Gaussian 09 GINC-KIMIK2078 CBGUSER 000278831 EM64L-G09RevD.01 21-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 233.61219999999992 0 1 AuxInfo=1/0/N:14,15,10,12,17,16,9,13,8,11,6,7,5,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2/rA:27ClNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;s2;s3s6;s5;s8;s6;s1s8;s7;s4s9;s10;s12s14;s11;s13s16;s2;s9;s10;s12;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29118.inp" -scrdir="/scratch/" chk=000278831.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 000278831 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 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 4 4 4 5 6 6 7 8 8 9 9 10 10 11 12 12 13 14 14 15 16 16 17 11 5 6 18 5 7 13 26 27 8 7 10 12 9 11 13 19 14 20 16 15 21 17 15 22 23 17 24 25 1.7234 1.4217 1.4044 1.0041 1.3501 1.4068 1.4097 1.0092 1.0103 1.4695 1.4406 1.4076 1.4102 1.3979 1.4046 1.4128 1.0921 1.3836 1.0849 1.398 1.3827 1.0885 1.4141 1.4221 1.0898 1.0892 1.3917 1.092 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 5 13 13 26 2 2 3 2 2 7 3 3 6 5 5 9 8 8 13 6 6 14 1 1 8 7 7 15 4 4 9 10 10 15 12 12 14 11 11 17 13 13 16 2 2 2 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 6 18 18 7 26 27 27 3 8 8 7 10 10 6 12 12 9 11 11 13 19 19 14 20 20 8 16 16 15 21 21 9 17 17 15 22 22 14 23 23 17 24 24 16 25 25 106.5289 127.1033 126.3251 106.0732 116.9627 116.8655 112.6758 111.9068 122.9848 125.0733 105.8745 132.4481 121.6763 109.6091 130.5064 119.8843 118.4912 122.4307 119.0726 120.0557 119.3101 120.6323 116.9042 121.0643 122.0314 120.3282 118.3588 121.3039 117.8045 119.7434 122.4521 119.7585 120.0902 120.0209 121.9306 119.7586 118.3108 121.7999 119.89 118.3101 119.851 119.9612 120.1871 119.6944 120.3716 119.9327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 18 18 5 5 18 18 7 7 5 5 26 26 27 27 2 2 3 3 2 2 10 10 2 2 7 7 3 3 6 6 5 5 11 11 5 5 9 9 8 8 19 19 6 6 20 20 1 1 8 8 7 7 21 21 4 4 9 9 10 10 22 22 11 11 24 24 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 5 5 5 5 6 6 6 6 5 5 7 7 13 13 13 13 8 8 8 8 7 7 7 7 10 10 10 10 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 15 15 15 15 17 17 17 17 3 8 3 8 7 10 7 10 2 8 6 12 9 17 9 17 9 11 9 11 3 12 3 12 14 20 14 20 15 21 15 21 13 19 13 19 1 16 1 16 4 17 4 17 15 22 15 22 17 24 17 24 14 23 14 23 16 25 16 25 12 23 12 23 13 25 13 25 -0.8951 -178.8382 -178.624 3.4329 0.5465 -179.8332 178.2983 -2.0814 0.8426 178.7344 -0.473 179.6607 160.3432 -23.8058 22.3934 -161.7556 135.2548 -45.5968 -42.4132 136.7351 -0.0621 179.8207 -179.7329 0.1499 -179.6773 0.4424 -0.1065 -179.9867 179.7503 -0.3104 -0.1044 179.8349 179.5779 0.0699 0.4003 -179.1077 -0.677 -179.5617 178.4666 -0.4181 175.707 -0.1468 -4.7916 179.3546 0.025 -179.9154 179.9041 -0.0364 -178.7332 0.9676 0.1729 179.8736 0.0253 179.9695 -179.9122 0.0319 -175.9412 3.637 -0.1012 179.477 0.0153 -179.9296 179.9566 0.0116 0.0887 -179.4914 -179.6114 0.8085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 162 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 27 27 27 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= 8001 NPrTT= 40856 LenC2= 7058 LenP2D= 23297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.19D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00391 0.01139 0.01498 0.01564 0.01674 0.01741 0.01778 0.01796 0.01831 0.01945 0.01964 0.02012 0.02022 0.02049 0.02053 0.02069 0.02077 0.02120 0.02137 0.02149 0.02160 0.02198 0.02361 0.04174 0.14833 0.15942 0.15980 0.16000 0.16000 0.16000 0.16002 0.16003 0.16035 0.16044 0.18446 0.22009 0.22573 0.22641 0.23551 0.24569 0.24720 0.24998 0.25068 0.25112 0.25401 0.27214 0.34548 0.34576 0.34833 0.34912 0.35005 0.35083 0.35148 0.35396 0.35677 0.38743 0.39626 0.41179 0.41395 0.41723 0.42454 0.42792 0.43884 0.44147 0.44248 0.44939 0.45786 0.46016 0.46806 0.46973 0.47254 0.48017 0.51121 0.53608 0.65632 RFO step: Lambda=-5.94147690D-06. 1 2 3 0.00249387 0.00000615 0.00000000 0.00000875 0.00000830 0.00000830 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 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 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 3.49633 2.65325 2.64006 1.92932 2.56339 2.65270 2.63428 1.91933 1.91995 2.78690 2.71990 2.66639 2.67585 2.68778 2.68728 2.67738 2.06982 2.66571 2.06946 2.65979 2.66188 2.06804 2.69585 2.69988 2.07059 2.07034 2.65624 2.06713 2.07097 1.88455 2.17176 2.22687 1.84371 2.11155 2.10657 2.06486 1.94439 2.19498 2.14381 1.82950 2.31566 2.13801 1.92261 2.26848 2.09209 2.02084 2.22289 2.03946 2.13829 2.02847 2.11643 2.03602 2.13226 2.11490 2.14895 2.00972 2.12451 2.05822 2.09930 2.12566 2.10376 2.10778 2.07165 2.12223 2.08244 2.07851 2.11981 2.08702 2.07635 2.10157 2.08555 2.09607 2.09090 2.10268 2.08960 -0.00295 3.13968 3.14093 0.00037 0.00470 3.13936 -3.13926 -0.00461 -0.00025 3.14035 0.00330 -3.13911 -3.13144 0.01224 -0.01195 3.13173 3.13034 -0.00795 -0.01010 3.13479 -0.00502 3.13729 -3.14056 0.00175 -3.13487 0.00541 -0.00124 3.13905 3.14130 0.00009 -0.00117 3.14081 -3.13889 0.00293 -0.00024 3.14159 -0.00466 3.13802 3.14026 -0.00024 -3.13864 0.00091 0.00271 -3.14092 0.00023 3.14146 -3.14006 0.00116 -3.14056 0.00118 0.00002 -3.14143 0.00021 -3.14137 3.14141 -0.00017 3.13843 -0.00190 -0.00112 -3.14145 0.00027 -3.14133 -3.14096 0.00063 0.00068 3.14101 -3.14107 -0.00073 -0.00007 -0.00013 0.00023 -0.00005 0.00008 0.00035 -0.00036 -0.00031 -0.00030 -0.00004 0.00008 -0.00018 -0.00027 -0.00012 -0.00051 0.00010 -0.00001 0.00002 -0.00013 -0.00033 0.00007 -0.00011 0.00012 -0.00036 -0.00004 -0.00006 -0.00007 -0.00003 -0.00006 0.00004 -0.00006 0.00002 -0.00017 0.00000 -0.00001 0.00001 0.00016 -0.00041 0.00025 -0.00009 0.00008 0.00000 0.00006 -0.00006 0.00000 0.00057 -0.00071 0.00014 -0.00007 -0.00002 0.00009 -0.00003 0.00012 -0.00009 -0.00066 0.00054 0.00012 -0.00003 0.00007 -0.00003 0.00009 0.00011 -0.00021 0.00002 -0.00006 0.00004 0.00005 -0.00005 0.00000 -0.00008 0.00003 0.00005 0.00010 0.00002 -0.00012 0.00012 0.00011 0.00004 0.00003 -0.00018 -0.00003 -0.00010 0.00005 0.00000 0.00001 -0.00012 -0.00003 -0.00005 -0.00008 0.00008 0.00006 0.00006 0.00000 0.00005 -0.00001 0.00019 0.00011 0.00006 -0.00002 -0.00016 -0.00011 0.00001 0.00007 -0.00009 -0.00006 0.00001 0.00004 -0.00004 -0.00004 0.00001 0.00001 0.00006 0.00006 0.00000 0.00000 -0.00004 -0.00001 -0.00004 -0.00002 0.00000 0.00001 -0.00005 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00004 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00056 0.00001 -0.00006 0.00001 -0.00010 -0.00002 0.00044 0.00022 0.00023 -0.00042 0.00023 -0.00009 0.00001 -0.00018 -0.00014 0.00001 0.00005 0.00001 0.00001 -0.00006 -0.00007 0.00003 -0.00004 0.00003 -0.00002 0.00001 0.00013 -0.00004 0.00001 -0.00051 0.00042 0.00024 -0.00037 0.00010 0.00013 -0.00019 0.00065 -0.00082 0.00019 0.00025 -0.00014 -0.00011 0.00002 -0.00010 0.00007 0.00040 -0.00055 0.00016 -0.00030 0.00037 -0.00007 0.00000 -0.00004 0.00004 -0.00058 0.00034 0.00024 -0.00002 0.00008 -0.00006 -0.00013 -0.00004 0.00018 0.00010 -0.00011 0.00001 -0.00005 -0.00008 0.00013 -0.00038 0.00030 0.00007 0.00010 -0.00012 0.00001 0.00252 0.00348 0.00300 0.00396 -0.00322 -0.00231 -0.00371 -0.00279 -0.00060 -0.00154 -0.00149 0.00055 -0.00173 -0.00176 0.00116 0.00113 -0.00898 -0.00941 -0.00792 -0.00835 0.00296 0.00116 0.00216 0.00036 -0.00168 -0.00071 -0.00063 0.00034 -0.00204 -0.00148 0.00016 0.00072 0.00017 -0.00024 0.00056 0.00015 -0.00117 0.00010 -0.00161 -0.00034 -0.00036 -0.00033 0.00007 0.00009 0.00040 0.00074 -0.00056 -0.00022 0.00108 0.00083 -0.00009 -0.00034 -0.00038 0.00005 -0.00096 -0.00052 -0.00010 0.00031 -0.00012 0.00028 0.00010 -0.00033 -0.00023 -0.00066 0.00033 -0.00007 0.00058 0.00018 -0.00129 -0.00023 0.00041 -0.00008 0.00011 0.00067 -0.00108 -0.00064 -0.00066 0.00074 -0.00022 -0.00010 -0.00039 -0.00002 -0.00014 0.00020 -0.00008 0.00010 -0.00019 -0.00030 0.00029 -0.00021 0.00022 -0.00056 -0.00002 -0.00009 -0.00027 0.00004 -0.00008 0.00087 -0.00058 -0.00029 0.00019 -0.00011 -0.00018 0.00037 -0.00061 0.00035 0.00027 -0.00059 0.00043 0.00019 0.00017 -0.00009 -0.00007 0.00034 -0.00056 0.00022 0.00035 -0.00061 0.00025 -0.00010 0.00054 -0.00044 -0.00035 0.00089 -0.00054 -0.00008 0.00012 -0.00005 0.00043 0.00034 -0.00076 -0.00011 -0.00005 0.00015 0.00017 -0.00002 -0.00015 0.00046 -0.00043 -0.00004 0.00026 0.00027 -0.00053 0.00197 0.00166 -0.00276 -0.00306 -0.00358 0.00139 0.00134 0.00631 0.00061 0.00091 -0.00293 -0.00188 -0.00145 -0.00253 0.00351 0.00243 0.01042 0.00815 0.01008 0.00781 0.00408 0.00315 -0.00026 -0.00118 -0.00429 -0.00360 0.00140 0.00210 -0.00100 -0.00078 0.00014 0.00035 -0.00215 -0.00154 -0.00013 0.00048 0.00339 0.00245 0.00110 0.00016 -0.00119 -0.00013 -0.00183 -0.00078 -0.00064 -0.00038 -0.00133 -0.00107 -0.00079 -0.00070 0.00009 0.00018 0.00060 0.00038 0.00038 0.00016 0.00144 0.00053 0.00038 -0.00053 -0.00035 -0.00013 -0.00061 -0.00039 -0.00037 0.00054 -0.00046 0.00045 -0.00073 -0.00021 0.00035 -0.00007 0.00001 0.00064 -0.00065 -0.00042 -0.00043 0.00032 0.00001 -0.00018 -0.00038 -0.00019 -0.00028 0.00020 -0.00003 0.00012 -0.00019 -0.00035 0.00022 -0.00018 0.00017 -0.00053 -0.00004 -0.00008 -0.00015 0.00000 -0.00007 0.00033 -0.00022 -0.00011 -0.00019 -0.00001 -0.00005 0.00018 0.00003 -0.00048 0.00044 -0.00034 0.00028 0.00008 0.00018 -0.00019 0.00000 0.00073 -0.00111 0.00038 0.00006 -0.00024 0.00019 -0.00010 0.00050 -0.00040 -0.00093 0.00123 -0.00030 -0.00010 0.00020 -0.00011 0.00029 0.00029 -0.00059 -0.00001 -0.00016 0.00017 0.00012 -0.00010 -0.00002 0.00009 -0.00012 0.00004 0.00036 0.00015 -0.00052 0.00448 0.00515 0.00023 0.00089 -0.00680 -0.00091 -0.00237 0.00352 0.00000 -0.00064 -0.00442 -0.00133 -0.00319 -0.00428 0.00466 0.00357 0.00143 -0.00127 0.00217 -0.00053 0.00703 0.00431 0.00190 -0.00082 -0.00597 -0.00431 0.00078 0.00244 -0.00304 -0.00226 0.00030 0.00107 -0.00198 -0.00178 0.00043 0.00063 0.00222 0.00254 -0.00050 -0.00019 -0.00155 -0.00047 -0.00176 -0.00068 -0.00024 0.00036 -0.00189 -0.00129 0.00029 0.00013 0.00000 -0.00016 0.00021 0.00042 -0.00057 -0.00036 0.00134 0.00083 0.00026 -0.00025 -0.00025 -0.00046 -0.00085 -0.00106 -0.00004 0.00047 0.00013 0.00063 3.49560 2.65304 2.64042 1.92925 2.56340 2.65334 2.63363 1.91891 1.91952 2.78722 2.71991 2.66621 2.67547 2.68759 2.68700 2.67758 2.06979 2.66582 2.06927 2.65944 2.66209 2.06786 2.69602 2.69936 2.07055 2.07026 2.65609 2.06713 2.07089 1.88488 2.17154 2.22676 1.84352 2.11155 2.10652 2.06503 1.94443 2.19451 2.14425 1.82916 2.31594 2.13809 1.92279 2.26830 2.09209 2.02157 2.22178 2.03984 2.13834 2.02822 2.11662 2.03592 2.13276 2.11450 2.14802 2.01095 2.12421 2.05812 2.09951 2.12556 2.10405 2.10807 2.07106 2.12222 2.08229 2.07868 2.11993 2.08692 2.07633 2.10165 2.08542 2.09611 2.09126 2.10284 2.08908 0.00154 -3.13836 3.14116 0.00126 -0.00209 3.13845 3.14155 -0.00109 -0.00024 3.13971 -0.00112 -3.14044 -3.13462 0.00795 -0.00728 3.13529 3.13178 -0.00922 -0.00794 3.13425 0.00202 -3.14158 -3.13866 0.00093 -3.14085 0.00110 -0.00046 3.14148 3.13826 -0.00217 -0.00087 -3.14130 -3.14087 0.00116 0.00019 -3.14097 -0.00244 3.14056 3.13976 -0.00043 -3.14019 0.00044 0.00095 3.14158 -0.00001 -3.14137 3.14124 -0.00013 -3.14027 0.00131 0.00002 -3.14159 0.00043 -3.14095 3.14084 -0.00054 3.13977 -0.00107 -0.00086 3.14149 0.00002 3.14139 3.14138 -0.00043 0.00064 3.14148 -3.14094 -0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000708 0.000157 0.009511 0.002497 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.051057e-06 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 1 2 2 2 3 3 4 4 4 5 6 6 7 8 8 9 9 10 10 11 12 12 13 14 14 15 16 16 17 11 5 6 18 5 7 13 26 27 8 7 10 12 9 11 13 19 14 20 16 15 21 17 15 22 23 17 24 25 1.8502 1.404 1.3971 1.021 1.3565 1.4037 1.394 1.0157 1.016 1.4748 1.4393 1.411 1.416 1.4223 1.422 1.4168 1.0953 1.4106 1.0951 1.4075 1.4086 1.0944 1.4266 1.4287 1.0957 1.0956 1.4056 1.0939 1.0959 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 5 5 6 5 13 13 26 2 2 3 2 2 7 3 3 6 5 5 9 8 8 13 6 6 14 1 1 8 7 7 15 4 4 9 10 10 15 12 12 14 11 11 17 13 13 16 2 2 2 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 6 18 18 7 26 27 27 3 8 8 7 10 10 6 12 12 9 11 11 13 19 19 14 20 20 8 16 16 15 21 21 9 17 17 15 22 22 14 23 23 17 24 24 16 25 25 107.9768 124.4328 127.5902 105.6365 120.9832 120.6976 118.3075 111.4056 125.7634 122.831 104.8227 132.6774 122.4988 110.1576 129.9746 119.8678 115.7853 127.3622 116.8522 122.515 116.2225 121.2625 116.6554 122.1697 121.1749 123.1259 115.1487 121.7253 117.9272 120.2812 121.7916 120.5364 120.7669 118.6966 121.5947 119.3152 119.0901 121.456 119.5777 118.9663 120.4109 119.4931 120.096 119.7999 120.4749 119.7251 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 6 6 18 18 5 5 18 18 7 7 5 5 26 26 27 27 2 2 3 3 2 2 10 10 2 2 7 7 3 3 6 6 5 5 11 11 5 5 9 9 8 8 19 19 6 6 20 20 1 1 8 8 7 7 21 21 4 4 9 9 10 10 22 22 11 11 24 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 5 5 5 5 6 6 6 6 5 5 7 7 13 13 13 13 8 8 8 8 7 7 7 7 10 10 10 10 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 15 15 15 15 17 17 17 3 8 3 8 7 10 7 10 2 8 6 12 9 17 9 17 9 11 9 11 3 12 3 12 14 20 14 20 15 21 15 21 13 19 13 19 1 16 1 16 4 17 4 17 15 22 15 22 17 24 17 24 14 23 14 23 16 25 16 25 12 23 12 23 13 25 13 -0.1688 -180.1096 179.9618 0.021 0.2695 179.8719 180.1336 -0.264 -0.0141 179.9287 0.189 -179.8576 -179.4183 0.7011 -0.6846 179.4347 179.3555 -0.4555 -0.5789 179.6101 -0.2874 -180.2463 -179.9408 0.1003 -179.6151 0.3098 -0.0708 179.8541 179.9831 0.0054 -0.0673 -180.045 -179.8451 0.168 -0.0135 -180.0004 -0.2672 179.7953 179.9235 -0.0139 -179.8307 0.0524 0.1555 180.0386 0.0134 -180.0076 180.0878 0.0667 -179.941 0.0675 0.0011 -179.9904 0.0123 -179.9873 179.9896 -0.01 179.8186 -0.1088 -0.0642 180.0083 0.0153 180.0149 180.0363 0.0359 0.0387 179.9667 -179.9698 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 0 233.61219999999992 AuxInfo=1/0/N:14,15,10,12,17,16,9,13,8,11,6,7,5,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2/rA:27ClNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;s2;s3s6;s5;s8;s6;s1s8;s7;s4s9;s10;s12s14;s11;s13s16;s2;s9;s10;s12;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.029559 0.000000 4.223398 2.297016 0.000000 5.919097 6.058763 5.334186 0.000000 3.072880 1.421711 1.350090 4.904657 0.000000 4.214022 1.404390 2.326953 7.049909 2.264874 0.000000 4.795104 2.270342 1.406798 6.650911 2.203072 1.440605 0.000000 2.717977 2.540792 2.502474 3.718333 1.469531 3.677207 3.633423 0.000000 4.008213 3.671982 3.034248 2.441385 2.464491 4.648055 4.324446 1.397950 0.000000 5.172452 2.573301 3.660373 8.401212 3.657720 1.407564 2.487206 5.031243 6.021286 0.000000 1.723352 3.135268 3.677721 4.195977 2.519178 4.430672 4.661174 1.404592 2.415655 5.661096 0.000000 6.111466 3.607010 2.558286 7.740836 3.589702 2.467460 1.410181 4.980515 5.533192 2.882477 6.033824 0.000000 4.510996 4.886228 4.409832 1.409697 3.768132 5.980952 5.720799 2.434884 1.412810 7.340038 2.788079 6.930032 0.000000 6.365262 3.747333 4.176749 9.235932 4.568069 2.378637 2.790126 6.020723 6.885817 1.383561 6.784377 2.450825 8.264187 0.000000 6.764049 4.147436 3.751098 8.947352 4.542195 2.773047 2.391536 6.000614 6.681447 2.453144 6.941732 1.382682 8.088336 1.422112 0.000000 2.685718 4.489742 4.872274 3.713292 3.801194 5.805334 5.973344 2.442903 2.810395 7.037427 1.397998 7.329415 2.426153 8.169780 8.296114 0.000000 3.985069 5.215825 5.171678 2.446597 4.289768 6.466567 6.421782 2.820502 2.448441 7.777582 2.414112 7.720669 1.414107 8.829050 8.805019 1.391672 0.000000 2.679595 1.004143 3.259291 6.323706 2.179903 2.156695 3.247044 2.860902 4.060469 2.958319 3.065844 4.536450 5.097284 4.284611 4.919387 4.338723 5.208358 0.000000 4.871732 3.889366 2.787710 2.685536 2.655338 4.595940 4.038066 2.154460 1.092100 5.942614 3.404471 5.081477 2.181982 6.640627 6.278824 3.902440 3.442128 4.453083 0.000000 5.200336 2.917215 4.502313 8.880791 4.225380 2.175846 3.473473 5.457782 6.531534 1.084936 5.889342 3.967411 7.768813 2.164168 3.445736 7.226153 8.068031 2.931057 6.570741 0.000000 6.749196 4.436603 2.866663 7.748711 4.116044 3.454306 2.167117 5.368468 5.716675 3.970898 6.499123 1.088470 7.069365 3.449945 2.170653 7.710799 7.963336 5.412737 5.142638 5.055822 0.000000 7.210505 4.686932 5.266376 10.285268 5.613228 3.377393 3.879107 7.050668 7.940098 2.144495 7.752015 3.416522 9.309873 1.089847 2.163388 9.139007 9.843276 5.095567 7.699321 2.500075 4.326324 0.000000 7.811681 5.235952 4.679946 9.834387 5.576219 3.861412 3.387715 7.020380 7.632062 3.417790 7.988311 2.144555 9.038678 2.162841 1.089185 9.332827 9.805426 6.003849 7.155440 4.319831 2.509661 2.455516 0.000000 2.820307 5.187914 5.792860 4.600549 4.678714 6.521739 6.812835 3.428100 3.902316 7.666740 2.161412 8.173471 3.419831 8.850255 9.071824 1.092005 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0.77006 0.34695 0.90976 0.82880 0.81582 -0.11718 0.23170 0.12361 1.17433 0.81398 0.76150 0.30339 0.85559 0.83172 0.90829 -0.10281 0.19615 -0.00676 1.17433 0.81396 0.76278 0.38651 0.87884 0.82610 0.89868 -0.05930 0.22019 0.08492 1.17427 0.81380 0.75315 0.40303 0.90545 0.84018 0.89373 -0.10705 0.03427 -0.22152 1.17428 0.81398 0.74504 0.57078 0.90789 0.84153 0.89826 0.12226 0.24944 0.23503 1.17430 0.81412 0.74732 0.51953 0.90576 0.80367 0.94000 0.03381 0.25020 0.18200 1.17427 0.81384 0.73647 0.70017 0.91396 0.85911 0.84824 0.13960 0.16870 0.08769 1.17435 0.81406 0.75254 0.53920 0.91741 0.77286 0.94346 0.01424 0.23159 0.18740 1.17442 0.81405 0.76839 0.31127 0.91898 0.79950 0.84882 -0.14675 0.07528 -0.00419 1.17438 0.81414 0.75529 0.51151 0.93656 0.77281 0.90942 0.10631 0.23809 -0.00659 1.17437 0.81415 0.75357 0.50964 0.93602 0.77956 0.90934 0.09744 0.24218 0.01293 1.17436 0.81405 0.75292 0.49544 0.90772 0.82320 0.89796 -0.02765 0.20024 0.15689 1.17430 0.81413 0.74722 0.52966 0.93491 0.83811 0.87335 0.17097 0.20275 0.11126 0.49301 0.19114 0.51190 0.22138 0.51903 0.24259 0.51555 0.23307 0.51859 0.25491 0.51887 0.25299 0.51378 0.23670 0.51759 0.24724 0.50463 0.20439 0.50312 0.20091 2.5572 1.4649 -0.4080 2.9752 -77.8616 -111.4319 -94.1787 0.1167 9.5053 1.3447 16.6291 -16.9412 0.3120 0.1167 9.5053 1.3447 50.4790 -37.8162 90.6138 -10.7757 -4.8354 60.7310 -0.7846 6.9044 30.5396 23.0625 -4451.9328 -473.8896 -1121.4546 -9.4957 246.2055 -37.3307 -189.0822 179.0113 -170.7967 -1100.2741 -928.1982 -262.4194 -13.1931 50.6286 27.2622 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 0 233.61219999999992 AuxInfo=1/0/N:14,15,10,12,17,16,9,13,8,11,6,7,5,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2/rA:27ClNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;s2;s3s6;s5;s8;s6;s1s8;s7;s4s9;s10;s12s14;s11;s13s16;s2;s9;s10;s12;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.076309 0.000000 4.705331 2.280700 0.000000 6.067138 6.225862 5.052819 0.000000 3.349424 1.404039 1.356488 4.890761 0.000000 4.433366 1.397060 2.331227 7.100090 2.265808 0.000000 5.231100 2.247717 1.403749 6.456359 2.199329 1.439310 0.000000 2.884617 2.562531 2.486802 3.756316 1.474764 3.694973 3.624434 0.000000 4.171657 3.787850 2.832441 2.440807 2.454140 4.689053 4.206810 1.422314 0.000000 5.304918 2.571999 3.671190 8.511001 3.660183 1.410995 2.498962 5.053396 6.096867 0.000000 1.850180 3.158338 3.820685 4.221134 2.596635 4.507990 4.788159 1.422048 2.423298 5.722979 0.000000 6.627905 3.592773 2.555301 7.431911 3.591136 2.471150 1.415999 4.970427 5.363937 2.902830 6.187414 0.000000 4.673467 5.035771 4.247084 1.394000 3.787692 6.049816 5.623495 2.489313 1.416806 7.447845 2.827170 6.766952 0.000000 6.662190 3.765533 4.202798 9.240562 4.593050 2.401387 2.817541 6.057482 6.911438 1.410631 6.906956 2.475041 8.312900 0.000000 7.222241 4.157195 3.774866 8.770785 4.566787 2.792499 2.420237 6.024093 6.606031 2.478481 7.101731 1.408606 8.021638 1.428717 0.000000 2.759996 4.561380 4.955828 3.728285 3.867809 5.895909 6.063038 2.471494 2.805543 7.129065 1.407501 7.432291 2.450305 8.297203 8.427503 0.000000 4.095809 5.341187 5.134676 2.452133 4.336764 6.554522 6.419030 2.866805 2.446123 7.889554 2.441262 7.689248 1.426583 8.924254 8.838130 1.405619 0.000000 2.327207 1.020953 3.250160 6.621412 2.152844 2.175839 3.247255 2.865264 4.245376 2.985071 2.974883 4.549552 5.327277 4.335144 4.959942 4.356322 5.361333 0.000000 5.027080 3.974410 2.377199 2.706442 2.571107 4.572182 3.772760 2.144615 1.095302 5.969493 3.400548 4.730595 2.194926 6.579930 6.064396 3.900318 3.451930 4.647155 0.000000 5.162090 2.942796 4.529631 9.133545 4.244650 2.198997 3.498834 5.505031 6.693618 1.095110 5.927482 3.997918 7.975457 2.188259 3.474275 7.324582 8.241509 2.981390 6.714782 0.000000 7.361329 4.429689 2.872633 7.282099 4.127878 3.466572 2.182988 5.357673 5.469084 3.997174 6.683631 1.094358 6.814010 3.474865 2.192266 7.822222 7.888276 5.429475 4.657878 5.092269 0.000000 7.457369 4.707401 5.297936 10.331497 5.639958 3.401398 3.912898 7.091462 7.990101 2.168867 7.865685 3.454390 9.385778 1.095707 2.182661 9.267220 9.954680 5.147658 7.675053 2.514058 4.365763 0.000000 8.317773 5.251332 4.702970 9.591435 5.603176 3.887722 3.418000 7.042326 7.526704 3.456434 8.163284 2.169783 8.933511 2.181201 1.095579 9.470817 9.820511 6.052551 6.895315 4.361346 2.526030 2.492017 0.000000 2.826262 5.242009 5.933238 4.618795 4.757920 6.623627 6.953364 3.453919 3.899349 7.761136 2.166472 8.348609 3.444352 9.007507 9.262792 1.093876 2.171259 4.847258 4.993955 7.820946 8.805812 9.925581 10.328009 0.000000 4.926292 6.421832 6.201582 2.707357 5.432484 7.648370 7.503693 3.962649 3.445899 8.977366 3.431204 8.756651 2.195894 10.020044 9.923758 2.168962 1.095910 6.393894 4.372125 9.305229 8.914382 11.049094 10.897261 2.497545 0.000000 6.632128 7.114433 6.052699 1.015666 5.816418 8.052192 7.456305 4.587921 3.365209 9.461187 4.827505 8.446789 2.105356 10.228774 9.782285 4.065583 2.670354 7.432592 3.719082 10.043777 8.292674 11.317018 10.606934 4.787553 2.494639 0.000000 6.658533 6.357654 4.849720 1.015995 4.966033 7.056513 6.227172 4.073297 2.655289 8.457096 4.815368 7.046464 2.102746 9.043894 8.428177 4.549026 3.374901 6.891918 2.488853 9.179173 6.759972 10.139532 9.168366 5.509031 3.719997 1.744275 0.000000 0.8172386 0.2461751 0.1891881 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= 191 191 191 191 191 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8001 NPrTT= 40856 LenC2= 7037 LenP2D= 23189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.57D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 190 190 190 190 190 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1124.46735725112 -1124.48052378821 -0.013166537091 -1124.64519998321 -0.164676194993 -1124.21163070939 0.433569273812 -1124.70779124175 -0.496160532353 -1124.74294631013 -0.035155068386 -1124.74462537077 -0.001679060636 -1124.74468112997 -0.000055759199 -1124.74469274644 -0.000011616472 -1124.74469492755 -0.000002181112 -1124.74475069187 -0.000055764314 -1124.74475093390 -0.000000242031 -1124.74475083600 0.000000097894 -1124.74475097207 -0.000000136061 -1124.74475097839 -0.000000006327 -1124.74475097867 -0.000000000282 -1124.74475097870 -0.000000000026 -1124.74475097873 -0.000000000027 -1124.74475098 18 1.120771870018e+03 -5.023951466159e+03 1.586258197113e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 402653184 MDV= 208440042 LenX= 208440042 LenY= 208400397 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.00608846e+00 5.76347189e-01 -1.60536105e-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 17 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.022659754 -0.027266427 -0.038372391 -0.009095041 -0.004767425 0.029298257 0.004905374 0.000957341 0.001085235 -0.004194298 -0.009357647 -0.001421801 -0.010624815 0.002679074 -0.005208258 0.003927755 0.000137637 0.000526607 0.007469430 0.002797182 -0.010127553 -0.011985169 0.000154981 0.001889890 0.006992339 0.001514473 0.005901278 0.016685333 0.001322945 -0.009986684 0.018732784 0.015649104 0.017806139 0.016979511 -0.002541786 0.008383723 0.005655792 0.011857669 0.008907975 -0.016693148 -0.001053079 0.008204712 -0.017411765 0.001568730 -0.004561479 0.003058510 -0.004076115 -0.005621777 0.003178382 0.002161373 0.003436409 0.005243335 0.001040936 -0.011408599 -0.001775609 0.000663500 0.000503387 -0.002268152 0.001512587 -0.006819880 -0.000180840 -0.000738106 0.003919270 -0.003456156 0.000559462 -0.002150299 -0.003423842 -0.000407065 0.002694116 0.000123143 -0.001046026 -0.001245333 0.005489139 0.000552365 -0.000111952 0.011670874 0.000260135 -0.002385122 -0.006343112 0.005864183 0.006864130 0.038372391 0.009700209 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1124.75850392658 -1124.76119562601 -0.002691699430 -1124.76119824931 -0.000002623296 -1124.76120474458 -0.000006495278 -1124.76121306258 -0.000008317996 -1124.76122449874 -0.000011436159 -1124.76122460986 -0.000000111117 -1124.76122448655 0.000000123304 -1124.76122471564 -0.000000229084 -1124.76122472070 -0.000000005064 -1124.76122472104 -0.000000000344 -1124.76122472111 -0.000000000066 -1124.76122472109 0.000000000024 -1124.76122472 13 1.120153153825e+03 -4.992406939463e+03 1.570834961032e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 402653184 MDV= 208440042 LenX= 208440042 LenY= 208400397 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74383 1.22403 0.97468 1.00998 1.08467 0.93801 1.79905 1.80172 1.78688 0.22744 0.22799 0.22871 0.87682 0.90391 0.71911 0.89419 0.96843 0.68673 1.15915 0.83104 0.82850 0.74545 0.97070 1.12927 1.01993 0.11102 0.44139 0.20315 1.15978 0.83025 0.88328 0.77799 0.94236 0.90365 1.06928 -0.00484 0.30116 0.23033 1.15902 0.83143 0.80973 0.75835 0.97330 1.21053 0.97400 0.21537 0.54462 0.23030 1.17437 0.81398 0.77017 0.32904 0.90330 0.82922 0.82695 -0.11926 0.21302 0.17957 1.17433 0.81396 0.76201 0.30647 0.86367 0.83300 0.90083 -0.11913 0.19488 0.00530 1.17434 0.81394 0.76297 0.38971 0.87451 0.82453 0.90250 -0.05328 0.21639 0.08032 1.17431 0.81383 0.75137 0.46106 0.90147 0.80994 0.90595 -0.09572 0.16595 -0.40839 1.17427 0.81401 0.74241 0.59544 0.90870 0.80888 0.92356 0.08393 0.24580 0.28138 1.17433 0.81415 0.74570 0.53907 0.89714 0.80249 0.93046 0.03004 0.25101 0.18271 1.17443 0.81387 0.73249 0.75285 0.90098 0.87577 0.76449 0.13465 0.25062 -0.03997 1.17438 0.81407 0.75184 0.55355 0.91014 0.77249 0.93268 0.00834 0.23630 0.19000 1.17442 0.81404 0.76635 0.30853 0.92734 0.78284 0.85405 -0.21903 0.16763 -0.12236 1.17442 0.81417 0.75503 0.52550 0.92974 0.77070 0.89863 0.11401 0.23704 -0.00494 1.17441 0.81418 0.75344 0.52326 0.92564 0.77666 0.90254 0.08716 0.24302 0.03058 1.17438 0.81407 0.75418 0.50755 0.90198 0.78046 0.93528 -0.03828 0.22505 0.13544 1.17432 0.81414 0.74578 0.54673 0.92642 0.81431 0.89064 0.16470 0.25435 0.10772 0.47980 0.20536 0.50679 0.20571 0.51422 0.24933 0.51326 0.24072 0.51576 0.26053 0.51581 0.25986 0.51200 0.23980 0.51385 0.25798 0.49524 0.19599 0.49369 0.18960 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 Cl N N N C C C C C C C C C C C C C H H H H H H H H H H -0.096165 -0.439598 -0.093232 -0.706651 0.079641 0.264685 0.014075 0.520220 -0.578386 -0.367106 -0.360172 -0.343787 0.546183 -0.214317 -0.230872 -0.190105 -0.439114 0.314846 0.287497 0.236451 0.246017 0.223706 0.224330 0.248200 0.228168 0.308777 0.316707 0.00000 1.07276554e+00 9.68870364e-02 1.88824960e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7267 0.2463 0.4799 2.7795 -75.5782 -111.5520 -95.2173 4.3340 10.5953 4.9888 18.5376 -17.4362 -1.1014 4.3340 10.5953 4.9888 56.0607 -71.8075 131.7585 -8.5788 -1.9242 69.0542 -2.4734 -11.9679 40.3897 6.9084 -4433.2304 -256.7257 -1511.5694 79.6510 302.1762 -17.2226 -168.5788 247.8914 -108.9273 -1057.9530 -991.2501 -310.1853 46.0706 62.2524 28.7208 0 -1124.7612247 5.954E-9 2.157E-4 13.7822784,-12.963393,-0.8188854,3.2222468,7.8773435,3.7090471 C01 [X(C13H10Cl1N3)] 1.0727655 0.096887 0.188825 @ -0.000274556 0.000068942 0.000203045 0.000436092 -0.000425157 -0.000007166 0.000308008 0.000276649 0.000200351 -0.000013779 0.000289488 -0.000094959 -0.000184785 -0.000133632 -0.000265630 -0.000497049 0.000665583 -0.000262463 -0.000497352 -0.000429751 0.000130713 0.000216425 0.000269933 -0.000091277 -0.000004885 -0.000080262 -0.000178281 0.000271531 0.000013278 -0.000124994 0.000311139 0.000005649 0.000098373 0.000362905 -0.000050274 0.000049456 0.000344529 -0.000021393 0.000562900 -0.000044204 0.000074085 0.000403214 -0.000128995 -0.000119234 -0.000399397 -0.000153324 0.000027197 0.000081622 -0.000155874 -0.000069007 -0.000085457 0.000030796 -0.000061351 0.000078306 -0.000038853 -0.000025821 -0.000030218 -0.000081991 0.000007742 0.000144203 -0.000066119 -0.000021871 -0.000098037 0.000057130 -0.000021604 -0.000030715 0.000057766 0.000021004 -0.000022708 -0.000022304 -0.000002667 0.000030131 -0.000060801 -0.000009599 -0.000064591 -0.000308794 -0.000092520 0.000011423 0.000137344 -0.000155407 -0.000237845 233.61219999999992 AuxInfo=1/0/N:14,15,10,12,17,16,9,13,8,11,6,7,5,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2/rA:27ClNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;s2;s3s6;s5;s8;s6;s1s8;s7;s4s9;s10;s12s14;s11;s13s16;s2;s9;s10;s12;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000278831 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H10ClN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 233.61219999999992 0 1 AuxInfo=1/0/N:14,15,10,12,17,16,9,13,8,11,6,7,5,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2/rA:27ClNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;s2;s3s6;s5;s8;s6;s1s8;s7;s4s9;s10;s12s14;s11;s13s16;s2;s9;s10;s12;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29652.inp" -scrdir="/scratch/" chk=000278831-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 000278831 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 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000697 0.000213 0.024842 0.007558 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.690189e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1176.6575718202 198 460 198 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 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 0 233.61219999999992 AuxInfo=1/0/N:14,15,10,12,17,16,9,13,8,11,6,7,5,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2/rA:27ClNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;s2;s3s6;s5;s8;s6;s1s8;s7;s4s9;s10;s12s14;s11;s13s16;s2;s9;s10;s12;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.076310 0.000000 4.705332 2.280700 0.000000 6.067138 6.225863 5.052820 0.000000 3.349425 1.404039 1.356489 4.890761 0.000000 4.433367 1.397061 2.331227 7.100090 2.265808 0.000000 5.231101 2.247717 1.403749 6.456359 2.199329 1.439310 0.000000 2.884617 2.562531 2.486802 3.756317 1.474764 3.694973 3.624433 0.000000 4.171657 3.787851 2.832442 2.440807 2.454140 4.689053 4.206810 1.422314 0.000000 5.304919 2.571998 3.671190 8.511001 3.660183 1.410994 2.498962 5.053395 6.096867 0.000000 1.850180 3.158337 3.820685 4.221135 2.596634 4.507990 4.788159 1.422048 2.423298 5.722979 0.000000 6.627906 3.592774 2.555300 7.431911 3.591136 2.471150 1.415999 4.970427 5.363937 2.902830 6.187414 0.000000 4.673468 5.035771 4.247084 1.394000 3.787692 6.049816 5.623495 2.489313 1.416806 7.447845 2.827170 6.766952 0.000000 6.662191 3.765534 4.202798 9.240563 4.593051 2.401387 2.817542 6.057482 6.911438 1.410631 6.906956 2.475041 8.312901 0.000000 7.222242 4.157195 3.774865 8.770785 4.566787 2.792498 2.420237 6.024093 6.606031 2.478481 7.101730 1.408606 8.021637 1.428717 0.000000 2.759996 4.561380 4.955828 3.728284 3.867808 5.895910 6.063038 2.471494 2.805542 7.129065 1.407501 7.432291 2.450305 8.297203 8.427503 0.000000 4.095809 5.341187 5.134676 2.452133 4.336763 6.554522 6.419030 2.866805 2.446122 7.889554 2.441262 7.689248 1.426583 8.924254 8.838130 1.405619 0.000000 2.327207 1.020953 3.250160 6.621412 2.152844 2.175840 3.247256 2.865264 4.245376 2.985071 2.974882 4.549553 5.327277 4.335144 4.959942 4.356322 5.361332 0.000000 5.027080 3.974410 2.377199 2.706442 2.571106 4.572182 3.772760 2.144615 1.095302 5.969493 3.400548 4.730594 2.194926 6.579930 6.064396 3.900317 3.451930 4.647155 0.000000 5.162090 2.942795 4.529630 9.133545 4.244650 2.198996 3.498834 5.505030 6.693618 1.095111 5.927481 3.997919 7.975457 2.188260 3.474275 7.324582 8.241508 2.981390 6.714781 0.000000 7.361330 4.429689 2.872633 7.282099 4.127878 3.466572 2.182988 5.357673 5.469085 3.997174 6.683631 1.094357 6.814010 3.474865 2.192266 7.822222 7.888275 5.429476 4.657878 5.092270 0.000000 7.457370 4.707401 5.297935 10.331497 5.639958 3.401397 3.912898 7.091462 7.990102 2.168867 7.865685 3.454390 9.385778 1.095707 2.182660 9.267220 9.954680 5.147659 7.675052 2.514058 4.365763 0.000000 8.317774 5.251332 4.702970 9.591436 5.603176 3.887722 3.418001 7.042326 7.526704 3.456434 8.163284 2.169784 8.933512 2.181200 1.095580 9.470817 9.820511 6.052552 6.895315 4.361346 2.526030 2.492017 0.000000 2.826261 5.242009 5.933238 4.618795 4.757920 6.623628 6.953364 3.453919 3.899348 7.761136 2.166473 8.348610 3.444352 9.007508 9.262792 1.093877 2.171258 4.847258 4.993955 7.820946 8.805812 9.925581 10.328010 0.000000 4.926292 6.421832 6.201583 2.707356 5.432483 7.648370 7.503693 3.962649 3.445898 8.977366 3.431204 8.756650 2.195894 10.020044 9.923758 2.168962 1.095910 6.393894 4.372124 9.305229 8.914382 11.049094 10.897262 2.497545 0.000000 6.632127 7.114433 6.052699 1.015666 5.816417 8.052192 7.456304 4.587921 3.365209 9.461187 4.827505 8.446788 2.105355 10.228774 9.782284 4.065583 2.670354 7.432592 3.719082 10.043777 8.292674 11.317017 10.606934 4.787552 2.494639 0.000000 6.658533 6.357655 4.849720 1.015995 4.966033 7.056514 6.227172 4.073297 2.655289 8.457096 4.815368 7.046464 2.102746 9.043895 8.428177 4.549025 3.374901 6.891918 2.488853 9.179173 6.759973 10.139532 9.168367 5.509031 3.719996 1.744275 0.000000 C13H10ClN3 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 0 233.61219999999992 AuxInfo=1/0/N:14,15,10,12,17,16,9,13,8,11,6,7,5,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2/rA:27ClNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;s2;s3s6;s5;s8;s6;s1s8;s7;s4s9;s10;s12s14;s11;s13s16;s2;s9;s10;s12;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8172385 0.2461751 0.1891881 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= 8001 NPrTT= 40856 LenC2= 7037 LenP2D= 23189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.57D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 190 190 190 190 190 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1124.49700991908 -1124.50426757731 -0.007257658237 -1124.66994259885 -0.165675021537 -1124.69039472992 -0.020452131073 -1124.75843846309 -0.068043733168 -1124.76058235655 -0.002143893460 -1124.76107143341 -0.000489076865 -1124.76111947757 -0.000048044155 -1124.76113108777 -0.000011610198 -1124.76122201781 -0.000090930038 -1124.76122203996 -0.000000022155 -1124.76122215273 -0.000000112766 -1124.76122226752 -0.000000114792 -1124.76122228863 -0.000000021111 -1124.76122228947 -0.000000000839 -1124.76122228956 -0.000000000092 -1124.76122228955 0.000000000006 -1124.76122229 17 1.120153299756e+03 -4.992407367892e+03 1.570835274026e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153667. IVT= 138916 IEndB= 138916 NGot= 402653184 MDV= 208439718 LenX= 208439718 LenY= 208400073 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= 19701 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022971. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.01D-14 1.19D-09 XBig12= 8.71D+02 1.96D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.01D-14 1.19D-09 XBig12= 1.27D+02 1.71D+00. 81 vectors produced by pass 2 Test12= 1.01D-14 1.19D-09 XBig12= 1.10D+00 1.50D-01. 81 vectors produced by pass 3 Test12= 1.01D-14 1.19D-09 XBig12= 8.44D-04 3.82D-03. 71 vectors produced by pass 4 Test12= 1.01D-14 1.19D-09 XBig12= 1.77D-07 3.62D-05. 16 vectors produced by pass 5 Test12= 1.01D-14 1.19D-09 XBig12= 1.48D-11 4.10D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.19D-09 XBig12= 2.15D-15 7.93D-09. InvSVY: IOpt=1 It= 1 EMax= 5.69D-15 Solved reduced A of dimension 413 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.958 -8.499 191.412 0.016 0.198 65.050 572.793 -12.320 434.666 0.075 0.793 96.305 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1418S 2018-03-21T15:50:27.000+01:00 -100.71435 -14.04811 -14.01589 -13.98550 -9.97430 -9.96654 -9.96207 -9.94355 -9.94158 -9.92535 -9.92273 -9.91562 -9.91039 -9.90650 -9.90491 -9.90187 -9.90086 -9.19346 -7.01874 -7.00598 -7.00521 -0.93492 -0.85067 -0.80932 -0.80387 -0.76717 -0.75494 -0.71042 -0.67297 -0.66477 -0.65591 -0.59227 -0.56545 -0.56344 -0.54234 -0.53452 -0.49644 -0.48600 -0.47535 -0.44807 -0.43556 -0.42225 -0.40412 -0.39844 -0.39352 -0.39074 -0.38692 -0.37564 -0.35925 -0.34489 -0.32731 -0.32113 -0.31882 -0.31280 -0.30359 -0.28255 -0.27580 -0.26238 -0.24544 -0.21829 -0.20301 -0.19349 -0.18164 -0.07733 -0.03661 -0.03037 -0.02373 -0.01131 0.02896 0.05328 0.08222 0.09829 0.10071 0.10957 0.11383 0.11869 0.13081 0.13784 0.14249 0.15240 0.16046 0.16390 0.17345 0.18951 0.19807 0.20985 0.22405 0.22549 0.23054 0.24295 0.26042 0.26474 0.27195 0.27740 0.28128 0.28915 0.30423 0.30988 0.32303 0.32985 0.32997 0.33624 0.34623 0.34906 0.35778 0.36331 0.37349 0.37659 0.37845 0.38348 0.38680 0.39472 0.40694 0.40760 0.41227 0.41519 0.41650 0.42602 0.43579 0.44249 0.44658 0.47429 0.47792 0.48638 0.48910 0.50321 0.50979 0.53235 0.54715 0.58358 0.59581 0.60719 0.60830 0.61048 0.61682 0.62506 0.63830 0.66128 0.66541 0.67126 0.69187 0.69584 0.69963 0.71318 0.72617 0.76638 0.81286 0.82952 0.86083 0.89070 0.90210 0.91392 0.92342 0.94023 0.94994 0.95444 0.98597 1.00288 1.02204 1.03709 1.06965 1.08905 1.11262 1.12433 1.13858 1.15142 1.16590 1.18800 1.20115 1.23289 1.27990 1.34339 1.37929 1.45198 1.46661 1.47635 1.56519 5.86780 5.90499 5.96094 8.85064 22.26047 22.39711 22.51333 22.54751 22.56331 22.57835 22.61718 22.64276 22.66519 22.68899 22.69882 22.77377 22.77590 31.48409 31.50471 31.59407 217.75791 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 Cl N N N C C C C C C C C C C C C C H H H H H H H H H H -0.096200 -0.439706 -0.093246 -0.706665 0.079860 0.264741 0.014066 0.519973 -0.578545 -0.367212 -0.359985 -0.343775 0.546254 -0.214295 -0.230864 -0.190077 -0.439077 0.314833 0.287560 0.236470 0.246006 0.223702 0.224329 0.248203 0.228154 0.308782 0.316713 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 Cl N N N C C C C C C C C C C C C C -0.096200 -0.124873 -0.093246 -0.081171 0.079860 0.264741 0.014066 0.519973 -0.290985 -0.130742 -0.359985 -0.097769 0.546254 0.009407 -0.006535 0.058126 -0.210923 0.00000 1.05928632e+00 -2.69925202e-01 2.93327357e-02 3.12957790e+02 -8.49948642e+00 1.91411883e+02 1.60284851e-02 1.97574899e-01 6.50498670e+01 -5.2394 0.0015 0.0016 0.0026 4.6040 4.7423 31.1607 65.0043 102.1156 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.0505 65.0024 102.1151 102.7627 180.3005 212.3785 242.3363 253.6280 298.4555 321.8634 325.1775 368.2644 378.1299 404.2901 426.3373 430.8443 463.4455 530.2974 564.8031 576.3982 589.5483 615.9710 626.7667 671.2187 674.3404 691.0013 736.9192 756.5185 769.5276 786.2359 806.3054 858.4496 870.5777 887.0849 918.5544 936.0783 937.4390 951.9581 976.3060 999.1221 1006.1946 1037.7670 1107.3887 1116.8170 1144.2766 1160.6514 1224.0631 1229.0342 1248.6010 1271.4838 1297.9178 1330.4465 1339.4573 1381.3100 1412.8499 1421.8403 1437.0825 1468.3302 1478.5248 1522.2306 1581.0717 1592.7261 1620.2114 1630.8315 1645.6101 3129.3643 3135.2755 3142.0461 3145.3764 3156.5918 3169.3740 3169.9966 3541.4401 3564.8995 3705.0806 5.2905 5.0419 5.8712 5.8509 5.0778 10.5752 6.7513 4.6689 5.2202 4.9103 5.2217 10.3777 1.1197 1.1470 3.7401 2.8927 3.1513 4.9428 7.6154 3.7281 4.5053 6.6437 6.9194 6.9224 1.1364 3.5043 3.8793 1.4578 3.5486 5.5310 1.4902 1.5107 5.3183 6.1884 1.6342 1.3365 1.3799 4.5825 1.3034 4.8498 2.4256 1.4937 2.0153 1.6796 1.2824 1.1223 2.8108 1.4849 1.5328 2.8084 2.5549 2.4679 3.2007 6.3998 2.9771 3.8710 3.6469 4.0525 3.3190 4.4039 6.9704 7.0804 4.8733 7.0807 1.2478 1.0853 1.0894 1.0901 1.0915 1.0958 1.0958 1.0995 1.0820 1.0451 1.1041 0.0030 0.0126 0.0361 0.0364 0.0973 0.2810 0.2336 0.1770 0.2740 0.2997 0.3253 0.8292 0.0943 0.1105 0.4005 0.3164 0.3988 0.8190 1.4313 0.7298 0.9226 1.4852 1.6015 1.8375 0.3045 0.9858 1.2412 0.4916 1.2381 2.0145 0.5708 0.6559 2.3749 2.8692 0.8124 0.6900 0.7145 2.4468 0.7320 2.8524 1.4469 0.9478 1.4561 1.2343 0.9893 0.8908 2.4813 1.3215 1.4079 2.6751 2.5358 2.5737 3.3834 7.1945 3.5014 4.6107 4.4375 5.1478 4.2748 6.0124 10.2662 10.5825 7.5373 11.0955 1.9909 6.2620 6.3096 6.3410 6.3622 6.4332 6.4856 6.5096 7.9954 7.8250 8.9302 4.6817 0.8180 3.6615 2.4127 0.3064 0.0521 0.0932 4.6349 2.3768 2.0034 0.0431 7.1345 132.2813 192.1497 3.0625 5.8673 11.8208 14.6227 4.0866 0.0581 4.5443 1.6466 20.4778 0.2129 68.8683 3.0120 4.1837 124.4401 8.7959 0.3008 47.4008 0.0000 5.3203 2.0547 31.7000 2.8293 4.5976 2.4392 0.0241 19.6412 11.8613 1.9614 1.4822 13.3392 29.0920 1.0733 1.2836 43.3203 13.7506 16.6206 16.8740 8.4889 42.8040 34.5646 3.8674 30.9256 27.0891 169.0458 8.6583 23.2862 16.0982 5.3642 111.5580 5.2126 253.1163 0.4944 12.1681 9.5103 8.2779 25.7459 11.8526 27.0030 125.6697 88.1342 23.2812 17 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.14 0.00 0.00 -0.18 0.00 0.00 0.21 0.00 0.00 -0.13 0.00 0.00 0.03 0.00 0.00 -0.13 0.00 0.00 0.12 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 -0.28 0.00 0.00 0.03 0.00 0.00 0.24 0.00 0.00 -0.08 0.00 0.00 -0.16 0.00 0.00 0.09 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 -0.32 0.00 0.00 -0.04 0.00 0.00 -0.47 0.00 0.00 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