Gaussian 09 GINC-KIMIK2031 CBGUSER 000222464 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 190.13389999999993 0 1 AuxInfo=1/0/N:13,10,15,9,8,7,12,6,5,14,4,11,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:30O1O1NC3C3C3C3C3C3CC3CCC3CHHHHHHHHHHHHHHH/rB:;;s3;s4;;s5s6;s4;s6s8;s5;s1s3;s11;s6;s2s12;s14;s7;s8;s3;s9;s10;s10;s10;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22501.inp" -scrdir="/scratch/" chk=000222464.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000222464 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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 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 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 3 4 4 5 5 6 6 6 7 8 8 9 10 10 10 11 12 12 12 13 13 13 14 15 15 15 11 14 4 11 18 5 8 7 10 7 9 13 16 9 17 19 20 21 22 12 14 23 24 25 26 27 15 28 29 30 1.2172 1.2133 1.4371 1.3943 1.0354 1.421 1.4031 1.3975 1.4951 1.4048 1.4002 1.4945 1.0888 1.3955 1.0959 1.0884 1.1013 1.0998 1.0986 1.5266 1.5127 1.1142 1.1145 1.0991 1.0976 1.0994 1.4947 1.1013 1.1023 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 4 11 3 3 5 4 4 7 7 7 9 5 5 6 4 4 9 6 6 8 5 5 5 20 20 21 1 1 3 11 11 11 14 14 23 6 6 6 25 25 26 2 2 12 14 14 14 28 28 29 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 11 18 18 5 8 8 7 10 10 9 13 13 6 16 16 9 17 17 8 19 19 20 21 22 21 22 22 3 12 12 14 23 24 23 24 24 25 26 27 26 27 27 12 15 15 28 29 30 29 30 30 125.3775 115.7709 118.164 118.6805 121.2957 120.0131 118.7191 121.7648 119.5152 119.2913 119.774 120.9344 121.3205 119.4026 119.2766 120.2197 120.1806 119.5977 120.4333 120.3081 119.2586 112.2733 111.2991 112.2337 107.7506 106.2432 106.7037 124.67 120.3623 114.9092 115.7316 108.5547 106.9077 108.9698 111.7171 104.3106 111.3118 112.674 111.1513 107.0481 107.3329 107.0376 121.4036 122.5377 116.0494 111.4178 111.3418 112.619 106.8181 106.9825 107.3505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 18 18 4 4 18 18 3 3 8 8 3 3 5 5 4 4 10 10 4 4 4 7 7 7 9 9 13 13 7 7 13 13 7 7 7 9 9 9 4 4 17 17 1 1 1 3 3 3 11 11 23 23 24 24 2 2 2 12 12 12 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 4 4 4 4 11 11 11 11 5 5 5 5 8 8 8 8 7 7 7 7 10 10 10 10 10 10 7 7 7 7 9 9 9 9 13 13 13 13 13 13 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 5 8 5 8 1 12 1 12 7 10 7 10 9 17 9 17 6 16 6 16 20 21 22 20 21 22 5 16 5 16 8 19 8 19 25 26 27 25 26 27 6 19 6 19 14 23 24 14 23 24 2 15 2 15 2 15 28 29 30 28 29 30 163.6184 -17.5708 -6.6599 172.151 4.8279 -177.9572 174.8952 -7.8898 178.1661 -1.4808 -0.6605 179.6927 -178.3621 2.1464 0.4331 -179.0584 0.4376 -179.7488 -179.9075 -0.0938 -47.6083 73.275 -167.2107 132.7476 -106.3691 13.1452 0.0174 -179.7964 179.8384 0.0245 -0.2576 179.6798 179.9235 -0.1391 57.9301 178.1975 -61.6625 -122.252 -1.9846 118.1554 0.0309 -179.9071 179.5253 -0.4127 -135.7823 101.3701 -10.6259 46.8723 -75.9754 172.0287 -46.3323 134.7472 76.296 -102.6244 -168.9797 12.0998 114.1726 -4.9672 -125.6073 -66.9204 173.9398 53.2997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 153 180 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 30 30 30 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= 7260 NPrTT= 36945 LenC2= 6573 LenP2D= 21796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.98D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00228 0.00683 0.00777 0.00838 0.00916 0.01501 0.01546 0.01557 0.01784 0.01942 0.02064 0.02076 0.02106 0.02113 0.02124 0.02607 0.03308 0.03954 0.04489 0.06269 0.07058 0.07186 0.07208 0.07225 0.07237 0.07454 0.10548 0.14762 0.15241 0.15629 0.15959 0.15996 0.16000 0.16000 0.16001 0.16003 0.16012 0.16021 0.16085 0.16134 0.16531 0.22201 0.22614 0.23121 0.23477 0.23660 0.24630 0.24961 0.24993 0.25062 0.25134 0.29240 0.30066 0.32060 0.32183 0.32828 0.32889 0.33126 0.33436 0.33526 0.33614 0.33721 0.33773 0.33838 0.33850 0.33926 0.33967 0.34681 0.34970 0.35366 0.37370 0.40266 0.41066 0.42105 0.43459 0.44617 0.45221 0.45802 0.48695 0.51810 0.70016 0.76295 0.97498 RFO step: Lambda=-7.19644263D-08. 1 2 3 0.00131219 0.00000147 0.00000000 0.00000127 0.00000040 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 2.39688 2.39598 2.69687 2.60851 1.95413 2.70570 2.67910 2.66745 2.87302 2.68211 2.67358 2.87092 2.07486 2.66643 2.06271 2.07218 2.09266 2.09368 2.08331 2.93526 2.88899 2.10032 2.08221 2.09096 2.08544 2.09153 2.86406 2.09300 2.07963 2.08990 2.24205 2.04764 1.99150 2.04786 2.13942 2.09591 2.06450 2.11552 2.10317 2.05373 2.10841 2.12104 2.14003 2.06536 2.07779 2.09178 2.07994 2.11146 2.12042 2.08663 2.07614 1.95979 1.95672 1.93001 1.86641 1.87442 1.87192 2.20184 2.07574 2.00484 2.06940 1.86121 1.86188 1.86600 1.93687 1.85673 1.94584 1.94302 1.94474 1.87990 1.86816 1.87857 2.12326 2.11831 2.04159 1.91166 1.92997 1.93417 1.90561 1.86072 1.92026 3.10861 -0.03671 0.03944 -3.10589 0.00576 3.10459 3.07687 -0.10749 3.13716 -0.00265 -0.00080 -3.14061 -3.13660 0.00811 0.00117 -3.13731 0.00046 3.14129 3.14028 -0.00208 -1.03165 1.07012 -3.12497 2.11177 -2.06964 0.01845 -0.00046 -3.14128 3.13786 -0.00297 0.00082 3.14128 -3.13747 0.00299 1.00314 3.10293 -1.08291 -2.14186 -0.04207 2.05528 -0.00119 3.14153 3.13723 -0.00324 -2.58807 1.59092 -0.38796 0.59298 -1.51122 2.79309 -0.67934 2.47110 1.42241 -1.71034 -2.84294 0.30750 1.95774 -0.14312 -2.27732 -1.19266 2.98965 0.85546 -0.00009 0.00002 0.00001 0.00003 -0.00004 0.00002 0.00000 0.00001 0.00000 0.00003 0.00001 0.00001 0.00001 0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00006 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00006 -0.00008 -0.00004 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00008 -0.00001 0.00006 0.00003 -0.00011 0.00005 0.00002 0.00003 -0.00002 0.00006 0.00003 0.00002 0.00002 0.00005 -0.00001 0.00002 0.00006 0.00003 0.00006 0.00035 -0.00028 0.00004 0.00008 0.00005 0.00005 0.00005 0.00002 0.00007 0.00009 -0.00001 0.00000 -0.00003 0.00003 -0.00003 -0.00002 0.00005 -0.00004 -0.00002 0.00005 0.00001 -0.00004 0.00003 0.00000 0.00002 -0.00002 -0.00003 -0.00002 0.00005 0.00000 -0.00005 0.00005 0.00022 -0.00011 0.00003 0.00006 -0.00027 0.00005 0.00009 0.00001 -0.00011 0.00039 -0.00014 -0.00018 0.00021 0.00007 -0.00046 0.00004 0.00003 0.00005 -0.00004 -0.00004 -0.00005 0.00018 -0.00012 -0.00006 0.00000 -0.00007 0.00037 -0.00038 0.00006 0.00001 0.00155 0.00184 0.00148 0.00177 0.00031 -0.00009 0.00038 -0.00002 0.00023 0.00042 -0.00005 0.00014 -0.00029 -0.00066 0.00000 -0.00036 0.00006 0.00008 -0.00013 -0.00012 0.00169 0.00185 0.00186 0.00188 0.00204 0.00206 -0.00001 -0.00003 -0.00009 -0.00011 -0.00004 -0.00008 0.00004 0.00001 -0.00038 -0.00038 -0.00039 -0.00046 -0.00047 -0.00047 0.00005 0.00008 0.00042 0.00045 -0.00217 -0.00260 -0.00193 -0.00181 -0.00223 -0.00156 0.00192 0.00164 0.00216 0.00188 0.00178 0.00150 -0.00288 -0.00236 -0.00258 -0.00259 -0.00208 -0.00230 -0.00005 0.00004 -0.00001 0.00003 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00006 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00006 -0.00001 -0.00002 -0.00003 -0.00005 0.00005 -0.00001 0.00005 -0.00004 -0.00001 -0.00001 0.00004 -0.00003 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00004 -0.00006 -0.00001 0.00002 -0.00002 0.00008 -0.00010 -0.00004 0.00001 0.00001 0.00005 0.00002 0.00007 -0.00009 -0.00013 -0.00002 0.00008 0.00000 -0.00006 0.00017 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00003 0.00002 0.00002 -0.00004 -0.00017 0.00004 -0.00003 0.00001 0.00006 0.00009 0.00022 -0.00029 0.00035 -0.00016 0.00001 -0.00003 -0.00012 -0.00016 -0.00044 -0.00029 0.00006 0.00020 0.00048 0.00031 -0.00005 -0.00022 0.00003 -0.00003 -0.00012 -0.00017 0.00082 0.00081 0.00078 0.00097 0.00096 0.00093 -0.00012 -0.00007 0.00000 0.00005 0.00014 0.00016 0.00001 0.00003 -0.00037 -0.00037 -0.00037 -0.00025 -0.00024 -0.00024 -0.00006 -0.00007 0.00012 0.00010 0.00048 0.00058 0.00037 0.00052 0.00062 0.00041 -0.00003 -0.00011 -0.00015 -0.00023 0.00002 -0.00006 -0.00075 -0.00068 -0.00080 -0.00068 -0.00060 -0.00073 -0.00013 0.00003 0.00006 0.00006 -0.00008 0.00005 0.00000 0.00002 -0.00002 0.00006 0.00002 0.00001 0.00003 0.00005 -0.00001 0.00002 0.00004 0.00003 0.00006 0.00034 -0.00023 0.00001 0.00006 0.00003 0.00004 0.00004 0.00008 0.00007 0.00007 -0.00004 -0.00004 0.00002 0.00002 0.00001 -0.00006 0.00004 -0.00005 0.00003 0.00002 0.00000 -0.00004 0.00004 0.00003 0.00000 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 -0.00003 0.00003 0.00030 -0.00021 -0.00002 0.00007 -0.00026 0.00010 0.00011 0.00007 -0.00020 0.00026 -0.00017 -0.00009 0.00021 0.00001 -0.00029 0.00002 0.00001 0.00003 -0.00002 -0.00002 -0.00002 0.00020 -0.00010 -0.00010 -0.00017 -0.00003 0.00034 -0.00037 0.00012 0.00010 0.00177 0.00154 0.00184 0.00161 0.00032 -0.00012 0.00026 -0.00019 -0.00021 0.00013 0.00001 0.00035 0.00019 -0.00035 -0.00005 -0.00058 0.00008 0.00005 -0.00025 -0.00028 0.00250 0.00266 0.00264 0.00285 0.00301 0.00299 -0.00013 -0.00010 -0.00009 -0.00006 0.00009 0.00008 0.00005 0.00004 -0.00075 -0.00075 -0.00076 -0.00071 -0.00071 -0.00071 -0.00001 0.00001 0.00054 0.00055 -0.00170 -0.00201 -0.00156 -0.00129 -0.00160 -0.00116 0.00189 0.00153 0.00201 0.00165 0.00180 0.00144 -0.00363 -0.00304 -0.00338 -0.00327 -0.00268 -0.00302 2.39675 2.39601 2.69693 2.60857 1.95405 2.70575 2.67911 2.66747 2.87301 2.68217 2.67360 2.87093 2.07488 2.66649 2.06270 2.07220 2.09269 2.09371 2.08337 2.93560 2.88877 2.10033 2.08228 2.09099 2.08548 2.09157 2.86414 2.09307 2.07970 2.08986 2.24201 2.04766 1.99152 2.04787 2.13936 2.09595 2.06445 2.11554 2.10319 2.05372 2.10837 2.12108 2.14006 2.06536 2.07777 2.09177 2.07996 2.11144 2.12041 2.08660 2.07617 1.96009 1.95652 1.92999 1.86648 1.87417 1.87202 2.20195 2.07582 2.00464 2.06965 1.86104 1.86178 1.86621 1.93688 1.85644 1.94586 1.94303 1.94478 1.87989 1.86814 1.87854 2.12346 2.11821 2.04149 1.91149 1.92994 1.93451 1.90524 1.86084 1.92037 3.11038 -0.03517 0.04127 -3.10428 0.00609 3.10447 3.07713 -0.10768 3.13695 -0.00252 -0.00080 -3.14026 -3.13641 0.00777 0.00112 -3.13789 0.00054 3.14134 3.14003 -0.00236 -1.02915 1.07278 -3.12233 2.11462 -2.06664 0.02143 -0.00059 -3.14139 3.13777 -0.00303 0.00091 3.14136 -3.13742 0.00302 1.00239 3.10218 -1.08366 -2.14257 -0.04277 2.05457 -0.00119 3.14154 3.13777 -0.00269 -2.58976 1.58891 -0.38952 0.59169 -1.51282 2.79193 -0.67745 2.47263 1.42443 -1.70868 -2.84114 0.30893 1.95411 -0.14616 -2.28070 -1.19593 2.98697 0.85244 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000016 0.005685 0.001312 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.846159e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 3 4 4 5 5 6 6 6 7 8 8 9 10 10 10 11 12 12 12 13 13 13 14 15 15 15 11 14 4 11 18 5 8 7 10 7 9 13 16 9 17 19 20 21 22 12 14 23 24 25 26 27 15 28 29 30 1.2684 1.2679 1.4271 1.3804 1.0341 1.4318 1.4177 1.4116 1.5203 1.4193 1.4148 1.5192 1.098 1.411 1.0915 1.0965 1.1074 1.1079 1.1024 1.5533 1.5288 1.1114 1.1019 1.1065 1.1036 1.1068 1.5156 1.1076 1.1005 1.1059 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 4 11 3 3 5 4 4 7 7 7 9 5 5 6 4 4 9 6 6 8 5 5 5 20 20 21 1 1 3 11 11 11 14 14 23 6 6 6 25 25 26 2 2 12 14 14 14 28 28 29 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 11 18 18 5 8 8 7 10 10 9 13 13 6 16 16 9 17 17 8 19 19 20 21 22 21 22 22 3 12 12 14 23 24 23 24 24 25 26 27 26 27 27 12 15 15 28 29 30 29 30 30 128.4598 117.3213 114.1044 117.3337 122.5795 120.0865 118.2873 121.2101 120.5026 117.6699 120.803 121.5269 122.6147 118.3364 119.0488 119.8504 119.1715 120.9778 121.4911 119.5549 118.9539 112.288 112.1121 110.5813 106.9372 107.3966 107.2529 126.156 118.9314 114.8687 118.5677 106.6395 106.6777 106.9137 110.9743 106.3829 111.4884 111.327 111.4256 107.7105 107.0377 107.634 121.6537 121.37 116.9743 109.5299 110.5794 110.82 109.1833 106.6114 110.023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 11 11 18 18 4 4 18 18 3 3 8 8 3 3 5 5 4 4 10 10 4 4 4 7 7 7 9 9 13 13 7 7 13 13 7 7 7 9 9 9 4 4 17 17 1 1 1 3 3 3 11 11 23 23 24 24 2 2 2 12 12 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 4 4 4 4 11 11 11 11 5 5 5 5 8 8 8 8 7 7 7 7 10 10 10 10 10 10 7 7 7 7 9 9 9 9 13 13 13 13 13 13 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 5 8 5 8 1 12 1 12 7 10 7 10 9 17 9 17 6 16 6 16 20 21 22 20 21 22 5 16 5 16 8 19 8 19 25 26 27 25 26 27 6 19 6 19 14 23 24 14 23 24 2 15 2 15 2 15 28 29 30 28 29 178.1102 -2.1035 2.2595 -177.9542 0.3303 177.8797 176.2919 -6.1587 179.7459 -0.1517 -0.046 -179.9436 -179.7137 0.4648 0.0669 -179.7545 0.0262 179.9827 179.9246 -0.1189 -59.1094 61.3135 -179.0477 120.9952 -118.5819 1.0569 -0.0262 -179.9824 179.7861 -0.1701 0.0468 179.9821 -179.7641 0.1712 57.4754 177.7848 -62.0459 -122.7196 -2.4102 117.7591 -0.068 179.9963 179.7501 -0.1856 -148.2854 91.1528 -22.2284 33.9752 -86.5865 160.0323 -38.9231 141.5835 81.4983 -97.9951 -162.8882 17.6184 112.1705 -8.2004 -130.4809 -68.3346 171.2945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:13,10,15,9,8,7,12,6,5,14,4,11,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:30O1O1NC3C3C3C3C3C3CC3CCC3CHHHHHHHHHHHHHHH/rB:;;s3;s4;;s5s6;s4;s6s8;s5;s1s3;s11;s6;s2s12;s14;s7;s8;s3;s9;s10;s10;s10;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.131185 0.000000 2.314393 2.773855 0.000000 2.925147 4.002782 1.437108 0.000000 4.311054 4.383688 2.458609 1.421023 0.000000 5.200434 6.649130 4.247647 2.810967 2.442834 0.000000 5.254961 5.765590 3.731155 2.425053 1.397519 1.404764 0.000000 2.815124 5.187983 2.475632 1.403082 2.445925 2.426419 2.794428 0.000000 4.136424 6.395070 3.749193 2.426352 2.816393 1.400171 2.420426 1.395532 0.000000 5.105657 3.792818 2.897987 2.547823 1.495072 3.802596 2.499399 3.827278 4.311232 0.000000 1.217153 2.979972 1.394329 2.515886 3.758962 5.195518 4.928475 2.995164 4.385276 4.255454 0.000000 2.385475 2.381812 2.463291 3.842666 4.890380 6.620447 6.185877 4.501476 5.889984 4.995794 1.526624 0.000000 6.586231 8.098408 5.741991 4.305452 3.802889 1.494540 2.508411 3.800500 2.519042 5.005008 6.666917 8.108082 0.000000 3.583799 1.213266 2.962525 4.331285 5.036771 7.093028 6.404645 5.288970 6.605259 4.734951 2.573749 1.512730 8.573527 0.000000 4.561522 2.378401 4.387405 5.716415 6.422009 8.431931 7.765994 6.585798 7.901846 6.066554 3.783423 2.551128 9.896935 1.494673 0.000000 6.288438 6.326459 4.607580 3.413926 2.152385 2.157533 1.088845 3.883247 3.404287 2.691809 5.876488 7.041263 2.701836 7.100651 8.440522 0.000000 2.117111 5.362697 2.715389 2.171577 3.441511 3.415827 3.890301 1.095924 2.158546 4.716198 2.694574 4.186121 4.676215 5.213271 6.406969 4.979098 0.000000 3.207528 2.047299 1.035388 2.105033 2.591430 4.778406 3.979850 3.371300 4.526860 2.450318 2.092606 2.574353 6.246632 2.597047 4.070398 4.676461 3.731863 0.000000 4.551424 7.311309 4.621675 3.407419 3.904788 2.164096 3.411560 2.148710 1.088429 5.399649 5.038253 6.558895 2.739195 7.405831 8.646540 4.308718 2.468801 5.479666 0.000000 4.879644 2.968499 2.750195 2.813645 2.167057 4.517561 3.311368 4.158500 4.845289 1.101265 3.942391 4.480069 5.779674 3.963733 5.181785 3.575262 4.906121 2.144948 5.913157 0.000000 5.352479 3.765839 3.052947 2.963235 2.153939 4.389499 3.147021 4.253943 4.825413 1.099839 4.398991 4.959176 5.584584 4.737781 6.120168 3.315885 5.063168 2.427318 5.894542 1.777910 0.000000 6.120826 4.661312 3.971312 3.458279 2.164543 4.018986 2.619295 4.603732 4.822246 1.098629 5.316031 6.052884 4.970852 5.677960 6.931037 2.354682 5.577477 3.528552 5.890295 1.759720 1.763866 0.000000 2.981286 2.819783 2.856699 4.220472 5.226616 6.970658 6.519972 4.881956 6.254061 5.276296 2.157431 1.114186 8.450301 2.150709 3.152681 7.354922 4.566719 2.849494 6.916734 4.905966 5.008406 6.353072 0.000000 2.473813 3.284674 3.369156 4.637344 5.796175 7.318437 7.028115 5.059377 6.443198 6.017575 2.135965 1.114500 8.780052 2.185895 2.611599 7.935117 4.536187 3.635368 6.979821 5.469610 6.045881 7.064691 1.759942 0.000000 7.265079 8.517677 6.214587 4.811175 4.144431 2.153037 2.815240 4.453304 3.261130 5.185779 7.243551 8.630188 1.099064 9.075774 10.457893 2.733382 5.361342 6.615612 3.524335 6.094585 5.607521 5.050030 8.859403 9.377204 0.000000 6.750916 8.766164 6.258730 4.841997 4.609666 2.168660 3.438085 4.036901 2.644402 5.924858 7.016288 8.510435 1.097600 9.121108 10.418854 3.774247 4.718698 6.889640 2.403319 6.654070 6.480416 5.990468 8.852036 9.081326 1.766352 0.000000 7.114865 8.376900 6.223986 4.810110 4.157940 2.151273 2.837793 4.435030 3.236208 5.209998 7.166806 8.582349 1.099363 8.904500 10.161112 2.776136 5.332149 6.666439 3.483442 5.894069 5.932547 5.003949 9.025588 9.249717 1.771012 1.766473 0.000000 4.427804 3.074957 4.653777 5.871477 6.657667 8.478276 7.928992 6.586965 7.871099 6.464126 3.889151 2.892246 9.910434 2.156149 1.101263 8.647601 6.327927 4.530789 8.537403 5.552889 6.678969 7.309180 3.721534 2.650821 10.569796 10.366152 10.118746 0.000000 5.504352 2.549949 5.008813 6.280231 6.782180 8.923438 8.123631 7.278588 8.539080 6.205372 4.639789 3.497244 10.362839 2.156005 1.102311 8.683860 7.224707 4.514714 9.351486 5.236960 6.259321 6.952328 4.023743 3.697281 10.890683 10.967415 10.549777 1.769275 0.000000 4.950827 3.143986 5.002716 6.397397 7.195771 9.173373 8.556317 7.195682 8.557560 6.875257 4.249692 2.809202 10.656876 2.168660 1.098315 9.268453 6.907254 4.721041 9.254343 6.064214 6.804067 7.786615 3.112649 2.636952 11.189784 11.135421 10.996847 1.767947 1.772985 0.000000 1.3866456 0.2982351 0.2524372 -9.93660 -9.92367 -9.91210 -9.90646 -9.89731 -9.88868 -9.88809 -9.88580 -9.88372 -9.87929 -1.00738 -0.97981 -0.85480 -0.77397 -0.73058 -0.70693 -0.68878 -0.67137 -0.62159 -0.61433 -0.56011 -0.53149 -0.50777 -0.50498 -0.47556 -0.45394 -0.44206 -0.42287 -0.41213 -0.40468 -0.39713 -0.38579 -0.37790 -0.37047 -0.36442 -0.36189 -0.35974 -0.35485 -0.34632 -0.34336 -0.33441 -0.32414 -0.30569 -0.29782 -0.29062 -0.25831 -0.23027 -0.21295 -0.20756 -0.18226 -0.07807 -0.03948 -0.02238 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0.51124 0.26028 0.50305 0.24301 0.50547 0.23625 0.50656 0.24318 2.2168 1.8282 -0.3827 2.8988 -64.9017 -94.8090 -88.9089 -0.3709 -3.6358 -0.7945 17.9715 -11.9358 -6.0357 -0.3709 -3.6358 -0.7945 81.0896 -31.9427 32.9547 -29.9407 -16.7752 13.7705 18.3615 -9.8281 14.3315 -5.3595 -3962.7148 -998.1367 -237.5869 -140.4252 103.2361 -158.1329 -66.6759 128.0479 -69.3165 -927.7233 -782.6697 -204.2109 -14.1468 52.6307 -55.7232 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:13,10,15,9,8,7,12,6,5,14,4,11,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:30O1O1NC3C3C3C3C3C3CC3CCC3CHHHHHHHHHHHHHHH/rB:;;s3;s4;;s5s6;s4;s6s8;s5;s1s3;s11;s6;s2s12;s14;s7;s8;s3;s9;s10;s10;s10;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.295022 0.000000 2.362222 2.765026 0.000000 3.017760 3.976746 1.427122 0.000000 4.424671 4.289212 2.441967 1.431794 0.000000 5.376600 6.634710 4.282180 2.855807 2.483260 0.000000 5.394132 5.685753 3.728207 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0.000000 2.201994 5.418175 2.729663 2.170247 3.452607 3.455958 3.902973 1.091539 2.183553 4.740482 2.751749 4.289894 4.742954 5.312577 6.577062 5.000912 0.000000 3.221281 1.903666 1.034079 2.112033 2.583793 4.823215 3.988643 3.401157 4.559375 2.417511 2.034854 2.502661 6.315494 2.462142 3.944409 4.675562 3.750750 0.000000 4.704904 7.351381 4.656587 3.435343 3.934352 2.175904 3.424179 2.165977 1.096550 5.454618 5.129175 6.679775 2.771159 7.520800 8.849058 4.334463 2.503798 5.522792 0.000000 5.150178 2.967998 2.864219 2.907847 2.194261 4.539529 3.297139 4.246492 4.891742 1.107386 4.104717 4.598165 5.799886 4.045034 5.265410 3.511578 4.999606 2.221343 5.967954 0.000000 5.198312 3.330725 2.889108 2.919783 2.192494 4.526428 3.281788 4.252970 4.887568 1.107927 4.147279 4.618612 5.782355 4.347453 5.734132 3.488825 5.012518 2.280277 5.963679 1.780072 0.000000 6.258152 4.529216 3.962033 3.480464 2.169151 4.049678 2.630891 4.637896 4.847931 1.102442 5.330199 6.006703 5.023503 5.628448 6.923340 2.343369 5.601920 3.510381 5.924814 1.780926 1.779721 0.000000 2.930818 2.879953 2.925077 4.254691 5.207708 7.038469 6.519288 4.976529 6.345124 5.188421 2.153287 1.111442 8.540084 2.135693 3.131182 7.326127 4.695586 2.895813 7.038435 5.040596 4.666170 6.250693 0.000000 2.518499 3.323642 3.342127 4.640774 5.773885 7.406718 7.042079 5.137452 6.545452 5.926482 2.146881 1.101859 8.903174 2.181108 2.655090 7.930633 4.642054 3.515088 7.120311 5.549125 5.695737 7.018478 1.772071 0.000000 7.426158 8.497245 6.283980 4.888608 4.215107 2.182639 2.868143 4.524454 3.309894 5.281987 7.328448 8.711799 1.106486 9.141524 10.588669 2.786840 5.435902 6.714525 3.565207 6.122226 5.844291 5.065676 8.920613 9.474435 0.000000 6.932116 8.773254 6.302416 4.891038 4.660439 2.178397 3.472211 4.075561 2.666738 6.005487 7.112417 8.616758 1.103566 9.218845 10.603171 3.821951 4.765976 6.944885 2.415729 6.675151 6.649051 6.037492 8.943283 9.208710 1.784684 0.000000 7.384024 8.388312 6.282065 4.885023 4.233556 2.182085 2.897321 4.501282 3.281251 5.314974 7.307222 8.710929 1.106790 9.021545 10.363396 2.842536 5.401941 6.713948 3.519374 5.892069 6.141798 5.106882 9.132678 9.392522 1.779591 1.784058 0.000000 4.725259 3.097721 4.671658 5.961446 6.716770 8.675267 8.039268 6.763200 8.082045 6.417603 4.039146 2.923800 10.149547 2.155472 1.107570 8.730978 6.520459 4.363678 8.792201 5.632369 6.332420 7.367186 3.700762 2.670079 10.768562 10.618366 10.389584 0.000000 5.744904 2.567419 5.021016 6.327371 6.776332 9.032840 8.151536 7.401053 8.673051 6.090052 4.758836 3.525815 10.501556 2.163481 1.100491 8.672836 7.371069 4.366578 9.525434 5.280681 5.839797 6.917587 3.979553 3.731754 10.981312 11.119563 10.721389 1.799670 0.000000 5.068416 3.208059 5.000895 6.416615 7.169705 9.258404 8.562489 7.288052 8.664314 6.755885 4.305490 2.801510 10.772438 2.170622 1.105925 9.242379 7.026719 4.602395 9.400982 6.141985 6.375538 7.721644 3.031884 2.649837 11.258572 11.260288 11.147053 1.774859 1.807647 0.000000 1.3449674 0.2937926 0.2462963 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= 175 175 175 175 175 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7260 NPrTT= 36945 LenC2= 6558 LenP2D= 21684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.25D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 175 175 175 175 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -670.250057537715 -670.208116021111 0.041941516604 -670.488334575608 -0.280218554497 -670.476435576665 0.011898998943 -670.587630192849 -0.111194616184 -670.621432969022 -0.033802776173 -670.622467552253 -0.001034583231 -670.622745671739 -0.000278119485 -670.622770003902 -0.000024332163 -670.622770119519 -0.000000115617 -670.622769830623 0.000000288896 -670.622770512395 -0.000000681772 -670.622770582706 -0.000000070311 -670.622770615961 -0.000000033256 -670.622770621855 -0.000000005894 -670.622770622047 -0.000000000192 -670.622770622048 0.000000000000 -670.622770622053 -0.000000000005 -670.622770622 18 6.680590695094e+02 -3.467095849496e+03 1.176686576987e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.72165103e-01 7.19256073e-01 -1.50574547e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010363948 -0.070149442 0.006539241 -0.043464568 0.063978331 0.011573935 -0.007219471 0.005363844 0.003636123 0.012294083 0.002284772 -0.004208388 0.001546014 0.001208164 0.000731687 -0.008027208 -0.002100981 0.000858695 -0.000015330 -0.002973313 -0.000420605 0.006443655 -0.015595679 -0.004947435 -0.000868363 -0.001273166 0.000276007 0.006808549 0.008901464 0.002150115 0.002176981 0.064787377 -0.008002754 0.013052863 -0.013237297 -0.010280838 -0.010921429 -0.001610587 0.002281408 0.037348926 -0.050131301 -0.013775084 0.015599101 0.006775960 0.012046992 -0.002443334 0.004665203 0.001604699 -0.001367521 0.004362656 0.001165057 0.004249812 -0.008466617 0.000978423 -0.002794572 -0.004100284 -0.000223695 0.004104974 0.000640895 0.000893548 0.002946250 0.003344193 -0.004619980 -0.003471203 0.000298921 0.000577411 -0.001998370 0.002991834 0.002812876 -0.005076750 0.005971426 0.001853582 -0.003446236 0.003372066 -0.002031871 0.000021399 -0.004178291 -0.000868400 -0.002183975 0.001852024 0.004397756 -0.001406630 -0.004946793 0.000499925 -0.002394122 0.001677038 -0.000428750 0.000870423 -0.003712418 -0.005069681 0.070149442 0.015574738 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -670.636256048364 -670.636310741806 -0.000054693442 -670.636309642301 0.000001099505 -670.636389141543 -0.000079499242 -670.636389162648 -0.000000021104 -670.636389345717 -0.000000183069 -670.636389447448 -0.000000101731 -670.636389455528 -0.000000008080 -670.636389456157 -0.000000000629 -670.636389456439 -0.000000000282 -670.636389456446 -0.000000000007 -670.636389456 11 6.673066347730e+02 -3.445903847007e+03 1.166514570042e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.787211 -18.739669 -14.033094 -10.022711 -10.010806 -9.941724 -9.932057 -9.921491 -9.911903 -9.904585 -9.893867 -9.892850 -9.892181 -9.889521 -9.885795 -0.982532 -0.950954 -0.858576 -0.769673 -0.730969 -0.703963 -0.686992 -0.670372 -0.620447 -0.616840 -0.562401 -0.532424 -0.510097 -0.504568 -0.476878 -0.449171 -0.438657 -0.422675 -0.408545 -0.401015 -0.398442 -0.385545 -0.377115 -0.371092 -0.362485 -0.361221 -0.358893 -0.351857 -0.346031 -0.343246 -0.331489 -0.326885 -0.301360 -0.300626 -0.290141 -0.257161 -0.235078 -0.211772 -0.206708 -0.183963 -0.093255 -0.047742 -0.026163 0.004392 0.067090 0.084600 0.094203 0.099366 0.106435 0.109025 0.111191 0.119255 0.131832 0.139394 0.145362 0.148522 0.156655 0.160561 0.166795 0.174441 0.176925 0.178046 0.184596 0.188240 0.203078 0.208493 0.220622 0.232359 0.239618 0.243824 0.252872 0.259744 0.264002 0.270971 0.276435 0.281281 0.299238 0.304519 0.308874 0.315103 0.334206 0.341534 0.350498 0.358077 0.366291 0.370457 0.381734 0.385331 0.393828 0.395531 0.400448 0.409708 0.418924 0.425541 0.432853 0.444754 0.450664 0.467871 0.471248 0.490083 0.503674 0.524920 0.538566 0.549346 0.556335 0.588925 0.614852 0.639383 0.641739 0.652470 0.684806 0.714455 0.729907 0.733398 0.760248 0.781184 0.797896 0.826348 0.827240 0.865541 0.877366 0.902890 0.919135 0.922808 0.960233 0.965355 0.977944 1.013938 1.025160 1.032048 1.046083 1.064476 1.068646 1.084569 1.090541 1.100436 1.110600 1.126686 1.171320 1.191735 1.230031 1.269939 1.288867 1.316098 1.359558 1.391305 1.425062 1.459942 1.664288 1.710630 22.314031 22.372132 22.461668 22.557784 22.591709 22.598605 22.617983 22.644572 22.647132 22.680102 22.730861 22.804835 31.520991 41.502280 41.556150 29.116994 29.117386 22.043886 15.957917 15.958223 15.956115 15.953959 15.954669 15.955191 15.956319 15.954073 15.955668 15.954826 15.954081 15.956133 2.605621 2.485065 2.104840 1.543404 1.565175 1.524892 1.499084 1.498114 1.469747 1.565209 1.605275 1.507242 1.645065 1.577654 1.330180 1.264289 1.354600 1.436845 1.350041 1.324512 1.247262 1.262866 1.172112 1.286590 0.972013 1.688334 1.243681 1.781741 1.297259 1.512070 1.727595 1.237019 1.511971 1.293035 1.413751 1.600389 2.345291 1.156310 2.381144 1.520587 2.037573 1.840494 1.391011 1.828233 1.229309 1.300459 1.257048 1.155935 1.160011 1.586107 1.302169 1.413677 1.240921 1.219972 1.019754 1.118911 1.165540 1.119387 1.351708 1.614812 1.120871 1.234562 1.463497 0.947183 1.493712 1.343627 1.722640 1.299845 1.108448 1.333462 1.581469 1.577178 1.415851 1.329166 1.237308 1.319373 1.721526 1.625377 1.604705 1.573980 1.447158 1.815857 1.456068 2.424770 1.693005 2.025984 1.647848 2.180254 1.842568 2.200031 2.163803 1.650356 1.943731 2.157425 1.853433 2.270135 2.502722 1.584876 1.911001 2.711194 1.826201 2.897986 1.707462 2.313413 2.471022 2.297853 2.265804 2.879704 2.984723 2.278297 2.295219 2.479283 2.497744 2.422735 2.508102 2.305670 2.610172 2.541367 2.650783 2.723909 3.022727 3.135925 2.915504 2.929696 2.927093 2.914909 2.769035 2.798878 2.879068 2.655095 2.757733 2.730783 2.562443 2.749149 2.700267 2.792568 2.710844 2.769450 2.697183 2.699909 2.830953 2.694296 2.641872 2.738283 2.866797 3.094283 3.500475 3.338656 4.917335 5.034191 57.411525 57.413834 57.401740 57.415384 57.385138 57.404313 57.391232 57.395031 57.398523 57.388762 57.396061 57.383635 80.072166 105.845839 105.844700 6.673066347730D+02 PT2671.200S 2017-11-30T17:36:25.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.218133 -0.208562 -0.477680 0.305935 0.300434 0.498840 -0.552416 -0.329807 -0.481173 -0.856395 0.197859 -0.657016 -0.829345 0.273154 -0.798103 0.239964 0.297347 0.370848 0.237184 0.242941 0.235194 0.238939 0.266715 0.259112 0.226836 0.226362 0.228480 0.253935 0.258286 0.250266 0.00000 -9.94172 -9.93206 -9.92149 -9.91190 -9.90458 -9.89387 -9.89285 -9.89218 -9.88952 -9.88580 -0.98253 -0.95095 -0.85858 -0.76967 -0.73097 -0.70396 -0.68699 -0.67037 -0.62045 -0.61684 -0.56240 -0.53242 -0.51010 -0.50457 -0.47688 -0.44917 -0.43866 -0.42267 -0.40855 -0.40101 -0.39844 -0.38555 -0.37712 -0.37109 -0.36249 -0.36122 -0.35889 -0.35186 -0.34603 -0.34325 -0.33149 -0.32688 -0.30136 -0.30063 -0.29014 -0.25716 -0.23508 -0.21177 -0.20671 -0.18396 -0.09325 -0.04774 -0.02616 0.00439 0.06709 0.08460 0.09420 0.09937 0.10644 0.10902 0.11119 0.11926 0.13183 0.13939 0.14536 0.14852 0.15666 0.16056 0.16679 0.17444 0.17693 0.17805 0.18460 0.18824 0.20308 0.20849 0.22062 0.23236 0.23962 0.24382 0.25287 0.25974 0.26400 0.27097 0.27644 0.28128 0.29924 0.30452 0.30887 0.31510 0.33421 0.34153 0.35050 0.35808 0.36629 0.37046 0.38173 0.38533 0.39383 0.39553 0.40045 0.40971 0.41892 0.42554 0.43285 0.44475 0.45066 0.46787 0.47125 0.49008 0.50367 0.52492 0.53857 0.54935 0.55634 0.58893 0.61485 0.63938 0.64174 0.65247 0.68481 0.71445 0.72991 0.73340 0.76025 0.78118 0.79790 0.82635 0.82724 0.86554 0.87737 0.90289 0.91913 0.92281 0.96023 0.96536 0.97794 1.01394 1.02516 1.03205 1.04608 1.06448 1.06865 1.08457 1.09054 1.10044 1.11060 1.12669 1.17132 1.19173 1.23003 1.26994 1.28887 1.31610 1.35956 1.39130 1.42506 1.45994 1.66429 1.71063 22.31403 22.37213 22.46167 22.55778 22.59171 22.59860 22.61798 22.64457 22.64713 22.68010 22.73086 22.80483 31.52099 41.50228 41.55615 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13252 0.85919 0.97311 0.86264 1.29986 1.03508 1.04197 0.43346 0.22682 0.39158 1.13253 0.85917 0.97288 0.87897 1.20516 1.10346 1.06227 0.34941 0.30196 0.38627 1.15914 0.83108 0.82229 0.76031 0.97551 1.02349 1.12552 0.12679 0.17844 0.45551 1.17436 0.81400 0.75905 0.36467 0.79942 0.94935 0.82873 -0.06992 -0.11592 0.18809 1.17437 0.81394 0.75140 0.39777 0.91586 0.88227 0.78826 -0.06699 -0.12821 0.19580 1.17441 0.81406 0.75716 0.37888 0.89364 0.91126 0.77039 -0.11494 -0.24131 0.18604 1.17437 0.81398 0.74806 0.57230 0.91041 0.92185 0.78694 0.14113 0.20626 0.25962 1.17435 0.81404 0.75189 0.54273 0.92623 0.92724 0.77283 0.06417 0.13162 0.24011 1.17439 0.81403 0.75041 0.56468 0.91433 0.92268 0.77490 0.12658 0.15356 0.24778 1.17418 0.81428 0.72063 0.74436 0.93114 0.88026 0.92371 0.24410 0.17661 0.22753 1.17452 0.81418 0.78654 0.25786 0.87688 0.85010 0.75598 0.08525 0.05818 0.16161 1.17422 0.81410 0.72485 0.70224 0.89187 0.90536 0.90881 0.16552 0.15043 0.19249 1.17420 0.81432 0.72312 0.73155 0.87470 0.93301 0.92214 0.15581 0.25862 0.22829 1.17473 0.81392 0.80012 0.33796 0.88858 0.82099 0.70939 0.00563 0.04810 0.11940 1.17420 0.81429 0.72824 0.71931 0.86894 0.95001 0.92086 0.13948 0.25046 0.20330 0.51705 0.25211 0.50659 0.19093 0.47535 0.13959 0.51651 0.25374 0.50677 0.25075 0.50748 0.26087 0.51120 0.25492 0.49775 0.23219 0.50553 0.23107 0.50842 0.26478 0.51153 0.26376 0.50812 0.26365 0.50024 0.24870 0.50499 0.23391 0.50369 0.25063 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.256217 -0.252075 -0.458069 0.308168 0.275544 0.470396 -0.534908 -0.345200 -0.443349 -0.836813 0.178912 -0.629888 -0.815748 0.281171 -0.769093 0.230835 0.302486 0.385066 0.229749 0.242474 0.231650 0.233878 0.270055 0.263398 0.226804 0.224709 0.228237 0.251059 0.261094 0.245674 0.00000 9.57048224e-01 8.46509591e-01 4.88247531e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4326 2.1516 0.1241 3.2500 -62.2331 -96.2669 -90.5448 0.9973 -3.0615 -2.4912 20.7819 -13.2520 -7.5299 0.9973 -3.0615 -2.4912 87.1832 -24.6308 33.7967 -29.8681 -11.1447 12.6290 18.0930 -5.9900 18.8113 -8.7634 -3978.7039 -1031.7440 -241.0961 -141.4515 108.2737 -167.7062 -97.8710 138.4331 -93.1331 -939.3668 -803.1605 -218.8655 -27.5563 62.6615 -57.4702 0 -670.6363895 8.836E-9 3.221E-5 15.4508094,-9.85255,-5.5982594,0.741471,-2.2761873,-1.852118 C01 [X(C12H15N1O2)] 0.9570482 0.8465096 0.0488248 @ -0.000002857 0.000089957 -0.000004500 -0.000023924 0.000008514 0.000015510 0.000029972 0.000088938 -0.000017306 -0.000010684 -0.000016204 0.000012451 -0.000005769 0.000031534 -0.000009702 -0.000015414 -0.000022944 0.000001245 0.000006330 0.000009081 -0.000018481 0.000046913 -0.000003817 0.000021916 -0.000010466 -0.000001541 -0.000002666 0.000007816 -0.000022114 -0.000013898 -0.000051817 -0.000199047 0.000026508 0.000090706 0.000089114 -0.000008438 0.000009912 0.000006281 0.000002341 -0.000036700 -0.000015048 -0.000029932 0.000016277 -0.000023958 -0.000031756 -0.000005805 0.000007244 0.000002209 -0.000007389 0.000001157 -0.000012595 -0.000012085 -0.000039481 0.000016988 -0.000004533 -0.000007253 0.000004010 0.000008862 0.000016247 0.000009865 -0.000005772 -0.000002128 -0.000013895 -0.000004343 0.000008848 0.000021800 -0.000004810 -0.000008382 -0.000001954 -0.000005288 -0.000007216 -0.000007555 -0.000007470 0.000007819 -0.000003000 -0.000004603 -0.000011185 -0.000002742 -0.000005305 0.000001096 0.000013520 -0.000001886 0.000005552 0.000020511 0.000006469 0.000012322 0.000008994 0.000003664 -0.000003385 0.000000552 190.13389999999993 AuxInfo=1/0/N:13,10,15,9,8,7,12,6,5,14,4,11,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:30O1O1NC3C3C3C3C3C3CC3CCC3CHHHHHHHHHHHHHHH/rB:;;s3;s4;;s5s6;s4;s6s8;s5;s1s3;s11;s6;s2s12;s14;s7;s8;s3;s9;s10;s10;s10;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000222464 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:13,10,15,9,8,7,12,6,5,14,4,11,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:30O1O1NC3C3C3C3C3C3CC3CCC3CHHHHHHHHHHHHHHH/rB:;;s3;s4;;s5s6;s4;s6s8;s5;s1s3;s11;s6;s2s12;s14;s7;s8;s3;s9;s10;s10;s10;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11607.inp" -scrdir="/scratch/" chk=000222464-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000222464 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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 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 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000194 0.000046 0.157083 0.031551 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.826982e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 941.4462670592 180 420 180 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:13,10,15,9,8,7,12,6,5,14,4,11,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:30O1O1NC3C3C3C3C3C3CC3CCC3CHHHHHHHHHHHHHHH/rB:;;s3;s4;;s5s6;s4;s6s8;s5;s1s3;s11;s6;s2s12;s14;s7;s8;s3;s9;s10;s10;s10;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.295022 0.000000 2.362221 2.765025 0.000000 3.017760 3.976746 1.427123 0.000000 4.424671 4.289211 2.441968 1.431794 0.000000 5.376599 6.634710 4.282180 2.855807 2.483261 0.000000 5.394132 5.685752 3.728207 2.440908 1.411551 1.419315 0.000000 2.931143 5.215781 2.495101 1.417720 2.468837 2.465407 2.811479 0.000000 4.287028 6.407219 3.772353 2.447911 2.837845 1.414800 2.425096 1.411016 0.000000 5.198519 3.610586 2.875080 2.572433 1.520338 3.869019 2.546068 3.869436 4.358081 0.000000 1.268374 3.059487 1.380364 2.528352 3.767770 5.276101 4.960541 3.051465 4.458948 4.235389 0.000000 2.434660 2.445238 2.474146 3.862081 4.876603 6.699952 6.199506 4.583013 5.981551 4.918277 1.553271 0.000000 6.793087 8.100437 5.801137 4.374992 3.869082 1.519228 2.555562 3.862823 2.560771 5.098065 6.776236 8.215594 0.000000 3.737487 1.267896 2.964718 4.350347 5.011858 7.162684 6.406619 5.369171 6.690437 4.628320 2.649703 1.528791 8.668852 0.000000 4.798481 2.430066 4.419256 5.785954 6.444434 8.573279 7.825339 6.732522 8.064667 5.984648 3.915170 2.595417 10.070065 1.515593 0.000000 6.432438 6.210019 4.600197 3.432046 2.160848 2.175619 1.097966 3.909435 3.421383 2.726121 5.902779 7.034702 2.752134 7.074612 8.465792 0.000000 2.201994 5.418175 2.729663 2.170247 3.452607 3.455957 3.902973 1.091539 2.183552 4.740483 2.751749 4.289894 4.742954 5.312578 6.577062 5.000912 0.000000 3.221281 1.903665 1.034080 2.112033 2.583793 4.823215 3.988643 3.401157 4.559375 2.417511 2.034854 2.502660 6.315495 2.462142 3.944409 4.675563 3.750750 0.000000 4.704903 7.351380 4.656587 3.435343 3.934353 2.175903 3.424179 2.165977 1.096550 5.454618 5.129174 6.679775 2.771159 7.520799 8.849057 4.334463 2.503797 5.522792 0.000000 5.150178 2.967998 2.864220 2.907847 2.194261 4.539528 3.297138 4.246491 4.891742 1.107386 4.104717 4.598166 5.799886 4.045035 5.265411 3.511578 4.999606 2.221344 5.967954 0.000000 5.198311 3.330724 2.889108 2.919783 2.192494 4.526428 3.281788 4.252970 4.887568 1.107928 4.147279 4.618611 5.782355 4.347453 5.734132 3.488825 5.012518 2.280277 5.963679 1.780072 0.000000 6.258152 4.529216 3.962033 3.480464 2.169151 4.049678 2.630890 4.637896 4.847931 1.102442 5.330199 6.006703 5.023503 5.628448 6.923341 2.343369 5.601920 3.510382 5.924814 1.780927 1.779722 0.000000 2.930818 2.879953 2.925077 4.254691 5.207708 7.038469 6.519288 4.976528 6.345124 5.188421 2.153287 1.111442 8.540084 2.135692 3.131182 7.326127 4.695587 2.895813 7.038435 5.040596 4.666170 6.250693 0.000000 2.518498 3.323642 3.342127 4.640774 5.773884 7.406717 7.042078 5.137451 6.545451 5.926482 2.146880 1.101858 8.903173 2.181108 2.655091 7.930633 4.642054 3.515087 7.120310 5.549125 5.695737 7.018478 1.772071 0.000000 7.426157 8.497244 6.283980 4.888608 4.215107 2.182639 2.868143 4.524454 3.309894 5.281986 7.328447 8.711798 1.106486 9.141524 10.588668 2.786839 5.435902 6.714525 3.565207 6.122225 5.844291 5.065676 8.920612 9.474435 0.000000 6.932116 8.773253 6.302417 4.891038 4.660439 2.178397 3.472211 4.075562 2.666738 6.005487 7.112417 8.616758 1.103566 9.218845 10.603171 3.821950 4.765976 6.944886 2.415730 6.675151 6.649051 6.037492 8.943283 9.208710 1.784684 0.000000 7.384024 8.388312 6.282066 4.885022 4.233556 2.182085 2.897322 4.501282 3.281251 5.314973 7.307222 8.710929 1.106791 9.021545 10.363396 2.842535 5.401941 6.713948 3.519374 5.892068 6.141798 5.106882 9.132678 9.392522 1.779590 1.784058 0.000000 4.725259 3.097721 4.671657 5.961446 6.716770 8.675266 8.039267 6.763200 8.082045 6.417603 4.039145 2.923800 10.149547 2.155472 1.107570 8.730978 6.520459 4.363678 8.792200 5.632369 6.332420 7.367186 3.700762 2.670080 10.768561 10.618365 10.389583 0.000000 5.744904 2.567420 5.021016 6.327371 6.776332 9.032840 8.151536 7.401053 8.673051 6.090052 4.758837 3.525816 10.501556 2.163481 1.100491 8.672836 7.371070 4.366578 9.525434 5.280681 5.839797 6.917587 3.979552 3.731754 10.981312 11.119564 10.721389 1.799670 0.000000 5.068417 3.208060 5.000896 6.416616 7.169706 9.258404 8.562489 7.288052 8.664314 6.755885 4.305491 2.801511 10.772439 2.170622 1.105925 9.242380 7.026720 4.602395 9.400982 6.141985 6.375538 7.721645 3.031884 2.649838 11.258572 11.260288 11.147053 1.774859 1.807647 0.000000 C12H15NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:13,10,15,9,8,7,12,6,5,14,4,11,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:30O1O1NC3C3C3C3C3C3CC3CCC3CHHHHHHHHHHHHHHH/rB:;;s3;s4;;s5s6;s4;s6s8;s5;s1s3;s11;s6;s2s12;s14;s7;s8;s3;s9;s10;s10;s10;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3449673 0.2937926 0.2462963 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= 7260 NPrTT= 36945 LenC2= 6558 LenP2D= 21684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.25D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 175 175 175 175 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -670.270482813847 -670.057002752261 0.213480061586 -670.365518022294 -0.308515270033 -670.379061095348 -0.013543073054 -670.600273789571 -0.221212694223 -670.631180766741 -0.030906977170 -670.635441192709 -0.004260425968 -670.636161431253 -0.000720238543 -670.636287482762 -0.000126051509 -670.636297279802 -0.000009797041 -670.636298406899 -0.000001127097 -670.636379704513 -0.000081297614 -670.636379967150 -0.000000262636 -670.636379913635 0.000000053514 -670.636379984949 -0.000000071314 -670.636379989497 -0.000000004547 -670.636379989615 -0.000000000118 -670.636379989643 -0.000000000028 -670.636379989650 -0.000000000007 -670.636379990 19 6.673066909157e+02 -3.445904057039e+03 1.166514719075e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773245. IVT= 118270 IEndB= 118270 NGot= 939524096 MDV= 806715632 LenX= 806715632 LenY= 806682791 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= 16290 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663878. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.39D-15 1.08D-09 XBig12= 3.88D+02 1.37D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.39D-15 1.08D-09 XBig12= 1.34D+02 2.26D+00. 90 vectors produced by pass 2 Test12= 7.39D-15 1.08D-09 XBig12= 3.09D-01 6.34D-02. 90 vectors produced by pass 3 Test12= 7.39D-15 1.08D-09 XBig12= 1.35D-04 1.26D-03. 56 vectors produced by pass 4 Test12= 7.39D-15 1.08D-09 XBig12= 1.36D-08 1.24D-05. 6 vectors produced by pass 5 Test12= 7.39D-15 1.08D-09 XBig12= 1.02D-12 1.52D-07. 2 vectors produced by pass 6 Test12= 7.39D-15 1.08D-09 XBig12= 6.03D-16 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 424 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.050 -6.012 150.286 -3.401 -1.994 79.649 347.291 -26.523 331.360 -10.880 -9.558 126.520 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1496.800S 2017-11-30T17:46:38.000+01:00 -18.78722 -18.73967 -14.03309 -10.02272 -10.01081 -9.94172 -9.93206 -9.92149 -9.91190 -9.90458 -9.89386 -9.89285 -9.89217 -9.88951 -9.88579 -0.98254 -0.95095 -0.85857 -0.76967 -0.73097 -0.70396 -0.68699 -0.67037 -0.62045 -0.61684 -0.56240 -0.53242 -0.51010 -0.50457 -0.47687 -0.44917 -0.43866 -0.42267 -0.40854 -0.40101 -0.39844 -0.38555 -0.37711 -0.37109 -0.36248 -0.36122 -0.35889 -0.35186 -0.34603 -0.34325 -0.33149 -0.32688 -0.30136 -0.30062 -0.29014 -0.25716 -0.23508 -0.21177 -0.20671 -0.18396 -0.09326 -0.04773 -0.02616 0.00440 0.06709 0.08460 0.09420 0.09937 0.10643 0.10903 0.11118 0.11926 0.13183 0.13939 0.14536 0.14852 0.15666 0.16056 0.16679 0.17444 0.17693 0.17804 0.18460 0.18823 0.20304 0.20849 0.22063 0.23237 0.23960 0.24381 0.25287 0.25975 0.26400 0.27097 0.27641 0.28129 0.29926 0.30447 0.30888 0.31513 0.33421 0.34154 0.35043 0.35808 0.36632 0.37045 0.38174 0.38534 0.39383 0.39554 0.40045 0.40972 0.41894 0.42555 0.43287 0.44477 0.45066 0.46786 0.47128 0.49010 0.50368 0.52492 0.53860 0.54935 0.55634 0.58894 0.61484 0.63937 0.64174 0.65245 0.68479 0.71445 0.72992 0.73340 0.76023 0.78120 0.79787 0.82637 0.82723 0.86554 0.87736 0.90289 0.91911 0.92282 0.96019 0.96534 0.97793 1.01392 1.02514 1.03204 1.04610 1.06448 1.06864 1.08456 1.09054 1.10042 1.11061 1.12668 1.17130 1.19170 1.23002 1.26992 1.28885 1.31607 1.35957 1.39130 1.42506 1.45995 1.66429 1.71063 22.31404 22.37213 22.46167 22.55779 22.59171 22.59861 22.61798 22.64457 22.64713 22.68011 22.73087 22.80484 31.52100 41.50227 41.55615 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.256115 -0.252061 -0.458086 0.308247 0.275386 0.470519 -0.535005 -0.344911 -0.443371 -0.836834 0.178670 -0.629814 -0.815839 0.281094 -0.769058 0.230855 0.302447 0.385066 0.229756 0.242488 0.231654 0.233873 0.270053 0.263385 0.226812 0.224714 0.228252 0.251063 0.261087 0.245672 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C C C C C C C C -0.256115 -0.252061 -0.073021 0.308247 0.275386 0.470519 -0.304150 -0.042464 -0.213614 -0.128819 0.178670 -0.096376 -0.136060 0.281094 -0.011236 0.00000 1.02769857e+00 7.56391508e-01 -8.28541961e-02 2.22049818e+02 -6.01160858e+00 1.50285548e+02 -3.40127205e+00 -1.99374425e+00 7.96493274e+01 -14.0913 -7.7122 -2.5785 0.0002 0.0005 0.0008 5.1083 27.7921 48.4280 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.4269 27.7007 48.3779 65.7140 84.3591 100.1535 152.4278 166.7781 179.4452 196.3104 211.4223 255.8721 288.9012 297.5300 358.1442 374.2782 437.5745 445.8089 461.6534 481.4436 536.0763 549.4539 568.2739 588.3099 663.3151 713.6296 733.9554 806.7321 822.7185 844.3867 860.5803 886.0892 891.8524 913.9320 942.7186 979.1735 980.8824 981.1173 1018.7099 1021.4932 1040.4122 1048.6947 1122.5854 1157.0217 1169.8285 1180.3250 1210.0860 1235.6648 1291.1220 1292.8979 1311.5781 1372.3536 1375.3777 1396.1806 1402.3876 1415.3582 1419.9996 1441.3480 1451.9166 1465.8468 1470.6788 1476.0232 1480.1424 1500.9108 1544.4706 1594.9896 1605.6584 1627.6342 1641.9485 2967.5340 2973.2748 2974.8103 2982.2722 3039.2483 3049.7859 3064.0325 3082.0133 3089.0279 3089.2269 3110.5001 3127.5258 3129.6613 3188.8392 3326.2701 1.0361 3.4588 4.4683 3.2011 5.3270 3.4440 1.1820 1.9053 2.1332 4.4918 1.8429 3.7139 2.8907 4.9049 3.2481 4.6355 3.3730 3.0270 2.8654 3.6548 4.9227 3.3766 3.6092 3.6644 4.5462 5.5928 3.3799 1.9542 3.7207 1.3224 1.4739 1.3023 2.1257 3.4997 3.8814 1.5079 1.5969 1.5341 1.4936 1.7943 1.5241 1.5588 2.1965 1.4124 1.5319 2.0445 2.8018 1.9199 3.7223 1.4715 1.8517 5.0046 1.2653 1.2462 1.3003 2.8613 1.1058 1.0768 1.0537 1.4689 1.0463 1.1163 1.0537 1.8787 2.2431 5.1064 6.8126 6.4612 3.2855 1.0392 1.0373 1.0666 1.0389 1.0972 1.0976 1.0955 1.0984 1.0954 1.0931 1.0911 1.1003 1.0909 1.0942 1.0797 0.0001 0.0016 0.0062 0.0081 0.0223 0.0204 0.0162 0.0312 0.0405 0.1020 0.0485 0.1433 0.1422 0.2558 0.2455 0.3826 0.3805 0.3545 0.3598 0.4991 0.8335 0.6006 0.6867 0.7472 1.1785 1.6781 1.0727 0.7493 1.4838 0.5555 0.6431 0.6025 0.9962 1.7223 2.0324 0.8518 0.9052 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