Gaussian 16 GINC-KIMIK2194 ASOLE Title Card Required AM64L-G16RevA.03 20-Jul-2025 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 UB3LYP Gen FOpt #p scf=qc geom=checkpoint guess=read opt freq b3lyp/gen EmpiricalDispersion=GD3BJ pseudo=read scrf=(solvent=acetonitrile,pcm) nosymm pop=(Orbitals=20) 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 0 418.3576999999999 AuxInfo=1/0/N:3,8,4,9,2,7,5,10,1,6,20,19;22,25;23,26;24,27;21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11-1,12-1;3*1.1,2.1;/rA:27nC3C3C3C3C3C3C3C3C3C3HHHHHHHHNNReC2C2C2O1O1O1/rB:s1;s2;s3;s4;s1;s6;s7;s8;s9;s2;s3;s4;s5;s7;s8;s9;s10;s6s10;s1s5;s19s20;s21;s21;s21;s22;s23;s24;/rC:-2.3103,.2457,.04;-.8424,.3071,-.0617;-.184,1.5833,-.2033;-.9665,2.7097,-.2402;-2.4081,2.6196,-.1304;-2.9996,-.964,.1087;-2.386,-2.2702,.068;-3.1712,-3.3976,.0783;-4.5844,-3.2587,.1245;-5.1278,-1.9629,.1726;-.2697,-.6161,-.0387;.9023,1.6341,-.2796;-.5293,3.7045,-.352;-3.0369,3.5035,-.1995;-1.302,-2.3549,.0182;-2.7148,-4.3885,.048;-5.2442,-4.126,.1351;-6.2103,-1.815,.2158;-4.4012,-.8554,.1832;-3.0757,1.4019,.0488;-5.177,1.3093,.4372;-5.5547,.9012,2.2965;-6.7763,.7036,-.5893;-5.5993,3.1513,.3629;-6.0663,.9032,3.3657;-7.953,.7954,-.7923;-5.922,4.2864,.3528;/R:/0/N:3,8,4,9,2,7,5,10,22,23,24,1,6,20,19,25,26,27,21/E:(1,2)(3,4)(5,6)(7,8)(9,10,11)(12,13)(14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,12.3,13.3,16.1,17.1,18.1,19.5 g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-100229.inp" -scrdir="/scratch/" nprocshared=24 mem=20GB chk=re-bpy-3co-1vac-2e_M5.chk #p scf=qc geom=checkpoint guess=read opt freq b3lyp/gen EmpiricalDispe 1/18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=2,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,8=3,38=6,53=2/8 6/7=2,8=2,9=2,10=2,28=1,96=20/1 7/30=1/1,2,3,16 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=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=2,74=-5,82=7,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,38=5,53=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=1,96=20/1 99/9=1/99 Title Card Required 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 23 24 25 26 27 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14 14 187 12 12 12 16 16 16 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 14.0030740 14.0030740 186.9560000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 2 2 5 0 0 0 0 0 0 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 1099.5000000 3.6000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Berny optimization. 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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 19 20 21 21 21 22 23 24 2 6 20 3 11 4 12 5 13 14 20 7 19 8 15 9 16 10 17 18 19 21 21 22 23 24 25 26 27 1.4728 1.394 1.3867 1.4429 1.0867 1.372 1.0902 1.4486 1.0923 1.0869 1.4002 1.4437 1.4078 1.3739 1.0885 1.4208 1.0914 1.4059 1.0898 1.0934 1.3247 2.3135 2.1388 1.9407 1.9946 1.8912 1.1853 1.1977 1.1802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 14 1 1 7 6 6 8 7 7 9 8 8 10 9 9 18 6 6 10 1 1 5 19 19 19 20 20 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 19 19 19 20 20 20 21 21 21 21 21 21 21 21 6 20 20 3 11 11 4 12 12 5 13 13 14 20 20 7 19 19 8 15 15 9 16 16 10 17 17 18 19 19 10 21 21 5 21 21 20 22 23 22 24 23 24 24 122.1717 121.0527 116.7667 119.8966 119.2323 120.8683 117.9386 120.1794 121.8818 120.9614 121.4724 117.5661 121.3526 122.5687 116.0717 125.0014 115.3355 119.6352 119.9546 119.6702 120.3717 119.2398 120.3912 120.3687 118.405 121.6505 119.9404 120.5791 123.9729 115.4447 118.7627 114.3227 126.8159 117.4613 120.4854 121.9586 72.0097 88.4946 85.883 111.9832 99.7939 105.8507 101.4765 95.536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 19 20 21 21 21 19 20 21 21 21 21 21 22 23 24 21 21 22 23 24 24 23 25 26 27 24 23 25 26 27 20 19 8 9 4 20 19 8 9 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 171.8036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 157.8927 196.0601 202.6311 183.1764 172.554 219.7299 190.4644 155.7872 181.3966 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 6 6 20 20 2 2 20 20 2 2 6 6 1 1 11 11 2 2 12 12 3 3 13 13 4 4 14 14 1 1 19 19 1 1 7 7 6 6 15 15 7 7 16 16 8 8 17 17 9 9 18 18 6 6 6 10 10 10 1 1 1 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 19 19 19 19 19 19 20 20 20 20 20 20 2 2 2 2 6 6 6 6 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 20 20 20 20 7 7 7 7 19 19 19 19 8 8 8 8 9 9 9 9 10 10 10 10 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 3 11 3 11 7 19 7 19 5 21 5 21 4 12 4 12 5 13 5 13 14 20 14 20 1 21 1 21 8 15 8 15 10 21 10 21 9 16 9 16 10 17 10 17 18 19 18 19 6 21 6 21 20 22 23 20 22 23 19 22 24 19 22 24 176.6253 -2.7722 -2.2552 178.3473 -1.0497 -179.113 177.8761 -0.1872 4.0718 -172.4595 -174.8668 8.6019 -0.0981 -179.9643 179.2894 -0.5768 0.4481 -179.6106 -179.6881 0.2532 -177.4695 1.5293 2.5869 -178.4143 -3.7781 172.6987 175.2701 -8.2531 -176.8404 2.4851 1.1457 -179.5288 176.1216 -7.2428 -2.0533 174.5824 0.2138 -179.9854 -179.1069 0.6939 -0.6708 -179.9371 179.5284 0.2621 -179.5899 -0.2839 -0.3107 178.9953 1.6498 -174.52 -179.0119 4.8182 8.5036 -105.2152 148.7737 -175.1808 71.1004 -34.9107 -9.105 71.6372 178.341 174.5229 -104.7349 1.9689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 16 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00346 0.00630 0.01019 0.01136 0.01359 0.01512 0.01590 0.01630 0.01727 0.01820 0.01866 0.01898 0.01924 0.02038 0.02056 0.02103 0.02148 0.02173 0.02206 0.02349 0.04287 0.04605 0.05393 0.05607 0.06600 0.08775 0.09314 0.11138 0.12178 0.13120 0.14646 0.14901 0.15920 0.15995 0.16002 0.16003 0.16013 0.16066 0.16322 0.17280 0.18983 0.21158 0.21516 0.22131 0.22418 0.23381 0.23901 0.24399 0.24795 0.25221 0.27569 0.33276 0.34408 0.34566 0.34669 0.34830 0.34845 0.34895 0.35108 0.35239 0.35515 0.37470 0.38038 0.40369 0.41732 0.43103 0.43454 0.44841 0.47388 0.47855 0.49263 0.58245 1.07314 1.13541 1.15770 -7.72931402e-09 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 2.68931 2.69429 2.65099 2.59944 2.05998 2.69534 2.06294 2.60723 2.05911 2.06183 2.56544 2.69401 2.61096 2.60652 2.05963 2.67727 2.06406 2.62675 2.05995 2.06625 2.53173 4.44757 4.12317 3.64356 3.74803 3.57915 2.23320 2.26013 2.23216 2.16969 2.08026 2.03299 2.11179 2.07921 2.09218 2.07876 2.09962 2.10479 2.06045 2.12735 2.09539 2.10785 2.16716 2.00814 2.17731 2.01825 2.08747 2.09550 2.09311 2.09456 2.08555 2.09488 2.10275 2.05368 2.12650 2.10301 2.11327 2.16279 2.00712 2.08128 2.01239 2.18409 2.06720 2.09371 2.11796 1.24555 1.54518 1.50004 1.89591 1.73526 1.83275 1.78871 1.68305 2.98081 2.74558 3.36169 3.52116 3.21861 2.99297 3.75933 3.28288 2.74919 3.18069 3.09170 -0.04728 -0.02536 3.11884 -0.00207 -3.12473 3.11560 -0.00706 0.04270 -3.00056 -3.07626 0.16367 -0.00480 -3.14062 3.13416 -0.00165 0.01703 -3.12672 -3.13035 0.00908 3.13373 0.00139 -0.00574 -3.13808 -0.03156 3.01027 3.11881 -0.12255 -3.12306 0.01305 -0.00111 3.13500 3.11262 -0.13500 -0.01107 3.02449 0.00938 -3.13662 -3.12672 0.01046 -0.00567 3.13715 3.14035 -0.00002 3.13692 -0.00699 -0.00588 3.13340 0.01542 -3.00890 -3.12836 0.13051 0.16070 -1.76324 2.68456 -3.09406 1.26519 -0.57020 -0.16984 1.25827 3.12038 3.07301 -1.78206 0.08004 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -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 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00003 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00001 0.00000 -0.00000 0.00000 0.00003 -0.00000 0.00001 -0.00003 -0.00001 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00011 0.00009 -0.00002 0.00008 0.00003 -0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00000 -0.00002 -0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00002 0.00003 -0.00003 -0.00001 0.00001 0.00003 -0.00003 0.00003 0.00001 -0.00010 0.00003 -0.00001 0.00002 -0.00002 -0.00026 0.00026 0.00002 -0.00007 -0.00009 0.00003 -0.00014 0.00010 0.00005 -0.00005 0.00005 -0.00005 -0.00010 -0.00008 -0.00010 -0.00008 0.00003 0.00003 0.00004 0.00003 -0.00009 -0.00010 0.00001 -0.00000 0.00004 0.00003 0.00006 0.00004 -0.00011 0.00004 -0.00010 0.00006 -0.00008 -0.00008 0.00006 0.00007 0.00002 -0.00000 -0.00001 -0.00003 -0.00001 0.00008 0.00001 0.00011 0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00011 -0.00001 -0.00011 -0.00005 -0.00007 0.00004 0.00004 0.00002 0.00013 0.00001 0.00004 0.00008 -0.00000 0.00003 0.00007 0.00002 -0.00002 -0.00003 0.00001 0.00000 -0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00003 -0.00002 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00009 0.00011 -0.00003 0.00008 0.00003 -0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00000 -0.00003 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00002 -0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00002 0.00004 -0.00002 -0.00001 0.00000 0.00004 -0.00003 0.00003 0.00002 -0.00011 0.00002 -0.00001 0.00002 -0.00003 -0.00024 0.00025 0.00003 -0.00008 -0.00009 0.00003 -0.00012 0.00009 0.00004 -0.00005 0.00004 -0.00005 -0.00012 -0.00009 -0.00012 -0.00009 0.00004 0.00003 0.00004 0.00003 -0.00008 -0.00009 0.00001 -0.00000 0.00004 0.00003 0.00006 0.00005 -0.00010 0.00004 -0.00009 0.00005 -0.00008 -0.00007 0.00005 0.00006 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00010 0.00002 0.00012 0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00013 -0.00002 -0.00013 -0.00006 -0.00008 0.00003 0.00005 0.00003 0.00014 0.00002 0.00005 0.00009 0.00001 0.00004 0.00008 2.68933 2.69427 2.65096 2.59945 2.05999 2.69534 2.06295 2.60726 2.05911 2.06184 2.56541 2.69399 2.61100 2.60653 2.05963 2.67727 2.06406 2.62675 2.05994 2.06625 2.53172 4.44748 4.12328 3.64354 3.74810 3.57918 2.23319 2.26013 2.23215 2.16971 2.08023 2.03300 2.11179 2.07922 2.09217 2.07877 2.09960 2.10479 2.06042 2.12736 2.09540 2.10784 2.16716 2.00815 2.17730 2.01826 2.08747 2.09552 2.09310 2.09455 2.08554 2.09487 2.10277 2.05368 2.12651 2.10299 2.11325 2.16281 2.00712 2.08125 2.01241 2.18412 2.06723 2.09369 2.11795 1.24555 1.54522 1.50000 1.89594 1.73528 1.83264 1.78873 1.68305 2.98083 2.74555 3.36145 3.52141 3.21865 2.99289 3.75923 3.28291 2.74908 3.18079 3.09174 -0.04733 -0.02533 3.11879 -0.00219 -3.12482 3.11548 -0.00715 0.04274 -3.00053 -3.07623 0.16370 -0.00488 -3.14071 3.13418 -0.00166 0.01707 -3.12669 -3.13030 0.00913 3.13363 0.00143 -0.00583 -3.13803 -0.03164 3.01020 3.11886 -0.12249 -3.12305 0.01305 -0.00112 3.13497 3.11262 -0.13491 -0.01105 3.02461 0.00939 -3.13663 -3.12671 0.01047 -0.00567 3.13714 3.14036 -0.00001 3.13693 -0.00698 -0.00587 3.13341 0.01540 -3.00903 -3.12838 0.13037 0.16063 -1.76332 2.68459 -3.09401 1.26522 -0.57006 -0.16982 1.25832 3.12047 3.07302 -1.78202 0.08012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.000664 0.000120 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.106817e-09 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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 19 20 21 21 21 22 23 24 2 6 20 3 11 4 12 5 13 14 20 7 19 8 15 9 16 10 17 18 19 21 21 22 23 24 25 26 27 1.4231 1.4258 1.4028 1.3756 1.0901 1.4263 1.0917 1.3797 1.0896 1.0911 1.3576 1.4256 1.3817 1.3793 1.0899 1.4167 1.0923 1.39 1.0901 1.0934 1.3397 2.3536 2.1819 1.9281 1.9834 1.894 1.1818 1.196 1.1812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 14 1 1 7 6 6 8 7 7 9 8 8 10 9 9 18 6 6 10 1 1 5 19 19 19 20 20 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 19 19 19 20 20 20 21 21 21 21 21 21 21 21 6 20 20 3 11 11 4 12 12 5 13 13 14 20 20 7 19 19 8 15 15 9 16 16 10 17 17 18 19 19 10 21 21 5 21 21 20 22 23 22 24 23 24 24 124.3141 119.1902 116.4819 120.9966 119.1298 119.8734 119.104 120.2994 120.5957 118.0551 121.8879 120.0568 120.7711 124.1692 115.0578 124.7509 115.6374 119.6029 120.0634 119.9266 120.0093 119.4933 120.0276 120.4785 117.667 121.8394 120.4935 121.0815 123.9186 114.9997 119.2484 115.3012 125.1394 118.4416 119.9608 121.3503 71.3645 88.532 85.9457 108.6278 99.4232 105.0087 102.4854 96.4318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 A46 A47 A48 A49 A50 A51 A52 A53 19 20 21 21 21 19 20 21 21 21 21 22 23 24 21 21 22 23 24 23 25 26 27 24 23 25 26 20 19 8 9 4 20 19 8 9 -1 -1 -1 -1 -1 -2 -2 -2 -2 170.7877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 157.3102 192.6107 201.7478 184.413 171.4845 215.3935 188.0952 157.5171 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 6 6 20 20 2 2 20 20 2 2 6 6 1 1 11 11 2 2 12 12 3 3 13 13 4 4 14 14 1 1 19 19 1 1 7 7 6 6 15 15 7 7 16 16 8 8 17 17 9 9 18 18 6 6 6 10 10 10 1 1 1 5 5 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 19 19 19 19 19 19 20 20 20 20 20 2 2 2 2 6 6 6 6 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 20 20 20 20 7 7 7 7 19 19 19 19 8 8 8 8 9 9 9 9 10 10 10 10 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 3 11 3 11 7 19 7 19 5 21 5 21 4 12 4 12 5 13 5 13 14 20 14 20 1 21 1 21 8 15 8 15 10 21 10 21 9 16 9 16 10 17 10 17 18 19 18 19 6 21 6 21 20 22 23 20 22 23 19 22 24 19 22 177.1414 -2.7091 -1.4533 178.6962 -0.1187 -179.0337 178.5106 -0.4043 2.4464 -171.9192 -176.2568 9.3776 -0.2751 -179.9441 179.5744 -0.0947 0.9759 -179.1479 -179.356 0.5201 179.5495 0.0798 -0.329 -179.7987 -1.8083 172.4755 178.6946 -7.0216 -178.9383 0.7474 -0.0634 179.6223 178.3403 -7.7351 -0.6344 173.2902 0.5374 -179.7152 -179.1481 0.5993 -0.3248 179.7452 179.9289 -0.0011 179.7323 -0.4004 -0.3367 179.5306 0.8833 -172.3971 -179.2421 7.4775 9.2073 -101.0261 153.8138 -177.2766 72.49 -32.6701 -9.7311 72.0936 178.7843 176.0707 -102.1046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 21 lanl2dz F 1 1.00 8.6900000000e-01 1.0000000000e+00 1 2 3 4 5 6 7 8 9 10 22 23 24 25 26 27 19 20 11 12 13 14 15 16 17 18 cc-pVDZ 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 75 15 G and up 1 2 2 2 2 2 1833.8143836 414.0589456 59.0349540 11.9177094 3.6531764 1.2764184 -0.14971040 -1669.25557810 -346.66611290 -96.66848920 -11.07385670 -0.57985520 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - G 0 1 2 2 2 2 2 247.0023085 631.7195767 249.2800441 84.2947315 23.0407912 4.2997111 4.0974390 3.14971040 45.29699690 1116.42795850 793.64190650 318.20991930 586.31050250 -475.69041640 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - G 0 1 2 2 2 193.6897726 56.9308394 18.7227602 3.7340020 3.5127483 2.14971040 64.22957360 218.85046070 344.41891680 -260.47272670 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - G 0 1 2 2 2 126.2340824 80.7090826 42.5529714 13.4074494 3.6904228 3.14971040 46.57148680 304.38345950 157.15896520 48.57012110 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F - G 0 1 2 2 2 112.7786459 56.7815968 28.5831966 8.5734158 2.0892721 3.95696100 52.35867810 236.03408240 116.57872660 11.10505300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 8 No pseudopotential on this center. 26 8 No pseudopotential on this center. 27 8 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 37 454 IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 27 27 27 1.00e+00 60 F Grimme-D3(BJ) -0.0748249248 PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.472769 0.000000 2.523792 1.442923 0.000000 2.820584 2.412396 1.372042 0.000000 2.382019 2.793521 2.454747 1.448557 0.000000 1.393992 2.509695 3.809672 4.213239 3.639958 0.000000 2.517141 3.007019 4.446514 5.187393 4.893825 1.443652 0.000000 3.743778 4.378114 5.814759 6.500830 6.068941 2.439779 1.373919 0.000000 4.178402 5.172274 6.550972 6.988807 6.273366 2.788768 2.411050 1.420753 0.000000 3.582448 4.855246 6.095755 6.270593 5.337428 2.351871 2.760964 2.428084 1.405931 0.000000 2.216570 1.086713 2.207260 3.404054 3.879604 2.755938 2.688127 4.021037 5.062236 5.045806 0.000000 3.514381 2.202766 1.090204 2.156646 3.457225 4.703820 5.116365 6.483762 7.362495 7.036035 2.548572 0.000000 3.910101 3.424050 2.154222 1.092346 2.180836 5.301833 6.270566 7.589706 8.071934 7.317181 4.339732 2.518166 0.000000 3.346423 3.879654 3.438909 2.217697 1.086939 4.478280 5.816374 6.907947 6.944525 5.864472 4.965364 4.361027 2.520284 0.000000 2.789311 2.702604 4.099791 5.082282 5.098151 2.196497 1.088475 2.141186 3.406202 3.848975 2.022906 4.567246 6.119641 6.113757 0.000000 4.651846 5.056432 6.490830 7.316055 7.017098 3.436862 2.143834 1.091407 2.185768 3.423688 4.496355 7.033007 8.392448 7.902459 2.476431 0.000000 5.265776 6.250419 7.636494 8.072564 7.322360 3.877769 3.408508 2.198015 1.089834 2.166530 6.090586 8.433889 9.153356 7.949413 4.323377 2.544446 0.000000 4.414460 5.778901 6.931122 6.941061 5.851693 3.323327 3.854150 3.429272 2.176305 1.093417 6.065762 7.920323 7.941104 6.207197 4.941909 4.343931 2.506125 0.000000 2.367390 3.751888 4.886805 4.968484 4.018207 1.407768 2.464917 2.826074 2.410996 1.324692 4.144372 5.876966 6.005835 4.583366 3.446860 3.917303 3.377874 2.048166 0.000000 1.386651 2.489720 2.908323 2.498495 1.400182 2.367929 3.736343 4.800532 4.899282 3.943183 3.457480 3.998317 3.456392 2.116530 4.154610 5.801688 5.938663 4.494693 2.621120 0.000000 3.083280 4.476828 5.041285 4.488597 3.115346 3.164941 4.553928 5.129006 4.616874 3.283288 5.292939 6.129986 5.287748 3.130409 5.349518 6.219239 5.444123 3.298223 2.313484 2.138829 0.000000 4.005939 5.302886 5.963095 5.545876 4.329366 3.846334 5.006449 5.392729 4.792099 3.591172 5.973880 6.990470 6.334628 4.397822 5.820539 6.411120 5.480981 3.483853 2.980352 3.383538 1.940669 0.000000 4.533270 5.970506 6.661880 6.156254 4.791930 4.187067 5.343196 5.501083 4.584049 3.226180 6.661890 7.740966 6.934436 4.687668 6.300108 6.544547 5.118303 2.704024 2.944173 3.819547 1.994628 3.139948 0.000000 4.400489 5.558621 5.666094 4.692698 3.272588 4.874317 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1.93306 1.93463 1.94834 1.96675 1.98415 2.00016 2.00061 2.01552 2.01800 2.02555 2.03822 2.04737 2.07004 2.08379 2.10154 2.12795 2.13127 2.17824 2.20293 2.23603 2.24808 2.25717 2.30865 2.33636 2.35479 2.36763 2.38095 2.38863 2.39905 2.40848 2.42073 2.48010 2.48424 2.49417 2.50894 2.62172 2.62314 2.62472 2.62964 2.63281 2.63536 2.63770 2.64072 2.69702 2.71892 2.74158 2.77582 2.78589 2.82141 2.86726 2.90817 3.06687 3.07504 3.07956 3.08543 3.10482 3.10932 3.11903 3.39130 3.46763 3.48430 3.50345 3.52876 18.35394 -19.16342 -19.16141 -19.14395 -14.35343 -14.32827 -10.24776 -10.24672 -10.23613 -10.22370 -10.21594 -10.21387 -10.20761 -10.19921 -10.19775 -10.18930 -10.18412 -10.18379 -10.17231 -3.19263 -1.78716 -1.78332 -1.78261 -1.06531 -1.06048 -1.03408 -0.94064 -0.91241 -0.79232 -0.78555 -0.77681 -0.71641 -0.64486 -0.63619 -0.59912 -0.58395 -0.54107 -0.52256 -0.52040 -0.50440 -0.48742 -0.48414 -0.47565 -0.44490 -0.43469 -0.43280 -0.41592 -0.41329 -0.41051 -0.40778 -0.40149 -0.39913 -0.39279 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2.66339 2.70013 2.72118 2.74666 2.77848 2.78957 2.82561 2.87016 2.91232 3.08052 3.08626 3.09033 3.09824 3.11494 3.11896 3.12606 3.39373 3.47982 3.49324 3.50996 3.53161 18.35644 30.1174 -6.5518 -3.1641 30.9838 -314.9975 -144.1776 -147.5092 43.3667 15.5053 -4.9194 -112.7694 58.0505 54.7189 43.3667 15.5053 -4.9194 2823.5548 -292.5870 -160.2906 651.0902 -351.9802 -113.6513 627.7172 -77.7606 -51.2216 25.4705 -24877.4809 -3600.2039 -940.3396 2853.3263 950.6383 1535.0400 -145.9892 928.3335 -136.0175 -4044.5800 -3441.6497 -735.3015 -176.1675 276.0241 376.3135 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 0 418.3576999999999 AuxInfo=1/0/N:3,8,4,9,2,7,5,10,1,6,20,19;22,25;23,26;24,27;21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11-1,12.2;3*1.1,2.1;/rA:27nC3C3C3C3C3C3C3C3C3C3HHHHHHHHN2NReC2C2C2O1O1O1/rB:s1;s2;s3;s4;s1;s6;s7;s8;s9;s2;s3;s4;s5;s7;s8;s9;s10;s6s10;s1s5;s20;s21;s21;s21;s22;s23;s24;/rC:-2.2716,.2435,.0203;-.8532,.3358,-.0509;-.2272,1.556,-.1568;-1.0199,2.7409,-.2009;-2.3904,2.6084,-.1141;-2.9956,-.9837,.0722;-2.4009,-2.2793,.0575;-3.1968,-3.4053,.0896;-4.6059,-3.2626,.1258;-5.1241,-1.9728,.1339;-.2599,-.5783,-.0231;.8616,1.6135,-.2115;-.5723,3.7296,-.298;-3.0386,3.4858,-.136;-1.3164,-2.3793,.0155;-2.7404,-4.3976,.083;-5.271,-4.1261,.1478;-6.2032,-1.7982,.1569;-4.3713,-.8647,.1175;-3.035,1.4203,.0125;-5.183,1.3283,.3847;-5.4684,.9421,2.2521;-6.8206,.6831,-.5293;-5.5951,3.174,.2807;-5.8726,.8971,3.3616;-8.0044,.7347,-.6916;-5.9348,4.3052,.27;/R:/0/N:8,3,9,4,7,2,10,5,22,23,24,6,1,19,20,25,26,27,21/E:(9,10,11)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,12.3,13.3,14.2,16.1,17.1,18.1 0.000000 1.423123 0.000000 2.435926 1.375566 0.000000 2.802341 2.415609 1.426315 0.000000 2.371716 2.744403 2.406026 1.379685 0.000000 1.425757 2.519068 3.763851 4.225036 3.647458 0.000000 2.526321 3.040625 4.413661 5.213113 4.890675 1.425606 0.000000 3.764893 4.416762 5.787428 6.526864 6.070932 2.430016 1.379313 0.000000 4.213438 5.202150 6.517111 7.000679 6.279717 2.791002 2.415330 1.416750 0.000000 3.614082 4.858371 6.042918 6.259093 5.340584 2.347918 2.741424 2.401696 1.390014 0.000000 2.173464 1.090097 2.138749 3.409770 3.834357 2.767161 2.735612 4.078006 5.110340 5.062539 0.000000 3.427476 2.144558 1.091662 2.193424 3.402190 4.658731 5.086265 6.461442 7.333794 6.986379 2.469292 0.000000 3.891329 3.414443 2.205376 1.089635 2.144009 5.312726 6.291051 7.612236 8.083442 7.309156 4.327990 2.557611 0.000000 3.335478 3.834801 3.410068 2.152735 1.091075 4.474540 5.803446 6.896598 6.932985 5.849664 4.924491 4.326962 2.483655 0.000000 2.791314 2.755117 4.086939 5.133419 5.103686 2.184166 1.089907 2.143395 3.407833 3.831130 2.088386 4.553915 6.162111 6.114615 0.000000 4.665128 5.097491 6.466826 7.348475 7.017507 3.423454 2.145540 1.092255 2.184029 3.400557 4.555380 7.013941 8.420131 7.892080 2.471023 0.000000 5.301449 6.282013 7.603856 8.083884 7.329314 3.880414 3.414101 2.196560 1.090076 2.158281 6.142181 8.407158 9.164535 7.937523 4.325172 2.545863 0.000000 4.432203 5.763572 6.860146 6.899145 5.833363 3.310492 3.833900 3.409636 2.167247 1.093411 6.069834 7.854075 7.903849 6.166070 4.923255 4.330501 2.507652 0.000000 2.376223 3.721086 4.807194 4.932974 4.004969 1.381662 2.426388 2.799116 2.409429 1.339733 4.123783 5.799431 5.976071 4.557078 3.411342 3.891363 3.383330 2.056354 0.000000 1.402846 2.437335 2.816237 2.418772 1.357573 2.405103 3.753835 4.828969 4.940726 3.986524 3.420108 3.907853 3.390367 2.070781 4.170278 5.825836 5.981657 4.518480 2.649150 0.000000 3.128235 4.463348 4.990490 4.435085 3.112202 3.198079 4.567442 5.141856 4.634294 3.311161 5.295076 6.080597 5.243212 3.086147 5.369645 6.232409 5.460208 3.296567 2.353554 2.181890 0.000000 3.960851 5.193350 5.800821 5.389085 4.224834 3.817768 4.960143 5.360589 4.790084 3.619662 5.883545 6.825585 6.184267 4.251723 5.768269 6.376438 5.491208 3.526831 3.004038 3.341511 1.928091 0.000000 4.603174 5.996601 6.661417 6.163718 4.848282 4.215573 5.352923 5.498161 4.571945 3.220568 6.700012 7.744889 6.955372 4.723728 6.322312 6.544936 5.097816 2.647386 2.968653 3.894574 1.983370 3.103533 0.000000 4.438639 5.536307 5.623505 4.620844 3.278066 4.907885 6.323819 7.005361 6.514024 5.170403 6.529628 6.660799 5.086510 2.608940 7.015468 8.094266 7.308443 5.010700 4.223137 3.114657 1.894004 2.980564 2.891819 0.000000 4.955701 6.095448 6.684600 6.296061 5.209114 4.757645 5.749764 6.031296 5.420247 4.383506 6.718292 7.657012 7.036296 5.192905 6.533794 6.970937 5.993612 4.200474 3.985225 4.420682 3.086003 1.181757 4.010525 3.841018 0.000000 5.797758 7.190929 7.838791 7.283547 5.946540 5.350258 6.406634 6.392432 5.310073 4.038431 7.883437 8.922420 8.022594 5.704101 7.411290 7.392597 5.639473 3.221797 4.051195 5.065647 3.077608 3.891034 1.196011 3.563756 4.582614 0.000000 5.475342 6.456140 6.349570 5.179290 3.948324 6.054004 7.475912 8.184211 7.685016 6.331665 7.492586 7.325833 5.423142 3.037131 8.128813 9.272454 8.458280 6.110335 5.403291 4.098465 3.072561 3.931537 3.813624 1.181207 4.601906 4.237564 0.000000 0.3944426 0.3032451 0.2016552 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 75. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 344 344 344 344 344 MxSgAt= 27 MxSgA2= 27. 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 75. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 344 344 344 344 344 MxSgAt= 27 MxSgA2= 27. 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C C C H H H H H H H H N N 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 14 14 0.01399 0.00262 0.00446 0.01919 0.00484 0.00230 0.01022 -0.00379 0.02659 -0.01394 -0.00062 -0.00108 -0.00208 0.00076 -0.00126 -0.00034 -0.00285 0.00039 0.14480 0.10404 3.93283 0.73628 1.25397 5.39363 1.35996 0.64668 2.87221 -1.06621 7.47312 -3.91736 -0.69682 -1.20423 -2.32036 0.84991 -1.40298 -0.38252 -3.17946 0.44022 11.69609 8.40365 1.40333 0.26272 0.44745 1.92458 0.48527 0.23075 1.02488 -0.38045 2.66659 -1.39781 -0.24864 -0.42970 -0.82796 0.30327 -0.50062 -0.13649 -1.13451 0.15708 4.17346 2.99863 1.31185 0.24560 0.41828 1.79912 0.45363 0.21571 0.95807 -0.35565 2.49276 -1.30669 -0.23243 -0.40169 -0.77399 0.28350 -0.46798 -0.12759 -1.06055 0.14684 3.90140 2.80316 0.6934 0.7154 -0.0856 0.7175 -0.6965 -0.0083 0.0655 0.0557 0.9963 -0.1151 -0.1034 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2.12029 2.13461 2.14724 2.19081 2.21875 2.24726 2.26185 2.28102 2.32504 2.37444 2.37685 2.38717 2.39172 2.39718 2.40065 2.44022 2.45050 2.50111 2.50817 2.51191 2.52688 2.63751 2.64055 2.64236 2.64800 2.65060 2.65660 2.66176 2.66283 2.71546 2.72280 2.77202 2.79610 2.84116 2.86863 2.88574 2.93420 3.07878 3.08888 3.09276 3.10189 3.11455 3.12098 3.13400 3.44826 3.48288 3.49472 3.51111 3.56929 18.53979 1.15649097e+01 -2.94031283e+00 -1.11389417e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 29.3951 -7.4735 -2.8312 30.4621 -310.0219 -144.7658 -146.4717 45.3790 13.8579 -4.1587 -109.6021 55.6540 53.9481 45.3790 13.8579 -4.1587 2787.8472 -305.6970 -152.9373 649.4819 -357.0717 -100.4947 618.9157 -78.0828 -45.3267 21.6014 -24618.6308 -3634.1800 -907.3628 2847.1500 830.9205 1580.1749 -130.8480 863.9464 -129.1110 -4030.6930 -3360.6408 -733.1040 -149.8580 243.3592 371.2286 0 -914.7381064 6.017598 0. 6.000123 3.537E-10 8.645E-6 -81.4864556,41.377372,40.1090835,33.7381839,10.3029951,-3.0919229 C01 [X(C13H8N2O3Re1)] 3.8912447 -2.0003535 -0.5454136 -0.000019765 -0.000013813 0.000001913 0.000001389 -0.000003109 -0.000008506 0.000004583 -0.000004882 -0.000000475 0.000007742 0.000012350 0.000004530 -0.000008888 -0.000013154 -0.000001192 0.000012194 0.000005159 -0.000004381 -0.000001483 0.000006588 -0.000010973 -0.000010666 -0.000006749 -0.000011194 0.000002671 -0.000004235 -0.000010441 0.000005776 0.000015499 -0.000005241 0.000001156 -0.000002482 -0.000007411 0.000001483 -0.000002880 -0.000000769 0.000005278 -0.000004055 0.000005503 0.000003337 0.000002986 0.000013929 -0.000003541 -0.000002733 -0.000012841 -0.000003442 0.000001030 -0.000016257 -0.000007374 0.000004084 -0.000010836 -0.000003081 0.000001087 -0.000000116 -0.000021275 -0.000002481 0.000002698 0.000019751 0.000004834 -0.000000494 -0.000002123 0.000001013 0.000008856 -0.000001600 0.000000954 0.000007508 -0.000012990 -0.000001488 0.000005735 0.000005124 0.000013244 0.000007277 0.000007210 -0.000013424 0.000007993 0.000012821 0.000010557 0.000013834 0.000005713 -0.000003902 0.000021352 418.3576999999999 AuxInfo=1/0/N:3,8,4,9,2,7,5,10,1,6,20,19;22,25;23,26;24,27;21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11-1,12.2;3*1.1,2.1;/rA:27nC3C3C3C3C3C3C3C3C3C3HHHHHHHHN2NReC2C2C2O1O1O1/rB:s1;s2;s3;s4;s1;s6;s7;s8;s9;s2;s3;s4;s5;s7;s8;s9;s10;s6s10;s1s5;s20;s21;s21;s21;s22;s23;s24;/rC:-2.2716,.2435,.0203;-.8532,.3358,-.0509;-.2272,1.556,-.1568;-1.0199,2.7409,-.2009;-2.3904,2.6084,-.1141;-2.9956,-.9837,.0722;-2.4009,-2.2793,.0574;-3.1968,-3.4053,.0896;-4.6059,-3.2626,.1258;-5.1241,-1.9728,.1339;-.2599,-.5783,-.0231;.8616,1.6135,-.2115;-.5723,3.7296,-.298;-3.0386,3.4858,-.136;-1.3164,-2.3793,.0155;-2.7404,-4.3976,.083;-5.271,-4.1261,.1478;-6.2032,-1.7982,.1569;-4.3713,-.8647,.1175;-3.035,1.4203,.0125;-5.183,1.3283,.3847;-5.4684,.9421,2.2521;-6.8206,.6831,-.5293;-5.5951,3.174,.2807;-5.8726,.8971,3.3616;-8.0044,.7347,-.6916;-5.9348,4.3052,.27;/R:/0/N:8,3,9,4,7,2,10,5,22,23,24,6,1,19,20,25,26,27,21/E:(9,10,11)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,12.3,13.3,14.2,16.1,17.1,18.1 Gaussian 16 GINC-KIMIK2194 ASOLE Title Card Required AM64L-G16RevA.03 UB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/ChkBas Freq 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 0 418.3576999999999 AuxInfo=1/0/N:3,8,4,9,2,7,5,10,1,6,20,19;22,25;23,26;24,27;21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11-1,12.2;3*1.1,2.1;/rA:27nC3C3C3C3C3C3C3C3C3C3HHHHHHHHN2NReC2C2C2O1O1O1/rB:s1;s2;s3;s4;s1;s6;s7;s8;s9;s2;s3;s4;s5;s7;s8;s9;s10;s6s10;s1s5;s20;s21;s21;s21;s22;s23;s24;/rC:-2.2716,.2435,.0203;-.8532,.3358,-.0509;-.2272,1.556,-.1568;-1.0199,2.7409,-.2009;-2.3904,2.6084,-.1141;-2.9956,-.9837,.0722;-2.4009,-2.2793,.0575;-3.1968,-3.4053,.0896;-4.6059,-3.2626,.1258;-5.1241,-1.9728,.1339;-.2599,-.5783,-.0231;.8616,1.6135,-.2115;-.5723,3.7296,-.298;-3.0386,3.4858,-.136;-1.3164,-2.3793,.0155;-2.7404,-4.3976,.083;-5.271,-4.1261,.1478;-6.2032,-1.7982,.1569;-4.3713,-.8647,.1175;-3.035,1.4203,.0125;-5.183,1.3283,.3847;-5.4684,.9421,2.2521;-6.8206,.6831,-.5293;-5.5951,3.174,.2807;-5.8726,.8971,3.3616;-8.0044,.7347,-.6916;-5.9348,4.3052,.27;/R:/0/N:8,3,9,4,7,2,10,5,22,23,24,6,1,19,20,25,26,27,21/E:(9,10,11)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,12.3,13.3,14.2,16.1,17.1,18.1 Title Card Required 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 23 24 25 26 27 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14 14 187 12 12 12 16 16 16 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 14.0030740 14.0030740 186.9560000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 2 2 5 0 0 0 0 0 0 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 1099.5000000 3.6000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Structure from the checkpoint file: "re-bpy-3co-1vac-2e_M5.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 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 19 20 21 21 21 22 23 24 2 6 20 3 11 4 12 5 13 14 20 7 19 8 15 9 16 10 17 18 19 21 21 22 23 24 25 26 27 1.4231 1.4258 1.4028 1.3756 1.0901 1.4263 1.0917 1.3797 1.0896 1.0911 1.3576 1.4256 1.3817 1.3793 1.0899 1.4167 1.0923 1.39 1.0901 1.0934 1.3397 2.3536 2.1819 1.9281 1.9834 1.894 1.1818 1.196 1.1812 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 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 14 1 1 7 6 6 8 7 7 9 8 8 10 9 9 18 6 6 10 1 1 5 19 19 19 20 20 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 19 19 19 20 20 20 21 21 21 21 21 21 21 21 6 20 20 3 11 11 4 12 12 5 13 13 14 20 20 7 19 19 8 15 15 9 16 16 10 17 17 18 19 19 10 21 21 5 21 21 20 22 23 22 24 23 24 24 124.3141 119.1902 116.4819 120.9966 119.1298 119.8734 119.104 120.2994 120.5957 118.0551 121.8879 120.0568 120.7711 124.1692 115.0578 124.7509 115.6374 119.6029 120.0634 119.9266 120.0093 119.4933 120.0276 120.4785 117.667 121.8394 120.4935 121.0815 123.9186 114.9997 119.2484 115.3012 125.1394 118.4416 119.9608 121.3503 71.3645 88.532 85.9457 108.6278 99.4232 105.0087 102.4854 96.4318 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 19 20 21 21 21 19 20 21 21 21 21 21 22 23 24 21 21 22 23 24 24 23 25 26 27 24 23 25 26 27 20 19 8 9 4 20 19 8 9 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 170.7877 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 157.3102 192.6107 201.7478 184.413 171.4845 215.3935 188.0952 157.5171 182.2404 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 6 6 20 20 2 2 20 20 2 2 6 6 1 1 11 11 2 2 12 12 3 3 13 13 4 4 14 14 1 1 19 19 1 1 7 7 6 6 15 15 7 7 16 16 8 8 17 17 9 9 18 18 6 6 6 10 10 10 1 1 1 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 19 19 19 19 19 19 20 20 20 20 20 20 2 2 2 2 6 6 6 6 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 20 20 20 20 7 7 7 7 19 19 19 19 8 8 8 8 9 9 9 9 10 10 10 10 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 3 11 3 11 7 19 7 19 5 21 5 21 4 12 4 12 5 13 5 13 14 20 14 20 1 21 1 21 8 15 8 15 10 21 10 21 9 16 9 16 10 17 10 17 18 19 18 19 6 21 6 21 20 22 23 20 22 23 19 22 24 19 22 24 177.1414 -2.7091 -1.4533 178.6962 -0.1187 -179.0337 178.5106 -0.4043 2.4464 -171.9192 -176.2568 9.3776 -0.2751 -179.9441 179.5744 -0.0947 0.9759 -179.1479 -179.356 0.5201 179.5495 0.0798 -0.329 -179.7987 -1.8083 172.4755 178.6946 -7.0216 -178.9383 0.7474 -0.0634 179.6223 178.3403 -7.7351 -0.6344 173.2902 0.5374 -179.7152 -179.1481 0.5993 -0.3248 179.7452 179.9289 -0.0011 179.7323 -0.4004 -0.3367 179.5306 0.8833 -172.3971 -179.2421 7.4775 9.2073 -101.0261 153.8138 -177.2766 72.49 -32.6701 -9.7311 72.0936 178.7843 176.0707 -102.1046 4.5862 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|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. 0.00278 0.00550 0.00672 0.00826 0.00867 0.01372 0.01386 0.01499 0.01663 0.01736 0.01835 0.01896 0.02042 0.02088 0.02179 0.02240 0.02276 0.02644 0.02714 0.02917 0.03030 0.03334 0.03574 0.04762 0.05151 0.06132 0.06637 0.07900 0.08523 0.10317 0.10379 0.10456 0.11238 0.11567 0.11667 0.11845 0.11948 0.12721 0.12775 0.14151 0.15068 0.16445 0.17715 0.17971 0.18422 0.19248 0.19705 0.19870 0.20856 0.21620 0.26406 0.27879 0.28852 0.31620 0.34170 0.35226 0.35802 0.35855 0.36051 0.36111 0.36338 0.36450 0.36489 0.37859 0.39835 0.41224 0.43774 0.45634 0.46368 0.46945 0.53228 0.54338 0.79615 0.86951 0.92323 Angle between quadratic step and forces= 59.02 degrees. 1 2 0.00023984 0.00000004 0.00000003 0.00000000 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 2.68931 2.69429 2.65099 2.59944 2.05998 2.69534 2.06294 2.60723 2.05911 2.06183 2.56544 2.69401 2.61096 2.60652 2.05963 2.67727 2.06406 2.62675 2.05995 2.06625 2.53173 4.44757 4.12317 3.64356 3.74803 3.57915 2.23320 2.26013 2.23216 2.16969 2.08026 2.03299 2.11179 2.07921 2.09218 2.07876 2.09962 2.10479 2.06045 2.12735 2.09539 2.10785 2.16716 2.00814 2.17731 2.01825 2.08747 2.09550 2.09311 2.09456 2.08555 2.09488 2.10275 2.05368 2.12650 2.10301 2.11327 2.16279 2.00712 2.08128 2.01239 2.18409 2.06720 2.09371 2.11796 1.24555 1.54518 1.50004 1.89591 1.73526 1.83275 1.78871 1.68305 2.98081 2.74558 3.36169 3.52116 3.21861 2.99297 3.75933 3.28288 2.74919 3.18069 3.09170 -0.04728 -0.02536 3.11884 -0.00207 -3.12473 3.11560 -0.00706 0.04270 -3.00056 -3.07626 0.16367 -0.00480 -3.14062 3.13416 -0.00165 0.01703 -3.12672 -3.13035 0.00908 3.13373 0.00139 -0.00574 -3.13808 -0.03156 3.01027 3.11881 -0.12255 -3.12306 0.01305 -0.00111 3.13500 3.11262 -0.13500 -0.01107 3.02449 0.00938 -3.13662 -3.12672 0.01046 -0.00567 3.13715 3.14035 -0.00002 3.13692 -0.00699 -0.00588 3.13340 0.01542 -3.00890 -3.12836 0.13051 0.16070 -1.76324 2.68456 -3.09406 1.26519 -0.57020 -0.16984 1.25827 3.12038 3.07301 -1.78206 0.08004 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 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-0.00002 0.00002 -0.00001 -0.00001 -0.00004 -0.00001 0.00004 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00004 -0.00004 -0.00004 0.00003 0.00002 -0.00003 0.00003 0.00002 0.00004 -0.00001 -0.00002 -0.00001 -0.00007 -0.00006 0.00025 -0.00003 -0.00036 0.00015 0.00007 -0.00004 -0.00007 -0.00032 0.00025 0.00008 -0.00004 -0.00006 0.00010 -0.00005 0.00010 0.00005 -0.00005 0.00000 -0.00009 -0.00019 -0.00017 -0.00015 -0.00013 0.00005 -0.00001 0.00001 -0.00005 -0.00006 -0.00010 0.00004 -0.00001 0.00005 0.00005 0.00010 0.00009 -0.00011 0.00000 -0.00010 0.00001 -0.00005 0.00001 0.00005 0.00011 -0.00002 -0.00005 -0.00004 -0.00008 0.00004 0.00023 0.00005 0.00025 0.00000 -0.00001 0.00004 0.00002 0.00002 0.00001 0.00004 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00024 -0.00003 -0.00024 -0.00019 -0.00049 -0.00013 0.00001 -0.00029 0.00007 0.00013 -0.00006 0.00017 0.00006 -0.00013 0.00010 0.00003 -0.00004 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00001 -0.00004 -0.00001 0.00004 0.00001 -0.00000 -0.00002 -0.00000 0.00002 -0.00000 0.00000 -0.00003 -0.00001 0.00016 -0.00007 0.00003 0.00008 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00004 -0.00001 0.00004 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00004 -0.00004 -0.00004 0.00003 0.00002 -0.00003 0.00003 0.00002 0.00004 -0.00001 -0.00002 -0.00001 -0.00007 -0.00006 0.00025 -0.00003 -0.00036 0.00015 0.00007 -0.00004 -0.00007 -0.00032 0.00025 0.00008 -0.00004 -0.00006 0.00010 -0.00005 0.00010 0.00005 -0.00005 0.00000 -0.00009 -0.00019 -0.00017 -0.00015 -0.00013 0.00005 -0.00001 0.00001 -0.00005 -0.00006 -0.00010 0.00004 -0.00001 0.00005 0.00005 0.00010 0.00009 -0.00011 0.00000 -0.00010 0.00001 -0.00005 0.00001 0.00005 0.00011 -0.00002 -0.00005 -0.00004 -0.00008 0.00004 0.00023 0.00005 0.00025 0.00000 -0.00001 0.00004 0.00002 0.00002 0.00001 0.00004 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00024 -0.00003 -0.00024 -0.00019 -0.00049 -0.00013 0.00001 -0.00029 0.00007 0.00013 -0.00006 0.00017 0.00006 -0.00013 0.00010 2.68935 2.69425 2.65097 2.59945 2.05999 2.69535 2.06295 2.60726 2.05911 2.06184 2.56540 2.69400 2.61101 2.60654 2.05962 2.67725 2.06406 2.62677 2.05995 2.06625 2.53170 4.44756 4.12334 3.64349 3.74806 3.57923 2.23318 2.26012 2.23215 2.16970 2.08023 2.03301 2.11179 2.07923 2.09216 2.07878 2.09961 2.10478 2.06042 2.12734 2.09543 2.10783 2.16717 2.00815 2.17730 2.01827 2.08747 2.09552 2.09311 2.09454 2.08554 2.09486 2.10278 2.05368 2.12654 2.10297 2.11323 2.16281 2.00714 2.08125 2.01241 2.18411 2.06723 2.09370 2.11794 1.24554 1.54510 1.49998 1.89617 1.73523 1.83239 1.78886 1.68312 2.98077 2.74551 3.36137 3.52141 3.21869 2.99293 3.75927 3.28299 2.74914 3.18079 3.09175 -0.04733 -0.02536 3.11875 -0.00226 -3.12490 3.11545 -0.00719 0.04275 -3.00057 -3.07625 0.16362 -0.00486 -3.14072 3.13420 -0.00166 0.01709 -3.12668 -3.13025 0.00917 3.13362 0.00139 -0.00584 -3.13807 -0.03162 3.01027 3.11886 -0.12244 -3.12309 0.01299 -0.00115 3.13493 3.11266 -0.13478 -0.01102 3.02473 0.00938 -3.13663 -3.12669 0.01048 -0.00565 3.13716 3.14039 0.00001 3.13691 -0.00700 -0.00588 3.13340 0.01539 -3.00914 -3.12839 0.13027 0.16051 -1.76373 2.68442 -3.09405 1.26490 -0.57013 -0.16972 1.25821 3.12054 3.07307 -1.78219 0.08014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001397 0.000240 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.257288e-08 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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 19 20 21 21 21 22 23 24 2 6 20 3 11 4 12 5 13 14 20 7 19 8 15 9 16 10 17 18 19 21 21 22 23 24 25 26 27 1.4231 1.4258 1.4028 1.3756 1.0901 1.4263 1.0917 1.3797 1.0896 1.0911 1.3576 1.4256 1.3817 1.3793 1.0899 1.4167 1.0923 1.39 1.0901 1.0934 1.3397 2.3536 2.1819 1.9281 1.9834 1.894 1.1818 1.196 1.1812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 14 1 1 7 6 6 8 7 7 9 8 8 10 9 9 18 6 6 10 1 1 5 19 19 19 20 20 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 19 19 19 20 20 20 21 21 21 21 21 21 21 21 6 20 20 3 11 11 4 12 12 5 13 13 14 20 20 7 19 19 8 15 15 9 16 16 10 17 17 18 19 19 10 21 21 5 21 21 20 22 23 22 24 23 24 24 124.3141 119.1902 116.4819 120.9966 119.1298 119.8734 119.104 120.2994 120.5957 118.0551 121.8879 120.0568 120.7711 124.1692 115.0578 124.7509 115.6374 119.6029 120.0634 119.9266 120.0093 119.4933 120.0276 120.4785 117.667 121.8394 120.4935 121.0815 123.9186 114.9997 119.2484 115.3012 125.1394 118.4416 119.9608 121.3503 71.3645 88.532 85.9457 108.6278 99.4232 105.0087 102.4854 96.4318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 A46 A47 A48 A49 A50 A51 A52 A53 19 20 21 21 21 19 20 21 21 21 21 22 23 24 21 21 22 23 24 23 25 26 27 24 23 25 26 20 19 8 9 4 20 19 8 9 -1 -1 -1 -1 -1 -2 -2 -2 -2 170.7877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 157.3102 192.6107 201.7478 184.413 171.4845 215.3935 188.0952 157.5171 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 6 6 20 20 2 2 20 20 2 2 6 6 1 1 11 11 2 2 12 12 3 3 13 13 4 4 14 14 1 1 19 19 1 1 7 7 6 6 15 15 7 7 16 16 8 8 17 17 9 9 18 18 6 6 6 10 10 10 1 1 1 5 5 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 19 19 19 19 19 19 20 20 20 20 20 2 2 2 2 6 6 6 6 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 20 20 20 20 7 7 7 7 19 19 19 19 8 8 8 8 9 9 9 9 10 10 10 10 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 3 11 3 11 7 19 7 19 5 21 5 21 4 12 4 12 5 13 5 13 14 20 14 20 1 21 1 21 8 15 8 15 10 21 10 21 9 16 9 16 10 17 10 17 18 19 18 19 6 21 6 21 20 22 23 20 22 23 19 22 24 19 22 177.1414 -2.7091 -1.4533 178.6962 -0.1187 -179.0337 178.5106 -0.4043 2.4464 -171.9192 -176.2568 9.3776 -0.2751 -179.9441 179.5744 -0.0947 0.9759 -179.1479 -179.356 0.5201 179.5495 0.0798 -0.329 -179.7987 -1.8083 172.4755 178.6946 -7.0216 -178.9383 0.7474 -0.0634 179.6223 178.3403 -7.7351 -0.6344 173.2902 0.5374 -179.7152 -179.1481 0.5993 -0.3248 179.7452 179.9289 -0.0011 179.7323 -0.4004 -0.3367 179.5306 0.8833 -172.3971 -179.2421 7.4775 9.2073 -101.0261 153.8138 -177.2766 72.49 -32.6701 -9.7311 72.0936 178.7843 176.0707 -102.1046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3(BJ) -0.0749392271 PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.423123 0.000000 2.435926 1.375566 0.000000 2.802341 2.415609 1.426315 0.000000 2.371716 2.744403 2.406026 1.379685 0.000000 1.425757 2.519068 3.763851 4.225036 3.647458 0.000000 2.526321 3.040625 4.413661 5.213113 4.890675 1.425606 0.000000 3.764893 4.416762 5.787428 6.526864 6.070932 2.430016 1.379313 0.000000 4.213438 5.202150 6.517111 7.000679 6.279717 2.791002 2.415330 1.416750 0.000000 3.614082 4.858371 6.042918 6.259093 5.340584 2.347918 2.741424 2.401696 1.390014 0.000000 2.173464 1.090097 2.138749 3.409770 3.834357 2.767161 2.735612 4.078006 5.110340 5.062539 0.000000 3.427476 2.144558 1.091662 2.193424 3.402190 4.658731 5.086265 6.461442 7.333794 6.986379 2.469292 0.000000 3.891329 3.414443 2.205376 1.089635 2.144009 5.312726 6.291051 7.612236 8.083442 7.309156 4.327990 2.557611 0.000000 3.335478 3.834801 3.410068 2.152735 1.091075 4.474540 5.803446 6.896598 6.932985 5.849664 4.924491 4.326962 2.483655 0.000000 2.791314 2.755117 4.086939 5.133419 5.103686 2.184166 1.089907 2.143395 3.407833 3.831130 2.088386 4.553915 6.162111 6.114615 0.000000 4.665128 5.097491 6.466826 7.348475 7.017507 3.423454 2.145540 1.092255 2.184029 3.400557 4.555380 7.013941 8.420131 7.892080 2.471023 0.000000 5.301449 6.282013 7.603856 8.083884 7.329314 3.880414 3.414101 2.196560 1.090076 2.158281 6.142181 8.407158 9.164535 7.937523 4.325172 2.545863 0.000000 4.432203 5.763572 6.860146 6.899145 5.833363 3.310492 3.833900 3.409636 2.167247 1.093411 6.069834 7.854075 7.903849 6.166070 4.923255 4.330501 2.507652 0.000000 2.376223 3.721086 4.807194 4.932974 4.004969 1.381662 2.426388 2.799116 2.409429 1.339733 4.123783 5.799431 5.976071 4.557078 3.411342 3.891363 3.383330 2.056354 0.000000 1.402846 2.437335 2.816237 2.418772 1.357573 2.405103 3.753835 4.828969 4.940726 3.986524 3.420108 3.907853 3.390367 2.070781 4.170278 5.825836 5.981657 4.518480 2.649150 0.000000 3.128235 4.463348 4.990490 4.435085 3.112202 3.198079 4.567442 5.141856 4.634294 3.311161 5.295076 6.080597 5.243212 3.086147 5.369645 6.232409 5.460208 3.296567 2.353554 2.181890 0.000000 3.960851 5.193350 5.800821 5.389085 4.224834 3.817768 4.960143 5.360589 4.790084 3.619662 5.883545 6.825585 6.184267 4.251723 5.768269 6.376438 5.491208 3.526831 3.004038 3.341511 1.928091 0.000000 4.603174 5.996601 6.661417 6.163718 4.848282 4.215573 5.352923 5.498161 4.571945 3.220568 6.700012 7.744889 6.955372 4.723728 6.322312 6.544936 5.097816 2.647386 2.968653 3.894574 1.983370 3.103533 0.000000 4.438639 5.536307 5.623505 4.620844 3.278066 4.907885 6.323819 7.005361 6.514024 5.170403 6.529628 6.660799 5.086510 2.608940 7.015468 8.094266 7.308443 5.010700 4.223137 3.114657 1.894004 2.980564 2.891819 0.000000 4.955701 6.095448 6.684600 6.296061 5.209114 4.757645 5.749764 6.031296 5.420247 4.383506 6.718292 7.657012 7.036296 5.192905 6.533794 6.970937 5.993612 4.200474 3.985225 4.420682 3.086003 1.181757 4.010525 3.841018 0.000000 5.797758 7.190929 7.838791 7.283547 5.946540 5.350258 6.406634 6.392432 5.310073 4.038431 7.883437 8.922420 8.022594 5.704101 7.411290 7.392597 5.639473 3.221797 4.051195 5.065647 3.077608 3.891034 1.196011 3.563756 4.582614 0.000000 5.475342 6.456140 6.349570 5.179290 3.948324 6.054004 7.475912 8.184211 7.685016 6.331665 7.492586 7.325833 5.423142 3.037131 8.128813 9.272454 8.458280 6.110335 5.403291 4.098465 3.072561 3.931537 3.813624 1.181207 4.601906 4.237564 0.000000 0.3944426 0.3032451 0.2016552 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 75. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 344 344 344 344 344 MxSgAt= 27 MxSgA2= 27. 1 -914.738106403373 -914.738106403 6.0176 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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 75. 8278 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 2684354560 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 81 IRICut= 202 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 4.18D-14 1.19D-09 XBig12= 1.51D+03 1.18D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 4.18D-14 1.19D-09 XBig12= 4.24D+02 3.13D+00. 81 vectors produced by pass 2 Test12= 4.18D-14 1.19D-09 XBig12= 1.73D+01 5.63D-01. 81 vectors produced by pass 3 Test12= 4.18D-14 1.19D-09 XBig12= 5.52D-01 1.06D-01. 81 vectors produced by pass 4 Test12= 4.18D-14 1.19D-09 XBig12= 7.83D-03 9.95D-03. 81 vectors produced by pass 5 Test12= 4.18D-14 1.19D-09 XBig12= 8.01D-05 8.55D-04. 81 vectors produced by pass 6 Test12= 4.18D-14 1.19D-09 XBig12= 4.46D-07 6.54D-05. 51 vectors produced by pass 7 Test12= 4.18D-14 1.19D-09 XBig12= 1.85D-09 3.38D-06. 3 vectors produced by pass 8 Test12= 4.18D-14 1.19D-09 XBig12= 6.22D-12 2.13D-07. 3 vectors produced by pass 9 Test12= 4.18D-14 1.19D-09 XBig12= 2.49D-14 1.07D-08. 2 vectors produced by pass 10 Test12= 4.18D-14 1.19D-09 XBig12= 4.15D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 626 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 372.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 404.382 70.385 512.943 -6.981 -13.284 199.070 477.882 86.660 604.240 5.248 -24.839 289.467 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C C C H H H H H H H H N N 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 14 14 0.01753 -0.00600 0.01193 0.01930 0.00329 -0.00116 0.00836 -0.00136 0.02182 -0.01164 0.00024 -0.00188 -0.00221 0.00113 -0.00087 -0.00046 -0.00236 0.00021 0.14697 0.11559 4.92627 -1.68598 3.35423 5.42287 0.92526 -0.32626 2.34993 -0.38197 6.13329 -3.27046 0.27126 -2.09868 -2.47045 1.26482 -0.97007 -0.50953 -2.63989 0.23050 11.87185 9.33693 1.75781 -0.60160 1.19687 1.93502 0.33015 -0.11642 0.83851 -0.13630 2.18851 -1.16698 0.09679 -0.74886 -0.88152 0.45132 -0.34615 -0.18181 -0.94198 0.08225 4.23617 3.33165 1.64323 -0.56238 1.11885 1.80888 0.30863 -0.10883 0.78385 -0.12741 2.04584 -1.09091 0.09048 -0.70004 -0.82405 0.42190 -0.32358 -0.16996 -0.88057 0.07689 3.96002 3.11446 0.7545 0.6541 -0.0538 -0.655 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