Gaussian 09 GINC-KIMIK2105 CBGUSER 000110688 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 98.08160000000001 0 1 AuxInfo=1/0/N:6,4,5,7,8,2,3,1/E:(2,3)(4,5)(6,7)/rA:21NCCCCCCCHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s1s2;s1s3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23137.inp" -scrdir="/scratch/" chk=000110688.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000110688 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 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 (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 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 7 8 21 3 4 7 9 5 8 10 6 11 12 6 13 14 15 16 17 18 19 20 1.467 1.4671 1.0185 1.5368 1.5271 1.5257 1.0966 1.5271 1.5257 1.0966 1.5231 1.097 1.0941 1.5232 1.0941 1.0969 1.0937 1.0961 1.0942 1.0967 1.0967 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 3 3 3 4 4 7 2 2 2 5 5 8 2 2 2 6 6 11 3 3 3 6 6 13 4 4 4 5 5 15 1 1 1 2 2 17 1 1 1 3 3 19 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 21 21 4 7 9 7 9 9 5 8 10 8 10 10 6 11 12 11 12 12 6 13 14 13 14 14 5 15 16 15 16 16 2 17 18 17 18 18 3 19 20 19 20 20 103.7833 110.6512 110.6476 106.1982 104.6512 110.7379 114.2198 110.8494 109.94 106.1902 104.6554 110.7376 114.2191 110.8468 109.9473 104.4798 109.4485 113.332 109.2728 112.4704 107.7648 104.4781 113.3357 109.4489 112.473 109.2739 107.7589 103.2742 112.2305 110.4475 112.2224 110.4342 108.2047 104.3384 110.9743 109.9886 111.6053 111.9862 107.9569 104.3299 109.987 110.9807 111.9869 111.612 107.9533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 8 8 8 21 21 21 7 7 7 21 21 21 4 4 4 7 7 7 9 9 9 3 3 3 7 7 7 9 9 9 3 3 3 4 4 4 9 9 9 2 2 2 8 8 8 10 10 10 2 2 2 5 5 5 10 10 10 2 2 2 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 2 17 18 2 17 18 3 19 20 3 19 20 5 8 10 5 8 10 5 8 10 6 11 12 6 11 12 6 11 12 1 17 18 1 17 18 1 17 18 6 13 14 6 13 14 6 13 14 1 19 20 1 19 20 1 19 20 5 15 16 5 15 16 5 15 16 4 15 16 4 15 16 4 15 16 -41.5036 -161.8354 78.7725 -160.2192 79.449 -39.9432 41.5122 -78.7591 161.8502 160.2303 39.9591 -79.4316 0.0138 -121.1484 120.4226 121.1785 0.0163 -118.4127 -120.4033 118.4346 0.0055 23.3155 -93.6022 146.0867 -91.4867 151.5956 31.2846 143.6602 26.7425 -93.5685 24.9963 144.9042 -93.9308 140.7032 -99.3888 21.7761 -93.9624 25.9455 147.1105 -23.3362 -146.1116 93.5821 91.4656 -31.3099 -151.6162 -143.6742 93.5503 -26.756 -25.0204 93.9001 -144.9344 -140.7199 -21.7995 99.3661 93.9439 -147.1356 -25.97 -37.7782 -158.8565 80.3078 79.2607 -41.8175 -162.6533 -161.1089 77.8129 -43.0229 37.7876 158.8713 -80.3077 161.1232 -77.7931 43.0279 -79.2515 41.8323 162.6532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 2775 NPrTT= 13737 LenC2= 2752 LenP2D= 10419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 1.92D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00433 0.00626 0.00693 0.01263 0.01589 0.02438 0.02841 0.03885 0.04079 0.04442 0.04596 0.05000 0.05047 0.05392 0.05440 0.05508 0.05790 0.05863 0.06176 0.06312 0.06369 0.06872 0.07064 0.07082 0.07247 0.08086 0.08310 0.08934 0.09189 0.09729 0.10891 0.11447 0.16133 0.18617 0.20192 0.23167 0.26719 0.27187 0.27410 0.28953 0.29971 0.30624 0.32499 0.33994 0.34021 0.34047 0.34050 0.34060 0.34092 0.34135 0.34223 0.34333 0.34345 0.34377 0.34458 0.34645 0.44119 RFO step: Lambda=-2.00596918D-06. 1 2 3 0.00159672 0.00000382 0.00000000 0.00000677 0.00000532 0.00000532 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.80364 2.80362 1.94424 2.99135 2.93876 2.94217 2.08540 2.93874 2.94217 2.08540 2.93156 2.09274 2.09015 2.93155 2.09015 2.09274 2.08792 2.09525 2.08760 2.11618 2.11618 2.08760 1.84524 2.00671 2.00672 1.84547 1.82482 1.93629 1.99451 1.94923 1.90873 1.84547 1.82481 1.93630 1.99450 1.94926 1.90871 1.82138 1.92228 1.96311 1.90739 1.97387 1.87559 1.82137 1.96311 1.92228 1.97388 1.90739 1.87560 1.79604 1.97566 1.92004 1.97567 1.92005 1.87602 1.80104 1.93229 1.97478 1.96965 1.90242 1.88448 1.80103 1.97478 1.93230 1.90242 1.96964 1.88448 -0.74213 -2.85402 1.31104 -2.97539 1.19590 -0.92222 0.74217 -1.31099 2.85406 2.97543 0.92226 -1.19587 0.00005 -2.11114 2.11638 2.11126 0.00007 -2.05560 -2.11624 2.05576 0.00009 0.42535 -1.62005 2.57144 -1.57175 2.66603 0.57434 2.53324 0.48784 -1.60385 0.43513 2.52144 -1.66820 2.44434 -1.75253 0.34101 -1.63933 0.44699 2.54052 -0.42544 -2.57154 1.61995 1.57165 -0.57445 -2.66614 -2.53336 1.60373 -0.48796 -0.43524 1.66809 -2.52156 -2.44445 -0.34112 1.75242 1.63921 -2.54064 -0.44711 -0.69112 -2.82979 1.35437 1.36454 -0.77413 -2.87316 -2.83019 1.31433 -0.78470 0.69115 2.82981 -1.35433 2.83022 -1.31430 0.78474 -1.36450 0.77417 2.87321 -0.00029 -0.00029 -0.00033 -0.00004 -0.00004 -0.00016 0.00001 -0.00004 -0.00016 0.00001 0.00004 0.00001 -0.00004 0.00004 -0.00004 0.00001 0.00000 -0.00004 0.00007 0.00007 0.00007 0.00007 0.00023 -0.00006 -0.00006 0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00005 0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00005 -0.00001 -0.00002 0.00005 0.00001 -0.00001 -0.00001 -0.00001 0.00005 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00010 0.00020 0.00001 -0.00009 0.00006 -0.00008 -0.00010 0.00001 0.00020 0.00006 -0.00009 -0.00008 0.00001 0.00008 0.00003 -0.00006 0.00001 -0.00004 -0.00001 -0.00003 -0.00008 0.00006 0.00004 -0.00001 0.00000 -0.00005 0.00000 0.00005 0.00000 0.00005 0.00000 -0.00005 0.00000 -0.00001 0.00000 0.00000 -0.00005 -0.00004 -0.00004 0.00001 0.00001 0.00002 -0.00008 0.00006 -0.00007 -0.00003 0.00010 -0.00002 -0.00006 0.00007 -0.00005 0.00001 0.00000 0.00000 0.00005 0.00004 0.00004 -0.00001 -0.00002 -0.00001 0.00008 0.00007 -0.00006 0.00003 0.00002 -0.00010 0.00006 0.00005 -0.00007 0.00002 0.00004 0.00004 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00002 -0.00004 -0.00004 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00143 -0.00143 -0.00073 -0.00018 0.00010 0.00021 -0.00024 0.00011 0.00021 -0.00024 -0.00001 -0.00008 -0.00030 -0.00001 -0.00030 -0.00008 -0.00027 -0.00018 -0.00015 -0.00012 -0.00012 -0.00015 0.00109 0.00232 0.00232 0.00012 -0.00006 -0.00011 0.00069 0.00017 -0.00081 0.00012 -0.00006 -0.00011 0.00070 0.00017 -0.00081 -0.00001 -0.00013 0.00061 -0.00052 0.00037 -0.00035 -0.00001 0.00061 -0.00013 0.00037 -0.00052 -0.00036 0.00030 0.00010 -0.00018 0.00010 -0.00018 -0.00015 0.00031 0.00211 -0.00065 -0.00020 -0.00077 -0.00079 0.00031 -0.00066 0.00211 -0.00077 -0.00020 -0.00079 0.00155 0.00054 0.00049 -0.00409 -0.00510 -0.00515 -0.00156 -0.00051 -0.00056 0.00408 0.00513 0.00509 -0.00001 -0.00084 0.00020 0.00081 -0.00002 0.00102 -0.00023 -0.00106 -0.00002 -0.00038 0.00029 0.00042 -0.00075 -0.00008 0.00005 -0.00035 0.00033 0.00046 -0.00114 0.00147 -0.00018 -0.00068 0.00192 0.00028 -0.00058 0.00202 0.00038 0.00041 -0.00040 -0.00026 0.00078 -0.00003 0.00011 0.00038 -0.00043 -0.00029 0.00117 0.00021 -0.00144 0.00071 -0.00025 -0.00190 0.00061 -0.00035 -0.00200 0.00058 0.00021 0.00046 0.00018 -0.00019 0.00005 -0.00038 -0.00075 -0.00050 -0.00059 -0.00022 -0.00047 0.00037 0.00074 0.00049 -0.00019 0.00018 -0.00007 -0.00082 -0.00082 -0.00057 -0.00031 -0.00048 -0.00037 0.00028 -0.00047 -0.00037 0.00028 0.00024 0.00015 0.00009 0.00024 0.00009 0.00015 0.00022 0.00005 0.00030 0.00054 0.00054 0.00030 0.00141 0.00043 0.00042 0.00024 0.00028 0.00016 0.00001 -0.00037 -0.00025 0.00024 0.00028 0.00016 0.00001 -0.00038 -0.00024 0.00026 -0.00038 0.00003 0.00053 -0.00045 0.00003 0.00026 0.00003 -0.00038 -0.00046 0.00053 0.00003 0.00023 -0.00053 0.00045 -0.00053 0.00044 -0.00001 -0.00059 0.00052 0.00118 -0.00088 0.00052 -0.00072 -0.00059 0.00118 0.00052 0.00052 -0.00088 -0.00072 0.00062 0.00174 0.00146 -0.00139 -0.00027 -0.00055 -0.00063 -0.00148 -0.00175 0.00138 0.00054 0.00026 -0.00001 -0.00027 -0.00023 0.00024 -0.00002 0.00003 0.00019 -0.00007 -0.00003 -0.00080 -0.00138 -0.00117 -0.00129 -0.00187 -0.00166 -0.00066 -0.00123 -0.00103 -0.00070 -0.00089 -0.00200 -0.00024 -0.00042 -0.00154 -0.00092 -0.00111 -0.00222 0.00082 0.00120 0.00141 0.00132 0.00169 0.00190 0.00069 0.00106 0.00127 0.00073 0.00203 0.00092 0.00027 0.00156 0.00045 0.00096 0.00226 0.00115 0.00142 0.00220 0.00225 0.00136 0.00214 0.00219 0.00147 0.00225 0.00230 -0.00143 -0.00220 -0.00226 -0.00148 -0.00226 -0.00232 -0.00138 -0.00215 -0.00221 -0.00225 -0.00224 -0.00129 -0.00049 -0.00037 -0.00016 0.00004 -0.00036 -0.00016 0.00004 0.00022 0.00008 -0.00021 0.00023 -0.00021 0.00007 -0.00005 -0.00013 0.00015 0.00042 0.00042 0.00015 0.00253 0.00274 0.00273 0.00036 0.00022 0.00006 0.00070 -0.00020 -0.00106 0.00036 0.00022 0.00006 0.00071 -0.00021 -0.00105 0.00025 -0.00052 0.00064 0.00001 -0.00008 -0.00032 0.00026 0.00064 -0.00051 -0.00009 0.00002 -0.00033 0.00054 -0.00043 0.00027 -0.00044 0.00026 -0.00016 -0.00028 0.00262 0.00053 -0.00107 -0.00025 -0.00151 -0.00027 0.00053 0.00261 -0.00025 -0.00107 -0.00151 0.00218 0.00230 0.00197 -0.00549 -0.00537 -0.00570 -0.00221 -0.00200 -0.00232 0.00547 0.00568 0.00535 -0.00003 -0.00111 -0.00003 0.00105 -0.00004 0.00105 -0.00004 -0.00113 -0.00005 -0.00119 -0.00109 -0.00075 -0.00204 -0.00195 -0.00161 -0.00100 -0.00091 -0.00057 -0.00183 0.00059 -0.00218 -0.00091 0.00151 -0.00126 -0.00150 0.00092 -0.00185 0.00123 0.00080 0.00115 0.00209 0.00166 0.00201 0.00106 0.00063 0.00098 0.00189 0.00224 -0.00053 0.00097 0.00131 -0.00145 0.00156 0.00191 -0.00085 0.00200 0.00241 0.00270 0.00154 0.00195 0.00225 0.00109 0.00150 0.00180 -0.00202 -0.00242 -0.00273 -0.00111 -0.00151 -0.00182 -0.00157 -0.00197 -0.00228 2.80139 2.80138 1.94294 2.99086 2.93839 2.94201 2.08543 2.93838 2.94201 2.08543 2.93179 2.09282 2.08994 2.93178 2.08994 2.09282 2.08787 2.09512 2.08775 2.11660 2.11660 2.08775 1.84777 2.00945 2.00945 1.84583 1.82503 1.93635 1.99521 1.94903 1.90768 1.84583 1.82503 1.93635 1.99521 1.94904 1.90767 1.82163 1.92177 1.96374 1.90740 1.97378 1.87527 1.82163 1.96374 1.92177 1.97379 1.90740 1.87527 1.79658 1.97523 1.92031 1.97523 1.92031 1.87587 1.80076 1.93491 1.97531 1.96857 1.90216 1.88297 1.80076 1.97531 1.93492 1.90216 1.96857 1.88297 -0.73995 -2.85172 1.31301 -2.98088 1.19054 -0.92792 0.73997 -1.31299 2.85174 2.98089 0.92794 -1.19052 0.00003 -2.11225 2.11635 2.11231 0.00003 -2.05455 -2.11628 2.05463 0.00004 0.42416 -1.62115 2.57069 -1.57379 2.66408 0.57274 2.53224 0.48693 -1.60442 0.43329 2.52203 -1.67038 2.44343 -1.75102 0.33976 -1.64083 0.44790 2.53868 -0.42420 -2.57073 1.62110 1.57374 -0.57279 -2.66413 -2.53230 1.60436 -0.48699 -0.43335 1.67033 -2.52209 -2.44348 -0.33981 1.75096 1.64077 -2.53874 -0.44796 -0.68912 -2.82738 1.35707 1.36608 -0.77218 -2.87091 -2.82909 1.31583 -0.78290 0.68913 2.82739 -1.35706 2.82911 -1.31581 0.78292 -1.36607 0.77220 2.87093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000326 0.000070 0.008078 0.001597 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.087873e-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 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 7 8 21 3 4 7 9 5 8 10 6 11 12 6 13 14 15 16 17 18 19 20 1.4836 1.4836 1.0288 1.583 1.5551 1.5569 1.1035 1.5551 1.5569 1.1035 1.5513 1.1074 1.1061 1.5513 1.1061 1.1074 1.1049 1.1088 1.1047 1.1198 1.1198 1.1047 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 7 7 8 3 3 3 4 4 7 2 2 2 5 5 8 2 2 2 6 6 11 3 3 3 6 6 13 4 4 4 5 5 15 1 1 1 2 2 17 1 1 1 3 3 19 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 21 21 4 7 9 7 9 9 5 8 10 8 10 10 6 11 12 11 12 12 6 13 14 13 14 14 5 15 16 15 16 16 2 17 18 17 18 18 3 19 20 19 20 20 105.7245 114.976 114.9765 105.7375 104.5542 110.9414 114.2771 111.6826 109.3623 105.7377 104.5537 110.9415 114.2765 111.6842 109.3613 104.3573 110.1388 112.4776 109.2854 113.0942 107.4637 104.3568 112.4778 110.1386 113.0948 109.2852 107.4638 102.9056 113.1968 110.0103 113.1974 110.0107 107.4882 103.1921 110.7122 113.1465 112.8524 109.0006 107.9726 103.1916 113.1468 110.7127 109.0005 112.8522 107.9726 -DE/DX = 0.0002|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 D68 D69 D70 D71 D72 D73 D74 8 8 8 21 21 21 7 7 7 21 21 21 4 4 4 7 7 7 9 9 9 3 3 3 7 7 7 9 9 9 3 3 3 4 4 4 9 9 9 2 2 2 8 8 8 10 10 10 2 2 2 5 5 5 10 10 10 2 2 2 11 11 11 12 12 12 3 3 3 13 13 13 14 14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 2 17 18 2 17 18 3 19 20 3 19 20 5 8 10 5 8 10 5 8 10 6 11 12 6 11 12 6 11 12 1 17 18 1 17 18 1 17 18 6 13 14 6 13 14 6 13 14 1 19 20 1 19 20 1 19 20 5 15 16 5 15 16 5 15 16 4 15 16 4 15 16 4 15 -42.5208 -163.5234 75.1172 -170.4772 68.5202 -52.8391 42.5234 -75.1144 163.5257 170.4794 52.8417 -68.5182 0.0031 -120.9592 121.2598 120.9662 0.0039 -117.7771 -121.2514 117.7863 0.0053 24.3707 -92.8222 147.3328 -90.0548 152.7522 32.9073 145.1442 27.9513 -91.8937 24.9309 144.4681 -95.581 140.0504 -100.4124 19.5385 -93.9269 25.6104 145.5612 -24.3757 -147.3383 92.8165 90.049 -32.9136 -152.7587 -145.1506 91.8869 -27.9583 -24.9373 95.5746 -144.4747 -140.0566 -19.5446 100.4061 93.9198 -145.5682 -25.6175 -39.5981 -162.1349 77.5997 78.1825 -44.3543 -164.6197 -162.1577 75.3055 -44.9599 39.6 162.1365 -77.5974 162.1598 -75.3037 44.9624 -78.1799 44.3565 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 98.08160000000001 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-0.06227 0.01491 0.00014 -0.00008 0.00017 -0.12520 -0.03556 0.00008 0.02727 0.00008 0.00005 0.19638 0.18242 -0.00010 -0.01433 -0.01869 -0.00005 -0.38066 -0.31699 -1.05101 -0.00034 -0.52950 -0.00106 -0.00036 -0.10179 0.03066 0.18511 0.00019 -0.13164 0.00048 0.18942 -0.00003 -0.01593 -0.09928 -0.74258 0.00076 -0.00245 0.00000 0.00176 0.00000 0.00092 0.00000 -0.01871 0.00153 0.00021 0.00066 0.00179 0.00002 0.00032 0.00008 0.00051 -0.00515 -0.02025 0.00000 0.03493 0.00000 -0.06041 -0.00837 0.00002 -0.00904 -0.11428 -0.03743 -0.00004 0.04829 0.00008 -0.13982 0.00009 0.00032 0.06525 -0.00008 -0.00910 -0.10353 0.00001 -0.03666 -0.90178 0.04869 -0.58211 -0.00005 0.58335 -0.00331 1.18943 -0.00045 0.15215 0.00077 -0.38001 -0.00369 -0.76906 -0.00092 -0.50060 -0.00068 0.48147 0.45448 -0.00038 -0.17754 0.00024 0.16799 0.00023 0.47607 -0.00021 0.00007 0.11757 -0.27952 -0.00005 -0.09200 0.00010 0.50960 0.05832 -0.27625 -0.00054 -0.00058 0.00077 -0.59674 0.32794 -0.00056 -0.34418 0.00061 0.00005 0.05970 1.79458 0.00046 1.25722 -0.13319 0.00034 1.00248 0.53849 1.56174 0.00033 0.29653 0.00079 0.00067 0.30033 0.22063 -0.50584 0.00007 0.19502 -0.00060 -0.14496 0.00065 0.11517 0.02345 0.17696 -0.07478 0.01673 0.00000 0.03515 0.00001 -0.02326 0.00002 -0.06074 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.15944 0.83086 0.84720 0.75228 0.99400 0.88940 1.15076 0.21235 0.07103 0.36299 1.17429 0.81407 0.72850 0.53788 0.87161 0.86503 0.90527 0.02147 0.05528 0.15093 1.17429 0.81407 0.72849 0.53790 0.87162 0.86503 0.90526 0.02152 0.05529 0.15090 1.17427 0.81420 0.72713 0.61742 0.87899 0.90069 0.89945 0.11917 0.16967 0.19603 1.17427 0.81420 0.72713 0.61744 0.87898 0.90068 0.89945 0.11916 0.16973 0.19601 1.17427 0.81424 0.72796 0.59115 0.92064 0.85326 0.90376 0.25871 0.05017 0.14033 1.17431 0.81417 0.73581 0.61786 0.85942 0.87009 0.92276 0.13791 0.14153 0.21812 1.17431 0.81417 0.73581 0.61791 0.85937 0.87012 0.92275 0.13787 0.14162 0.21800 0.52410 0.21657 0.52409 0.21659 0.51987 0.27300 0.51982 0.24940 0.51982 0.24939 0.51989 0.27296 0.52018 0.24812 0.51952 0.27814 0.52294 0.24631 0.52359 0.28000 0.52359 0.27998 0.52294 0.24630 0.51576 0.23564 0.8619 0.0000 -1.0318 1.3445 -52.8152 -49.3932 -48.6802 -0.0006 4.3134 0.0009 -2.5190 0.9030 1.6160 -0.0006 4.3134 0.0009 3.1815 -0.0064 4.9438 -4.9070 0.0010 -8.2612 -3.1896 -0.0002 2.1849 -0.0011 -660.6071 -374.4836 -159.2522 -0.0056 31.1967 0.0026 0.0005 2.3768 -0.0005 -169.1733 -131.6680 -89.1794 0.0060 -4.0320 -0.0010 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.08160000000001 AuxInfo=1/0/N:6,4,5,7,8,2,3,1/E:(2,3)(4,5)(6,7)/rA:21NCCCCCCCHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s1s2;s1s3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.383164 0.000000 2.383149 1.582952 0.000000 3.696127 1.555122 2.501901 0.000000 3.696138 2.501898 1.555113 2.426549 0.000000 3.982006 2.453859 2.453840 1.551316 1.551311 0.000000 1.483621 1.556929 2.483632 2.614077 3.545907 3.306506 0.000000 1.483614 2.483621 1.556927 3.545836 2.614059 3.306413 2.365439 0.000000 2.913809 1.103544 2.229853 2.214571 3.264877 3.369022 2.186573 3.223599 0.000000 2.913720 2.229855 1.103544 3.264940 2.214583 3.369046 3.223542 2.186559 2.371796 0.000000 4.546802 2.197884 3.025756 1.107431 2.802749 2.183527 3.515337 4.338151 2.396640 3.496263 0.000000 4.069261 2.226435 3.432633 1.106061 3.418649 2.230699 2.734562 4.204476 2.803038 4.252625 1.784644 0.000000 4.069312 3.432655 2.226429 3.418658 1.106061 2.230702 4.204606 2.734575 4.252585 2.803008 3.868502 4.312224 0.000000 4.546788 3.025699 2.197874 2.802721 1.107432 2.183521 4.338159 3.515343 3.496110 2.396680 2.731830 3.868479 1.784646 0.000000 5.086062 3.441007 3.440998 2.231055 2.231059 1.104879 4.355906 4.355820 4.238159 4.238206 2.477719 2.720380 2.720380 2.477732 0.000000 3.750636 2.836625 2.836591 2.193875 2.193877 1.108761 3.148634 3.148497 3.896143 3.896128 3.090607 2.492318 2.492343 3.090611 1.785045 0.000000 2.140290 2.231665 3.406560 3.234185 4.540340 4.223107 1.104710 3.334566 2.395799 3.957901 3.984530 3.121253 5.271474 5.225758 5.211012 4.115643 0.000000 2.182040 2.193933 3.027103 2.619131 3.678098 3.051676 1.119832 2.784615 3.042288 3.971533 3.676239 2.445528 4.222741 4.584991 4.012638 2.582452 1.799402 0.000000 2.182039 3.027032 2.193931 3.677923 2.619130 3.051505 2.784593 1.119834 3.971519 3.042302 4.584881 4.222475 2.445628 3.676268 4.012478 2.582207 3.838921 2.747902 0.000000 2.140289 3.406580 2.231661 4.540288 3.234119 4.222979 3.334575 1.104710 3.958016 2.395801 5.225789 5.271366 3.121155 3.984521 5.210885 4.115448 4.184837 3.838936 1.799403 0.000000 1.028846 3.335298 3.335291 4.534334 4.534362 4.727654 2.132763 2.132762 3.874759 3.874675 5.458844 4.756653 4.756736 5.458849 5.813345 4.294173 2.561657 2.516172 2.516192 2.561651 0.000000 3.4218005 1.9662072 1.5113003 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= 106 106 106 106 106 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 2775 NPrTT= 13737 LenC2= 2746 LenP2D= 10364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 2.13D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 106 106 106 106 106 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -328.614116737360 -328.661063270923 -0.046946533563 -328.814474944402 -0.153411673479 -328.814968960471 -0.000494016068 -328.816176662568 -0.001207702098 -328.816206865748 -0.000030203180 -328.816211771289 -0.000004905540 -328.816086445246 0.000125326043 -328.816086775537 -0.000000330292 -328.816086776631 -0.000000001093 -328.816086783897 -0.000000007267 -328.816086784293 -0.000000000396 -328.816086784318 -0.000000000026 -328.816086784323 -0.000000000004 -328.816086784 14 3.276973154111e+02 -1.581766181588e+03 5.162978516950e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17108074. IVT= 53784 IEndB= 53784 NGot= 2818572288 MDV= 2802435549 LenX= 2802435549 LenY= 2802423872 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.39111354e-01 1.25311039e-05 -4.05947191e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009821299 -0.000067194 0.006456872 -0.000432140 0.012641096 0.006894668 -0.000370066 -0.012647986 0.006901108 0.005598485 0.007991730 0.001914119 0.005592004 -0.007963026 0.001886204 0.008636590 -0.000057981 -0.006276022 -0.009083969 0.011464551 0.003241670 -0.009113401 -0.011404150 0.003251273 -0.002475940 0.002751372 0.003432167 -0.002487526 -0.002751797 0.003419012 0.005183542 0.002041005 0.004265933 -0.000594839 0.007150693 -0.002355009 -0.000597647 -0.007149395 -0.002364745 0.005201958 -0.002034321 0.004294359 0.006857457 0.000005683 -0.003896780 -0.002504565 0.000009510 -0.007373402 -0.003754222 0.006491313 0.000655088 0.010371478 0.005281887 -0.010678593 0.010378324 -0.005270796 -0.010691534 -0.003758907 -0.006483118 0.000665394 -0.012825318 0.000000926 -0.003641784 0.012825318 0.006286426 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -328.824526575036 -328.824567018561 -0.000040443525 -328.824564985322 0.000002033238 -328.824569779470 -0.000004794148 -328.824378158359 0.000191621112 -328.824378409663 -0.000000251305 -328.824378404464 0.000000005200 -328.824378428045 -0.000000023582 -328.824378428419 -0.000000000374 -328.824378428496 -0.000000000077 -328.824378428504 -0.000000000008 -328.824378429 11 3.270375280701e+02 -1.568029034430e+03 5.098905799816e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17107126. IVT= 53784 IEndB= 53784 NGot= 2818572288 MDV= 2802435549 LenX= 2802435549 LenY= 2802423872 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= 5671 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 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 -13.969541 -9.907210 -9.907197 -9.889749 -9.889696 -9.884881 -9.883907 -9.883894 -0.823482 -0.740353 -0.659338 -0.637596 -0.594765 -0.535776 -0.497607 -0.470481 -0.440024 -0.434076 -0.400403 -0.383989 -0.364300 -0.335911 -0.328211 -0.320796 -0.286520 -0.281700 -0.277671 -0.270081 -0.268317 -0.263517 -0.158576 0.067178 0.094128 0.096950 0.105237 0.114027 0.129002 0.130254 0.136929 0.143528 0.147512 0.165730 0.173199 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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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.15942 0.83097 0.84004 0.75249 0.96684 0.88225 1.17943 0.19247 0.08662 0.41690 1.17439 0.81409 0.72727 0.56122 0.85557 0.84722 0.89562 0.02054 0.06922 0.14879 1.17439 0.81409 0.72727 0.56122 0.85557 0.84722 0.89562 0.02054 0.06922 0.14879 1.17433 0.81423 0.72556 0.63697 0.86870 0.88972 0.88989 0.12492 0.16721 0.18969 1.17433 0.81423 0.72556 0.63697 0.86871 0.88972 0.88989 0.12491 0.16722 0.18968 1.17433 0.81427 0.72649 0.61404 0.91274 0.83992 0.89279 0.24447 0.06104 0.13975 1.17438 0.81423 0.73370 0.63452 0.85241 0.85480 0.90953 0.13832 0.13266 0.20919 1.17438 0.81423 0.73370 0.63452 0.85239 0.85483 0.90953 0.13830 0.13269 0.20918 0.52051 0.23539 0.52051 0.23538 0.51518 0.28181 0.51463 0.26474 0.51463 0.26474 0.51518 0.28182 0.51537 0.26079 0.51425 0.28915 0.51805 0.25901 0.51400 0.30185 0.51400 0.30185 0.51805 0.25900 0.50617 0.23894 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N C C C C C C C H H H H H H H H H H H H H -0.307426 -0.113914 -0.113929 -0.481230 -0.481221 -0.419842 -0.453728 -0.453724 0.244101 0.244106 0.203009 0.220634 0.220637 0.203007 0.223848 0.196593 0.222940 0.184153 0.184151 0.222943 0.254890 0.00000 2.02038837e-01 3.55049912e-05 -3.42711412e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5135 0.0001 -0.8711 1.0112 -51.1780 -49.3251 -49.4791 -0.0003 3.8218 0.0003 -1.1839 0.6690 0.5149 -0.0003 3.8218 0.0003 -4.4519 -0.0035 6.1272 -5.4662 0.0004 -7.7598 -2.2399 -0.0004 2.3473 -0.0008 -652.4088 -388.1795 -165.3903 -0.0072 29.8864 -0.0063 -0.0011 -0.7634 -0.0008 -173.6382 -137.1102 -92.9568 0.0033 -4.4136 -0.0021 0 -328.8243784 4.077E-9 1.719E-4 -0.8802048,0.4973817,0.382823,-0.0001902,2.8413987,0.0002575 C01 [X(C7H13N1)] 0.2020388 0.0000355 -0.3427114 @ 0.000527304 0.000002362 -0.000459139 0.000012163 -0.000145036 -0.000148488 0.000007824 0.000145583 -0.000149376 -0.000100277 0.000110000 0.000014273 -0.000098755 -0.000110855 0.000015353 -0.000075492 0.000002006 -0.000107730 -0.000454199 -0.000396877 0.000316613 -0.000451941 0.000394286 0.000316514 -0.000039711 0.000054565 -0.000016314 -0.000038033 -0.000054553 -0.000016017 -0.000002966 0.000031144 0.000008433 0.000040916 -0.000040121 0.000016165 0.000041229 0.000040091 0.000015793 -0.000002809 -0.000031734 0.000008178 0.000009310 -0.000000455 0.000052011 0.000074291 -0.000000491 0.000011868 0.000167357 0.000189092 -0.000016459 0.000007346 0.000119871 -0.000054846 0.000006975 -0.000119860 -0.000054559 0.000167135 -0.000188752 -0.000016385 0.000202334 -0.000000265 0.000264112 98.08160000000001 AuxInfo=1/0/N:6,4,5,7,8,2,3,1/E:(2,3)(4,5)(6,7)/rA:21NCCCCCCCHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s1s2;s1s3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000110688 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 98.08160000000001 0 1 AuxInfo=1/0/N:6,4,5,7,8,2,3,1/E:(2,3)(4,5)(6,7)/rA:21NCCCCCCCHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s1s2;s1s3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4404.inp" -scrdir="/scratch/" chk=000110688-Freq.chk nprocshared=12 mem=21GB #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 000110688 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 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 (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| 0.000606 0.000185 0.011740 0.003573 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.592185e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 402.2765585734 106 244 106 31 31 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 21 21 21 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 98.08160000000001 AuxInfo=1/0/N:6,4,5,7,8,2,3,1/E:(2,3)(4,5)(6,7)/rA:21NCCCCCCCHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s1s2;s1s3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.383163 0.000000 2.383148 1.582952 0.000000 3.696127 1.555123 2.501902 0.000000 3.696138 2.501898 1.555113 2.426549 0.000000 3.982006 2.453859 2.453841 1.551316 1.551312 0.000000 1.483620 1.556929 2.483632 2.614077 3.545906 3.306506 0.000000 1.483613 2.483621 1.556927 3.545836 2.614059 3.306413 2.365438 0.000000 2.913809 1.103544 2.229854 2.214571 3.264877 3.369023 2.186574 3.223599 0.000000 2.913719 2.229854 1.103543 3.264941 2.214583 3.369047 3.223542 2.186558 2.371796 0.000000 4.546802 2.197885 3.025757 1.107431 2.802749 2.183527 3.515338 4.338151 2.396641 3.496263 0.000000 4.069261 2.226436 3.432633 1.106061 3.418649 2.230699 2.734562 4.204476 2.803038 4.252625 1.784644 0.000000 4.069311 3.432655 2.226429 3.418659 1.106061 2.230702 4.204605 2.734575 4.252586 2.803008 3.868502 4.312224 0.000000 4.546788 3.025699 2.197874 2.802722 1.107433 2.183522 4.338159 3.515343 3.496111 2.396680 2.731830 3.868480 1.784646 0.000000 5.086062 3.441008 3.440998 2.231056 2.231059 1.104879 4.355906 4.355821 4.238161 4.238207 2.477719 2.720381 2.720380 2.477733 0.000000 3.750635 2.836625 2.836592 2.193875 2.193876 1.108760 3.148633 3.148497 3.896143 3.896128 3.090606 2.492318 2.492343 3.090612 1.785045 0.000000 2.140289 2.231665 3.406559 3.234184 4.540339 4.223107 1.104710 3.334565 2.395799 3.957901 3.984530 3.121252 5.271473 5.225757 5.211012 4.115642 0.000000 2.182039 2.193934 3.027103 2.619131 3.678098 3.051676 1.119832 2.784615 3.042288 3.971533 3.676239 2.445528 4.222741 4.584992 4.012639 2.582452 1.799401 0.000000 2.182038 3.027031 2.193931 3.677924 2.619129 3.051506 2.784593 1.119834 3.971519 3.042301 4.584881 4.222476 2.445628 3.676268 4.012479 2.582208 3.838920 2.747902 0.000000 2.140289 3.406580 2.231661 4.540289 3.234119 4.222980 3.334575 1.104710 3.958017 2.395801 5.225789 5.271366 3.121156 3.984521 5.210886 4.115449 4.184837 3.838936 1.799403 0.000000 1.028845 3.335298 3.335290 4.534334 4.534362 4.727654 2.132762 2.132762 3.874759 3.874674 5.458844 4.756653 4.756736 5.458849 5.813345 4.294173 2.561656 2.516172 2.516192 2.561651 0.000000 C7H13N 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 98.08160000000001 AuxInfo=1/0/N:6,4,5,7,8,2,3,1/E:(2,3)(4,5)(6,7)/rA:21NCCCCCCCHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s1s2;s1s3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 3.4218006 1.9662073 1.5113005 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= 2775 NPrTT= 13737 LenC2= 2746 LenP2D= 10364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 2.13D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 106 106 106 106 106 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -328.643231718860 -328.684854424606 -0.041622705746 -328.822813868185 -0.137959443579 -328.823115015143 -0.000301146958 -328.824572770336 -0.001457755193 -328.824602420920 -0.000029650584 -328.824607638833 -0.000005217914 -328.824385595810 0.000222043023 -328.824385910066 -0.000000314256 -328.824385906435 0.000000003631 -328.824385919642 -0.000000013207 -328.824385920174 -0.000000000532 -328.824385920216 -0.000000000043 -328.824385920219 -0.000000000003 -328.824385920 14 3.270374868479e+02 -1.568029012897e+03 5.098905815557e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17107730. IVT= 54388 IEndB= 54388 NGot= 2818572288 MDV= 2802434945 LenX= 2802434945 LenY= 2802423268 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= 5671 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 2818571968 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17109563. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 3.52D-15 1.52D-09 XBig12= 6.77D+01 2.26D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 3.52D-15 1.52D-09 XBig12= 3.38D+00 3.74D-01. 63 vectors produced by pass 2 Test12= 3.52D-15 1.52D-09 XBig12= 1.29D-02 1.77D-02. 63 vectors produced by pass 3 Test12= 3.52D-15 1.52D-09 XBig12= 2.98D-06 2.70D-04. 28 vectors produced by pass 4 Test12= 3.52D-15 1.52D-09 XBig12= 2.04D-10 1.67D-06. 2 vectors produced by pass 5 Test12= 3.52D-15 1.52D-09 XBig12= 9.16D-15 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 282 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.778 0.000 78.743 0.785 0.000 66.583 122.947 0.000 123.257 0.825 0.000 113.247 (Enter /mnt/data/applications/G09/g09/l716.exe) PT408.500S Wed Aug 9 20:37:49 2017 -13.96953 -9.90721 -9.90720 -9.88975 -9.88970 -9.88488 -9.88391 -9.88390 -0.82348 -0.74035 -0.65934 -0.63760 -0.59476 -0.53578 -0.49761 -0.47048 -0.44003 -0.43407 -0.40040 -0.38399 -0.36430 -0.33591 -0.32821 -0.32079 -0.28652 -0.28170 -0.27767 -0.27008 -0.26832 -0.26352 -0.15857 0.06718 0.09413 0.09694 0.10524 0.11403 0.12901 0.13025 0.13693 0.14353 0.14751 0.16572 0.17320 0.17372 0.19810 0.21002 0.21090 0.21501 0.22575 0.23375 0.24524 0.26924 0.28123 0.30219 0.30453 0.31138 0.32472 0.34452 0.36475 0.38261 0.38809 0.41315 0.41980 0.44168 0.44835 0.45172 0.45711 0.47713 0.48184 0.50240 0.53518 0.54238 0.56547 0.58768 0.61610 0.77412 0.80038 0.80638 0.91049 0.93128 0.93522 0.97364 0.98431 1.01332 1.05686 1.06446 1.08727 1.08868 1.12505 1.14841 1.15604 1.19208 1.21312 1.24912 1.35910 1.36743 1.48568 1.51955 22.45931 22.56936 22.57880 22.65158 22.66731 22.68308 22.70315 31.50639 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 N C C C C C C C H H H H H H H H H H H H H -0.307362 -0.113965 -0.113980 -0.481222 -0.481213 -0.419833 -0.453754 -0.453750 0.244122 0.244128 0.203009 0.220638 0.220640 0.203006 0.223848 0.196593 0.222942 0.184166 0.184163 0.222945 0.254878 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 N C C C C C C C -0.052484 0.130158 0.130148 -0.057575 -0.057567 0.000609 -0.046646 -0.046642 0.00000 1.93248457e-01 2.29457920e-05 -3.47707693e-01 8.27776392e+01 -2.36650349e-04 7.87429118e+01 7.85119431e-01 1.40474188e-04 6.65833469e+01 -31.6916 -24.5180 -7.3872 0.0002 0.0004 0.0005 92.8287 183.1437 275.5113 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 92.1698 183.1404 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