Gaussian 16 GINC-LOCALHOST WILLIAM Title ES64L-G16RevA.03 10-Oct-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 32 32 62 62 322 (5D, 7F) def2SVP 90 90 C1[X(C17H14O)] C1[X(C17H14O)] RPBE1PBE def2SVP FOpt # opt freq scrf=(solvent=dmso) def2svp em=gd3bj pbe1pbe 220.18129999999996 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;13;14;16;18;21;23;24;27;28;22;7;8;9;10;15;17;19;20;25;26;29;30;31;32/rA:32nC0C0C0C0C0C0H0H0H0H0C0C0C0C0H0C0H0C0H0H0C0O0C0C0H0H0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2903,-1.6177,0;-4.0058,-1.096,0;-3.7831,.2935,0;-4.9049,1.1402,0;-6.199,.6334,0;-6.3697,-.7418,0;-5.4714,-2.6852,0;-3.1651,-1.779,0;-4.7545,2.214,.0001;-7.0659,1.2819,.0001;3.7831,.2935,0;4.0058,-1.096,.0001;4.9049,1.1402,0;5.2903,-1.6177,.0001;3.1651,-1.779,.0001;6.199,.6334,0;4.7545,2.214,0;6.3697,-.7418,0;5.4714,-2.6852,.0001;7.0659,1.2819,0;0,1.0636,0;0,2.2886,0;2.4528,.8935,0;1.2585,.2764,0;2.4195,1.9808,0;1.1719,-.8054,0;-1.2585,.2764,0;-2.4528,.8935,0;-1.1719,-.8054,0;-2.4195,1.9808,0;-7.3612,-1.1442,0;7.3612,-1.1442,0; /home/william/g16/g16 Output=/home/william/Working/P15_Pd/dba.log # opt freq scrf=(solvent=dmso) def2svp em=gd3bj pbe1pbe 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2201,71=1,72=21,74=-13,124=41/1,2,3 4//1 5/5=2,38=5,53=21/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=2205,71=1,72=21,74=-13,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=21/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title 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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 14 14 16 16 18 21 21 21 23 23 24 27 27 28 2 6 7 3 8 4 28 5 9 6 10 31 12 13 23 14 15 16 17 18 19 18 20 32 22 24 27 24 25 26 28 29 30 1.3864 1.39 1.0828 1.4073 1.0831 1.4054 1.4594 1.3899 1.0842 1.3857 1.0827 1.07 1.4073 1.4054 1.4594 1.3864 1.0831 1.3899 1.0842 1.39 1.0828 1.3857 1.0827 1.07 1.225 1.4844 1.4844 1.3443 1.0878 1.0852 1.3443 1.0852 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 12 12 13 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 22 22 24 11 11 24 21 21 23 21 21 28 3 3 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 21 21 21 23 23 23 24 24 24 27 27 27 28 28 28 6 7 7 3 8 8 4 28 28 5 9 9 6 10 10 5 31 31 13 23 23 14 15 15 16 17 17 18 19 19 18 20 20 16 32 32 24 27 27 24 25 25 23 26 26 28 29 29 27 30 30 118.8427 121.728 119.4293 121.2036 118.813 119.9834 117.9446 123.3795 118.6759 121.5634 119.0729 119.3636 118.4646 121.8101 119.7254 121.9812 118.852 119.1669 117.9446 123.3794 118.6759 121.2034 119.9835 118.8131 121.5634 119.0727 119.3638 118.8426 121.728 119.4294 118.4646 121.8102 119.7252 121.9813 118.852 119.1668 122.0269 122.0269 115.9462 128.3979 116.034 115.5681 120.6477 117.4514 121.9009 120.6477 117.4516 121.9007 128.398 116.034 115.568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 28 28 2 2 4 4 3 3 9 9 4 4 10 10 13 13 23 23 12 12 23 23 12 12 13 13 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 22 22 27 27 22 22 24 24 11 11 25 25 21 21 29 29 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 21 21 21 21 21 21 21 21 23 23 23 23 27 27 27 27 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 28 28 28 28 5 5 5 5 6 6 6 6 12 12 12 12 13 13 13 13 23 23 23 23 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 24 24 24 24 27 27 27 27 24 24 24 24 28 28 28 28 3 8 3 8 5 31 5 31 4 28 4 28 5 9 5 9 27 30 27 30 6 10 6 10 1 31 1 31 14 15 14 15 16 17 16 17 24 25 24 25 18 19 18 19 18 20 18 20 16 32 16 32 14 32 14 32 23 26 23 26 28 29 28 29 21 26 21 26 3 30 3 30 0.0 180.0 180.0 0.0 -0.0021 180.0 179.9979 0.0 0.0019 180.0 -179.9981 0.0 -0.0019 179.998 180.0 -0.0001 0.0001 -179.9995 179.9981 -0.0015 -0.0001 180.0 180.0 0.0 0.0021 -180.0 -179.9979 0.0 -0.0019 179.998 179.9999 -0.0002 0.0038 -179.998 -179.9979 0.0003 -0.0018 179.9979 -179.9999 -0.0003 0.0001 179.9999 -179.9998 0.0 -0.0037 -179.9974 179.9981 0.0044 0.0 180.0 -179.9998 0.0001 0.0018 -179.9982 179.9955 -0.0044 -0.0003 179.9997 179.9998 -0.0001 0.0 179.9994 179.9998 -0.0007 180.0 -0.0001 0.0003 -179.9998 179.9999 -0.0005 0.0005 -179.9999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 340 A 322 A 548 340 1049.5818567509 32 1.00e+00 60 F Berny optimization. local minimum Step number 4 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00972 0.00972 0.00972 0.01303 0.01303 0.01796 0.01796 0.01939 0.01939 0.02035 0.02035 0.02063 0.02063 0.02113 0.02113 0.02135 0.02135 0.02196 0.02196 0.02238 0.02238 0.02248 0.02248 0.02249 0.02249 0.02259 0.02259 0.02825 0.02825 0.11918 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16066 0.16082 0.20908 0.22000 0.22000 0.22000 0.22000 0.22000 0.22031 0.22587 0.23469 0.23540 0.24962 0.25000 0.25000 0.25249 0.34066 0.34111 0.35067 0.35098 0.35368 0.35415 0.35486 0.35544 0.35619 0.35629 0.35656 0.35666 0.35673 0.35926 0.37043 0.37230 0.38172 0.39224 0.41658 0.41951 0.42235 0.42280 0.45488 0.45504 0.46506 0.46589 0.47576 0.47702 0.47847 0.50799 0.56249 0.57656 0.92474 -1.92224772e-07 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 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 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 2.62525 2.64220 2.06448 2.66005 2.06359 2.65660 2.75414 2.63102 2.06567 2.63512 2.06435 2.06453 2.66005 2.65660 2.75414 2.62525 2.06359 2.63102 2.06567 2.64220 2.06448 2.63512 2.06435 2.06453 2.31742 2.79231 2.79231 2.54754 2.07176 2.06577 2.54754 2.06577 2.07176 2.09953 2.08988 2.09378 2.10479 2.08421 2.09419 2.06688 2.14529 2.07101 2.11094 2.07787 2.09437 2.09318 2.09282 2.09719 2.09105 2.09504 2.09709 2.06688 2.14529 2.07101 2.10479 2.09419 2.08421 2.11094 2.07787 2.09437 2.09953 2.08988 2.09378 2.09318 2.09282 2.09719 2.09105 2.09504 2.09709 2.13249 2.13249 2.01821 2.23158 2.02801 2.02360 2.10549 2.05082 2.12688 2.10549 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2.63114 2.06571 2.63513 2.06431 2.06456 2.66009 2.65663 2.75417 2.62538 2.06362 2.63114 2.06571 2.64218 2.06445 2.63513 2.06431 2.06456 2.31749 2.79230 2.79230 2.54766 2.07175 2.06576 2.54766 2.06576 2.07175 2.09947 2.08979 2.09393 2.10492 2.08395 2.09431 2.06670 2.14546 2.07102 2.11108 2.07793 2.09418 2.09312 2.09274 2.09732 2.09108 2.09504 2.09707 2.06670 2.14546 2.07102 2.10492 2.09431 2.08395 2.11108 2.07793 2.09418 2.09947 2.08979 2.09393 2.09312 2.09274 2.09732 2.09108 2.09504 2.09707 2.13241 2.13241 2.01837 2.23156 2.02799 2.02364 2.10556 2.05083 2.12679 2.10556 2.05083 2.12679 2.23156 2.02799 2.02364 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00000 3.14159 -3.14159 -0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00000 -3.14159 3.14159 0.00000 -0.00019 3.14141 -3.14143 0.00017 0.00018 -3.14141 3.14143 -0.00017 -3.14158 0.00000 0.00000 3.14159 3.14158 -0.00001 -0.00001 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000020 0.000959 0.000302 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.598752e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 14 14 16 16 18 21 21 21 23 23 24 27 27 28 2 6 7 3 8 4 28 5 9 6 10 31 12 13 23 14 15 16 17 18 19 18 20 32 22 24 27 24 25 26 28 29 30 1.3892 1.3982 1.0925 1.4076 1.092 1.4058 1.4574 1.3923 1.0931 1.3944 1.0924 1.0925 1.4076 1.4058 1.4574 1.3892 1.092 1.3923 1.0931 1.3982 1.0925 1.3944 1.0924 1.0925 1.2263 1.4776 1.4776 1.3481 1.0963 1.0932 1.3481 1.0932 1.0963 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 12 12 13 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 22 22 24 11 11 24 21 21 23 21 21 28 3 3 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 21 21 21 23 23 23 24 24 24 27 27 27 28 28 28 6 7 7 3 8 8 4 28 28 5 9 9 6 10 10 5 31 31 13 23 23 14 15 15 16 17 17 18 19 19 18 20 20 16 32 32 24 27 27 24 25 25 23 26 26 28 29 29 27 30 30 120.294 119.7413 119.9647 120.5957 119.4162 119.9881 118.4237 122.9163 118.6601 120.948 119.0532 119.9987 119.9302 119.9099 120.1599 119.8084 120.0371 120.1546 118.4237 122.9163 118.6601 120.5957 119.9881 119.4162 120.948 119.0532 119.9988 120.294 119.7413 119.9647 119.9302 119.9099 120.1599 119.8084 120.0371 120.1546 122.1825 122.1825 115.635 127.86 116.1965 115.9435 120.6355 117.5034 121.8611 120.6355 117.5034 121.8611 127.86 116.1965 115.9435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 28 28 2 2 4 4 3 3 9 9 4 4 10 10 13 13 23 23 12 12 23 23 12 12 13 13 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 22 22 27 27 22 22 24 24 11 11 25 25 21 21 29 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 21 21 21 21 21 21 21 21 23 23 23 23 27 27 27 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 28 28 28 28 5 5 5 5 6 6 6 6 12 12 12 12 13 13 13 13 23 23 23 23 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 24 24 24 24 27 27 27 27 24 24 24 24 28 28 28 3 8 3 8 5 31 5 31 4 28 4 28 5 9 5 9 27 30 27 30 6 10 6 10 1 31 1 31 14 15 14 15 16 17 16 17 24 25 24 25 18 19 18 19 18 20 18 20 16 32 16 32 14 32 14 32 23 26 23 26 28 29 28 29 21 26 21 26 3 30 3 0.0 180.0 180.0 0.0 0.0 -180.0 180.0 0.0 0.0 180.0 -180.0 0.0 0.0 180.0 -180.0 0.0 -0.0002 179.9999 179.9998 -0.0001 0.0 180.0 180.0 0.0 0.0 -180.0 -180.0 0.0 0.0 179.9999 179.9999 -0.0001 0.0 -179.9999 180.0001 0.0001 -0.0007 179.9993 179.9993 -0.0007 0.0 180.0 -179.9999 0.0 0.0 180.0 180.0 0.0 0.0 180.0 -179.9999 0.0 0.0 -180.0 180.0 0.0 0.0026 180.0026 -180.0023 -0.0024 -0.0027 -180.0027 180.0022 0.0023 -180.0001 -0.0001 -0.0002 179.9999 180.0001 0.0001 0.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.18129999999996 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;13;14;16;18;21;23;24;27;28;22;7;8;9;10;15;17;19;20;25;26;29;30;31;32/rA:32nC0C0C0C0C0C0H0H0H0H0C0C0C0C0H0C0H0C0H0H0C0O0C0C0H0H0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2903,-1.6177,0;-4.0058,-1.096,0;-3.7831,.2935,0;-4.9049,1.1402,0;-6.199,.6334,0;-6.3697,-.7418,0;-5.4714,-2.6852,0;-3.1651,-1.779,0;-4.7545,2.214,.0001;-7.0659,1.2819,.0001;3.7831,.2935,0;4.0058,-1.096,0;4.9049,1.1402,0;5.2903,-1.6177,0;3.1651,-1.779,.0001;6.199,.6334,0;4.7545,2.214,0;6.3697,-.7418,0;5.4714,-2.6852,.0001;7.066,1.2819,0;0,1.0636,0;0,2.2886,0;2.4528,.8935,0;1.2585,.2764,0;2.4195,1.9808,0;1.1719,-.8054,0;-1.2585,.2764,0;-2.4528,.8935,0;-1.1719,-.8054,0;-2.4195,1.9808,0;-7.3612,-1.1442,0;7.3612,-1.1442,0; 0.000000 1.386418 0.000000 2.433962 1.407268 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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 C C C C C C H H H H C C C C H C H C H H C O C C H H C C H H H H -0.026842 -0.030516 -0.002235 -0.037637 -0.025644 -0.020139 0.042133 0.036725 0.037349 0.043453 -0.002235 -0.030516 -0.037637 -0.026842 0.036725 -0.025644 0.037349 -0.020139 0.042133 0.043453 0.155685 -0.300881 0.039684 -0.111219 0.032509 0.048879 -0.111219 0.039684 0.048879 0.032509 0.046097 0.046097 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 -3.9607 0.0000 3.9607 -65.7374 -98.8354 -112.3870 -0.0000 -0.0001 -0.0002 26.5825 -6.5154 -20.0671 -0.0000 -0.0001 -0.0002 -0.0000 -25.6920 0.0003 -0.0000 -7.5993 -0.0051 -0.0000 5.3505 -0.0002 -0.0007 -9580.5497 -902.2080 -121.2486 0.0000 -0.0035 -0.0000 -0.0035 0.0038 -0.0020 -1830.8029 -2225.1531 -188.3311 -0.0036 0.0014 -0.0000 (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)|(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)|(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)|(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)|(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)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -730.1006375 8.2E-9 3.603E-5 19.7634448,-4.8440529,-14.9193919,-0.0000011,-0.0000641,-0.0001763 C01 [X(C17H14O1)] -0.0000002 -1.55825 0.0000036 -0.000079960 -0.000086761 -0.000000017 0.000016327 0.000079323 0.000000015 0.000058223 0.000006273 -0.000000337 0.000056665 -0.000042280 -0.000000021 -0.000105123 0.000020895 0.000000042 0.000060384 0.000010271 -0.000000009 0.000012970 0.000012435 0.000000004 -0.000005797 -0.000031596 0.000000014 -0.000015519 0.000022426 -0.000000003 0.000017269 -0.000001311 0.000000002 -0.000058216 0.000006334 -0.000000361 -0.000016293 0.000079274 0.000000015 -0.000056719 -0.000042288 0.000000060 0.000079897 -0.000086769 -0.000000019 0.000005791 -0.000031591 -0.000000005 0.000105159 0.000020840 -0.000000006 0.000015527 0.000022429 -0.000000025 -0.000060356 0.000010337 0.000000019 -0.000012962 0.000012436 -0.000000001 -0.000017277 -0.000001301 0.000000018 -0.000000006 -0.000096258 -0.000012027 -0.000000005 0.000055408 0.000004729 0.000053615 0.000050016 0.000000131 -0.000057678 -0.000007322 0.000003498 0.000006174 -0.000004656 0.000000080 0.000005752 0.000001294 0.000000250 0.000057682 -0.000007320 0.000003475 -0.000053603 0.000050037 0.000000156 -0.000005746 0.000001297 0.000000234 -0.000006169 -0.000004657 0.000000095 -0.000023755 -0.000008601 -0.000000000 0.000023751 -0.000008614 -0.000000005 220.18129999999996 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;13;14;16;18;21;23;24;27;28;22;7;8;9;10;15;17;19;20;25;26;29;30;31;32/rA:32nC0C0C0C0C0C0H0H0H0H0C0C0C0C0H0C0H0C0H0H0C0O0C0C0H0H0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2482,-1.6241,0;-3.966,-1.0894,0;-3.7711,.3047,0;-4.9029,1.1385,0;-6.1876,.6019,0;-6.3639,-.7813,0;-5.3833,-2.7082,0;-3.1049,-1.7609,0;-4.7635,2.2227,0;-7.0552,1.2657,0;3.7711,.3047,0;3.966,-1.0894,0;4.9029,1.1385,0;5.2482,-1.6241,0;3.1049,-1.7609,.0001;6.1876,.6019,0;4.7635,2.2227,0;6.3639,-.7813,0;5.3833,-2.7082,0;7.0552,1.2657,-.0001;0,1.0908,.0001;0,2.3171,0;2.4498,.9196,0;1.2506,.3038,.0001;2.4261,2.0157,0;1.1614,-.7857,.0001;-1.2506,.3038,.0001;-2.4498,.9196,0;-1.1614,-.7857,.0001;-2.4261,2.0157,0;-7.3703,-1.2064,0;7.3703,-1.2064,-.0001; Gaussian 16 GINC-LOCALHOST WILLIAM Title ES64L-G16RevA.03 90 C1[X(C17H14O)] RPBE1PBE def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/def2SVP 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 0 220.18129999999996 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;13;14;16;18;21;23;24;27;28;22;7;8;9;10;15;17;19;20;25;26;29;30;31;32/rA:32nC0C0C0C0C0C0H0H0H0H0C0C0C0C0H0C0H0C0H0H0C0O0C0C0H0H0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2482,-1.6241,0;-3.966,-1.0894,0;-3.7711,.3047,0;-4.9029,1.1385,0;-6.1876,.6019,0;-6.3639,-.7813,0;-5.3833,-2.7082,0;-3.1049,-1.7609,0;-4.7635,2.2227,0;-7.0552,1.2657,0;3.7711,.3047,0;3.966,-1.0894,0;4.9029,1.1385,0;5.2482,-1.6241,0;3.1049,-1.7609,.0001;6.1876,.6019,0;4.7635,2.2227,0;6.3639,-.7813,0;5.3833,-2.7082,0;7.0552,1.2657,-.0001;0,1.0908,.0001;0,2.3171,0;2.4498,.9196,0;1.2506,.3038,.0001;2.4261,2.0157,0;1.1614,-.7857,.0001;-1.2506,.3038,.0001;-2.4498,.9196,0;-1.1614,-.7857,.0001;-2.4261,2.0157,0;-7.3703,-1.2064,0;7.3703,-1.2064,-.0001; Title 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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 14 14 16 16 18 21 21 21 23 23 24 27 27 28 2 6 7 3 8 4 28 5 9 6 10 31 12 13 23 14 15 16 17 18 19 18 20 32 22 24 27 24 25 26 28 29 30 1.3892 1.3982 1.0925 1.4076 1.092 1.4058 1.4574 1.3923 1.0931 1.3944 1.0924 1.0925 1.4076 1.4058 1.4574 1.3892 1.092 1.3923 1.0931 1.3982 1.0925 1.3944 1.0924 1.0925 1.2263 1.4776 1.4776 1.3481 1.0963 1.0932 1.3481 1.0932 1.0963 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 12 12 13 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 22 22 24 11 11 24 21 21 23 21 21 28 3 3 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 21 21 21 23 23 23 24 24 24 27 27 27 28 28 28 6 7 7 3 8 8 4 28 28 5 9 9 6 10 10 5 31 31 13 23 23 14 15 15 16 17 17 18 19 19 18 20 20 16 32 32 24 27 27 24 25 25 23 26 26 28 29 29 27 30 30 120.294 119.7413 119.9647 120.5957 119.4162 119.9881 118.4237 122.9163 118.6601 120.948 119.0532 119.9987 119.9302 119.9099 120.1599 119.8084 120.0371 120.1546 118.4237 122.9163 118.6601 120.5957 119.9881 119.4162 120.948 119.0532 119.9988 120.294 119.7413 119.9647 119.9302 119.9099 120.1599 119.8084 120.0371 120.1546 122.1825 122.1825 115.635 127.86 116.1965 115.9435 120.6355 117.5034 121.8611 120.6355 117.5034 121.8611 127.86 116.1965 115.9435 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 28 28 2 2 4 4 3 3 9 9 4 4 10 10 13 13 23 23 12 12 23 23 12 12 13 13 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 22 22 27 27 22 22 24 24 11 11 25 25 21 21 29 29 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 21 21 21 21 21 21 21 21 23 23 23 23 27 27 27 27 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 28 28 28 28 5 5 5 5 6 6 6 6 12 12 12 12 13 13 13 13 23 23 23 23 14 14 14 14 16 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00294 0.00304 0.00496 0.00589 0.01632 0.01636 0.01779 0.01779 0.01876 0.01877 0.02100 0.02122 0.02304 0.02309 0.02413 0.02415 0.02598 0.02598 0.02609 0.02657 0.02788 0.02815 0.02915 0.02915 0.02962 0.02973 0.03018 0.03048 0.05073 0.10452 0.10680 0.10747 0.10760 0.11300 0.11335 0.11565 0.11572 0.12083 0.12084 0.12417 0.12452 0.12461 0.12904 0.16530 0.16937 0.17538 0.18675 0.19008 0.19050 0.19095 0.19105 0.19909 0.19976 0.22280 0.22460 0.22611 0.24131 0.30950 0.30973 0.33913 0.35353 0.35705 0.35839 0.36173 0.36310 0.36372 0.36375 0.36506 0.36507 0.36568 0.36576 0.36699 0.36700 0.36814 0.37296 0.37555 0.39214 0.43254 0.43265 0.44006 0.44068 0.48336 0.48338 0.48920 0.48938 0.52840 0.52856 0.60337 0.60713 0.81412 Angle between quadratic step and forces= 34.95 degrees. 1 2 0.00021409 0.00000002 0.00000002 0.00000001 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 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 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 2.62525 2.64220 2.06448 2.66005 2.06359 2.65660 2.75414 2.63102 2.06567 2.63512 2.06435 2.06453 2.66005 2.65660 2.75414 2.62525 2.06359 2.63102 2.06567 2.64220 2.06448 2.63512 2.06435 2.06453 2.31742 2.79231 2.79231 2.54754 2.07176 2.06577 2.54754 2.06577 2.07176 2.09953 2.08988 2.09378 2.10479 2.08421 2.09419 2.06688 2.14529 2.07101 2.11094 2.07787 2.09437 2.09318 2.09282 2.09719 2.09105 2.09504 2.09709 2.06688 2.14529 2.07101 2.10479 2.09419 2.08421 2.11094 2.07787 2.09437 2.09953 2.08988 2.09378 2.09318 2.09282 2.09719 2.09105 2.09504 2.09709 2.13249 2.13249 2.01821 2.23158 2.02801 2.02360 2.10549 2.05082 2.12688 2.10549 2.05082 2.12688 2.23158 2.02801 2.02360 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00001 3.14158 3.14158 -0.00001 -0.00000 3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00000 -3.14159 3.14159 0.00000 0.00005 -3.14155 3.14155 -0.00004 -0.00005 3.14155 -3.14155 0.00004 3.14159 -0.00000 -0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 0.00007 -0.00000 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00006 0.00002 0.00001 -0.00001 0.00003 0.00002 0.00001 0.00002 0.00007 0.00001 0.00006 0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00006 0.00000 0.00000 0.00007 -0.00000 -0.00000 0.00007 -0.00000 -0.00000 -0.00002 -0.00000 0.00002 0.00003 -0.00005 0.00001 -0.00004 0.00004 0.00000 0.00003 0.00000 -0.00003 -0.00002 -0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00004 0.00004 0.00000 0.00003 0.00001 -0.00005 0.00003 0.00000 -0.00003 -0.00002 -0.00000 0.00002 -0.00002 -0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00002 -0.00005 0.00001 0.00005 0.00003 0.00001 0.00012 0.00007 0.00002 -0.00005 0.00008 0.00001 0.00003 0.00001 0.00016 0.00005 0.00012 0.00007 -0.00002 -0.00005 0.00002 -0.00005 0.00008 0.00009 -0.00004 -0.00004 0.00012 -0.00002 0.00000 0.00012 0.00000 -0.00002 -0.00009 -0.00009 0.00018 0.00016 -0.00035 0.00019 -0.00021 0.00021 -0.00000 0.00018 0.00009 -0.00026 -0.00010 -0.00006 0.00016 0.00006 -0.00001 -0.00005 -0.00021 0.00021 -0.00000 0.00016 0.00019 -0.00035 0.00018 0.00009 -0.00026 -0.00009 -0.00009 0.00018 -0.00010 -0.00006 0.00016 0.00006 -0.00001 -0.00005 -0.00009 -0.00009 0.00017 -0.00008 -0.00003 0.00011 0.00008 0.00006 -0.00014 0.00008 0.00006 -0.00014 -0.00008 -0.00003 0.00011 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00005 -0.00005 0.00004 0.00004 0.00005 0.00005 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00016 -0.00002 -0.00005 0.00001 0.00005 0.00003 0.00001 0.00012 0.00007 0.00002 -0.00005 0.00008 0.00001 0.00003 0.00001 0.00016 0.00005 0.00012 0.00007 -0.00002 -0.00005 0.00002 -0.00005 0.00008 0.00009 -0.00004 -0.00004 0.00012 -0.00002 0.00000 0.00012 0.00000 -0.00002 -0.00009 -0.00009 0.00018 0.00016 -0.00035 0.00019 -0.00021 0.00021 -0.00000 0.00018 0.00009 -0.00026 -0.00010 -0.00006 0.00016 0.00006 -0.00001 -0.00005 -0.00021 0.00021 -0.00000 0.00016 0.00019 -0.00035 0.00018 0.00009 -0.00026 -0.00009 -0.00009 0.00018 -0.00010 -0.00006 0.00016 0.00006 -0.00001 -0.00005 -0.00009 -0.00009 0.00017 -0.00008 -0.00003 0.00011 0.00008 0.00006 -0.00014 0.00008 0.00006 -0.00014 -0.00008 -0.00003 0.00011 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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 -0.00005 -0.00005 0.00004 0.00004 0.00005 0.00005 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 2.62541 2.64218 2.06443 2.66006 2.06364 2.65663 2.75415 2.63114 2.06573 2.63514 2.06430 2.06460 2.66006 2.65663 2.75415 2.62541 2.06364 2.63114 2.06573 2.64218 2.06443 2.63514 2.06430 2.06460 2.31752 2.79227 2.79227 2.54766 2.07174 2.06577 2.54766 2.06577 2.07174 2.09944 2.08979 2.09396 2.10496 2.08386 2.09437 2.06667 2.14551 2.07101 2.11112 2.07796 2.09411 2.09308 2.09276 2.09734 2.09111 2.09503 2.09705 2.06667 2.14551 2.07101 2.10496 2.09437 2.08386 2.11112 2.07796 2.09411 2.09944 2.08979 2.09396 2.09308 2.09276 2.09734 2.09111 2.09503 2.09705 2.13240 2.13240 2.01838 2.23150 2.02798 2.02370 2.10557 2.05088 2.12674 2.10557 2.05088 2.12674 2.23150 2.02798 2.02370 -0.00000 3.14159 3.14159 0.00000 -0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 3.14159 -0.00000 -0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000020 0.000836 0.000214 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.129503e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 14 14 16 16 18 21 21 21 23 23 24 27 27 28 2 6 7 3 8 4 28 5 9 6 10 31 12 13 23 14 15 16 17 18 19 18 20 32 22 24 27 24 25 26 28 29 30 1.3892 1.3982 1.0925 1.4076 1.092 1.4058 1.4574 1.3923 1.0931 1.3944 1.0924 1.0925 1.4076 1.4058 1.4574 1.3892 1.092 1.3923 1.0931 1.3982 1.0925 1.3944 1.0924 1.0925 1.2263 1.4776 1.4776 1.3481 1.0963 1.0932 1.3481 1.0932 1.0963 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 12 12 13 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 22 22 24 11 11 24 21 21 23 21 21 28 3 3 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 21 21 21 23 23 23 24 24 24 27 27 27 28 28 28 6 7 7 3 8 8 4 28 28 5 9 9 6 10 10 5 31 31 13 23 23 14 15 15 16 17 17 18 19 19 18 20 20 16 32 32 24 27 27 24 25 25 23 26 26 28 29 29 27 30 30 120.294 119.7413 119.9647 120.5957 119.4162 119.9881 118.4237 122.9163 118.6601 120.948 119.0532 119.9987 119.9302 119.9099 120.1599 119.8084 120.0371 120.1546 118.4237 122.9163 118.6601 120.5957 119.9881 119.4162 120.948 119.0532 119.9988 120.294 119.7413 119.9647 119.9302 119.9099 120.1599 119.8084 120.0371 120.1546 122.1825 122.1825 115.635 127.86 116.1965 115.9435 120.6355 117.5034 121.8611 120.6355 117.5034 121.8611 127.86 116.1965 115.9435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 28 28 2 2 4 4 3 3 9 9 4 4 10 10 13 13 23 23 12 12 23 23 12 12 13 13 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 22 22 27 27 22 22 24 24 11 11 25 25 21 21 29 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 21 21 21 21 21 21 21 21 23 23 23 23 27 27 27 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 28 28 28 28 5 5 5 5 6 6 6 6 12 12 12 12 13 13 13 13 23 23 23 23 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 24 24 24 24 27 27 27 27 24 24 24 24 28 28 28 3 8 3 8 5 31 5 31 4 28 4 28 5 9 5 9 27 30 27 30 6 10 6 10 1 31 1 31 14 15 14 15 16 17 16 17 24 25 24 25 18 19 18 19 18 20 18 20 16 32 16 32 14 32 14 32 23 26 23 26 28 29 28 29 21 26 21 26 3 30 3 0.0 180.0 180.0 0.0 0.0 180.0 -180.0 0.0 0.0 180.0 -180.0 0.0 0.0 -180.0 -180.0 0.0 -0.0002 -180.0001 -180.0002 -0.0001 0.0 180.0 180.0 0.0 0.0 180.0 -180.0 0.0 0.0 179.9999 -180.0001 -0.0001 0.0 180.0001 180.0001 0.0001 -0.0007 -180.0007 -180.0007 -0.0007 0.0 180.0 -179.9999 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0001 0.0 0.0 180.0 180.0 0.0 0.0026 -179.9974 -180.0023 -0.0024 -0.0027 179.9973 180.0022 0.0023 179.9999 -0.0001 -0.0002 -180.0001 -179.9999 0.0001 0.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 340 A 322 A 322 548 340 62 62 1049.1095772719 32 32 32 1.00e+00 60 F 0.000000 1.389220 0.000000 2.429406 1.407639 0.000000 2.784164 2.416939 1.405812 0.000000 2.416158 2.792167 2.434715 1.392276 0.000000 1.398193 2.417543 2.810981 2.412522 1.394445 0.000000 1.092476 2.151567 3.417104 3.876640 3.406460 2.162016 0.000000 2.147694 1.092004 2.170372 3.411718 3.884119 3.403011 2.467520 0.000000 3.877263 3.406785 2.159558 1.093104 2.157580 3.403752 4.969738 4.315125 0.000000 3.408308 3.884571 3.421828 2.156054 1.092406 2.160668 4.311326 4.976525 2.483521 0.000000 9.223306 7.861772 7.542291 8.714073 9.963227 10.193033 9.637528 7.179595 8.747519 10.868956 0.000000 9.229768 7.932073 7.861772 9.144534 10.293586 10.334499 9.488480 7.102746 9.336757 11.270102 1.407639 0.000000 10.520387 9.144534 8.714073 9.805875 11.103558 11.429212 10.982028 8.516588 9.727046 11.958850 1.405812 2.416939 0.000000 10.496460 9.229768 9.223306 10.520387 11.650518 11.642644 10.686693 8.354247 10.725340 12.638298 2.429406 1.389220 2.784164 0.000000 8.354247 7.102746 7.179595 8.516588 9.588242 9.519302 8.540927 6.209793 8.819353 10.601364 2.170372 1.092004 3.411718 2.147694 0.000000 11.650518 10.293586 9.963227 11.103558 12.375292 12.627508 12.035142 9.588242 11.070435 13.259508 2.434715 2.792167 1.392276 2.416158 3.884119 0.000000 10.725340 9.336757 8.747519 9.727046 11.070435 11.525739 11.281504 8.819353 9.526998 11.857416 2.159558 3.406785 1.093104 3.877263 4.315125 2.157580 0.000000 11.642644 10.334499 10.193033 11.429212 12.627508 12.727739 11.904187 9.519302 11.525739 13.574347 2.810981 2.417543 2.412522 1.398193 3.403011 1.394445 3.403752 0.000000 10.686693 9.488480 9.637529 10.982028 12.035142 11.904187 10.766669 8.540927 11.281504 13.057960 3.417104 2.151567 3.876640 1.092476 2.467520 3.406460 4.969738 2.162016 0.000000 12.638298 11.270102 10.868956 11.958850 13.259509 13.574347 13.057960 10.601364 11.857416 14.110473 3.421828 3.884571 2.156054 3.408308 4.976525 1.092406 2.483521 2.160668 4.311326 0.000000 5.908872 4.525794 3.852214 4.903170 6.206929 6.633532 6.588842 4.215768 4.896136 7.057405 3.852214 4.525794 4.903170 5.908872 4.215768 6.206928 4.896136 6.633532 6.588842 7.057405 0.000000 6.563340 5.228196 4.274525 5.042605 6.420973 7.078089 7.364402 5.125512 4.764435 7.133148 4.274525 5.228196 5.042605 6.563340 5.125512 6.420972 4.764434 7.078089 7.364402 7.133148 1.226328 0.000000 8.107440 6.723051 6.251282 7.356009 8.643301 8.976319 8.632468 6.167670 7.330069 9.511349 1.457430 2.516985 2.462872 3.781778 2.759435 3.751310 2.655403 4.267684 4.665493 4.618409 2.455787 2.820389 0.000000 6.778763 5.399473 5.021743 6.209895 7.444215 7.691398 7.285688 4.820099 6.312814 8.361351 2.520549 3.051991 3.746518 4.438237 2.775150 4.946042 4.002842 5.227147 5.113875 5.883805 1.477626 2.370132 1.348102 0.000000 8.493761 7.106435 6.429131 7.381358 8.729013 9.224278 9.127046 6.697387 7.192595 9.510968 2.176411 3.465999 2.627557 4.605725 3.837138 4.018441 2.346531 4.830046 5.573202 4.689478 2.596437 2.444770 1.096330 2.076653 0.000000 6.464254 5.136445 5.051650 6.362330 7.478929 7.525293 6.821279 4.376356 6.644952 8.468881 2.828355 2.821009 4.207341 4.171921 2.174420 5.214258 4.693148 5.202449 4.639023 6.240633 2.206862 3.313093 2.137329 1.093156 3.073667 0.000000 4.438237 3.051991 2.520549 3.746518 4.946042 5.227147 5.113875 2.775150 4.002842 5.883805 5.021743 5.399473 6.209895 6.778763 4.820100 7.444215 6.312814 7.691399 7.285688 8.361351 1.477626 2.370132 3.751306 2.501194 4.055720 2.646673 0.000000 3.781778 2.516985 1.457430 2.462872 3.751310 4.267684 4.665493 2.759435 2.655404 4.618409 6.251282 6.723052 7.356009 8.107441 6.167670 8.643301 7.330069 8.976320 8.632468 9.511349 2.455787 2.820389 4.899628 3.751306 4.997607 3.993652 1.348102 0.000000 4.171920 2.821009 2.828354 4.207341 5.214257 5.202448 4.639023 2.174420 4.693148 6.240633 5.051650 5.136446 6.362331 6.464254 4.376356 7.478929 6.644952 7.525294 6.821279 8.468881 2.206862 3.313093 3.993652 2.646673 4.551749 2.322846 1.093156 2.137329 0.000000 4.605725 3.465999 2.176411 2.627557 4.018441 4.830046 5.573202 3.837138 2.346531 4.689478 6.429131 7.106435 7.381358 8.493761 6.697387 8.729013 7.192595 9.224278 9.127046 9.510968 2.596437 2.444770 4.997607 4.055720 4.852233 4.551749 2.076653 1.096330 3.073667 0.000000 2.162808 3.406277 3.903478 3.403889 2.160689 1.092500 2.490711 4.301309 4.307434 2.492087 11.243448 11.336946 12.495241 12.625450 10.489872 13.678010 12.609035 13.740750 12.841765 14.635829 7.719997 8.169234 10.047616 8.752173 10.312690 8.542092 6.303284 5.360137 6.223115 5.901414 0.000000 12.625450 11.336946 11.243448 12.495242 13.678010 13.740750 12.841765 10.489872 12.609035 14.635829 3.903478 3.406277 3.403889 2.162808 4.301309 2.160689 4.307434 1.092500 2.490711 2.492087 7.719997 8.169234 5.360137 6.303284 5.901414 6.223116 8.752173 10.047616 8.542092 10.312690 14.740612 0.000000 C17H14O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.18129999999996 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;13;14;16;18;21;23;24;27;28;22;7;8;9;10;15;17;19;20;25;26;29;30;31;32/rA:32nC0C0C0C0C0C0H0H0H0H0C0C0C0C0H0C0H0C0H0H0C0O0C0C0H0H0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2482,-1.7891,0;-3.966,-1.2544,0;-3.7711,.1397,0;-4.9029,.9736,0;-6.1876,.437,0;-6.3639,-.9463,0;-5.3833,-2.8732,0;-3.1049,-1.9259,0;-4.7635,2.0578,0;-7.0552,1.1008,-.0001;3.7711,.1397,0;3.966,-1.2544,0;4.9029,.9736,0;5.2482,-1.7891,0;3.1049,-1.9259,.0001;6.1876,.437,-.0001;4.7635,2.0578,-.0001;6.3639,-.9463,0;5.3833,-2.8732,0;7.0552,1.1008,-.0001;0,.9259,.0001;0,2.1522,0;2.4498,.7547,0;1.2506,.1389,.0001;2.4261,1.8508,0;1.1614,-.9507,.0001;-1.2506,.1389,.0001;-2.4498,.7547,0;-1.1614,-.9507,.0001;-2.4261,1.8508,0;-7.3703,-1.3713,-.0001;7.3703,-1.3713,-.0001; 1.6307147 0.1154563 0.1078224 1 -730.100637475 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) 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=1393688222. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.63D-14 1.01D-09 XBig12= 6.02D+02 2.01D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.63D-14 1.01D-09 XBig12= 5.04D+01 1.17D+00. 96 vectors produced by pass 2 Test12= 1.63D-14 1.01D-09 XBig12= 6.09D-01 1.45D-01. 96 vectors produced by pass 3 Test12= 1.63D-14 1.01D-09 XBig12= 2.14D-03 7.34D-03. 96 vectors produced by pass 4 Test12= 1.63D-14 1.01D-09 XBig12= 5.99D-06 2.77D-04. 84 vectors produced by pass 5 Test12= 1.63D-14 1.01D-09 XBig12= 7.86D-09 9.79D-06. 25 vectors produced by pass 6 Test12= 1.63D-14 1.01D-09 XBig12= 6.62D-12 3.48D-07. 3 vectors produced by pass 7 Test12= 1.63D-14 1.01D-09 XBig12= 5.64D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 8.66D-15 Solved reduced A of dimension 592 with 99 vectors. Isotropic polarizability for W= 0.000000 300.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT6672.400S 2025-10-10T21:40:46.000 -19.19350 -10.31927 -10.26204 -10.26204 -10.25912 -10.25912 -10.25117 -10.25117 -10.25108 -10.25108 -10.25046 -10.25046 -10.24858 -10.24858 -10.24797 -10.24797 -10.24310 -10.24309 -1.05186 -0.89214 -0.89210 -0.82977 -0.82310 -0.77608 -0.77332 -0.77162 -0.75514 -0.68820 -0.64884 -0.63221 -0.62922 -0.60920 -0.57579 -0.54323 -0.53850 -0.53834 -0.50998 -0.48851 -0.48051 -0.47543 -0.46650 -0.45123 -0.44903 -0.44183 -0.44018 -0.42909 -0.42856 -0.40638 -0.40158 -0.39718 -0.39216 -0.37243 -0.36789 -0.35881 -0.35849 -0.33042 -0.32307 -0.27967 -0.27965 -0.27265 -0.25679 -0.24909 -0.09588 -0.04579 -0.01427 -0.01372 0.01147 0.05341 0.07482 0.07679 0.07899 0.09852 0.10831 0.11321 0.12410 0.12884 0.13830 0.14641 0.15609 0.16375 0.16399 0.17254 0.18560 0.18575 0.23840 0.24095 0.24907 0.25713 0.27745 0.28675 0.28882 0.29723 0.29837 0.30349 0.31339 0.33061 0.33684 0.34439 0.35524 0.35729 0.38761 0.38885 0.39839 0.40545 0.41848 0.42435 0.42785 0.43029 0.43633 0.45459 0.46144 0.46645 0.46853 0.47984 0.48907 0.49111 0.49570 0.49883 0.50903 0.50914 0.51245 0.52369 0.52819 0.54057 0.54708 0.54761 0.54978 0.56215 0.58528 0.59883 0.61412 0.63435 0.63719 0.64437 0.64903 0.65080 0.65512 0.65636 0.66610 0.67270 0.67550 0.68839 0.69232 0.69495 0.69914 0.70301 0.70505 0.71265 0.71660 0.72096 0.72221 0.73624 0.74393 0.75192 0.75587 0.76635 0.77051 0.78885 0.79486 0.80276 0.80846 0.82855 0.83983 0.84210 0.84819 0.88702 0.88744 0.92823 0.97109 0.97641 1.05087 1.05092 1.07142 1.07653 1.09037 1.09277 1.11265 1.11675 1.15826 1.16665 1.18187 1.21737 1.22472 1.22722 1.23214 1.24303 1.24413 1.24945 1.25247 1.25478 1.26289 1.26626 1.27884 1.29122 1.30681 1.30876 1.30995 1.31024 1.31556 1.31755 1.35576 1.38058 1.44607 1.52493 1.53380 1.61282 1.63435 1.63928 1.64953 1.65443 1.66565 1.66624 1.68867 1.69048 1.70759 1.71620 1.72696 1.73103 1.73550 1.74029 1.75158 1.75215 1.75611 1.75685 1.76890 1.77454 1.78482 1.78815 1.79645 1.79878 1.80540 1.80924 1.84501 1.87810 1.88884 1.91371 1.91957 1.93140 1.93966 1.95175 1.95302 1.98204 1.98220 1.98700 1.98763 1.99068 2.00303 2.01383 2.02562 2.03249 2.07554 2.07725 2.09670 2.09829 2.10797 2.11575 2.12472 2.14494 2.14736 2.15603 2.15766 2.18226 2.20243 2.22947 2.24741 2.25466 2.26182 2.28603 2.30710 2.30722 2.31025 2.33642 2.34672 2.34691 2.35273 2.37469 2.38155 2.40390 2.42724 2.45895 2.47026 2.54631 2.57464 2.59209 2.59336 2.59348 2.60806 2.61341 2.63220 2.65617 2.65797 2.65973 2.66277 2.70030 2.72833 2.74144 2.74546 2.74695 2.74948 2.76401 2.83206 2.83392 2.85879 2.88631 2.88642 2.89416 2.89834 2.97743 3.03379 3.05651 3.10125 3.12037 3.15317 3.16136 3.16417 3.23619 3.32362 3.35612 3.53358 3.63035 3.66804 3.67260 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C C H H H H C C C C H C H C H H C O C C H H C C H H H H -0.026842 -0.030516 -0.002234 -0.037637 -0.025644 -0.020138 0.042133 0.036725 0.037349 0.043453 -0.002234 -0.030516 -0.037637 -0.026842 0.036725 -0.025644 0.037349 -0.020138 0.042133 0.043453 0.155684 -0.300880 0.039683 -0.111218 0.032509 0.048879 -0.111218 0.039683 0.048879 0.032509 0.046097 0.046097 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 14 16 18 21 22 23 24 27 28 C C C C C C C C C C C C C O C C C C 0.015291 0.006209 -0.002234 -0.000288 0.017809 0.025959 -0.002234 0.006209 -0.000288 0.015291 0.017809 0.025959 0.155684 -0.300880 0.072192 -0.062340 -0.062340 0.072192 0.00000 544.146 -0.000 259.209 -0.001 -0.001 98.199 527.110 -0.000 313.968 -0.001 -0.002 118.450 -3.8893 -0.0006 0.0005 0.0007 3.6662 4.0775 21.1730 24.9887 40.3537 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 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 21.1719 24.9550 40.3537 80.7354 80.8624 105.4066 114.1184 186.1336 187.3104 246.2945 279.3547 285.1737 289.9373 417.0034 417.0162 419.5094 500.2070 511.0128 531.3060 564.5753 596.9000 628.7957 629.5848 698.0592 712.1580 721.9700 748.0837 776.9385 804.4904 856.2622 864.4990 865.1876 882.8987 885.3981 932.4839 958.6562 961.0865 1006.7156 1012.8811 1012.9439 1014.8726 1015.3102 1029.1504 1033.1404 1039.1018 1043.3255 1058.2229 1059.3934 1105.2896 1107.8872 1129.3508 1167.1913 1167.2625 1187.4631 1187.7152 1226.7131 1226.7694 1308.6971 1310.2213 1328.8445 1335.6311 1340.2466 1371.6043 1403.5902 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