Gaussian 16 GINC-SANTANA SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 21-Nov-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 30 30 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 235.6081999999999 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;4;5;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.331,.105,.031;-2.721,-.947,.297;-2.7,1.413,-.191;-.653,2.571,-.443;-4.723,.253,.061;-.625,.213,.045;-1.372,-.924,.284;-.709,-2.237,.552;.822,.188,.041;-1.351,1.364,-.189;1.512,-.069,-1.143;1.526,.419,1.223;-.463,-3.028,-.73;-3.312,.239,.056;2.906,-.094,-1.147;2.921,.394,1.219;3.611,.138,.035;.222,-2.129,1.117;-1.365,-2.832,1.2;.979,-.244,-2.075;1.003,.621,2.155;-1.401,-3.21,-1.265;-.018,-3.999,-.49;.213,-2.511,-1.415;3.431,-.294,-2.078;3.457,.576,2.148;.247,2.717,-.004;-1.222,3.39,-.619;-5.228,-.604,.241;-5.213,1.12,-.115; g16 /usr/local/g16/l1.exe "/home/sgervasoni/pyrimethamine_0/geom/Gau-1143565.inp" -scrdir="/home/sgervasoni/pyrimethamine_0/geom/" NProcShared=48 Mem=54Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-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 NEW-compound opt 6-31G** 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 R30 R31 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 11 11 12 12 13 13 13 15 15 16 16 17 7 14 10 14 10 27 28 14 29 30 7 9 10 8 13 18 19 11 12 15 20 16 21 22 23 24 17 25 17 26 1.7203 1.3493 1.3468 1.3499 1.3468 1.4172 1.0119 1.0127 1.4111 1.0109 1.0113 1.3813 1.4472 1.3808 1.4951 1.5263 1.0944 1.0974 1.3943 1.395 1.3942 1.0878 1.3952 1.0876 1.0951 1.0947 1.0925 1.3957 1.0874 1.3941 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 7 10 10 10 27 14 14 29 7 7 9 2 2 6 7 7 7 13 13 18 6 6 11 3 3 4 9 9 15 9 9 16 8 8 8 22 22 23 2 2 3 11 11 17 12 12 17 1 1 15 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 14 14 27 28 28 29 30 30 9 10 10 6 8 8 13 18 19 18 19 19 11 12 12 4 6 6 15 20 20 16 21 21 22 23 24 23 24 24 3 5 5 17 25 25 17 26 26 15 16 16 114.9602 114.9737 118.8911 116.3081 117.2862 119.4562 119.497 121.0468 121.8019 115.5397 122.6584 123.8074 115.256 120.9366 112.0876 112.5272 108.4765 110.3445 108.1391 104.9035 120.0222 119.9583 120.0193 117.4518 123.7755 118.7727 120.0358 120.9792 118.983 119.9451 120.9399 119.115 111.0031 109.9398 112.4034 107.9311 107.5985 107.7991 126.9435 116.544 116.5124 119.9755 119.2413 120.7831 120.039 119.1553 120.8057 119.9915 120.0232 119.9852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 14 14 7 7 14 14 10 10 27 27 28 28 29 29 30 30 9 9 10 10 7 7 10 10 7 7 9 9 2 2 2 6 6 6 7 7 7 18 18 18 19 19 19 6 6 12 12 6 6 11 11 9 9 20 20 9 9 21 21 11 11 25 25 12 12 26 26 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 7 7 14 14 10 10 14 14 10 10 10 10 14 14 14 14 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 8 3 5 4 6 2 5 3 6 3 6 2 3 2 3 2 8 2 8 11 12 11 12 3 4 3 4 13 18 19 13 18 19 22 23 24 22 23 24 22 23 24 15 20 15 20 16 21 16 21 17 25 17 25 17 26 17 26 1 16 1 16 1 15 1 15 0.004 179.9483 0.058 179.9667 -179.984 0.0071 -0.0633 -179.9721 148.3592 -31.6324 -0.6145 179.394 0.0412 179.9597 -179.9907 -0.0722 -179.9865 0.0723 -0.0509 -179.9921 89.9355 -89.9577 -89.9954 90.1114 0.0449 -179.9641 179.9799 -0.0292 89.9974 -144.9374 -29.3325 -90.0566 35.0086 150.6135 -58.1697 -177.5167 62.399 175.5706 56.2237 -63.8606 61.3581 -57.9888 -178.0732 -179.9589 0.5609 -0.0657 -179.5459 179.9597 -0.1109 0.0664 179.9958 0.0184 -179.8948 179.509 -0.4042 -0.0199 179.9915 -179.9507 0.0608 179.9116 0.0281 -0.1765 179.9399 -179.9108 -0.0273 0.0776 179.9611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 30 1.00e+00 60 F Berny optimization. local minimum Step number 41 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00123 0.00382 0.00597 0.00932 0.01361 0.01454 0.01596 0.01768 0.02008 0.02142 0.02150 0.02157 0.02160 0.02168 0.02169 0.02180 0.02239 0.02373 0.02404 0.02674 0.03727 0.04295 0.05336 0.05507 0.05595 0.05609 0.09308 0.12884 0.14532 0.14797 0.15438 0.15735 0.15869 0.15969 0.15996 0.16015 0.16050 0.16142 0.16295 0.20153 0.21562 0.22037 0.22220 0.23393 0.23634 0.24754 0.24957 0.25177 0.25300 0.26178 0.28075 0.29364 0.29873 0.30149 0.32959 0.33926 0.34308 0.34331 0.34494 0.34610 0.35059 0.35078 0.35116 0.35121 0.36937 0.42086 0.42168 0.42534 0.43764 0.45084 0.45654 0.45755 0.45958 0.46193 0.46543 0.46740 0.46942 0.48227 0.50799 0.53840 0.54767 0.58576 0.59034 -1.04438779e-13 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 3.33666 2.54813 2.53685 2.53400 2.53816 2.57925 1.90564 1.90784 2.59178 1.90747 1.90751 2.64275 2.82026 2.69154 2.85909 2.90874 2.06401 2.06922 2.65513 2.65494 2.63643 2.05164 2.63626 2.05167 2.06722 2.06788 2.06881 2.63315 2.04882 2.63329 2.04882 2.03218 2.02907 2.07582 2.03033 2.03467 2.02332 2.02931 2.02519 2.16218 2.01757 2.10342 2.13863 2.00400 2.13978 1.95089 1.93105 1.88184 1.91349 1.90597 1.87880 2.10731 2.11444 2.06127 2.02860 2.13623 2.11810 2.11806 2.08553 2.07958 2.11815 2.08472 2.08031 1.93129 1.93017 1.93870 1.88996 1.88631 1.88575 2.21263 2.03751 2.03262 2.07530 2.10539 2.10249 2.07527 2.10537 2.10253 2.08249 2.08246 2.11823 -0.00026 -3.10043 -0.00940 3.09965 3.11165 -0.00610 0.01251 -3.09662 2.83718 -0.32798 0.26170 -2.90347 0.34422 -2.82649 2.81646 -0.35425 3.14149 -0.04473 0.00539 3.10236 1.84922 -1.31220 -1.29812 1.82364 -0.00205 -3.11860 -3.13835 0.02829 1.37128 -2.77404 -0.72369 -1.72886 0.40900 2.45935 -0.99797 -3.09217 1.09724 3.13735 1.04314 -1.05063 1.08280 -1.01140 -3.10517 3.13185 -0.01453 0.00950 -3.13688 -3.13663 0.00580 -0.01436 3.12807 -0.00007 3.13671 -3.13689 -0.00011 0.00965 -3.13741 -3.13278 0.00335 3.13894 -0.00496 0.00216 3.14144 3.13953 0.00025 0.00340 -3.13589 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 3.33666 2.54813 2.53685 2.53400 2.53816 2.57925 1.90564 1.90784 2.59178 1.90747 1.90751 2.64275 2.82026 2.69154 2.85909 2.90874 2.06401 2.06922 2.65513 2.65494 2.63643 2.05164 2.63626 2.05167 2.06722 2.06788 2.06881 2.63315 2.04882 2.63329 2.04882 2.03218 2.02907 2.07582 2.03033 2.03467 2.02332 2.02931 2.02519 2.16218 2.01757 2.10342 2.13863 2.00399 2.13978 1.95089 1.93105 1.88184 1.91349 1.90597 1.87880 2.10731 2.11444 2.06127 2.02860 2.13623 2.11810 2.11806 2.08553 2.07958 2.11815 2.08472 2.08031 1.93129 1.93017 1.93870 1.88996 1.88631 1.88575 2.21263 2.03751 2.03262 2.07530 2.10539 2.10249 2.07527 2.10537 2.10253 2.08249 2.08246 2.11823 -0.00026 -3.10043 -0.00940 3.09965 3.11166 -0.00610 0.01251 -3.09662 2.83718 -0.32798 0.26169 -2.90347 0.34422 -2.82649 2.81646 -0.35425 3.14149 -0.04473 0.00539 3.10236 1.84925 -1.31217 -1.29810 1.82367 -0.00205 -3.11860 -3.13835 0.02829 1.37128 -2.77404 -0.72370 -1.72886 0.40900 2.45935 -0.99797 -3.09217 1.09724 3.13735 1.04314 -1.05063 1.08280 -1.01141 -3.10518 3.13185 -0.01453 0.00950 -3.13688 -3.13663 0.00580 -0.01436 3.12807 -0.00007 3.13671 -3.13689 -0.00011 0.00965 -3.13741 -3.13278 0.00335 3.13894 -0.00496 0.00216 3.14144 3.13953 0.00025 0.00340 -3.13589 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000085 0.000017 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -1.474815e-12 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 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 11 11 12 12 13 13 13 15 15 16 16 17 7 14 10 14 10 27 28 14 29 30 7 9 10 8 13 18 19 11 12 15 20 16 21 22 23 24 17 25 17 26 1.7657 1.3484 1.3424 1.3409 1.3431 1.3649 1.0084 1.0096 1.3715 1.0094 1.0094 1.3985 1.4924 1.4243 1.513 1.5392 1.0922 1.095 1.405 1.4049 1.3951 1.0857 1.3951 1.0857 1.0939 1.0943 1.0948 1.3934 1.0842 1.3935 1.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 7 10 10 10 27 14 14 29 7 7 9 2 2 6 7 7 7 13 13 18 6 6 11 3 3 4 9 9 15 9 9 16 8 8 8 22 22 23 2 2 3 11 11 17 12 12 17 1 1 15 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 14 14 27 28 28 29 30 30 9 10 10 6 8 8 13 18 19 18 19 19 11 12 12 4 6 6 15 20 20 16 21 21 22 23 24 23 24 24 3 5 5 17 25 25 17 26 26 15 16 16 116.4355 116.2573 118.9356 116.3294 116.578 115.9276 116.2707 116.0347 123.8837 115.5983 120.5173 122.5344 114.8205 122.6005 111.778 110.6407 107.8215 109.6347 109.2038 107.6472 120.7401 121.1483 118.1021 116.2305 122.3967 121.3583 121.3559 119.4922 119.1513 121.3613 119.4456 119.1931 110.6547 110.5907 111.0792 108.2869 108.0777 108.0458 126.7743 116.7408 116.4606 118.9059 120.6297 120.4638 118.9043 120.6288 120.4661 119.3181 119.3159 121.3659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 14 14 7 7 14 14 10 10 27 27 28 28 29 29 30 30 9 9 10 10 7 7 10 10 7 7 9 9 2 2 2 6 6 6 7 7 7 18 18 18 19 19 19 6 6 12 12 6 6 11 11 9 9 20 20 9 9 21 21 11 11 25 25 12 12 26 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 7 7 14 14 10 10 14 14 10 10 10 10 14 14 14 14 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 8 3 5 4 6 2 5 3 6 3 6 2 3 2 3 2 8 2 8 11 12 11 12 3 4 3 4 13 18 19 13 18 19 22 23 24 22 23 24 22 23 24 15 20 15 20 16 21 16 21 17 25 17 25 17 26 17 26 1 16 1 16 1 15 1 -0.0147 -177.6417 -0.5387 177.5968 178.2847 -0.3494 0.7167 -177.4234 162.5586 -18.7919 14.9941 -166.3564 19.7222 -161.946 161.3712 -20.2971 179.994 -2.5627 0.3089 177.7521 105.9528 -75.1835 -74.3768 104.4869 -0.1175 -178.6827 -179.8141 1.6207 78.5686 -158.9405 -41.4647 -99.0566 23.4342 140.9101 -57.1794 -177.1686 62.8672 179.7568 59.7676 -60.1965 62.0399 -57.9492 -177.9134 179.4417 -0.8326 0.5441 -179.7302 -179.7159 0.3323 -0.823 179.2252 -0.004 179.7202 -179.7307 -0.0064 0.553 -179.7603 -179.495 0.1917 179.8483 -0.284 0.1236 179.9913 179.8819 0.0142 0.1947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6913 2.0839 1.2430 2.5230 -110.1699 -98.6424 -101.3138 -2.9735 -5.0062 0.2286 -6.7946 4.7330 2.0616 -2.9735 -5.0062 0.2286 -269.4275 34.8173 10.1734 -44.3918 12.4976 23.7550 -16.7883 -0.1062 1.7774 -1.7593 -5326.9121 -1129.7360 -406.6526 -204.6423 -185.0177 -153.8816 18.8964 -57.6534 42.6655 -1154.4573 -977.1591 -299.6631 12.7999 -17.8918 -31.6474 0 -1144.3854693 4.641E-9 4.58E-7 -5.0515994,3.5188827,1.5327167,-2.2106996,-3.7220095,0.1699794 C01 [X(C12H13Cl1N4)] -0.2719942 0.8198788 0.4890304 0.000000004 0.000000038 -0.000000161 -0.000000059 0.000000160 0.000000232 0.000000018 -0.000000108 -0.000000656 0.000000027 -0.000000227 -0.000001067 0.000000001 -0.000000018 -0.000000223 0.000000014 -0.000000035 -0.000000155 0.000000028 0.000000158 0.000000262 -0.000000026 0.000000255 0.000000783 0.000000018 0.000000034 -0.000000159 -0.000000055 -0.000000028 -0.000000656 0.000000043 -0.000000423 -0.000000201 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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 0 235.6081999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;4;5;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.4542,.3259,.0968;-2.7136,-.9458,.2781;-2.6816,1.3773,-.3278;-.7138,2.5256,-.6248;-4.668,.22,-.1237;-.6015,.1833,.02;-1.3655,-.9524,.3068;-.7435,-2.2961,.6176;.8905,.2099,.0429;-1.3411,1.3578,-.2998;1.6265,.2451,-1.1534;1.5986,.2245,1.2562;-.7393,-3.2217,-.6122;-3.2988,.2189,-.0429;3.0212,.2819,-1.1469;2.993,.2553,1.2827;3.6892,.2836,.0759;.2769,-2.1719,.9869;-1.3312,-2.7608,1.4162;1.1021,.2392,-2.104;1.0513,.2108,2.1938;-1.7551,-3.3612,-.9936;-.3318,-4.2037,-.3534;-.1284,-2.8027,-1.4183;3.5775,.3042,-2.0772;3.5276,.2624,2.226;.2538,2.6474,-.3684;-1.2879,3.356,-.6293;-5.1386,-.5364,.3508;-5.1177,1.1223,-.0739; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 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 R30 R31 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 11 11 12 12 13 13 13 15 15 16 16 17 7 14 10 14 10 27 28 14 29 30 7 9 10 8 13 18 19 11 12 15 20 16 21 22 23 24 17 25 17 26 1.7657 1.3484 1.3424 1.3409 1.3431 1.3649 1.0084 1.0096 1.3715 1.0094 1.0094 1.3985 1.4924 1.4243 1.513 1.5392 1.0922 1.095 1.405 1.4049 1.3951 1.0857 1.3951 1.0857 1.0939 1.0943 1.0948 1.3934 1.0842 1.3935 1.0842 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 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 7 10 10 10 27 14 14 29 7 7 9 2 2 6 7 7 7 13 13 18 6 6 11 3 3 4 9 9 15 9 9 16 8 8 8 22 22 23 2 2 3 11 11 17 12 12 17 1 1 15 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 14 14 27 28 28 29 30 30 9 10 10 6 8 8 13 18 19 18 19 19 11 12 12 4 6 6 15 20 20 16 21 21 22 23 24 23 24 24 3 5 5 17 25 25 17 26 26 15 16 16 116.4355 116.2573 118.9356 116.3294 116.578 115.9276 116.2707 116.0347 123.8837 115.5983 120.5173 122.5344 114.8205 122.6005 111.778 110.6407 107.8215 109.6347 109.2038 107.6472 120.7401 121.1483 118.1021 116.2305 122.3967 121.3583 121.3559 119.4922 119.1513 121.3613 119.4456 119.1931 110.6547 110.5907 111.0792 108.2869 108.0777 108.0458 126.7743 116.7408 116.4606 118.9059 120.6297 120.4638 118.9043 120.6288 120.4661 119.3181 119.3159 121.3659 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 14 14 7 7 14 14 10 10 27 27 28 28 29 29 30 30 9 9 10 10 7 7 10 10 7 7 9 9 2 2 2 6 6 6 7 7 7 18 18 18 19 19 19 6 6 12 12 6 6 11 11 9 9 20 20 9 9 21 21 11 11 25 25 12 12 26 26 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 7 7 14 14 10 10 14 14 10 10 10 10 14 14 14 14 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 8 3 5 4 6 2 5 3 6 3 6 2 3 2 3 2 8 2 8 11 12 11 12 3 4 3 4 13 18 19 13 18 19 22 23 24 22 23 24 22 23 24 15 20 15 20 16 21 16 21 17 25 17 25 17 26 17 26 1 16 1 16 1 15 1 15 -0.0147 -177.6417 -0.5387 177.5968 178.2847 -0.3494 0.7167 -177.4234 162.5586 -18.7919 14.9941 -166.3564 19.7222 -161.946 161.3712 -20.2971 179.994 -2.5627 0.3089 177.7521 105.9528 -75.1835 -74.3768 104.4869 -0.1175 -178.6827 -179.8141 1.6207 78.5686 -158.9405 -41.4647 -99.0566 23.4342 140.9101 -57.1794 -177.1686 62.8672 179.7568 59.7676 -60.1965 62.0399 -57.9492 -177.9134 179.4417 -0.8326 0.5441 -179.7302 -179.7159 0.3323 -0.823 179.2252 -0.004 179.7202 -179.7307 -0.0064 0.553 -179.7603 -179.495 0.1917 179.8483 -0.284 0.1236 179.9913 179.8819 0.0142 0.1947 -179.673 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|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. 0.00127 0.00135 0.00265 0.00593 0.00945 0.01071 0.01214 0.01272 0.01454 0.01680 0.01736 0.01809 0.01915 0.02245 0.02275 0.02332 0.02545 0.02674 0.02796 0.02827 0.02929 0.03870 0.04158 0.04362 0.04619 0.04673 0.05344 0.07643 0.10977 0.11072 0.11340 0.11480 0.11756 0.11881 0.12180 0.12608 0.12852 0.13255 0.13664 0.15396 0.15885 0.16676 0.17634 0.18202 0.18948 0.19151 0.19522 0.19963 0.20781 0.22116 0.24261 0.25329 0.26266 0.26395 0.28289 0.29182 0.30309 0.32058 0.33663 0.33782 0.33923 0.34517 0.34679 0.36032 0.36281 0.36520 0.36664 0.38000 0.39446 0.40591 0.41504 0.41936 0.46240 0.46483 0.46806 0.47503 0.47544 0.48079 0.48292 0.49673 0.50754 0.51411 0.55993 0.58829 Angle between quadratic step and forces= 82.46 degrees. 1 2 0.00000394 0.00000000 0.00000000 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 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 3.33666 2.54813 2.53685 2.53400 2.53816 2.57925 1.90564 1.90784 2.59178 1.90747 1.90751 2.64275 2.82026 2.69154 2.85909 2.90874 2.06401 2.06922 2.65513 2.65494 2.63643 2.05164 2.63626 2.05167 2.06722 2.06788 2.06881 2.63315 2.04882 2.63329 2.04882 2.03218 2.02907 2.07582 2.03033 2.03467 2.02332 2.02931 2.02519 2.16218 2.01757 2.10342 2.13863 2.00400 2.13978 1.95089 1.93105 1.88184 1.91349 1.90597 1.87880 2.10731 2.11444 2.06127 2.02860 2.13623 2.11810 2.11806 2.08553 2.07958 2.11815 2.08472 2.08031 1.93129 1.93017 1.93870 1.88996 1.88631 1.88575 2.21263 2.03751 2.03262 2.07530 2.10539 2.10249 2.07527 2.10537 2.10253 2.08249 2.08246 2.11823 -0.00026 -3.10043 -0.00940 3.09965 3.11165 -0.00610 0.01251 -3.09662 2.83718 -0.32798 0.26170 -2.90347 0.34422 -2.82649 2.81646 -0.35425 3.14149 -0.04473 0.00539 3.10236 1.84922 -1.31220 -1.29812 1.82364 -0.00205 -3.11860 -3.13835 0.02829 1.37128 -2.77404 -0.72369 -1.72886 0.40900 2.45935 -0.99797 -3.09217 1.09724 3.13735 1.04314 -1.05063 1.08280 -1.01140 -3.10517 3.13185 -0.01453 0.00950 -3.13688 -3.13663 0.00580 -0.01436 3.12807 -0.00007 3.13671 -3.13689 -0.00011 0.00965 -3.13741 -3.13278 0.00335 3.13894 -0.00496 0.00216 3.14144 3.13953 0.00025 0.00340 -3.13589 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 3.33666 2.54813 2.53685 2.53400 2.53816 2.57925 1.90564 1.90784 2.59178 1.90747 1.90751 2.64275 2.82026 2.69154 2.85909 2.90874 2.06401 2.06922 2.65513 2.65494 2.63643 2.05164 2.63626 2.05167 2.06722 2.06788 2.06881 2.63315 2.04882 2.63329 2.04882 2.03218 2.02907 2.07582 2.03033 2.03467 2.02332 2.02931 2.02519 2.16218 2.01757 2.10342 2.13863 2.00400 2.13978 1.95089 1.93105 1.88184 1.91349 1.90597 1.87880 2.10731 2.11444 2.06127 2.02860 2.13623 2.11810 2.11806 2.08553 2.07958 2.11815 2.08472 2.08031 1.93129 1.93017 1.93870 1.88996 1.88631 1.88575 2.21263 2.03751 2.03262 2.07530 2.10539 2.10249 2.07527 2.10537 2.10253 2.08249 2.08246 2.11823 -0.00026 -3.10043 -0.00940 3.09965 3.11165 -0.00610 0.01251 -3.09662 2.83718 -0.32798 0.26170 -2.90347 0.34422 -2.82649 2.81646 -0.35425 3.14149 -0.04473 0.00539 3.10236 1.84923 -1.31219 -1.29811 1.82365 -0.00205 -3.11860 -3.13835 0.02829 1.37128 -2.77404 -0.72370 -1.72886 0.40900 2.45935 -0.99797 -3.09217 1.09724 3.13735 1.04314 -1.05063 1.08280 -1.01140 -3.10517 3.13185 -0.01453 0.00950 -3.13688 -3.13663 0.00580 -0.01436 3.12807 -0.00007 3.13671 -3.13689 -0.00011 0.00965 -3.13741 -3.13278 0.00335 3.13894 -0.00496 0.00216 3.14144 3.13953 0.00025 0.00340 -3.13589 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000020 0.000004 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.106533e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 11 11 12 12 13 13 13 15 15 16 16 17 7 14 10 14 10 27 28 14 29 30 7 9 10 8 13 18 19 11 12 15 20 16 21 22 23 24 17 25 17 26 1.7657 1.3484 1.3424 1.3409 1.3431 1.3649 1.0084 1.0096 1.3715 1.0094 1.0094 1.3985 1.4924 1.4243 1.513 1.5392 1.0922 1.095 1.405 1.4049 1.3951 1.0857 1.3951 1.0857 1.0939 1.0943 1.0948 1.3934 1.0842 1.3935 1.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 7 10 10 10 27 14 14 29 7 7 9 2 2 6 7 7 7 13 13 18 6 6 11 3 3 4 9 9 15 9 9 16 8 8 8 22 22 23 2 2 3 11 11 17 12 12 17 1 1 15 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 14 14 27 28 28 29 30 30 9 10 10 6 8 8 13 18 19 18 19 19 11 12 12 4 6 6 15 20 20 16 21 21 22 23 24 23 24 24 3 5 5 17 25 25 17 26 26 15 16 16 116.4355 116.2573 118.9356 116.3294 116.578 115.9276 116.2707 116.0347 123.8837 115.5983 120.5173 122.5344 114.8205 122.6005 111.778 110.6407 107.8215 109.6347 109.2038 107.6472 120.7401 121.1483 118.1021 116.2305 122.3967 121.3583 121.3559 119.4922 119.1513 121.3613 119.4456 119.1931 110.6547 110.5907 111.0792 108.2869 108.0777 108.0458 126.7743 116.7408 116.4606 118.9059 120.6297 120.4638 118.9043 120.6288 120.4661 119.3181 119.3159 121.3659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 14 14 7 7 14 14 10 10 27 27 28 28 29 29 30 30 9 9 10 10 7 7 10 10 7 7 9 9 2 2 2 6 6 6 7 7 7 18 18 18 19 19 19 6 6 12 12 6 6 11 11 9 9 20 20 9 9 21 21 11 11 25 25 12 12 26 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 7 7 14 14 10 10 14 14 10 10 10 10 14 14 14 14 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 8 3 5 4 6 2 5 3 6 3 6 2 3 2 3 2 8 2 8 11 12 11 12 3 4 3 4 13 18 19 13 18 19 22 23 24 22 23 24 22 23 24 15 20 15 20 16 21 16 21 17 25 17 25 17 26 17 26 1 16 1 16 1 15 1 -0.0147 -177.6417 -0.5387 177.5968 178.2847 -0.3494 0.7167 -177.4234 162.5586 -18.7919 14.9941 -166.3564 19.7222 -161.946 161.3712 -20.2971 179.994 -2.5627 0.3089 177.7521 105.9528 -75.1835 -74.3768 104.4869 -0.1175 -178.6827 -179.8141 1.6207 78.5686 -158.9405 -41.4647 -99.0566 23.4342 140.9101 -57.1794 -177.1686 62.8672 179.7568 59.7676 -60.1965 62.0399 -57.9492 -177.9134 179.4417 -0.8326 0.5441 -179.7302 -179.7159 0.3323 -0.823 179.2252 -0.004 179.7202 -179.7307 -0.0064 0.553 -179.7603 -179.495 0.1917 179.8483 -0.284 0.1236 179.9913 179.8819 0.0142 0.1947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d,p) (6D, 7F) 30 30 30 1.00e+00 60 F 0.000000 8.268219 0.000000 8.214434 2.401051 0.000000 6.588155 4.106701 2.297578 0.000000 10.125130 2.310862 2.307963 4.604570 0.000000 6.057917 2.408792 2.423489 2.432038 4.069129 0.000000 6.941686 1.348412 2.749999 3.659130 3.530737 1.398482 0.000000 6.749655 2.412478 4.259612 4.979306 4.720391 2.554362 1.512964 0.000000 4.565540 3.792153 3.776203 2.895119 5.560931 1.492416 2.551514 3.046395 0.000000 6.884626 2.743034 1.340935 1.364882 3.520453 1.424300 2.388636 3.814415 2.532734 0.000000 4.027532 4.722731 4.530250 3.310165 6.378192 2.518940 3.538154 3.900174 1.405034 3.282263 0.000000 4.027472 4.573959 4.707203 3.765660 6.416653 2.523934 3.327520 3.499517 1.404933 3.513831 2.409900 0.000000 7.172733 3.141722 5.000443 5.747380 5.245820 3.465950 2.527125 1.539241 3.855066 4.629402 4.231875 4.564338 0.000000 8.754813 1.342442 1.343135 3.513059 1.371511 2.698263 2.287378 3.645772 4.190184 2.279409 5.049045 5.066778 4.325894 0.000000 2.732880 6.035343 5.864467 4.388245 7.757139 3.807277 4.783265 4.892060 2.441423 4.572100 1.395141 2.793219 5.167411 6.415985 0.000000 2.732915 5.917563 6.004482 4.746919 7.789085 3.810562 4.626879 4.573161 2.441321 4.743862 2.793265 1.395050 5.441595 6.430088 2.429946 0.000000 1.765687 6.522861 6.476539 4.990356 8.359744 4.292231 5.208725 5.157204 2.799856 5.157357 2.401526 2.401496 5.689641 6.989298 1.393401 1.393479 0.000000 5.816869 3.308877 4.803929 5.064107 5.604110 2.693178 2.155705 1.092229 2.634523 4.090450 3.499187 2.749909 2.166119 4.422918 4.255015 3.654617 4.301493 0.000000 7.570382 2.549588 4.689251 5.700244 4.731845 3.339057 2.121818 1.094986 3.955654 4.461768 4.938261 4.185862 2.162647 3.857370 5.896647 5.273905 6.022364 1.765529 0.000000 4.877754 4.651682 4.331998 3.273106 6.100434 2.723429 3.649781 4.152256 2.157490 3.236562 1.085681 3.396757 4.194507 4.859671 2.144941 3.878926 3.383372 4.005995 5.226130 0.000000 4.878161 4.379683 4.653323 4.051934 6.170916 2.730858 3.279421 3.462645 2.156913 3.641006 3.396453 1.085698 4.781394 4.891440 3.878879 2.145325 3.383652 2.780851 3.887328 4.298195 0.000000 8.170542 2.893184 4.873978 5.989581 4.697584 3.862877 2.764981 2.180326 4.563595 4.787665 4.946333 5.400566 1.093927 4.013068 6.008997 6.387923 6.638389 3.076665 2.519329 4.728551 5.549245 0.000000 7.361968 4.084870 6.055617 6.745643 6.198786 4.411166 3.474985 2.179782 4.596918 5.652610 4.926183 5.091833 1.094277 5.334779 5.656226 5.797833 6.040590 2.509095 2.492432 4.986005 5.281011 1.773509 0.000000 6.576397 3.606869 5.018051 5.418801 5.605449 3.347981 2.816022 2.186300 3.499868 4.475638 3.526888 4.393100 1.094768 4.590638 4.416773 5.137132 5.131414 2.519351 3.079369 3.352223 4.849697 1.771562 1.771489 0.000000 2.872107 6.832867 6.586936 5.045699 8.474121 4.677323 5.629917 5.717947 3.423986 5.334912 2.159439 3.877400 5.763097 7.171423 1.084188 3.410741 2.156124 5.139458 6.759701 2.476423 4.963049 6.560948 6.210965 4.880654 0.000000 2.872177 6.648738 6.805731 5.589077 8.525771 4.682047 5.394540 5.232064 3.423861 5.593105 3.877444 2.159349 6.196803 7.193677 3.410740 1.084189 2.156219 4.245903 5.779555 4.963095 2.477018 7.169539 6.441607 6.003422 4.303673 0.000000 5.714002 4.704773 3.198666 1.008422 5.493283 2.637138 4.004638 5.138636 2.552602 2.052236 2.876065 3.212180 5.957568 4.315656 3.722893 3.993918 4.193636 5.006289 5.911517 3.087338 3.624608 6.366370 6.876182 5.563504 4.411041 4.809994 0.000000 7.427327 4.621888 2.438967 1.009585 4.638423 3.310459 4.409679 5.813629 3.885244 2.025959 4.294940 4.657618 6.600618 3.772145 5.318487 5.621088 5.891393 5.968126 6.449944 4.195427 4.830556 6.743357 7.625011 6.316448 5.923000 6.396224 1.716739 0.000000 10.630948 2.460440 3.187483 5.468716 1.009388 4.605738 3.796266 4.741880 6.082943 4.293337 6.974305 6.840242 5.243350 2.027440 8.336377 8.223109 8.870080 5.692758 4.536478 6.750874 6.501534 4.608253 6.086985 5.776596 9.086974 8.902654 6.303401 5.562366 0.000000 10.603273 3.190747 2.462579 4.654796 1.009410 4.613742 4.304495 5.594470 6.078199 3.790716 6.886187 6.905355 6.191210 2.031126 8.252207 8.269004 8.848005 6.409284 5.624661 6.602048 6.635501 5.679417 7.165919 6.489005 8.960420 8.987188 5.591625 4.468269 1.712363 0.000000 0.9369492 0.2140373 0.1886483 1 -1144.38546929 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1441289082. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.81D-14 1.08D-09 XBig12= 2.66D+02 6.36D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.81D-14 1.08D-09 XBig12= 2.50D+01 7.90D-01. 90 vectors produced by pass 2 Test12= 1.81D-14 1.08D-09 XBig12= 3.56D-01 8.63D-02. 90 vectors produced by pass 3 Test12= 1.81D-14 1.08D-09 XBig12= 1.29D-03 6.63D-03. 90 vectors produced by pass 4 Test12= 1.81D-14 1.08D-09 XBig12= 2.55D-06 2.04D-04. 72 vectors produced by pass 5 Test12= 1.81D-14 1.08D-09 XBig12= 4.09D-09 6.29D-06. 22 vectors produced by pass 6 Test12= 1.81D-14 1.08D-09 XBig12= 3.33D-12 1.97D-07. 3 vectors produced by pass 7 Test12= 1.81D-14 1.08D-09 XBig12= 3.05D-15 6.95D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 547 with 93 vectors. Isotropic polarizability for W= 0.000000 216.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT5171.500S 2025-11-21T11:08:22.000 -10.28269 -10.27095 -10.25823 -10.23378 -10.21165 -10.20744 -10.20741 -10.20413 -10.20409 -10.19083 -10.18453 -10.17682 -9.47179 -7.23560 -7.22617 -7.22583 -0.99548 -0.93685 -0.89548 -0.89048 -0.85856 -0.84423 -0.78687 -0.76142 -0.75987 -0.71646 -0.65670 -0.64187 -0.62338 -0.59967 -0.59172 -0.55778 -0.53257 -0.52232 -0.49445 -0.47661 -0.47299 -0.47168 -0.45231 -0.43861 -0.43805 -0.43252 -0.42190 -0.42116 -0.39877 -0.37877 -0.37689 -0.36612 -0.35701 -0.34993 -0.34403 -0.33685 -0.31948 -0.30628 -0.29722 -0.26659 -0.26232 -0.25022 -0.23868 -0.21371 -0.02179 -0.01949 -0.00954 0.01494 0.02321 0.09896 0.10349 0.11656 0.12461 0.13429 0.13745 0.14380 0.14713 0.15382 0.16348 0.16490 0.17323 0.18111 0.18611 0.19967 0.21247 0.23952 0.24950 0.26578 0.28098 0.28405 0.28625 0.30417 0.32521 0.33253 0.35019 0.36731 0.39029 0.39761 0.40669 0.41457 0.43542 0.44390 0.46399 0.49966 0.50593 0.51244 0.52592 0.53339 0.54256 0.55260 0.55454 0.56162 0.56795 0.57627 0.57972 0.58981 0.59404 0.60011 0.60439 0.60633 0.61181 0.62871 0.64124 0.65287 0.65833 0.66731 0.67086 0.68292 0.70246 0.71461 0.73540 0.74313 0.75426 0.77583 0.77787 0.78744 0.79540 0.80265 0.81269 0.81814 0.83097 0.83863 0.84147 0.85088 0.86010 0.86210 0.86619 0.87100 0.87588 0.87656 0.89586 0.90051 0.90877 0.91710 0.92510 0.93851 0.95488 0.96125 0.97030 0.97784 0.98539 1.00532 1.00960 1.02838 1.04442 1.06879 1.08755 1.10370 1.11613 1.13077 1.15607 1.17282 1.18105 1.20273 1.24049 1.25668 1.27942 1.30688 1.31659 1.32425 1.34224 1.36572 1.37574 1.38264 1.38692 1.39924 1.40887 1.42790 1.43880 1.45044 1.49302 1.51379 1.53244 1.53633 1.55971 1.59002 1.63257 1.65060 1.65504 1.67505 1.72346 1.74901 1.76999 1.77938 1.78197 1.81444 1.82535 1.84973 1.85649 1.86897 1.88189 1.90330 1.90624 1.91683 1.92264 1.93952 1.94973 1.97060 1.99223 2.00393 2.01909 2.04205 2.05188 2.06427 2.06527 2.07621 2.08202 2.10631 2.11656 2.11890 2.12795 2.13533 2.14455 2.17288 2.17565 2.22233 2.23458 2.26410 2.26987 2.27991 2.29828 2.30987 2.32531 2.34668 2.35157 2.37170 2.38451 2.40047 2.40285 2.41375 2.42114 2.44191 2.45505 2.46120 2.46338 2.47762 2.47952 2.51493 2.51643 2.53033 2.55220 2.57869 2.58829 2.60622 2.60976 2.63154 2.64977 2.65180 2.66757 2.69379 2.70354 2.72344 2.74638 2.75444 2.76334 2.77533 2.78442 2.79298 2.82724 2.84602 2.87352 2.88722 2.91418 2.92958 2.97160 2.98406 3.04930 3.08053 3.09109 3.18775 3.19879 3.23845 3.24638 3.27606 3.28519 3.32946 3.33527 3.35324 3.40820 3.45166 3.49866 3.50082 3.55438 3.56392 3.59094 3.77808 4.01524 4.07835 4.12916 4.14871 4.16085 4.20384 4.23972 4.26336 4.30285 4.33719 4.40993 4.42924 4.44089 4.46976 4.66408 4.71857 4.82408 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl N N N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.045788 -0.574520 -0.583593 -0.653933 -0.641332 -0.031615 0.265400 -0.221698 -0.018687 0.485421 -0.097102 -0.093402 -0.320404 0.600569 -0.080981 -0.082670 -0.097735 0.107893 0.112573 0.116480 0.115954 0.114990 0.111222 0.111122 0.127724 0.127772 0.289278 0.287658 0.284613 0.284794 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl N N N N C C C C C C C C C C C C -0.045788 -0.574520 -0.583593 -0.076998 -0.071926 -0.031615 0.265400 -0.001232 -0.018687 0.485421 0.019377 0.022552 0.016930 0.600569 0.046743 0.045102 -0.097735 0.00000 319.195 9.986 172.647 0.160 -17.132 158.608 345.110 15.305 204.653 -0.638 -24.189 200.560 -3.9251 0.0008 0.0020 0.0022 2.0191 2.7210 23.8458 37.0886 46.4148 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8157 37.0543 46.4123 55.1178 110.1010 150.3926 170.5897 205.7055 215.0916 231.0783 286.8652 298.3187 331.0683 347.4179 354.8009 370.1067 420.5085 443.3671 451.0190 465.2043 465.8923 503.6305 525.1589 549.5986 593.4029 603.4459 644.2091 661.6427 691.2633 733.1783 741.6346 758.6172 800.1934 815.3051 841.8812 844.9123 933.9707 968.3102 976.4801 997.5702 1017.2587 1023.5963 1042.8933 1076.0706 1100.6847 1107.8190 1127.9602 1133.8410 1175.2118 1200.7681 1270.7357 1299.9542 1315.4868 1325.3874 1327.2202 1352.1912 1403.8316 1425.5456 1437.9123 1461.5058 1487.6059 1489.9198 1500.7351 1515.2330 1529.0986 1586.5487 1610.1275 1612.1028 1623.8889 1637.4863 1641.5897 3046.2514 3066.4895 3113.4431 3120.6466 3133.6607 3198.6476 3198.9928 3221.3608 3222.6719 3594.4343 3596.0120 3719.5020 3721.4890 3.7841 3.4748 4.9047 4.3858 4.3443 5.3750 5.4460 2.2074 5.4473 1.7149 5.4600 3.9879 2.5172 2.4044 3.6170 1.4439 2.9968 1.4553 2.1782 1.1612 4.7388 1.8508 2.3445 4.5653 2.8614 5.2832 7.1364 5.4971 5.4442 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