Gaussian 16 GINC-CHEM-DN701 DJN MeI + Xy rad ES64L-G16RevC.01 22-Aug-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 22 22 (5D, 7F) def2SVP UMN15L def2SVP FOpt #p gfinput gfprint scf(maxcyc=500,XQC) nosymm mn15l/def2svp opt=rcfc freq=noraman geom=checkpoint 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.00077 AuxInfo=1/0/N:10,14,6,5,1,3,4,2;19,18/E:(1,2)(4,5)(7,8);/CRV:3.3,4.3,5.3,6.2,7.3,8.3;/rA:22C3C3C2C3C3C3HHHCHHHCHHHICHHH/rB:s1;s2;s3;s4;s1s5;s1;s5;s6;s4;s10;s10;s10;s2;s14;s14;s14;;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; g16 Output=MeI_Xyrad_r.log nprocshared=36 mem=90GB oldchk=MeI_Xyrad chk=MeI_Xyrad_r #p gfinput gfprint scf(maxcyc=500,XQC) nosymm mn15l/def2svp opt=rcfc f 1/10=5,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=43,7=101,11=2,14=-4,24=110,25=1,30=1,71=1,74=-72/1,2,3 4//1 5/5=2,7=500,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/25=51,30=1/1,2,3,16 1/10=5,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,14=-2,25=1,30=1,71=1,74=-72/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=500,8=3,13=1,38=5/2,8 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 MeI + Xy rad Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 12 12 1 1 1 12 1 1 1 12 1 1 1 127 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 5 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5830.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/g16/l101.exe) Berny optimization. 0.10000e-02 0.10000e-05 F 22 1.00e+00 60 F IExCor= 7151 DFT=T Ex+Corr=MN15L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. Berny optimization. local minimum Step number 19 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00003 0.00119 0.00223 0.00665 0.00936 0.01448 0.01523 0.01602 0.01887 0.01935 0.01959 0.02490 0.02508 0.02837 0.05261 0.05518 0.05533 0.05616 0.05675 0.05717 0.05962 0.08692 0.10920 0.11674 0.12070 0.12186 0.12251 0.12331 0.12536 0.14155 0.14511 0.14538 0.14735 0.17024 0.17713 0.17915 0.19041 0.19146 0.19715 0.31145 0.32781 0.32865 0.34045 0.34053 0.34143 0.34193 0.34743 0.34777 0.35350 0.35550 0.35563 0.35799 0.35828 0.36109 0.43440 0.44122 0.47085 0.49821 0.53297 -3.85841335e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 2.67805 2.65590 2.08786 2.62489 2.85818 2.62489 6.16251 2.67805 2.85818 2.65590 2.08786 2.08311 2.09854 2.09906 2.09427 2.09906 2.09854 2.09427 4.09748 2.08765 2.08764 2.08764 2.10491 2.07797 2.10031 2.00017 2.14035 2.14266 2.24356 2.01927 2.01921 2.00018 2.14264 2.14036 2.10490 2.07797 2.10031 2.11266 2.08526 2.08526 1.93892 1.93784 1.93642 1.86026 1.89484 1.89312 1.93785 1.93894 1.93641 1.86024 1.89312 1.89484 1.88773 1.88779 1.88779 1.93305 1.93313 1.93261 3.14013 3.14773 0.00029 -3.13912 -3.14036 0.00341 0.00025 -3.14057 3.14089 0.00007 -0.00094 -3.08830 3.13846 0.05111 2.07207 -2.14416 -0.03459 -1.06716 0.99979 3.10936 0.00094 -3.13846 3.08829 -0.05111 1.49570 -2.69384 -0.59814 -1.59696 0.49669 2.59239 -0.00028 3.14037 3.13912 -0.00341 -0.99981 1.06715 -3.10938 2.14415 -2.07208 0.03458 -0.00026 3.14057 -3.14090 -0.00007 -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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -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 0.00000 -0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00052 0.00004 -0.00050 0.00031 0.00031 0.00029 0.00029 0.00029 0.00027 -0.00002 -0.00004 0.00052 0.00050 0.00037 0.00035 0.00035 -0.00011 -0.00013 -0.00013 0.00001 0.00001 0.00002 0.00003 -0.00028 -0.00028 -0.00027 -0.00030 -0.00030 -0.00029 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00003 -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 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -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 0.00002 -0.00002 0.00000 0.00003 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00004 0.00004 0.00004 0.00004 0.00003 0.00004 0.00001 0.00000 -0.00000 -0.00000 0.00039 0.00043 0.00042 0.00039 0.00042 0.00042 -0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00000 -0.00000 -0.00000 -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 0.00000 -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 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00004 -0.00001 -0.00002 -0.00001 -0.00003 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00052 0.00003 -0.00050 0.00034 0.00034 0.00033 0.00032 0.00032 0.00031 -0.00001 -0.00003 0.00052 0.00050 0.00076 0.00078 0.00077 0.00028 0.00030 0.00029 0.00000 0.00001 0.00003 0.00003 -0.00031 -0.00031 -0.00030 -0.00033 -0.00033 -0.00032 0.00000 0.00001 -0.00001 0.00000 2.67805 2.65590 2.08786 2.62489 2.85818 2.62489 6.16249 2.67805 2.85818 2.65590 2.08786 2.08311 2.09855 2.09906 2.09427 2.09906 2.09854 2.09427 4.09748 2.08765 2.08764 2.08764 2.10490 2.07797 2.10031 2.00017 2.14035 2.14266 2.24356 2.01927 2.01922 2.00017 2.14264 2.14037 2.10490 2.07797 2.10031 2.11266 2.08526 2.08526 1.93892 1.93785 1.93642 1.86026 1.89483 1.89313 1.93786 1.93893 1.93641 1.86024 1.89313 1.89483 1.88773 1.88779 1.88779 1.93305 1.93313 1.93262 3.14016 3.14770 0.00028 -3.13915 -3.14038 0.00338 0.00025 -3.14058 3.14090 0.00007 -0.00093 -3.08882 3.13850 0.05061 2.07241 -2.14382 -0.03426 -1.06684 1.00012 3.10967 0.00093 -3.13850 3.08882 -0.05061 1.49645 -2.69307 -0.59737 -1.59668 0.49699 2.59268 -0.00028 3.14038 3.13915 -0.00337 -1.00012 1.06684 -3.10967 2.14381 -2.07241 0.03426 -0.00025 3.14058 -3.14090 -0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.001695 0.000435 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.177480e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 14 14 14 18 19 19 19 2 6 7 3 14 4 18 5 10 6 8 9 11 12 13 15 16 17 19 20 21 22 1.4172 1.4054 1.1048 1.389 1.5125 1.389 3.2611 1.4172 1.5125 1.4054 1.1048 1.1023 1.1105 1.1108 1.1082 1.1108 1.1105 1.1082 2.1683 1.1047 1.1047 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 11 11 12 2 2 2 15 15 16 18 18 18 20 20 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 14 14 14 14 14 14 19 19 19 19 19 19 6 7 7 3 14 14 4 18 18 5 10 10 6 8 8 5 9 9 11 12 13 12 13 13 15 16 17 16 17 17 20 21 22 21 22 22 120.6022 119.059 120.3388 114.6014 122.633 122.7655 128.5463 115.6957 115.6921 114.6018 122.7643 122.6338 120.6017 119.0591 120.3391 121.0465 119.4768 119.4767 111.0921 111.0301 110.9485 106.585 108.5661 108.4677 111.0307 111.0928 110.948 106.584 108.4677 108.5663 108.1587 108.1625 108.1624 110.7556 110.7603 110.7307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 3 18 19 12 -1 179.9164 -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 6 6 7 7 2 2 7 7 1 1 14 14 1 1 1 3 3 3 2 2 18 18 2 2 2 4 4 4 3 3 10 10 3 3 3 5 5 5 4 4 8 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 14 14 14 14 14 14 4 4 4 4 19 19 19 19 19 19 5 5 5 5 10 10 10 10 10 10 6 6 6 3 14 3 14 5 9 5 9 4 18 4 18 15 16 17 15 16 17 5 10 5 10 20 21 22 20 21 22 6 8 6 8 11 12 13 11 12 13 1 9 1 0.0164 -179.8585 -179.9296 0.1954 0.0145 -179.9414 179.9599 0.004 -0.0541 -176.9463 179.8206 2.9284 118.7208 -122.8514 -1.9819 -61.144 57.2839 178.1533 0.054 -179.8205 176.9462 -2.9283 85.697 -154.3459 -34.2709 -91.499 28.4581 148.5331 -0.0161 179.93 179.8586 -0.1953 -57.285 61.1433 -178.1541 122.8505 -118.7212 1.9814 -0.0147 179.9413 -179.9602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 1.417172 0.000000 2.361499 1.389033 0.000000 2.851727 2.502686 1.389026 0.000000 2.447030 2.851787 2.361530 1.417168 0.000000 1.405439 2.451854 2.711413 2.451817 1.405439 0.000000 1.104844 2.179469 3.373191 3.956552 3.447112 2.182783 0.000000 3.447126 3.956612 3.373215 2.179471 1.104843 2.182805 4.357098 0.000000 2.171424 3.446042 3.813750 3.446019 2.171430 1.102337 2.505913 2.505958 0.000000 4.363768 3.873683 2.547740 1.512488 2.570537 3.854794 5.468607 2.786493 4.739810 0.000000 4.863753 4.224126 2.893610 2.174146 3.291138 4.488589 5.947361 3.540625 5.398233 1.110790 0.000000 4.866187 4.205034 2.866070 2.174873 3.318999 4.509986 5.949823 3.584851 5.428771 1.110460 1.780724 0.000000 4.889289 4.672121 3.453898 2.171247 2.677968 4.079169 5.974654 2.429215 4.770602 1.108228 1.800406 1.801529 0.000000 2.570444 1.512481 2.547865 3.873768 4.363827 3.854755 2.786331 5.468664 4.739720 5.081796 5.279012 5.247302 5.998329 0.000000 3.319138 2.174871 2.866014 4.205024 4.866311 4.510145 3.585036 5.949958 5.428952 5.247083 5.503884 5.175319 6.215818 1.110450 0.000000 3.290778 2.174118 2.894026 4.224449 4.863825 4.488360 3.540028 5.947429 5.397858 5.279387 5.241470 5.504730 6.251906 1.110801 1.780800 0.000000 2.677773 2.171203 3.453939 4.672083 4.889200 4.078983 2.428933 5.974555 4.770340 5.998240 6.251624 6.215808 6.838380 1.108229 1.801545 1.800374 0.000000 5.417429 4.059110 3.259920 4.060446 5.418421 5.969212 6.226015 6.227523 7.071184 3.988326 3.658081 3.663585 5.074905 3.985830 3.660222 3.656067 5.072295 0.000000 7.545140 6.158071 5.428296 6.159668 7.546423 8.137007 8.291327 8.293374 9.238740 5.825980 5.336154 5.354360 6.835464 5.822819 5.350239 5.333391 6.831905 2.168381 0.000000 8.006675 6.631386 5.868845 6.543103 7.935349 8.565348 8.764654 8.648354 9.663912 6.129959 5.778872 5.476223 7.099690 6.319926 5.691343 5.987036 7.320370 2.723084 1.104726 0.000000 8.061028 6.719643 5.866266 6.429242 7.826031 8.532673 8.865729 8.482510 9.624047 5.905221 5.249639 5.511722 6.839170 6.529039 6.186359 5.963842 7.564001 2.723199 1.104720 1.818339 0.000000 7.793480 6.383739 5.866663 6.767471 8.103873 8.539800 8.426122 8.932248 9.632777 6.623585 6.128751 6.229405 7.673505 5.798961 5.325958 5.196578 6.715595 2.723106 1.104726 1.818102 1.817968 0.000000 1.7092292 0.3633884 0.3014937 -10.14899 -10.14649 -10.14647 -10.14645 -6.77212 -4.80902 -4.78954 -4.78949 -1.85590 -1.85126 -1.85119 -1.83670 -1.83670 -0.85808 -0.77463 -0.74417 -0.72390 -0.67728 -0.66595 -0.61000 -0.56838 -0.56260 -0.47006 -0.45290 -0.41098 -0.40528 -0.40524 -0.40257 -0.38684 -0.38599 -0.38357 -0.35142 -0.34717 -0.33331 -0.32847 -0.32696 -0.23862 -0.22898 -0.22736 -0.22592 -0.20966 -0.02838 -0.02577 -0.02127 0.06326 0.07619 0.08051 0.08774 0.10563 0.10940 0.12019 0.12097 0.12545 0.13978 0.14576 0.16328 0.18771 0.21310 0.22482 0.27219 0.28566 0.30714 0.31444 0.32951 0.35121 0.35311 0.35614 0.38307 0.39057 0.42368 0.43159 0.43427 0.43689 0.43802 0.46017 0.48103 0.48429 0.49987 0.50099 0.51093 0.52667 0.53696 0.54781 0.58440 0.59431 0.60065 0.60397 0.62698 0.63010 0.64741 0.65542 0.66172 0.67373 0.67933 0.68813 0.69639 0.70343 0.70449 0.70617 0.70815 0.73131 0.73345 0.73734 0.73902 0.75201 0.76751 0.77635 0.79347 0.80734 0.80991 0.84976 0.85266 0.88547 0.96371 0.96738 0.98032 1.07221 1.13680 1.13871 1.17694 1.18084 1.19060 1.22997 1.23378 1.23851 1.26250 1.31084 1.41019 1.47107 1.51098 1.56436 1.56593 1.57297 1.58892 1.59027 1.62445 1.62751 1.72096 1.73012 1.76831 1.77996 1.78505 1.78806 1.78848 1.80710 1.84370 1.84466 1.87011 1.87109 1.88950 1.88958 1.89791 1.89969 1.97271 1.97362 1.99421 2.02724 2.04910 2.05038 2.05946 2.07639 2.13172 2.14944 2.15865 2.18746 2.23601 2.25705 2.27705 2.32718 2.34173 2.35065 2.35600 2.39411 2.42543 2.44048 2.54334 2.54419 2.54500 2.54798 2.58336 2.60940 2.67026 2.68650 2.73239 2.74694 2.75829 2.77705 2.89169 2.93262 2.93536 2.97884 3.01169 3.04999 3.08602 3.08647 3.13029 3.14045 3.14246 3.15935 3.20186 3.21460 3.36787 3.68707 18.73771 18.80977 19.20185 56.37514 -10.18356 -10.15972 -10.15969 -10.14803 -10.14799 -10.14795 -10.14707 -10.14603 -10.14602 -6.77203 -4.80880 -4.78943 -4.78939 -1.85589 -1.85105 -1.85098 -1.83634 -1.83634 -0.84917 -0.77228 -0.73891 -0.72170 -0.66599 -0.66413 -0.60924 -0.55802 -0.55720 -0.46302 -0.44842 -0.40550 -0.40413 -0.40409 -0.40088 -0.38738 -0.38383 -0.38132 -0.34984 -0.33522 -0.33132 -0.32542 -0.32169 -0.23046 -0.22925 -0.22594 -0.22221 -0.08785 -0.02285 -0.01329 -0.00800 0.06349 0.07941 0.07962 0.08964 0.10638 0.11034 0.12102 0.12160 0.12622 0.13849 0.14776 0.16879 0.19669 0.21681 0.22472 0.28172 0.29146 0.30752 0.31841 0.33722 0.35171 0.35902 0.36340 0.39059 0.40011 0.42406 0.42977 0.43537 0.43704 0.44090 0.46359 0.48024 0.48313 0.50214 0.50269 0.52285 0.52678 0.53845 0.55656 0.59533 0.59700 0.60111 0.60990 0.62977 0.63951 0.65312 0.66337 0.66557 0.67257 0.68384 0.69143 0.70110 0.70137 0.70520 0.70632 0.70772 0.73289 0.73369 0.74354 0.74691 0.75501 0.77612 0.78760 0.80271 0.81035 0.81907 0.85255 0.86116 0.90394 0.96794 0.98433 0.99411 1.11899 1.14242 1.15614 1.18168 1.18795 1.19074 1.23178 1.23649 1.24385 1.26196 1.31512 1.41024 1.50001 1.51596 1.57172 1.57812 1.58973 1.58985 1.59512 1.62375 1.62692 1.72595 1.73905 1.76799 1.78616 1.78852 1.78855 1.79673 1.82214 1.84642 1.84899 1.87008 1.87820 1.89014 1.89157 1.89945 1.90395 1.97696 2.00062 2.04869 2.05322 2.05354 2.07648 2.07856 2.08413 2.13506 2.15013 2.17565 2.19021 2.24196 2.25903 2.28064 2.32939 2.35789 2.35860 2.37929 2.40091 2.43956 2.45165 2.54358 2.54680 2.54770 2.55974 2.58706 2.61082 2.67433 2.69963 2.73825 2.75172 2.76528 2.79551 2.89384 2.93400 2.93749 2.98047 3.01818 3.07650 3.08844 3.08891 3.13192 3.14119 3.14364 3.17254 3.21914 3.22535 3.38651 3.70301 18.73823 18.81037 19.20079 56.37544 0.8305 -0.0004 0.0490 0.8319 -72.6106 -78.7312 -88.0804 0.7509 -0.0301 -0.0306 7.1968 1.0762 -8.2730 0.7509 -0.0301 -0.0306 308.2561 -216.1526 9.1025 90.1614 -66.3001 4.6485 122.7085 -79.9035 3.3747 0.2267 -3820.7304 -1343.4647 -129.1945 282.0946 -32.3429 244.6423 12.4102 -27.9913 11.9135 -842.6711 -771.2525 -261.1138 4.2555 -4.4179 114.0863 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.00077 AuxInfo=1/0/N:10,14,6,5,1,3,4,2;19,18/E:(1,2)(4,5)(7,8);/CRV:3.3,4.3,5.3,6.2,7.3,8.3;/rA:22C3C3C2C3C3C3HHHCHHHCHHHICHHH/rB:s1;s2;s3;s4;s1s5;s1;s5;s6;s4;s10;s10;s10;s2;s14;s14;s14;;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.417164 0.000000 2.361513 1.389034 0.000000 2.851750 2.502688 1.389034 0.000000 2.447029 2.851759 2.361519 1.417165 0.000000 1.405441 2.451837 2.711420 2.451832 1.405441 0.000000 1.104846 2.179457 3.373199 3.956577 3.447124 2.182802 0.000000 3.447126 3.956586 3.373206 2.179460 1.104846 2.182804 4.357114 0.000000 2.171429 3.446030 3.813755 3.446026 2.171428 1.102335 2.505947 2.505950 0.000000 4.363788 3.873679 2.547737 1.512484 2.570552 3.854815 5.468629 2.786506 4.739825 0.000000 4.866009 4.206416 2.868056 2.174789 3.316952 4.508417 5.949648 3.581616 5.426530 1.110502 0.000000 4.863952 4.222662 2.891529 2.174217 3.293299 4.490249 5.947553 3.544049 5.400586 1.110776 1.780793 0.000000 4.889325 4.672188 3.453986 2.171264 2.677912 4.079144 5.974697 2.429067 4.770536 1.108242 1.801423 1.800532 0.000000 2.570541 1.512483 2.547750 3.873688 4.363797 3.854811 2.786485 5.468637 4.739815 5.081663 5.249473 5.276426 5.998320 0.000000 3.293293 2.174222 2.891559 4.222691 4.863975 4.490254 3.544029 5.947576 5.400583 5.276447 5.503993 5.235877 6.248862 1.110774 0.000000 3.316954 2.174795 2.868077 4.206439 4.866034 4.508430 3.581607 5.949675 5.426539 5.249482 5.180155 5.503977 6.218552 1.110500 1.780778 0.000000 2.677885 2.171256 3.453989 4.672182 4.889314 4.079120 2.429027 5.974684 4.770503 5.998309 6.218530 6.248834 6.838623 1.108241 1.800531 1.801424 0.000000 5.419392 4.061036 3.261058 4.060973 5.419349 5.970763 6.228229 6.228159 7.072801 3.987752 3.664350 3.655514 5.074197 3.987913 3.655715 3.664521 5.074371 0.000000 7.547157 6.160023 5.429338 6.160035 7.547169 8.138490 8.293740 8.293757 9.240316 5.825215 5.355241 5.333244 6.834363 5.825221 5.333266 5.355234 6.834377 2.168295 0.000000 7.932154 6.563928 5.865441 6.584184 7.948553 8.527828 8.658299 8.685033 9.618221 6.246019 5.934695 5.588284 7.234783 6.202609 5.538258 5.888087 7.184358 2.723048 1.104734 0.000000 8.106382 6.760584 5.869679 6.405363 7.819250 8.556456 8.929402 8.461207 9.652691 5.833127 5.231747 5.362805 6.754745 6.597116 6.208430 6.087008 7.642424 2.723100 1.104731 1.818205 0.000000 7.828908 6.416330 5.869835 6.751312 8.099670 8.558076 8.476425 8.917908 9.654662 6.576650 6.050635 6.199025 7.618646 5.856315 5.403740 5.242192 6.781704 2.723101 1.104732 1.818257 1.817930 0.000000 1.7094975 0.3632049 0.3013628 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 222 222 222 222 222 MxSgAt= 22 MxSgA2= 22. 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 222 222 222 222 222 MxSgAt= 22 MxSgA2= 22. 1 0.7666 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C H H H C H H H C H H H I C H H H 13 13 13 13 13 13 1 1 1 13 1 1 1 13 1 1 1 127 13 1 1 1 0.04900 0.00017 0.50315 0.00016 0.04899 -0.01058 0.00318 0.00317 0.00128 0.03183 -0.00086 -0.00073 0.00040 0.03181 -0.00073 -0.00086 0.00040 0.00015 0.03146 -0.00046 -0.00044 -0.00044 55.08743 0.19285 565.63799 0.18502 55.07114 -11.89101 14.19401 14.18979 5.73891 35.78638 -3.82981 -3.27796 1.78910 35.75790 -3.27813 -3.83781 1.77787 0.13529 35.36255 -2.05752 -1.95091 -1.97109 19.65657 0.06882 201.83370 0.06602 19.65075 -4.24301 5.06478 5.06327 2.04778 12.76947 -1.36657 -1.16966 0.63840 12.75931 -1.16972 -1.36943 0.63439 0.04827 12.61824 -0.73417 -0.69613 -0.70333 18.37519 0.06433 188.67653 0.06172 18.36976 -3.96642 4.73461 4.73320 1.91429 11.93705 -1.27749 -1.09341 0.59678 11.92755 -1.09347 -1.28016 0.59303 0.04513 11.79568 -0.68631 -0.65075 -0.65748 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.040411 0.043492 0.807044 0.043468 0.040400 0.033211 0.001517 0.001514 0.001223 -0.014070 -0.004752 -0.004883 -0.002035 -0.014069 -0.004882 -0.004754 -0.002034 -0.003223 0.054677 0.001837 0.001606 0.001649 -0.035254 0.057647 -0.491649 0.057702 -0.035238 0.020222 0.003623 0.003632 0.001562 0.031593 0.008333 0.008512 0.006275 0.031577 0.008702 0.008145 0.006275 0.001524 -0.027370 -0.003989 -0.000555 0.002001 -0.005157 -0.101138 -0.315395 -0.101170 -0.005162 -0.053433 -0.005140 -0.005146 -0.002785 -0.017523 -0.003582 -0.003629 -0.004239 -0.017508 -0.003821 -0.003392 -0.004241 0.001699 -0.027307 0.002152 -0.001050 -0.003651 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.006844 0.047678 -0.000373 -0.047729 -0.006880 -0.000023 0.006780 -0.006782 -0.000001 0.005810 0.002872 0.002978 -0.002572 -0.005807 -0.003022 -0.002822 0.002574 0.000003 -0.000066 0.000556 0.001651 -0.002214 -0.001347 -0.004401 -0.038123 -0.003637 -0.001232 -0.002629 -0.000252 -0.000143 -0.000109 -0.000138 0.002525 -0.002762 0.000033 -0.000044 -0.002712 0.002565 -0.000007 -0.000160 0.002277 -0.002343 0.001686 0.000859 0.000025 -0.002575 0.001419 0.000024 0.000458 -0.000592 -0.000280 0.000139 -0.000035 0.000077 0.005667 -0.005928 -0.000164 -0.000874 0.005727 -0.005855 -0.000002 0.000002 -0.000009 -0.001451 0.003499 -0.002038 -0.0894 0.996 -0.0047 0.0284 0.0073 0.9996 0.9956 0.0893 -0.029 -0.0359 -0.0052 0.0411 -4.813 -0.697 5.51 -1.717 -0.249 1.966 -1.606 -0.233 1.838 1 C 13 0.0278 0.0079 0.9996 0.7566 -0.6537 -0.0159 0.6533 0.7568 -0.0241 -0.1013 0.0024 0.0989 -13.591 0.321 13.27 -4.85 0.115 4.735 -4.533 0.107 4.426 2 C 13 1.0E-4 1.0 -0.008 0.0339 0.008 0.9994 0.9994 -3.0E-4 -0.0339 -0.4917 -0.3167 0.8083 -65.976 -42.495 108.471 -23.542 -15.163 38.705 -22.007 -14.175 36.182 3 C 13 0.0278 0.0082 0.9996 0.7568 0.6532 -0.0264 -0.6531 0.7572 0.012 -0.1013 0.0024 0.0989 -13.59 0.322 13.268 -4.849 0.115 4.734 -4.533 0.107 4.426 4 C 13 0.0897 0.9959 -0.0112 0.0283 0.0087 0.9996 0.9956 -0.0899 -0.0274 -0.0359 -0.0052 0.0411 -4.812 -0.697 5.509 -1.717 -0.249 1.966 -1.605 -0.232 1.838 5 C 13 0.0303 0.008 0.9995 1.0E-4 1.0 -0.008 0.9995 -4.0E-4 -0.0303 -0.0535 0.0202 0.0333 -7.182 2.714 4.467 -2.563 0.969 1.594 -2.396 0.905 1.49 6 C 13 0.0252 0.0124 0.9996 0.7592 -0.6508 -0.011 0.6504 0.7592 -0.0258 -0.0051 -0.0043 0.0094 -2.748 -2.29 5.037 -0.98 -0.817 1.797 -0.917 -0.764 1.68 7 H 1 0.025 0.0035 0.9997 0.7593 0.6503 -0.0212 -0.6502 0.7596 0.0136 -0.0051 -0.0043 0.0094 -2.747 -2.29 5.037 -0.98 -0.817 1.797 -0.916 -0.764 1.68 8 H 1 0.0271 0.008 0.9996 0.9996 3.0E-4 -0.0271 -5.0E-4 1.0 -0.008 -0.0028 0.0012 0.0016 -1.488 0.654 0.834 -0.531 0.233 0.298 -0.496 0.218 0.278 9 H 1 0.0528 -0.0078 0.9986 0.9908 -0.124 -0.0534 0.1243 0.9922 0.0012 -0.0175 -0.0148 0.0323 -2.352 -1.985 4.337 -0.839 -0.708 1.548 -0.785 -0.662 1.447 10 C 13 -0.6508 -0.1533 0.7436 0.727 -0.4082 0.5521 0.2189 0.8999 0.3771 -0.007 -0.0044 0.0114 -3.714 -2.372 6.086 -1.325 -0.847 2.172 -1.239 -0.791 2.03 11 H 1 0.6544 0.1542 0.7403 0.7223 -0.4169 -0.5517 0.2235 0.8958 -0.3842 -0.0073 -0.0045 0.0118 -3.898 -2.397 6.295 -1.391 -0.855 2.246 -1.3 -0.799 2.1 12 H 1 0.0047 0.0168 0.9998 0.9618 0.2735 -0.0091 -0.2736 0.9617 -0.0148 -0.0042 -0.0028 0.007 -2.263 -1.476 3.74 -0.808 -0.527 1.334 -0.755 -0.492 1.247 13 H 1 0.0529 0.024 0.9983 0.9908 0.1231 -0.0555 -0.1242 0.9921 -0.0173 -0.0175 -0.0148 0.0323 -2.353 -1.984 4.337 -0.839 -0.708 1.548 -0.785 -0.662 1.447 14 C 13 0.654 -0.1424 0.743 0.7227 0.4077 -0.558 -0.2235 0.9019 0.3695 -0.0073 -0.0045 0.0118 -3.898 -2.397 6.295 -1.391 -0.855 2.246 -1.3 -0.799 2.1 15 H 1 -0.6511 0.1655 0.7408 0.7269 0.4167 0.5458 -0.2183 0.8938 -0.3916 -0.007 -0.0044 0.0114 -3.711 -2.372 6.082 -1.324 -0.846 2.17 -1.238 -0.791 2.029 16 H 1 0.0043 -9.0E-4 1.0 0.9618 -0.2738 -0.0044 0.2738 0.9618 -4.0E-4 -0.0042 -0.0028 0.007 -2.263 -1.476 3.739 -0.808 -0.527 1.334 -0.755 -0.492 1.247 17 H 1 0.9995 -7.0E-4 0.0324 0.0011 0.9999 -0.0127 -0.0323 0.0127 0.9994 -0.0032 0.0015 0.0017 -0.347 0.164 0.183 -0.124 0.058 0.065 -0.116 0.055 0.061 18 I 127 -0.0188 0.7159 0.6979 -0.0204 -0.6982 0.7156 0.9996 -8.0E-4 0.0277 -0.0274 -0.0274 0.0547 -3.674 -3.672 7.346 -1.311 -1.31 2.621 -1.225 -1.225 2.45 19 C 13 -0.0056 0.9761 0.217 0.7522 -0.1389 0.6441 -0.6589 -0.1669 0.7335 -0.0043 -3.0E-4 0.0046 -2.302 -0.145 2.447 -0.821 -0.052 0.873 -0.768 -0.048 0.816 20 H 1 -0.021 -0.6764 0.7363 0.7829 -0.4691 -0.4086 0.6218 0.5679 0.5394 -0.0043 -3.0E-4 0.0046 -2.301 -0.141 2.442 -0.821 -0.05 0.871 -0.768 -0.047 0.815 21 H 1 3.26742987e-01 -1.42499531e-04 1.92672886e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 6 6 1 1 1 6 1 1 1 6 1 1 1 53 6 1 1 1 0.000001865 0.000005966 -0.000004339 -0.000023113 -0.000006141 -0.000002240 0.000001372 -0.000016317 0.000013869 -0.000004965 0.000012748 -0.000000116 0.000008410 -0.000003909 -0.000003418 -0.000005503 -0.000001210 0.000000029 0.000001392 -0.000002045 0.000001295 -0.000000192 0.000001882 0.000000730 0.000000781 0.000000147 0.000001200 0.000000532 -0.000011522 -0.000003491 0.000003137 0.000001314 0.000007945 0.000000676 0.000001223 -0.000004590 -0.000004071 0.000008462 0.000000789 -0.000000355 0.000011363 0.000007969 0.000004540 -0.000001371 -0.000008269 0.000005214 0.000000948 0.000003800 -0.000003499 -0.000007754 -0.000000821 0.000013451 0.000008282 -0.000006108 -0.000011174 -0.000010796 -0.000005468 0.000003102 0.000006038 -0.000005855 0.000004079 0.000007725 0.000001661 0.000004320 -0.000005031 0.000005430 0.000023113 0.000006683 (Enter /opt/g16/l716.exe) 0.7666 0.7666 0.7666 0.7665 0.7666 0.7666 0.7666 0.7665 0.7666 0.7665 0.7666 0.7662 0.7663 0.7665 0.7666 0.7666 0.7666 open 1 1 1 -646.163590097922 -646.163594348427 -0.000004250505 -646.163594377601 -0.000000029175 -646.163594384324 -0.000000006723 -646.163594387018 -0.000000002694 -646.163594387717 -0.000000000698 -646.163594388090 -0.000000000373 -646.163594388097 -0.000000000007 -646.163594388 8 0.7666 4.570514195088e+02 -2.633686399355e+03 9.309125199112e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 12079595520 LenX= 12079485565 LenY= 12079435395 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. Fock matrices will be formed incrementally for 20 cycles. 0.7666 (Enter /opt/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C H H H C H H H C H H H I C H H H 13 13 13 13 13 13 1 1 1 13 1 1 1 13 1 1 1 127 13 1 1 1 0.04899 0.00017 0.50319 0.00017 0.04899 -0.01058 0.00318 0.00317 0.00128 0.03183 -0.00074 -0.00085 0.00040 0.03183 -0.00085 -0.00074 0.00040 0.00015 0.03140 -0.00044 -0.00045 -0.00045 55.07833 0.19153 565.68713 0.19221 55.07735 -11.89119 14.19201 14.19178 5.73923 35.78740 -3.31584 -3.79265 1.79450 35.78433 -3.79294 -3.31614 1.79359 0.13516 35.29929 -1.94994 -2.00491 -2.01047 19.65332 0.06834 201.85124 0.06858 19.65297 -4.24307 5.06406 5.06398 2.04790 12.76983 -1.18317 -1.35331 0.64032 12.76874 -1.35341 -1.18328 0.64000 0.04823 12.59566 -0.69579 -0.71540 -0.71739 18.37215 0.06389 188.69292 0.06411 18.37183 -3.96647 4.73395 4.73387 1.91440 11.93739 -1.10604 -1.26509 0.59858 11.93637 -1.26519 -1.10614 0.59828 0.04508 11.77458 -0.65043 -0.66876 -0.67062 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.040365 0.043360 0.805963 0.043345 0.040363 0.033135 0.001510 0.001508 0.001219 -0.014071 -0.004968 -0.004674 -0.002035 -0.014073 -0.004674 -0.004968 -0.002034 -0.003214 0.054636 0.001644 0.001724 0.001728 -0.035251 0.057668 -0.491681 0.057704 -0.035245 0.020230 0.003626 0.003631 0.001563 0.031587 0.008549 0.008298 0.006277 0.031585 0.008238 0.008612 0.006276 0.001516 -0.027307 -0.004292 0.001152 0.000577 -0.005115 -0.101028 -0.314281 -0.101049 -0.005118 -0.053365 -0.005136 -0.005139 -0.002782 -0.017516 -0.003582 -0.003624 -0.004241 -0.017512 -0.003564 -0.003644 -0.004241 0.001698 -0.027330 0.002648 -0.002876 -0.002305 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.006850 0.047671 -0.000229 -0.047701 -0.006871 -0.000011 0.006778 -0.006779 -0.000000 0.005816 0.002881 0.002967 -0.002573 -0.005810 -0.002951 -0.002893 0.002574 0.000000 -0.000006 -0.000111 0.002147 -0.002037 0.001894 0.006047 0.051824 0.005796 0.001858 0.003730 0.000301 0.000265 0.000162 0.000152 0.002710 -0.002574 0.000021 0.000121 -0.002588 0.002694 0.000034 0.000073 -0.000898 -0.002357 0.001040 0.001244 0.000223 0.002357 -0.000471 -0.001522 -0.000381 0.000193 0.000318 -0.000272 0.000011 -0.000188 0.005909 -0.005687 0.000051 0.000447 0.005750 -0.005844 0.000005 -0.000000 -0.000001 0.000333 0.002794 -0.003126 -0.0895 0.996 -0.0017 -0.0412 -0.002 0.9991 0.9951 0.0894 0.0413 -0.0359 -0.0052 0.0411 -4.813 -0.697 5.51 -1.717 -0.249 1.966 -1.605 -0.232 1.838 1 C 13 -0.0409 -0.0025 0.9992 0.7563 -0.6536 0.0293 0.6529 0.7569 0.0287 -0.1013 0.0024 0.0989 -13.591 0.322 13.269 -4.85 0.115 4.735 -4.533 0.107 4.426 2 C 13 1.0E-4 1.0 0.0026 -0.0461 -0.0026 0.9989 0.9989 -2.0E-4 0.0461 -0.4917 -0.3167 0.8084 -65.979 -42.494 108.474 -23.543 -15.163 38.706 -22.008 -14.175 36.183 3 C 13 -0.0409 -0.0027 0.9992 0.7564 0.6533 0.0328 -0.6528 0.7571 -0.0247 -0.1013 0.0024 0.0989 -13.591 0.322 13.269 -4.85 0.115 4.735 -4.534 0.107 4.426 4 C 13 0.0896 0.996 0.0069 -0.0412 -0.0032 0.9991 0.9951 -0.0898 0.0408 -0.0359 -0.0052 0.0411 -4.813 -0.697 5.51 -1.717 -0.249 1.966 -1.605 -0.232 1.838 5 C 13 -0.043 -0.0026 0.9991 1.0E-4 1.0 0.0026 0.9991 -2.0E-4 0.043 -0.0535 0.0202 0.0333 -7.183 2.715 4.468 -2.563 0.969 1.594 -2.396 0.906 1.49 6 C 13 -0.0385 -0.0065 0.9992 0.7589 -0.6507 0.025 0.65 0.7593 0.03 -0.0051 -0.0043 0.0094 -2.748 -2.29 5.037 -0.98 -0.817 1.797 -0.916 -0.764 1.68 7 H 1 -0.0385 0.0013 0.9993 0.759 0.6504 0.0284 -0.6499 0.7596 -0.026 -0.0051 -0.0043 0.0094 -2.748 -2.29 5.037 -0.98 -0.817 1.797 -0.916 -0.764 1.68 8 H 1 -0.0404 -0.0026 0.9992 0.9992 -2.0E-4 0.0404 1.0E-4 1.0 0.0026 -0.0028 0.0012 0.0016 -1.488 0.654 0.834 -0.531 0.233 0.298 -0.496 0.218 0.278 9 H 1 -0.0628 0.0113 0.998 0.9902 -0.1239 0.0637 0.1244 0.9922 -0.0034 -0.0175 -0.0148 0.0323 -2.352 -1.985 4.337 -0.839 -0.708 1.547 -0.785 -0.662 1.447 10 C 13 -0.6668 -0.151 0.7297 0.713 -0.414 0.5659 0.2166 0.8977 0.3837 -0.0073 -0.0045 0.0118 -3.885 -2.395 6.28 -1.386 -0.855 2.241 -1.296 -0.799 2.095 11 H 1 0.6382 0.1566 0.7537 0.736 -0.4112 -0.5378 0.2257 0.898 -0.3777 -0.007 -0.0045 0.0114 -3.727 -2.375 6.102 -1.33 -0.847 2.177 -1.243 -0.792 2.035 12 H 1 -0.0211 -0.01 0.9997 0.9616 0.2734 0.0231 -0.2736 0.9618 0.0038 -0.0042 -0.0028 0.007 -2.263 -1.476 3.739 -0.808 -0.527 1.334 -0.755 -0.492 1.247 13 H 1 -0.0628 -0.0165 0.9979 0.9903 0.1234 0.0643 -0.1242 0.9922 0.0086 -0.0175 -0.0148 0.0323 -2.352 -1.985 4.337 -0.839 -0.708 1.547 -0.785 -0.662 1.447 14 C 13 0.6382 -0.1607 0.7529 0.7361 0.4139 -0.5356 -0.2256 0.896 0.3824 -0.007 -0.0045 0.0114 -3.727 -2.374 6.101 -1.33 -0.847 2.177 -1.243 -0.792 2.035 15 H 1 -0.6668 0.1473 0.7305 0.7131 0.4109 0.568 -0.2165 0.8997 -0.379 -0.0073 -0.0045 0.0118 -3.885 -2.395 6.28 -1.386 -0.855 2.241 -1.296 -0.799 2.095 16 H 1 -0.0211 0.0047 0.9998 0.9616 -0.2737 0.0216 0.2737 0.9618 0.0012 -0.0042 -0.0028 0.007 -2.263 -1.476 3.739 -0.808 -0.527 1.334 -0.755 -0.492 1.247 17 H 1 0.9999 -1.0E-4 -0.0148 1.0E-4 1.0 0.0019 0.0148 -0.0019 0.9999 -0.0032 0.0015 0.0017 -0.346 0.163 0.183 -0.123 0.058 0.065 -0.115 0.054 0.061 18 I 127 0.0109 0.0386 0.9992 -4.0E-4 0.9993 -0.0386 0.9999 -1.0E-4 -0.011 -0.0273 -0.0273 0.0546 -3.669 -3.664 7.333 -1.309 -1.308 2.617 -1.224 -1.222 2.446 19 C 13 -4.0E-4 0.9988 -0.048 0.7783 0.0305 0.6272 -0.628 0.0371 0.7774 -0.0043 -3.0E-4 0.0046 -2.298 -0.139 2.437 -0.82 -0.049 0.87 -0.767 -0.046 0.813 20 H 1 0.0102 -0.4588 0.8885 0.7671 -0.5664 -0.3012 0.6414 0.6846 0.3462 -0.0043 -3.0E-4 0.0046 -2.298 -0.144 2.442 -0.82 -0.051 0.871 -0.766 -0.048 0.814 21 H 1 PT13599.100S 2023-08-22T10:31:39.000 -10.14899 -10.14649 -10.14647 -10.14645 -6.77214 -4.80904 -4.78955 -4.78951 -1.85592 -1.85127 -1.85120 -1.83672 -1.83672 -0.85807 -0.77462 -0.74417 -0.72392 -0.67726 -0.66595 -0.61000 -0.56838 -0.56259 -0.47005 -0.45289 -0.41097 -0.40529 -0.40525 -0.40257 -0.38683 -0.38599 -0.38357 -0.35141 -0.34716 -0.33333 -0.32847 -0.32695 -0.23861 -0.22899 -0.22737 -0.22591 -0.20967 -0.02828 -0.02590 -0.02126 0.06326 0.07621 0.08052 0.08773 0.10573 0.10937 0.12022 0.12081 0.12552 0.13969 0.14578 0.16330 0.18769 0.21309 0.22482 0.27215 0.28566 0.30714 0.31445 0.32959 0.35122 0.35310 0.35615 0.38298 0.39064 0.42343 0.43164 0.43470 0.43663 0.43799 0.46016 0.48104 0.48427 0.49985 0.50095 0.51088 0.52664 0.53694 0.54793 0.58433 0.59444 0.60053 0.60384 0.62705 0.63011 0.64732 0.65540 0.66169 0.67396 0.67911 0.68809 0.69638 0.70362 0.70439 0.70581 0.70829 0.73136 0.73353 0.73744 0.73901 0.75200 0.76749 0.77635 0.79350 0.80735 0.80988 0.84977 0.85269 0.88535 0.96374 0.96728 0.98029 1.07222 1.13708 1.13860 1.17695 1.18063 1.19057 1.22996 1.23372 1.23853 1.26248 1.31086 1.41026 1.47102 1.51098 1.56434 1.56630 1.57292 1.58873 1.59027 1.62428 1.62749 1.72095 1.73013 1.76830 1.78003 1.78500 1.78807 1.78848 1.80711 1.84371 1.84465 1.87010 1.87104 1.88948 1.88957 1.89807 1.89953 1.97277 1.97366 1.99420 2.02720 2.04907 2.05033 2.05941 2.07637 2.13189 2.14923 2.15868 2.18754 2.23600 2.25704 2.27707 2.32729 2.34171 2.35064 2.35594 2.39403 2.42548 2.44050 2.54334 2.54418 2.54497 2.54796 2.58331 2.60949 2.67016 2.68657 2.73230 2.74694 2.75832 2.77704 2.89163 2.93260 2.93535 2.97881 3.01166 3.05003 3.08601 3.08644 3.13032 3.14040 3.14255 3.15923 3.20190 3.21457 3.36789 3.68708 18.73765 18.80969 19.20178 56.37506 -10.18358 -10.15971 -10.15968 -10.14803 -10.14798 -10.14795 -10.14706 -10.14603 -10.14602 -6.77204 -4.80882 -4.78945 -4.78940 -1.85590 -1.85106 -1.85099 -1.83635 -1.83635 -0.84916 -0.77227 -0.73891 -0.72173 -0.66598 -0.66413 -0.60925 -0.55802 -0.55720 -0.46302 -0.44842 -0.40550 -0.40414 -0.40411 -0.40088 -0.38738 -0.38383 -0.38132 -0.34983 -0.33521 -0.33134 -0.32541 -0.32168 -0.23046 -0.22927 -0.22594 -0.22220 -0.08783 -0.02284 -0.01326 -0.00808 0.06349 0.07948 0.07957 0.08964 0.10647 0.11031 0.12118 0.12135 0.12629 0.13837 0.14777 0.16881 0.19668 0.21680 0.22472 0.28167 0.29146 0.30752 0.31842 0.33731 0.35169 0.35904 0.36341 0.39069 0.39994 0.42400 0.42978 0.43572 0.43678 0.44081 0.46365 0.48022 0.48309 0.50216 0.50262 0.52283 0.52674 0.53840 0.55667 0.59524 0.59708 0.60097 0.60980 0.62982 0.63951 0.65305 0.66331 0.66554 0.67270 0.68380 0.69142 0.70110 0.70134 0.70517 0.70638 0.70747 0.73312 0.73361 0.74370 0.74683 0.75500 0.77612 0.78761 0.80268 0.81032 0.81907 0.85257 0.86120 0.90391 0.96794 0.98430 0.99401 1.11898 1.14229 1.15656 1.18132 1.18797 1.19071 1.23177 1.23643 1.24386 1.26195 1.31514 1.41031 1.49995 1.51596 1.57219 1.57810 1.58958 1.58972 1.59508 1.62354 1.62690 1.72594 1.73905 1.76798 1.78617 1.78853 1.78855 1.79674 1.82215 1.84640 1.84899 1.87004 1.87818 1.89011 1.89160 1.89941 1.90396 1.97699 2.00076 2.04857 2.05323 2.05349 2.07662 2.07838 2.08410 2.13524 2.14990 2.17569 2.19029 2.24195 2.25901 2.28066 2.32943 2.35783 2.35863 2.37932 2.40083 2.43962 2.45166 2.54359 2.54676 2.54767 2.55972 2.58701 2.61090 2.67423 2.69970 2.73815 2.75173 2.76529 2.79550 2.89378 2.93398 2.93749 2.98044 3.01815 3.07653 3.08843 3.08888 3.13196 3.14113 3.14365 3.17250 3.21917 3.22533 3.38653 3.70302 18.73817 18.81029 19.20073 56.37537 3.27483317e-01 -6.10278624e-05 -1.38095728e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8324 -0.0002 -0.0351 0.8331 -72.6106 -78.7321 -88.0741 0.7586 0.2155 -0.0075 7.1950 1.0735 -8.2685 0.7586 0.2155 -0.0075 308.3273 -215.5790 8.7018 90.1825 -66.3072 0.2214 122.5928 -80.5578 3.4683 0.1087 -3822.5102 -1341.3959 -128.8235 281.6325 -8.7785 246.3204 8.4831 -31.1709 6.8123 -842.7199 -771.0391 -262.4194 0.1640 -4.0466 111.5863 0 -646.1635944 0.766564 0. 0.750155 7.538E-9 5.84E-7 5.3493007,0.7981276,-6.1474282,0.5639872,0.1602492,-0.0055774 C01 [X(C9H12I1)] 0.3274833 -0.000061 -0.0138096 0.000000393 -0.000000556 -0.000000760 0.000000747 0.000000135 0.000000137 -0.000002313 -0.000000243 -0.000000773 0.000000658 0.000000180 -0.000000234 0.000000456 0.000000323 -0.000000658 -0.000000299 -0.000000141 -0.000000875 0.000000213 -0.000000092 -0.000000895 0.000000110 -0.000000032 -0.000000830 0.000000047 -0.000000109 -0.000001080 -0.000000082 0.000000138 0.000000102 -0.000000205 0.000000036 0.000000024 0.000000105 0.000000010 0.000000170 -0.000000100 0.000000006 -0.000000227 0.000000144 -0.000000075 0.000000007 0.000000256 0.000000066 -0.000000069 -0.000000145 0.000000017 0.000000086 0.000000133 -0.000000099 -0.000000333 0.000000011 -0.000000035 0.000000975 -0.000000039 0.000000886 0.000001226 0.000000489 -0.000000366 0.000001561 -0.000000277 0.000000263 0.000001507 -0.000000301 -0.000000312 0.000000937 235.00077 AuxInfo=1/0/N:10,14,6,5,1,3,4,2;19,18/E:(1,2)(4,5)(7,8);/CRV:3.3,4.3,5.3,6.2,7.3,8.3;/rA:22C3C3C2C3C3C3HHHCHHHCHHHICHHH/rB:s1;s2;s3;s4;s1s5;s1;s5;s6;s4;s10;s10;s10;s2;s14;s14;s14;;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CHEM-DN701 DJN MeI + Xy rad ES64L-G16RevC.01 UMN15L def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UMN15L/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.00077 AuxInfo=1/0/N:10,14,6,5,1,3,4,2;19,18/E:(1,2)(4,5)(7,8);/CRV:3.3,4.3,5.3,6.2,7.3,8.3;/rA:22C3C3C2C3C3C3HHHCHHHCHHHICHHH/rB:s1;s2;s3;s4;s1s5;s1;s5;s6;s4;s10;s10;s10;s2;s14;s14;s14;;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; MeI + Xy rad Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 12 12 1 1 1 12 1 1 1 12 1 1 1 127 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 5 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5830.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/g16/l101.exe) Structure from the checkpoint file: "MeI_Xyrad_r.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 14 14 14 18 19 19 19 2 6 7 3 14 4 18 5 10 6 8 9 11 12 13 15 16 17 19 20 21 22 1.4172 1.4054 1.1048 1.389 1.5125 1.389 3.2611 1.4172 1.5125 1.4054 1.1048 1.1023 1.1105 1.1108 1.1082 1.1108 1.1105 1.1082 2.1683 1.1047 1.1047 1.1047 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 11 11 12 2 2 2 15 15 16 18 18 18 20 20 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 14 14 14 14 14 14 19 19 19 19 19 19 6 7 7 3 14 14 4 18 18 5 10 10 6 8 8 5 9 9 11 12 13 12 13 13 15 16 17 16 17 17 20 21 22 21 22 22 120.6022 119.059 120.3388 114.6014 122.633 122.7655 128.5463 115.6957 115.6921 114.6018 122.7643 122.6338 120.6017 119.0591 120.3391 121.0465 119.4768 119.4767 111.0921 111.0301 110.9485 106.585 108.5661 108.4677 111.0307 111.0928 110.948 106.584 108.4677 108.5663 108.1587 108.1625 108.1624 110.7556 110.7603 110.7307 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 3 3 18 18 19 19 12 12 -1 -2 179.9164 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.3519 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 6 6 7 7 2 2 7 7 1 1 14 14 1 1 1 3 3 3 2 2 18 18 2 2 2 4 4 4 3 3 10 10 3 3 3 5 5 5 4 4 8 8 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 14 14 14 14 14 14 4 4 4 4 19 19 19 19 19 19 5 5 5 5 10 10 10 10 10 10 6 6 6 6 3 14 3 14 5 9 5 9 4 18 4 18 15 16 17 15 16 17 5 10 5 10 20 21 22 20 21 22 6 8 6 8 11 12 13 11 12 13 1 9 1 9 0.0164 -179.8585 -179.9296 0.1954 0.0145 -179.9414 179.9599 0.004 -0.0541 -176.9463 179.8206 2.9284 118.7208 -122.8514 -1.9819 -61.144 57.2839 178.1533 0.054 -179.8205 176.9462 -2.9283 85.697 -154.3459 -34.2709 -91.499 28.4581 148.5331 -0.0161 179.93 179.8586 -0.1953 -57.285 61.1433 -178.1541 122.8505 -118.7212 1.9814 -0.0147 179.9413 -179.9602 -0.0042 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00001 0.00003 0.00117 0.00236 0.00673 0.00989 0.01472 0.01518 0.01605 0.01847 0.01929 0.01951 0.02491 0.02507 0.02837 0.05261 0.05532 0.05536 0.05672 0.05709 0.05915 0.06263 0.08705 0.10920 0.11644 0.12070 0.12185 0.12252 0.12334 0.12343 0.14147 0.14505 0.14533 0.14612 0.16301 0.17508 0.17850 0.18957 0.19112 0.19655 0.31115 0.32703 0.32854 0.34048 0.34049 0.34126 0.34150 0.34737 0.34765 0.35349 0.35541 0.35562 0.35794 0.35799 0.36112 0.43131 0.43446 0.47331 0.49847 0.52347 Angle between quadratic step and forces= 87.75 degrees. 1 2 3 0.00151745 0.00000268 0.00000000 0.00000259 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 2.67805 2.65590 2.08786 2.62489 2.85818 2.62489 6.16251 2.67805 2.85818 2.65590 2.08786 2.08311 2.09854 2.09906 2.09427 2.09906 2.09854 2.09427 4.09748 2.08765 2.08764 2.08764 2.10491 2.07797 2.10031 2.00017 2.14035 2.14266 2.24356 2.01927 2.01921 2.00018 2.14264 2.14036 2.10490 2.07797 2.10031 2.11266 2.08526 2.08526 1.93892 1.93784 1.93642 1.86026 1.89484 1.89312 1.93785 1.93894 1.93641 1.86024 1.89312 1.89484 1.88773 1.88779 1.88779 1.93305 1.93313 1.93261 3.14013 3.14773 0.00029 -3.13912 -3.14036 0.00341 0.00025 -3.14057 3.14089 0.00007 -0.00094 -3.08830 3.13846 0.05111 2.07207 -2.14416 -0.03459 -1.06716 0.99979 3.10936 0.00094 -3.13846 3.08829 -0.05111 1.49570 -2.69384 -0.59814 -1.59696 0.49669 2.59239 -0.00028 3.14037 3.13912 -0.00341 -0.99981 1.06715 -3.10938 2.14415 -2.07208 0.03458 -0.00026 3.14057 -3.14090 -0.00007 -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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 -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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 -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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00000 0.00000 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 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00008 -0.00001 -0.00004 -0.00002 -0.00005 -0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00085 0.00005 -0.00082 0.00057 0.00057 0.00055 0.00054 0.00054 0.00051 -0.00002 -0.00006 0.00085 0.00081 0.00448 0.00452 0.00450 0.00370 0.00374 0.00371 0.00001 0.00002 0.00004 0.00006 -0.00052 -0.00052 -0.00050 -0.00056 -0.00056 -0.00053 0.00001 0.00002 -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 0.00000 -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 0.00000 0.00002 -0.00000 0.00000 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 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00008 -0.00001 -0.00004 -0.00002 -0.00005 -0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00085 0.00005 -0.00082 0.00057 0.00057 0.00055 0.00054 0.00054 0.00051 -0.00002 -0.00006 0.00085 0.00081 0.00448 0.00452 0.00450 0.00370 0.00374 0.00371 0.00001 0.00002 0.00004 0.00006 -0.00052 -0.00052 -0.00050 -0.00056 -0.00056 -0.00053 0.00001 0.00002 -0.00001 0.00000 2.67805 2.65590 2.08786 2.62489 2.85818 2.62489 6.16249 2.67805 2.85818 2.65590 2.08786 2.08311 2.09855 2.09906 2.09427 2.09905 2.09855 2.09427 4.09748 2.08765 2.08764 2.08764 2.10490 2.07797 2.10031 2.00017 2.14035 2.14266 2.24356 2.01927 2.01923 2.00017 2.14264 2.14036 2.10490 2.07797 2.10031 2.11266 2.08526 2.08526 1.93892 1.93785 1.93642 1.86026 1.89482 1.89313 1.93786 1.93893 1.93641 1.86024 1.89313 1.89483 1.88773 1.88779 1.88779 1.93306 1.93312 1.93262 3.14017 3.14765 0.00028 -3.13916 -3.14039 0.00336 0.00025 -3.14059 3.14090 0.00007 -0.00092 -3.08914 3.13852 0.05029 2.07264 -2.14359 -0.03404 -1.06663 1.00033 3.10988 0.00092 -3.13852 3.08914 -0.05029 1.50018 -2.68932 -0.59364 -1.59326 0.50042 2.59610 -0.00028 3.14039 3.13917 -0.00335 -1.00033 1.06663 -3.10987 2.14359 -2.07263 0.03405 -0.00025 3.14058 -3.14091 -0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.008273 0.001517 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.009951e-10 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 14 14 14 18 19 19 19 2 6 7 3 14 4 18 5 10 6 8 9 11 12 13 15 16 17 19 20 21 22 1.4172 1.4054 1.1048 1.389 1.5125 1.389 3.2611 1.4172 1.5125 1.4054 1.1048 1.1023 1.1105 1.1108 1.1082 1.1108 1.1105 1.1082 2.1683 1.1047 1.1047 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 11 11 12 2 2 2 15 15 16 18 18 18 20 20 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 14 14 14 14 14 14 19 19 19 19 19 19 6 7 7 3 14 14 4 18 18 5 10 10 6 8 8 5 9 9 11 12 13 12 13 13 15 16 17 16 17 17 20 21 22 21 22 22 120.6022 119.059 120.3388 114.6014 122.633 122.7655 128.5463 115.6957 115.6921 114.6018 122.7643 122.6338 120.6017 119.0591 120.3391 121.0465 119.4768 119.4767 111.0921 111.0301 110.9485 106.585 108.5661 108.4677 111.0307 111.0928 110.948 106.584 108.4677 108.5663 108.1587 108.1625 108.1624 110.7556 110.7603 110.7307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 3 18 19 12 -1 179.9164 -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 6 6 7 7 2 2 7 7 1 1 14 14 1 1 1 3 3 3 2 2 18 18 2 2 2 4 4 4 3 3 10 10 3 3 3 5 5 5 4 4 8 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 14 14 14 14 14 14 4 4 4 4 19 19 19 19 19 19 5 5 5 5 10 10 10 10 10 10 6 6 6 3 14 3 14 5 9 5 9 4 18 4 18 15 16 17 15 16 17 5 10 5 10 20 21 22 20 21 22 6 8 6 8 11 12 13 11 12 13 1 9 1 0.0164 -179.8585 -179.9296 0.1954 0.0145 -179.9414 179.9599 0.004 -0.0541 -176.9463 179.8206 2.9284 118.7208 -122.8514 -1.9819 -61.144 57.2839 178.1533 0.054 -179.8205 176.9462 -2.9283 85.697 -154.3459 -34.2709 -91.499 28.4581 148.5331 -0.0161 179.93 179.8586 -0.1953 -57.285 61.1433 -178.1541 122.8505 -118.7212 1.9814 -0.0147 179.9413 -179.9602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 7151 DFT=T Ex+Corr=MN15L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 0.000000 1.417164 0.000000 2.361513 1.389034 0.000000 2.851750 2.502688 1.389034 0.000000 2.447029 2.851759 2.361519 1.417165 0.000000 1.405441 2.451837 2.711420 2.451832 1.405441 0.000000 1.104846 2.179457 3.373199 3.956577 3.447124 2.182802 0.000000 3.447126 3.956586 3.373206 2.179460 1.104846 2.182804 4.357114 0.000000 2.171429 3.446030 3.813755 3.446026 2.171428 1.102335 2.505947 2.505950 0.000000 4.363788 3.873679 2.547737 1.512484 2.570552 3.854815 5.468629 2.786506 4.739825 0.000000 4.866009 4.206416 2.868056 2.174789 3.316952 4.508417 5.949648 3.581616 5.426530 1.110502 0.000000 4.863952 4.222662 2.891529 2.174217 3.293299 4.490249 5.947553 3.544049 5.400586 1.110776 1.780793 0.000000 4.889325 4.672188 3.453986 2.171264 2.677912 4.079144 5.974697 2.429067 4.770536 1.108242 1.801423 1.800532 0.000000 2.570541 1.512483 2.547750 3.873688 4.363797 3.854811 2.786485 5.468637 4.739815 5.081663 5.249473 5.276426 5.998320 0.000000 3.293293 2.174222 2.891559 4.222691 4.863975 4.490254 3.544029 5.947576 5.400583 5.276447 5.503993 5.235877 6.248862 1.110774 0.000000 3.316954 2.174795 2.868077 4.206439 4.866034 4.508430 3.581607 5.949675 5.426539 5.249482 5.180155 5.503977 6.218552 1.110500 1.780778 0.000000 2.677885 2.171256 3.453989 4.672182 4.889314 4.079120 2.429027 5.974684 4.770503 5.998309 6.218530 6.248834 6.838623 1.108241 1.800531 1.801424 0.000000 5.419392 4.061036 3.261058 4.060973 5.419349 5.970763 6.228229 6.228159 7.072801 3.987752 3.664350 3.655514 5.074197 3.987913 3.655715 3.664521 5.074371 0.000000 7.547157 6.160023 5.429338 6.160035 7.547169 8.138490 8.293740 8.293757 9.240316 5.825215 5.355241 5.333244 6.834363 5.825221 5.333266 5.355234 6.834377 2.168295 0.000000 7.932154 6.563928 5.865441 6.584184 7.948553 8.527828 8.658299 8.685033 9.618221 6.246019 5.934695 5.588284 7.234783 6.202609 5.538258 5.888087 7.184358 2.723048 1.104734 0.000000 8.106382 6.760584 5.869679 6.405363 7.819250 8.556456 8.929402 8.461207 9.652691 5.833127 5.231747 5.362805 6.754745 6.597116 6.208430 6.087008 7.642424 2.723100 1.104731 1.818205 0.000000 7.828908 6.416330 5.869835 6.751312 8.099670 8.558076 8.476425 8.917908 9.654662 6.576650 6.050635 6.199025 7.618646 5.856315 5.403740 5.242192 6.781704 2.723101 1.104732 1.818257 1.817930 0.000000 1.7094975 0.3632049 0.3013628 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 222 222 222 222 222 MxSgAt= 22 MxSgA2= 22. 1 open 1 1 1 -646.163594388098 -646.163594388 1 0.7666 4.570514191242e+02 -2.633686396875e+03 9.309125178160e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 12079595520 LenX= 12079485565 LenY= 12079435395 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. Fock matrices will be formed incrementally for 20 cycles. 0.7666 Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 6599 words used for storage of precomputed grid. Keep J ints in memory in canonical form, NReq=292678039. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 12079595520 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.20D-14 1.45D-09 XBig12= 5.05D+02 8.24D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.20D-14 1.45D-09 XBig12= 1.07D+02 2.92D+00. 66 vectors produced by pass 2 Test12= 2.20D-14 1.45D-09 XBig12= 1.14D+00 2.43D-01. 66 vectors produced by pass 3 Test12= 2.20D-14 1.45D-09 XBig12= 1.91D-02 3.08D-02. 66 vectors produced by pass 4 Test12= 2.20D-14 1.45D-09 XBig12= 1.39D-04 1.80D-03. 66 vectors produced by pass 5 Test12= 2.20D-14 1.45D-09 XBig12= 4.33D-07 6.29D-05. 34 vectors produced by pass 6 Test12= 2.20D-14 1.45D-09 XBig12= 9.02D-10 2.67D-06. 7 vectors produced by pass 7 Test12= 2.20D-14 1.45D-09 XBig12= 2.75D-12 1.46D-07. 2 vectors produced by pass 8 Test12= 2.20D-14 1.45D-09 XBig12= 8.60D-15 9.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 439 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.538 -0.009 137.696 1.823 0.171 72.802 290.096 -0.016 233.793 3.439 0.301 119.159 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C H H H C H H H C H H H I C H H H 13 13 13 13 13 13 1 1 1 13 1 1 1 13 1 1 1 127 13 1 1 1 0.04899 0.00017 0.50319 0.00017 0.04899 -0.01058 0.00318 0.00317 0.00128 0.03183 -0.00074 -0.00085 0.00040 0.03183 -0.00085 -0.00074 0.00040 0.00015 0.03140 -0.00044 -0.00045 -0.00045 55.07835 0.19153 565.68711 0.19219 55.07737 -11.89120 14.19201 14.19178 5.73924 35.78740 -3.31585 -3.79264 1.79450 35.78433 -3.79293 -3.31615 1.79359 0.13516 35.29927 -1.94994 -2.00490 -2.01047 19.65332 0.06834 201.85123 0.06858 19.65297 -4.24308 5.06406 5.06398 2.04790 12.76983 -1.18318 -1.35331 0.64032 12.76874 -1.35341 -1.18329 0.64000 0.04823 12.59566 -0.69579 -0.71540 -0.71739 18.37216 0.06389 188.69291 0.06411 18.37183 -3.96648 4.73395 4.73387 1.91440 11.93739 -1.10605 -1.26509 0.59858 11.93637 -1.26518 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