Gaussian 09 GINC-KIMIK2063 CBGUSER 000272293 EM64L-G09RevD.01 14-Mar-2018 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 253.64159999999987 0 1 AuxInfo=1/0/N:19,17,18,12,13,15,16,6,9,10,7,8,11,4,3,5,14,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:31ClN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s4;s5;s7;s10;s6;s9s12;s1s2s8;s11;s11;s15;s16;s17s18;s6;s7;s8;s9;s10;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5472.inp" -scrdir="/scratch/" chk=000272293.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 000272293 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 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 15 15 16 16 17 17 18 18 19 14 5 14 4 5 6 7 8 9 12 20 10 21 14 22 13 23 11 24 15 16 13 25 26 17 27 18 28 19 29 19 30 31 1.7282 1.3941 1.3263 1.4407 1.4254 1.4281 1.4725 1.3789 1.4324 1.3734 1.0902 1.3394 1.0941 1.4285 1.0888 1.3716 1.092 1.4722 1.0954 1.4044 1.4062 1.4259 1.0894 1.0905 1.3976 1.0883 1.3962 1.0888 1.398 1.0891 1.3993 1.0892 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 4 4 5 3 3 7 2 2 3 3 3 12 4 4 10 4 4 14 5 5 13 7 7 11 10 10 15 6 6 13 9 9 12 1 1 2 11 11 17 11 11 18 15 15 19 16 16 19 17 17 18 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 5 6 6 7 8 8 3 9 9 12 20 20 10 21 21 14 22 22 13 23 23 11 24 24 15 16 16 13 25 25 12 26 26 2 8 8 17 27 27 18 28 28 19 29 29 19 30 30 18 31 31 117.4071 118.1455 123.4591 118.3933 120.0488 119.3284 120.614 121.9248 117.8939 120.1812 120.5579 118.7976 120.6435 123.0339 114.7255 122.2354 118.1535 121.9401 119.9033 119.5913 118.2073 122.2013 123.6491 121.3327 115.0181 121.2196 119.2267 119.5514 120.6621 120.7412 118.5966 120.6112 120.6908 118.698 117.6581 117.3029 125.0389 120.0722 120.0394 119.8861 120.065 120.0374 119.8961 120.2194 119.818 119.9626 120.2172 119.8577 119.9251 119.8723 120.0953 120.0324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 14 14 5 5 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 7 7 2 2 3 3 3 3 20 20 4 4 21 21 4 4 22 22 5 5 23 23 7 7 24 24 10 10 16 16 10 10 15 15 6 6 25 25 11 11 27 27 11 11 28 28 15 15 29 29 16 16 30 30 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 5 5 14 14 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 3 9 1 8 7 8 7 8 2 9 2 9 12 20 12 20 10 21 10 21 14 22 14 22 13 23 13 23 13 25 13 25 11 24 11 24 1 2 1 2 12 26 12 26 15 16 15 16 17 27 17 27 18 28 18 28 9 26 9 26 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 31 0.0944 -179.7814 179.8093 -0.247 178.4627 -0.4693 -2.0815 178.9866 0.2558 -179.8712 -179.2281 0.6449 -179.9951 -0.3547 -0.5405 179.0999 123.4897 -57.331 -57.5923 121.587 0.3364 179.6971 -178.5893 0.7713 179.5524 -0.3721 -0.3256 179.7498 0.1143 179.9998 -179.5194 0.3661 179.5775 -0.2746 0.4588 -179.3932 179.9734 0.0295 0.5993 -179.3446 -0.1129 179.9954 179.8086 -0.0832 41.1255 -139.4327 -139.0139 40.4278 179.7048 0.2613 0.2649 -179.1787 179.9713 0.4027 -0.5775 179.8539 0.222 -179.8841 -179.6659 0.228 0.1468 -179.8541 179.5912 -0.4098 0.48 -179.6132 -179.9508 -0.044 -0.2477 179.8467 179.7532 -0.1523 -0.0664 179.8392 -179.9732 -0.0676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 186 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= 10153 NPrTT= 51794 LenC2= 8694 LenP2D= 28214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.14D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00284 0.00341 0.01626 0.01690 0.01731 0.01743 0.01756 0.01912 0.01946 0.01979 0.01998 0.02011 0.02051 0.02065 0.02077 0.02080 0.02097 0.02104 0.02112 0.02114 0.02123 0.02133 0.02165 0.02186 0.02269 0.02295 0.02840 0.03791 0.14597 0.15585 0.15993 0.15995 0.16000 0.16000 0.16001 0.16002 0.16006 0.16022 0.16102 0.16242 0.17166 0.21830 0.22000 0.22011 0.22128 0.22564 0.23000 0.23822 0.24146 0.24427 0.24862 0.25085 0.25672 0.26686 0.28459 0.34230 0.34503 0.34586 0.34763 0.34828 0.34884 0.34904 0.34922 0.34950 0.34987 0.35019 0.35160 0.36245 0.36585 0.37752 0.38976 0.39037 0.40363 0.41209 0.41570 0.41788 0.42106 0.45190 0.45726 0.45796 0.46029 0.47513 0.48491 0.49317 0.51526 0.57869 0.58715 RFO step: Lambda=-1.52289256D-07. 1 2 3 0.00183438 0.00000159 0.00000000 0.00000097 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3.47240 2.63043 2.49652 2.75315 2.74225 2.70592 2.77937 2.66413 2.70056 2.64323 2.06800 2.59195 2.07162 2.68513 2.06303 2.63968 2.06708 2.77880 2.07833 2.69624 2.69376 2.69996 2.06993 2.06970 2.66039 2.07039 2.66456 2.07347 2.67800 2.07058 2.67176 2.07001 2.07005 2.04154 2.06213 2.16245 2.05854 2.11614 2.05028 2.11648 2.13579 2.05163 2.09575 2.11238 2.09417 2.07650 2.18486 2.02978 2.06854 2.07478 2.12052 2.08714 2.10070 2.05025 2.13223 2.21583 2.06476 2.00226 2.15506 2.06799 2.06012 2.10378 2.09116 2.08822 2.09501 2.09722 2.09094 2.04502 2.03645 2.20163 2.10793 2.09586 2.07935 2.11548 2.07833 2.08937 2.10204 2.09016 2.09098 2.09460 2.09265 2.09593 2.08618 2.09762 2.09938 -0.00583 -3.14081 -3.14040 -0.01372 3.10691 -0.00914 -0.04702 3.12011 0.01692 -3.13145 -3.11307 0.02174 3.13463 -0.02471 -0.01928 3.10456 2.78907 -0.34870 -0.37904 2.76638 -0.00805 3.09196 -3.12410 -0.02408 3.12568 -0.01129 -0.00945 3.13676 0.00441 3.14040 -3.11960 0.01639 3.11018 -0.06102 -0.03532 3.07666 -3.13531 0.02112 0.04705 -3.07970 -0.00592 -3.14067 3.13084 -0.00392 -0.09384 3.05293 3.07645 -0.05996 3.14035 -0.01143 -0.00641 3.12500 -3.14013 -0.00174 0.00637 -3.13843 0.00861 -3.13980 -3.12739 0.00739 0.00235 3.13950 -3.12915 0.00799 -0.00224 3.14003 -3.14060 0.00166 0.00195 3.14012 -3.13520 0.00297 -0.00200 -3.14017 3.13891 0.00074 0.00013 0.00007 -0.00012 0.00002 -0.00006 0.00003 0.00004 -0.00006 0.00000 -0.00004 0.00001 -0.00010 0.00001 0.00006 0.00000 -0.00002 0.00000 0.00003 0.00001 -0.00005 0.00002 0.00004 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00004 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00004 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00076 0.00009 -0.00025 0.00007 -0.00006 0.00009 -0.00004 -0.00006 -0.00002 -0.00011 0.00003 -0.00022 0.00007 0.00008 -0.00001 -0.00006 -0.00002 0.00001 0.00005 -0.00008 0.00008 0.00009 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00005 0.00010 -0.00002 -0.00008 -0.00012 0.00003 0.00009 -0.00017 0.00008 0.00009 0.00004 0.00000 -0.00004 -0.00002 -0.00022 0.00024 -0.00017 0.00007 0.00010 -0.00005 0.00015 -0.00010 0.00005 0.00006 -0.00011 0.00001 0.00002 -0.00003 -0.00001 0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00006 -0.00023 0.00017 0.00002 -0.00001 -0.00001 0.00002 0.00000 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0.00001 0.00002 0.00001 -0.00004 0.00004 -0.00001 0.00004 -0.00002 -0.00002 -0.00002 0.00004 -0.00004 -0.00006 0.00010 -0.00007 0.00001 0.00006 -0.00003 0.00003 -0.00001 -0.00003 -0.00005 0.00008 -0.00016 0.00008 0.00009 -0.00014 0.00007 0.00007 0.00002 0.00006 -0.00008 -0.00001 0.00009 -0.00008 0.00008 -0.00006 -0.00002 -0.00003 -0.00002 0.00005 -0.00004 0.00002 0.00003 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00027 0.00015 0.00000 -0.00019 0.00007 -0.00027 -0.00002 -0.00036 -0.00004 0.00008 0.00004 0.00016 -0.00006 0.00003 -0.00014 -0.00005 -0.00089 -0.00093 -0.00053 -0.00057 0.00035 0.00028 0.00001 -0.00006 0.00001 0.00006 -0.00010 -0.00005 0.00006 0.00007 -0.00002 -0.00001 -0.00023 0.00011 -0.00019 0.00014 -0.00031 -0.00012 -0.00024 -0.00006 0.00002 0.00003 -0.00003 -0.00002 -0.00058 -0.00051 -0.00090 -0.00083 -0.00008 -0.00018 -0.00014 -0.00024 0.00016 0.00004 0.00023 0.00010 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00011 0.00012 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0.00015 0.00009 0.00004 -0.00001 -0.00013 -0.00003 -0.00022 -0.00012 -0.00001 -0.00002 0.00006 0.00004 -0.00027 -0.00036 -0.00003 -0.00012 0.00021 0.00020 0.00026 0.00026 -0.00005 -0.00004 -0.00015 -0.00014 -0.00055 -0.00059 -0.00047 -0.00051 -0.00034 -0.00079 -0.00030 -0.00075 0.00032 0.00027 0.00029 0.00023 0.00016 0.00015 0.00018 0.00017 0.00010 0.00005 0.00054 0.00049 -0.00006 -0.00001 -0.00001 0.00004 0.00013 0.00001 0.00018 0.00006 -0.00015 -0.00002 -0.00020 -0.00007 3.47318 2.63062 2.49617 2.75320 2.74207 2.70600 2.77950 2.66398 2.70054 2.64312 2.06803 2.59173 2.07168 2.68531 2.06302 2.63964 2.06706 2.77890 2.07837 2.69611 2.69380 2.70009 2.06992 2.06970 2.66044 2.07042 2.66455 2.07346 2.67799 2.07058 2.67179 2.07001 2.07004 2.04160 2.06224 2.16239 2.05849 2.11600 2.05035 2.11655 2.13560 2.05170 2.09587 2.11237 2.09412 2.07656 2.18477 2.02957 2.06884 2.07458 2.12063 2.08723 2.10062 2.05035 2.13220 2.21571 2.06490 2.00224 2.15493 2.06808 2.06017 2.10379 2.09127 2.08812 2.09500 2.09731 2.09085 2.04517 2.03616 2.20177 2.10792 2.09583 2.07939 2.11545 2.07835 2.08937 2.10204 2.09021 2.09092 2.09460 2.09261 2.09598 2.08617 2.09755 2.09946 -0.00582 -3.14088 -3.14069 -0.01400 3.10664 -0.00952 -0.04724 3.11978 0.01724 -3.13105 -3.11281 0.02210 3.13433 -0.02508 -0.01953 3.10425 2.78712 -0.35088 -0.38087 2.76432 -0.00790 3.09206 -3.12405 -0.02410 3.12555 -0.01132 -0.00966 3.13664 0.00440 3.14038 -3.11955 0.01643 3.10991 -0.06138 -0.03535 3.07654 -3.13510 0.02133 0.04731 -3.07945 -0.00596 -3.14071 3.13068 -0.00406 -0.09440 3.05234 3.07598 -0.06047 3.14001 -0.01222 -0.00671 3.12425 -3.13980 -0.00147 0.00665 -3.13820 0.00877 -3.13964 -3.12721 0.00755 0.00245 3.13954 -3.12861 0.00848 -0.00230 3.14002 -3.14061 0.00170 0.00207 3.14013 -3.13502 0.00304 -0.00215 -3.14020 3.13872 0.00067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000023 0.007302 0.001834 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.840842e-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 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 15 15 16 16 17 17 18 18 19 14 5 14 4 5 6 7 8 9 12 20 10 21 14 22 13 23 11 24 15 16 13 25 26 17 27 18 28 19 29 19 30 31 1.8375 1.392 1.3211 1.4569 1.4511 1.4319 1.4708 1.4098 1.4291 1.3987 1.0943 1.3716 1.0963 1.4209 1.0917 1.3969 1.0939 1.4705 1.0998 1.4268 1.4255 1.4288 1.0954 1.0952 1.4078 1.0956 1.41 1.0972 1.4171 1.0957 1.4138 1.0954 1.0954 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 4 4 5 3 3 7 2 2 3 3 3 12 4 4 10 4 4 14 5 5 13 7 7 11 10 10 15 6 6 13 9 9 12 1 1 2 11 11 17 11 11 18 15 15 19 16 16 19 17 17 18 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 5 6 6 7 8 8 3 9 9 12 20 20 10 21 21 14 22 22 13 23 23 11 24 24 15 16 16 13 25 25 12 26 26 2 8 8 17 27 27 18 28 28 19 29 29 19 30 30 18 31 31 116.9715 118.1515 123.8991 117.9458 121.2458 117.4721 121.2655 122.3716 117.55 120.0774 121.0304 119.987 118.975 125.1832 116.2977 118.5187 118.8763 121.497 119.5842 120.3612 117.4707 122.1675 126.9575 118.3019 114.7211 123.4757 118.4874 118.0363 120.538 119.8149 119.6463 120.035 120.1616 119.8022 117.171 116.6801 126.1438 120.7755 120.0837 119.1382 121.2082 119.0796 119.7119 120.438 119.7573 119.8042 120.0117 119.9003 120.088 119.5292 120.185 120.2856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D68 D69 D70 D71 D72 D73 D74 D75 14 14 5 5 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 7 7 2 2 3 3 3 3 20 20 4 4 21 21 4 4 22 22 5 5 23 23 7 7 24 24 10 10 16 16 10 10 15 15 6 6 25 25 11 11 27 27 11 11 28 28 15 15 29 29 16 16 30 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 5 5 14 14 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 3 9 1 8 7 8 7 8 2 9 2 9 12 20 12 20 10 21 10 21 14 22 14 22 13 23 13 23 13 25 13 25 11 24 11 24 1 2 1 2 12 26 12 26 15 16 15 16 17 27 17 27 18 28 18 28 9 26 9 26 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 -0.3343 -179.9549 -179.9318 -0.7858 178.013 -0.5236 -2.6943 178.7691 0.9696 -179.419 -178.3658 1.2455 179.6011 -1.4159 -1.1049 177.8781 159.8017 -19.9788 -21.7173 158.5021 -0.4615 177.1564 -178.9977 -1.3799 179.0884 -0.647 -0.5414 179.7232 0.2529 179.9319 -178.7402 0.9388 178.2005 -3.4962 -2.0234 176.2799 -179.64 1.2104 2.6957 -176.454 -0.339 -179.9471 179.3837 -0.2245 -5.3769 174.9202 176.2677 -3.4353 179.9288 -0.6547 -0.367 179.0495 -179.9159 -0.0996 0.3648 -179.8188 0.4933 -179.8972 -179.1863 0.4233 0.1347 179.88 -179.2873 0.458 -0.1281 179.9106 -179.9433 0.0954 0.1115 179.9156 -179.6337 0.1704 -0.1148 -179.9187 179.8464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 253.64159999999987 AuxInfo=1/0/N:19,17,18,12,13,15,16,6,9,10,7,8,11,4,3,5,14,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:31ClN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s4;s5;s7;s10;s6;s9s12;s1s2s8;s11;s11;s15;s16;s17s18;s6;s7;s8;s9;s10;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.621763 0.000000 4.486589 2.465128 0.000000 3.977084 2.843512 1.440667 0.000000 3.916355 1.394103 1.425383 2.458569 0.000000 5.912139 3.745153 1.428087 2.526581 2.450931 0.000000 5.175132 4.315799 2.523558 1.472512 3.812047 2.966877 0.000000 2.700317 2.444398 2.433709 1.378895 2.788995 3.762807 2.477429 0.000000 5.039150 2.421540 2.477195 3.778098 1.432427 2.824694 5.000169 4.221301 0.000000 5.655677 5.179498 3.593249 2.472369 4.812415 3.989798 1.339401 3.111125 6.020968 0.000000 7.027440 6.624663 4.874848 3.847178 6.180960 4.993845 2.479263 4.516247 7.319594 1.472230 0.000000 6.661342 4.198532 2.433103 3.770455 2.805066 1.373402 4.339921 4.865917 2.430244 5.336155 6.303280 0.000000 6.288545 3.675328 2.826610 4.266108 2.423532 2.432419 5.197328 5.052165 1.371595 6.224342 7.361449 1.425863 0.000000 1.728167 1.326318 2.758563 2.408437 2.324843 4.184047 3.773441 1.428453 3.622813 4.471716 5.909060 4.975013 4.747482 0.000000 8.072366 7.310946 5.228384 4.490658 6.631563 4.965679 3.053758 5.432825 7.595321 2.506608 1.404384 6.157192 7.388336 6.781885 0.000000 7.503416 7.536915 6.063515 4.886270 7.282232 6.331425 3.639188 5.255041 8.503351 2.483238 1.406188 7.656289 8.653727 6.649773 2.428506 0.000000 9.358225 8.699027 6.613005 5.868979 8.021840 6.275204 4.414807 6.757265 8.960224 3.783903 2.427496 7.403512 8.687016 8.132123 1.397627 2.798298 0.000000 8.871314 8.887396 7.287778 6.174102 8.564436 7.398983 4.834990 6.613362 9.738322 3.767481 2.427772 8.685801 9.781809 8.020510 2.798385 1.396238 2.420960 0.000000 9.715200 9.405969 7.525889 6.591073 8.891608 7.377984 5.150845 7.266231 9.943965 4.277061 2.804983 8.578473 9.799489 8.679337 2.423739 2.423656 1.397981 1.399304 0.000000 6.551101 4.631098 2.174359 2.758590 3.435538 1.090172 2.612049 4.125359 3.914835 3.510905 4.259377 2.144991 3.426398 4.844530 4.021414 5.648303 5.277564 6.597327 6.445000 0.000000 5.894183 4.866047 2.869742 2.170945 4.206709 2.964557 1.094077 3.249690 5.249156 2.134079 2.755158 4.273674 5.266236 4.455493 2.885092 3.990486 4.158092 4.983908 5.055051 2.415510 0.000000 2.826629 3.404062 3.439577 2.162237 3.876083 4.679489 2.726515 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0.20269 0.23882 1.17439 0.81410 0.75567 0.51193 0.92247 0.90815 0.79031 -0.01568 0.15017 0.22658 1.17439 0.81412 0.75624 0.51159 0.93198 0.90036 0.78845 0.06214 0.08907 0.19863 1.17439 0.81414 0.75641 0.51808 0.94372 0.88711 0.78907 0.14257 0.01965 0.19457 0.51858 0.23481 0.51449 0.22078 0.51218 0.21666 0.51249 0.21848 0.51448 0.23477 0.51836 0.24783 0.51764 0.24449 0.51993 0.23637 0.51927 0.23667 0.51904 0.24902 0.51896 0.24820 0.51889 0.24537 3.5938 2.6347 -0.7233 4.5145 -114.7979 -109.9736 -119.7395 -12.9072 1.8511 -4.7542 0.0391 4.8634 -4.9025 -12.9072 1.8511 -4.7542 151.0947 101.2502 -29.1601 30.0531 74.1989 -21.6468 18.3297 17.1383 -17.8340 -19.9728 -7179.9779 -2280.1320 -285.7241 -403.2885 64.6596 -248.6649 195.9086 67.9979 238.8360 -1621.1974 -1438.7010 -458.0619 14.2844 45.7649 -31.7696 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 0 253.64159999999987 AuxInfo=1/0/N:19,17,18,12,13,15,16,6,9,10,7,8,11,4,3,5,14,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:31ClN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s4;s5;s7;s10;s6;s9s12;s1s2s8;s11;s11;s15;s16;s17s18;s6;s7;s8;s9;s10;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.709026 0.000000 4.605797 2.491251 0.000000 4.103607 2.885912 1.456907 0.000000 4.007485 1.391964 1.451136 2.494660 0.000000 6.033362 3.765304 1.431914 2.549508 2.470574 0.000000 5.287471 4.356309 2.551226 1.470781 3.856158 3.019774 0.000000 2.782107 2.445127 2.450542 1.409799 2.792096 3.793934 2.510587 0.000000 5.115009 2.412453 2.495331 3.808641 1.429074 2.838661 5.044923 4.220901 0.000000 5.590316 5.262812 3.811851 2.523734 5.005105 4.345133 1.371603 3.025817 6.276624 0.000000 6.985467 6.713887 5.079318 3.908810 6.369155 5.341448 2.543388 4.481036 7.572355 1.470478 0.000000 6.788942 4.225106 2.464095 3.819929 2.834333 1.398735 4.417831 4.912054 2.447542 5.741417 6.711747 0.000000 6.401343 3.697678 2.862849 4.318477 2.451825 2.455338 5.269279 5.087640 1.396860 6.582290 7.719098 1.428760 0.000000 1.837515 1.321099 2.768524 2.437476 2.313211 4.195982 3.798998 1.420910 3.606801 4.435070 5.896714 4.997592 4.763941 0.000000 8.052658 7.435913 5.470573 4.554281 6.868890 5.389867 3.085404 5.403425 7.921471 2.551967 1.426788 6.666816 7.837965 6.787558 0.000000 7.501682 7.651145 6.278122 5.006122 7.477715 6.655305 3.789104 5.298456 8.744101 2.488745 1.425476 8.030641 8.984914 6.689716 2.445333 0.000000 9.356303 8.839994 6.862351 5.958722 8.270130 6.694664 4.489623 6.763628 9.296487 3.832205 2.464395 7.916716 9.145597 8.162016 1.407820 2.817584 0.000000 8.889943 9.025320 7.525672 6.314859 8.785899 7.753470 5.003922 6.684021 10.010077 3.795666 2.470439 9.098322 10.149053 8.084485 2.827229 1.410026 2.445859 0.000000 9.736865 9.559984 7.782794 6.722243 9.140682 7.775870 5.291914 7.322261 10.262289 4.325271 2.855808 9.053502 10.226312 8.741688 2.451871 2.445680 1.417139 1.413835 0.000000 6.702988 4.672590 2.194159 2.803769 3.469882 1.094338 2.698199 4.193423 3.932534 3.933443 4.683975 2.153382 3.440151 4.886381 4.533309 6.037139 5.769361 7.016584 6.907923 0.000000 6.210481 4.944787 2.751779 2.189435 4.177863 2.690288 1.096253 3.442103 5.155133 2.125762 2.787400 4.031124 5.099298 4.607868 2.783882 4.185794 4.152040 5.201396 5.193250 2.051828 0.000000 2.870352 3.400573 3.460550 2.188050 3.880380 4.720985 2.762968 1.091707 5.308177 2.773844 4.128043 5.920315 6.168602 2.177726 5.224035 4.713621 6.497903 6.099165 6.877452 4.958483 3.801667 0.000000 5.111024 2.590951 3.469399 4.657262 2.163551 3.932002 5.986270 4.810933 1.093853 7.162499 8.510524 3.455046 2.185107 3.906555 8.933309 9.630261 10.320309 10.932457 11.249431 5.025978 6.179847 5.863328 0.000000 4.957180 5.103127 4.151871 2.751233 5.122043 4.947255 2.126330 2.736925 6.479596 1.099805 2.173601 6.315907 6.982036 4.091326 3.488774 2.623494 4.637494 4.032154 4.861513 4.717202 3.092932 2.192434 7.256751 0.000000 7.874964 5.320119 3.454177 4.709029 3.929631 2.163289 5.068238 5.898006 3.434873 6.356797 7.154863 1.095361 2.188474 6.073102 6.915156 8.498578 8.057160 9.454302 9.263628 2.473536 4.490712 6.865829 4.359698 7.038840 0.000000 7.280150 4.576116 3.958002 5.413698 3.446544 3.441994 6.339993 6.153459 2.165206 7.657760 8.761873 2.190059 1.095236 5.732095 8.815072 10.039991 10.090036 11.179220 11.207302 4.334462 6.109114 7.239270 2.529604 8.070487 2.514926 0.000000 7.993942 7.049712 4.904202 4.216393 6.330276 4.633088 2.812387 5.260814 7.264932 2.800976 2.191624 5.836766 7.060153 6.566569 1.095603 3.445045 2.164338 3.922665 3.437781 3.722355 2.155185 5.283218 8.306105 3.874299 6.014323 7.995385 0.000000 6.957580 7.430740 6.382289 5.029858 7.440935 6.956811 4.049956 5.049466 8.768809 2.680951 2.180885 8.337270 9.160126 6.367523 3.440121 1.097232 3.914815 2.173873 3.438236 6.479597 4.683379 4.328034 9.575804 2.342700 8.909731 10.233517 4.354982 0.000000 10.196379 9.489372 7.373210 6.622016 8.805239 7.022551 5.166877 7.542955 9.725643 4.719446 3.454160 8.140320 9.437643 8.910498 2.171118 3.913281 1.095706 3.438688 2.180005 6.029246 4.627715 7.367170 10.777218 5.610502 8.147256 10.319772 2.485136 5.010512 0.000000 9.420810 9.789370 8.440688 7.180044 9.647223 8.742129 5.943505 7.411032 10.906935 4.662672 3.459043 10.094700 11.107162 8.779005 3.922623 2.174387 3.440854 1.095401 2.179831 8.039054 6.230157 6.729664 11.796004 4.701985 10.477013 12.146962 5.018056 2.499909 4.346858 0.000000 10.807118 10.652851 8.844523 7.809206 10.215539 8.776183 6.370766 8.414778 11.314886 5.420624 3.951225 10.021437 11.231159 9.834692 3.443390 3.439840 2.183864 2.181965 1.095421 7.868645 6.216898 7.952378 12.313426 5.934893 10.168185 12.191522 4.338553 4.344425 2.512520 2.515424 0.000000 0.5203510 0.1636424 0.1256460 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 214 214 214 214 MxSgAt= 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 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= 10153 NPrTT= 51794 LenC2= 8636 LenP2D= 27880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.40D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 210 210 210 214 214 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1168.47820930462 -1168.53286290299 -0.054653598370 -1168.67896050156 -0.146097598569 -1168.15915833292 0.519802168644 -1168.69761434883 -0.538456015912 -1168.75363218995 -0.056017841119 -1168.75438248598 -0.000750296034 -1168.75445467250 -0.000072186520 -1168.75449279675 -0.000038124252 -1168.75452787460 -0.000035077845 -1168.75452742529 0.000000449305 -1168.75452810068 -0.000000675391 -1168.75452820879 -0.000000108112 -1168.75452823308 -0.000000024289 -1168.75452823337 -0.000000000287 -1168.75452823353 -0.000000000157 -1168.75452823351 0.000000000023 -1168.75452823 17 1.164613966695e+03 -5.362662940989e+03 1.717404770464e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 402653184 MDV= 96116176 LenX= 96116176 LenY= 96066451 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.41392333e+00 1.03655868e+00 -2.84566219e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.013081436 -0.040882591 0.008711161 -0.002048133 0.003141781 -0.000728322 0.003911196 0.002686750 -0.003454259 0.005828204 0.012675718 -0.002838352 -0.013847918 -0.007578804 0.002858056 0.014188690 -0.011545851 -0.000230015 -0.019109893 0.004537054 -0.009070840 -0.008078949 -0.011093413 0.005189812 -0.004063111 -0.019670014 0.003844610 0.019533786 -0.005178874 0.008150379 -0.010350646 -0.003137615 0.003403262 -0.010122154 0.013901197 -0.001140809 0.001755173 0.018854341 -0.003407792 0.009007077 0.033715647 -0.005912113 -0.001342723 0.004970539 -0.004865526 0.000844099 -0.003404724 0.005122799 0.001367747 0.009133785 -0.005659411 0.007041426 -0.008013758 0.002946456 0.010872617 0.001270670 -0.001714052 0.003124493 0.001565377 -0.000061249 0.005504147 0.002887076 -0.001353431 0.002184331 -0.001328644 -0.000953050 -0.000703918 -0.001477530 0.000426237 -0.004747005 -0.002968463 0.000585519 0.002029218 0.003674286 -0.000815727 -0.003004366 0.001943833 0.000080777 -0.003846048 0.003442843 -0.000227931 -0.002215230 -0.004023204 0.002258598 0.001510935 0.003993777 -0.001702723 0.003090796 -0.003035755 0.001084138 0.004767595 0.000944568 -0.000526203 0.040882591 0.008726450 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1168.77048418912 -1168.77054821925 -0.000064030133 -1168.77054817170 0.000000047549 -1168.77054839564 -0.000000223935 -1168.77054849080 -0.000000095156 -1168.77054849826 -0.000000007468 -1168.77054849853 -0.000000000263 -1168.77054849856 -0.000000000035 -1168.77054849858 -0.000000000020 -1168.77054850 9 1.163792575895e+03 -5.321955939506e+03 1.697480558080e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 402653184 MDV= 96116176 LenX= 96116176 LenY= 96066451 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= 24753 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 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14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 0.74384 1.22400 0.97485 1.00999 1.09076 0.91929 1.80227 1.78379 1.80126 0.22730 0.22891 0.22801 0.91790 0.67985 0.89775 0.94647 0.60509 0.96593 1.15970 0.83034 0.88321 0.74317 1.14689 0.93051 0.86544 0.21147 -0.10510 0.26798 1.17433 0.81376 0.74972 0.48217 0.90637 0.91816 0.78601 -0.18690 -0.12057 0.21626 1.17440 0.81381 0.75900 0.42576 0.91687 0.91779 0.74945 -0.17228 -0.18465 0.20258 1.17438 0.81382 0.76371 0.41455 0.93009 0.86000 0.78696 0.03989 0.07891 0.21673 1.17436 0.81400 0.75123 0.55875 0.94518 0.90846 0.76477 0.15914 0.05222 0.24637 1.17433 0.81391 0.74555 0.56885 0.90608 0.90470 0.81189 0.01826 0.15063 0.20703 1.17432 0.81398 0.74824 0.54867 0.90717 0.93533 0.78845 0.01578 0.09581 0.22975 1.17440 0.81401 0.75629 0.54644 0.94032 0.91829 0.75120 0.17493 0.01250 0.22249 1.17441 0.81388 0.75496 0.56550 0.91866 0.88130 0.79883 0.00893 0.17161 0.21794 1.17438 0.81393 0.75773 0.41720 0.90933 0.86772 0.82152 -0.13602 -0.13595 0.02554 1.17441 0.81410 0.75427 0.54132 0.91115 0.93951 0.75332 -0.02578 0.15544 0.24129 1.17442 0.81413 0.75655 0.54353 0.92501 0.92837 0.74901 0.04836 0.04733 0.23764 1.17444 0.81404 0.75176 0.64051 0.91986 0.79610 0.81114 0.23385 -0.01189 0.22583 1.17438 0.81401 0.75167 0.56099 0.92997 0.86419 0.81683 0.10572 0.16830 0.19956 1.17440 0.81402 0.75382 0.55675 0.92317 0.87024 0.81184 0.07077 0.19973 0.22171 1.17442 0.81410 0.75503 0.53092 0.91579 0.87323 0.81480 -0.01212 0.16925 0.20158 1.17441 0.81413 0.75473 0.53416 0.92669 0.86735 0.81176 0.05797 0.11611 0.18030 1.17443 0.81415 0.75722 0.53401 0.94008 0.85461 0.80232 0.14098 0.07007 0.14979 0.51756 0.25816 0.51804 0.27067 0.51201 0.23522 0.51151 0.22003 0.51647 0.25880 0.51550 0.25333 0.51498 0.24893 0.51792 0.25711 0.51569 0.25234 0.51566 0.25495 0.51561 0.25263 0.51526 0.25087 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 Cl N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.047258 0.066390 0.260700 0.397261 -0.079044 -0.374468 -0.301222 -0.257503 -0.310863 -0.306008 0.484628 -0.259033 -0.224332 -0.355635 -0.385618 -0.396465 -0.237001 -0.237609 -0.237658 0.224281 0.211286 0.252769 0.268468 0.224726 0.231170 0.236090 0.224966 0.231967 0.229391 0.231757 0.233868 0.00000 1.69299182e+00 1.34072829e+00 -2.63425410e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3032 3.4078 -0.6696 5.5298 -110.0958 -112.3459 -121.0880 -14.8594 2.6893 -5.6179 4.4141 2.1640 -6.5781 -14.8594 2.6893 -5.6179 161.3653 113.0975 -27.2475 32.1320 84.3626 -16.7760 22.5537 18.3974 -17.0638 -24.4724 -7349.7993 -2358.2093 -298.9708 -302.9150 116.2628 -177.1213 204.3268 61.3597 240.6507 -1734.9850 -1487.1008 -465.7977 -19.4856 55.3526 7.7386 0 -1168.7705485 7.196E-9 5.098E-5 3.2817592,1.6088751,-4.8906343,-11.047586,1.9994264,-4.1767672 C01 [X(C17H12Cl1N1)] 1.6929918 1.3407283 -0.2634254 @ -0.000010193 -0.000128382 0.000025613 0.000092678 -0.000141538 0.000016239 -0.000052828 -0.000053119 0.000024427 -0.000046551 -0.000099076 0.000003593 0.000065168 0.000125724 -0.000011555 -0.000043024 0.000048739 -0.000006131 0.000144294 -0.000023156 0.000036294 0.000090378 0.000045269 -0.000022878 -0.000011081 0.000004651 -0.000005639 -0.000142929 0.000048017 -0.000019715 0.000052293 0.000041239 -0.000033152 0.000086944 -0.000015982 0.000000129 -0.000056325 -0.000041587 0.000012097 -0.000147235 0.000218982 -0.000027130 -0.000042392 -0.000023903 0.000039734 0.000011804 -0.000015471 0.000004639 0.000018784 0.000001805 -0.000002442 -0.000004641 -0.000000378 0.000003934 0.000004001 0.000004900 -0.000006547 0.000008023 0.000001424 0.000001090 -0.000017544 0.000011455 -0.000016006 -0.000008117 -0.000005300 0.000009256 0.000003853 0.000002679 0.000003715 0.000018428 -0.000009008 0.000005688 -0.000013234 0.000000011 0.000003422 0.000008189 0.000008711 -0.000002672 -0.000009649 -0.000010657 -0.000021659 0.000002762 -0.000000466 -0.000005311 0.000003833 -0.000000089 0.000000241 -0.000002632 -0.000003395 -0.000003147 -0.000003060 0.000007901 -0.000006126 253.64159999999987 AuxInfo=1/0/N:19,17,18,12,13,15,16,6,9,10,7,8,11,4,3,5,14,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:31ClN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s4;s5;s7;s10;s6;s9s12;s1s2s8;s11;s11;s15;s16;s17s18;s6;s7;s8;s9;s10;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000272293 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C17H12ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.64159999999987 0 1 AuxInfo=1/0/N:19,17,18,12,13,15,16,6,9,10,7,8,11,4,3,5,14,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:31ClN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s4;s5;s7;s10;s6;s9s12;s1s2s8;s11;s11;s15;s16;s17s18;s6;s7;s8;s9;s10;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12966.inp" -scrdir="/scratch/" chk=000272293-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 000272293 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 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000274 0.000067 0.092982 0.030641 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.879058e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1291.9122833298 222 516 222 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 0 253.64159999999987 AuxInfo=1/0/N:19,17,18,12,13,15,16,6,9,10,7,8,11,4,3,5,14,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:31ClN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s4;s5;s7;s10;s6;s9s12;s1s2s8;s11;s11;s15;s16;s17s18;s6;s7;s8;s9;s10;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.709026 0.000000 4.605796 2.491251 0.000000 4.103607 2.885912 1.456906 0.000000 4.007486 1.391964 1.451137 2.494660 0.000000 6.033362 3.765305 1.431914 2.549508 2.470574 0.000000 5.287470 4.356308 2.551226 1.470781 3.856158 3.019774 0.000000 2.782107 2.445127 2.450542 1.409800 2.792097 3.793934 2.510586 0.000000 5.115009 2.412453 2.495331 3.808641 1.429073 2.838662 5.044923 4.220902 0.000000 5.590316 5.262811 3.811851 2.523734 5.005105 4.345133 1.371603 3.025817 6.276623 0.000000 6.985466 6.713887 5.079318 3.908810 6.369155 5.341448 2.543388 4.481036 7.572355 1.470478 0.000000 6.788942 4.225106 2.464095 3.819929 2.834333 1.398735 4.417831 4.912054 2.447542 5.741417 6.711747 0.000000 6.401342 3.697678 2.862849 4.318477 2.451824 2.455338 5.269279 5.087640 1.396860 6.582290 7.719098 1.428760 0.000000 1.837515 1.321098 2.768523 2.437477 2.313211 4.195982 3.798998 1.420911 3.606800 4.435070 5.896715 4.997591 4.763940 0.000000 8.052657 7.435912 5.470573 4.554280 6.868890 5.389867 3.085404 5.403424 7.921470 2.551966 1.426787 6.666816 7.837965 6.787558 0.000000 7.501682 7.651145 6.278122 5.006122 7.477716 6.655305 3.789104 5.298456 8.744101 2.488745 1.425477 8.030642 8.984914 6.689716 2.445333 0.000000 9.356303 8.839994 6.862352 5.958722 8.270131 6.694664 4.489623 6.763628 9.296487 3.832205 2.464395 7.916716 9.145597 8.162016 1.407821 2.817584 0.000000 8.889943 9.025320 7.525672 6.314859 8.785899 7.753470 5.003923 6.684020 10.010078 3.795667 2.470440 9.098322 10.149053 8.084486 2.827229 1.410026 2.445859 0.000000 9.736864 9.559983 7.782793 6.722243 9.140682 7.775869 5.291913 7.322260 10.262289 4.325271 2.855807 9.053502 10.226312 8.741687 2.451871 2.445679 1.417138 1.413834 0.000000 6.702988 4.672590 2.194159 2.803769 3.469882 1.094338 2.698199 4.193423 3.932534 3.933443 4.683975 2.153382 3.440150 4.886381 4.533309 6.037139 5.769361 7.016585 6.907923 0.000000 6.210481 4.944786 2.751779 2.189435 4.177863 2.690287 1.096254 3.442103 5.155133 2.125762 2.787400 4.031124 5.099298 4.607868 2.783882 4.185795 4.152041 5.201397 5.193250 2.051828 0.000000 2.870352 3.400572 3.460549 2.188050 3.880380 4.720985 2.762967 1.091707 5.308177 2.773843 4.128043 5.920315 6.168601 2.177727 5.224034 4.713621 6.497903 6.099165 6.877451 4.958482 3.801667 0.000000 5.111024 2.590951 3.469398 4.657262 2.163551 3.932002 5.986270 4.810933 1.093853 7.162498 8.510524 3.455046 2.185107 3.906554 8.933308 9.630261 10.320309 10.932457 11.249430 5.025977 6.179847 5.863328 0.000000 4.957180 5.103126 4.151871 2.751233 5.122043 4.947255 2.126329 2.736925 6.479595 1.099806 2.173602 6.315907 6.982036 4.091326 3.488773 2.623495 4.637495 4.032155 4.861513 4.717202 3.092932 2.192434 7.256750 0.000000 7.874963 5.320119 3.454177 4.709029 3.929630 2.163288 5.068239 5.898006 3.434873 6.356797 7.154863 1.095361 2.188474 6.073101 6.915156 8.498579 8.057161 9.454302 9.263628 2.473535 4.490711 6.865829 4.359698 7.038840 0.000000 7.280150 4.576117 3.958002 5.413698 3.446544 3.441994 6.339993 6.153459 2.165206 7.657760 8.761873 2.190059 1.095236 5.732095 8.815072 10.039992 10.090037 11.179220 11.207301 4.334462 6.109114 7.239270 2.529605 8.070487 2.514925 0.000000 7.993942 7.049712 4.904202 4.216393 6.330276 4.633088 2.812388 5.260814 7.264932 2.800976 2.191623 5.836766 7.060153 6.566570 1.095602 3.445045 2.164338 3.922665 3.437780 3.722355 2.155185 5.283218 8.306105 3.874299 6.014323 7.995385 0.000000 6.957580 7.430739 6.382288 5.029858 7.440935 6.956811 4.049956 5.049466 8.768809 2.680951 2.180885 8.337269 9.160125 6.367523 3.440121 1.097232 3.914815 2.173873 3.438235 6.479597 4.683380 4.328033 9.575803 2.342700 8.909731 10.233517 4.354981 0.000000 10.196379 9.489371 7.373210 6.622016 8.805239 7.022551 5.166877 7.542954 9.725643 4.719445 3.454160 8.140320 9.437643 8.910498 2.171118 3.913281 1.095706 3.438688 2.180005 6.029246 4.627715 7.367170 10.777218 5.610502 8.147256 10.319772 2.485135 5.010512 0.000000 9.420809 9.789369 8.440687 7.180043 9.647223 8.742128 5.943504 7.411031 10.906934 4.662672 3.459042 10.094699 11.107162 8.779005 3.922622 2.174387 3.440853 1.095400 2.179831 8.039054 6.230157 6.729663 11.796003 4.701985 10.477013 12.146961 5.018055 2.499909 4.346858 0.000000 10.807118 10.652851 8.844523 7.809206 10.215540 8.776183 6.370766 8.414778 11.314887 5.420624 3.951225 10.021437 11.231159 9.834693 3.443391 3.439840 2.183864 2.181965 1.095422 7.868645 6.216899 7.952378 12.313426 5.934894 10.168185 12.191522 4.338553 4.344426 2.512520 2.515424 0.000000 C17H12ClN 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 0 253.64159999999987 AuxInfo=1/0/N:19,17,18,12,13,15,16,6,9,10,7,8,11,4,3,5,14,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:31ClN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s4;s5;s7;s10;s6;s9s12;s1s2s8;s11;s11;s15;s16;s17s18;s6;s7;s8;s9;s10;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5203510 0.1636424 0.1256460 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= 10153 NPrTT= 51794 LenC2= 8636 LenP2D= 27880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.40D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 214 214 214 214 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1168.52395446633 -1168.55929370828 -0.035339241953 -1168.68770902318 -0.128415314891 -1168.25287040388 0.434838619295 -1168.72863679405 -0.475766390169 -1168.76785132614 -0.039214532087 -1168.77040999900 -0.002558672860 -1168.77059362929 -0.000183630290 -1168.77063342271 -0.000039793428 -1168.77063616185 -0.000002739132 -1168.77058462890 0.000051532946 -1168.77058457607 0.000000052827 -1168.77058466244 -0.000000086367 -1168.77058488837 -0.000000225931 -1168.77058490438 -0.000000016008 -1168.77058490478 -0.000000000401 -1168.77058490486 -0.000000000080 -1168.77058490488 -0.000000000021 -1168.77058490 18 1.163792341301e+03 -5.321955382597e+03 1.697480173061e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 402653184 MDV= 96115812 LenX= 96115812 LenY= 96066087 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= 24753 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= 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921943. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.10D-14 1.04D-09 XBig12= 1.41D+03 3.23D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.10D-14 1.04D-09 XBig12= 3.08D+02 2.95D+00. 93 vectors produced by pass 2 Test12= 1.10D-14 1.04D-09 XBig12= 1.46D+00 1.54D-01. 93 vectors produced by pass 3 Test12= 1.10D-14 1.04D-09 XBig12= 1.30D-03 3.45D-03. 76 vectors produced by pass 4 Test12= 1.10D-14 1.04D-09 XBig12= 3.59D-07 4.12D-05. 18 vectors produced by pass 5 Test12= 1.10D-14 1.04D-09 XBig12= 3.78D-11 3.84D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.04D-09 XBig12= 4.32D-15 6.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 468 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 385.505 -15.556 249.719 -1.160 9.908 82.381 747.279 -28.553 542.568 -8.373 30.067 131.917 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1976.300S 2018-03-14T20:21:39.000+01:00 -100.69543 -14.01182 -9.99602 -9.95805 -9.95087 -9.93790 -9.93447 -9.93044 -9.93009 -9.92685 -9.92354 -9.92261 -9.92216 -9.92202 -9.92198 -9.92170 -9.92145 -9.92079 -9.91624 -9.17444 -7.00004 -6.98687 -6.98599 -0.89340 -0.79711 -0.79278 -0.77255 -0.75715 -0.72612 -0.69055 -0.68762 -0.68364 -0.67223 -0.60781 -0.58094 -0.57402 -0.56204 -0.54452 -0.51190 -0.49643 -0.48254 -0.46918 -0.45558 -0.42998 -0.42530 -0.41569 -0.40375 -0.39847 -0.39429 -0.38935 -0.38725 -0.37916 -0.37253 -0.34983 -0.34752 -0.33104 -0.32648 -0.32421 -0.31822 -0.31275 -0.30849 -0.27503 -0.27317 -0.26341 -0.24188 -0.23454 -0.22764 -0.22562 -0.20455 -0.11308 -0.07034 -0.06053 -0.05184 -0.02789 -0.01257 0.00426 0.03628 0.06863 0.08282 0.09005 0.09688 0.10578 0.11907 0.12265 0.12404 0.12793 0.12828 0.13845 0.14729 0.15628 0.16667 0.18493 0.19017 0.20003 0.20338 0.20683 0.21629 0.22475 0.23222 0.23827 0.24737 0.25116 0.25385 0.26067 0.26634 0.27533 0.28176 0.28550 0.29172 0.30541 0.30940 0.31173 0.31796 0.32625 0.33375 0.33892 0.34295 0.34548 0.34916 0.35556 0.35804 0.36123 0.36340 0.37156 0.37348 0.38358 0.38836 0.39267 0.39724 0.40006 0.40331 0.41070 0.41697 0.42055 0.42989 0.43214 0.44567 0.44941 0.46091 0.46989 0.47618 0.49780 0.50307 0.51796 0.52952 0.54211 0.54727 0.55880 0.57755 0.58835 0.58966 0.60704 0.61436 0.61992 0.64178 0.65303 0.66175 0.66618 0.67458 0.68344 0.70041 0.71578 0.71634 0.72616 0.73963 0.78304 0.80319 0.86127 0.88334 0.89049 0.90726 0.92027 0.92607 0.94578 0.95093 0.96603 0.97090 0.99383 1.00027 1.01622 1.03214 1.04124 1.09986 1.11319 1.12973 1.13331 1.15643 1.17853 1.18890 1.21593 1.24099 1.27197 1.28605 1.31712 1.35446 1.41605 1.45669 1.47990 1.48323 5.88291 5.90699 5.92039 8.83588 22.24424 22.37669 22.45620 22.49105 22.51900 22.53877 22.56161 22.58583 22.61202 22.65259 22.66674 22.67705 22.68164 22.73416 22.74582 22.76550 22.77948 31.53901 217.73931 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 Cl N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.047250 0.066574 0.260841 0.397309 -0.079405 -0.374479 -0.301270 -0.257452 -0.310844 -0.306011 0.484663 -0.259012 -0.224353 -0.355819 -0.385618 -0.396476 -0.237006 -0.237634 -0.237647 0.224338 0.211354 0.252787 0.268471 0.224700 0.231184 0.236108 0.224972 0.231957 0.229395 0.231763 0.233860 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl N C C C C C C C C C C C C C C C C C -0.047250 0.066574 0.260841 0.397309 -0.079405 -0.150141 -0.089916 -0.004665 -0.042373 -0.081310 0.484663 -0.027828 0.011755 -0.355819 -0.160646 -0.164519 -0.007611 -0.005871 -0.003787 0.00000 -1.72394835e+00 -1.32669119e+00 3.90415931e-02 3.85504520e+02 -1.55563909e+01 2.49719138e+02 -1.16036998e+00 9.90804024e+00 8.23806251e+01 -2.0494 0.0004 0.0007 0.0022 4.7640 7.5259 19.0697 46.4296 50.9863 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 19.0160 46.4249 50.9697 87.8303 97.9870 146.8582 160.5644 187.3876 221.5776 246.7539 266.4859 308.9205 337.2938 401.9444 406.6061 435.2619 485.9297 496.6915 519.9289 527.9592 548.3254 579.7849 600.9794 615.5446 642.2806 653.8969 694.4886 743.1117 765.1479 771.6731 790.9839 830.8381 842.0685 845.0382 863.5383 878.8318 885.8522 894.5019 923.1941 964.4470 973.3051 979.2602 987.9109 997.6264 999.7837 1023.5001 1026.8153 1044.3386 1085.0879 1094.8201 1150.6210 1174.3952 1176.5522 1192.9112 1224.1446 1244.6932 1255.5556 1294.2227 1307.7435 1320.7518 1338.6756 1350.5562 1385.2056 1390.1742 1419.1391 1441.0933 1452.3628 1485.2282 1506.3252 1541.5501 1563.6552 1581.4607 1609.5790 1620.2574 1638.0247 3094.2533 3121.6180 3126.1088 3129.8352 3134.6493 3141.0317 3147.8096 3151.8620 3162.5866 3167.9540 3175.8414 3181.2815 3.7565 5.6580 5.4377 5.2120 3.8740 6.4280 4.3663 4.2404 3.1306 7.9169 4.1400 5.5063 13.5003 2.7709 4.4578 3.2699 3.7269 4.5590 3.4864 7.5043 5.5000 7.5025 5.4320 6.4258 6.3720 3.5522 1.6988 5.3347 1.7084 1.5414 2.6575 6.0211 2.2543 1.6462 1.7184 1.5995 2.1382 4.4539 1.4547 1.3597 1.2144 1.3903 5.7886 1.3305 1.3228 2.7691 2.2830 3.0282 1.6281 2.5899 1.4025 1.0702 1.1579 1.1183 2.1624 1.6701 1.9691 1.7191 4.4167 1.5311 1.3912 2.5287 4.9631 4.5581 3.1307 2.3012 3.0109 2.3433 3.7612 7.8531 7.0988 5.5884 5.8944 6.3500 5.2442 1.0899 1.0876 1.0873 1.0863 1.0857 1.0910 1.0894 1.0961 1.0955 1.1015 1.0994 1.0925 0.0008 0.0072 0.0083 0.0237 0.0219 0.0817 0.0663 0.0877 0.0906 0.2840 0.1732 0.3096 0.9049 0.2638 0.4342 0.3650 0.5185 0.6627 0.5553 1.2324 0.9743 1.4859 1.1559 1.4345 1.5487 0.8949 0.4827 1.7357 0.5893 0.5408 0.9796 2.4488 0.9418 0.6926 0.7550 0.7279 0.9886 2.0997 0.7305 0.7452 0.6778 0.7855 3.3286 0.7802 0.7790 1.7091 1.4182 1.9459 1.1294 1.8290 1.0940 0.8697 0.9444 0.9376 1.9092 1.5244 1.8289 1.6966 4.4503 1.5736 1.4689 2.7175 5.6109 5.1901 3.7149 2.8157 3.7420 3.0456 5.0283 10.9953 10.2262 8.2349 8.9973 9.8218 8.2903 6.1483 6.2442 6.2602 6.2695 6.2855 6.3419 6.3600 6.4153 6.4560 6.5134 6.5331 6.5145 0.0524 0.0730 0.1709 0.2979 0.0744 0.0759 1.1607 3.7295 1.4565 0.1113 0.5242 0.8641 12.0683 0.0027 3.8399 3.1344 10.7898 5.1085 0.4518 24.1138 5.7959 21.5386 0.3488 0.0147 1.6424 0.5669 43.1888 2.6125 102.8422 42.1611 3.8102 20.8609 16.9351 7.7419 9.0233 0.7412 29.2988 46.2900 0.9780 0.9063 43.4735 6.9349 1.0198 0.2561 3.0569 0.4078 9.6817 6.5682 4.5373 42.6094 36.7353 1.0928 3.2148 4.6931 18.3454 2.2251 3.0542 5.2796 70.4654 9.5321 10.7832 3.8908 1.8156 0.7851 64.1726 9.0949 7.4394 5.9341 90.6182 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