Gaussian 16 GINC-ART GMALLOCI remark line goes here ES64L-G16RevA.03 17-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 37 37 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight)NoSymm Int=UltraFine Freq Test 282.2110999999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;6;7;8;2;3;4;5;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9571,-.7478,-1.0576;4.8684,-2.0933,-.1666;2.4921,1.5454,1.4405;.4368,3.0473,-.7327;-1.4447,2.14,.1986;1.66,.6474,-.5773;-4.6317,-.4415,.4103;-6.9727,.1637,.1804;2.0749,-.7218,-.9541;2.979,-.6941,.308;.7602,-1.5035,-1.0527;2.4146,.7225,.5561;4.4738,-.7475,.1011;.299,.753,-.6299;-.2794,-.4196,-.9173;5.2198,-.2465,1.3325;-.3514,2.0251,-.3325;-2.3392,-1.2005,.6506;-3.8027,-1.5891,.7894;-5.8997,-.6393,.4534;5.0046,-2.5578,.6624;-4.3315,.4786,.1216;-6.8448,1.1605,.0796;-7.893,-.2401,.0796;2.5606,-1.0837,-1.8603;2.9632,-1.4985,1.0434;.6817,-1.9211,-2.0564;.6809,-2.156,-.1832;4.7388,-.1553,-.7748;5.5726,-1.0977,1.9149;6.0713,.3582,1.0204;4.5489,.3582,1.9427;-1.8095,-2.117,.9104;-2.2508,-.3206,1.2878;-3.996,-1.7704,1.8467;-4.0067,-2.3696,.0564;-6.0988,-1.6612,.7762; g16 Output=mol.log NProcShared=16 Mem=1Gb Chk=mol #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) No 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=8,38=5,53=1/2 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=8,38=5,53=1/2 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 remark line goes here 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 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 16 16 16 18 18 18 19 19 20 15 18 13 21 12 17 17 9 12 14 19 20 22 20 23 24 10 11 25 12 13 26 15 27 28 16 29 15 17 30 31 32 19 33 34 35 36 37 1.7152 1.808 1.4278 0.96 1.2105 1.3514 1.2209 1.4795 1.3637 1.3661 1.4656 1.2841 1.01 1.3677 1.01 1.01 1.5528 1.5327 1.09 1.5449 1.51 1.09 1.508 1.09 1.09 1.5244 1.09 1.3387 1.4594 1.09 1.09 1.09 1.5206 1.09 1.09 1.09 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 15 13 9 9 12 19 19 20 20 20 23 6 6 6 10 10 11 9 9 9 12 12 13 9 9 9 15 15 27 3 3 6 2 2 2 10 10 16 6 6 15 1 1 11 13 13 13 30 30 31 4 4 5 1 1 1 19 19 33 7 7 7 18 18 35 7 7 8 1 2 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 18 21 12 14 14 20 22 22 23 24 24 10 11 25 11 25 25 12 13 26 13 26 26 15 27 28 27 28 28 6 10 10 10 16 29 16 29 29 15 17 17 11 14 14 30 31 32 31 32 32 5 14 14 19 33 34 33 34 34 18 35 36 35 36 36 8 37 37 100.2149 109.4711 96.169 109.9453 125.3822 115.4211 128.2537 116.3252 120.0 119.9999 120.0001 86.5467 104.3493 130.0911 124.1125 114.9767 99.1696 86.2258 117.6709 121.7856 114.587 124.2655 94.6305 102.6493 108.4459 108.4457 107.9669 107.9669 120.0 132.8503 135.8287 91.042 109.4277 109.0253 107.1101 111.2314 109.3656 110.5843 111.7774 120.235 127.9317 121.9675 127.4278 110.5491 109.4711 109.4713 109.4711 109.4713 109.4714 109.4711 125.4453 109.8192 124.7354 110.7101 109.4548 109.4547 103.3582 103.3584 119.9999 108.7047 106.3124 106.3125 107.5613 107.5617 120.0002 132.6536 109.5569 117.7894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 18 18 15 15 15 21 21 21 12 12 12 14 14 14 9 9 14 14 9 9 12 12 20 20 20 22 22 22 19 19 22 22 23 23 24 24 6 6 6 11 11 11 25 25 25 6 6 6 10 10 10 25 25 25 9 9 13 13 26 26 9 9 9 12 12 12 26 26 26 9 9 27 27 28 28 2 2 2 10 10 10 29 29 29 6 6 17 17 6 6 15 15 1 1 1 33 33 33 34 34 34 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 15 15 18 18 18 13 13 13 9 9 9 9 9 9 12 12 12 12 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 11 14 19 33 34 10 16 29 10 11 25 10 11 25 3 10 3 10 15 17 15 17 18 35 36 18 35 36 8 37 8 37 7 37 7 37 12 13 26 12 13 26 12 13 26 15 27 28 15 27 28 15 27 28 3 6 3 6 3 6 2 16 29 2 16 29 2 16 29 1 14 1 14 1 14 30 31 32 30 31 32 30 31 32 1 11 1 11 4 5 4 5 7 35 36 7 35 36 7 35 36 87.0249 -90.001 -178.2436 -64.9463 68.4591 -85.3775 36.4798 156.1674 -1.0141 123.3532 -121.1565 -132.2214 -7.8541 107.6362 -173.4747 1.0175 -53.6335 120.8587 4.0942 -178.4155 -109.3552 68.1351 178.5626 -65.9065 63.0312 -1.4374 114.0935 -116.9687 179.9981 -0.0021 -0.0019 179.9979 -13.5468 166.4534 166.453 -13.5467 0.8918 -114.9722 129.4222 -104.1193 140.0167 24.411 134.0197 18.1557 -97.4499 8.1725 122.2593 -105.9142 103.8072 -142.106 -10.2796 -127.4412 -13.3544 118.472 173.2381 -0.966 -67.9704 117.8255 46.8103 -127.3938 -78.7628 160.7156 38.2795 -177.8648 61.6136 -60.8225 50.9682 -69.5534 168.0105 176.1533 -6.3686 61.717 -120.8049 -69.4105 108.0675 -20.6589 99.3412 -140.6589 100.0997 -139.9003 -19.9004 -138.1708 -18.1708 101.8291 179.0015 1.6958 1.7507 -175.555 32.9668 -147.0446 -149.9883 30.0002 -60.6456 -175.3655 54.0746 -177.7589 67.5212 -63.0387 56.4677 -58.2523 171.1878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 37 1.00e+00 60 F Berny optimization. local minimum Step number 67 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00242 0.00316 0.00414 0.00486 0.00561 0.00630 0.00939 0.01103 0.01257 0.01500 0.01788 0.01844 0.02254 0.02463 0.02659 0.03158 0.03188 0.03568 0.03870 0.04106 0.04214 0.04529 0.04826 0.05129 0.05217 0.05442 0.05611 0.05666 0.05790 0.05933 0.06378 0.07064 0.07277 0.07532 0.07802 0.08175 0.08870 0.09593 0.10475 0.10864 0.11413 0.11792 0.12831 0.13108 0.14961 0.15836 0.15890 0.15964 0.16170 0.16425 0.17004 0.17226 0.17874 0.19161 0.19637 0.20084 0.20455 0.21891 0.23539 0.24201 0.24344 0.24665 0.25052 0.25700 0.27185 0.28023 0.28451 0.29319 0.30125 0.30843 0.31315 0.31657 0.33007 0.33587 0.34377 0.34735 0.34778 0.34802 0.34809 0.34820 0.34825 0.34840 0.34851 0.34870 0.34912 0.35120 0.35426 0.35581 0.37451 0.41293 0.42008 0.44437 0.45990 0.46448 0.49703 0.52931 0.55243 0.55580 0.70576 0.73475 0.77206 0.89622 0.99169 3.28486 -1.17565768e-11 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 R32 R33 R34 R35 R36 R37 R38 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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3.36069 3.49938 2.70062 1.83058 2.29027 2.34277 2.41719 2.83235 2.66093 2.69849 2.75334 2.46793 2.00911 2.50231 1.92155 1.90444 2.93949 2.91701 2.06485 2.91561 2.89814 2.07315 2.89545 2.06653 2.07536 2.88595 2.07224 2.55381 2.88186 2.07220 2.06608 2.06757 2.89725 2.06529 2.06381 2.06923 2.06708 2.05353 1.78406 1.87692 1.61891 1.92536 2.16041 2.18532 2.09063 2.00381 2.08265 2.10771 2.09218 1.54849 1.82313 1.95312 2.13984 1.98194 1.95832 1.49408 2.05463 1.97359 2.06650 1.91873 1.92220 1.79422 1.94688 1.97098 1.95052 1.93694 1.86613 2.28397 2.38117 1.61658 1.92331 1.95705 1.82279 1.95416 1.89250 1.90839 1.91023 2.05623 2.31672 2.13173 2.19229 1.95657 1.93035 1.92448 1.93427 1.89141 1.88273 1.89942 2.21751 2.03131 2.03369 1.99318 1.84739 1.89234 1.90259 1.93832 1.88518 1.95983 1.90847 1.88480 1.90972 1.91775 1.88154 2.12960 2.09425 2.05934 1.25639 -1.96894 1.58088 -2.60927 -0.59025 -1.19439 0.99496 3.05950 -0.07351 2.08064 -2.07984 -2.30218 -0.14802 1.97468 -3.01565 0.07418 -0.97763 2.11219 0.07267 -3.06696 -1.81266 1.33089 -1.91168 0.21155 2.25444 1.13619 -3.02377 -0.98088 3.06861 -0.07557 0.01662 -3.12756 -0.04186 3.10227 3.13832 -0.00073 0.06720 -2.02548 1.98381 -1.78966 2.40085 0.12695 2.04665 -0.04603 -2.31993 0.15679 2.24934 -1.93157 1.86560 -2.32504 -0.22276 -1.96248 0.13007 2.23235 3.01318 -0.07160 -1.18846 2.00994 1.04140 -2.04338 -1.11409 2.97811 0.87111 -2.87170 1.22050 -0.88650 1.18326 -1.00773 -3.11473 2.94149 -0.12664 0.85146 -2.21667 -1.22988 1.98518 -1.08641 1.00530 3.10956 1.08592 -3.10556 -1.00129 -3.09951 -1.00780 1.09646 -3.02681 0.03827 0.11242 -3.10569 0.95456 -2.15046 -2.18452 0.99365 -0.96094 -3.08346 1.13714 -3.02274 1.13793 -0.92466 1.18544 -0.93708 -2.99968 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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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1.97099 1.95052 1.93694 1.86613 2.28397 2.38117 1.61658 1.92331 1.95705 1.82279 1.95416 1.89250 1.90839 1.91023 2.05623 2.31672 2.13173 2.19229 1.95657 1.93035 1.92448 1.93427 1.89141 1.88273 1.89942 2.21751 2.03132 2.03369 1.99318 1.84739 1.89234 1.90259 1.93832 1.88518 1.95983 1.90847 1.88480 1.90971 1.91775 1.88154 2.12960 2.09425 2.05934 1.25639 -1.96894 1.58088 -2.60927 -0.59025 -1.19439 0.99495 3.05949 -0.07352 2.08064 -2.07985 -2.30218 -0.14802 1.97467 -3.01564 0.07418 -0.97763 2.11219 0.07267 -3.06696 -1.81266 1.33090 -1.91168 0.21155 2.25444 1.13620 -3.02376 -0.98087 3.06861 -0.07557 0.01661 -3.12756 -0.04186 3.10227 3.13833 -0.00073 0.06721 -2.02548 1.98381 -1.78965 2.40085 0.12695 2.04665 -0.04603 -2.31992 0.15679 2.24934 -1.93157 1.86560 -2.32504 -0.22276 -1.96247 0.13007 2.23235 3.01318 -0.07160 -1.18846 2.00994 1.04139 -2.04339 -1.11410 2.97810 0.87110 -2.87171 1.22049 -0.88651 1.18325 -1.00773 -3.11473 2.94150 -0.12664 0.85147 -2.21667 -1.22987 1.98518 -1.08641 1.00530 3.10957 1.08592 -3.10556 -1.00129 -3.09951 -1.00780 1.09646 -3.02682 0.03826 0.11241 -3.10570 0.95457 -2.15044 -2.18450 0.99367 -0.96094 -3.08346 1.13713 -3.02274 1.13792 -0.92467 1.18543 -0.93709 -2.99968 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000047 0.000011 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.430187e-11 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 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 16 16 16 18 18 18 19 19 20 15 18 13 21 12 17 17 9 12 14 19 20 22 20 23 24 10 11 25 12 13 26 15 27 28 16 29 15 17 30 31 32 19 33 34 35 36 37 1.7784 1.8518 1.4291 0.9687 1.212 1.2397 1.2791 1.4988 1.4081 1.428 1.457 1.306 1.0632 1.3242 1.0168 1.0078 1.5555 1.5436 1.0927 1.5429 1.5336 1.0971 1.5322 1.0936 1.0982 1.5272 1.0966 1.3514 1.525 1.0966 1.0933 1.0941 1.5332 1.0929 1.0921 1.095 1.0939 1.0867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 15 13 9 9 12 19 19 20 20 20 23 6 6 6 10 10 11 9 9 9 12 12 13 9 9 9 15 15 27 3 3 6 2 2 2 10 10 16 6 6 15 1 1 11 13 13 13 30 30 31 4 4 5 1 1 1 19 19 33 7 7 7 18 18 35 7 7 8 1 2 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 18 21 12 14 14 20 22 22 23 24 24 10 11 25 11 25 25 12 13 26 13 26 26 15 27 28 27 28 28 6 10 10 10 16 29 16 29 29 15 17 17 11 14 14 30 31 32 31 32 32 5 14 14 19 33 34 33 34 34 18 35 36 35 36 36 8 37 37 102.219 107.5397 92.7568 110.3149 123.7822 125.2096 119.7842 114.8096 119.3271 120.7631 119.8729 88.722 104.4579 111.9057 122.6037 113.5566 112.2037 85.6045 117.7217 113.0785 118.4016 109.9352 110.1339 102.8015 111.5481 112.9291 111.7566 110.9786 106.9212 130.8618 136.431 92.6229 110.1974 112.1305 104.4381 111.9651 108.4324 109.3427 109.4482 117.8134 132.7382 122.1389 125.6088 112.103 110.6008 110.2644 110.8257 108.3698 107.8726 108.8288 127.0541 116.3858 116.5216 114.2008 105.8478 108.4233 109.0104 111.0575 108.0127 112.29 109.3474 107.991 109.4186 109.8787 107.8041 122.0168 119.9918 117.9912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 18 18 15 15 15 21 21 21 12 12 12 14 14 14 9 9 14 14 9 9 12 12 20 20 20 22 22 22 19 19 22 22 23 23 24 24 6 6 6 11 11 11 25 25 25 6 6 6 10 10 10 25 25 25 9 9 13 13 26 26 9 9 9 12 12 12 26 26 26 9 9 27 27 28 28 2 2 2 10 10 10 29 29 29 6 6 17 17 6 6 15 15 1 1 1 33 33 33 34 34 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 15 15 18 18 18 13 13 13 9 9 9 9 9 9 12 12 12 12 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 11 14 19 33 34 10 16 29 10 11 25 10 11 25 3 10 3 10 15 17 15 17 18 35 36 18 35 36 8 37 8 37 7 37 7 37 12 13 26 12 13 26 12 13 26 15 27 28 15 27 28 15 27 28 3 6 3 6 3 6 2 16 29 2 16 29 2 16 29 1 14 1 14 1 14 30 31 32 30 31 32 30 31 32 1 11 1 11 4 5 4 5 7 35 36 7 35 36 7 35 71.9857 -112.8122 90.5778 -149.5004 -33.8187 -68.4333 57.007 175.2965 -4.2121 119.2121 -119.1662 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.015796508 -0.004188126 -0.003014487 -0.037738845 0.001285698 0.001011429 0.015328208 -0.003836977 0.001294332 -0.001769023 0.009454654 -0.001978933 0.070124339 0.093677491 -0.032510551 -0.019979610 -0.005350787 0.007629143 0.023499585 0.017868845 -0.012890053 -0.068162620 -0.006019853 -0.002724227 -0.001077883 -0.000758836 0.006459488 0.019456174 0.001393164 -0.000108043 -0.003532976 0.001322942 -0.005411836 0.001119597 0.000095884 0.004536761 0.017207833 0.032197889 -0.007605518 -0.029251676 0.003897140 0.009573512 -0.000540976 -0.017612856 0.007015488 -0.006054533 -0.017735559 -0.008431471 0.004407322 -0.000697875 -0.004888819 0.001495996 0.000612840 0.004251283 0.003641409 0.000230016 0.004369194 0.004030461 0.003038770 0.004274851 0.011095186 0.008504349 0.008901084 0.019547481 -0.002743754 0.003758414 -0.002035883 -0.013503384 -0.003190171 -0.006841722 -0.009563893 0.010724225 -0.015992218 0.002539381 -0.005840786 0.093677491 0.020084638 4 -1330.87732473 PT36143.900S 2021-10-17T05:10:03.000 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 31 32 33 34 35 36 37 S O O O O 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 H H H H 0.057324 -0.582845 -0.514753 -0.717041 -0.590525 -0.463143 -0.421896 -0.572335 0.066808 -0.177104 -0.215101 0.578180 0.162820 0.283574 -0.205118 -0.354276 0.447959 -0.356146 -0.087344 0.418990 0.320710 0.333042 0.340301 0.352458 0.122528 0.124699 0.131150 0.131029 0.108036 0.110317 0.124087 0.129464 0.170288 0.166130 0.190950 0.183241 0.203540 0.00000 -14.39259 -14.38688 -14.36577 -10.31455 -10.30407 -10.28526 -10.24711 -10.24451 -10.23393 -10.23210 -10.22724 -10.22049 -10.20718 -10.20144 -10.17866 -7.94735 -5.91255 -5.90887 -5.90216 -1.05878 -1.03166 -1.02317 -1.01027 -0.97899 -0.94374 -0.92701 -0.83337 -0.80262 -0.78040 -0.75006 -0.72807 -0.68484 -0.67019 -0.64096 -0.61837 -0.61371 -0.58674 -0.57521 -0.56943 -0.55875 -0.50763 -0.49929 -0.48851 -0.48355 -0.47630 -0.46924 -0.45753 -0.45410 -0.44753 -0.43369 -0.42821 -0.41644 -0.41406 -0.40961 -0.40589 -0.40224 -0.39434 -0.39032 -0.38700 -0.37452 -0.37271 -0.36488 -0.34792 -0.33210 -0.32856 -0.30662 -0.28525 -0.28232 -0.27280 -0.26093 -0.25159 -0.24479 -0.23924 -0.21371 -0.02700 -0.02078 -0.00077 0.03590 0.06287 0.07599 0.07980 0.08325 0.08958 0.10200 0.11052 0.11595 0.12075 0.12824 0.13204 0.14220 0.15543 0.15758 0.16547 0.16677 0.17417 0.17755 0.18733 0.19728 0.20525 0.20609 0.21832 0.22344 0.22889 0.23244 0.25807 0.26336 0.28277 0.29147 0.31111 0.31971 0.32850 0.34262 0.34802 0.35317 0.36256 0.40568 0.41848 0.43142 0.43514 0.45012 0.46226 0.48451 0.50185 0.50660 0.51696 0.52270 0.53091 0.53853 0.54836 0.55237 0.57021 0.57388 0.58121 0.58256 0.58988 0.59397 0.60823 0.61621 0.62546 0.62829 0.63936 0.65141 0.66258 0.66996 0.67641 0.67914 0.68775 0.71101 0.71230 0.73704 0.74573 0.75045 0.75427 0.77519 0.78463 0.79570 0.79752 0.80344 0.81150 0.81456 0.81671 0.82786 0.83179 0.84008 0.84612 0.85943 0.86123 0.86602 0.87805 0.88222 0.88932 0.89357 0.90159 0.90548 0.90973 0.91149 0.92499 0.93455 0.93931 0.95579 0.96369 0.97839 0.98086 0.99244 0.99977 1.01006 1.02498 1.03411 1.05556 1.06359 1.07437 1.08467 1.09409 1.12056 1.12211 1.13726 1.15549 1.16943 1.18311 1.19806 1.22388 1.23335 1.24504 1.27446 1.28668 1.29337 1.29792 1.31266 1.32532 1.33111 1.36710 1.38067 1.39573 1.42743 1.43326 1.46439 1.47114 1.47675 1.50486 1.51437 1.53601 1.54670 1.56216 1.58702 1.60840 1.61452 1.63240 1.64839 1.65673 1.66781 1.67182 1.69281 1.70256 1.71376 1.73207 1.74156 1.76912 1.77992 1.79441 1.79797 1.81395 1.82889 1.83012 1.84038 1.84300 1.86055 1.86676 1.87720 1.88648 1.89146 1.90127 1.91106 1.92190 1.92885 1.94602 1.95312 1.96191 1.96949 1.98394 1.99830 2.00291 2.01916 2.03010 2.04275 2.04715 2.05372 2.05555 2.06848 2.07317 2.09257 2.09424 2.11065 2.11254 2.12387 2.13401 2.14273 2.17118 2.17764 2.19517 2.21351 2.22563 2.25397 2.25545 2.26673 2.27378 2.27546 2.29287 2.31640 2.32348 2.33769 2.35279 2.37699 2.39351 2.40500 2.41012 2.41687 2.42628 2.43774 2.45057 2.47756 2.49318 2.50432 2.50870 2.53933 2.55245 2.55980 2.56911 2.58082 2.58907 2.60429 2.61149 2.64041 2.64672 2.65657 2.65963 2.67189 2.68403 2.69338 2.70405 2.71827 2.73366 2.75081 2.76171 2.76817 2.77015 2.78335 2.79500 2.81429 2.82465 2.83039 2.84422 2.86552 2.88145 2.89054 2.89215 2.91627 2.93817 2.95025 2.97331 2.98875 3.00279 3.02699 3.04358 3.06637 3.08288 3.16046 3.19259 3.19950 3.23724 3.25881 3.28147 3.29167 3.30221 3.36033 3.40654 3.41675 3.43853 3.45420 3.47681 3.48419 3.49115 3.52961 3.55800 3.75167 3.91658 3.93109 3.95529 4.02579 4.10484 4.14775 4.16053 4.23191 4.27367 4.32054 4.34758 4.41266 4.48527 4.52544 4.53298 4.61309 4.63187 4.69990 4.75354 4.91122 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 31 32 33 34 35 36 37 S O O O O 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 H H H H 0.061686 -0.566536 -0.509088 -0.580180 -0.634273 -0.489582 -0.476387 -0.568696 0.063856 -0.192540 -0.210835 0.570787 0.170275 0.208290 -0.195913 -0.335864 0.515459 -0.340099 -0.059109 0.387136 0.322896 0.369408 0.319226 0.333814 0.127722 0.141745 0.136436 0.131631 0.111933 0.112655 0.118711 0.122302 0.164704 0.163055 0.150611 0.154805 0.199956 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9644 -9.0048 15.4879 18.1590 -108.7003 -126.4807 -130.0029 14.3886 -23.7174 8.9490 13.0277 -4.7527 -8.2749 14.3886 -23.7174 8.9490 20.3921 83.2012 230.2052 24.1371 1.5061 127.6210 54.3173 14.3088 88.4909 -22.3863 -4703.6374 -1792.0317 -1632.9010 -44.1941 -439.0486 -290.4711 -154.0815 -509.1993 -64.0831 -990.3391 -952.4541 -633.4722 -71.3126 -183.4845 -134.9425 0 -1330.8773247 3.86E-9 1.256E-6 9.6857525,-3.5335347,-6.1522177,10.6975687,-17.633301,6.6533253 C01 [X(C12H17N3O4S1)] -1.1662823 -3.5427624 6.093413 -0.000001582 0.000001732 -0.000000523 0.000000120 -0.000001207 -0.000002710 0.000000556 -0.000000590 0.000001549 -0.000001481 0.000002638 0.000002279 -0.000000891 0.000001549 0.000002682 -0.000000423 0.000001304 0.000000379 0.000000707 -0.000000255 0.000000807 0.000000886 -0.000000594 0.000002329 -0.000000729 0.000000690 -0.000001152 0.000000072 -0.000000084 -0.000001213 -0.000000647 0.000000531 -0.000001507 -0.000000254 0.000000104 0.000000763 0.000000342 -0.000000288 -0.000001222 -0.000001111 0.000001581 0.000000570 0.000000019 0.000001387 -0.000000603 0.000000890 -0.000001646 -0.000000859 -0.000000253 0.000001772 0.000001783 -0.000000317 0.000000244 -0.000000821 -0.000000603 0.000000036 0.000000646 0.000000775 -0.000000716 0.000002509 0.000000685 -0.000001345 -0.000002893 -0.000000300 0.000000729 0.000001585 0.000000303 -0.000000634 0.000002918 0.000001372 -0.000002059 0.000002768 -0.000000876 0.000001351 -0.000001707 0.000000592 -0.000001147 -0.000001100 -0.000001002 0.000001322 -0.000002572 -0.000000151 -0.000000014 -0.000001993 -0.000000161 0.000000296 -0.000000986 0.000001195 -0.000002321 -0.000000965 0.000000851 -0.000001707 -0.000001053 0.000000824 -0.000001524 0.000000356 -0.000000492 0.000000669 -0.000001329 -0.000000140 0.000000071 -0.000001323 0.000000384 -0.000000833 0.000000418 -0.000000269 0.000000736 0.000001065 0.000001109 -0.000001778 0.000001124 282.2110999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;6;7;8;2;3;4;5;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1394,-2.2898,-1.8814;4.3393,-1.147,.584;.7512,1.9501,.5796;-1.0776,1.7992,-2.8931;-2.5624,1.2099,-1.3018;.7998,.3185,-1.1582;-3.291,-.5468,.5251;-2.4181,1.2159,1.7183;1.5995,-.9123,-.8549;2.0934,-.2273,.4514;.5621,-2.0554,-.8536;1.1454,.9266,.0639;3.5924,.0713,.5776;-.5358,-.0347,-1.5197;-.699,-1.3699,-1.3896;3.901,.9417,1.7939;-1.4732,1.0845,-1.9605;-2.8168,-2.8568,-.254;-3.8289,-1.8926,.3758;-2.9791,.0178,1.6607;4.1386,-1.6082,1.4119;-3.045,.0224,-.3385;-2.1884,1.7004,.8543;-2.1878,1.6351,2.6053;2.3921,-1.0748,-1.5893;1.729,-.7215,1.3605;.8766,-2.8839,-1.4944;.3874,-2.4735,.1467;3.9207,.5885,-.3319;3.6197,.4252,2.7194;4.9699,1.1675,1.8366;3.343,1.8819,1.7511;-3.3105,-3.8114,-.4525;-1.9797,-3.0437,.4221;-4.1322,-2.2729,1.3568;-4.7236,-1.8313,-.2504;-3.1812,-.4962,2.5965; Gaussian 16 GINC-ART GMALLOCI remark line goes here ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) 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 0 0 0 0 0 0 0 0 0 0 282.2110999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;6;7;8;2;3;4;5;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1394,-2.2898,-1.8814;4.3393,-1.147,.584;.7512,1.9501,.5796;-1.0776,1.7992,-2.8931;-2.5624,1.2099,-1.3018;.7998,.3185,-1.1582;-3.291,-.5468,.5251;-2.4181,1.2159,1.7183;1.5995,-.9123,-.8549;2.0934,-.2273,.4514;.5621,-2.0554,-.8536;1.1454,.9266,.0639;3.5924,.0713,.5776;-.5358,-.0347,-1.5197;-.699,-1.3699,-1.3896;3.901,.9417,1.7939;-1.4732,1.0845,-1.9605;-2.8168,-2.8568,-.254;-3.8289,-1.8926,.3758;-2.9791,.0178,1.6606;4.1386,-1.6082,1.4119;-3.045,.0224,-.3385;-2.1884,1.7004,.8543;-2.1878,1.6351,2.6053;2.3921,-1.0748,-1.5893;1.729,-.7215,1.3605;.8766,-2.8839,-1.4944;.3874,-2.4735,.1467;3.9207,.5885,-.3319;3.6197,.4252,2.7194;4.9699,1.1675,1.8366;3.343,1.8819,1.7511;-3.3105,-3.8114,-.4525;-1.9797,-3.0437,.4221;-4.1322,-2.2729,1.3568;-4.7236,-1.8313,-.2504;-3.1812,-.4962,2.5965; remark line goes here 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 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 16 16 16 18 18 18 19 19 20 15 18 13 21 12 17 17 9 12 14 19 20 22 20 23 24 10 11 25 12 13 26 15 27 28 16 29 15 17 30 31 32 19 33 34 35 36 37 1.7784 1.8518 1.4291 0.9687 1.212 1.2397 1.2791 1.4988 1.4081 1.428 1.457 1.306 1.0632 1.3242 1.0168 1.0078 1.5555 1.5436 1.0927 1.5429 1.5336 1.0971 1.5322 1.0936 1.0982 1.5272 1.0966 1.3514 1.525 1.0966 1.0933 1.0941 1.5332 1.0929 1.0921 1.095 1.0939 1.0867 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 15 13 9 9 12 19 19 20 20 20 23 6 6 6 10 10 11 9 9 9 12 12 13 9 9 9 15 15 27 3 3 6 2 2 2 10 10 16 6 6 15 1 1 11 13 13 13 30 30 31 4 4 5 1 1 1 19 19 33 7 7 7 18 18 35 7 7 8 1 2 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 18 21 12 14 14 20 22 22 23 24 24 10 11 25 11 25 25 12 13 26 13 26 26 15 27 28 27 28 28 6 10 10 10 16 29 16 29 29 15 17 17 11 14 14 30 31 32 31 32 32 5 14 14 19 33 34 33 34 34 18 35 36 35 36 36 8 37 37 102.219 107.5397 92.7568 110.3149 123.7822 125.2096 119.7842 114.8096 119.3271 120.7631 119.8729 88.722 104.4579 111.9057 122.6037 113.5566 112.2037 85.6045 117.7217 113.0785 118.4016 109.9352 110.1339 102.8015 111.5481 112.9291 111.7566 110.9786 106.9212 130.8618 136.431 92.6229 110.1974 112.1305 104.4381 111.9651 108.4324 109.3427 109.4482 117.8134 132.7382 122.1389 125.6088 112.103 110.6008 110.2644 110.8257 108.3698 107.8726 108.8288 127.0541 116.3858 116.5216 114.2008 105.8478 108.4233 109.0104 111.0575 108.0127 112.29 109.3474 107.991 109.4186 109.8787 107.8041 122.0168 119.9918 117.9912 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 18 18 15 15 15 21 21 21 12 12 12 14 14 14 9 9 14 14 9 9 12 12 20 20 20 22 22 22 19 19 22 22 23 23 24 24 6 6 6 11 11 11 25 25 25 6 6 6 10 10 10 25 25 25 9 9 13 13 26 26 9 9 9 12 12 12 26 26 26 9 9 27 27 28 28 2 2 2 10 10 10 29 29 29 6 6 17 17 6 6 15 15 1 1 1 33 33 33 34 34 34 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 15 15 18 18 18 13 13 13 9 9 9 9 9 9 12 12 12 12 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 11 14 19 33 34 10 16 29 10 11 25 10 11 25 3 10 3 10 15 17 15 17 18 35 36 18 35 36 8 37 8 37 7 37 7 37 12 13 26 12 13 26 12 13 26 15 27 28 15 27 28 15 27 28 3 6 3 6 3 6 2 16 29 2 16 29 2 16 29 1 14 1 14 1 14 30 31 32 30 31 32 30 31 32 1 11 1 11 4 5 4 5 7 35 36 7 35 36 7 35 36 71.9857 -112.8122 90.5778 -149.5004 -33.8187 -68.4333 57.007 175.2965 -4.2121 119.2121 -119.1662 -131.9052 -8.481 113.1407 -172.7838 4.2501 -56.0142 121.0196 4.1635 -175.7241 -103.8578 76.2546 -109.5312 12.1208 129.1697 65.0987 -173.2493 -56.2004 175.8183 -4.33 0.9522 -179.196 -2.3982 177.7472 179.8127 -0.0419 3.8505 -116.0514 113.664 -102.5397 137.5584 7.2738 117.2645 -2.6374 -132.922 8.9833 128.8774 -110.6708 106.8908 -133.215 -12.7633 -112.4416 7.4526 127.9044 172.6427 -4.1022 -68.0938 115.1612 59.6677 -117.0772 -63.8329 170.6329 49.9107 -164.5365 69.9293 -50.7929 67.7956 -57.7386 -178.4608 168.5351 -7.2559 48.7853 -127.0057 -70.4667 113.7423 -62.2467 57.5994 178.1648 62.2186 -177.9353 -57.3699 -177.589 -57.7429 62.8226 -173.4235 2.1924 6.4411 -177.9429 54.692 -123.2125 -125.1637 56.9318 -55.0577 -176.669 65.1531 -173.1901 65.1986 -52.9793 67.9205 -53.6909 -171.8688 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00173 0.00230 0.00292 0.00368 0.00412 0.00418 0.00470 0.00537 0.00642 0.00716 0.01193 0.01311 0.01589 0.01906 0.02078 0.02553 0.02751 0.02840 0.03111 0.03248 0.03939 0.04059 0.04216 0.04305 0.04408 0.04504 0.04540 0.04637 0.04721 0.04961 0.05379 0.05617 0.05780 0.05791 0.06644 0.06741 0.06951 0.07808 0.08251 0.08483 0.09406 0.09653 0.10169 0.11301 0.11607 0.12128 0.12376 0.12581 0.12970 0.13402 0.13973 0.14424 0.14764 0.15654 0.16081 0.16226 0.17450 0.17577 0.17874 0.18469 0.18784 0.19382 0.19895 0.20856 0.20974 0.21779 0.22864 0.23787 0.24385 0.25584 0.26269 0.26344 0.26707 0.27553 0.29150 0.30384 0.31661 0.32500 0.32672 0.32803 0.33295 0.33537 0.33668 0.33722 0.33955 0.34176 0.34213 0.34332 0.34605 0.34628 0.35042 0.36455 0.36840 0.38149 0.45302 0.48348 0.49685 0.51497 0.54378 0.56433 0.67931 0.69572 0.78116 0.84847 2.27472 Angle between quadratic step and forces= 71.66 degrees. 1 2 0.00000834 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 R32 R33 R34 R35 R36 R37 R38 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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3.36069 3.49938 2.70062 1.83058 2.29027 2.34277 2.41719 2.83235 2.66093 2.69849 2.75334 2.46793 2.00911 2.50231 1.92155 1.90444 2.93949 2.91701 2.06485 2.91561 2.89814 2.07315 2.89545 2.06653 2.07536 2.88595 2.07224 2.55381 2.88186 2.07220 2.06608 2.06757 2.89725 2.06529 2.06381 2.06923 2.06708 2.05353 1.78406 1.87692 1.61891 1.92536 2.16041 2.18532 2.09063 2.00381 2.08265 2.10771 2.09218 1.54849 1.82313 1.95312 2.13984 1.98194 1.95832 1.49408 2.05463 1.97359 2.06650 1.91873 1.92220 1.79422 1.94688 1.97098 1.95052 1.93694 1.86613 2.28397 2.38117 1.61658 1.92331 1.95705 1.82279 1.95416 1.89250 1.90839 1.91023 2.05623 2.31672 2.13173 2.19229 1.95657 1.93035 1.92448 1.93427 1.89141 1.88273 1.89942 2.21751 2.03131 2.03369 1.99318 1.84739 1.89234 1.90259 1.93832 1.88518 1.95983 1.90847 1.88480 1.90972 1.91775 1.88154 2.12960 2.09425 2.05934 1.25639 -1.96894 1.58088 -2.60927 -0.59025 -1.19439 0.99496 3.05950 -0.07351 2.08064 -2.07984 -2.30218 -0.14802 1.97468 -3.01565 0.07418 -0.97763 2.11219 0.07267 -3.06696 -1.81266 1.33089 -1.91168 0.21155 2.25444 1.13619 -3.02377 -0.98088 3.06861 -0.07557 0.01662 -3.12756 -0.04186 3.10227 3.13832 -0.00073 0.06720 -2.02548 1.98381 -1.78966 2.40085 0.12695 2.04665 -0.04603 -2.31993 0.15679 2.24934 -1.93157 1.86560 -2.32504 -0.22276 -1.96248 0.13007 2.23235 3.01318 -0.07160 -1.18846 2.00994 1.04140 -2.04338 -1.11409 2.97811 0.87111 -2.87170 1.22050 -0.88650 1.18326 -1.00773 -3.11473 2.94149 -0.12664 0.85146 -2.21667 -1.22988 1.98518 -1.08641 1.00530 3.10956 1.08592 -3.10556 -1.00129 -3.09951 -1.00780 1.09646 -3.02681 0.03827 0.11242 -3.10569 0.95456 -2.15046 -2.18452 0.99365 -0.96094 -3.08346 1.13714 -3.02274 1.13793 -0.92466 1.18544 -0.93708 -2.99968 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 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 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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 -0.00003 -0.00003 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 3.36069 3.49938 2.70062 1.83058 2.29027 2.34277 2.41719 2.83235 2.66093 2.69849 2.75334 2.46793 2.00911 2.50231 1.92155 1.90444 2.93949 2.91702 2.06485 2.91561 2.89814 2.07315 2.89545 2.06653 2.07536 2.88595 2.07224 2.55381 2.88186 2.07220 2.06608 2.06757 2.89725 2.06529 2.06381 2.06923 2.06708 2.05353 1.78406 1.87692 1.61891 1.92536 2.16041 2.18532 2.09063 2.00381 2.08265 2.10771 2.09218 1.54849 1.82314 1.95312 2.13984 1.98194 1.95832 1.49408 2.05463 1.97359 2.06650 1.91873 1.92220 1.79422 1.94688 1.97099 1.95052 1.93694 1.86613 2.28397 2.38117 1.61658 1.92331 1.95705 1.82279 1.95416 1.89250 1.90839 1.91023 2.05623 2.31672 2.13173 2.19229 1.95657 1.93035 1.92448 1.93427 1.89141 1.88273 1.89942 2.21751 2.03131 2.03369 1.99318 1.84739 1.89234 1.90259 1.93832 1.88518 1.95983 1.90847 1.88480 1.90971 1.91775 1.88154 2.12960 2.09425 2.05934 1.25639 -1.96894 1.58088 -2.60927 -0.59025 -1.19441 0.99493 3.05948 -0.07352 2.08064 -2.07984 -2.30218 -0.14802 1.97467 -3.01565 0.07418 -0.97763 2.11219 0.07267 -3.06696 -1.81266 1.33090 -1.91169 0.21154 2.25443 1.13620 -3.02376 -0.98087 3.06862 -0.07556 0.01662 -3.12756 -0.04186 3.10227 3.13834 -0.00071 0.06721 -2.02548 1.98381 -1.78965 2.40085 0.12695 2.04665 -0.04603 -2.31993 0.15679 2.24934 -1.93157 1.86560 -2.32504 -0.22276 -1.96247 0.13007 2.23235 3.01318 -0.07160 -1.18846 2.00994 1.04140 -2.04338 -1.11410 2.97810 0.87110 -2.87171 1.22049 -0.88651 1.18325 -1.00774 -3.11473 2.94150 -0.12664 0.85147 -2.21667 -1.22987 1.98518 -1.08641 1.00530 3.10957 1.08592 -3.10555 -1.00129 -3.09951 -1.00780 1.09646 -3.02682 0.03826 0.11241 -3.10570 0.95457 -2.15045 -2.18450 0.99367 -0.96094 -3.08346 1.13713 -3.02274 1.13793 -0.92467 1.18543 -0.93709 -2.99968 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000036 0.000008 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.167084e-11 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 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 16 16 16 18 18 18 19 19 20 15 18 13 21 12 17 17 9 12 14 19 20 22 20 23 24 10 11 25 12 13 26 15 27 28 16 29 15 17 30 31 32 19 33 34 35 36 37 1.7784 1.8518 1.4291 0.9687 1.212 1.2397 1.2791 1.4988 1.4081 1.428 1.457 1.306 1.0632 1.3242 1.0168 1.0078 1.5555 1.5436 1.0927 1.5429 1.5336 1.0971 1.5322 1.0936 1.0982 1.5272 1.0966 1.3514 1.525 1.0966 1.0933 1.0941 1.5332 1.0929 1.0921 1.095 1.0939 1.0867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 15 13 9 9 12 19 19 20 20 20 23 6 6 6 10 10 11 9 9 9 12 12 13 9 9 9 15 15 27 3 3 6 2 2 2 10 10 16 6 6 15 1 1 11 13 13 13 30 30 31 4 4 5 1 1 1 19 19 33 7 7 7 18 18 35 7 7 8 1 2 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 18 21 12 14 14 20 22 22 23 24 24 10 11 25 11 25 25 12 13 26 13 26 26 15 27 28 27 28 28 6 10 10 10 16 29 16 29 29 15 17 17 11 14 14 30 31 32 31 32 32 5 14 14 19 33 34 33 34 34 18 35 36 35 36 36 8 37 37 102.219 107.5397 92.7568 110.3149 123.7822 125.2096 119.7842 114.8096 119.3271 120.7631 119.8729 88.722 104.4579 111.9057 122.6037 113.5566 112.2037 85.6045 117.7217 113.0785 118.4016 109.9352 110.1339 102.8015 111.5481 112.9291 111.7566 110.9786 106.9212 130.8618 136.431 92.6229 110.1974 112.1305 104.4381 111.9651 108.4324 109.3427 109.4482 117.8134 132.7382 122.1389 125.6088 112.103 110.6008 110.2644 110.8257 108.3698 107.8726 108.8288 127.0541 116.3858 116.5216 114.2008 105.8478 108.4233 109.0104 111.0575 108.0127 112.29 109.3474 107.991 109.4186 109.8787 107.8041 122.0168 119.9918 117.9912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 18 18 15 15 15 21 21 21 12 12 12 14 14 14 9 9 14 14 9 9 12 12 20 20 20 22 22 22 19 19 22 22 23 23 24 24 6 6 6 11 11 11 25 25 25 6 6 6 10 10 10 25 25 25 9 9 13 13 26 26 9 9 9 12 12 12 26 26 26 9 9 27 27 28 28 2 2 2 10 10 10 29 29 29 6 6 17 17 6 6 15 15 1 1 1 33 33 33 34 34 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 15 15 18 18 18 13 13 13 9 9 9 9 9 9 12 12 12 12 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 11 14 19 33 34 10 16 29 10 11 25 10 11 25 3 10 3 10 15 17 15 17 18 35 36 18 35 36 8 37 8 37 7 37 7 37 12 13 26 12 13 26 12 13 26 15 27 28 15 27 28 15 27 28 3 6 3 6 3 6 2 16 29 2 16 29 2 16 29 1 14 1 14 1 14 30 31 32 30 31 32 30 31 32 1 11 1 11 4 5 4 5 7 35 36 7 35 36 7 35 71.9857 -112.8122 90.5778 -149.5004 -33.8187 -68.4333 57.007 175.2965 -4.2121 119.2121 -119.1662 -131.9052 -8.481 113.1407 -172.7838 4.2501 -56.0142 121.0196 4.1635 -175.7241 -103.8578 76.2546 -109.5312 12.1208 129.1697 65.0987 -173.2493 -56.2004 175.8183 -4.33 0.9522 -179.196 -2.3982 177.7472 179.8127 -0.0419 3.8505 -116.0514 113.664 -102.5397 137.5584 7.2738 117.2645 -2.6374 -132.922 8.9833 128.8774 -110.6708 106.8908 -133.215 -12.7633 -112.4416 7.4526 127.9044 172.6427 -4.1022 -68.0938 115.1612 59.6677 -117.0772 -63.8329 170.6329 49.9107 -164.5365 69.9293 -50.7929 67.7956 -57.7386 -178.4608 168.5351 -7.2559 48.7853 -127.0057 -70.4667 113.7423 -62.2467 57.5994 178.1648 62.2186 -177.9353 -57.3699 -177.589 -57.7429 62.8226 -173.4235 2.1924 6.4411 -177.9429 54.692 -123.2125 -125.1637 56.9318 -55.0577 -176.669 65.1531 -173.1901 65.1986 -52.9793 67.9205 -53.6909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 37 37 37 1.00e+00 60 F 0.000000 7.025515 0.000000 5.691108 4.739947 0.000000 4.344012 7.079119 3.927706 0.000000 3.572482 7.532984 3.881719 2.254816 0.000000 3.995578 4.208474 2.384240 2.954177 3.481371 0.000000 3.186765 7.654116 4.751502 4.699626 2.637074 4.507391 0.000000 5.032424 7.248016 3.446797 4.837528 3.023489 4.408473 2.300572 0.000000 4.114666 3.103547 3.312259 4.321334 4.693145 1.498813 5.094603 5.224199 0.000000 5.254749 2.430591 2.561048 5.034645 5.178417 2.135898 5.394355 4.903244 1.555511 0.000000 2.899910 4.142356 4.258413 4.658993 4.541590 2.405091 4.361570 5.118424 1.543618 2.718443 0.000000 4.991879 3.843454 1.211960 3.800876 3.961441 1.408104 4.697309 3.939442 2.105282 1.542875 3.174031 0.000000 6.668926 1.429107 3.406204 6.069624 6.535316 3.297369 6.911256 6.223960 2.644064 1.533630 3.969095 2.642620 0.000000 2.790652 5.424883 3.162713 2.354372 2.388290 1.427979 3.469079 3.948628 2.402433 3.291623 2.394211 2.501595 4.631573 0.000000 1.778398 5.415686 4.123533 3.528032 3.183641 2.269477 3.325970 4.393291 2.403854 3.534474 1.532206 3.284570 4.935894 1.351419 0.000000 7.774134 2.453364 3.523171 6.891299 7.171580 4.326774 7.453227 6.325574 3.968700 2.537007 5.209652 3.253755 1.527179 5.623021 6.053000 0.000000 3.440288 6.726048 3.485612 1.239740 1.279123 2.529228 3.484779 3.800489 3.827707 4.500966 3.902133 3.313596 5.755752 1.525017 2.636156 6.557309 0.000000 1.851792 7.405139 6.044194 5.627463 4.207238 4.896935 2.483545 4.542665 4.862734 5.614473 3.524091 5.487651 7.095300 3.843125 2.825924 7.984503 4.500174 0.000000 2.847351 8.204800 5.982074 5.646665 3.747521 5.354131 1.457004 3.668135 5.651819 6.152424 4.562787 5.726111 7.679363 4.229587 3.631290 8.354385 4.457692 1.533161 0.000000 4.310032 7.488352 4.337918 5.246459 3.220344 4.724009 1.305971 1.324165 5.306296 5.220390 4.812496 4.515153 6.660332 4.010868 4.053251 6.943154 4.064286 3.457690 2.454102 0.000000 7.122042 0.968700 4.982856 7.573129 7.759491 4.633033 7.557229 7.145664 3.474100 2.648083 4.257188 4.147535 1.953237 5.737571 5.595324 2.589329 7.079263 7.260300 8.039577 7.305296 0.000000 2.923490 7.533069 4.355483 3.681475 1.603381 3.942332 1.063174 2.459237 4.765710 5.204761 4.194528 4.305651 6.700491 2.773917 2.923541 7.323920 2.495885 2.889494 2.189094 2.000280 7.571464 0.000000 4.838130 7.126894 2.962991 3.909752 2.242521 3.858651 2.524610 1.016842 4.908774 4.712986 4.958663 3.512481 6.012341 3.373031 4.084124 6.208063 2.968820 4.731909 3.978623 2.026417 7.161638 2.229799 0.000000 5.961367 7.377659 3.583367 5.611736 3.947963 4.982306 3.210146 1.007785 5.727688 5.141655 5.757298 4.250974 6.322003 4.746899 5.215971 6.181680 4.654104 5.361779 4.484256 2.033269 7.208816 3.464368 1.752261 0.000000 4.700577 2.918974 4.067775 4.690254 5.463487 2.159250 6.086588 6.271020 1.092670 2.229820 2.202604 2.879776 2.729459 3.107870 3.111529 4.217776 4.443026 5.664916 6.575009 6.372241 3.513148 5.685951 5.886736 6.775982 0.000000 5.285205 2.756460 2.950176 5.685414 5.406870 2.879014 5.091976 4.591321 2.227335 1.097061 2.836017 2.176748 2.171138 3.727746 3.725389 2.769880 4.954252 5.275413 5.764578 4.775190 2.568113 5.121606 4.633346 4.737568 3.043999 0.000000 3.098222 4.396229 5.261641 5.263731 5.350081 3.220872 5.187407 6.163203 2.195132 3.510605 1.093560 4.125596 4.516839 3.180153 2.187617 5.881792 4.635392 3.896258 5.159646 5.765471 4.551311 5.016139 5.993842 6.827870 2.361873 3.681393 0.000000 3.245281 4.191490 4.459626 5.444543 4.936327 3.109358 4.169633 4.894143 2.215805 2.837054 1.098235 3.484588 4.115059 3.094679 2.181438 5.169404 4.534505 3.251840 4.262248 4.453294 4.052271 4.271589 4.955479 5.436649 2.998181 2.518411 1.760994 0.000000 6.885475 2.006569 3.567948 5.745293 6.584642 3.239683 7.350594 6.691589 2.813154 2.148954 4.306077 2.823709 1.096583 4.653929 5.127920 2.155026 5.656159 7.567710 8.167759 7.204344 2.813167 6.988642 6.321735 6.858284 2.585425 3.063336 4.761871 4.699921 0.000000 7.855288 2.747695 3.890003 7.446627 7.416478 4.795706 7.315540 6.171135 4.318046 2.810522 5.316824 3.664068 2.170986 5.953904 6.225559 1.096559 6.947917 7.812896 8.145281 6.695578 2.472593 7.343791 6.232095 5.933293 4.724631 2.595486 6.019199 5.046678 3.070426 0.000000 8.736042 2.706215 4.471044 7.703357 8.160135 5.203800 8.538238 7.389196 4.788450 3.484035 6.087106 4.222309 2.164309 6.559148 6.998824 1.093322 7.479221 9.011045 9.429577 8.033662 2.928467 8.383412 7.245089 7.214092 4.838389 3.781402 6.653142 6.091969 2.477575 1.775797 0.000000 7.788103 3.395463 2.845094 6.412276 6.681770 4.168483 7.170179 5.799622 4.199832 2.774761 5.479062 2.930689 2.171969 5.423673 6.064339 1.094109 6.132524 8.026156 8.220347 6.591808 3.595660 6.973595 5.606628 5.601843 4.561221 3.087972 6.271287 5.502651 2.518990 1.770856 1.778923 0.000000 2.393517 8.166623 7.124487 6.513184 5.147296 5.869310 3.407920 5.548219 5.716227 6.547187 4.271077 6.524623 7.986671 4.806441 3.695860 8.924433 5.442417 1.092905 2.153286 4.386156 7.988721 3.844708 5.774648 6.346308 6.426595 6.183105 4.413391 3.977906 8.465482 8.719983 9.929528 9.029913 0.000000 2.429022 6.599543 5.693959 5.937853 4.626512 4.639747 2.822184 4.474019 4.357104 4.952118 3.010852 5.065375 6.385592 3.861303 2.779251 7.235254 4.793276 1.092121 2.178658 3.450483 6.361930 3.333851 4.768305 5.167342 5.199507 4.475195 3.443402 2.450331 6.969663 6.975998 8.248190 7.372877 1.767865 0.000000 3.802375 8.580877 6.502733 6.631320 4.654288 6.112700 2.092596 3.903900 6.292483 6.615307 5.193281 6.305645 8.109955 5.120374 4.488362 8.663567 5.417320 2.160061 1.094987 2.582508 8.297628 3.053655 4.451704 4.540040 7.258184 6.062976 5.795766 4.683067 8.711374 8.320333 9.742431 8.561325 2.513145 2.470033 0.000000 3.090138 9.126988 6.705380 5.784307 3.876257 5.996177 2.074581 4.298431 6.418129 7.038288 5.324806 6.492316 8.570983 4.730470 4.208161 9.287293 4.689571 2.165085 1.093852 3.180375 9.019542 2.502390 4.485569 5.157674 7.280001 6.742587 5.832520 5.166500 8.976994 9.139070 10.359229 9.103008 2.441002 3.074282 1.768606 0.000000 4.934971 7.812344 5.051387 6.311055 4.300019 5.532628 2.074913 2.070023 5.911070 5.700482 5.324206 5.211329 7.090828 4.914701 4.776398 7.271204 5.116871 3.718904 2.701952 1.086683 7.497990 2.983600 2.974223 2.351520 6.994102 5.068381 6.237178 4.758781 7.758167 6.864171 8.353869 6.995426 4.505946 3.558289 2.365918 3.502287 0.000000 0.4542751 0.2121173 0.2001882 1 -1330.87732473 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111 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. CalDSu exits because no D1Ps are significant. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 2.45D-14 1.00D-09 XBig12= 1.81D+02 6.66D+00. AX will form 32 AO Fock derivatives at one time. 113 vectors produced by pass 1 Test12= 2.45D-14 1.00D-09 XBig12= 3.16D+01 7.96D-01. 111 vectors produced by pass 2 Test12= 2.45D-14 1.00D-09 XBig12= 3.75D-01 7.61D-02. 111 vectors produced by pass 3 Test12= 2.45D-14 1.00D-09 XBig12= 1.75D-03 5.24D-03. 111 vectors produced by pass 4 Test12= 2.45D-14 1.00D-09 XBig12= 3.77D-06 2.60D-04. 81 vectors produced by pass 5 Test12= 2.45D-14 1.00D-09 XBig12= 4.32D-09 5.32D-06. 17 vectors produced by pass 6 Test12= 2.45D-14 1.00D-09 XBig12= 3.90D-12 1.31D-07. 3 vectors produced by pass 7 Test12= 2.45D-14 1.00D-09 XBig12= 3.67D-15 5.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 661 with 114 vectors. Isotropic polarizability for W= 0.000000 226.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT6229.100S 2021-10-17T05:16:35.000 -14.39259 -14.38688 -14.36577 -10.31455 -10.30407 -10.28526 -10.24711 -10.24451 -10.23393 -10.23210 -10.22724 -10.22049 -10.20718 -10.20144 -10.17866 -7.94735 -5.91255 -5.90887 -5.90216 -1.05878 -1.03166 -1.02317 -1.01027 -0.97899 -0.94374 -0.92701 -0.83337 -0.80262 -0.78040 -0.75006 -0.72807 -0.68484 -0.67019 -0.64096 -0.61837 -0.61371 -0.58674 -0.57521 -0.56943 -0.55875 -0.50763 -0.49929 -0.48851 -0.48355 -0.47630 -0.46924 -0.45753 -0.45410 -0.44753 -0.43369 -0.42821 -0.41644 -0.41406 -0.40961 -0.40589 -0.40224 -0.39434 -0.39032 -0.38700 -0.37452 -0.37271 -0.36488 -0.34792 -0.33210 -0.32856 -0.30662 -0.28525 -0.28232 -0.27280 -0.26093 -0.25159 -0.24479 -0.23924 -0.21371 -0.02700 -0.02078 -0.00077 0.03590 0.06287 0.07599 0.07980 0.08325 0.08958 0.10200 0.11052 0.11595 0.12075 0.12824 0.13204 0.14220 0.15543 0.15758 0.16547 0.16677 0.17417 0.17755 0.18733 0.19728 0.20525 0.20609 0.21832 0.22344 0.22889 0.23244 0.25807 0.26336 0.28277 0.29147 0.31111 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1.73207 1.74156 1.76912 1.77992 1.79441 1.79797 1.81395 1.82889 1.83012 1.84038 1.84300 1.86055 1.86676 1.87720 1.88648 1.89146 1.90127 1.91106 1.92190 1.92885 1.94602 1.95312 1.96191 1.96949 1.98394 1.99830 2.00291 2.01916 2.03010 2.04275 2.04715 2.05372 2.05555 2.06848 2.07317 2.09257 2.09424 2.11065 2.11254 2.12387 2.13401 2.14273 2.17118 2.17764 2.19517 2.21351 2.22563 2.25397 2.25545 2.26673 2.27378 2.27546 2.29287 2.31640 2.32348 2.33769 2.35279 2.37699 2.39351 2.40500 2.41012 2.41687 2.42628 2.43774 2.45057 2.47756 2.49318 2.50432 2.50870 2.53933 2.55245 2.55980 2.56911 2.58082 2.58907 2.60429 2.61149 2.64041 2.64672 2.65657 2.65963 2.67189 2.68403 2.69338 2.70405 2.71827 2.73366 2.75081 2.76171 2.76817 2.77015 2.78335 2.79500 2.81429 2.82465 2.83039 2.84422 2.86552 2.88145 2.89054 2.89215 2.91627 2.93817 2.95025 2.97331 2.98875 3.00279 3.02699 3.04358 3.06637 3.08288 3.16046 3.19259 3.19950 3.23724 3.25881 3.28147 3.29167 3.30221 3.36033 3.40654 3.41675 3.43853 3.45420 3.47681 3.48419 3.49115 3.52961 3.55800 3.75167 3.91658 3.93109 3.95529 4.02579 4.10484 4.14775 4.16053 4.23191 4.27367 4.32054 4.34758 4.41266 4.48527 4.52544 4.53298 4.61309 4.63187 4.69990 4.75354 4.91122 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 31 32 33 34 35 36 37 S O O O O 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 H H H H 0.061686 -0.566537 -0.509089 -0.580180 -0.634273 -0.489581 -0.476386 -0.568696 0.063856 -0.192540 -0.210835 0.570788 0.170276 0.208290 -0.195913 -0.335864 0.515459 -0.340099 -0.059109 0.387136 0.322896 0.369408 0.319226 0.333814 0.127722 0.141745 0.136436 0.131630 0.111933 0.112655 0.118711 0.122302 0.164704 0.163055 0.150611 0.154805 0.199956 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O O N N N C C C C C C C C C C C C 0.061686 -0.243641 -0.509089 -0.580180 -0.634273 -0.489581 -0.106978 0.084344 0.191577 -0.050795 0.057232 0.570788 0.282209 0.208290 -0.195913 0.017805 0.515459 -0.012339 0.246307 0.587093 -0.00000 222.913 32.012 245.655 7.792 11.230 209.931 238.049 30.821 293.640 -1.284 7.667 246.967 -9.3149 -2.4583 -0.0014 -0.0013 -0.0013 7.8813 21.5318 32.7877 47.8972 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0451 32.6414 47.8230 62.6202 66.7028 76.4640 92.7087 98.3912 124.7858 146.1890 174.0279 186.3370 199.9997 230.9340 239.7316 251.4595 261.8515 265.9367 300.0943 332.7303 338.0110 352.7457 408.0225 415.4456 428.5797 441.0883 468.2604 479.6819 485.9929 510.6434 558.9622 614.0760 653.9747 673.2246 703.3249 714.9215 758.0193 787.6966 798.6136 827.5539 873.0478 889.6919 896.4058 959.8041 963.9951 984.7624 992.3384 1011.3104 1025.0669 1049.6508 1058.7784 1060.3493 1070.9185 1080.3477 1115.5070 1142.3316 1145.5493 1157.7431 1174.8620 1193.0824 1204.4420 1215.9932 1237.7857 1256.5070 1260.5506 1265.7706 1310.6916 1323.1311 1328.1661 1362.2991 1375.6023 1377.0572 1390.5858 1396.5869 1418.7809 1425.1557 1426.7436 1462.3237 1492.8647 1493.9521 1498.5574 1501.6376 1547.4624 1633.0457 1642.2424 1716.4536 1776.2809 1823.8683 2712.8938 3033.4721 3041.4052 3052.2552 3065.9485 3067.2592 3088.9945 3092.6775 3106.7142 3114.4840 3117.0042 3135.0879 3150.1793 3214.5210 3518.9256 3711.2493 3782.0223 5.3547 5.6161 4.2804 7.2703 4.7693 4.6790 6.1206 4.5104 7.8922 9.4785 3.8844 3.6314 5.3771 3.2375 2.6655 1.5674 3.7117 2.4874 3.8510 1.7086 1.6581 3.4835 5.8550 3.4230 4.9812 1.2426 3.3606 2.8181 4.2642 4.3911 2.9898 4.9858 4.5672 5.8347 1.7018 2.9814 8.4428 8.0999 4.3814 1.8081 2.5101 3.6328 3.3881 2.7854 2.2909 2.4429 1.7293 2.8664 1.4570 3.6103 2.7032 1.8812 2.1486 2.4832 2.5908 1.2029 1.6026 4.1282 1.6847 1.4168 1.7378 1.1503 1.4647 4.0715 1.3596 1.4385 1.8031 1.2323 1.4070 1.4767 2.3557 2.0927 1.6116 1.3095 1.2483 2.0464 1.1958 1.0890 1.0990 1.1027 1.0507 1.0580 1.4704 1.6408 4.6794 5.3644 3.4178 12.5801 1.1099 1.0691 1.0391 1.0836 1.0594 1.0857 1.0599 1.0915 1.0919 1.0996 1.1065 1.1037 1.1077 1.0960 1.0557 1.0986 1.0662 0.0014 0.0035 0.0058 0.0168 0.0125 0.0161 0.0310 0.0257 0.0724 0.1193 0.0693 0.0743 0.1267 0.1017 0.0903 0.0584 0.1499 0.1036 0.2043 0.1115 0.1116 0.2554 0.5743 0.3481 0.5391 0.1424 0.4342 0.3820 0.5934 0.6746 0.5504 1.1077 1.1509 1.5581 0.4960 0.8978 2.8582 2.9611 1.6464 0.7296 1.1272 1.6942 1.6041 1.5118 1.2543 1.3958 1.0033 1.7273 0.9020 2.3436 1.7854 1.2462 1.4519 1.7076 1.8995 0.9248 1.2391 3.2601 1.3701 1.1882 1.4854 1.0021 1.3222 3.7874 1.2729 1.3579 1.8251 1.2710 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