.00019 0.00043 0.00018 0.00000 -0.00024 0.00004 -0.00008 -0.00019 -0.00031 0.00008 0.00002 0.00032 0.00026 0.00001 -0.00004 0.00014 0.00008 0.00010 0.00015 -0.00002 0.00003 0.00005 -0.00020 0.00031 0.00005 -0.00011 -0.00015 -0.00005 -0.00009 -0.00006 0.00020 0.00000 0.00025 0.00011 -0.00001 0.00006 -0.00006 -0.00011 0.00001 -0.00007 0.00005 0.00018 0.00015 0.00019 0.00008 -0.00045 0.00026 0.00000 0.00011 0.00023 -0.00020 -0.00024 -0.00018 -0.00027 -0.00003 0.00009 -0.00001 0.00009 -0.00002 -0.00005 0.00006 -0.00002 0.00009 -0.00004 -0.00013 -0.00009 -0.00005 0.00014 -0.00027 -0.00001 -0.00004 0.00026 0.00003 -0.00051 -0.00015 0.00013 0.00000 0.00061 0.00005 -0.00034 0.00000 -0.00014 -0.00022 0.00007 -0.00003 -0.00004 -0.00010 -0.00008 0.00018 -0.00004 -0.00034 0.00039 0.00006 0.00022 -0.00028 0.00005 -0.00002 -0.00003 0.00001 0.00016 -0.00017 0.00009 0.00012 -0.00020 -0.00006 -0.00002 0.00007 -0.00020 0.00001 0.00023 0.00018 0.00023 -0.00015 0.00012 -0.00017 -0.00020 0.00000 -0.00026 0.00026 -0.00002 -0.00019 0.00021 0.00022 -0.00019 0.00023 0.00067 0.00026 0.00068 -0.00050 -0.00018 -0.00049 -0.00067 -0.00036 -0.00066 -0.00015 -0.00054 -0.00034 -0.00009 -0.00049 -0.00029 0.00210 0.00254 0.00220 0.00141 0.00186 0.00152 -0.00027 -0.00028 0.00041 0.00040 0.00052 0.00017 -0.00016 -0.00051 -0.00041 -0.00027 -0.00039 -0.00026 0.00029 0.00035 0.00027 0.00033 0.00015 0.00024 0.00001 0.00010 0.00008 0.00007 0.00022 0.00021 -0.00011 -0.00047 0.00026 -0.00010 -0.00010 -0.00011 -0.00016 -0.00016 0.00012 0.00048 0.00002 0.00038 0.00009 -0.00002 0.00010 -0.00001 -0.00008 0.00003 -0.00008 0.00003 2.79620 2.79222 2.78790 2.89320 2.73342 2.64492 2.09623 2.11616 2.74563 2.71704 2.70982 2.71095 2.69974 2.06994 2.64082 2.06904 2.63557 2.07242 2.07073 2.63771 2.07287 2.11619 2.08747 2.08474 2.08740 2.08806 2.11676 2.70237 2.07088 2.07037 1.96317 1.96921 1.95781 2.10761 2.09224 2.08272 1.98331 1.88077 1.93524 1.89343 1.91472 1.85084 2.07743 2.14664 2.05905 2.08733 2.08397 2.11187 2.12058 2.05384 2.10875 2.11707 2.08867 2.07743 2.09901 2.07618 2.10798 2.09916 2.08414 2.09989 2.11321 2.06930 2.10067 1.96982 1.91562 1.91630 1.88743 1.88428 1.88835 1.91750 1.91002 1.98289 1.88440 1.88683 1.87942 2.10237 2.09397 2.08684 2.09064 2.10177 2.09077 -1.31553 2.86911 0.85070 2.73145 0.63292 -1.38550 -1.14509 3.03154 0.95793 1.09708 -1.00947 -3.08308 -0.99833 -3.06445 1.11766 3.04586 0.97974 -1.12133 2.84866 -1.34316 0.67135 -0.33077 1.76060 -2.50807 3.12042 -0.00937 0.01645 -3.11334 -3.11980 0.01787 -0.01550 3.12217 -0.00610 3.14143 3.12428 -0.01137 3.13888 0.00336 0.00897 -3.12654 -0.00560 3.14110 3.12995 -0.00654 0.00580 -3.13863 -3.12976 0.00899 0.00373 -3.13852 -3.13382 0.00711 -0.00077 -3.14145 3.13479 -0.00589 0.00700 -3.13393 -3.13980 0.00246 0.00257 3.14098 -3.13613 0.00229 -0.00518 3.13957 3.13550 -0.00294 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000033 0.005607 0.001640 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.927273e-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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 11 12 12 12 13 13 14 3 11 12 3 4 6 15 16 5 7 8 10 9 17 13 18 9 19 20 14 21 22 23 24 25 26 27 14 28 29 1.4796 1.4775 1.4752 1.531 1.4467 1.3995 1.1093 1.1198 1.4528 1.4379 1.4341 1.4347 1.4288 1.0954 1.3974 1.0949 1.3946 1.0967 1.0958 1.3958 1.0969 1.1198 1.1047 1.1033 1.1046 1.105 1.1201 1.4302 1.0959 1.0956 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 3 3 11 3 3 4 1 1 1 2 2 15 2 2 5 4 4 8 2 2 9 4 4 13 5 5 9 6 6 8 5 5 14 1 1 1 22 22 23 1 1 1 25 25 26 7 7 14 10 10 13 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 11 12 12 4 6 6 2 15 16 15 16 16 5 7 7 8 10 10 9 17 17 13 18 18 9 19 19 8 20 20 14 21 21 22 23 24 23 24 24 25 26 27 26 27 27 14 28 28 13 29 29 112.4665 112.8259 112.2035 120.7656 119.8693 119.3313 113.6003 107.7573 110.9006 108.4855 109.713 106.0581 119.024 122.9954 117.9773 119.6007 119.4077 120.9908 121.5028 117.6963 120.8006 121.2956 119.6593 119.0442 120.2618 118.9572 120.7803 120.2722 119.4035 120.3243 121.0729 118.5555 120.3714 112.8654 109.7585 109.7923 108.1533 107.961 108.1816 109.854 109.4228 113.6203 107.9612 108.1176 107.6941 120.4572 119.9902 119.5525 119.7862 120.4335 119.78 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 11 12 12 12 3 3 3 12 12 12 3 3 3 11 11 11 4 4 4 6 6 6 3 3 6 6 3 3 4 4 2 2 7 7 2 2 5 5 4 4 10 10 4 4 8 8 2 2 17 17 4 4 18 18 5 5 19 19 5 5 21 21 7 7 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 3 3 3 3 3 3 11 11 11 11 11 11 12 12 12 12 12 12 3 3 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 13 13 13 13 9 9 9 9 14 14 14 14 14 14 14 2 15 16 2 15 16 22 23 24 22 23 24 25 26 27 25 26 27 1 15 16 1 15 16 5 7 5 7 9 17 9 17 8 10 8 10 13 18 13 18 9 19 9 19 14 21 14 21 8 20 8 20 14 28 14 28 6 20 6 20 13 29 13 29 10 29 10 -75.3871 164.3992 48.7283 156.4623 36.2486 -79.4222 -65.5804 173.705 54.913 62.8967 -57.8179 -176.6099 -57.192 -175.549 64.057 174.5202 56.1631 -64.2308 163.0958 -77.1031 38.3394 -19.0323 100.7688 -143.7888 178.8021 -0.5206 0.9189 -178.4038 -178.7816 1.0143 -0.8791 178.9168 -0.326 180.0067 179.0307 -0.6365 179.8279 0.1729 0.4985 -179.1565 -0.3296 179.9577 179.3323 -0.3804 0.3279 -179.8345 -179.3346 0.503 0.2202 -179.7969 -179.5694 0.4134 -0.0378 -179.9854 179.6193 -0.3283 0.3944 -179.5883 -179.8981 0.1192 0.1419 179.9664 -179.6928 0.1318 -0.2922 179.882 179.6556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.14579999999995 AuxInfo=1/0/N:11,12,14,13,9,10,8,6,7,3,5,2,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:29NC3CC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s2;s4;s5;s6s8;s5;s1;s1;s7;s10s13;s3;s3;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.476212 0.000000 1.502717 1.512009 0.000000 3.672304 1.439147 2.563484 0.000000 4.823491 2.462615 3.854492 1.420547 0.000000 2.938780 1.378028 2.498356 2.437867 2.811383 0.000000 4.175833 2.519877 2.984286 1.432036 2.450155 3.763441 0.000000 5.063791 2.825172 4.336621 2.465662 1.430531 2.424836 3.763078 0.000000 4.298061 2.436667 3.818211 2.825414 2.429607 1.422252 4.256662 1.371863 0.000000 6.061978 3.773706 5.027242 2.463962 1.432601 4.243957 2.805747 2.489875 3.739849 0.000000 1.493034 2.994869 2.467254 3.818573 4.855794 3.510737 4.188795 5.184965 4.621050 5.944758 0.000000 1.494191 3.789695 2.453424 4.927187 6.182857 4.299329 5.172082 6.494292 5.701041 7.368155 2.450945 0.000000 5.516799 3.769155 4.355701 2.441583 2.817101 4.879316 1.371549 4.247618 5.075796 2.424029 5.375334 6.502161 0.000000 6.344933 4.268952 5.224503 2.830231 2.436282 5.076728 2.425816 3.742535 4.865703 1.371526 6.160395 7.502101 1.425338 0.000000 2.128955 2.141746 1.115979 3.212472 4.414579 2.838292 3.640001 4.784497 4.158667 5.598034 3.417363 2.615547 4.969356 5.821499 0.000000 2.190480 2.178376 1.114909 2.655899 4.071208 3.425578 2.493011 4.866697 4.614162 5.004803 2.752232 2.780568 3.803428 4.903102 1.783358 0.000000 2.702109 2.144329 2.696562 3.433045 3.903408 1.092250 4.658900 3.402387 2.173336 5.336002 3.502283 3.901345 5.860376 6.147722 2.832183 3.777342 0.000000 3.757448 2.738301 2.598873 2.173683 3.432324 4.107145 1.092355 4.634781 4.891971 3.898079 3.849005 4.497303 2.145119 3.423281 3.229412 1.765785 4.822799 0.000000 6.118821 3.913252 5.424694 3.442863 2.174672 3.420125 4.622881 1.088123 2.145801 2.702796 6.169404 7.561440 4.867787 4.069206 5.848419 5.934224 4.309209 5.573905 0.000000 4.941672 3.406940 4.664492 3.914147 3.426664 2.166455 5.345625 2.146010 1.089096 4.632495 5.292683 6.293437 6.143116 5.842564 4.904227 5.556853 2.474196 5.961129 2.492846 0.000000 6.956258 4.634367 5.983116 3.440765 2.174122 4.862871 3.894608 2.699052 4.065244 1.088919 6.812348 8.313821 3.420269 2.144645 6.520720 6.046195 5.934392 4.986914 2.453987 4.776716 0.000000 2.197027 3.481740 2.808755 3.997783 5.133105 4.292844 3.983410 5.720393 5.367470 6.032625 1.099037 2.769868 5.061233 6.004885 3.795498 2.637571 4.438220 3.476460 6.701833 6.148522 6.967468 0.000000 2.122420 3.941680 3.414963 4.844349 5.778661 4.195748 5.277232 5.942440 5.250346 6.889672 1.101299 2.701829 6.434708 7.168824 4.235413 3.778650 3.969841 4.938748 6.872178 5.757216 7.695705 1.785871 0.000000 2.125177 2.612164 2.693612 3.256657 4.062859 2.985250 3.839241 4.309785 3.851915 5.140350 1.103715 3.404588 4.927128 5.498065 3.723892 3.068916 3.198510 3.793231 5.232206 4.536682 5.926478 1.783591 1.773327 0.000000 2.126918 4.032880 2.696133 5.252580 6.483806 4.423381 5.567021 6.715811 5.839756 7.713223 3.402995 1.101607 6.917448 7.895659 2.377775 3.148240 3.907094 4.908426 7.778291 6.366353 8.642057 3.796255 3.680411 4.231298 0.000000 2.122537 4.585309 3.406082 5.765501 6.943002 4.894694 6.085233 7.132306 6.244519 8.158658 2.679275 1.102302 7.399432 8.352948 3.623644 3.790239 4.350004 5.450930 8.165214 6.715471 9.063587 3.087450 2.458644 3.678785 1.770192 0.000000 2.199348 4.223851 2.781124 5.129850 6.481261 4.998198 5.065711 7.005975 6.381738 7.527431 2.787436 1.099370 6.316024 7.460072 3.008882 2.653311 4.776637 4.219247 8.086025 7.085971 8.535773 2.657408 3.146405 3.800604 1.786468 1.783001 0.000000 6.139641 4.661414 5.000874 3.434794 3.905165 5.858830 2.144923 5.335679 6.143736 3.396709 5.950380 6.957456 1.088290 2.170008 5.583959 4.253447 6.793229 2.487932 5.934649 7.217340 4.304292 5.457930 6.999370 5.628880 7.394786 7.866107 6.606291 0.000000 7.399049 5.357255 6.281176 3.918372 3.431900 6.142881 3.398506 4.632930 5.841096 2.145938 7.150693 8.527096 2.170748 1.088432 6.865456 5.891401 7.220373 4.306203 4.778305 6.770159 2.491432 6.922577 8.144534 6.482497 8.934710 9.378043 8.426081 2.473807 0.000000 1.2235560 0.4771472 0.3749432 -9.90511 -9.90096 -9.90075 -9.90007 -9.89948 -9.89907 -9.89725 -9.89661 -9.89161 -0.83123 -0.79653 -0.74783 -0.70934 -0.67008 -0.66301 -0.63139 -0.61996 -0.56102 -0.55373 -0.54387 -0.50778 -0.46251 -0.45086 -0.44145 -0.41730 -0.41342 -0.40217 -0.38746 -0.38054 -0.37017 -0.35968 -0.35160 -0.34735 -0.34179 -0.32892 -0.31953 -0.31715 -0.31161 -0.28949 -0.28728 -0.27947 -0.24852 -0.21970 -0.19096 -0.16531 -0.06280 -0.03464 -0.00688 0.05562 0.07758 0.09888 0.10317 0.11228 0.11827 0.12583 0.13096 0.13535 0.13700 0.14401 0.15133 0.15384 0.16122 0.16822 0.17390 0.19520 0.19970 0.20081 0.21084 0.21582 0.23198 0.23470 0.23936 0.24744 0.25606 0.26082 0.26905 0.27598 0.28659 0.30541 0.30840 0.31451 0.32160 0.32781 0.33084 0.34815 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0.38747 -1.05277 -0.18518 -1.49620 0.38140 0.19688 0.77770 0.16704 -2.43625 -0.70308 -0.68124 0.25807 0.42720 -0.96441 -1.17445 0.93166 -0.39472 -0.47122 -0.20985 -0.23476 -0.51453 0.43251 0.75661 -1.00155 -0.39595 0.24742 -0.53287 0.50019 0.00499 -0.46918 0.03518 -0.19807 -1.77409 0.20011 -1.39263 0.79953 2.09506 -1.13479 0.32234 1.13431 -0.29885 -0.00771 -1.81342 1.38251 -0.88446 2.13141 -0.04188 -0.06601 -0.08812 0.00528 0.03064 -0.08690 0.01125 0.02670 -0.02564 0.00755 -0.03569 0.08088 0.04666 0.00022 0.00318 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15956 0.83075 0.84538 0.75860 0.89114 1.18291 0.88755 0.08140 0.41270 0.04530 1.17435 0.81381 0.75526 0.38446 0.90154 0.92856 0.77158 -0.19051 -0.10044 0.21913 1.17431 0.81408 0.72552 0.69848 0.83687 0.91707 0.88755 0.06993 0.20899 0.16942 1.17431 0.81373 0.75206 0.47053 0.91913 0.92302 0.78237 -0.09356 -0.09182 0.20081 1.17432 0.81378 0.75599 0.42947 0.91886 0.92699 0.77611 -0.21032 -0.16685 0.19162 1.17435 0.81399 0.75110 0.55558 0.94078 0.92830 0.76282 0.19029 0.03793 0.22869 1.17434 0.81395 0.75235 0.52549 0.94036 0.92297 0.76966 0.13665 0.11009 0.24224 1.17434 0.81398 0.75252 0.54832 0.94100 0.91968 0.77180 0.18254 0.10753 0.24747 1.17437 0.81410 0.75349 0.51588 0.92232 0.94290 0.76159 -0.03750 0.15586 0.23772 1.17435 0.81397 0.75359 0.53718 0.91920 0.94368 0.76568 0.12274 0.15292 0.24502 1.17428 0.81432 0.73351 0.69260 0.94931 0.93632 0.79691 0.22821 0.21315 0.09419 1.17429 0.81430 0.73551 0.68042 0.84115 0.90420 0.93418 0.13635 0.19007 0.21679 1.17437 0.81408 0.75298 0.52581 0.91941 0.94100 0.76456 -0.00621 0.15411 0.23740 1.17437 0.81412 0.75377 0.52291 0.92988 0.93005 0.76523 0.13627 -0.02001 0.23995 0.50996 0.26335 0.51738 0.28978 0.51449 0.21936 0.52006 0.25987 0.51989 0.23899 0.51968 0.25107 0.51965 0.24034 0.51592 0.28881 0.51471 0.26104 0.51199 0.23591 0.51482 0.25677 0.51410 0.25813 0.51627 0.28819 0.51976 0.25033 0.51969 0.24960 0.3396 0.9750 0.1376 1.0415 -75.3571 -76.5446 -86.6875 3.3000 -1.9729 -0.4794 4.1726 2.9851 -7.1578 3.3000 -1.9729 -0.4794 -40.2285 -13.8640 -6.0167 -19.3988 6.9852 5.7606 5.3087 -2.2495 -1.9191 0.9695 -2633.2214 -970.9139 -288.3475 -23.6253 -23.2620 -64.8169 -22.0627 0.4050 -26.0721 -617.4942 -522.0407 -250.3460 -6.2817 -10.4980 -12.8163 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 0 170.14579999999995 AuxInfo=1/0/N:11,12,14,13,9,10,8,6,7,3,5,2,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:29NC3CC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s2;s4;s5;s6s8;s5;s1;s1;s7;s10s13;s3;s3;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.519296 0.000000 1.479590 1.530976 0.000000 3.848076 1.446700 2.588968 0.000000 5.003022 2.498605 3.911325 1.452801 0.000000 2.855576 1.399492 2.537043 2.456645 2.837634 0.000000 4.447351 2.534989 3.014890 1.437905 2.477535 3.792576 0.000000 5.154227 2.863147 4.393624 2.495101 1.434098 2.448559 3.791459 0.000000 4.274069 2.467731 3.865236 2.855154 2.453062 1.428780 4.291775 1.394640 0.000000 6.294736 3.807774 5.082014 2.493143 1.434669 4.272221 2.831910 2.496735 3.767722 0.000000 1.477503 3.150604 2.458253 4.342605 5.373682 3.339314 4.953569 5.456348 4.590078 6.628290 0.000000 1.475194 3.796795 2.461472 5.035778 6.286541 4.200814 5.391458 6.511395 5.624427 7.523060 2.450825 0.000000 5.840222 3.808928 4.412261 2.471408 2.846745 4.927394 1.397413 4.280781 5.125090 2.444773 6.270311 6.773466 0.000000 6.646509 4.315522 5.287724 2.869291 2.464458 5.126387 2.454441 3.775200 4.917378 1.395780 7.010760 7.735188 1.430178 0.000000 2.102571 2.156688 1.109275 2.991141 4.304664 3.116309 3.209887 4.851291 4.379707 5.385464 3.381597 2.522083 4.543969 5.489598 0.000000 2.150621 2.180430 1.119764 2.759808 4.173313 3.381991 2.715900 4.905808 4.595846 5.145447 2.654394 2.903421 4.046816 5.104121 1.780880 0.000000 2.428983 2.140899 2.694995 3.439131 3.932933 1.095381 4.670578 3.442849 2.200921 5.367448 2.933076 3.664306 5.896672 6.193317 3.244002 3.656733 0.000000 4.074811 2.779903 2.654199 2.196465 3.474874 4.167466 1.094891 4.684206 4.952809 3.926580 4.644699 4.788029 2.153403 3.440848 2.733378 2.095210 4.861639 0.000000 6.218132 3.959823 5.490300 3.483894 2.186844 3.449249 4.662120 1.096689 2.170983 2.717265 6.459094 7.581366 4.908138 4.108576 5.925895 5.982828 4.359313 5.630395 0.000000 4.873421 3.448610 4.723007 3.950770 3.450282 2.186219 5.387530 2.165415 1.095807 4.658795 5.107025 6.175092 6.196085 5.894731 5.224719 5.524334 2.527711 6.031550 2.509137 0.000000 7.180172 4.678911 6.047712 3.480000 2.183126 4.898555 3.928811 2.710519 4.099469 1.096927 7.462954 8.455583 3.444676 2.167874 6.364700 6.177055 5.978992 5.023496 2.468118 4.806055 0.000000 2.173182 3.696348 2.812167 4.658970 5.796063 4.188487 4.973401 6.097251 5.412682 6.912902 1.119792 2.783396 6.223686 7.099765 3.709771 2.543975 3.953696 4.509187 7.107595 6.030786 7.809058 0.000000 2.122923 4.070565 3.408063 5.344212 6.286260 3.977859 6.035479 6.189066 5.164444 7.589756 1.104661 2.689639 7.358196 8.054942 4.208707 3.707103 3.313957 5.729607 7.140440 5.484090 8.368947 1.801390 0.000000 2.122294 2.797323 2.674848 3.871364 4.688682 2.797807 4.665780 4.659985 3.843647 5.938902 1.103264 3.402186 5.896749 6.451770 3.730916 2.894080 2.585450 4.591659 5.601697 4.347921 6.689740 1.798071 1.788303 0.000000 2.122104 3.956407 2.698376 5.135296 6.363718 4.361071 5.464113 6.598971 5.741735 7.572949 3.403260 1.104647 6.815176 7.770985 2.297479 3.306547 3.863757 4.868681 7.654925 6.291385 8.498925 3.808246 3.674834 4.227239 0.000000 2.116908 4.590063 3.408732 5.921166 7.083938 4.728830 6.397211 7.140360 6.107483 8.383127 2.671032 1.104983 7.788696 8.691583 3.560133 3.880781 3.982187 5.842192 8.173941 6.497319 9.266476 3.097185 2.433438 3.668565 1.787188 0.000000 2.180556 4.305488 2.815700 5.361036 6.717511 4.961366 5.441326 7.133010 6.386283 7.841344 2.804586 1.120067 6.767012 7.869894 2.866942 2.825605 4.572251 4.664394 8.223029 7.034575 8.836649 2.673524 3.144991 3.817874 1.801195 1.796628 0.000000 6.482195 4.696400 5.046254 3.462717 3.942580 5.906884 2.164398 5.376600 6.197077 3.432638 6.911293 7.263820 1.095869 2.189151 5.084148 4.513642 6.825266 2.476757 5.985368 7.275289 4.344988 6.719541 8.013750 6.641516 7.291182 8.315704 7.105917 0.000000 7.726621 5.411135 6.354829 3.964836 3.459287 6.196023 3.441365 4.661879 5.892147 2.167445 8.063939 8.790844 2.191411 1.095617 6.521203 6.113362 7.271024 4.335672 4.809869 6.819095 2.505364 8.102228 9.114090 7.491928 8.812674 9.761643 8.880372 2.514849 0.000000 1.2999631 0.4352332 0.3475456 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= 167 167 168 168 168 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 6555 NPrTT= 33235 LenC2= 6131 LenP2D= 20865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 4.23D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -558.127460112527 -558.214763933064 -0.087303820537 -558.342921579776 -0.128157646712 -558.341647053819 0.001274525956 -558.346189237983 -0.004542184164 -558.346579339837 -0.000390101854 -558.346596445224 -0.000017105388 -558.346600451340 -0.000004006115 -558.346649972518 -0.000049521178 -558.346650053278 -0.000000080761 -558.346650054833 -0.000000001554 -558.346650104243 -0.000000049411 -558.346650106927 -0.000000002684 -558.346650107026 -0.000000000099 -558.346650107059 -0.000000000033 -558.346650107068 -0.000000000010 -558.346650107 16 5.558298951607e+02 -2.976634444234e+03 1.022334737343e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 402653184 MDV= 296905457 LenX= 296905457 LenY= 296876116 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.33612928e-01 3.83576967e-01 5.41228812e-02 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 7 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 1 0.000612130 0.018156643 -0.001765906 -0.002439743 0.018145490 -0.001736100 0.009159624 -0.006432972 -0.003282243 0.011277603 0.006699924 -0.002714883 -0.014728616 -0.011475942 0.003302976 0.003693409 -0.015719444 -0.000708410 0.016829653 -0.002773618 -0.003172708 -0.014848546 0.006692362 0.002539878 0.014398601 -0.008777875 -0.002057797 0.003637922 -0.015578407 -0.000155277 0.000569986 -0.017216982 -0.003260948 0.000978026 -0.017772198 0.000568864 -0.014077777 0.007581302 0.002609142 -0.006125319 0.015573536 0.000491409 0.001835012 0.001068875 0.004719922 0.005042906 -0.001067883 0.001605434 0.002641001 0.001867134 -0.000096735 -0.002957125 0.003196104 0.000115942 -0.004451499 -0.003512960 0.000912936 -0.000259709 -0.004699867 0.000103161 -0.004001671 -0.003288248 0.000905201 -0.001315778 0.011403003 -0.000801453 0.002486128 0.000223656 0.000946342 -0.000390517 0.000537279 -0.000226543 -0.000523075 0.000243714 -0.002838347 0.001275292 0.000301021 0.001848081 -0.003491100 0.010520885 0.001368827 0.000126909 0.005179148 -0.000063317 -0.004953727 0.000926320 0.000842554 0.018156643 0.007104825 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -558.353446299056 -558.353944742265 -0.000498443209 -558.353943773592 0.000000968673 -558.353946329210 -0.000002555618 -558.353976305660 -0.000029976450 -558.353976032374 0.000000273286 -558.353976490755 -0.000000458381 -558.353976528171 -0.000000037416 -558.353976539295 -0.000000011124 -558.353976540362 -0.000000001068 -558.353976540400 -0.000000000038 -558.353976540398 0.000000000002 -558.353976540 12 5.553658241211e+02 -2.953316810897e+03 1.010943671711e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 402653184 MDV= 296905457 LenX= 296905457 LenY= 296876116 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= 14535 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 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 -13.991357 -9.924160 -9.912398 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1.128613 1.169291 1.216584 1.670811 1.372618 1.424299 1.418890 1.562799 1.149115 1.364584 1.261087 1.234633 1.245270 1.220032 1.310068 1.251151 1.155018 1.223432 1.150733 1.128988 1.336437 1.189798 1.295661 1.177229 1.121915 1.388839 1.271103 1.395212 1.291966 1.266161 1.183570 1.204309 1.164691 1.382405 1.475888 1.436613 1.304942 1.297354 1.774389 1.448967 1.316619 1.506277 1.426870 1.718916 1.756099 1.610555 1.642426 2.026206 2.279357 2.105471 1.534614 1.864770 1.825761 1.621654 2.173116 1.796843 2.037728 1.837731 2.371357 1.527727 2.048858 1.701479 1.948610 1.746074 1.969871 1.964837 1.995276 1.935704 1.936203 2.604182 2.188735 2.513101 3.164525 2.514424 2.588377 2.718469 2.660617 1.937048 2.388006 2.173353 2.352020 2.954319 2.857344 3.022774 2.985369 2.941486 2.954478 2.918836 2.892674 2.929356 2.710815 2.688805 2.811759 2.799672 2.549588 2.623551 2.653885 2.597420 2.602932 2.559697 2.863664 3.132226 2.596042 2.750342 2.831833 2.773410 3.149645 2.926153 2.933389 3.678750 57.410252 57.406599 57.386624 57.399259 57.409527 57.396857 57.408304 57.402011 57.400237 57.402064 57.399769 57.388993 57.378604 80.071494 5.553658241211D+02 PT1731.100S Mon Mar 5 19:15:59 2018 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 N 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 H -0.095279 0.342247 -0.502222 0.149421 0.390008 -0.383825 -0.388099 -0.459184 -0.240731 -0.428329 -0.632787 -0.627271 -0.277498 -0.246542 0.226693 0.192848 0.266152 0.220062 0.241121 0.229249 0.240007 0.195269 0.224251 0.252106 0.228406 0.227769 0.195542 0.229910 0.230707 0.00000 -9.90884 -9.90695 -9.90421 -9.90344 -9.90273 -9.90240 -9.89996 -9.89908 -9.89210 -0.83844 -0.78844 -0.74005 -0.70568 -0.66504 -0.65939 -0.63569 -0.62048 -0.55886 -0.55048 -0.54078 -0.50577 -0.45836 -0.45011 -0.43613 -0.42073 -0.41635 -0.40323 -0.38312 -0.37901 -0.36672 -0.35921 -0.35340 -0.34277 -0.34121 -0.32972 -0.32327 -0.32127 -0.31746 -0.28855 -0.28333 -0.28136 -0.24492 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31.53374 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 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 -13.99136 -9.92416 -9.91240 -9.91161 -9.91144 -9.90884 -9.90695 -9.90421 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15938 0.83096 0.82995 0.73160 0.89016 1.19105 0.93238 0.07090 0.40005 0.07303 1.17439 0.81383 0.75416 0.41286 0.89776 0.91807 0.76295 -0.17879 -0.07904 0.22627 1.17430 0.81413 0.72608 0.68698 0.81609 0.89520 0.93233 0.04284 0.17298 0.19917 1.17434 0.81376 0.74872 0.50824 0.91375 0.91253 0.77916 -0.11348 -0.10231 0.20833 1.17436 0.81381 0.75574 0.44096 0.91647 0.91880 0.76859 -0.21996 -0.18218 0.20532 1.17437 0.81400 0.75023 0.57379 0.95205 0.91349 0.75175 0.17939 0.04647 0.24392 1.17436 0.81399 0.75089 0.55418 0.93554 0.91830 0.76264 0.10453 0.11216 0.25682 1.17438 0.81402 0.75179 0.56149 0.93697 0.91384 0.76419 0.18343 0.10043 0.25372 1.17440 0.81412 0.75277 0.53027 0.91936 0.93552 0.75344 -0.03677 0.15355 0.25106 1.17439 0.81400 0.75296 0.55313 0.91917 0.93365 0.75804 0.10694 0.16160 0.25231 1.17429 0.81433 0.73261 0.69817 0.95224 0.93503 0.78918 0.22893 0.22303 0.08946 1.17430 0.81433 0.73439 0.68588 0.85410 0.90372 0.91465 0.14799 0.19022 0.19984 1.17441 0.81411 0.75311 0.53534 0.91647 0.93233 0.75619 -0.01322 0.14529 0.24767 1.17441 0.81415 0.75363 0.53166 0.93227 0.91678 0.75809 0.13445 -0.01446 0.24547 0.51158 0.26044 0.51183 0.29712 0.51047 0.20816 0.51857 0.24945 0.51608 0.24746 0.51657 0.25840 0.51613 0.24835 0.50870 0.30211 0.51354 0.26337 0.51280 0.23570 0.51357 0.25820 0.51312 0.26416 0.50935 0.30335 0.51643 0.25899 0.51625 0.25691 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 N 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 H -0.109451 0.297544 -0.460092 0.156964 0.408074 -0.399464 -0.383402 -0.454244 -0.247729 -0.426195 -0.637277 -0.619430 -0.261701 -0.246434 0.227975 0.191049 0.281375 0.231982 0.236461 0.225029 0.235523 0.189191 0.223093 0.251497 0.228227 0.222714 0.187300 0.224578 0.226841 0.00000 2.83946856e-01 3.63138055e-01 8.45662795e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7217 0.9230 0.2149 1.1912 -73.1716 -76.7693 -87.7994 2.6184 0.3930 -2.1402 6.0752 2.4775 -8.5526 2.6184 0.3930 -2.1402 -27.5251 -17.8428 -8.4171 -17.1636 0.8672 1.8002 8.0954 -2.9411 -2.5925 -0.4799 -2878.7039 -946.4722 -264.8844 -21.0861 -65.2540 -37.1003 30.9627 -81.8975 44.0966 -660.5991 -588.7287 -238.2931 -2.2489 -21.5593 -0.2052 0 -558.3539765 5.934E-9 6.108E-5 4.5167261,1.8419476,-6.3586736,1.9466963,0.2921631,-1.5911516 C01 [X(C13H15N1)] 0.2839469 0.3631381 0.0845663 @ -0.000045634 -0.000003059 -0.000030593 -0.000177228 0.000168596 0.000049211 -0.000076208 -0.000063999 -0.000064786 0.000175906 0.000042013 -0.000049643 -0.000120177 -0.000122238 0.000018872 -0.000067614 -0.000233851 0.000022164 0.000065064 -0.000103081 0.000014137 -0.000021901 0.000073336 -0.000023992 0.000101362 0.000062032 -0.000005152 0.000083258 -0.000041603 0.000000372 0.000024361 -0.000072100 0.000086480 0.000094644 -0.000029858 -0.000032327 -0.000130634 -0.000056576 0.000019219 0.000051421 0.000096735 -0.000011034 -0.000014505 0.000032082 -0.000001407 0.000023353 0.000022662 0.000026608 0.000005112 0.000059838 -0.000008856 -0.000025140 0.000018652 -0.000005772 0.000009329 0.000001249 -0.000012746 -0.000015140 0.000009042 -0.000030011 -0.000003966 0.000011674 -0.000005966 0.000013928 0.000009830 0.000011681 0.000000444 0.000024843 -0.000004527 0.000020208 0.000020994 -0.000027084 0.000001415 0.000032162 0.000029192 -0.000002428 0.000041400 0.000003899 -0.000000079 0.000037188 0.000014735 0.000025944 -0.000002942 0.000012043 0.000004906 -0.000035023 0.000005283 170.14579999999995 AuxInfo=1/0/N:11,12,14,13,9,10,8,6,7,3,5,2,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:29NC3CC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s2;s4;s5;s6s8;s5;s1;s1;s7;s10s13;s3;s3;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000264953 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.14579999999995 0 1 AuxInfo=1/0/N:11,12,14,13,9,10,8,6,7,3,5,2,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:29NC3CC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s2;s4;s5;s6s8;s5;s1;s1;s7;s10s13;s3;s3;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17217.inp" -scrdir="/scratch/" chk=000264953-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 000264953 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 14 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 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000245 0.000067 0.031238 0.011803 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.558704e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 828.6533187492 170 396 170 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999995 AuxInfo=1/0/N:11,12,14,13,9,10,8,6,7,3,5,2,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:29NC3CC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s2;s4;s5;s6s8;s5;s1;s1;s7;s10s13;s3;s3;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.519296 0.000000 1.479590 1.530976 0.000000 3.848076 1.446700 2.588968 0.000000 5.003022 2.498605 3.911325 1.452801 0.000000 2.855576 1.399493 2.537043 2.456645 2.837634 0.000000 4.447351 2.534988 3.014890 1.437904 2.477536 3.792576 0.000000 5.154227 2.863147 4.393623 2.495101 1.434098 2.448559 3.791459 0.000000 4.274069 2.467732 3.865236 2.855154 2.453062 1.428780 4.291776 1.394640 0.000000 6.294736 3.807773 5.082013 2.493143 1.434669 4.272221 2.831910 2.496734 3.767722 0.000000 1.477503 3.150605 2.458253 4.342606 5.373683 3.339314 4.953569 5.456348 4.590078 6.628290 0.000000 1.475194 3.796796 2.461473 5.035778 6.286541 4.200814 5.391457 6.511395 5.624428 7.523059 2.450825 0.000000 5.840222 3.808927 4.412261 2.471407 2.846745 4.927393 1.397413 4.280781 5.125090 2.444772 6.270311 6.773466 0.000000 6.646510 4.315522 5.287724 2.869291 2.464459 5.126388 2.454442 3.775200 4.917378 1.395780 7.010761 7.735189 1.430178 0.000000 2.102571 2.156687 1.109274 2.991141 4.304664 3.116308 3.209886 4.851290 4.379707 5.385463 3.381596 2.522083 4.543969 5.489599 0.000000 2.150621 2.180431 1.119764 2.759808 4.173313 3.381991 2.715900 4.905808 4.595847 5.145447 2.654394 2.903421 4.046816 5.104121 1.780880 0.000000 2.428983 2.140900 2.694995 3.439132 3.932933 1.095382 4.670578 3.442850 2.200921 5.367449 2.933077 3.664307 5.896673 6.193318 3.244002 3.656734 0.000000 4.074811 2.779902 2.654199 2.196465 3.474875 4.167467 1.094890 4.684206 4.952810 3.926579 4.644699 4.788029 2.153403 3.440849 2.733379 2.095210 4.861640 0.000000 6.218132 3.959823 5.490300 3.483895 2.186844 3.449249 4.662121 1.096689 2.170983 2.717266 6.459095 7.581367 4.908138 4.108577 5.925895 5.982829 4.359313 5.630395 0.000000 4.873421 3.448610 4.723007 3.950771 3.450282 2.186218 5.387530 2.165416 1.095807 4.658796 5.107025 6.175092 6.196085 5.894732 5.224719 5.524334 2.527711 6.031550 2.509137 0.000000 7.180173 4.678911 6.047712 3.480000 2.183126 4.898556 3.928811 2.710519 4.099470 1.096928 7.462955 8.455583 3.444676 2.167874 6.364701 6.177055 5.978993 5.023497 2.468119 4.806056 0.000000 2.173183 3.696349 2.812168 4.658971 5.796064 4.188488 4.973401 6.097252 5.412682 6.912902 1.119792 2.783396 6.223686 7.099766 3.709771 2.543976 3.953697 4.509187 7.107596 6.030787 7.809059 0.000000 2.122924 4.070566 3.408064 5.344213 6.286260 3.977860 6.035479 6.189066 5.164444 7.589756 1.104661 2.689639 7.358195 8.054943 4.208706 3.707103 3.313957 5.729608 7.140441 5.484090 8.368947 1.801390 0.000000 2.122294 2.797324 2.674848 3.871365 4.688682 2.797807 4.665780 4.659985 3.843647 5.938902 1.103264 3.402187 5.896749 6.451771 3.730916 2.894081 2.585450 4.591660 5.601697 4.347921 6.689740 1.798072 1.788303 0.000000 2.122104 3.956407 2.698376 5.135296 6.363719 4.361071 5.464113 6.598971 5.741735 7.572949 3.403260 1.104648 6.815176 7.770985 2.297479 3.306548 3.863757 4.868682 7.654925 6.291385 8.498925 3.808247 3.674834 4.227240 0.000000 2.116908 4.590063 3.408733 5.921166 7.083938 4.728830 6.397211 7.140360 6.107484 8.383127 2.671033 1.104984 7.788697 8.691584 3.560132 3.880781 3.982187 5.842193 8.173941 6.497319 9.266476 3.097185 2.433439 3.668566 1.787188 0.000000 2.180556 4.305488 2.815700 5.361036 6.717511 4.961365 5.441326 7.133010 6.386283 7.841343 2.804586 1.120066 6.767012 7.869894 2.866941 2.825605 4.572251 4.664394 8.223029 7.034574 8.836649 2.673523 3.144991 3.817874 1.801195 1.796628 0.000000 6.482195 4.696400 5.046254 3.462716 3.942580 5.906884 2.164398 5.376599 6.197077 3.432637 6.911293 7.263820 1.095869 2.189150 5.084148 4.513643 6.825266 2.476757 5.985368 7.275289 4.344987 6.719541 8.013750 6.641516 7.291183 8.315705 7.105917 0.000000 7.726621 5.411134 6.354829 3.964836 3.459287 6.196023 3.441365 4.661879 5.892147 2.167444 8.063939 8.790843 2.191411 1.095616 6.521203 6.113362 7.271024 4.335672 4.809869 6.819096 2.505363 8.102228 9.114090 7.491928 8.812675 9.761643 8.880372 2.514848 0.000000 C13H15N 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 0 170.14579999999995 AuxInfo=1/0/N:11,12,14,13,9,10,8,6,7,3,5,2,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:29NC3CC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s2;s4;s5;s6s8;s5;s1;s1;s7;s10s13;s3;s3;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2999630 0.4352332 0.3475456 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= 6555 NPrTT= 33235 LenC2= 6131 LenP2D= 20865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 4.23D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -558.145973043069 -558.223315121064 -0.077342077995 -558.347636414400 -0.124321293336 -558.345985675492 0.001650738908 -558.353333959101 -0.007348283608 -558.353853541283 -0.000519582183 -558.353875762974 -0.000022221691 -558.353881567384 -0.000005804410 -558.353968394611 -0.000086827228 -558.353968543762 -0.000000149151 -558.353968517655 0.000000026107 -558.353968572090 -0.000000054434 -558.353968575556 -0.000000003467 -558.353968575679 -0.000000000123 -558.353968575720 -0.000000000041 -558.353968575713 0.000000000007 -558.353968576 16 5.553658456296e+02 -2.953316887589e+03 1.010943754634e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 402653184 MDV= 296905173 LenX= 296905173 LenY= 296875832 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148950. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.67D-15 1.11D-09 XBig12= 4.16D+02 9.93D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.67D-15 1.11D-09 XBig12= 1.01D+02 1.91D+00. 87 vectors produced by pass 2 Test12= 6.67D-15 1.11D-09 XBig12= 4.76D-01 7.62D-02. 87 vectors produced by pass 3 Test12= 6.67D-15 1.11D-09 XBig12= 1.02D-04 9.20D-04. 49 vectors produced by pass 4 Test12= 6.67D-15 1.11D-09 XBig12= 1.38D-08 1.22D-05. 4 vectors produced by pass 5 Test12= 6.67D-15 1.11D-09 XBig12= 8.00D-13 9.16D-08. 2 vectors produced by pass 6 Test12= 6.67D-15 1.11D-09 XBig12= 7.86D-16 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 403 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.212 -13.683 167.335 7.114 -1.412 78.922 360.339 -41.567 364.986 21.452 -6.390 122.690 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1349.500S Mon Mar 5 19:21:53 2018 -13.99136 -9.92416 -9.91240 -9.91160 -9.91144 -9.90885 -9.90695 -9.90420 -9.90344 -9.90273 -9.90240 -9.89995 -9.89907 -9.89210 -0.83844 -0.78844 -0.74005 -0.70568 -0.66504 -0.65939 -0.63569 -0.62048 -0.55886 -0.55048 -0.54078 -0.50577 -0.45835 -0.45011 -0.43613 -0.42073 -0.41635 -0.40323 -0.38312 -0.37901 -0.36672 -0.35921 -0.35340 -0.34277 -0.34121 -0.32972 -0.32327 -0.32127 -0.31746 -0.28855 -0.28333 -0.28136 -0.24492 -0.21663 -0.18765 -0.16259 -0.06579 -0.03655 -0.00345 0.05195 0.07408 0.09467 0.10301 0.11103 0.11573 0.12543 0.12925 0.13145 0.13461 0.13894 0.14919 0.16144 0.16442 0.16480 0.17402 0.18031 0.19293 0.20375 0.20497 0.21249 0.22107 0.23065 0.23616 0.25231 0.25857 0.26520 0.26661 0.27724 0.28994 0.29935 0.30531 0.30568 0.31729 0.32527 0.33451 0.34180 0.35527 0.35913 0.36500 0.36894 0.37303 0.38116 0.38928 0.39038 0.39612 0.39885 0.40860 0.41345 0.41664 0.43160 0.43786 0.44640 0.45761 0.47900 0.50582 0.51223 0.51862 0.51995 0.56820 0.57822 0.58908 0.59305 0.62172 0.64384 0.64635 0.67003 0.68643 0.72197 0.72976 0.77905 0.78424 0.82702 0.83955 0.84498 0.90197 0.92339 0.94085 0.94877 0.96849 0.98014 0.99575 1.00634 1.01466 1.02680 1.04474 1.05720 1.09460 1.12404 1.12553 1.14815 1.15149 1.18409 1.20820 1.23857 1.24989 1.25949 1.30654 1.33007 1.39344 1.45393 1.48103 1.50856 22.29353 22.48234 22.53813 22.57534 22.57611 22.59360 22.63073 22.64733 22.67665 22.70455 22.74468 22.77201 22.80432 31.53374 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 N 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 H -0.109423 0.297692 -0.460143 0.156851 0.408160 -0.399621 -0.383339 -0.454234 -0.247748 -0.426279 -0.637266 -0.619423 -0.261758 -0.246391 0.228002 0.191043 0.281423 0.232003 0.236460 0.225033 0.235543 0.189187 0.223094 0.251501 0.228217 0.222714 0.187286 0.224605 0.226813 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 N C C C C C C C C C C C C C -0.109423 0.297692 -0.041098 0.156851 0.408160 -0.118197 -0.151335 -0.217775 -0.022715 -0.190736 0.026515 0.018794 -0.037153 -0.019578 0.00000 -2.94219505e-01 -3.47619935e-01 1.10552144e-01 1.96212473e+02 -1.36828836e+01 1.67334637e+02 7.11415539e+00 -1.41235741e+00 7.89220674e+01 -12.0844 -0.0005 -0.0004 0.0001 5.2576 12.1180 39.4990 70.6838 109.4010 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.2901 70.6503 109.3982 140.4533 183.0592 226.6318 231.0843 235.2723 248.3051 326.2549 358.4664 401.0565 409.8329 449.6361 474.6951 500.0031 520.8983 536.5867 618.1945 636.1777 727.1473 744.8817 784.7936 785.9187 812.6694 818.0495 859.7174 872.8169 936.5135 956.7250 978.3540 989.1542 996.2267 1011.6457 1030.7272 1037.3422 1054.4792 1076.2528 1090.1192 1135.6955 1150.2057 1168.4252 1172.5034 1180.5631 1232.4254 1235.1272 1265.8720 1267.5042 1300.8163 1339.0358 1382.5609 1404.2782 1418.2974 1419.9773 1436.3794 1440.1990 1451.3913 1461.2014 1462.4274 1474.7586 1478.3642 1486.4088 1517.7810 1590.5367 1598.6266 1632.1810 2844.9568 2851.9818 2867.0790 2987.3435 3017.8851 3026.8176 3076.9021 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