Gaussian 09 GINC-KIMIK2034 CBGUSER 000199398 EM64L-G09RevD.01 2-Nov-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 364.01483099999984 0 1 AuxInfo=1/0/N:17,15,18,8,9,10,11,14,13,16,12,1,7,5,6,4,3,2/E:(4,5,6,7)(14,15)/CRV:1.3,2.3,3.3,8.3,9.3,10.3,11.3,16.1,17.1,18.4/rA:31IP4O1O1NNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s2;s2;s2;s5;s5s8;s6;s6s10;s4s7;s12;s13;s13;s1s14;s15;s16s17;s8;s8;s9;s9;s10;s10;s11;s11;s7;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1457.inp" -scrdir="/scratch/" chk=000199398.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000199398 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 31 127 31 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 30.9737634 15.9949146 15.9949146 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 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 5 1 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 2 4 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 16 3 5 6 7 12 8 9 10 11 12 27 9 19 20 21 22 11 23 24 25 26 13 14 15 16 28 17 29 18 18 30 31 2.1104 1.4849 1.763 1.76 1.7712 1.2166 1.4942 1.4944 1.4996 1.495 1.4011 1.0386 1.5142 1.0973 1.0948 1.0958 1.0966 1.511 1.0951 1.0986 1.102 1.0959 1.5006 1.4016 1.4007 1.3934 1.0935 1.3978 1.0921 1.3945 1.4002 1.0903 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 2 2 2 2 2 2 12 5 5 9 9 19 5 5 8 8 21 6 6 11 11 23 6 6 10 10 25 4 4 7 12 12 14 13 13 16 13 13 17 1 1 14 15 15 18 16 16 17 2 2 2 2 2 2 5 5 6 6 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 6 7 6 7 7 8 9 10 11 12 27 27 19 20 19 20 20 21 22 21 22 22 23 24 23 24 24 25 26 25 26 26 7 13 13 14 15 15 16 28 28 17 29 29 14 18 18 18 30 30 17 31 31 114.6788 115.328 115.4609 104.4801 97.1122 107.7834 119.2812 122.0796 117.494 122.4802 123.6333 117.4494 118.6044 114.5422 122.1551 120.2818 121.2764 110.5669 122.0753 114.4069 121.1507 120.1735 110.8453 114.8746 121.521 120.495 120.3919 111.1991 122.0248 114.4097 120.4435 120.4261 111.0752 121.7691 123.8704 114.3448 119.1429 120.0675 120.762 118.5875 120.1061 121.3049 119.5969 120.1865 120.2135 119.1337 119.2787 121.5876 120.2459 119.9643 119.7896 119.2149 120.8654 119.9194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 6 7 7 3 3 5 5 7 7 3 3 5 5 6 6 2 2 2 2 2 2 2 2 2 2 27 27 19 19 20 20 23 23 24 24 4 4 7 7 12 12 15 15 12 12 14 14 13 13 28 28 13 13 29 29 1 1 14 14 15 15 30 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 9 9 10 10 11 11 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 9 8 9 8 9 10 11 10 11 10 11 12 27 12 27 12 27 19 20 21 22 23 24 25 26 4 13 4 13 21 22 21 22 25 26 25 26 14 15 14 15 16 28 16 28 17 29 17 29 1 18 1 18 18 30 18 30 17 31 17 31 16 31 16 31 -40.7719 -112.898 86.4507 14.3246 -163.0554 124.8185 -1.6618 -72.7201 -128.4828 160.4589 128.9771 57.9188 60.2498 -113.2247 -178.0525 8.4731 -70.3155 116.21 135.3751 -2.6303 -1.7056 -139.9108 134.2159 -4.5424 -3.5018 -142.0597 13.2016 -168.1889 -173.3947 5.2148 -146.2224 0.1228 -0.0534 146.2918 -145.5783 0.4063 0.7187 146.7033 62.0459 -116.0564 -116.5303 65.3674 -178.9298 0.626 -0.8411 178.7147 178.4623 -0.8958 0.3913 -178.9669 -179.323 0.7176 1.1267 -178.8326 0.2026 -179.6469 179.5605 -0.289 179.9008 -0.2807 -0.1399 179.6786 -0.3282 179.8516 179.5215 -0.2987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 186 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 31 31 31 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= 9453 NPrTT= 47066 LenC2= 8425 LenP2D= 26697. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 8.87D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00283 0.00380 0.01080 0.01435 0.01647 0.01818 0.02069 0.02098 0.02103 0.02110 0.02133 0.02140 0.02168 0.02236 0.02294 0.02480 0.03506 0.03646 0.03870 0.03948 0.04345 0.04488 0.04678 0.04934 0.05160 0.07868 0.08656 0.09778 0.10863 0.11530 0.12034 0.12275 0.12599 0.13294 0.14032 0.14591 0.15724 0.15968 0.16000 0.16067 0.16115 0.16386 0.17112 0.17682 0.18002 0.19327 0.22033 0.23491 0.23546 0.23859 0.24523 0.25069 0.26013 0.27046 0.27362 0.27920 0.28293 0.29241 0.29352 0.30221 0.31657 0.32344 0.33367 0.33841 0.33981 0.34007 0.34121 0.34193 0.34279 0.34361 0.34414 0.34512 0.34743 0.34803 0.35264 0.39179 0.41731 0.41961 0.43215 0.44566 0.45836 0.46176 0.46806 0.51719 0.60385 0.94135 RFO step: Lambda=-6.36495558D-08. 1 2 0.00070697 0.00000031 0.00000035 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 4.07024 3.02888 3.39137 3.38202 3.35114 2.39603 2.87723 2.86315 2.88801 2.88560 2.63149 1.93592 2.86410 2.06685 2.07313 2.07233 2.06683 2.85743 2.06758 2.07325 2.06981 2.06805 2.84730 2.68199 2.67979 2.65833 2.06675 2.66669 2.07056 2.67160 2.67271 2.06912 2.06678 2.02427 2.05062 2.04943 1.79136 1.63893 1.85052 2.04004 2.06761 2.02564 2.07684 2.17326 1.99018 2.11898 1.98574 2.04064 2.09378 2.05575 2.02854 2.06762 1.98629 2.05236 2.10060 2.00935 1.97958 2.04236 2.09900 2.04612 2.03122 2.05243 1.96720 2.06662 2.08973 2.02383 2.12325 2.12936 2.03044 2.03625 2.15570 2.09102 2.08543 2.06390 2.13382 2.09297 2.10972 2.07969 2.08298 2.08401 2.11619 2.10522 2.09664 2.08130 2.07535 2.10763 2.10017 0.00280 -1.19382 2.26230 1.06569 -2.14654 2.94003 0.12137 -1.06156 -2.12173 2.97852 2.45322 1.27028 0.98252 -2.20083 3.11205 -0.07130 -1.34997 1.74986 2.42750 -0.01476 -0.01813 -2.46331 2.40213 -0.03885 -0.06794 -2.49312 0.15557 -3.00324 -2.94133 0.18304 -2.61016 -0.00154 0.03730 2.64592 -2.64047 0.01039 0.00387 2.65473 0.31537 -2.80421 -2.80894 0.35467 -3.14053 -0.00730 -0.02009 3.11314 3.13248 0.03445 0.01357 -3.08446 -3.13217 0.01049 0.01814 -3.12239 0.00279 -3.13085 3.10157 -0.03207 -3.13482 -0.00267 0.00570 3.13785 -0.01237 3.13862 3.12133 -0.01086 0.00000 -0.00003 -0.00003 0.00002 0.00003 0.00005 0.00001 -0.00004 -0.00002 0.00002 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-0.00014 0.00048 0.00051 0.00039 0.00041 0.00037 0.00039 -0.00024 -0.00057 -0.00033 -0.00032 0.00013 0.00023 0.00012 0.00016 -0.00055 -0.00047 -0.00056 -0.00048 0.00017 0.00005 -0.00014 -0.00026 -0.00003 0.00000 -0.00009 -0.00005 0.00000 0.00003 -0.00008 -0.00006 0.00001 0.00003 -0.00001 0.00001 -0.00007 -0.00015 -0.00004 -0.00012 0.00018 0.00007 0.00015 0.00005 0.00004 0.00002 0.00013 0.00011 -0.00018 -0.00017 -0.00008 -0.00007 0.00002 0.00001 0.00003 0.00002 0.00000 -0.00006 -0.00001 -0.00008 0.00006 0.00005 0.00004 -0.00006 -0.00012 -0.00002 -0.00006 0.00000 0.00008 -0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00005 -0.00007 0.00002 -0.00003 -0.00005 0.00019 0.00010 0.00007 0.00005 0.00016 -0.00004 -0.00004 0.00008 0.00022 -0.00022 -0.00002 -0.00004 0.00005 0.00005 0.00003 -0.00033 0.00010 0.00011 0.00001 0.00005 0.00001 0.00007 -0.00009 -0.00010 -0.00002 -0.00002 0.00008 0.00003 -0.00004 -0.00004 0.00008 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00077 0.00067 0.00063 0.00052 0.00080 0.00070 -0.00067 -0.00079 -0.00054 -0.00065 -0.00053 -0.00064 0.00003 0.00033 -0.00005 0.00025 -0.00007 0.00023 0.00008 -0.00001 0.00052 0.00022 -0.00019 -0.00012 0.00000 0.00010 0.00019 0.00013 -0.00013 -0.00019 0.00046 0.00027 0.00047 0.00028 -0.00012 0.00010 -0.00017 0.00005 0.00019 0.00025 0.00025 0.00031 0.00010 0.00003 0.00004 -0.00003 -0.00015 -0.00021 -0.00009 -0.00015 0.00005 0.00004 0.00012 0.00011 0.00006 0.00005 0.00012 0.00011 -0.00007 -0.00007 -0.00007 -0.00006 0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00011 0.00000 0.00025 0.00006 0.00002 -0.00026 -0.00016 0.00010 -0.00024 0.00004 -0.00003 -0.00002 0.00002 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00008 -0.00001 -0.00006 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00015 0.00001 0.00019 -0.00001 -0.00011 0.00003 0.00000 0.00030 0.00017 0.00011 0.00007 -0.00035 0.00029 0.00034 -0.00012 -0.00004 -0.00019 0.00008 0.00009 0.00005 -0.00024 0.00002 0.00006 -0.00004 0.00012 -0.00002 0.00016 -0.00017 -0.00009 -0.00002 0.00002 0.00009 0.00000 0.00002 -0.00007 0.00005 0.00000 -0.00002 0.00002 -0.00002 0.00003 0.00000 0.00000 0.00008 -0.00008 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00003 0.00003 0.00000 0.00122 0.00107 0.00112 0.00097 0.00112 0.00098 -0.00098 -0.00109 -0.00078 -0.00089 -0.00067 -0.00078 0.00051 0.00084 0.00034 0.00066 0.00029 0.00062 -0.00015 -0.00059 0.00019 -0.00010 -0.00007 0.00011 0.00012 0.00026 -0.00036 -0.00033 -0.00070 -0.00067 0.00064 0.00032 0.00033 0.00001 -0.00015 0.00011 -0.00026 0.00000 0.00020 0.00028 0.00017 0.00025 0.00011 0.00006 0.00003 -0.00002 -0.00022 -0.00036 -0.00013 -0.00028 0.00022 0.00011 0.00027 0.00016 0.00010 0.00008 0.00025 0.00022 -0.00025 -0.00023 -0.00014 -0.00012 0.00003 0.00001 0.00006 0.00004 4.07026 3.02889 3.39126 3.38203 3.35138 2.39608 2.87725 2.86289 2.88785 2.88571 2.63125 1.93596 2.86407 2.06683 2.07315 2.07234 2.06687 2.85742 2.06759 2.07324 2.06981 2.06805 2.84737 2.68198 2.67973 2.65832 2.06674 2.66671 2.07057 2.67159 2.67270 2.06912 2.06678 2.02412 2.05063 2.04962 1.79135 1.63882 1.85056 2.04004 2.06792 2.02581 2.07695 2.17333 1.98983 2.11927 1.98608 2.04052 2.09374 2.05557 2.02862 2.06771 1.98634 2.05212 2.10062 2.00941 1.97954 2.04248 2.09898 2.04628 2.03105 2.05234 1.96718 2.06664 2.08982 2.02383 2.12326 2.12930 2.03049 2.03626 2.15568 2.09104 2.08541 2.06393 2.13382 2.09297 2.10980 2.07961 2.08296 2.08400 2.11622 2.10522 2.09663 2.08131 2.07533 2.10765 2.10017 0.00401 -1.19275 2.26342 1.06666 -2.14542 2.94101 0.12039 -1.06265 -2.12251 2.97763 2.45255 1.26951 0.98303 -2.19999 3.11239 -0.07064 -1.34968 1.75049 2.42735 -0.01534 -0.01794 -2.46342 2.40206 -0.03873 -0.06781 -2.49286 0.15521 -3.00357 -2.94203 0.18237 -2.60953 -0.00122 0.03763 2.64594 -2.64062 0.01050 0.00362 2.65473 0.31556 -2.80392 -2.80878 0.35492 -3.14042 -0.00723 -0.02006 3.11312 3.13226 0.03409 0.01344 -3.08474 -3.13195 0.01061 0.01840 -3.12223 0.00289 -3.13077 3.10182 -0.03185 -3.13508 -0.00291 0.00556 3.13773 -0.01234 3.13864 3.12139 -0.01082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000013 0.002510 0.000707 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.250845e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 2 4 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 16 3 5 6 7 12 8 9 10 11 12 27 9 19 20 21 22 11 23 24 25 26 13 14 15 16 28 17 29 18 18 30 31 2.1539 1.6028 1.7946 1.7897 1.7733 1.2679 1.5226 1.5151 1.5283 1.527 1.3925 1.0244 1.5156 1.0937 1.0971 1.0966 1.0937 1.5121 1.0941 1.0971 1.0953 1.0944 1.5067 1.4192 1.4181 1.4067 1.0937 1.4112 1.0957 1.4138 1.4143 1.0949 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 3 3 3 5 5 6 2 2 2 2 2 2 12 5 5 9 9 19 5 5 8 8 21 6 6 11 11 23 6 6 10 10 25 4 4 7 12 12 14 13 13 16 13 13 17 1 1 14 15 15 18 16 16 17 2 2 2 2 2 2 5 5 6 6 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 6 7 6 7 7 8 9 10 11 12 27 27 19 20 19 20 20 21 22 21 22 22 23 24 23 24 24 25 26 25 26 26 7 13 13 14 15 15 16 28 28 17 29 29 14 18 18 18 30 30 17 31 31 115.9821 117.4919 117.4238 102.6373 93.904 106.0272 116.8858 118.4655 116.0609 118.9944 124.5189 114.0287 121.4083 113.7745 116.9198 119.9646 117.7861 116.2267 118.466 113.806 117.5916 120.3556 115.1273 113.4214 117.0185 120.2638 117.2339 116.3805 117.5953 112.7121 118.4083 119.7328 115.9569 121.6531 122.0036 116.3357 116.6687 123.5126 119.8068 119.4862 118.2529 122.259 119.9181 120.8782 119.1574 119.3462 119.4048 121.249 120.6201 120.1286 119.2497 118.909 120.758 120.3308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 6 7 7 3 3 5 5 7 7 3 3 5 5 6 6 2 2 2 2 2 2 2 2 2 2 27 27 19 19 20 20 23 23 24 24 4 4 7 7 12 12 15 15 12 12 14 14 13 13 28 28 13 13 29 29 1 1 14 14 15 15 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 9 9 10 10 11 11 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 9 8 9 8 9 10 11 10 11 10 11 12 27 12 27 12 27 19 20 21 22 23 24 25 26 4 13 4 13 21 22 21 22 25 26 25 26 14 15 14 15 16 28 16 28 17 29 17 29 1 18 1 18 18 30 18 30 17 31 17 31 16 31 16 0.1601 -68.4009 129.6203 61.0593 -122.9877 168.4512 6.9542 -60.823 -121.5663 170.6564 140.5592 72.7819 56.2945 -126.0982 178.3075 -4.0852 -77.3476 100.2597 139.0854 -0.8456 -1.039 -141.1375 137.6319 -2.2257 -3.8925 -142.845 8.9135 -172.073 -168.5259 10.4876 -149.5513 -0.088 2.1369 151.6003 -151.2878 0.5953 0.2219 152.105 18.0691 -160.6692 -160.9406 20.3211 -179.9389 -0.418 -1.1513 178.3696 179.4782 1.9739 0.7775 -176.7267 -179.46 0.6013 1.0391 -178.8997 0.1598 -179.3845 177.707 -1.8373 -179.6122 -0.1532 0.3266 179.7855 -0.7089 179.8298 178.8393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 364.01483099999984 AuxInfo=1/0/N:17,15,18,8,9,10,11,14,13,16,12,1,7,5,6,4,3,2/E:(4,5,6,7)(14,15)/CRV:1.3,2.3,3.3,8.3,9.3,10.3,11.3,16.1,17.1,18.4/rA:31IP4O1O1NNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s2;s2;s2;s5;s5s8;s6;s6s10;s4s7;s12;s13;s13;s1s14;s15;s16s17;s8;s8;s9;s9;s10;s10;s11;s11;s7;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.101924 0.000000 8.954590 1.484937 0.000000 5.957306 3.067741 3.434634 0.000000 8.782495 1.763006 2.738500 4.613741 0.000000 8.324859 1.760001 2.745677 3.381234 2.785232 0.000000 6.434502 1.771226 2.757475 2.288694 2.649280 2.852902 0.000000 10.275727 2.813862 3.248331 5.863450 1.494233 3.596581 4.065878 0.000000 9.626983 2.853048 3.852891 5.672147 1.494393 3.050644 3.865217 1.514220 0.000000 9.280406 2.789870 3.087830 3.905651 3.984938 1.499617 4.049239 4.438272 4.145641 0.000000 7.885780 2.856318 3.551632 2.931826 4.193309 1.494994 3.436449 5.075144 4.512671 1.510999 0.000000 5.534142 2.801648 3.428449 1.216636 4.018538 3.516857 1.401068 5.392866 5.184695 4.427347 3.510014 0.000000 4.359721 4.122519 4.733884 2.401456 5.017266 4.921274 2.438889 6.442828 6.211049 5.908413 4.892738 1.500605 0.000000 3.042778 5.150524 5.919371 3.089699 6.006890 5.593451 3.485049 7.483006 7.023352 6.566951 5.324133 2.502959 1.401596 0.000000 4.895255 4.693670 5.068152 3.444232 5.372832 5.846657 3.088229 6.695508 6.705725 6.843633 6.019766 2.513973 1.400723 2.436143 0.000000 2.110367 6.399396 7.126920 4.404448 7.103132 6.947412 4.667278 8.574810 8.138995 7.954615 6.714912 3.775786 2.403138 1.393408 2.784901 0.000000 4.364975 6.052907 6.454398 4.665813 6.594148 7.160827 4.395480 7.916262 7.881917 8.190455 7.281557 3.794919 2.418616 2.807978 1.397753 2.410620 0.000000 3.045764 6.798140 7.372388 5.062645 7.374656 7.644363 5.052643 8.783342 8.536653 8.685891 7.586942 4.295231 2.794869 2.433459 2.426082 1.394478 1.400186 0.000000 10.746466 3.668056 3.974320 6.631885 2.190605 4.646318 4.678438 1.097264 2.274309 5.517655 6.118427 6.034014 6.922692 8.009823 6.980088 8.991358 8.109746 9.053136 0.000000 10.913500 3.002489 3.018538 6.027036 2.274328 3.636629 4.546923 1.094791 2.283141 4.108842 5.034213 5.753389 6.940519 8.025243 7.220551 9.184535 8.508836 9.416017 1.801825 0.000000 9.824104 3.065405 4.075985 5.696648 2.274466 2.619900 4.229250 2.282612 1.095804 3.531211 3.986304 5.407603 6.560223 7.261868 7.237212 8.462347 8.453154 9.010557 3.192873 2.649450 0.000000 9.649771 3.718607 4.817667 6.336134 2.188654 3.912274 4.372399 2.272611 1.096646 5.108600 5.301056 5.707921 6.544042 7.252334 6.994866 8.259067 8.049451 8.633174 2.618716 3.191724 1.805178 0.000000 10.113925 3.643634 3.973011 4.955035 4.515238 2.197647 4.983937 4.723821 4.319253 1.095100 2.271950 5.449493 6.910175 7.500299 7.870686 8.887403 9.207190 9.666471 5.812512 4.315233 3.492877 5.240214 0.000000 9.711638 2.954883 2.692506 3.972678 4.304369 2.275627 4.305368 4.622708 4.679666 1.098616 2.273700 4.593945 6.091164 6.889647 6.890028 8.258549 8.266328 8.879974 5.640524 4.107750 4.216735 5.720942 1.810057 0.000000 7.266241 3.075010 3.558701 2.061579 4.647161 2.279602 3.263631 5.657775 5.246614 2.277020 1.101974 2.918772 4.257347 4.675972 5.400681 6.057819 6.634983 6.920853 6.640827 5.627674 4.879384 6.027918 3.187955 2.625188 0.000000 7.793472 3.729146 4.595606 3.606367 4.827041 2.188609 4.105815 5.725202 4.910792 2.271821 1.095863 4.129805 5.357549 5.531809 6.598711 6.885961 7.768680 7.898882 6.771636 5.767343 4.253095 5.555904 2.621707 3.187731 1.812115 0.000000 6.318430 2.431434 3.458916 3.197014 2.610121 3.576700 1.038589 4.056192 3.811119 4.904519 4.317764 2.105939 2.559766 3.552952 2.935045 4.533759 4.088489 4.770633 4.473769 4.744465 4.374672 4.081753 5.758324 5.218567 4.235639 4.871741 0.000000 3.124299 5.178656 6.052904 2.995325 6.122399 5.266048 3.688247 7.594391 6.975382 6.162370 4.789401 2.705585 2.167418 1.093479 3.424992 2.172704 3.901329 3.427820 8.235624 8.095164 7.053037 7.225057 7.023880 6.594321 4.173098 4.820507 3.913568 0.000000 5.987328 4.340835 4.478169 3.619584 4.966845 5.734462 2.995555 6.152242 6.395657 6.677229 6.079889 2.724917 2.166345 3.424421 1.092099 3.876964 2.163959 3.416591 6.357278 6.615064 7.007480 6.757871 7.711393 6.597438 5.513684 6.799009 2.861943 4.324225 0.000000 5.204798 6.697924 6.965355 5.546572 7.119470 7.958596 5.137519 8.342973 8.452544 8.981835 8.177937 4.671603 3.408082 3.898239 2.159805 3.399595 1.090290 2.160125 8.411462 8.935644 9.114475 8.596325 10.007163 8.983882 7.542233 8.728388 4.754479 4.991548 2.491884 0.000000 3.120543 7.866060 8.430431 6.135559 8.368825 8.721173 6.117557 9.762394 9.513962 9.774416 8.657918 5.387636 3.887292 3.423780 3.414523 2.168180 2.163281 1.092426 9.974190 10.426662 10.017168 9.547760 10.749499 9.970983 7.986987 8.934298 5.773420 4.331954 4.316849 2.486747 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3.102898 6.910087 7.626990 5.095104 7.424756 7.670067 5.155216 8.390486 8.926842 8.883704 7.739135 4.343870 2.838851 2.457834 2.454555 1.413751 1.414336 0.000000 10.748704 3.699489 4.112707 6.384094 2.203889 4.941708 4.290796 1.093730 2.269195 5.889855 6.374228 5.603223 6.334608 7.740941 5.968404 8.651088 7.128234 8.402550 0.000000 10.644403 2.898498 2.661475 5.654699 2.243704 4.242538 4.043995 1.097055 2.247410 4.816720 5.502761 5.206889 6.252395 7.567501 6.246338 8.663184 7.550974 8.675149 1.860186 0.000000 11.210325 2.957626 3.416156 5.995078 2.254338 3.097626 4.488490 2.244843 1.096628 3.449676 4.474839 5.712763 6.951979 8.151155 7.198383 9.359724 8.556463 9.556734 3.167684 2.535214 0.000000 11.293675 3.722371 4.633425 6.665560 2.197622 3.941140 4.696333 2.273494 1.093721 4.776209 5.452659 6.060060 7.016747 8.297978 6.961147 9.338572 8.191231 9.308768 2.614628 3.177952 1.848628 0.000000 10.448153 3.679293 4.146282 5.250467 4.469982 2.204993 5.018115 5.314565 4.284782 1.094115 2.269597 5.606871 7.021345 7.737543 7.864021 9.088209 9.202772 9.762000 6.334513 5.369461 3.530988 4.802143 0.000000 9.876810 2.883097 2.680606 4.312434 4.145649 2.250031 4.366061 4.771213 4.242691 1.097116 2.237948 4.825559 6.329526 7.075919 7.214278 8.471832 8.592934 9.162369 5.851219 4.488535 3.515923 5.098990 1.862116 0.000000 7.508172 2.963357 3.354202 2.348800 4.609866 2.254080 3.366177 5.736842 5.390687 2.249877 1.095296 3.163160 4.529052 4.932162 5.705914 6.323808 6.946151 7.221674 6.653571 5.666318 5.100341 6.132945 3.177772 2.535276 0.000000 8.168513 3.731509 4.612147 3.746639 4.903398 2.195397 4.138056 6.208186 5.442440 2.263943 1.094366 4.204893 5.392600 5.770323 6.454512 7.056852 7.630318 7.903041 7.091228 6.402568 5.139253 5.906724 2.606283 3.167180 1.856502 0.000000 6.991338 2.381960 3.611843 3.239797 2.467326 3.408047 1.024444 3.643879 3.959790 4.832566 4.295242 2.115530 2.645589 3.995227 2.637740 4.964572 3.973105 4.974540 3.910559 4.123397 4.611053 4.410578 5.599186 5.146459 4.280721 4.778826 0.000000 3.191633 5.334958 5.871678 2.488458 6.575095 5.633345 3.987001 7.741744 7.968120 6.446428 5.120926 2.641157 2.163307 1.093676 3.433870 2.194848 3.920629 3.459899 8.201550 7.818471 8.223797 8.567624 7.361998 6.689588 4.373814 5.269924 4.484733 0.000000 6.065371 4.249105 5.045223 4.054588 4.290067 5.452874 2.672530 5.055347 5.764656 6.803958 6.120179 2.830234 2.192342 3.453587 1.095692 3.911605 2.167610 3.439259 4.975487 5.418177 6.518502 6.165956 7.649547 6.995989 5.849903 6.574432 2.123469 4.343220 0.000000 5.272676 6.696196 7.460540 5.831447 6.712711 7.738889 5.014426 7.437984 8.151047 9.102388 8.218804 4.749622 3.442930 3.922276 2.177465 3.426348 1.094933 2.170846 7.189326 7.829056 8.960388 8.420142 9.938125 9.351005 7.866844 8.503683 4.482529 5.015382 2.494785 0.000000 3.172000 7.986927 8.699686 6.163724 8.431820 8.740544 6.226876 9.364490 9.926048 9.965053 8.801127 5.437399 3.932545 3.448993 3.445286 2.185491 2.181469 1.093695 9.307814 9.668924 10.591958 10.264286 10.831113 10.254628 8.285189 8.922663 5.989852 4.368626 4.339469 2.501691 0.000000 0.6689825 0.0871847 0.0798291 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9453 NPrTT= 47066 LenC2= 8378 LenP2D= 26484. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 9.27D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1092.71450857116 -1092.33566219651 0.378846374654 -1092.94058962501 -0.604927428507 -1093.11264855123 -0.172058926218 -1093.17560652813 -0.062957976895 -1093.17923403671 -0.003627508585 -1093.18022869973 -0.000994663015 -1093.18034180706 -0.000113107337 -1093.18035689104 -0.000015083976 -1093.18035964332 -0.000002752284 -1093.18036032808 -0.000000684752 -1093.18036052499 -0.000000196911 -1093.18036053487 -0.000000009882 -1093.18036053681 -0.000000001940 -1093.18036053704 -0.000000000227 -1093.18036053708 -0.000000000040 -1093.18036054 16 1.081588805640e+03 -5.343727301829e+03 1.777069221265e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=274794417. IVT= 159867 IEndB= 159867 NGot= 939524096 MDV= 669768420 LenX= 669768420 LenY= 669721754 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= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.80651774e-01 -7.32465769e-01 -1.13007306e+00 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 53 15 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007982732 0.007935746 -0.008484078 -0.021664054 0.007924573 -0.099968104 0.021138596 -0.013712541 0.117202797 0.009868408 0.057456341 0.033630008 -0.005083275 0.002638845 0.000163609 -0.002707054 -0.001852222 -0.004806348 -0.009593509 -0.011141165 -0.010310862 0.007867806 -0.015367830 0.000725572 0.007369978 -0.004407991 -0.015735932 0.012489266 0.011720234 0.004252560 -0.005783440 0.020555536 -0.001722285 -0.006065347 -0.050975974 -0.029846007 0.009299705 0.000567707 0.000772428 0.005871176 0.009789939 -0.001969044 0.005624303 -0.008197871 0.004703683 -0.003202271 0.004854306 -0.004464563 -0.003390556 -0.007647670 0.004770566 -0.012888292 -0.008251153 0.000349089 -0.002163259 0.000508302 -0.002701607 -0.002342355 0.008624657 0.000418840 -0.003034251 0.003154212 0.008663046 -0.001378594 -0.003375849 0.001874326 -0.000368450 -0.000136337 -0.004477445 -0.007969464 -0.004755807 -0.001044504 0.006561296 -0.008613633 0.001637449 0.004625107 -0.001294476 -0.002277423 0.005811073 0.007349390 0.006687043 0.000151303 0.000012843 0.000021517 0.001566995 -0.001115519 0.001191382 -0.001799642 -0.002294020 0.001151091 -0.000828469 0.000047427 -0.000406804 0.117202797 0.019746132 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1093.20930469225 -1093.20932874054 -0.000024048291 -1093.20932757082 0.000001169719 -1093.20932902439 -0.000001453570 -1093.20932904323 -0.000000018842 -1093.20932906500 -0.000000021764 -1093.20932906616 -0.000000001164 -1093.20932906632 -0.000000000155 -1093.20932906632 0.000000000000 -1093.20932907 9 1.080663549876e+03 -5.304861041753e+03 1.758269563343e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=274794417. IVT= 159867 IEndB= 159867 NGot= 939524096 MDV= 669768420 LenX= 669768420 LenY= 669721754 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= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 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|30 H 1S|2S|31 H 1S|2S 1.03656 0.96069 0.87736 0.89360 1.06026 0.55430 0.57866 0.85397 0.02162 0.02060 0.02874 0.74225 1.22730 0.95449 1.02624 1.03060 0.29865 1.82791 1.83040 1.83118 0.16659 0.16559 0.16449 0.53310 0.56936 0.58649 0.32760 0.30855 0.16822 1.13273 0.85904 0.96481 1.01156 1.15985 1.19137 0.95618 0.46849 0.48460 0.34997 1.13252 0.85918 0.97175 0.87314 1.30805 1.03341 1.03469 0.45477 0.25590 0.34807 1.15989 0.83025 0.86541 0.92154 0.95277 0.91673 1.01855 0.24980 0.20870 0.34029 1.15993 0.83020 0.87053 0.92433 0.94364 0.86446 1.06742 0.22354 0.10113 0.42160 1.15922 0.83105 0.80801 0.86058 0.95123 1.04538 1.10508 0.26509 0.34470 0.43144 1.17433 0.81429 0.75296 0.60525 0.82692 0.88270 0.92051 0.11223 0.16448 0.15869 1.17433 0.81433 0.75433 0.59202 0.77826 0.91659 0.93575 0.06910 0.18844 0.14276 1.17433 0.81431 0.75330 0.61068 0.87275 0.79807 0.96132 0.08913 0.12524 0.21219 1.17435 0.81428 0.75550 0.61590 0.90224 0.74896 0.97616 0.10603 0.08650 0.20735 1.17455 0.81397 0.79348 0.22662 0.89464 0.83022 0.75566 0.03263 0.06855 0.13118 1.17437 0.81389 0.75721 0.45330 0.88990 0.91842 0.79286 -0.06007 -0.24501 0.22034 1.17439 0.81395 0.75693 0.56231 0.89534 0.96183 0.75268 -0.03785 0.20122 0.18753 1.17438 0.81405 0.75177 0.56033 0.92923 0.92032 0.76266 0.12811 0.07103 0.23480 1.17455 0.81399 0.74691 0.67874 0.85571 0.85730 0.80708 0.06220 0.05651 0.27330 1.17442 0.81413 0.75793 0.51701 0.90748 0.93666 0.76000 -0.03139 0.14804 0.23386 1.17443 0.81410 0.76058 0.51957 0.94853 0.89323 0.75965 0.15571 -0.06793 0.21080 0.51409 0.23558 0.50598 0.20919 0.51177 0.24030 0.51337 0.23547 0.51397 0.23916 0.50639 0.21237 0.50427 0.19492 0.51365 0.23802 0.48117 0.13963 0.50651 0.20205 0.51535 0.25324 0.51409 0.24630 0.51272 0.23078 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 I P O O N N N C C C C C C C C C C C H H H H H H H H H H H H H 0.113628 1.240965 -0.578594 -0.271465 -0.463926 -0.406790 -0.801786 -0.412368 -0.365896 -0.411311 -0.387274 0.278491 0.284781 -0.268322 -0.346677 -0.326279 -0.218144 -0.168676 0.250329 0.284830 0.247931 0.251158 0.246872 0.281244 0.300806 0.248327 0.379191 0.291435 0.231409 0.239602 0.256506 0.00000 4.66613486e-01 -1.26479553e+00 -1.27388097e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1860 -3.2148 -3.2379 4.7144 -110.6621 -113.0533 -140.7300 5.4289 -3.4958 -1.5843 10.8197 8.4285 -19.2482 5.4289 -3.4958 -1.5843 226.6917 -87.3406 -18.7180 68.7833 -46.4831 -28.1462 48.6915 -25.7963 -10.5491 -7.0214 -9169.7904 -1883.6099 -468.9518 684.7189 -135.4882 629.4015 -22.6966 -162.6503 -10.4321 -1719.6779 -1805.9675 -404.4490 31.4837 -36.5706 219.4986 0 -1093.2093291 8.303E-9 2.821E-5 8.0441807,6.2663806,-14.3105612,4.0362631,-2.599065,-1.177909 C01 [X(C11H13I1N3O2P1)] 0.4666135 -1.2647955 -1.273881 @ 0.000001428 -0.000001236 0.000002033 -0.000004773 -0.000024582 0.000017477 0.000011461 -0.000013037 -0.000034614 0.000008177 0.000043674 0.000032098 0.000088494 0.000070336 0.000041020 0.000036895 0.000009517 0.000003390 -0.000119804 0.000056541 0.000005697 -0.000038437 -0.000041060 -0.000026942 -0.000056863 -0.000004910 -0.000046363 -0.000047782 -0.000019280 0.000007280 0.000004292 0.000040646 -0.000005216 0.000062798 -0.000091227 -0.000039074 -0.000021053 -0.000022740 -0.000014293 -0.000014382 0.000008575 -0.000002872 0.000015604 0.000028722 0.000016004 0.000017715 -0.000004976 0.000007798 -0.000009189 0.000004302 -0.000002913 -0.000002133 -0.000004074 -0.000001506 0.000025610 -0.000001878 0.000005360 0.000005301 0.000019789 -0.000006421 -0.000003483 -0.000009150 0.000026875 0.000000143 -0.000000816 -0.000006820 0.000006345 0.000000089 0.000005217 0.000016711 0.000002332 -0.000001366 -0.000002327 -0.000009786 0.000003977 -0.000007602 -0.000002263 0.000006240 0.000027308 -0.000023502 0.000006873 -0.000001119 -0.000003557 0.000008967 -0.000001824 -0.000004471 -0.000012350 0.000000689 0.000000236 -0.000000325 0.000001799 -0.000002211 0.000004767 364.01483099999984 AuxInfo=1/0/N:17,15,18,8,9,10,11,14,13,16,12,1,7,5,6,4,3,2/E:(4,5,6,7)(14,15)/CRV:1.3,2.3,3.3,8.3,9.3,10.3,11.3,16.1,17.1,18.4/rA:31IP4O1O1NNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s2;s2;s2;s5;s5s8;s6;s6s10;s4s7;s12;s13;s13;s1s14;s15;s16s17;s8;s8;s9;s9;s10;s10;s11;s11;s7;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000199398 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H13IN3O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 364.01483099999984 0 1 AuxInfo=1/0/N:17,15,18,8,9,10,11,14,13,16,12,1,7,5,6,4,3,2/E:(4,5,6,7)(14,15)/CRV:1.3,2.3,3.3,8.3,9.3,10.3,11.3,16.1,17.1,18.4/rA:31IP4O1O1NNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s2;s2;s2;s5;s5s8;s6;s6s10;s4s7;s12;s13;s13;s1s14;s15;s16s17;s8;s8;s9;s9;s10;s10;s11;s11;s7;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17886.inp" -scrdir="/scratch/" chk=000199398-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000199398 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 31 127 31 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 30.9737634 15.9949146 15.9949146 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 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 5 1 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000259 0.000068 0.102686 0.030811 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.153711e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1372.7185475470 215 491 215 69 69 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 31 31 31 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 0 364.01483099999984 AuxInfo=1/0/N:17,15,18,8,9,10,11,14,13,16,12,1,7,5,6,4,3,2/E:(4,5,6,7)(14,15)/CRV:1.3,2.3,3.3,8.3,9.3,10.3,11.3,16.1,17.1,18.4/rA:31IP4O1O1NNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s2;s2;s2;s5;s5s8;s6;s6s10;s4s7;s12;s13;s13;s1s14;s15;s16s17;s8;s8;s9;s9;s10;s10;s11;s11;s7;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.360576 0.000000 8.933185 1.602816 0.000000 5.657825 3.092684 3.455581 0.000000 9.354900 1.794636 2.882716 4.640977 0.000000 8.694756 1.789689 2.901790 3.536957 2.798046 0.000000 6.797367 1.773346 2.886515 2.323757 2.607457 2.846091 0.000000 10.488193 2.830234 3.186418 5.720237 1.522566 4.022730 3.790889 0.000000 10.814668 2.847502 3.577553 5.903617 1.515112 3.321293 4.059356 1.515618 0.000000 9.585610 2.818124 3.205852 4.229985 3.951228 1.528271 4.136516 4.852692 4.082934 0.000000 8.201451 2.860778 3.556008 3.168699 4.243469 1.526995 3.529645 5.436850 4.821443 1.512088 0.000000 5.568118 2.807599 3.524660 1.267923 3.979491 3.571183 1.392523 5.101909 5.395839 4.640551 3.683135 0.000000 4.436340 4.155262 4.886645 2.429564 4.982030 4.937761 2.463928 6.054452 6.475197 6.096825 5.045572 1.506724 0.000000 3.096435 5.290210 5.927047 2.846030 6.292708 5.811986 3.712660 7.415084 7.756039 6.820033 5.577202 2.490794 1.419246 0.000000 4.970548 4.671889 5.455617 3.704673 5.026777 5.682949 2.939593 5.937306 6.532937 6.984614 6.091389 2.576932 1.418087 2.454807 0.000000 2.153878 6.557793 7.215136 4.245487 7.380804 7.125325 4.884900 8.458530 8.871614 8.194240 6.937711 3.792401 2.441013 1.406726 2.816670 0.000000 4.433262 6.080842 6.841077 4.864297 6.352387 7.029236 4.339286 7.214912 7.840778 8.337736 7.361710 3.856431 2.449185 2.827451 1.411154 2.435621 0.000000 3.102899 6.910087 7.626989 5.095104 7.424756 7.670067 5.155215 8.390485 8.926841 8.883703 7.739135 4.343869 2.838851 2.457834 2.454555 1.413752 1.414335 0.000000 10.748705 3.699489 4.112708 6.384094 2.203890 4.941708 4.290797 1.093731 2.269195 5.889856 6.374229 5.603223 6.334608 7.740941 5.968403 8.651088 7.128234 8.402549 0.000000 10.644404 2.898498 2.661474 5.654698 2.243704 4.242538 4.043995 1.097056 2.247410 4.816720 5.502761 5.206889 6.252394 7.567501 6.246338 8.663184 7.550974 8.675148 1.860186 0.000000 11.210326 2.957626 3.416157 5.995078 2.254338 3.097627 4.488490 2.244843 1.096628 3.449677 4.474840 5.712764 6.951979 8.151156 7.198383 9.359724 8.556463 9.556734 3.167684 2.535214 0.000000 11.293675 3.722371 4.633425 6.665560 2.197622 3.941140 4.696333 2.273493 1.093721 4.776210 5.452660 6.060060 7.016747 8.297978 6.961147 9.338572 8.191231 9.308767 2.614628 3.177952 1.848628 0.000000 10.448154 3.679292 4.146282 5.250467 4.469982 2.204993 5.018116 5.314565 4.284782 1.094116 2.269598 5.606871 7.021345 7.737543 7.864021 9.088209 9.202772 9.762000 6.334514 5.369461 3.530988 4.802143 0.000000 9.876810 2.883097 2.680606 4.312433 4.145649 2.250033 4.366062 4.771214 4.242692 1.097116 2.237949 4.825559 6.329526 7.075919 7.214278 8.471832 8.592934 9.162369 5.851220 4.488535 3.515924 5.098991 1.862117 0.000000 7.508172 2.963358 3.354203 2.348800 4.609867 2.254081 3.366177 5.736843 5.390688 2.249877 1.095296 3.163160 4.529052 4.932163 5.705914 6.323808 6.946151 7.221674 6.653572 5.666319 5.100342 6.132946 3.177772 2.535276 0.000000 8.168513 3.731510 4.612148 3.746639 4.903399 2.195398 4.138056 6.208187 5.442441 2.263943 1.094366 4.204893 5.392600 5.770323 6.454512 7.056852 7.630318 7.903040 7.091229 6.402569 5.139254 5.906725 2.606283 3.167181 1.856502 0.000000 6.991339 2.381961 3.611843 3.239797 2.467326 3.408047 1.024444 3.643878 3.959790 4.832566 4.295242 2.115530 2.645589 3.995227 2.637740 4.964571 3.973105 4.974540 3.910559 4.123397 4.611054 4.410578 5.599187 5.146460 4.280721 4.778827 0.000000 3.191634 5.334959 5.871678 2.488459 6.575095 5.633344 3.987001 7.741743 7.968120 6.446428 5.120925 2.641157 2.163307 1.093677 3.433871 2.194847 3.920629 3.459900 8.201551 7.818471 8.223797 8.567624 7.361998 6.689588 4.373813 5.269924 4.484733 0.000000 6.065372 4.249105 5.045223 4.054588 4.290067 5.452873 2.672529 5.055346 5.764655 6.803957 6.120179 2.830235 2.192342 3.453587 1.095692 3.911605 2.167611 3.439258 4.975487 5.418177 6.518502 6.165956 7.649547 6.995989 5.849903 6.574432 2.123468 4.343220 0.000000 5.272676 6.696196 7.460540 5.831447 6.712711 7.738889 5.014426 7.437983 8.151047 9.102388 8.218804 4.749622 3.442930 3.922276 2.177465 3.426349 1.094933 2.170845 7.189326 7.829056 8.960388 8.420142 9.938125 9.351005 7.866844 8.503683 4.482528 5.015382 2.494786 0.000000 3.172000 7.986928 8.699687 6.163725 8.431820 8.740544 6.226876 9.364490 9.926048 9.965053 8.801127 5.437399 3.932546 3.448994 3.445287 2.185492 2.181469 1.093696 9.307814 9.668925 10.591959 10.264286 10.831114 10.254628 8.285189 8.922663 5.989852 4.368627 4.339470 2.501692 0.000000 C11H13IN3O2P 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 0 364.01483099999984 AuxInfo=1/0/N:17,15,18,8,9,10,11,14,13,16,12,1,7,5,6,4,3,2/E:(4,5,6,7)(14,15)/CRV:1.3,2.3,3.3,8.3,9.3,10.3,11.3,16.1,17.1,18.4/rA:31IP4O1O1NNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s2;s2;s2;s5;s5s8;s6;s6s10;s4s7;s12;s13;s13;s1s14;s15;s16s17;s8;s8;s9;s9;s10;s10;s11;s11;s7;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6689824 0.0871847 0.0798291 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= 9453 NPrTT= 47066 LenC2= 8378 LenP2D= 26484. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 9.27D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1092.74162519409 -1092.07322024791 0.668404946178 -1092.83761899124 -0.764398743326 -1093.15639183933 -0.318772848089 -1093.16813259009 -0.011740750761 -1093.20559719349 -0.037464603399 -1093.20818104442 -0.002583850935 -1093.20911650318 -0.000935458757 -1093.20923873777 -0.000122234593 -1093.20927523144 -0.000036493670 -1093.20927942366 -0.000004192215 -1093.20927989726 -0.000000473605 -1093.20927993322 -0.000000035959 -1093.20927993781 -0.000000004587 -1093.20927993842 -0.000000000618 -1093.20927993849 -0.000000000061 -1093.20927993849 -0.000000000001 -1093.20927994 17 1.080663389969e+03 -5.304860458394e+03 1.758269240939e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=274794769. IVT= 160219 IEndB= 160219 NGot= 939524096 MDV= 669768068 LenX= 669768068 LenY= 669721402 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= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523567 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=274644040. 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= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.05D-14 1.04D-09 XBig12= 4.35D+02 8.05D+00. AX will form 96 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.05D-14 1.04D-09 XBig12= 1.43D+02 2.15D+00. 93 vectors produced by pass 2 Test12= 1.05D-14 1.04D-09 XBig12= 5.97D-01 1.96D-01. 93 vectors produced by pass 3 Test12= 1.05D-14 1.04D-09 XBig12= 3.23D-04 3.29D-03. 77 vectors produced by pass 4 Test12= 1.05D-14 1.04D-09 XBig12= 5.16D-08 4.45D-05. 12 vectors produced by pass 5 Test12= 1.05D-14 1.04D-09 XBig12= 5.76D-12 2.56D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.04D-09 XBig12= 9.61D-16 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 467 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.456 -15.094 195.581 -1.862 -4.889 106.294 429.406 -36.890 382.092 -12.193 -33.579 216.169 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2134.800S Thu Nov 2 12:10:57 2017 -76.48924 -18.75575 -18.73819 -14.04271 -14.03060 -14.02766 -10.02794 -9.97146 -9.95177 -9.94825 -9.94671 -9.94301 -9.93999 -9.93937 -9.93834 -9.93652 -9.93461 -6.46014 -4.67672 -4.67611 -4.67550 -0.96895 -0.91728 -0.88845 -0.86695 -0.84378 -0.80983 -0.72359 -0.71126 -0.67509 -0.64153 -0.60952 -0.60101 -0.57426 -0.56653 -0.56455 -0.54892 -0.52607 -0.49878 -0.47800 -0.47188 -0.45502 -0.44197 -0.43594 -0.42727 -0.40827 -0.38987 -0.38618 -0.37954 -0.36917 -0.35289 -0.35056 -0.34421 -0.33968 -0.33841 -0.32162 -0.32102 -0.31638 -0.30630 -0.27826 -0.26304 -0.25986 -0.24996 -0.24420 -0.24321 -0.22568 -0.22477 -0.22038 -0.21231 -0.09703 -0.07610 -0.06606 -0.02929 -0.01723 0.00015 0.02529 0.03050 0.03796 0.04352 0.04574 0.04877 0.05704 0.06661 0.08083 0.08510 0.09283 0.09878 0.10633 0.11599 0.12214 0.12326 0.13263 0.14568 0.15591 0.17152 0.17390 0.18780 0.19210 0.19386 0.20047 0.21390 0.22187 0.23072 0.23306 0.24878 0.25174 0.25462 0.26186 0.27126 0.27683 0.27998 0.28641 0.29024 0.29618 0.30935 0.32513 0.33040 0.33519 0.34540 0.34676 0.35319 0.35881 0.36403 0.37075 0.37574 0.37954 0.38721 0.39153 0.39375 0.40571 0.40887 0.41510 0.43057 0.44700 0.46042 0.46818 0.47322 0.48725 0.49188 0.50465 0.53197 0.54874 0.55978 0.58296 0.59171 0.59557 0.60316 0.61345 0.62617 0.63800 0.66048 0.68388 0.69734 0.73775 0.75808 0.76200 0.79257 0.79356 0.80286 0.82583 0.82796 0.85825 0.86943 0.88132 0.88965 0.90757 0.90998 0.92737 0.94502 0.95935 0.98204 0.99224 1.01572 1.02775 1.04128 1.07159 1.07969 1.08971 1.13394 1.14806 1.16191 1.19047 1.21609 1.21966 1.24754 1.26686 1.29247 1.31379 1.34567 1.40682 1.43348 1.62071 1.70192 4.70452 4.71912 4.78975 6.30694 12.90475 22.25261 22.43787 22.44645 22.47475 22.52072 22.57031 22.57720 22.58897 22.64030 22.66301 22.75204 31.45180 31.46457 31.50649 41.51066 41.55181 166.68387 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 I P O O N N N C C C C C C C C C C C H H H H H H H H H H H H H 0.113572 1.240642 -0.578495 -0.271407 -0.463825 -0.406764 -0.801716 -0.412305 -0.365901 -0.411345 -0.387106 0.278349 0.284783 -0.268438 -0.346684 -0.326246 -0.218084 -0.168658 0.250306 0.284838 0.247927 0.251150 0.246875 0.281251 0.300790 0.248283 0.379173 0.291509 0.231416 0.239594 0.256516 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 I P O O N N N C C C C C C C C C C C 0.113572 1.240642 -0.578495 -0.271407 -0.463825 -0.406764 -0.422543 0.122840 0.133176 0.116780 0.161967 0.278349 0.284783 0.023071 -0.115267 -0.326246 0.021509 0.087858 0.00000 -6.86927236e-01 1.18829620e+00 -1.24721313e+00 2.83456299e+02 -1.50938849e+01 1.95581214e+02 -1.86203269e+00 -4.88872758e+00 1.06294378e+02 -5.0822 -0.0010 -0.0006 -0.0003 4.0525 7.3156 17.4534 30.4498 42.4034 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3927 30.3919 42.3936 52.6994 61.6036 96.9204 105.7031 126.6486 139.0138 148.9411 160.1103 179.2709 196.8658 202.8168 256.7381 275.7320 306.1487 331.5932 342.6127 379.9237 416.5225 426.2710 456.4100 506.3722 529.2421 580.4496 634.9816 640.0452 675.8141 677.6301 727.9145 765.5975 779.3215 787.4376 803.8747 806.1987 818.1173 851.6646 881.2742 887.0597 915.3362 936.9613 980.7796 984.7154 992.7312 1002.5872 1014.7416 1059.2154 1075.9313 1080.8127 1096.9263 1103.6632 1111.7014 1118.8866 1121.2848 1129.9577 1152.9966 1163.2379 1186.9456 1223.1115 1236.7885 1242.5367 1290.2877 1372.9815 1374.7494 1412.9918 1454.7612 1457.6327 1457.8449 1472.1097 1478.0503 1557.7454 1592.2029 1594.4639 3078.6553 3079.3844 3086.3705 3089.9771 3135.2602 3154.2496 3170.9653 3174.8395 3186.0531 3188.8962 3203.0789 3206.7179 3526.4411 6.3353 5.0896 4.1382 5.2926 2.8949 6.7872 6.3563 3.6830 5.6338 6.9700 4.2774 6.5446 4.7269 5.4330 7.1917 4.2550 5.6409 5.7184 4.7434 5.1829 4.4091 4.4972 4.9767 5.8597 7.0331 4.2504 6.0579 1.4564 5.7481 3.7902 2.6999 7.4830 5.0238 6.1151 1.4671 1.3884 1.1517 8.3972 4.1665 4.7728 1.3799 1.4851 3.8342 1.5581 1.0582 1.0636 13.7020 2.8196 1.2718 1.2961 1.6350 2.0611 1.3328 1.3489 1.3216 1.2774 1.3983 1.3852 1.0918 1.9024 3.1488 3.2712 1.2941 2.6755 6.7951 2.6370 1.0826 1.9879 1.1991 1.1720 1.1442 6.9995 8.0692 6.7960 1.0514 1.0494 1.0607 1.0576 1.0873 1.0928 1.0929 1.0981 1.1181 1.1191 1.1175 1.1183 1.0765 0.0011 0.0028 0.0044 0.0087 0.0065 0.0376 0.0418 0.0348 0.0641 0.0911 0.0646 0.1239 0.1079 0.1317 0.2793 0.1906 0.3115 0.3705 0.3281 0.4408 0.4507 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