Gaussian 09 GINC-KIMIK2024 CBGUSER 000295303 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 263.61499999999984 0 1 AuxInfo=1/0/N:18,13,19,12,15,11,17,9,8,7,14,6,16,10,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:30ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s6;;s6;s2s4s8;s7;s9;s11s12;s1s8;s8;s3s5s7;s14;s15;s17s18;s4;s9;s11;s12;s13;s15;s17;s18;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24479.inp" -scrdir="/scratch/" chk=000295303.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 000295303 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R31 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 11 11 12 12 13 14 15 15 17 17 18 18 19 14 10 16 6 10 20 16 29 30 7 9 11 16 10 14 15 12 21 13 22 13 23 24 17 18 25 19 26 19 27 28 1.7221 1.2136 1.2312 1.4195 1.4121 1.0501 1.3926 1.0029 1.0097 1.421 1.4148 1.4081 1.485 1.5002 1.3993 1.4023 1.3865 1.0977 1.3886 1.0914 1.4053 1.0916 1.0874 1.3964 1.3975 1.0924 1.3984 1.0903 1.3998 1.0899 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 16 16 29 4 4 7 6 6 11 10 10 14 6 6 12 2 2 4 7 7 13 9 9 13 11 11 12 1 1 8 8 8 18 3 3 5 14 14 19 15 15 19 17 17 18 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 20 20 29 30 30 7 9 9 11 16 16 14 15 15 12 21 21 4 8 8 13 22 22 13 23 23 12 24 24 8 17 17 18 25 25 5 7 7 19 26 26 19 27 27 18 28 28 126.1734 115.9544 117.8615 123.5903 119.0653 116.7038 119.3106 121.2684 119.4166 118.7954 120.7655 120.4306 122.0368 118.9353 118.9905 120.2781 119.7164 120.0053 123.6657 123.3724 112.9368 121.2826 119.5786 119.1345 120.5789 119.7554 119.664 119.5385 120.5013 119.9601 119.2922 119.0867 121.6206 119.9678 119.6399 120.3915 117.896 123.9611 118.1393 118.7777 120.4348 120.7875 120.2612 119.7944 119.9442 120.3792 119.6606 119.9602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 10 10 20 20 6 6 20 20 29 29 30 30 4 4 9 9 4 4 7 7 6 6 16 16 6 6 11 11 14 14 15 15 10 10 15 15 10 10 14 14 6 6 21 21 7 7 22 22 9 9 23 23 1 1 8 8 8 8 25 25 14 14 26 26 15 15 27 27 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 6 6 6 6 10 10 10 10 16 16 16 16 7 7 7 7 9 9 9 9 11 11 11 11 16 16 16 16 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 9 7 9 2 8 2 8 3 7 3 7 11 16 11 16 12 21 12 21 13 22 13 22 3 5 3 5 2 4 2 4 1 17 1 17 18 25 18 25 13 23 13 23 12 24 12 24 11 24 11 24 19 26 19 26 19 27 19 27 18 28 18 28 17 28 17 28 -170.0112 10.7612 8.7666 -170.4611 -2.465 179.3036 178.7781 0.5467 171.8368 -7.5066 1.3246 -178.0187 -175.2692 3.6776 3.9729 -177.0802 176.667 -3.1254 -2.5598 177.6478 -2.7644 176.4798 178.2852 -2.4707 -27.3109 151.9894 151.6187 -29.081 117.2174 -64.5452 -60.5349 117.7025 1.5329 -178.1865 179.284 -0.4354 178.4897 -1.1727 0.6679 -178.9944 -0.1631 -179.6864 179.6287 0.1054 0.0692 179.9678 -179.1782 0.7204 1.4293 -178.4699 -179.0469 1.0539 -179.7673 0.2903 -0.0474 -179.9898 -0.4261 179.7686 179.2337 -0.5716 0.2995 -179.8076 -179.7583 0.1346 -0.0647 -179.9573 179.7403 -0.1523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 180 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= 9870 NPrTT= 50517 LenC2= 8692 LenP2D= 28055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.91D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00354 0.00821 0.01421 0.01578 0.01597 0.01624 0.01711 0.01745 0.01781 0.01822 0.02043 0.02063 0.02082 0.02098 0.02101 0.02105 0.02108 0.02113 0.02124 0.02128 0.02136 0.02143 0.02186 0.02732 0.04274 0.04793 0.06287 0.14826 0.15097 0.15480 0.15999 0.15999 0.16000 0.16001 0.16005 0.16020 0.16063 0.16186 0.18728 0.21976 0.22002 0.22259 0.22702 0.22996 0.23719 0.24333 0.24577 0.24998 0.25059 0.25255 0.28581 0.30089 0.32365 0.33776 0.34178 0.34540 0.34627 0.34702 0.34718 0.34781 0.34846 0.35141 0.36381 0.39589 0.40104 0.41006 0.41738 0.42716 0.43021 0.43132 0.44400 0.44731 0.45409 0.45654 0.46172 0.46410 0.46625 0.47065 0.47571 0.48532 0.50108 0.64333 0.76716 0.94623 RFO step: Lambda=-2.66792932D-07. 1 2 0.00072364 0.00000027 0.00000023 0.00000015 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 R31 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.45945 2.40216 2.42918 2.66703 2.62532 1.97771 2.60914 1.92046 1.92642 2.72695 2.69331 2.68581 2.83295 2.86194 2.67546 2.68693 2.65667 2.06180 2.65705 2.07119 2.67454 2.07026 2.06832 2.66379 2.66157 2.06874 2.66769 2.06675 2.67322 2.06862 2.06945 2.23718 1.96230 2.08290 2.15494 2.04276 2.08054 2.07015 2.13149 2.08153 2.06886 2.10569 2.10860 2.19998 2.03216 2.04955 2.10188 2.06542 2.11584 2.18161 2.09470 2.00530 2.12658 2.09482 2.06119 2.10935 2.07907 2.09469 2.07763 2.09948 2.10603 2.11870 2.03409 2.12915 2.11958 2.05224 2.11133 2.07511 2.14109 2.06696 2.08347 2.08993 2.10972 2.09008 2.09348 2.09962 2.09378 2.08519 2.10411 -3.13053 0.00738 0.05500 -3.09027 -0.09360 3.10869 3.00139 -0.07950 3.01714 -0.11765 -0.01670 3.13170 -3.11089 0.02145 0.03427 -3.11657 3.12964 -0.00140 -0.01565 3.13649 -0.02802 3.07600 3.12284 -0.05633 -0.21261 2.92190 2.91952 -0.22915 2.29889 -0.90013 -0.78230 2.30187 -0.02822 -3.11428 3.05243 -0.03363 3.12675 -0.00593 0.04018 -3.09250 -0.01055 -3.13814 3.12018 -0.00740 0.00233 3.13379 -3.10239 0.02907 0.01740 -3.11402 -3.13832 0.01345 -3.08472 0.04499 0.00388 3.13360 -0.01709 3.12964 3.11529 -0.02117 0.02058 -3.13689 -3.10899 0.01672 -0.01409 -3.13963 3.12235 -0.00318 -0.00003 -0.00003 -0.00002 0.00002 0.00000 0.00007 -0.00003 -0.00002 -0.00003 0.00007 0.00001 -0.00001 0.00001 -0.00006 -0.00006 -0.00003 -0.00003 -0.00001 -0.00003 0.00000 -0.00004 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00007 -0.00008 0.00001 -0.00002 0.00002 0.00000 0.00005 -0.00003 -0.00002 -0.00003 0.00017 -0.00015 -0.00009 0.00009 0.00000 0.00002 -0.00001 -0.00001 0.00007 -0.00004 -0.00003 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00005 0.00001 0.00004 -0.00002 0.00002 0.00000 -0.00009 0.00013 -0.00004 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00002 0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -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 0.00008 -0.00009 -0.00015 0.00007 0.00002 0.00006 0.00010 0.00000 -0.00001 -0.00002 0.00001 0.00004 -0.00007 -0.00012 0.00000 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00002 -0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00006 -0.00003 -0.00005 0.00000 0.00000 -0.00002 -0.00012 0.00013 0.00002 0.00002 -0.00012 -0.00003 0.00002 0.00001 0.00000 0.00009 -0.00008 0.00001 0.00007 -0.00008 -0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00004 0.00005 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00008 -0.00006 0.00014 -0.00002 0.00007 -0.00005 -0.00002 0.00009 -0.00007 -0.00010 0.00009 0.00002 0.00006 -0.00002 -0.00004 0.00000 0.00006 -0.00006 0.00040 0.00036 0.00037 0.00033 -0.00033 0.00040 -0.00030 0.00043 -0.00072 -0.00054 0.00017 0.00036 0.00001 0.00017 0.00005 0.00021 -0.00002 -0.00001 -0.00006 -0.00005 0.00000 0.00000 -0.00016 -0.00016 -0.00064 -0.00084 -0.00048 -0.00068 0.00076 0.00007 0.00073 0.00004 0.00012 0.00005 0.00015 0.00008 -0.00006 -0.00007 -0.00009 -0.00010 0.00002 0.00000 0.00001 -0.00002 -0.00004 0.00005 -0.00004 0.00005 0.00003 -0.00006 0.00005 -0.00004 -0.00009 -0.00005 -0.00003 0.00002 0.00004 0.00005 0.00006 0.00007 -0.00002 0.00001 -0.00006 -0.00004 0.00001 -0.00002 0.00000 -0.00003 -0.00018 0.00012 0.00023 -0.00006 -0.00005 0.00009 -0.00021 -0.00006 -0.00006 0.00010 -0.00001 -0.00011 0.00007 0.00002 -0.00012 -0.00008 -0.00004 0.00001 -0.00002 0.00001 -0.00013 -0.00001 -0.00003 -0.00001 -0.00005 -0.00001 -0.00010 0.00001 0.00000 -0.00003 -0.00001 0.00025 -0.00010 -0.00013 -0.00014 0.00008 0.00018 0.00016 -0.00010 -0.00007 -0.00004 0.00032 -0.00027 -0.00027 0.00017 0.00010 0.00007 -0.00003 -0.00004 0.00013 -0.00014 0.00000 0.00009 0.00009 -0.00017 -0.00002 -0.00003 0.00005 -0.00001 -0.00005 0.00006 -0.00004 0.00011 -0.00007 -0.00004 -0.00003 0.00007 -0.00021 0.00016 0.00005 0.00001 -0.00003 0.00002 -0.00003 0.00001 0.00001 0.00003 -0.00008 0.00006 -0.00021 -0.00033 -0.00076 -0.00088 -0.00055 -0.00027 0.00004 0.00031 0.00109 0.00137 -0.00029 -0.00001 -0.00066 -0.00046 -0.00054 -0.00034 0.00049 0.00033 0.00037 0.00021 0.00035 0.00058 0.00015 0.00038 0.00177 0.00148 0.00198 0.00168 -0.00023 -0.00048 -0.00031 -0.00057 -0.00002 -0.00005 0.00007 0.00004 0.00006 0.00010 -0.00001 0.00003 0.00000 -0.00021 0.00016 -0.00005 0.00001 0.00008 -0.00021 -0.00015 -0.00019 -0.00026 0.00002 -0.00005 -0.00006 -0.00003 -0.00004 -0.00001 -0.00002 -0.00002 -0.00006 -0.00007 0.00001 0.00005 -0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00002 -0.00010 0.00003 0.00007 0.00001 -0.00003 0.00015 -0.00011 -0.00006 -0.00007 0.00008 0.00000 -0.00007 -0.00001 -0.00010 -0.00012 -0.00007 -0.00005 0.00001 -0.00005 0.00000 -0.00011 -0.00002 -0.00003 -0.00005 -0.00004 -0.00001 -0.00004 -0.00003 -0.00005 -0.00002 -0.00001 0.00023 -0.00022 0.00001 -0.00012 0.00010 0.00006 0.00013 -0.00007 -0.00006 -0.00005 0.00040 -0.00035 -0.00026 0.00024 0.00002 0.00007 -0.00002 -0.00005 0.00013 -0.00017 -0.00001 0.00008 0.00005 -0.00012 -0.00002 -0.00001 0.00003 -0.00001 -0.00004 0.00005 -0.00011 0.00004 0.00007 -0.00006 0.00004 0.00002 -0.00023 0.00025 -0.00001 -0.00009 0.00005 0.00004 0.00003 0.00000 -0.00003 0.00003 -0.00002 0.00000 0.00019 0.00003 -0.00039 -0.00055 -0.00087 0.00014 -0.00026 0.00075 0.00037 0.00084 -0.00013 0.00034 -0.00065 -0.00029 -0.00049 -0.00014 0.00047 0.00033 0.00031 0.00016 0.00035 0.00058 -0.00001 0.00022 0.00113 0.00064 0.00150 0.00100 0.00053 -0.00041 0.00041 -0.00053 0.00009 0.00000 0.00021 0.00012 0.00000 0.00002 -0.00010 -0.00007 0.00002 -0.00021 0.00017 -0.00006 -0.00003 0.00013 -0.00025 -0.00009 -0.00016 -0.00032 0.00007 -0.00009 -0.00016 -0.00008 -0.00007 0.00001 0.00003 0.00003 0.00000 0.00000 0.00000 0.00006 -0.00009 -0.00002 0.00003 -0.00004 0.00002 -0.00005 3.45935 2.40219 2.42926 2.66705 2.62529 1.97785 2.60903 1.92040 1.92634 2.72703 2.69331 2.68573 2.83294 2.86185 2.67534 2.68686 2.65662 2.06181 2.65700 2.07119 2.67442 2.07025 2.06829 2.66374 2.66152 2.06873 2.66765 2.06672 2.67317 2.06860 2.06943 2.23741 1.96208 2.08291 2.15483 2.04286 2.08059 2.07028 2.13142 2.08147 2.06881 2.10609 2.10825 2.19972 2.03240 2.04958 2.10194 2.06540 2.11579 2.18174 2.09452 2.00529 2.12666 2.09487 2.06107 2.10933 2.07906 2.09472 2.07762 2.09944 2.10608 2.11859 2.03413 2.12922 2.11952 2.05228 2.11135 2.07487 2.14134 2.06695 2.08338 2.08999 2.10976 2.09011 2.09348 2.09959 2.09381 2.08516 2.10410 -3.13034 0.00741 0.05461 -3.09082 -0.09448 3.10883 3.00113 -0.07875 3.01751 -0.11681 -0.01682 3.13205 -3.11154 0.02116 0.03378 -3.11671 3.13011 -0.00108 -0.01534 3.13665 -0.02767 3.07658 3.12283 -0.05611 -0.21148 2.92254 2.92101 -0.22815 2.29942 -0.90054 -0.78188 2.30134 -0.02813 -3.11429 3.05264 -0.03352 3.12675 -0.00590 0.04008 -3.09257 -0.01053 -3.13835 3.12035 -0.00747 0.00230 3.13391 -3.10264 0.02897 0.01724 -3.11434 -3.13825 0.01336 -3.08488 0.04492 0.00381 3.13361 -0.01706 3.12967 3.11529 -0.02117 0.02058 -3.13683 -3.10908 0.01669 -0.01407 -3.13967 3.12237 -0.00323 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000033 0.003865 0.000724 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.718000e-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 R31 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 11 11 12 12 13 14 15 15 17 17 18 18 19 14 10 16 6 10 20 16 29 30 7 9 11 16 10 14 15 12 21 13 22 13 23 24 17 18 25 19 26 19 27 28 1.8307 1.2712 1.2855 1.4113 1.3893 1.0466 1.3807 1.0163 1.0194 1.443 1.4252 1.4213 1.4991 1.5145 1.4158 1.4219 1.4058 1.0911 1.406 1.096 1.4153 1.0955 1.0945 1.4096 1.4084 1.0947 1.4117 1.0937 1.4146 1.0947 1.0951 -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 = 0.0001|-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 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 6 6 10 16 16 29 4 4 7 6 6 11 10 10 14 6 6 12 2 2 4 7 7 13 9 9 13 11 11 12 1 1 8 8 8 18 3 3 5 14 14 19 15 15 19 17 17 18 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 20 20 29 30 30 7 9 9 11 16 16 14 15 15 12 21 21 4 8 8 13 22 22 13 23 23 12 24 24 8 17 17 18 25 25 5 7 7 19 26 26 19 27 27 18 28 28 128.1809 112.4314 119.3416 123.4692 117.0416 119.206 118.6109 122.1256 119.2632 118.537 120.6471 120.8138 126.0496 116.4343 117.4308 120.4287 118.3398 121.2287 124.9969 120.0172 114.8953 121.8441 120.0246 118.0977 120.8566 119.1219 120.0166 119.0395 120.2914 120.6666 121.3927 116.5447 121.9911 121.4431 117.5849 120.97 118.8949 122.6756 118.4283 119.374 119.7443 120.8782 119.7526 119.9474 120.2993 119.9648 119.4725 120.5564 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 10 10 20 20 6 6 20 20 29 29 30 30 4 4 9 9 4 4 7 7 6 6 16 16 6 6 11 11 14 14 15 15 10 10 15 15 10 10 14 14 6 6 21 21 7 7 22 22 9 9 23 23 1 1 8 8 8 8 25 25 14 14 26 26 15 15 27 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 6 6 6 6 10 10 10 10 16 16 16 16 7 7 7 7 9 9 9 9 11 11 11 11 16 16 16 16 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 9 7 9 2 8 2 8 3 7 3 7 11 16 11 16 12 21 12 21 13 22 13 22 3 5 3 5 2 4 2 4 1 17 1 17 18 25 18 25 13 23 13 23 12 24 12 24 11 24 11 24 19 26 19 26 19 27 19 27 18 28 18 28 17 28 17 -179.3663 0.423 3.1514 -177.0593 -5.3631 178.1148 171.9671 -4.555 172.8695 -6.7406 -0.9566 179.4333 -178.2409 1.2292 1.9636 -178.5663 179.3153 -0.0803 -0.8967 179.7076 -1.6054 176.242 178.9254 -3.2272 -12.1818 167.4126 167.2761 -13.1295 131.7165 -51.5737 -44.8224 131.8874 -1.617 -178.4352 174.8912 -1.927 179.1496 -0.3395 2.3021 -177.1871 -0.6045 -179.8021 178.7734 -0.4242 0.1332 179.5527 -177.754 1.6654 0.9972 -178.42 -179.8124 0.7704 -176.7415 2.5779 0.2225 179.542 -0.9789 179.3149 178.493 -1.2131 1.1792 -179.7308 -178.1323 0.9577 -0.8076 -179.8875 178.8975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 263.61499999999984 AuxInfo=1/0/N:18,13,19,12,15,11,17,9,8,7,14,6,16,10,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:30ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s6;;s6;s2s4s8;s7;s9;s11s12;s1s8;s8;s3s5s7;s14;s15;s17s18;s4;s9;s11;s12;s13;s15;s17;s18;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.901079 0.000000 3.924025 5.019699 0.000000 3.118586 2.316628 2.709940 0.000000 5.153803 6.361550 2.249392 4.195041 0.000000 4.144516 2.926188 2.954003 1.419508 3.725034 0.000000 4.688277 4.326139 2.400811 2.451394 2.468846 1.421036 0.000000 2.698453 2.392963 4.307155 2.428066 6.181728 3.797666 4.852260 0.000000 5.095433 2.797558 4.354455 2.470152 4.874701 1.414838 2.448690 4.471337 0.000000 3.046555 1.213610 3.982018 1.412071 5.551684 2.524900 3.782999 1.500157 2.996232 0.000000 5.979020 5.273036 3.609345 3.729151 2.920077 2.435080 1.408069 6.156199 2.795494 4.956375 0.000000 6.275882 4.118942 5.099369 3.732695 5.090824 2.429468 2.812678 5.851018 1.386507 4.381512 2.414007 0.000000 6.668294 5.202862 4.805195 4.233022 4.282978 2.814827 2.437512 6.581928 2.424858 5.206033 1.388608 1.405349 0.000000 1.722133 3.464379 4.314250 3.093773 6.082410 4.448382 5.259876 1.399261 5.318469 2.536811 6.625995 6.653413 7.228197 0.000000 3.997432 3.067645 5.252181 3.482527 7.290417 4.788610 5.881378 1.402278 5.315866 2.500485 7.140137 6.679009 7.489462 2.413770 0.000000 4.371481 5.108892 1.231233 2.876942 1.392616 2.526540 1.484989 4.940479 3.815355 4.266369 2.511171 4.297327 3.793033 5.034404 5.992444 0.000000 2.693306 4.687829 5.245514 4.403879 7.095104 5.787305 6.524932 2.440666 6.684337 3.823929 7.915393 8.026927 8.579669 1.396430 2.811296 6.124807 0.000000 4.500717 4.392734 6.035086 4.676731 8.152952 6.046586 7.031135 2.424313 6.676109 3.788744 8.346881 8.043205 8.796967 2.778602 1.397531 6.930049 2.427931 0.000000 3.988190 5.054498 6.031246 5.047956 8.065846 6.466154 7.307604 2.803447 7.262157 4.303072 8.687325 8.634440 9.278893 2.405317 2.425777 6.986563 1.398361 1.399842 0.000000 2.888872 3.223472 1.885300 1.050103 3.741382 2.102971 2.596854 2.528423 3.381751 2.117218 3.990265 4.525019 4.774960 2.869656 3.559860 2.440547 4.033216 4.541751 4.733755 0.000000 5.140022 2.066696 5.060439 2.708926 5.834233 2.178668 3.443652 4.156957 1.097742 2.675454 3.893216 2.156318 3.419424 5.145092 4.865208 4.700721 6.477407 6.250163 6.939964 3.739945 0.000000 6.636194 6.316712 3.876395 4.610193 2.631044 3.425682 2.165900 7.016571 3.886669 5.912960 1.091445 3.400273 2.143654 7.376757 8.009484 2.719627 8.609016 9.154086 9.420409 4.689141 4.984381 0.000000 7.097578 4.536923 6.176006 4.615154 6.151231 3.418368 3.904231 6.534451 2.148598 5.039298 3.401337 1.091649 2.164543 7.416090 7.270281 5.388709 8.787254 8.659590 9.333184 5.486456 2.477251 4.297520 0.000000 7.704680 6.199892 5.735995 5.319730 4.939431 3.901990 3.423225 7.662407 3.406302 6.271980 2.154843 2.164176 1.087367 8.310727 8.548167 4.664949 9.663845 9.865332 10.364808 5.843194 4.311213 2.471976 2.488717 0.000000 4.860207 2.958941 5.652543 3.685600 7.653992 4.806951 5.982784 2.162124 5.112143 2.693054 7.124206 6.416084 7.319169 3.404581 1.092377 6.294085 3.903614 2.165881 3.417666 3.946640 4.560806 8.037966 6.901675 8.334486 0.000000 2.842604 5.572321 5.630847 5.140071 7.310120 6.463635 7.060863 3.426150 7.431341 4.699107 8.446728 8.733691 9.195590 2.163602 3.901544 6.506402 1.090274 3.420031 2.169068 4.677595 7.295726 9.063282 9.529453 10.266963 4.993843 0.000000 5.590579 5.136386 6.902391 5.561196 9.070342 6.883010 7.887681 3.411060 7.429320 4.656854 9.166349 8.771946 9.565237 3.868470 2.157443 7.820453 3.413749 1.089870 2.161121 5.451475 6.945341 9.978457 9.331281 10.614079 2.491735 4.319296 0.000000 4.850654 6.124623 6.895930 6.111406 8.930480 7.530886 8.322487 3.894339 8.350249 5.393908 9.712504 9.720445 10.343416 3.395844 3.413033 7.909074 2.157606 2.162144 1.090899 5.734535 8.026621 10.409682 10.422734 11.429270 4.317378 2.496294 2.488651 0.000000 5.716803 6.737484 3.170130 4.730109 1.002859 4.015654 2.693383 6.843674 4.957485 6.063402 2.697985 4.932858 3.965859 6.775226 8.002860 2.119066 7.857457 8.937169 8.871892 4.453581 5.970554 2.208008 5.930077 4.463842 8.323157 8.063207 9.871064 9.765624 0.000000 5.324469 7.025126 2.467882 4.799007 1.009716 4.552633 3.387922 6.533756 5.784534 6.110997 3.917893 6.080220 5.288269 6.264655 7.616235 2.079696 7.122979 8.335566 8.114637 4.167478 6.698802 3.556597 7.147619 5.925055 8.073985 7.218932 9.250911 8.894325 1.713282 0.000000 0.6332178 0.2198680 0.1853160 -10.01851 -10.01121 -9.96866 -9.96368 -9.92963 -9.92720 -9.92155 -9.92073 -9.92028 -9.91940 -9.91552 -9.91218 -9.90868 -9.90194 -9.19252 -7.01781 -7.00446 -7.00369 -0.98752 -0.98371 -0.86179 -0.83843 -0.83680 -0.78630 -0.77877 -0.71485 -0.70405 -0.68461 -0.67397 -0.60859 -0.59002 -0.56986 -0.55946 -0.54380 -0.52443 -0.50299 -0.48988 -0.47277 -0.45821 -0.44725 -0.43756 -0.41874 -0.41359 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8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74381 1.22404 0.97452 1.00942 1.08927 0.92233 1.79698 1.80032 1.79173 0.22721 0.22723 0.22787 0.85627 0.89577 0.78712 0.80662 0.89043 0.71362 1.13242 0.85924 0.97080 0.84173 1.32385 1.07599 1.01799 0.41680 0.20322 0.35705 1.13240 0.85932 0.96219 0.85803 1.06274 1.29465 1.06536 0.24388 0.44625 0.36063 1.15918 0.83105 0.82260 0.77120 0.95308 1.02744 1.12669 0.10439 0.23411 0.44917 1.15912 0.83130 0.82667 0.72383 1.04620 0.98059 1.12330 0.28907 0.22120 0.43209 1.17438 0.81390 0.76478 0.34191 0.82728 0.95206 0.79521 -0.07324 -0.10445 0.18247 1.17423 0.81391 0.74828 0.44510 0.92530 0.88910 0.83348 -0.12993 -0.06227 0.24601 1.17427 0.81381 0.75205 0.40317 0.90213 0.85886 0.87482 -0.01620 -0.06683 -0.06281 1.17432 0.81404 0.75284 0.54239 0.95011 0.92791 0.76352 0.03932 0.12439 0.23285 1.17444 0.81392 0.78744 0.26010 0.90358 0.86228 0.75816 0.08854 0.07372 0.17069 1.17435 0.81401 0.75258 0.53957 0.92262 0.94441 0.76280 0.05007 0.14619 0.24655 1.17440 0.81407 0.75720 0.53284 0.93068 0.94324 0.74157 -0.01246 0.12013 0.23567 1.17435 0.81414 0.75286 0.51650 0.94435 0.91633 0.77203 0.15414 -0.02351 0.24247 1.17434 0.81381 0.74639 0.68756 0.89927 0.88154 0.82412 0.09726 0.14775 0.08260 1.17438 0.81398 0.75593 0.54466 0.89892 0.86008 0.86104 0.06454 0.21547 0.17739 1.17451 0.81394 0.79342 0.22379 0.83383 0.90809 0.76390 0.07478 0.11366 0.12635 1.17435 0.81405 0.75356 0.49889 0.88598 0.86615 0.87765 0.00923 0.19456 0.14821 1.17438 0.81414 0.75554 0.50766 0.90395 0.84817 0.87235 0.07140 0.11351 0.17136 1.17440 0.81413 0.75816 0.51725 0.92005 0.84504 0.85060 0.15673 0.10868 0.06629 0.46127 0.14918 0.50147 0.18865 0.51901 0.24715 0.51728 0.24658 0.51907 0.24542 0.51440 0.22621 0.51346 0.22860 0.51740 0.24405 0.51696 0.24487 0.50043 0.17884 0.49252 0.17260 -1.8014 -2.5279 -0.0355 3.1043 -83.5075 -111.6824 -118.3552 2.7360 -9.6669 -9.6677 21.0075 -7.1673 -13.8402 2.7360 -9.6669 -9.6677 -57.3126 -23.2767 -62.9958 -70.5282 -33.7205 -23.5872 -6.6122 9.0375 -5.5633 -2.3158 -4870.5798 -1411.5835 -613.9887 -38.1538 -109.1156 76.4187 26.6675 43.5658 83.8351 -1046.1638 -1057.1962 -365.0884 -54.2125 -37.8736 39.6770 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 0 263.61499999999984 AuxInfo=1/0/N:18,13,19,12,15,11,17,9,8,7,14,6,16,10,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:30ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s6;;s6;s2s4s8;s7;s9;s11s12;s1s8;s8;s3s5s7;s14;s15;s17s18;s4;s9;s11;s12;s13;s15;s17;s18;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.305475 0.000000 3.640819 4.953338 0.000000 3.201436 2.360425 2.620038 0.000000 5.292559 6.544854 2.296516 4.247617 0.000000 4.230748 2.993189 2.943351 1.411332 3.784397 0.000000 4.722752 4.418192 2.445530 2.454531 2.474764 1.443041 0.000000 2.838305 2.415710 4.133489 2.448484 6.243801 3.817032 4.869345 0.000000 5.231889 2.882881 4.363493 2.482433 4.940614 1.425236 2.474744 4.525383 0.000000 3.278357 1.271168 3.824076 1.389259 5.618923 2.519108 3.785805 1.514474 3.030198 0.000000 6.014167 5.376120 3.710886 3.743609 2.897874 2.462103 1.421268 6.191035 2.819032 4.975934 0.000000 6.400576 4.226394 5.157309 3.759622 5.137487 2.457089 2.843088 5.921886 1.405849 4.433829 2.431457 0.000000 6.752251 5.319069 4.907764 4.264583 4.298055 2.853641 2.470970 6.646657 2.453670 5.253014 1.406049 1.415303 0.000000 1.830664 3.619422 4.077946 3.115230 6.177627 4.476599 5.274895 1.415791 5.385173 2.611845 6.654971 6.730298 7.291224 0.000000 4.136447 2.931150 5.216375 3.580061 7.398978 4.873467 5.979279 1.421861 5.413924 2.496510 7.257514 6.802770 7.625124 2.425056 0.000000 4.353988 5.196301 1.285468 2.883623 1.380699 2.556411 1.499130 4.933751 3.853338 4.256776 2.539736 4.342080 3.840628 5.019302 6.073580 0.000000 2.764924 4.800847 5.078412 4.464153 7.228074 5.846799 6.579145 2.471052 6.769554 3.896308 7.980964 8.124485 8.671617 1.409615 2.818694 6.157287 0.000000 4.637075 4.298681 6.032100 4.797995 8.299378 6.154258 7.156251 2.468749 6.789429 3.815107 8.489736 8.182068 8.952889 2.809772 1.408441 7.044823 2.447201 0.000000 4.092139 5.073394 5.967623 5.154132 8.218903 6.563788 7.412581 2.852280 7.373669 4.363205 8.806715 8.765242 9.416839 2.435570 2.441779 7.076896 1.411680 1.414605 0.000000 2.856698 3.274279 1.716841 1.046557 3.686798 2.052888 2.520283 2.582739 3.364889 2.109557 3.933874 4.509462 4.748404 2.878997 3.745090 2.354715 4.115857 4.761410 4.908841 0.000000 5.304678 2.132745 5.022478 2.703902 5.899229 2.167496 3.455364 4.207875 1.091059 2.708075 3.909963 2.181124 3.448066 5.216276 4.936588 4.720704 6.557062 6.332405 7.031787 3.725032 0.000000 6.658029 6.424115 4.023337 4.634486 2.574468 3.461085 2.186362 7.054394 3.914132 5.935899 1.096026 3.415411 2.151710 7.407128 8.135123 2.759173 8.679908 9.309399 9.549758 4.641172 5.004946 0.000000 7.238908 4.634864 6.232492 4.641143 6.207509 3.443625 3.938602 6.609996 2.162339 5.096414 3.426919 1.095536 2.180500 7.501132 7.387392 5.437574 8.887376 8.788315 9.459307 5.477825 2.504804 4.320188 0.000000 7.786233 6.326876 5.857068 5.358796 4.938415 3.948000 3.459199 7.736575 3.446033 6.329701 2.174253 2.186593 1.094505 8.379838 8.695722 4.713298 9.761137 10.032377 10.510831 5.821684 4.355942 2.474568 2.521632 0.000000 4.993047 2.662950 5.661422 3.773114 7.743094 4.881978 6.081707 2.159094 5.192351 2.631440 7.246166 6.529639 7.454292 3.408485 1.094731 6.381564 3.912920 2.183803 3.441410 4.138648 4.602383 8.170766 7.004239 8.484901 0.000000 2.855067 5.727597 5.434114 5.185738 7.451922 6.511756 7.099266 3.453453 7.506579 4.779535 8.493036 8.817228 9.269189 2.170916 3.912081 6.523651 1.093677 3.444165 2.184879 4.724066 7.370134 9.114392 9.617472 10.343555 5.006008 0.000000 5.731234 4.978191 6.955752 5.697075 9.227459 7.004119 8.035913 3.456017 7.547220 4.669359 9.334887 8.920291 9.740571 3.904399 2.172863 7.964573 3.440896 1.094669 2.182183 5.704850 7.022210 10.163960 9.464168 10.802841 2.518341 4.353499 0.000000 4.934798 6.142590 6.853443 6.225878 9.095501 7.637065 8.438218 3.947342 8.467613 5.458138 9.842752 9.857710 10.490211 3.426338 3.438188 8.012787 2.171016 2.185288 1.095104 5.921763 8.122275 10.551964 10.554015 11.584145 4.354836 2.511860 2.523623 0.000000 5.996603 7.020959 3.231733 4.835240 1.016265 4.110635 2.699081 6.992386 5.055669 6.215917 2.607537 4.979988 3.935360 6.981695 8.175140 2.118200 8.095871 9.148593 9.109069 4.437605 6.086702 1.986136 5.990655 4.391013 8.457310 8.322465 10.079829 10.013247 0.000000 5.429682 7.182315 2.474938 4.830822 1.019415 4.597881 3.391008 6.561009 5.842451 6.150416 3.912753 6.128968 5.315253 6.326783 7.686156 2.055565 7.224790 8.444760 8.232668 4.097073 6.751747 3.534748 7.206717 5.941289 8.126427 7.336483 9.371449 9.025821 1.755856 0.000000 0.6176930 0.2159258 0.1793954 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= 215 215 215 215 215 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 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= 9870 NPrTT= 50517 LenC2= 8644 LenP2D= 27854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.09D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 215 215 215 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1258.63662407229 -1258.52519920230 0.111424869993 -1258.89066116375 -0.365461961449 -1258.89900293314 -0.008341769393 -1259.01440730225 -0.115404369108 -1259.02031130556 -0.005904003310 -1259.02117845609 -0.000867150538 -1259.02124689390 -0.000068437805 -1259.02127823582 -0.000031341925 -1259.02142671639 -0.000148480571 -1259.02142629836 0.000000418033 -1259.02142703565 -0.000000737292 -1259.02142714348 -0.000000107829 -1259.02142717553 -0.000000032044 -1259.02142717844 -0.000000002916 -1259.02142717863 -0.000000000183 -1259.02142717862 0.000000000007 -1259.02142717862 0.000000000004 -1259.02142718 18 1.254822743898e+03 -5.895655587134e+03 1.912476769597e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.08709484e-01 -9.94550785e-01 -1.39739273e-02 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 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.023528683 -0.019868958 0.039357951 -0.003031097 0.073734509 0.015569880 0.061786939 -0.010944818 -0.028079611 0.006176578 -0.004038992 -0.001654780 -0.002512614 0.008370590 -0.001199184 0.017469430 -0.001014846 -0.003010771 -0.003206844 -0.003498102 0.000053329 -0.004472768 0.003259374 -0.002660082 0.013570222 0.012159588 0.000279277 -0.008189917 -0.070260790 -0.016650511 -0.003346588 -0.010460687 0.002329401 -0.011051882 0.005371084 0.001612399 -0.010264405 0.008070540 0.000533886 0.015947703 0.007936989 -0.021150961 -0.000204931 0.006832047 -0.004497109 -0.047279043 -0.004326619 0.024443315 0.004923734 -0.005245176 0.002892640 0.006138777 0.004954065 -0.009085815 0.010036579 -0.004363563 -0.001313078 -0.007794721 0.010194890 0.001570808 -0.002653260 -0.005733808 -0.000588329 -0.001651717 -0.002643455 -0.000790444 -0.000228656 0.002571540 0.000045222 -0.005208477 0.000301179 -0.000185570 -0.001403171 0.001303867 -0.000183877 0.000334133 -0.001662878 0.001957048 0.001973581 0.001109142 -0.002601749 0.002674901 -0.001278711 -0.000080550 -0.011423769 0.005835626 0.007042774 0.006419966 -0.006663625 -0.003955508 0.073734509 0.016361660 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1259.04007518042 -1259.04009043145 -0.000015251035 -1259.04009020785 0.000000223599 -1259.04009050662 -0.000000298771 -1259.04009052648 -0.000000019851 -1259.04009053238 -0.000000005905 -1259.04009053290 -0.000000000520 -1259.04009053288 0.000000000021 -1259.04009053290 -0.000000000023 -1259.04009053 9 1.253850427497e+03 -5.859047919242e+03 1.894839838002e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V -100.703949 -18.752167 -18.742128 -14.037196 -14.031887 -10.026266 -10.011681 -9.975729 -9.969438 -9.936906 -9.936245 -9.928801 -9.924713 -9.924136 -9.921566 -9.919989 -9.918750 -9.917088 -9.907696 -9.182983 -7.008815 -6.995036 -6.994581 -0.964491 -0.953086 -0.863201 -0.843930 -0.814154 -0.783773 -0.762967 -0.710939 -0.703078 -0.684436 -0.672577 -0.611297 -0.592004 -0.568793 -0.555972 -0.549290 -0.529312 -0.506840 -0.487600 -0.472694 -0.460885 -0.442269 -0.428760 -0.419686 -0.410609 -0.400542 -0.395461 -0.388222 -0.387441 -0.374782 -0.370071 -0.355660 -0.349476 -0.339220 -0.331907 -0.328424 -0.322634 -0.320484 -0.291678 -0.279848 -0.267780 -0.246107 -0.244585 -0.241316 -0.228189 -0.225846 -0.205222 -0.203106 -0.090295 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7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97481 1.00992 1.08996 0.92848 1.79755 1.79984 1.79002 0.22761 0.22769 0.22851 0.85787 0.88461 0.75889 0.85568 0.91131 0.73287 1.13252 0.85918 0.97249 0.86934 1.32385 1.03297 1.01890 0.43926 0.21869 0.38545 1.13248 0.85925 0.96356 0.88262 1.03040 1.29484 1.06294 0.23249 0.46816 0.40400 1.15914 0.83104 0.82447 0.76293 0.95799 1.04605 1.11843 0.08734 0.21381 0.45102 1.15911 0.83130 0.82501 0.73139 1.00757 0.97793 1.16022 0.22061 0.22047 0.49303 1.17440 0.81393 0.76462 0.35572 0.82717 0.94811 0.78684 -0.08962 -0.11269 0.18635 1.17427 0.81394 0.74502 0.48161 0.91577 0.87852 0.83127 -0.14379 -0.05641 0.25022 1.17433 0.81386 0.75137 0.45119 0.89812 0.84940 0.86221 -0.02539 -0.06220 -0.06079 1.17435 0.81405 0.75381 0.55180 0.94245 0.92783 0.75728 0.05519 0.12394 0.23353 1.17450 0.81398 0.78606 0.28612 0.89187 0.85567 0.74693 0.09703 0.05437 0.18777 1.17438 0.81403 0.75193 0.55250 0.91609 0.93572 0.76063 0.03359 0.12016 0.25176 1.17443 0.81409 0.75807 0.54166 0.92178 0.94151 0.73418 -0.01449 0.11503 0.23776 1.17438 0.81416 0.75219 0.53334 0.93933 0.90748 0.76905 0.14602 -0.00626 0.24542 1.17450 0.81382 0.74258 0.73679 0.87742 0.85779 0.79237 0.09706 0.12526 0.07133 1.17441 0.81399 0.75709 0.55668 0.89685 0.85737 0.84740 0.05434 0.20129 0.19000 1.17457 0.81397 0.79176 0.23915 0.83793 0.89983 0.73705 0.04527 0.10562 0.15486 1.17439 0.81408 0.75491 0.50988 0.88094 0.86186 0.87224 -0.00398 0.19701 0.15769 1.17440 0.81416 0.75530 0.52096 0.90424 0.84462 0.86090 0.07193 0.11564 0.16949 1.17443 0.81415 0.75864 0.52653 0.91942 0.83990 0.83924 0.15509 0.10952 0.07779 0.45750 0.14478 0.50350 0.18022 0.51925 0.28115 0.51503 0.25063 0.51535 0.25184 0.51136 0.22203 0.51118 0.23154 0.51469 0.24871 0.51463 0.24855 0.49296 0.18254 0.48619 0.17111 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 Cl O O N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.043458 -0.252655 -0.330737 -0.452217 -0.626631 0.345164 0.109585 0.347907 -0.334249 0.105709 -0.310809 -0.224028 -0.275100 -0.288915 -0.349428 0.199995 -0.219020 -0.231637 -0.214719 0.397717 0.316284 0.199602 0.234338 0.232808 0.266605 0.257278 0.236593 0.236816 0.324502 0.342701 0.00000 -1.08962337e+00 -1.16593786e+00 -1.30181669e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7695 -2.9635 -0.3309 4.0697 -78.8901 -111.8884 -119.4551 4.7516 -8.5626 -5.5115 24.5211 -8.4772 -16.0439 4.7516 -8.5626 -5.5115 -67.8837 -29.9433 -67.7538 -82.8756 -39.4153 -26.7989 -5.9369 12.0998 -8.8703 -5.5594 -4867.9627 -1448.6310 -621.5088 10.7598 -88.3067 108.4552 103.0804 79.7020 124.1856 -1044.0559 -1101.9969 -378.2411 -36.3509 -9.3899 36.9957 0 -1259.0400905 4.513E-9 3.677E-5 18.2308707,-6.3026124,-11.9282582,3.5326911,-6.3661086,-4.0976728 C01 [X(C14H11Cl1N2O2)] -1.0896234 -1.1659379 -0.1301817 @ -0.000004685 0.000015497 -0.000028866 0.000048651 -0.000025661 -0.000052935 -0.000031485 -0.000082690 0.000029124 0.000073900 0.000150034 -0.000034359 0.000048199 -0.000025706 -0.000000698 -0.000017650 -0.000003162 0.000001770 0.000036266 -0.000017809 -0.000015865 -0.000019624 0.000048553 -0.000066842 -0.000031151 0.000003068 -0.000002248 -0.000008254 -0.000026826 0.000175406 0.000015570 -0.000006090 0.000007339 -0.000000028 -0.000017057 -0.000009813 0.000018690 0.000007268 -0.000014678 0.000009080 0.000028520 -0.000030782 -0.000000042 -0.000022127 0.000013335 -0.000076850 0.000056597 -0.000036103 -0.000016734 -0.000029232 0.000054279 -0.000005320 -0.000029353 0.000024577 -0.000014832 0.000028164 -0.000025421 -0.000028445 -0.000079740 0.000002066 -0.000004021 -0.000000960 -0.000005313 -0.000005527 0.000010643 0.000019295 0.000005512 -0.000002506 -0.000002084 0.000008008 -0.000003329 0.000002446 0.000011206 -0.000009902 -0.000008272 -0.000003022 0.000009330 -0.000008100 0.000001455 -0.000009483 0.000006312 -0.000003356 -0.000001136 -0.000000964 0.000017156 0.000008883 -0.000010659 -0.000022667 0.000026213 0.000018052 263.61499999999984 AuxInfo=1/0/N:18,13,19,12,15,11,17,9,8,7,14,6,16,10,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:30ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s6;;s6;s2s4s8;s7;s9;s11s12;s1s8;s8;s3s5s7;s14;s15;s17s18;s4;s9;s11;s12;s13;s15;s17;s18;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000295303 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H11ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.61499999999984 0 1 AuxInfo=1/0/N:18,13,19,12,15,11,17,9,8,7,14,6,16,10,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:30ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s6;;s6;s2s4s8;s7;s9;s11s12;s1s8;s8;s3s5s7;s14;s15;s17s18;s4;s9;s11;s12;s13;s15;s17;s18;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25181.inp" -scrdir="/scratch/" chk=000295303-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 000295303 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000234 0.000052 0.014149 0.005076 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.569102e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1451.3175813546 220 512 220 71 71 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 0 263.61499999999984 AuxInfo=1/0/N:18,13,19,12,15,11,17,9,8,7,14,6,16,10,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:30ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s6;;s6;s2s4s8;s7;s9;s11s12;s1s8;s8;s3s5s7;s14;s15;s17s18;s4;s9;s11;s12;s13;s15;s17;s18;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.305475 0.000000 3.640820 4.953338 0.000000 3.201436 2.360424 2.620038 0.000000 5.292560 6.544853 2.296516 4.247616 0.000000 4.230748 2.993188 2.943351 1.411332 3.784397 0.000000 4.722753 4.418191 2.445530 2.454532 2.474764 1.443041 0.000000 2.838305 2.415710 4.133489 2.448484 6.243800 3.817032 4.869345 0.000000 5.231890 2.882881 4.363494 2.482434 4.940615 1.425237 2.474744 4.525384 0.000000 3.278357 1.271168 3.824075 1.389259 5.618923 2.519107 3.785805 1.514474 3.030198 0.000000 6.014167 5.376119 3.710886 3.743609 2.897875 2.462103 1.421267 6.191035 2.819032 4.975933 0.000000 6.400577 4.226394 5.157310 3.759622 5.137487 2.457089 2.843088 5.921887 1.405849 4.433829 2.431456 0.000000 6.752252 5.319069 4.907764 4.264584 4.298055 2.853641 2.470970 6.646657 2.453670 5.253013 1.406048 1.415303 0.000000 1.830664 3.619422 4.077947 3.115230 6.177627 4.476599 5.274895 1.415791 5.385174 2.611844 6.654971 6.730298 7.291224 0.000000 4.136447 2.931150 5.216375 3.580061 7.398977 4.873467 5.979279 1.421861 5.413924 2.496510 7.257514 6.802770 7.625124 2.425055 0.000000 4.353988 5.196300 1.285469 2.883623 1.380699 2.556411 1.499130 4.933751 3.853338 4.256775 2.539735 4.342080 3.840628 5.019302 6.073580 0.000000 2.764923 4.800847 5.078412 4.464152 7.228073 5.846798 6.579145 2.471051 6.769554 3.896308 7.980963 8.124485 8.671617 1.409615 2.818693 6.157287 0.000000 4.637075 4.298681 6.032100 4.797995 8.299378 6.154258 7.156251 2.468750 6.789430 3.815108 8.489737 8.182069 8.952889 2.809772 1.408441 7.044823 2.447201 0.000000 4.092139 5.073395 5.967623 5.154132 8.218903 6.563788 7.412581 2.852280 7.373669 4.363206 8.806715 8.765243 9.416839 2.435570 2.441779 7.076896 1.411680 1.414606 0.000000 2.856698 3.274279 1.716841 1.046557 3.686797 2.052888 2.520283 2.582740 3.364889 2.109557 3.933874 4.509462 4.748404 2.878997 3.745090 2.354714 4.115857 4.761411 4.908841 0.000000 5.304678 2.132745 5.022478 2.703902 5.899229 2.167496 3.455364 4.207875 1.091059 2.708075 3.909963 2.181124 3.448066 5.216276 4.936589 4.720704 6.557062 6.332406 7.031787 3.725032 0.000000 6.658030 6.424114 4.023337 4.634486 2.574468 3.461085 2.186362 7.054394 3.914132 5.935898 1.096027 3.415411 2.151710 7.407128 8.135123 2.759173 8.679907 9.309398 9.549758 4.641171 5.004946 0.000000 7.238909 4.634865 6.232492 4.641144 6.207510 3.443625 3.938602 6.609996 2.162339 5.096414 3.426919 1.095536 2.180500 7.501132 7.387393 5.437574 8.887376 8.788316 9.459308 5.477826 2.504805 4.320189 0.000000 7.786234 6.326876 5.857068 5.358797 4.938416 3.948000 3.459199 7.736576 3.446033 6.329701 2.174254 2.186594 1.094506 8.379839 8.695723 4.713298 9.761137 10.032377 10.510832 5.821685 4.355943 2.474569 2.521632 0.000000 4.993047 2.662950 5.661422 3.773114 7.743093 4.881978 6.081707 2.159094 5.192351 2.631441 7.246165 6.529639 7.454292 3.408484 1.094731 6.381564 3.912919 2.183803 3.441410 4.138648 4.602384 8.170765 7.004240 8.484902 0.000000 2.855066 5.727597 5.434114 5.185738 7.451922 6.511756 7.099266 3.453453 7.506579 4.779534 8.493036 8.817228 9.269188 2.170915 3.912080 6.523650 1.093677 3.444165 2.184878 4.724066 7.370134 9.114391 9.617472 10.343555 5.006007 0.000000 5.731233 4.978192 6.955752 5.697075 9.227459 7.004119 8.035914 3.456017 7.547220 4.669359 9.334887 8.920291 9.740571 3.904399 2.172863 7.964573 3.440896 1.094668 2.182183 5.704850 7.022210 10.163960 9.464169 10.802842 2.518341 4.353499 0.000000 4.934797 6.142591 6.853443 6.225878 9.095501 7.637065 8.438219 3.947342 8.467614 5.458138 9.842752 9.857711 10.490211 3.426338 3.438187 8.012787 2.171016 2.185289 1.095104 5.921763 8.122275 10.551964 10.554016 11.584145 4.354836 2.511860 2.523623 0.000000 5.996604 7.020958 3.231733 4.835240 1.016265 4.110635 2.699081 6.992386 5.055669 6.215916 2.607537 4.979988 3.935360 6.981696 8.175140 2.118200 8.095871 9.148593 9.109069 4.437605 6.086702 1.986136 5.990655 4.391013 8.457310 8.322465 10.079829 10.013247 0.000000 5.429682 7.182315 2.474938 4.830822 1.019415 4.597881 3.391007 6.561009 5.842451 6.150414 3.912753 6.128968 5.315252 6.326783 7.686155 2.055565 7.224790 8.444759 8.232668 4.097072 6.751746 3.534748 7.206717 5.941290 8.126427 7.336482 9.371449 9.025821 1.755856 0.000000 C14H11ClN2O2 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 0 263.61499999999984 AuxInfo=1/0/N:18,13,19,12,15,11,17,9,8,7,14,6,16,10,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:30ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s6;;s6;s2s4s8;s7;s9;s11s12;s1s8;s8;s3s5s7;s14;s15;s17s18;s4;s9;s11;s12;s13;s15;s17;s18;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6176931 0.2159258 0.1793954 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= 9870 NPrTT= 50517 LenC2= 8644 LenP2D= 27854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.09D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 215 215 215 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1258.67126753066 -1257.95431421288 0.716953317780 -1258.57439182955 -0.620077616666 -1258.87532167879 -0.300929849245 -1259.01599883742 -0.140677158627 -1259.02829742891 -0.012298591495 -1259.03827333700 -0.009975908084 -1259.03981938025 -0.001546043254 -1259.03993778678 -0.000118406526 -1259.03995224136 -0.000014454578 -1259.03995441479 -0.000002173439 -1259.04007258808 -0.000118173285 -1259.04007256540 0.000000022681 -1259.04007271623 -0.000000150828 -1259.04007288120 -0.000000164977 -1259.04007291935 -0.000000038150 -1259.04007292056 -0.000000001202 -1259.04007292065 -0.000000000091 -1259.04007292062 0.000000000024 -1259.04007292061 0.000000000008 -1259.04007292 20 1.253850466899e+03 -5.859047904028e+03 1.894839782855e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 939524096 MDV= 643857082 LenX= 643857082 LenY= 643808241 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= 24310 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906120. 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= 24310 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= 1.14D-14 1.08D-09 XBig12= 6.29D+02 1.24D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.14D-14 1.08D-09 XBig12= 1.64D+02 2.44D+00. 90 vectors produced by pass 2 Test12= 1.14D-14 1.08D-09 XBig12= 7.51D-01 1.18D-01. 90 vectors produced by pass 3 Test12= 1.14D-14 1.08D-09 XBig12= 7.16D-04 2.77D-03. 78 vectors produced by pass 4 Test12= 1.14D-14 1.08D-09 XBig12= 1.00D-07 3.20D-05. 18 vectors produced by pass 5 Test12= 1.14D-14 1.08D-09 XBig12= 1.34D-11 3.17D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.08D-09 XBig12= 2.60D-15 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 459 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.848 -0.348 190.045 23.995 2.488 100.255 499.718 6.902 411.588 58.121 4.221 177.358 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2091.400S 2018-04-23T00:54:49.000+02:00 -100.70394 -18.75217 -18.74213 -14.03720 -14.03190 -10.02626 -10.01169 -9.97573 -9.96943 -9.93690 -9.93625 -9.92880 -9.92472 -9.92414 -9.92157 -9.91999 -9.91875 -9.91709 -9.90770 -9.18297 -7.00881 -6.99503 -6.99457 -0.96449 -0.95309 -0.86320 -0.84393 -0.81415 -0.78377 -0.76296 -0.71094 -0.70308 -0.68444 -0.67258 -0.61130 -0.59200 -0.56879 -0.55597 -0.54929 -0.52931 -0.50684 -0.48760 -0.47269 -0.46088 -0.44227 -0.42876 -0.41969 -0.41061 -0.40054 -0.39546 -0.38823 -0.38744 -0.37478 -0.37008 -0.35566 -0.34948 -0.33922 -0.33191 -0.32843 -0.32263 -0.32049 -0.29167 -0.27985 -0.26777 -0.24611 -0.24459 -0.24131 -0.22819 -0.22584 -0.20522 -0.20311 -0.09030 -0.07220 -0.05136 -0.04451 -0.01960 0.00076 0.00136 0.03902 0.08298 0.08526 0.09769 0.10870 0.11183 0.12533 0.12838 0.13038 0.13535 0.14536 0.15137 0.16283 0.17192 0.18801 0.19299 0.19668 0.20650 0.20898 0.21976 0.23398 0.24357 0.25045 0.25413 0.25657 0.26215 0.27283 0.27580 0.28377 0.29021 0.29685 0.30817 0.32083 0.32882 0.33575 0.33855 0.34066 0.35295 0.35364 0.36018 0.36311 0.36939 0.37760 0.37807 0.39075 0.39448 0.39774 0.40096 0.40621 0.41096 0.41631 0.42006 0.42103 0.42926 0.43320 0.44276 0.46065 0.46941 0.47488 0.49182 0.50045 0.50971 0.51371 0.52517 0.53905 0.55571 0.56537 0.58506 0.59325 0.59970 0.60962 0.61200 0.62504 0.64020 0.67434 0.67999 0.68485 0.71075 0.71839 0.72387 0.74035 0.75619 0.77226 0.79856 0.80818 0.82120 0.83916 0.88349 0.89457 0.91230 0.91806 0.92709 0.93747 0.95031 0.96731 0.98247 0.99118 0.99430 1.02648 1.03391 1.04224 1.07039 1.10988 1.12175 1.13936 1.15841 1.17223 1.18221 1.20461 1.23504 1.25938 1.28372 1.34093 1.36525 1.41834 1.45269 1.49339 1.70957 1.72084 5.89171 5.91253 5.93659 8.84114 22.24592 22.30914 22.49153 22.50781 22.55368 22.56468 22.57185 22.58577 22.65235 22.66005 22.66224 22.68358 22.76534 22.76858 31.43946 31.52437 41.55125 41.56150 217.74686 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 Cl O O N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.043573 -0.252622 -0.330788 -0.452279 -0.626581 0.345199 0.109634 0.347669 -0.334165 0.105628 -0.310875 -0.224033 -0.275082 -0.288526 -0.349427 0.199971 -0.219098 -0.231566 -0.214726 0.397723 0.316223 0.199628 0.234344 0.232805 0.266626 0.257295 0.236557 0.236830 0.324512 0.342698 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O N N C C C C C C C C C C C C C C -0.043573 -0.252622 -0.330788 -0.054555 0.040629 0.345199 0.109634 0.347669 -0.017943 0.105628 -0.111248 0.010311 -0.042276 -0.288526 -0.082801 0.199971 0.038197 0.004991 0.022104 0.00000 1.09207731e+00 1.08685737e+00 -4.35177835e-01 2.76848210e+02 -3.48271634e-01 1.90045031e+02 2.39947015e+01 2.48800990e+00 1.00255298e+02 -7.1994 -4.2057 -0.0022 -0.0008 0.0005 4.0770 26.7079 34.1254 45.1420 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 26.6575 34.0377 45.1304 67.1391 101.5788 121.5878 131.9441 170.4721 192.7270 219.7299 273.9482 278.8006 306.4052 323.0299 392.1300 408.7059 409.1921 413.2499 466.3185 484.8235 494.0543 522.8546 534.7570 585.4046 586.0358 602.6356 642.3018 682.1131 693.3963 702.8484 735.3561 744.5796 756.5872 774.3238 785.7841 834.4647 867.7578 876.5629 884.8423 949.9733 953.9810 957.3708 990.7453 1008.0994 1018.0097 1032.8306 1040.7533 1047.6535 1088.9401 1120.3640 1123.3058 1150.7279 1172.8995 1182.0239 1239.3566 1256.4917 1275.3976 1312.9069 1346.3017 1367.5541 1398.0445 1418.2576 1435.7344 1451.5221 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