Gaussian 09 GINC-KIMIK2032 CBGUSER 000084986 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 197.58009999999996 1 1 AuxInfo=1/0/N:8,9,5,6,13,11,12,14,10,7,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.2/rA:27ClNN2N1CCC3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s5;s6;s1s7;s7;s10;s11;s3s12s13;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22891.inp" -scrdir="/scratch/" chk=000084986.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000084986 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 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 10 5 6 7 4 14 8 15 16 9 17 18 10 11 19 20 21 22 23 24 12 13 25 14 26 14 27 1.7098 1.4991 1.5058 1.3455 1.1193 1.349 1.5215 1.1139 1.1205 1.5204 1.1179 1.1163 1.4603 1.4596 1.0993 1.0982 1.1015 1.0976 1.1 1.1023 1.367 1.3589 1.0962 1.4371 1.0986 1.4399 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 2 2 2 8 8 15 2 2 2 9 9 17 2 2 10 5 5 5 19 19 20 6 6 6 22 22 23 1 1 7 7 7 13 10 10 14 11 11 14 3 3 12 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 7 7 8 15 16 15 16 16 9 17 18 17 18 18 10 11 11 19 20 21 20 21 21 22 23 24 23 24 24 7 12 12 13 25 25 14 26 26 14 27 27 12 13 13 113.3383 125.4986 121.0525 112.3959 110.0916 107.4804 112.7127 109.6895 104.011 111.3289 108.3036 109.8367 110.2886 111.2503 105.6382 125.6259 119.4425 114.8352 112.0992 113.8177 110.8947 106.5547 106.649 106.3796 113.2916 112.4229 110.6808 106.9458 106.7716 106.3104 121.4504 116.4702 121.9615 122.617 118.5221 118.851 120.4535 120.5554 118.9741 120.1407 120.8525 119.0063 120.5367 120.8468 118.5758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 4 4 3 3 14 14 26 26 -1 -2 180.0687 estimate D2E/DX2|estimate D2E/DX2 179.4189 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 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 11 11 2 2 10 10 1 1 7 7 7 7 25 25 10 10 26 26 11 11 27 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 8 15 16 8 15 16 9 17 18 9 17 18 10 11 10 11 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 12 1 12 13 25 13 25 14 26 14 26 14 27 14 27 3 13 3 13 3 12 3 12 88.6537 -144.805 -32.132 -87.5372 39.0042 151.6771 -96.2941 25.1217 140.03 80.0863 -158.4979 -43.5896 2.7391 -173.4995 -173.1779 10.5835 -90.8821 30.1412 150.0398 143.9996 -94.9771 24.9215 28.6245 149.6478 -90.4536 -60.6273 60.7668 179.4849 179.1214 -59.4846 59.2336 62.2414 -176.3646 -57.6464 19.8343 -164.2531 -163.7749 12.1377 164.7605 -14.0801 -11.871 169.2884 172.4077 -6.0744 -3.6973 177.8206 3.0725 -177.1808 -178.0905 1.6562 176.4904 -5.8093 -5.0037 172.6966 -176.1739 6.1332 4.0748 -173.6182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 162 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= 6555 NPrTT= 32717 LenC2= 6049 LenP2D= 20220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.35D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00467 0.00523 0.00753 0.01130 0.01234 0.01578 0.01835 0.01872 0.01923 0.02016 0.02146 0.02216 0.02682 0.03345 0.03619 0.04632 0.04766 0.05241 0.05385 0.05442 0.05503 0.05828 0.05844 0.07096 0.09496 0.09601 0.13165 0.13447 0.15029 0.15854 0.15954 0.15995 0.16003 0.16044 0.16063 0.16149 0.16266 0.21256 0.22120 0.22738 0.23155 0.23778 0.24533 0.25030 0.25080 0.28841 0.30018 0.30759 0.30955 0.31609 0.31679 0.31883 0.32253 0.32774 0.32816 0.33420 0.33510 0.33640 0.33716 0.33860 0.33987 0.34054 0.34116 0.34214 0.35317 0.38738 0.39382 0.41909 0.48771 0.52198 0.55170 0.65757 0.82726 1.25773 RFO step: Lambda=-3.02891418D-07. 1 2 3 0.00092737 0.00000127 0.00000000 0.00000123 0.00000052 0.00000052 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 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 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 3.43302 2.83720 2.84101 2.58502 2.20970 2.56528 2.91007 2.07417 2.09251 2.91413 2.08115 2.09062 2.76227 2.75442 2.08644 2.08272 2.08591 2.08513 2.08417 2.08627 2.62195 2.61263 2.05981 2.70978 2.06667 2.71189 2.06659 1.98184 2.19116 2.10526 1.98720 1.91328 1.83859 1.93761 1.91730 1.86342 1.97778 1.85512 1.91586 1.90748 1.94864 1.85233 2.19629 2.08068 2.00622 1.95609 1.94486 1.90013 1.89689 1.87542 1.88800 1.96882 1.93489 1.90557 1.88559 1.88122 1.88523 2.14832 1.99459 2.13503 2.15553 2.07586 2.05036 2.08998 2.09168 2.10067 2.07490 2.10486 2.10330 2.08726 2.09713 2.09844 3.14500 3.13813 1.25977 -2.84122 -0.84205 -1.98840 0.19379 2.19297 -2.04375 0.05153 2.04766 1.19859 -2.98932 -0.99319 0.38164 -2.75794 -2.87351 0.27010 -1.02107 1.10900 -3.09328 3.09295 -1.06017 1.02074 1.03595 -3.11716 -1.03626 -1.08677 1.03049 3.10536 3.13122 -1.03471 1.04016 1.08735 -3.07857 -1.00370 0.22453 -3.03320 -2.91901 0.10645 3.02932 -0.05306 -0.11047 3.09034 3.00322 -0.09411 -0.03167 -3.12900 0.03786 -3.08655 3.12104 -0.00337 3.12184 -0.04857 -0.06425 3.04853 -3.12487 0.04570 -0.00045 -3.11306 0.00011 -0.00002 -0.00004 -0.00001 -0.00009 0.00000 0.00012 0.00007 0.00001 0.00003 0.00000 0.00003 -0.00002 0.00000 -0.00001 -0.00003 0.00003 -0.00001 0.00002 0.00000 0.00003 0.00003 0.00003 0.00002 0.00000 0.00000 0.00001 -0.00005 0.00006 0.00000 0.00008 -0.00006 -0.00003 0.00002 -0.00004 0.00002 0.00006 -0.00003 0.00000 -0.00003 -0.00003 0.00002 0.00003 -0.00003 0.00000 -0.00004 -0.00001 0.00007 0.00002 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00014 -0.00004 -0.00004 0.00000 -0.00002 -0.00004 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00014 -0.00004 0.00019 -0.00002 0.00001 -0.00004 0.00004 0.00020 0.00001 -0.00015 0.00001 0.00009 0.00000 0.00017 0.00008 -0.00005 -0.00001 -0.00001 0.00004 0.00003 0.00003 -0.00007 0.00001 -0.00007 0.00004 0.00004 0.00002 -0.00024 0.00026 0.00007 0.00042 -0.00020 -0.00010 0.00004 -0.00008 -0.00012 0.00013 -0.00018 0.00011 0.00003 0.00001 -0.00014 0.00018 -0.00020 0.00002 -0.00003 0.00004 0.00028 -0.00024 -0.00017 0.00012 -0.00001 0.00020 -0.00003 0.00002 -0.00010 -0.00009 0.00007 0.00003 -0.00012 0.00010 -0.00027 0.00017 0.00019 -0.00017 -0.00002 -0.00006 0.00004 0.00002 0.00001 0.00001 -0.00002 -0.00077 -0.00069 -0.00109 -0.00088 -0.00116 -0.00004 0.00017 -0.00011 0.00050 0.00050 0.00030 -0.00050 -0.00051 -0.00071 -0.00051 -0.00082 0.00059 0.00028 0.00128 0.00098 0.00133 0.00119 0.00089 0.00124 0.00136 0.00106 0.00141 -0.00012 0.00004 0.00004 0.00001 0.00017 0.00016 0.00015 0.00031 0.00030 -0.00101 -0.00132 -0.00071 -0.00102 0.00109 0.00089 0.00081 0.00062 0.00021 0.00028 0.00049 0.00056 -0.00009 -0.00020 0.00009 -0.00002 0.00030 0.00030 0.00023 0.00023 -0.00051 -0.00050 -0.00040 -0.00039 0.00026 -0.00005 -0.00031 -0.00004 -0.00006 0.00006 0.00029 -0.00009 0.00003 0.00025 -0.00003 -0.00004 -0.00009 -0.00019 -0.00013 0.00000 0.00009 -0.00001 0.00001 -0.00004 0.00003 0.00011 0.00007 0.00011 -0.00003 -0.00002 0.00000 0.00011 -0.00012 -0.00010 -0.00015 -0.00010 -0.00003 0.00002 0.00004 0.00024 0.00013 -0.00003 0.00007 -0.00025 -0.00012 0.00019 -0.00006 0.00007 -0.00001 -0.00012 -0.00013 -0.00001 0.00039 0.00010 -0.00023 -0.00002 -0.00016 -0.00010 0.00006 0.00012 0.00010 -0.00011 -0.00010 0.00018 -0.00009 0.00035 -0.00025 -0.00021 0.00018 0.00002 0.00007 -0.00013 0.00006 0.00003 -0.00004 0.00001 -0.00278 0.00106 0.00037 0.00022 0.00043 -0.00079 -0.00094 -0.00072 -0.00020 -0.00045 -0.00020 0.00090 0.00065 0.00090 0.00052 0.00021 -0.00070 -0.00101 -0.00049 -0.00016 -0.00053 -0.00027 0.00006 -0.00031 -0.00060 -0.00027 -0.00065 0.00023 0.00019 0.00016 0.00035 0.00031 0.00028 0.00034 0.00029 0.00026 0.00061 0.00025 0.00091 0.00055 -0.00012 -0.00028 -0.00041 -0.00056 -0.00067 -0.00043 -0.00033 -0.00009 0.00007 -0.00015 0.00023 0.00002 0.00003 -0.00005 -0.00021 -0.00029 0.00011 0.00018 0.00032 0.00040 0.00040 -0.00009 -0.00012 -0.00005 -0.00004 0.00001 0.00033 0.00011 0.00004 0.00010 -0.00002 0.00004 -0.00009 -0.00002 -0.00005 -0.00005 0.00008 -0.00002 0.00005 -0.00001 0.00007 0.00004 0.00008 0.00004 0.00000 0.00002 0.00002 -0.00013 0.00014 -0.00002 0.00026 -0.00030 -0.00013 0.00007 -0.00004 0.00012 0.00027 -0.00021 0.00018 -0.00022 -0.00010 0.00006 0.00011 -0.00012 0.00001 -0.00014 -0.00009 0.00027 0.00015 -0.00008 -0.00012 -0.00003 0.00004 -0.00013 0.00008 0.00002 0.00002 -0.00004 -0.00008 0.00006 0.00002 0.00008 -0.00008 -0.00003 0.00001 0.00000 0.00001 -0.00009 0.00008 0.00004 -0.00003 -0.00001 -0.00354 0.00037 -0.00071 -0.00066 -0.00073 -0.00082 -0.00077 -0.00083 0.00030 0.00005 0.00010 0.00039 0.00014 0.00019 0.00001 -0.00061 -0.00011 -0.00073 0.00079 0.00081 0.00079 0.00092 0.00095 0.00093 0.00076 0.00079 0.00077 0.00011 0.00023 0.00020 0.00036 0.00047 0.00044 0.00048 0.00060 0.00057 -0.00040 -0.00107 0.00020 -0.00047 0.00096 0.00062 0.00040 0.00006 -0.00045 -0.00014 0.00016 0.00047 -0.00002 -0.00035 0.00032 0.00000 0.00033 0.00025 0.00002 -0.00006 -0.00040 -0.00032 -0.00008 0.00000 3.43342 2.83711 2.84088 2.58496 2.20965 2.56530 2.91041 2.07428 2.09256 2.91423 2.08113 2.09067 2.76218 2.75440 2.08639 2.08267 2.08599 2.08511 2.08422 2.08626 2.62201 2.61267 2.05989 2.70981 2.06667 2.71191 2.06661 1.98171 2.19129 2.10524 1.98747 1.91299 1.83846 1.93767 1.91725 1.86354 1.97805 1.85491 1.91604 1.90727 1.94853 1.85239 2.19640 2.08055 2.00623 1.95595 1.94477 1.90041 1.89704 1.87534 1.88788 1.96878 1.93493 1.90544 1.88567 1.88124 1.88525 2.14828 1.99452 2.13509 2.15554 2.07593 2.05028 2.08995 2.09169 2.10068 2.07491 2.10477 2.10338 2.08730 2.09710 2.09843 3.14146 3.13849 1.25905 -2.84188 -0.84277 -1.98922 0.19303 2.19214 -2.04345 0.05158 2.04776 1.19898 -2.98917 -0.99300 0.38165 -2.75855 -2.87362 0.26936 -1.02029 1.10981 -3.09249 3.09387 -1.05922 1.02167 1.03671 -3.11638 -1.03549 -1.08666 1.03072 3.10556 3.13157 -1.03423 1.04060 1.08784 -3.07797 -1.00313 0.22412 -3.03427 -2.91881 0.10598 3.03028 -0.05244 -0.11006 3.09040 3.00277 -0.09425 -0.03151 -3.12853 0.03783 -3.08690 3.12137 -0.00337 3.12217 -0.04832 -0.06423 3.04847 -3.12527 0.04538 -0.00052 -3.11306 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000030 0.005809 0.000927 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.332296e-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 1 2 2 2 3 3 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 10 5 6 7 4 14 8 15 16 9 17 18 10 11 19 20 21 22 23 24 12 13 25 14 26 14 27 1.8167 1.5014 1.5034 1.3679 1.1693 1.3575 1.5399 1.0976 1.1073 1.5421 1.1013 1.1063 1.4617 1.4576 1.1041 1.1021 1.1038 1.1034 1.1029 1.104 1.3875 1.3825 1.09 1.434 1.0936 1.4351 1.0936 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 2 2 2 8 8 15 2 2 2 9 9 17 2 2 10 5 5 5 19 19 20 6 6 6 22 22 23 1 1 7 7 7 13 10 10 14 11 11 14 3 3 12 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 7 7 8 15 16 15 16 16 9 17 18 17 18 18 10 11 11 19 20 21 20 21 21 22 23 24 23 24 24 7 12 12 13 25 25 14 26 26 14 27 27 12 13 13 113.551 125.5441 120.6227 113.8584 109.6229 105.3432 111.0166 109.8529 106.7661 113.3186 106.2904 109.7708 109.2908 111.6487 106.1306 125.8379 119.2139 114.9481 112.076 111.432 108.8697 108.6837 107.4537 108.1743 112.8049 110.861 109.1813 108.0364 107.7858 108.0157 123.0899 114.2817 122.3283 123.5026 118.9377 117.477 119.7469 119.8443 120.3597 118.8828 120.5997 120.5101 119.5911 120.1565 120.2318 -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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 4 3 14 26 -1 180.1955 -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 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 11 11 2 2 10 10 1 1 7 7 7 7 25 25 10 10 26 26 11 11 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 8 15 16 8 15 16 9 17 18 9 17 18 10 11 10 11 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 12 1 12 13 25 13 25 14 26 14 26 14 27 14 27 3 13 3 13 3 12 3 72.1794 -162.7901 -48.2458 -113.9269 11.1036 125.6479 -117.0983 2.9523 117.3221 68.6742 -171.2751 -56.9054 21.8662 -158.018 -164.6402 15.4755 -58.5032 63.5408 -177.232 177.2128 -60.7432 58.484 59.3557 -178.6004 -59.3732 -62.2675 59.0426 177.9239 179.4056 -59.2843 59.597 62.3008 -176.3891 -57.5078 12.8645 -173.7894 -167.247 6.0991 173.5673 -3.0402 -6.3292 177.0633 172.0718 -5.3921 -1.8145 -179.2785 2.169 -176.8465 178.8227 -0.1929 178.8682 -2.7829 -3.6811 174.6678 -179.042 2.6184 -0.0255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 197.58009999999996 AuxInfo=1/0/N:8,9,5,6,13,11,12,14,10,7,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.2/rA:27ClNN2N1CCC3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s5;s6;s1s7;s7;s10;s11;s3s12s13;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.187086 0.000000 5.036482 5.532859 0.000000 6.006017 6.645562 1.119279 0.000000 2.939110 1.499071 6.535194 7.629063 0.000000 4.658843 1.505760 6.413011 7.504428 2.510574 0.000000 2.767874 1.345472 4.215556 5.333071 2.529809 2.483481 0.000000 3.022435 2.509998 7.264574 8.356533 1.521475 3.309994 3.350551 0.000000 5.178202 2.498825 6.969154 8.051343 3.371055 1.520356 3.217138 3.528105 0.000000 1.709774 2.496318 3.660409 4.728909 3.067276 3.866646 1.460275 3.655356 4.503652 0.000000 4.047948 2.423077 3.654733 4.723982 3.846115 2.849503 1.459580 4.660089 3.400705 2.460322 0.000000 2.622136 3.713415 2.419786 3.430009 4.403857 4.950819 2.472743 5.005078 5.559587 1.366999 2.814017 0.000000 4.517461 3.662412 2.425923 3.436389 4.978267 4.197200 2.472936 5.779142 4.700174 2.822736 1.358950 2.473501 0.000000 3.975127 4.194695 1.349032 2.468290 5.229171 5.111902 2.869505 5.962664 5.685125 2.434231 2.425911 1.437137 1.439881 0.000000 2.496705 2.152974 6.266415 7.310455 1.113923 3.392858 2.757708 2.205556 4.394289 2.842867 4.142040 4.068765 5.066712 5.047943 0.000000 4.009380 2.124122 7.373996 8.460478 1.120519 2.542953 3.354355 2.172384 3.544537 4.074150 4.493348 5.365833 5.689935 6.077253 1.760901 0.000000 5.180120 2.138767 7.341020 8.427825 2.526190 1.117910 3.352384 3.375483 2.177129 4.624608 3.873480 5.782513 5.195006 6.044186 3.417605 2.063991 0.000000 5.252097 2.157330 6.083649 7.122990 3.369703 1.116254 2.706837 4.351305 2.188084 4.150662 2.548561 5.007745 3.778608 4.875248 4.059544 3.361185 1.780029 0.000000 4.110097 3.046786 8.148849 9.255542 2.186736 3.362207 4.083076 1.099299 3.318397 4.621973 5.242222 5.975692 6.464433 6.821304 3.062770 2.368965 3.218695 4.472576 0.000000 2.723725 2.637026 6.782260 7.860599 2.206941 3.492784 3.116855 1.098246 3.398166 3.299482 4.328836 4.568834 5.358555 5.507001 2.825033 3.072330 3.865666 4.482550 1.761418 0.000000 3.011745 3.410164 7.748205 8.802184 2.173422 4.343547 4.117066 1.101543 4.628190 4.092242 5.514429 5.378565 6.527760 6.507501 2.386069 2.727995 4.313942 5.352914 1.765144 1.761206 0.000000 5.083873 2.802973 6.345144 7.394809 3.898343 2.199035 3.052118 3.977447 1.097560 4.244806 2.952924 5.127374 4.110172 5.122230 4.814926 4.315233 3.116807 2.585768 3.953671 3.552328 5.053170 0.000000 5.031027 2.792237 7.558306 8.657023 3.208233 2.190303 3.641490 2.913370 1.100034 4.720270 4.146935 5.893928 5.436653 6.245734 4.294119 3.404029 2.543291 3.118448 2.489938 2.781243 3.968532 1.765934 0.000000 6.272380 3.458673 7.772350 8.824842 4.285131 2.170344 4.198121 4.461573 1.102338 5.545795 4.161566 6.547247 5.412554 6.534221 5.325290 4.242292 2.516800 2.520574 4.066631 4.412572 5.545620 1.765794 1.762477 0.000000 4.925638 2.665347 4.540393 5.548711 4.164234 2.461022 2.204555 4.952838 2.848325 3.454463 1.096215 3.907871 2.118039 3.417470 4.672308 4.614137 3.498542 1.917956 5.323768 4.677425 5.924738 2.420574 3.788072 3.384638 0.000000 2.753367 4.623011 2.663921 3.430583 5.080463 5.948844 3.471893 5.554037 6.537923 2.145337 3.910631 1.098582 3.463892 2.191311 4.585352 6.074306 6.727081 6.067965 6.589035 5.102901 5.736809 6.106533 6.772213 7.557582 5.002973 0.000000 5.607016 4.547779 2.671614 3.440014 5.939402 4.817277 3.469868 6.750396 5.216764 3.917438 2.139146 3.462030 1.096099 2.192099 6.086457 6.569316 5.816726 4.211514 7.358252 6.316125 7.552101 4.556387 6.062880 5.762429 2.450251 4.361434 0.000000 1.0110042 0.3992399 0.3010957 -10.13953 -10.12451 -10.09359 -10.09233 -10.08252 -10.07610 -10.07592 -10.01700 -10.00887 -9.33540 -7.16119 -7.14701 -7.14612 -1.25937 -1.05220 -1.00098 -0.97278 -0.91030 -0.84765 -0.84280 -0.83978 -0.77404 -0.73646 -0.71436 -0.70224 -0.67805 -0.64512 -0.63755 -0.62674 -0.59372 -0.57477 -0.57204 -0.56097 -0.55874 -0.54840 -0.54080 -0.53318 -0.51668 -0.51007 -0.48809 -0.47731 -0.46867 -0.46051 -0.45286 -0.44893 -0.43391 -0.42066 -0.40860 -0.38884 -0.34521 -0.27158 -0.26716 -0.20292 -0.17671 -0.12644 -0.07522 -0.06325 -0.06046 -0.05270 -0.04810 -0.03527 -0.02367 -0.01831 -0.01043 0.00123 0.00557 0.00982 0.02245 0.03576 0.03824 0.05208 0.05466 0.06818 0.07725 0.08838 0.09229 0.10126 0.11115 0.11752 0.11783 0.13751 0.14600 0.15115 0.16130 0.16998 0.17157 0.17631 0.19277 0.19382 0.19530 0.20296 0.21330 0.22301 0.22926 0.23801 0.24947 0.25709 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.85364 -14.32887 -14.29365 -14.20967 -10.14416 -10.13953 -10.12451 -10.09359 -10.09233 -10.08252 -10.07610 -10.07592 -10.01700 -10.00887 -9.33540 -7.16119 -7.14701 -7.14612 -1.25937 -1.05220 -1.00098 -0.97278 -0.91030 -0.84765 -0.84280 -0.83978 -0.77404 -0.73646 -0.71436 -0.70224 -0.67805 -0.64512 -0.63755 -0.62674 -0.59372 -0.57477 -0.57204 -0.56097 -0.55874 -0.54840 -0.54080 -0.53318 -0.51668 -0.51007 -0.48809 -0.47731 -0.46867 -0.46051 -0.45286 -0.44893 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AuxInfo=1/0/N:8,9,5,6,13,11,12,14,10,7,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.2/rA:27ClNN2N1CCC3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s5;s6;s1s7;s7;s10;s11;s3s12s13;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.293467 0.000000 5.102398 5.600032 0.000000 6.102994 6.768283 1.169322 0.000000 3.118507 1.501381 6.602790 7.752894 0.000000 4.739009 1.503396 6.464496 7.611482 2.513587 0.000000 2.887303 1.367931 4.237966 5.407028 2.552103 2.495309 0.000000 3.490323 2.548708 7.631256 8.777634 1.539945 3.181227 3.607929 0.000000 5.252469 2.544341 6.739389 7.847755 3.611045 1.542091 3.174625 3.773788 0.000000 1.816678 2.519787 3.672501 4.789475 3.130228 3.869375 1.461728 4.024532 4.423716 0.000000 4.171529 2.437634 3.666042 4.784410 3.835122 2.866114 1.457576 4.901724 3.292773 2.461406 0.000000 2.701566 3.770559 2.412769 3.468301 4.487966 4.983718 2.496173 5.404783 5.420248 1.387474 2.825558 0.000000 4.646920 3.719228 2.420643 3.475346 5.011830 4.246128 2.502118 6.093915 4.537623 2.845770 1.382544 2.487544 0.000000 4.059061 4.244225 1.357489 2.526805 5.278461 5.144407 2.880932 6.312257 5.484199 2.440417 2.426424 1.433952 1.435073 0.000000 2.476556 2.136755 6.251711 7.358298 1.097605 3.434330 2.674449 2.188274 4.527618 2.758718 4.048146 4.032207 5.014682 5.003569 0.000000 4.124916 2.088080 7.243606 8.384078 1.107311 2.610744 3.235822 2.180771 3.950474 3.993902 4.302412 5.281862 5.521640 5.933008 1.769765 0.000000 5.187598 2.098074 7.461066 8.615928 2.434043 1.101297 3.355399 2.865856 2.170948 4.615673 3.910791 5.836251 5.291171 6.126162 3.483934 2.199602 0.000000 5.385395 2.146933 6.315295 7.419314 3.229799 1.106311 2.785473 4.161112 2.204706 4.235390 2.688914 5.164807 3.984342 5.068085 4.009470 3.095766 1.764590 0.000000 4.435198 2.833550 8.192846 9.353722 2.206466 2.911326 4.043843 1.104098 3.269959 4.732312 5.141981 6.102065 6.428850 6.849705 3.115515 2.545312 2.390686 3.942119 0.000000 2.934835 2.860898 7.313201 8.429098 2.196915 3.666871 3.595934 1.102128 3.940816 3.727566 4.920114 5.038612 5.985930 6.045393 2.556004 3.106444 3.612736 4.695686 1.792580 0.000000 3.958126 3.480292 8.433728 9.561849 2.165489 4.123675 4.516327 1.103818 4.818489 4.776907 5.858350 6.134293 7.018145 7.142032 2.503731 2.496754 3.633805 5.028700 1.780035 1.786618 0.000000 5.212717 2.865705 5.971325 7.032597 4.170541 2.216880 2.995974 4.468991 1.103402 4.154004 2.766947 4.922907 3.817943 4.802456 4.923275 4.646650 3.110497 2.602690 4.141913 4.438548 5.559628 0.000000 5.013475 2.811578 7.196156 8.311017 3.552890 2.192194 3.535183 3.270645 1.102894 4.550026 3.977792 5.639780 5.186984 5.928992 4.472344 4.051199 2.516368 3.118372 2.680624 3.270689 4.303320 1.785343 0.000000 6.341384 3.481409 7.590750 8.668405 4.451344 2.171544 4.172440 4.553468 1.104007 5.484672 4.094668 6.441380 5.297170 6.379460 5.437473 4.587115 2.493486 2.518418 3.856936 4.835204 5.521379 1.783403 1.785599 0.000000 5.064716 2.664071 4.535224 5.589008 4.123585 2.479621 2.202296 5.143042 2.832817 3.458270 1.090003 3.915473 2.118997 3.404889 4.563557 4.392455 3.526201 2.013475 5.167626 5.307103 6.123712 2.358061 3.743373 3.400399 0.000000 2.773106 4.665394 2.668431 3.472640 5.166123 5.964413 3.482981 5.962022 6.376093 2.152060 3.917724 1.093633 3.478204 2.199430 4.551389 6.007094 6.759302 6.210734 6.758849 5.482966 6.581919 5.889431 6.482984 7.425689 5.007449 0.000000 5.738191 4.589302 2.682248 3.486092 5.947086 4.855678 3.489446 7.038854 5.034506 3.939331 2.155605 3.480326 1.093592 2.202021 6.019627 6.360553 5.912564 4.411457 7.278930 6.971736 7.986477 4.230125 5.800642 5.626967 2.442279 4.385991 0.000000 0.9643239 0.3852024 0.2914218 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= 169 169 169 169 169 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 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= 6555 NPrTT= 32717 LenC2= 6026 LenP2D= 20072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.76D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 168 168 168 168 168 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1011.75796674240 -1011.67544529096 0.082521451442 -1011.57146437242 0.103980918540 -1011.49481326832 0.076651104100 -1012.01987566631 -0.525062397997 -1012.01355209104 0.006323575270 -1012.00120033435 0.012351756690 -1012.03904350692 -0.037843172571 -1012.03932435708 -0.000280850161 -1012.03934616871 -0.000021811626 -1012.03935067824 -0.000004509529 -1012.03941804160 -0.000067363362 -1012.03941802488 0.000000016717 -1012.03941763027 0.000000394611 -1012.03941823261 -0.000000602338 -1012.03941833111 -0.000000098500 -1012.03941833533 -0.000000004216 -1012.03941833580 -0.000000000476 -1012.03941833583 -0.000000000023 -1012.03941833583 0.000000000001 -1012.03941834 20 1.008563651499e+03 -4.314515658122e+03 1.316034049035e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.10453457e-02 -3.09635835e-01 -5.70904488e-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 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011378366 0.010991469 0.049401973 -0.022217247 0.005756575 -0.004925269 -0.112461633 -0.009696469 0.007824535 0.119041598 0.009646561 -0.008178047 -0.000783030 0.019140062 -0.007061231 0.000286740 0.010692725 -0.009126858 0.016602048 0.000699722 -0.007720162 -0.013117286 -0.008157452 0.012706723 -0.007404139 -0.013244948 -0.000985892 -0.001433729 -0.007373083 -0.033637245 -0.023704068 -0.002564843 0.000748623 0.027756384 0.001437425 -0.002929663 0.028942677 -0.001415211 -0.004653515 -0.015495085 -0.001753967 0.000612743 -0.001529006 -0.008962464 -0.003109643 0.008857977 -0.006218804 0.002207594 0.009210953 -0.004243377 0.003540863 -0.004287629 0.000412758 0.006679637 -0.003072745 -0.000461137 -0.002267222 0.002990203 -0.000042940 -0.000565359 -0.000568225 0.001745872 0.000445378 0.005131004 -0.001043218 0.000118412 -0.000815258 0.001810408 0.001927851 -0.000428551 0.001250469 -0.002393547 0.004560946 0.002016673 0.002270755 -0.003121058 -0.000702101 -0.001031064 -0.001563474 0.000279295 0.000099627 0.119041598 0.021113124 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1012.06003458066 -1012.06008863496 -0.000054054301 -1012.06008833780 0.000000297161 -1012.06008673192 0.000001605885 -1012.06008972501 -0.000002993090 -1012.06008990132 -0.000000176308 -1012.06008991148 -0.000000010160 -1012.06008991215 -0.000000000674 -1012.06008991224 -0.000000000087 -1012.06008991222 0.000000000014 -1012.06008991 10 1.007968042297e+03 -4.279606154219e+03 1.299021121297e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.853910 -14.325329 -14.296683 -14.208754 -10.151508 -10.143768 -10.134478 -10.100388 -10.097802 -10.082246 -10.080461 -10.074223 -10.019029 -10.010649 -9.332818 -7.159251 -7.144521 -7.144072 -1.224096 -1.044054 -0.998112 -0.949883 -0.906267 -0.848684 -0.839235 -0.837201 -0.774544 -0.737687 -0.712470 -0.703617 -0.678707 -0.637591 -0.624311 -0.620205 -0.583580 -0.575628 -0.575192 -0.560057 -0.554959 -0.543467 -0.539893 -0.532676 -0.518661 -0.498945 -0.488536 -0.474216 -0.466456 -0.454495 -0.452722 -0.446273 -0.436870 -0.427349 -0.410905 -0.390025 -0.349146 -0.286593 -0.278436 -0.212752 -0.185650 -0.164437 -0.077610 -0.074271 -0.061713 -0.048452 -0.040846 -0.032927 -0.025894 -0.019141 -0.012189 -0.000841 0.007550 0.012003 0.015552 0.029688 0.036652 0.048485 0.052459 0.063008 0.069839 0.073497 0.087130 0.093987 0.106604 0.113095 0.118061 0.133390 0.142073 0.143585 0.155654 0.156612 0.164665 0.176766 0.188415 0.190523 0.199245 0.205562 0.211129 0.220019 0.223798 0.230600 0.248399 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0.95604 -0.89014 -0.84346 0.11869 -0.19155 0.08141 0.51040 -0.83955 0.34826 -0.81589 -0.33621 -1.76350 0.17464 -0.19690 -1.71940 0.28683 0.13481 0.16626 -1.31864 -0.59806 -0.60667 1.43716 -2.14292 -0.60527 -0.35536 -1.18872 0.18557 0.76370 0.32885 0.29172 -0.26283 0.07817 0.26798 -0.04575 -0.44380 -0.17712 -0.19565 -2.07408 -0.90468 0.57244 -0.86482 1.84561 -0.01485 0.03509 -0.60664 -0.03476 0.00699 0.90139 -0.58154 -0.95478 -1.46380 -1.53245 1.92132 -0.55308 0.79355 1.98937 -2.36167 -0.40217 -0.01020 0.04996 0.02550 -0.02984 -0.07680 -0.17589 -0.06269 0.04318 -0.00565 -0.00183 0.00143 -0.01615 -0.01757 -0.08688 -0.01828 0.03472 -0.05221 -0.00486 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74387 1.22396 0.97535 1.00923 1.09865 0.93484 1.80165 1.80246 1.78266 0.22668 0.22733 0.22880 0.91643 0.91945 0.66900 0.88711 0.94838 0.55935 1.15926 0.83095 0.82610 0.74826 0.95914 1.05064 1.03018 0.02567 0.29332 0.19964 1.15952 0.83052 0.89463 0.54580 1.03669 1.00230 0.95970 -0.04701 0.31330 0.32860 1.16075 0.82920 0.98899 0.88541 0.96710 0.90607 0.70594 0.11475 0.19415 0.13344 1.17435 0.81420 0.73707 0.65798 0.88899 0.85903 0.87738 0.14579 0.11937 0.13546 1.17434 0.81423 0.73668 0.64899 0.89526 0.89073 0.84401 0.18436 0.08444 0.12005 1.17442 0.81402 0.77054 0.32521 0.85624 0.79063 0.90842 -0.09855 0.13964 -0.26225 1.17422 0.81440 0.72634 0.68509 0.90447 0.91492 0.89888 0.16817 0.19210 0.15350 1.17421 0.81439 0.72455 0.69784 0.93871 0.83497 0.94562 0.21458 0.08258 0.22622 1.17442 0.81396 0.73833 0.69992 0.91563 0.85064 0.78273 0.12269 0.25350 -0.07614 1.17433 0.81408 0.75427 0.52838 0.92900 0.80142 0.90003 0.03423 0.23563 0.09567 1.17437 0.81401 0.75646 0.56126 0.92317 0.77629 0.91635 0.09407 0.19296 0.13343 1.17439 0.81402 0.75650 0.58560 0.92818 0.76694 0.91517 0.14657 0.19995 0.10897 1.17418 0.81425 0.75857 0.28372 0.75436 0.93167 0.95668 -0.03126 0.17538 -0.24445 0.51277 0.22988 0.51072 0.22993 0.51370 0.23014 0.51290 0.24161 0.51009 0.26388 0.50717 0.25244 0.50518 0.24210 0.51091 0.25242 0.50753 0.24467 0.50532 0.23922 0.51179 0.20697 0.50246 0.19329 0.50634 0.20709 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 H H H H H H H H H H H H H 0.044799 -0.123162 -0.024034 0.114195 -0.409618 -0.393088 0.581673 -0.632086 -0.653664 -0.275686 -0.267023 -0.342358 -0.396312 0.426893 0.257349 0.259350 0.256154 0.245487 0.226037 0.240395 0.252722 0.236675 0.247796 0.255456 0.281237 0.304245 0.286570 1.00000 3.92456955e-03 -3.07023578e-01 -6.87751447e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0100 -0.7804 -1.7481 1.9144 -44.9597 -85.2332 -74.9121 -0.4897 -0.9886 5.7592 23.4086 -16.8649 -6.5437 -0.4897 -0.9886 5.7592 29.0908 32.1360 -86.0693 2.3943 8.0095 -26.8169 11.8801 6.4709 -28.9935 -3.6839 -2833.4622 -390.9972 -1112.1878 -56.4416 132.3671 -44.0697 -160.1463 125.9347 -139.1545 -560.6515 -634.3371 -256.9592 -14.1653 50.8412 -20.6543 0 -1012.0600899 7.758E-9 4.197E-5 17.4037485,-12.5386444,-4.8651042,-0.3641117,-0.735006,4.2817889 C01 [X(C10H13Cl1N3)] 0.3083417 -0.0703534 -1.3125324 @ -0.000045460 0.000005755 0.000101389 0.000019541 0.000044998 -0.000023737 0.000086329 -0.000072782 -0.000132807 -0.000088337 0.000037495 0.000063790 0.000003938 -0.000082170 -0.000074941 0.000067846 0.000045043 0.000054887 0.000002800 0.000050643 0.000015575 -0.000080555 -0.000047033 0.000059596 -0.000015671 -0.000040931 -0.000020244 0.000017642 0.000016131 -0.000129374 -0.000040975 -0.000003633 0.000024450 0.000013556 0.000017258 -0.000001859 0.000042560 0.000020843 -0.000002578 0.000008811 0.000008209 0.000072080 0.000078874 0.000018638 0.000021029 -0.000002810 -0.000005727 -0.000014056 0.000000958 -0.000015799 0.000025063 -0.000007090 -0.000009344 -0.000035744 0.000011444 0.000018887 -0.000008485 -0.000012019 0.000033243 -0.000010006 -0.000038279 -0.000013988 0.000034607 -0.000003187 0.000008983 -0.000000522 -0.000015179 -0.000009056 0.000017345 0.000003163 0.000007584 0.000001038 -0.000004025 -0.000019569 -0.000027068 0.000003576 -0.000003943 0.000003154 -0.000007454 -0.000009735 -0.000012582 197.58009999999996 AuxInfo=1/0/N:8,9,5,6,13,11,12,14,10,7,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.2/rA:27ClNN2N1CCC3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s5;s6;s1s7;s7;s10;s11;s3s12s13;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000084986 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H13ClN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 197.58009999999996 1 1 AuxInfo=1/0/N:8,9,5,6,13,11,12,14,10,7,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.2/rA:27ClNN2N1CCC3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s5;s6;s1s7;s7;s10;s11;s3s12s13;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15161.inp" -scrdir="/scratch/" chk=000084986-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000084986 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 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000333 0.000083 0.017969 0.006181 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.447255e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 960.5569330091 174 400 174 55 55 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 0 197.58009999999996 AuxInfo=1/0/N:8,9,5,6,13,11,12,14,10,7,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.2/rA:27ClNN2N1CCC3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s5;s6;s1s7;s7;s10;s11;s3s12s13;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.293467 0.000000 5.102398 5.600033 0.000000 6.102994 6.768283 1.169322 0.000000 3.118506 1.501380 6.602790 7.752893 0.000000 4.739008 1.503396 6.464496 7.611482 2.513587 0.000000 2.887302 1.367931 4.237967 5.407028 2.552103 2.495309 0.000000 3.490322 2.548708 7.631256 8.777633 1.539945 3.181228 3.607928 0.000000 5.252469 2.544342 6.739390 7.847755 3.611045 1.542091 3.174625 3.773789 0.000000 1.816678 2.519787 3.672502 4.789475 3.130227 3.869374 1.461728 4.024531 4.423716 0.000000 4.171529 2.437634 3.666043 4.784410 3.835121 2.866113 1.457576 4.901724 3.292772 2.461406 0.000000 2.701566 3.770559 2.412769 3.468300 4.487966 4.983718 2.496173 5.404783 5.420249 1.387475 2.825559 0.000000 4.646920 3.719228 2.420644 3.475347 5.011830 4.246128 2.502118 6.093914 4.537623 2.845771 1.382544 2.487544 0.000000 4.059060 4.244225 1.357489 2.526805 5.278461 5.144407 2.880932 6.312257 5.484199 2.440417 2.426424 1.433952 1.435073 0.000000 2.476556 2.136754 6.251711 7.358298 1.097605 3.434330 2.674449 2.188274 4.527618 2.758718 4.048146 4.032207 5.014682 5.003569 0.000000 4.124916 2.088080 7.243607 8.384078 1.107312 2.610744 3.235822 2.180772 3.950474 3.993903 4.302412 5.281863 5.521641 5.933009 1.769766 0.000000 5.187597 2.098073 7.461066 8.615927 2.434042 1.101297 3.355399 2.865856 2.170948 4.615672 3.910790 5.836251 5.291171 6.126162 3.483934 2.199602 0.000000 5.385395 2.146934 6.315295 7.419314 3.229799 1.106312 2.785473 4.161113 2.204706 4.235390 2.688914 5.164808 3.984342 5.068085 4.009470 3.095766 1.764591 0.000000 4.435197 2.833549 8.192846 9.353721 2.206465 2.911326 4.043842 1.104098 3.269959 4.732311 5.141980 6.102064 6.428849 6.849704 3.115515 2.545311 2.390685 3.942119 0.000000 2.934835 2.860898 7.313201 8.429098 2.196915 3.666871 3.595934 1.102128 3.940816 3.727566 4.920113 5.038612 5.985930 6.045393 2.556005 3.106445 3.612736 4.695687 1.792580 0.000000 3.958126 3.480292 8.433729 9.561849 2.165490 4.123675 4.516327 1.103818 4.818490 4.776907 5.858350 6.134293 7.018145 7.142032 2.503732 2.496754 3.633805 5.028700 1.780034 1.786618 0.000000 5.212716 2.865706 5.971325 7.032596 4.170541 2.216880 2.995973 4.468991 1.103402 4.154004 2.766946 4.922906 3.817942 4.802456 4.923274 4.646650 3.110497 2.602690 4.141913 4.438547 5.559628 0.000000 5.013474 2.811579 7.196156 8.311017 3.552890 2.192194 3.535182 3.270645 1.102894 4.550025 3.977792 5.639780 5.186984 5.928992 4.472344 4.051200 2.516367 3.118373 2.680624 3.270689 4.303320 1.785343 0.000000 6.341383 3.481410 7.590751 8.668405 4.451344 2.171545 4.172440 4.553468 1.104007 5.484673 4.094668 6.441381 5.297170 6.379460 5.437473 4.587115 2.493486 2.518420 3.856936 4.835203 5.521379 1.783403 1.785599 0.000000 5.064715 2.664071 4.535224 5.589008 4.123585 2.479621 2.202296 5.143042 2.832818 3.458270 1.090002 3.915473 2.118997 3.404888 4.563556 4.392455 3.526201 2.013476 5.167626 5.307103 6.123713 2.358061 3.743373 3.400400 0.000000 2.773106 4.665394 2.668431 3.472640 5.166123 5.964412 3.482981 5.962022 6.376093 2.152060 3.917724 1.093633 3.478204 2.199430 4.551388 6.007095 6.759301 6.210734 6.758849 5.482966 6.581920 5.889431 6.482984 7.425690 5.007449 0.000000 5.738191 4.589303 2.682249 3.486092 5.947086 4.855677 3.489446 7.038854 5.034505 3.939332 2.155606 3.480326 1.093592 2.202022 6.019627 6.360553 5.912564 4.411457 7.278929 6.971736 7.986478 4.230124 5.800642 5.626968 2.442279 4.385991 0.000000 C10H13ClN3(1+) 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 0 197.58009999999996 AuxInfo=1/0/N:8,9,5,6,13,11,12,14,10,7,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.2/rA:27ClNN2N1CCC3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s5;s6;s1s7;s7;s10;s11;s3s12s13;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9643241 0.3852024 0.2914218 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32717 LenC2= 6026 LenP2D= 20072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.76D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 168 168 168 168 168 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1011.77602772533 -1011.70051029784 0.075517427493 -1011.57529091843 0.125219379407 -1011.42705689627 0.148234022156 -1012.03804630338 -0.610989407107 -1012.03027316108 0.007773142297 -1011.96075795126 0.069515209826 -1012.05649562091 -0.095737669656 -1012.05983527198 -0.003339651070 -1012.06004401572 -0.000208743740 -1012.06007344487 -0.000029429147 -1012.06010307231 -0.000029627434 -1012.06010286819 0.000000204113 -1012.06010253283 0.000000335360 -1012.06010304971 -0.000000516875 -1012.06010353829 -0.000000488586 -1012.06010353956 -0.000000001267 -1012.06010353977 -0.000000000208 -1012.06010353989 -0.000000000124 -1012.06010353990 -0.000000000012 -1012.06010354 20 1.007967975838e+03 -4.279605952479e+03 1.299020940092e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 939524096 MDV= 823504364 LenX= 823504364 LenY= 823473647 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= 15225 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595585. 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= 15225 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= 7.79D-15 1.19D-09 XBig12= 2.90D+03 5.15D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.79D-15 1.19D-09 XBig12= 1.58D+03 5.64D+00. 81 vectors produced by pass 2 Test12= 7.79D-15 1.19D-09 XBig12= 6.54D+00 3.50D-01. 81 vectors produced by pass 3 Test12= 7.79D-15 1.19D-09 XBig12= 2.37D-03 1.49D-02. 50 vectors produced by pass 4 Test12= 7.79D-15 1.19D-09 XBig12= 5.32D-07 1.23D-04. 6 vectors produced by pass 5 Test12= 7.79D-15 1.19D-09 XBig12= 3.65D-11 5.02D-07. 2 vectors produced by pass 6 Test12= 7.79D-15 1.19D-09 XBig12= 3.93D-15 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 382 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.178 -0.940 133.065 6.510 4.066 74.676 1014.814 15.725 237.170 49.973 15.426 117.872 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1328.600S Thu Oct 5 06:03:28 2017 -100.85392 -14.32533 -14.29668 -14.20876 -10.15150 -10.14378 -10.13447 -10.10038 -10.09780 -10.08224 -10.08046 -10.07423 -10.01903 -10.01066 -9.33283 -7.15926 -7.14453 -7.14408 -1.22410 -1.04406 -0.99811 -0.94988 -0.90627 -0.84868 -0.83923 -0.83721 -0.77455 -0.73769 -0.71247 -0.70362 -0.67870 -0.63759 -0.62431 -0.62021 -0.58358 -0.57563 -0.57519 -0.56006 -0.55496 -0.54347 -0.53989 -0.53268 -0.51866 -0.49895 -0.48854 -0.47422 -0.46646 -0.45450 -0.45272 -0.44628 -0.43687 -0.42735 -0.41091 -0.39003 -0.34915 -0.28659 -0.27844 -0.21275 -0.18565 -0.16443 -0.07760 -0.07427 -0.06171 -0.04844 -0.04085 -0.03292 -0.02589 -0.01913 -0.01222 -0.00085 0.00754 0.01201 0.01556 0.02968 0.03664 0.04849 0.05246 0.06302 0.06984 0.07350 0.08712 0.09399 0.10663 0.11309 0.11804 0.13339 0.14204 0.14360 0.15564 0.15662 0.16467 0.17678 0.18842 0.19055 0.19926 0.20559 0.21114 0.22002 0.22383 0.23058 0.24843 0.25364 0.26395 0.27585 0.28134 0.29164 0.30469 0.30906 0.32072 0.32221 0.32480 0.34690 0.37689 0.38440 0.39281 0.42016 0.44077 0.45124 0.46617 0.48993 0.49192 0.53363 0.55720 0.56707 0.59780 0.63126 0.66367 0.67964 0.70882 0.74018 0.75904 0.77664 0.79087 0.82983 0.83256 0.84332 0.85260 0.88189 0.90756 0.91979 0.93819 0.96483 0.97430 0.98611 1.00854 1.02862 1.04310 1.06805 1.07078 1.11207 1.14608 1.16149 1.19691 1.27135 1.30375 1.42310 5.74914 5.76611 5.82894 8.70664 22.08910 22.35683 22.37628 22.39044 22.39779 22.44885 22.49026 22.50916 22.53583 22.58551 31.07963 31.32920 31.38352 217.61245 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 H H H H H H H H H H H H H 0.044750 -0.123015 -0.024032 0.114194 -0.409673 -0.392965 0.581586 -0.632093 -0.653722 -0.275659 -0.267086 -0.342362 -0.396291 0.426862 0.257317 0.259340 0.256112 0.245476 0.226021 0.240416 0.252731 0.236695 0.247807 0.255469 0.281286 0.304246 0.286589 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl N N N C C C C C C C C C C 0.044750 -0.123015 -0.024032 0.114194 0.106984 0.108623 0.581586 0.087075 0.086249 -0.275659 0.014200 -0.038116 -0.109701 0.426862 1.00000 4.70177765e-01 -1.19970410e+00 -4.03024036e-01 2.90178177e+02 -9.39890239e-01 1.33065192e+02 6.51042207e+00 4.06627138e+00 7.46756981e+01 -5.4230 -3.6768 -0.0029 -0.0025 -0.0015 8.0728 38.6347 66.4946 103.0168 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 38.6030 66.4024 102.9921 117.1736 139.7557 144.9186 174.0142 203.8214 209.2679 226.8048 272.1543 302.7038 333.6605 343.7868 387.5179 424.0505 455.0583 477.6943 493.9410 509.0452 551.7083 579.9384 644.0892 662.3025 709.3208 783.5311 788.8698 802.8314 837.2066 881.9521 898.1372 921.7989 962.6028 1006.3011 1019.4177 1056.1839 1077.2450 1091.1114 1137.0029 1157.3451 1189.9337 1208.5817 1266.6619 1277.9983 1292.1813 1335.8643 1340.4039 1354.5868 1392.4687 1398.5671 1404.1023 1455.3173 1467.6712 1470.2374 1475.6374 1485.3280 1487.8220 1504.4861 1514.3046 1527.8977 1608.5274 2061.0631 3001.8356 3002.1100 3003.8604 3010.4160 3084.8104 3093.9733 3102.8132 3109.2417 3113.0556 3133.0187 3174.5154 3177.2170 3208.1085 5.0040 3.7503 3.5145 3.4965 5.3816 5.7033 4.0132 1.0723 1.1529 4.2685 6.0497 2.4857 4.7632 3.3970 6.9515 3.4329 6.0433 3.2268 4.5336 4.5459 4.0854 5.1758 3.6442 7.8144 3.6431 1.3377 1.1298 1.6045 3.7079 1.4018 3.0435 2.0548 1.3244 3.2567 2.6753 3.1595 1.8034 2.0196 1.9618 1.8076 1.4895 2.7119 1.2454 1.2475 1.4789 1.4576 1.4009 1.9876 1.7100 1.2947 1.1911 4.0884 1.0515 1.0697 1.1115 1.0934 1.2284 1.2659 5.7540 1.9320 6.3466 13.8549 1.0378 1.0369 1.0697 1.0675 1.0969 1.0990 1.0988 1.1012 1.0995 1.0941 1.0919 1.0943 1.0943 0.0044 0.0097 0.0220 0.0283 0.0619 0.0706 0.0716 0.0262 0.0297 0.1294 0.2640 0.1342 0.3124 0.2365 0.6151 0.3637 0.7373 0.4338 0.6517 0.6940 0.7327 1.0256 0.8907 2.0196 1.0800 0.4839 0.4142 0.6093 1.5312 0.6424 1.4465 1.0287 0.7231 1.9431 1.6380 2.0766 1.2330 1.4166 1.4942 1.4266 1.2426 2.3339 1.1773 1.2005 1.4549 1.5326 1.4829 2.1488 1.9535 1.4921 1.3836 5.1018 1.3345 1.3623 1.4260 1.4213 1.6021 1.6882 7.7740 2.6574 9.6749 34.6765 5.5098 5.5059 5.6868 5.6998 6.1500 6.1983 6.2326 6.2722 6.2779 6.3275 6.4830 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