Gaussian 09 GINC-KIMIK2070 CBGUSER 000075986 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 118.0697 0 1 AuxInfo=1/0/N:9,6,4,5,7,8,3,2,1/E:(3,4)(5,6)/CRV:7.4,8.1/rA:22OO1N4CCCCCCHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s4;s1s5;s6;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31175.inp" -scrdir="/scratch/" chk=000075986.chk nprocshared=4 mem=3GB #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 000075986 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 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 (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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 7 8 3 4 5 6 7 10 11 8 12 13 9 14 15 16 17 18 19 20 21 22 1.4288 1.4289 1.3713 1.5141 1.5142 1.5027 1.5208 1.0959 1.0947 1.5207 1.0928 1.0957 1.511 1.0949 1.0959 1.0959 1.0943 1.0944 1.0961 1.0957 1.094 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 2 2 2 4 4 5 3 3 3 7 7 10 3 3 3 8 8 12 3 3 3 9 9 14 1 1 1 4 4 16 1 1 1 5 5 18 6 6 6 20 20 21 1 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 9 9 9 9 9 9 8 4 5 6 5 6 6 7 10 11 10 11 11 8 12 13 12 13 13 9 14 15 14 15 15 4 16 17 16 17 17 5 18 19 18 19 19 20 21 22 21 22 22 111.2354 110.4239 110.4162 108.1666 108.421 109.7066 109.7006 110.8495 106.0087 106.9985 110.8216 111.7286 110.2132 110.8506 108.2084 106.3034 109.5216 111.0746 110.8091 110.4455 107.9918 106.1449 111.8689 110.6619 109.5318 110.183 109.353 107.7125 111.9443 109.8526 107.6725 110.1693 107.7038 109.3296 109.8767 111.9749 107.6621 109.2406 113.2907 112.1265 107.226 106.3148 108.298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 7 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 3 3 3 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 8 8 8 4 4 4 4 4 4 4 4 4 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 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 16 17 5 18 19 7 10 11 7 10 11 7 10 11 8 12 13 8 12 13 8 12 13 9 14 15 9 14 15 9 14 15 1 16 17 1 16 17 1 16 17 1 18 19 1 18 19 1 18 19 20 21 22 20 21 22 20 21 22 61.5608 -61.8824 -178.6226 -61.5677 178.5997 61.8891 -67.0614 172.6084 54.9897 54.0273 -66.3029 176.0784 173.81 53.4799 -64.1388 67.0509 -53.0627 -172.1318 -54.0426 -174.1562 66.7748 -173.8291 66.0573 -53.0117 57.973 -179.409 -62.0241 178.4805 -58.9014 58.4834 -62.5217 60.0964 177.4813 -58.0486 63.8722 -176.561 59.3748 -178.7044 -59.1376 -177.2932 -55.3724 64.1944 58.0669 176.575 -63.8354 177.3945 -64.0974 55.4922 -59.8832 58.6249 178.2145 -169.9251 -50.4702 72.4874 69.7542 -170.7908 -47.8333 -52.6832 66.7717 -170.2707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 3240 NPrTT= 16159 LenC2= 3177 LenP2D= 11596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.42D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00426 0.00611 0.00742 0.01393 0.02739 0.03486 0.04112 0.04585 0.05015 0.05099 0.05178 0.05188 0.05332 0.05685 0.05898 0.06269 0.06332 0.06755 0.07582 0.07769 0.07860 0.08244 0.08602 0.09573 0.10619 0.11467 0.11562 0.12202 0.12720 0.14196 0.15682 0.15764 0.16067 0.16293 0.18387 0.21287 0.24261 0.28843 0.29238 0.30466 0.30865 0.31787 0.33384 0.33850 0.34129 0.34137 0.34165 0.34181 0.34230 0.34274 0.34291 0.34318 0.34404 0.34559 0.35049 0.35787 0.36386 0.39848 0.50084 RFO step: Lambda=-1.20223715D-07. 1 2 3 0.00089876 0.00000113 0.00000000 0.00000108 0.00000016 0.00000016 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 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 2.78523 2.78521 2.69353 2.91963 2.92391 2.92123 2.89482 2.09148 2.08327 2.89376 2.08021 2.09075 2.89060 2.09364 2.08511 2.09290 2.08244 2.08234 2.09336 2.08648 2.08610 2.08672 1.90534 1.91375 1.92126 1.92784 1.87711 1.89238 1.93053 1.90125 1.90409 1.84690 1.94209 1.93482 1.93180 1.89560 1.85444 1.90409 1.93077 1.94367 1.93257 1.94870 1.89356 1.81773 1.96849 1.92185 1.90711 1.93473 1.92695 1.84747 1.89544 1.92965 1.92975 1.93610 1.84806 1.92711 1.93018 1.89223 1.93045 1.91445 1.88181 1.97067 1.90559 1.88042 1.91030 1.06575 -1.03545 -3.12439 -1.07190 3.11649 1.02627 -1.06322 3.09684 1.01785 1.02575 -1.09738 3.10682 3.11384 0.99071 -1.08827 1.05688 -1.02063 -3.10473 -1.02730 -3.10482 1.09428 -3.09093 1.11474 -0.96935 0.94358 3.12352 -1.12974 3.04095 -1.06230 0.96763 -1.18794 0.99200 3.02192 -1.05993 1.05990 -3.10317 1.03993 -3.12342 -1.00330 -3.08533 -0.96550 1.15462 1.06698 3.11213 -1.05182 3.09588 -1.14216 0.97709 -1.03019 1.01496 3.13420 -2.87293 -0.79966 1.31286 1.27267 -2.93724 -0.82472 -0.86267 1.21060 -2.96006 -0.00008 -0.00006 0.00001 0.00001 0.00003 0.00008 0.00004 0.00002 0.00001 0.00003 0.00002 0.00003 0.00001 0.00001 0.00001 0.00002 0.00006 0.00004 0.00004 0.00004 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00004 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00004 -0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00001 0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00011 -0.00006 -0.00014 -0.00015 -0.00001 0.00001 0.00001 0.00008 0.00002 0.00000 0.00001 0.00007 -0.00001 0.00005 0.00003 0.00009 0.00005 0.00005 0.00009 0.00005 0.00006 0.00006 -0.00004 -0.00002 -0.00005 0.00009 0.00007 0.00000 -0.00009 0.00006 0.00019 -0.00002 -0.00017 0.00009 -0.00013 0.00007 -0.00006 0.00015 0.00010 -0.00018 -0.00007 0.00001 0.00012 0.00003 -0.00017 0.00005 -0.00003 0.00007 0.00006 0.00009 0.00023 -0.00013 -0.00033 0.00004 0.00011 0.00003 -0.00001 0.00014 -0.00032 -0.00001 0.00015 0.00006 -0.00027 -0.00006 0.00011 0.00001 -0.00036 -0.00006 0.00002 -0.00006 0.00024 -0.00020 -0.00014 -0.00008 -0.00023 -0.00018 -0.00011 -0.00029 -0.00024 -0.00017 0.00022 0.00010 0.00014 0.00023 0.00012 0.00015 0.00024 0.00012 0.00015 0.00024 0.00012 0.00016 0.00027 0.00015 0.00018 0.00031 0.00019 0.00022 0.00006 0.00033 -0.00001 0.00023 0.00050 0.00016 0.00000 0.00027 -0.00007 -0.00013 0.00003 -0.00028 -0.00010 0.00006 -0.00025 -0.00024 -0.00008 -0.00040 0.00123 0.00099 0.00127 0.00119 0.00094 0.00123 0.00131 0.00107 0.00135 -0.00008 -0.00002 0.00009 0.00003 0.00011 0.00025 0.00009 0.00002 0.00002 0.00003 0.00004 0.00003 0.00005 0.00000 0.00000 -0.00004 0.00013 0.00007 0.00002 0.00007 0.00008 -0.00003 0.00019 0.00017 -0.00006 -0.00005 0.00009 0.00002 -0.00015 0.00009 0.00004 0.00006 -0.00004 -0.00021 0.00007 -0.00015 -0.00025 0.00011 -0.00004 0.00022 0.00009 -0.00028 -0.00009 -0.00026 0.00031 0.00014 0.00014 0.00006 0.00004 0.00006 -0.00022 0.00002 0.00004 0.00010 -0.00011 0.00010 -0.00013 -0.00001 0.00006 0.00016 -0.00049 0.00001 -0.00021 0.00023 0.00029 -0.00040 -0.00019 -0.00030 0.00011 0.00028 0.00022 -0.00014 -0.00016 -0.00031 -0.00006 -0.00009 -0.00023 -0.00018 -0.00021 -0.00036 0.00017 0.00044 0.00042 -0.00005 0.00022 0.00019 -0.00004 0.00023 0.00021 -0.00016 -0.00003 -0.00004 0.00002 0.00016 0.00015 0.00005 0.00019 0.00018 0.00039 0.00034 0.00026 0.00047 0.00042 0.00035 0.00038 0.00033 0.00025 -0.00001 -0.00017 -0.00018 -0.00042 -0.00058 -0.00059 -0.00018 -0.00034 -0.00035 0.00196 0.00152 0.00155 0.00207 0.00162 0.00165 0.00157 0.00112 0.00115 -0.00019 -0.00008 -0.00006 -0.00012 0.00011 0.00026 0.00010 0.00010 0.00004 0.00003 0.00005 0.00010 0.00005 0.00005 0.00003 0.00006 0.00018 0.00013 0.00011 0.00012 0.00013 0.00003 0.00015 0.00015 -0.00011 0.00003 0.00016 0.00002 -0.00024 0.00015 0.00023 0.00005 -0.00021 -0.00013 -0.00006 -0.00008 -0.00030 0.00026 0.00005 0.00005 0.00002 -0.00027 0.00003 -0.00023 0.00014 0.00019 0.00011 0.00013 0.00011 0.00015 0.00001 -0.00011 -0.00029 0.00014 0.00000 0.00012 -0.00014 0.00013 -0.00026 0.00016 -0.00034 0.00007 -0.00048 0.00017 0.00040 -0.00039 -0.00056 -0.00036 0.00012 0.00022 0.00046 -0.00034 -0.00031 -0.00039 -0.00029 -0.00027 -0.00034 -0.00048 -0.00045 -0.00053 0.00040 0.00054 0.00056 0.00019 0.00033 0.00035 0.00020 0.00034 0.00036 0.00008 0.00009 0.00012 0.00029 0.00031 0.00033 0.00036 0.00037 0.00040 0.00045 0.00067 0.00025 0.00070 0.00092 0.00050 0.00038 0.00060 0.00018 -0.00013 -0.00014 -0.00046 -0.00052 -0.00052 -0.00084 -0.00042 -0.00043 -0.00075 0.00319 0.00251 0.00282 0.00326 0.00257 0.00288 0.00287 0.00219 0.00250 2.78504 2.78513 2.69348 2.91951 2.92402 2.92149 2.89492 2.09157 2.08331 2.89380 2.08026 2.09086 2.89065 2.09368 2.08514 2.09296 2.08262 2.08247 2.09347 2.08659 2.08624 2.08676 1.90549 1.91390 1.92115 1.92787 1.87727 1.89240 1.93029 1.90140 1.90432 1.84694 1.94188 1.93469 1.93175 1.89552 1.85413 1.90435 1.93082 1.94371 1.93258 1.94844 1.89359 1.81750 1.96863 1.92204 1.90722 1.93486 1.92705 1.84762 1.89545 1.92954 1.92946 1.93624 1.84806 1.92723 1.93004 1.89236 1.93019 1.91461 1.88146 1.97074 1.90511 1.88060 1.91070 1.06536 -1.03601 -3.12475 -1.07178 3.11670 1.02673 -1.06355 3.09653 1.01747 1.02546 -1.09765 3.10648 3.11337 0.99026 -1.08880 1.05728 -1.02009 -3.10417 -1.02712 -3.10449 1.09462 -3.09073 1.11508 -0.96899 0.94366 3.12361 -1.12962 3.04125 -1.06199 0.96797 -1.18758 0.99237 3.02232 -1.05948 1.06057 -3.10291 1.04064 -3.12250 -1.00280 -3.08495 -0.96490 1.15480 1.06685 3.11199 -1.05228 3.09537 -1.14267 0.97624 -1.03061 1.01453 3.13345 -2.86974 -0.79716 1.31568 1.27593 -2.93467 -0.82183 -0.85980 1.21279 -2.95756 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000020 0.004871 0.000899 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.487120e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 7 8 3 4 5 6 7 10 11 8 12 13 9 14 15 16 17 18 19 20 21 22 1.4739 1.4739 1.4254 1.545 1.5473 1.5458 1.5319 1.1068 1.1024 1.5313 1.1008 1.1064 1.5296 1.1079 1.1034 1.1075 1.102 1.1019 1.1078 1.1041 1.1039 1.1042 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 7 2 2 2 4 4 5 3 3 3 7 7 10 3 3 3 8 8 12 3 3 3 9 9 14 1 1 1 4 4 16 1 1 1 5 5 18 6 6 6 20 20 21 1 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 9 9 9 9 9 9 8 4 5 6 5 6 6 7 10 11 10 11 11 8 12 13 12 13 13 9 14 15 14 15 15 4 16 17 16 17 17 5 18 19 18 19 19 20 21 22 21 22 22 109.1678 109.65 110.0802 110.4568 107.5506 108.4254 110.6115 108.9338 109.0964 105.8193 111.2737 110.8571 110.6842 108.6101 106.2513 109.0965 110.625 111.3639 110.7279 111.6525 108.4927 104.1484 112.7864 110.1138 109.2692 110.8519 110.4058 105.8521 108.6008 110.561 110.5663 110.9305 105.8862 110.4152 110.5911 108.4168 110.6065 109.6901 107.8196 112.911 109.1823 107.7404 109.4523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 8 8 8 7 7 7 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 3 3 3 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 7 7 7 8 8 8 4 4 4 4 4 4 4 4 4 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 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 4 16 17 5 18 19 7 10 11 7 10 11 7 10 11 8 12 13 8 12 13 8 12 13 9 14 15 9 14 15 9 14 15 1 16 17 1 16 17 1 16 17 1 18 19 1 18 19 1 18 19 20 21 22 20 21 22 20 21 61.0628 -59.327 -179.0142 -61.4156 178.5616 58.8011 -60.9179 177.4356 58.3186 58.7713 -62.8753 178.0077 178.4101 56.7636 -62.3534 60.5548 -58.478 -177.8876 -58.8602 -177.893 62.6974 -177.0974 63.8698 -55.5398 54.0633 178.9644 -64.7293 174.2337 -60.8651 55.4411 -68.064 56.8371 173.1434 -60.7294 60.7278 -177.7983 59.5838 -178.959 -57.4851 -176.7762 -55.319 66.1548 61.1335 178.3118 -60.2646 177.381 -65.4407 55.983 -59.0255 58.1528 179.5764 -164.607 -45.8173 75.2215 72.9188 -168.2915 -47.2527 -49.4274 69.3624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 118.0697 AuxInfo=1/0/N:9,6,4,5,7,8,3,2,1/E:(3,4)(5,6)/CRV:7.4,8.1/rA:22OO1N4CCCCCCHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s4;s1s5;s6;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.499094 0.000000 2.882321 1.371298 0.000000 2.419376 2.371051 1.514059 0.000000 2.419189 2.371062 1.514202 2.456438 0.000000 4.220378 2.328877 1.502741 2.466788 2.466815 0.000000 1.428763 2.944144 2.498813 1.520755 2.846960 3.818767 0.000000 1.428856 2.944006 2.498888 2.847159 1.520683 3.818766 2.358358 0.000000 5.157251 2.790681 2.475426 3.811595 2.937845 1.511009 4.972755 4.366437 0.000000 2.687692 3.272951 2.099650 1.095890 2.687575 2.594950 2.167597 3.237464 4.016078 0.000000 3.377650 2.559687 2.111854 1.094730 3.392471 2.699049 2.178026 3.826567 4.075068 1.796786 0.000000 3.358158 2.563894 2.126304 3.399424 1.092810 2.732667 3.816465 2.148801 2.593642 3.688957 4.207971 0.000000 2.695049 3.274996 2.103504 2.696094 1.095653 2.595857 3.245963 2.170522 3.196567 2.460996 3.684531 1.801503 0.000000 4.285711 3.262164 2.115071 2.666887 2.676847 1.094917 4.040354 4.046735 2.171287 2.321101 3.047070 3.096623 2.333958 0.000000 4.791559 2.552318 2.091687 2.635219 3.392888 1.095917 4.074656 4.581189 2.157031 2.875613 2.399178 3.712830 3.584007 1.789477 0.000000 2.068882 2.706522 2.804542 2.181626 3.266966 4.210867 1.095950 2.622713 5.197557 3.089718 2.519465 4.041324 3.937650 4.673086 4.365344 0.000000 2.047021 3.938776 3.446731 2.154202 3.830658 4.610366 1.094327 3.291101 5.891036 2.496840 2.541966 4.849907 4.040519 4.691364 4.738248 1.768285 0.000000 2.047048 3.938775 3.447093 3.831061 2.154500 4.610716 3.291071 1.094404 4.989995 4.031406 4.858897 2.508452 2.497617 4.701264 5.481678 3.600036 4.084881 0.000000 2.068802 2.706526 2.804821 3.267059 2.182071 4.211139 2.622519 1.096122 4.608441 3.930619 4.056128 2.485883 3.092047 4.678992 4.851170 2.407107 3.599887 1.768369 0.000000 6.148300 3.724947 3.415670 4.594252 3.969106 2.138882 5.884712 5.430415 1.095682 4.683599 4.704150 3.642634 4.069592 2.563819 2.436711 6.142372 6.732492 6.035521 5.699610 0.000000 5.359370 2.445530 2.699028 4.118344 3.234768 2.187952 5.107619 4.455208 1.093981 4.576238 4.288324 2.728296 3.798602 3.096296 2.584289 5.099185 6.091745 5.128968 4.431273 1.762742 0.000000 5.115174 3.337182 2.853687 4.228019 2.722005 2.173737 5.233491 4.164159 1.093971 4.302963 4.723637 2.143952 2.833747 2.471853 3.076020 5.537250 6.182938 4.563576 4.517388 1.752348 1.773429 0.000000 3.1581837 1.2268136 1.0893346 -9.93561 -9.93488 -9.93349 -9.88494 -0.98108 -0.95275 -0.75818 -0.72364 -0.71006 -0.63214 -0.61446 -0.56157 -0.51169 -0.47845 -0.45369 -0.44081 -0.42860 -0.42469 -0.40213 -0.38948 -0.36605 -0.35338 -0.33928 -0.33538 -0.33089 -0.31745 -0.30681 -0.26012 -0.21084 -0.14266 -0.14212 0.04488 0.06698 0.08331 0.08653 0.10010 0.10341 0.11347 0.12006 0.12658 0.14669 0.14715 0.15330 0.16066 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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 -18.76247 -18.67003 -14.12062 -9.94421 -9.94378 -9.93561 -9.93488 -9.93349 -9.88494 -0.98108 -0.95275 -0.75818 -0.72364 -0.71006 -0.63214 -0.61446 -0.56157 -0.51169 -0.47845 -0.45369 -0.44081 -0.42860 -0.42469 -0.40213 -0.38948 -0.36605 -0.35338 -0.33928 -0.33538 -0.33089 -0.31745 -0.30681 -0.26012 -0.21084 -0.14266 -0.14212 0.04488 0.06698 0.08331 0.08653 0.10010 0.10341 0.11347 0.12006 0.12658 0.14669 0.14715 0.15330 0.16066 0.16462 0.17249 0.19089 0.20421 0.20684 0.21254 0.21786 0.22370 0.22780 0.24675 0.27303 0.29067 0.31387 0.32007 0.32815 0.33288 0.33643 0.35744 0.37745 0.39036 0.40186 0.41780 0.44241 0.45785 0.47769 0.48983 0.60684 0.61510 0.68863 0.72358 0.75291 0.78196 0.82671 0.83621 0.86278 0.90345 0.91495 0.92500 0.94283 0.98268 0.99455 1.00339 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6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 22 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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|22 H 1S|2S 1.13228 0.85948 0.94167 0.87944 1.20756 0.95819 1.28573 0.39561 0.12594 0.43694 1.13269 0.85911 0.96086 0.98761 1.27799 1.28908 0.74633 0.51240 0.51632 0.17972 1.15951 0.83069 0.84999 0.72246 1.00198 0.99879 0.97310 0.17572 0.16213 0.08129 1.17434 0.81402 0.74333 0.57802 0.85432 0.86277 0.92377 0.05059 0.16244 0.16658 1.17431 0.81405 0.74165 0.58348 0.91875 0.79424 0.93451 0.08308 0.10654 0.18230 1.17436 0.81404 0.74541 0.57089 0.78235 0.94712 0.90397 0.04624 0.15334 0.14488 1.17431 0.81416 0.74486 0.60471 0.89422 0.76883 0.96393 0.12615 0.06176 0.18170 1.17432 0.81415 0.74450 0.61074 0.82162 0.85417 0.95069 0.08209 0.11229 0.17358 1.17417 0.81433 0.72443 0.68681 0.89345 0.89446 0.95379 0.17609 0.16140 0.24867 0.51716 0.27991 0.51214 0.23642 0.51365 0.23083 0.51759 0.27661 0.51997 0.28624 0.51513 0.23850 0.51348 0.25165 0.51812 0.25950 0.51819 0.25930 0.51330 0.25454 0.51191 0.27050 0.50398 0.21112 0.51779 0.26580 -0.9708 0.0702 -3.3501 3.4886 -58.1180 -49.1841 -60.9566 -2.2226 5.7753 2.4274 -2.0318 6.9021 -4.8704 -2.2226 5.7753 2.4274 -13.4103 -0.2239 -5.0137 9.9822 -8.3146 5.7935 8.1040 1.9188 0.3668 -0.4334 -1037.5073 -335.9833 -202.5148 -5.5773 3.0012 16.1307 -4.1743 -2.4404 0.7490 -211.6940 -205.4399 -96.1770 5.2747 -4.3555 0.2489 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:9,6,4,5,7,8,3,2,1/E:(3,4)(5,6)/CRV:7.4,8.1/rA:22OO1N4CCCCCCHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s4;s1s5;s6;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.484834 0.000000 2.933756 1.425356 0.000000 2.475136 2.428937 1.545002 0.000000 2.475832 2.437225 1.547267 2.494551 0.000000 4.333870 2.441609 1.545847 2.507277 2.543163 0.000000 1.473879 2.892736 2.503911 1.531874 2.890092 3.860472 0.000000 1.473869 2.892300 2.500240 2.885179 1.531314 3.879552 2.402311 0.000000 5.328600 2.894814 2.544484 3.881907 3.103054 1.529640 5.046281 4.493068 0.000000 2.750362 3.375737 2.175040 1.106761 2.738163 2.702340 2.191309 3.292385 4.163533 0.000000 3.433558 2.614620 2.128609 1.102417 3.431436 2.698228 2.182771 3.861437 4.076961 1.817188 0.000000 3.430877 2.631973 2.135204 3.433124 1.100800 2.760643 3.866580 2.178126 2.725846 3.735438 4.236040 0.000000 2.748204 3.381693 2.176745 2.737039 1.106379 2.737501 3.292656 2.191658 3.444787 2.513465 3.733749 1.816022 0.000000 4.439724 3.381030 2.168766 2.728350 2.738549 1.107904 4.129048 4.133848 2.209060 2.452719 3.074119 3.093934 2.465976 0.000000 4.839151 2.657360 2.107361 2.611885 3.448134 1.103393 4.039663 4.600700 2.172117 2.917394 2.329086 3.750958 3.691601 1.803265 0.000000 2.130071 2.524634 2.726272 2.157673 3.273191 4.152880 1.107517 2.652421 5.149360 3.091801 2.473892 4.049664 3.956143 4.673866 4.231822 0.000000 2.067361 3.908532 3.474359 2.178698 3.877268 4.676516 1.101978 3.333951 5.982958 2.523643 2.570795 4.904531 4.088829 4.811177 4.722714 1.816156 0.000000 2.067766 3.907831 3.472601 3.875936 2.178548 4.707744 3.334131 1.101929 5.174952 4.094475 4.902634 2.561740 2.528889 4.823972 5.537087 3.639951 4.121676 0.000000 2.130365 2.514662 2.714210 3.259796 2.154967 4.162162 2.648371 1.107759 4.596592 3.948448 4.033560 2.470439 3.090344 4.670625 4.764500 2.413416 3.639257 1.816756 0.000000 6.327735 3.814104 3.483675 4.650078 4.149971 2.167246 5.942452 5.570682 1.104116 4.836635 4.671581 3.796112 4.356348 2.632978 2.440588 6.061568 6.809125 6.250684 5.686757 0.000000 5.384750 2.410999 2.647100 4.067053 3.308865 2.142878 5.031144 4.458396 1.103919 4.607545 4.175314 2.825950 3.950466 3.086145 2.541458 4.894622 6.027928 5.199254 4.291181 1.799633 0.000000 5.374678 3.453628 2.958673 4.359157 2.939404 2.207781 5.393224 4.367603 1.104247 4.509419 4.783585 2.308330 3.147406 2.524474 3.106749 5.579980 6.364322 4.834436 4.582300 1.783658 1.802750 0.000000 3.0668442 1.1770817 1.0548055 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= 116 116 116 116 116 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3240 NPrTT= 16159 LenC2= 3174 LenP2D= 11545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.77D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 116 116 116 116 116 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -440.714003659759 -440.770377318295 -0.056373658536 -440.875064534151 -0.104687215855 -440.282649631265 0.592414902886 -440.919349936508 -0.636700305243 -440.966498180282 -0.047148243774 -440.968733679765 -0.002235499483 -440.968868526404 -0.000134846639 -440.968874013713 -0.000005487308 -440.968876059492 -0.000002045779 -440.968876407763 -0.000000348271 -440.968899175770 -0.000022768007 -440.968899316785 -0.000000141015 -440.968899310177 0.000000006608 -440.968899320572 -0.000000010395 -440.968899320899 -0.000000000327 -440.968899320953 -0.000000000054 -440.968899320958 -0.000000000006 -440.968899321 18 4.395004653440e+02 -2.074175087131e+03 6.718529340090e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24079664. IVT= 60354 IEndB= 60354 NGot= 402653184 MDV= 379564540 LenX= 379564540 LenY= 379550643 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.81954042e-01 2.76187520e-02 -1.31801275e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.028798366 0.006175937 -0.019774926 0.002850985 -0.003126351 0.046795057 0.001641399 0.000515974 -0.001876033 0.001129209 -0.006294045 -0.007227879 0.003928967 0.010277612 -0.004800812 -0.007652919 -0.001807610 -0.006178608 -0.002919926 -0.011876647 0.004466969 -0.006667207 0.007506182 0.003912130 -0.014012184 0.005182005 -0.004101366 0.005077713 -0.003720885 -0.008602203 -0.002462920 -0.003088450 0.002595440 -0.004572618 0.000435074 0.001855785 0.002854398 0.006244434 -0.007679758 -0.002779672 -0.000487511 -0.010075369 0.000615810 -0.004083309 0.001845278 -0.005818833 -0.002892219 0.008990270 0.003876052 -0.002313907 -0.004445594 0.002522911 0.004024827 -0.004171933 -0.006631043 -0.000488645 0.009126626 -0.006011076 -0.002202712 -0.002893650 0.005653860 -0.004528462 0.004928024 0.000578727 0.006548709 -0.002687449 0.046795057 0.008909807 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -440.980575161283 -440.980588014591 -0.000012853308 -440.980587960401 0.000000054189 -440.980588063800 -0.000000103399 -440.980588067347 -0.000000003547 -440.980588067652 -0.000000000304 -440.980588067699 -0.000000000047 -440.980588067707 -0.000000000008 -440.980588067710 -0.000000000003 -440.980588068 9 4.388393063479e+02 -2.055684989004e+03 6.631215762709e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24078038. IVT= 60354 IEndB= 60354 NGot= 402653184 MDV= 379564540 LenX= 379564540 LenY= 379550643 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= 6786 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 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 -18.763744 -18.682939 -14.121671 -9.943543 -9.943245 -9.941828 -9.940498 -9.939199 -9.890070 -0.952810 -0.924921 -0.746662 -0.714097 -0.703879 -0.627848 -0.600790 -0.555726 -0.510896 -0.469806 -0.445333 -0.432475 -0.423278 -0.416905 -0.395711 -0.383711 -0.363323 -0.346524 -0.339160 -0.330242 -0.326803 -0.316081 -0.308125 -0.264598 -0.208863 -0.149562 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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|22 H 1S|2S 1.13243 0.85935 0.95001 0.90229 1.16952 0.94190 1.28880 0.39526 0.15565 0.44994 1.13278 0.85904 0.96819 0.98777 1.28163 1.28831 0.70400 0.52442 0.52879 0.18203 1.15964 0.83065 0.84904 0.75926 0.98406 0.98272 0.95130 0.19087 0.17164 0.10573 1.17439 0.81405 0.74211 0.59493 0.84981 0.84596 0.91900 0.05597 0.15436 0.17494 1.17438 0.81407 0.74112 0.60062 0.90843 0.78430 0.92618 0.08254 0.11340 0.18087 1.17443 0.81409 0.74325 0.59371 0.76721 0.93679 0.89710 0.04397 0.14780 0.14984 1.17439 0.81415 0.74359 0.62362 0.88017 0.75731 0.95714 0.12307 0.07160 0.18129 1.17439 0.81415 0.74382 0.62413 0.81123 0.83568 0.94780 0.08185 0.11689 0.17364 1.17420 0.81437 0.72299 0.69572 0.88275 0.89280 0.94724 0.17075 0.17121 0.23288 0.51161 0.27864 0.50970 0.24642 0.51086 0.24123 0.51193 0.27934 0.51381 0.28627 0.51296 0.25185 0.50604 0.25430 0.51462 0.26795 0.51457 0.26759 0.50565 0.25689 0.50797 0.27590 0.49866 0.22411 0.51241 0.27729 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 O O N C C C C C C H H H H H H H H H H H H H -0.245143 -0.456965 0.015101 -0.325526 -0.325902 -0.268174 -0.326321 -0.323583 -0.704906 0.209742 0.243880 0.247910 0.208725 0.199915 0.235186 0.239665 0.217430 0.217838 0.237459 0.216137 0.277232 0.210302 0.00000 -5.58416688e-01 -4.34194485e-02 -1.36047931e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4194 -0.1104 -3.4580 3.7396 -59.0597 -49.1457 -60.5362 -1.8195 5.1408 1.8012 -2.8125 7.1015 -4.2890 -1.8195 5.1408 1.8012 -20.0757 -2.0166 -5.0986 9.3255 -9.3686 4.4370 6.9256 0.6403 0.0697 -0.0946 -1085.4418 -342.0605 -208.8678 -3.1277 0.1740 14.9943 -5.4658 -5.0486 -0.9507 -217.4147 -214.5816 -98.3736 2.9844 -4.9476 0.7637 0 -440.9805881 3.62E-9 4.641E-5 -2.0910431,5.2797764,-3.1887334,-1.3527644,3.8220506,1.3391166 C01 [X(C6H13N1O2)] -0.5584167 -0.0434194 -1.3604793 @ -0.000060406 -0.000037259 0.000090507 -0.000011658 0.000011567 0.000010213 0.000068901 -0.000035093 0.000096458 -0.000068339 0.000005857 -0.000022035 0.000004858 0.000043687 -0.000044948 -0.000111524 -0.000009702 -0.000077199 0.000041735 0.000148412 -0.000048906 0.000053724 -0.000143200 -0.000022200 0.000044794 0.000099669 -0.000038605 0.000018568 -0.000005796 -0.000029037 -0.000001376 -0.000014897 0.000006253 -0.000020173 -0.000006224 0.000038933 0.000003665 0.000023893 -0.000022801 0.000022887 0.000023181 -0.000017898 0.000013514 -0.000007645 0.000002184 -0.000009806 -0.000040680 0.000018917 0.000027027 -0.000063068 -0.000013614 0.000016395 0.000033962 0.000000417 -0.000003035 0.000012137 0.000048597 -0.000042582 -0.000019323 0.000019977 0.000001153 -0.000032084 0.000026038 0.000011679 0.000012606 -0.000021251 118.0697 AuxInfo=1/0/N:9,6,4,5,7,8,3,2,1/E:(3,4)(5,6)/CRV:7.4,8.1/rA:22OO1N4CCCCCCHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s4;s1s5;s6;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000075986 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 118.0697 0 1 AuxInfo=1/0/N:9,6,4,5,7,8,3,2,1/E:(3,4)(5,6)/CRV:7.4,8.1/rA:22OO1N4CCCCCCHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s4;s1s5;s6;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31648.inp" -scrdir="/scratch/" chk=000075986-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000075986 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 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 (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| 0.000405 0.000102 0.011058 0.004039 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.978709e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 512.7434860267 116 268 116 36 36 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 22 22 22 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 0 118.0697 AuxInfo=1/0/N:9,6,4,5,7,8,3,2,1/E:(3,4)(5,6)/CRV:7.4,8.1/rA:22OO1N4CCCCCCHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s4;s1s5;s6;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.484834 0.000000 2.933756 1.425356 0.000000 2.475136 2.428938 1.545002 0.000000 2.475831 2.437226 1.547268 2.494551 0.000000 4.333869 2.441610 1.545847 2.507277 2.543163 0.000000 1.473879 2.892736 2.503911 1.531874 2.890093 3.860472 0.000000 1.473869 2.892300 2.500241 2.885180 1.531313 3.879552 2.402312 0.000000 5.328600 2.894815 2.544484 3.881907 3.103055 1.529640 5.046282 4.493068 0.000000 2.750362 3.375737 2.175040 1.106760 2.738163 2.702339 2.191309 3.292385 4.163533 0.000000 3.433558 2.614620 2.128609 1.102417 3.431436 2.698228 2.182771 3.861437 4.076961 1.817188 0.000000 3.430877 2.631973 2.135205 3.433124 1.100800 2.760642 3.866581 2.178127 2.725846 3.735438 4.236040 0.000000 2.748204 3.381693 2.176745 2.737039 1.106378 2.737501 3.292657 2.191658 3.444787 2.513465 3.733749 1.816022 0.000000 4.439724 3.381030 2.168767 2.728350 2.738549 1.107904 4.129048 4.133848 2.209061 2.452718 3.074119 3.093934 2.465977 0.000000 4.839151 2.657360 2.107361 2.611885 3.448135 1.103394 4.039663 4.600700 2.172116 2.917394 2.329087 3.750958 3.691602 1.803265 0.000000 2.130071 2.524634 2.726272 2.157673 3.273191 4.152880 1.107516 2.652422 5.149361 3.091801 2.473891 4.049665 3.956142 4.673866 4.231822 0.000000 2.067361 3.908532 3.474359 2.178698 3.877268 4.676516 1.101978 3.333951 5.982959 2.523643 2.570795 4.904532 4.088829 4.811177 4.722714 1.816155 0.000000 2.067766 3.907830 3.472601 3.875936 2.178547 4.707743 3.334131 1.101928 5.174952 4.094475 4.902634 2.561741 2.528888 4.823972 5.537087 3.639950 4.121676 0.000000 2.130365 2.514662 2.714210 3.259796 2.154967 4.162162 2.648371 1.107760 4.596593 3.948448 4.033559 2.470439 3.090344 4.670625 4.764500 2.413416 3.639257 1.816756 0.000000 6.327735 3.814105 3.483675 4.650079 4.149972 2.167247 5.942453 5.570683 1.104116 4.836635 4.671582 3.796112 4.356348 2.632978 2.440588 6.061569 6.809125 6.250684 5.686757 0.000000 5.384750 2.410999 2.647100 4.067053 3.308866 2.142879 5.031144 4.458396 1.103919 4.607544 4.175314 2.825950 3.950466 3.086146 2.541458 4.894622 6.027929 5.199254 4.291181 1.799634 0.000000 5.374678 3.453628 2.958673 4.359157 2.939404 2.207781 5.393225 4.367603 1.104247 4.509419 4.783585 2.308330 3.147406 2.524474 3.106749 5.579981 6.364322 4.834436 4.582300 1.783658 1.802750 0.000000 C6H13NO2 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 0 118.0697 AuxInfo=1/0/N:9,6,4,5,7,8,3,2,1/E:(3,4)(5,6)/CRV:7.4,8.1/rA:22OO1N4CCCCCCHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s4;s1s5;s6;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.0668430 1.1770816 1.0548054 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= 3240 NPrTT= 16159 LenC2= 3174 LenP2D= 11545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.77D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 116 116 116 116 116 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -440.728982966931 -440.763508201044 -0.034525234112 -440.856155160712 -0.092646959668 -440.367453646480 0.488701514231 -440.951201882770 -0.583748236289 -440.980057225362 -0.028855342592 -440.980458895402 -0.000401670040 -440.980501424529 -0.000042529127 -440.980505485694 -0.000004061165 -440.980587185984 -0.000081700291 -440.980587060524 0.000000125460 -440.980587307840 -0.000000247315 -440.980587321069 -0.000000013229 -440.980587324926 -0.000000003857 -440.980587325096 -0.000000000170 -440.980587325097 0.000000000000 -440.980587325091 0.000000000006 -440.980587325 17 4.388393755364e+02 -2.055685066419e+03 6.631216175307e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24078234. IVT= 60550 IEndB= 60550 NGot= 402653184 MDV= 379564344 LenX= 379564344 LenY= 379550447 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= 6786 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24079558. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.17D-15 1.45D-09 XBig12= 8.27D+01 2.96D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.17D-15 1.45D-09 XBig12= 2.68D+01 1.15D+00. 66 vectors produced by pass 2 Test12= 4.17D-15 1.45D-09 XBig12= 3.74D-02 2.92D-02. 66 vectors produced by pass 3 Test12= 4.17D-15 1.45D-09 XBig12= 1.07D-05 3.79D-04. 30 vectors produced by pass 4 Test12= 4.17D-15 1.45D-09 XBig12= 4.70D-10 3.94D-06. 3 vectors produced by pass 5 Test12= 4.17D-15 1.45D-09 XBig12= 4.41D-14 3.51D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 297 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.086 -1.582 77.305 0.691 0.244 70.908 124.652 -1.186 122.813 -3.466 -1.491 137.208 (Enter /mnt/data/applications/G09/g09/l716.exe) PT554.200S Fri Jun 9 11:39:38 2017 -18.76374 -18.68293 -14.12166 -9.94354 -9.94324 -9.94183 -9.94050 -9.93919 -9.89007 -0.95281 -0.92492 -0.74666 -0.71410 -0.70388 -0.62785 -0.60079 -0.55573 -0.51089 -0.46980 -0.44533 -0.43247 -0.42328 -0.41691 -0.39571 -0.38371 -0.36333 -0.34652 -0.33916 -0.33024 -0.32680 -0.31608 -0.30813 -0.26460 -0.20886 -0.14956 -0.14900 0.03034 0.06393 0.06959 0.08025 0.08479 0.09035 0.09928 0.11584 0.12489 0.13644 0.14387 0.14907 0.15370 0.16023 0.16602 0.18286 0.19253 0.20069 0.20273 0.20619 0.21695 0.22132 0.24827 0.27104 0.28542 0.29986 0.31169 0.31704 0.32330 0.32759 0.34267 0.37199 0.38176 0.39244 0.40847 0.42211 0.45065 0.47360 0.48694 0.59038 0.61502 0.68765 0.72328 0.73939 0.77282 0.82760 0.83586 0.85515 0.90144 0.91081 0.92168 0.93776 0.98072 0.99074 1.00442 1.04204 1.05382 1.06505 1.10478 1.12292 1.13817 1.15227 1.17853 1.19536 1.19983 1.23872 1.30526 1.47031 1.51822 1.65111 1.72756 22.44604 22.53915 22.54325 22.59961 22.63445 22.64174 31.44573 41.52025 41.55548 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 O O N C C C C C C H H H H H H H H H H H H H -0.245115 -0.457005 0.015268 -0.325714 -0.325878 -0.268323 -0.326304 -0.323602 -0.704894 0.209790 0.243906 0.247899 0.208713 0.199955 0.235215 0.239664 0.217427 0.217845 0.237463 0.216144 0.277238 0.210309 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N C C C C C C -0.245115 -0.457005 0.015268 0.127982 0.130734 0.166847 0.130786 0.131706 -0.001203 0.00000 -5.86008512e-01 -1.14331838e-01 -1.34466246e+00 8.80862403e+01 -1.58217748e+00 7.73054544e+01 6.90757837e-01 2.44446426e-01 7.09075462e+01 -31.8158 -11.5262 -0.0006 0.0003 0.0004 8.1629 105.8094 145.7519 210.1346 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 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1.0874 1.1001 1.0545 1.0520 1.0488 1.0479 1.0638 1.0642 1.0590 1.0607 1.1003 1.1000 1.1005 1.1015 1.1032 1.1019 1.1016 0.0154 0.0367 0.0760 0.0444 0.0452 0.3128 0.1893 0.1889 0.2187 0.3329 0.4550 0.5369 0.4486 0.7688 0.6409 0.5242 1.4694 1.7641 1.1131 1.4151 1.0028 1.0644 1.2875 1.4324 2.5798 1.8192 1.9276 1.6967 1.3366 0.9926 1.0756 1.1302 1.1671 1.2413 1.2923 1.3226 1.3373 1.3991 1.3717 1.4679 1.3029 1.3096 1.3218 1.3477 1.3736 1.3503 1.3808 5.5178 5.5316 5.6366 5.6431 5.6221 5.6718 6.1143 6.1972 6.2069 6.2220 6.2412 6.2518 6.2889 0.3795 5.8386 7.8058 11.1826 2.8489 4.4892 15.3455 9.4406 2.7027 7.7763 3.7478 13.5614 7.7986 0.4888 0.1125 5.5918 15.0486 22.8713 1.9492 5.5093 2.4748 0.5800 21.7728 13.3595 46.3163 1.5016 11.2265 7.0079 6.7308 0.4352 7.9669 13.6296 4.9791 2.2820 1.2989 3.5454 10.2883 12.0171 12.5146 30.6685 1.7393 4.8980 14.4156 14.7277 9.1968 14.0871 12.2131 24.8329 19.3889 41.3860 39.0122 7.0281 59.4357 3.1001 9.5776 47.3365 3.4473 14.5773 29.4911 14.5011 8 8 7 6 6 6 6 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