Gaussian 16 GINC-EXP-1-08 TVU3 Title Card Required ES64L-G16RevC.01 4-Oct-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 34 34 (5D, 7F) def2TZVPP RwB97XD def2TZVPP FTS # opt=(ts,noeigen,gdiis,recalc=50) freq wb97xd nosymm def2tzvpp 379.6330255999998 0 1 AuxInfo=1/0/N:17,18,19,21,1,3,26,16,23,4,2,28,15,29,30,31,10,11,12,13,14,27,9/E:(1,2)(3,4)(5,6)(14,15,16)(17,18,19,20,21)/CRV:1.3,2.3,3.3,4.3,8.3,9.3/rA:34nCCCCHHHHSFFFFFClC3C3C3C3HC3HC3HHCOCFFFHHH/rB:s1;s2;s1s3;s1;s1;s3;s3;s4;s9;s9;s9;s9;s9;s2;s2;s16;s16;s17;s17;s18;s18;s19s21;s19;s21;s4;s26;s23;s28;s28;s28;s27;s26;s26;/rC:1.3931,.6506,-.0016;.1553,-.2092,-.3456;-.423,.0848,1.0576;.6614,1.1694,1.2572;1.6605,1.4338,-.7048;2.2555,.028,.2;-1.45,.4387,1.1064;-.3102,-.7778,1.7017;1.6128,1.0835,2.8969;.5111,1.9759,3.6366;.8759,-.2291,3.42;2.7795,.1722,2.3033;2.4442,2.4037,2.4951;2.4205,1.0953,4.2609;-.8447,.5244,-1.6664;.3878,-1.6499,-.7119;-.5053,-2.6336,-.3097;1.4838,-2.0084,-1.4873;-.3051,-3.9562,-.6651;-1.3725,-2.3693,.2812;1.6898,-3.3272,-1.8469;2.1807,-1.2512,-1.8218;.7939,-4.3033,-1.4344;-1.0067,-4.714,-.3471;2.5446,-3.5961,-2.4515;.0834,2.5785,1.001;.9877,3.5174,.494;1.0534,-5.7439,-1.7872;-.0599,-6.4847,-1.7413;1.5672,-5.8715,-3.0177;1.9322,-6.304,-.9396;1.5991,3.7741,1.183;-.6579,2.4417,.2149;-.4437,2.9444,1.8815; g16 Output=Alcoholv2_Xv2.log nprocshared=32 mem=60GB chk=Alcoholv2_Xv2.chk # opt=(ts,noeigen,gdiis,recalc=50) freq wb97xd nosymm def2tzvpp 1/5=1,10=4,11=1,18=20,19=11,26=3,38=1,71=50/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,10=4,11=1,18=20,19=11,26=3,71=50/3(3) 2/9=110,15=1/2 7/9=1,25=1,30=1,44=-1/16 99//99 2/9=110,15=1/2 3/5=44,7=202,11=2,25=1,30=1,71=2,74=-58,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 7/10=1,25=1,30=1/1,2,3,16 1/5=1,11=1,18=20,19=11,26=3,71=50/3(-8) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 7/9=1,25=1,30=1,44=-1/16 99/9=1/99 Title Card Required 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 1 1 1 1 2 2 2 3 3 3 4 4 9 9 9 9 9 16 16 17 17 18 18 19 19 21 21 23 26 26 26 27 28 28 28 2 4 5 6 3 15 16 4 7 8 9 26 10 11 12 13 14 17 18 19 20 21 22 23 24 23 25 28 27 33 34 32 29 30 31 1.5459 1.5458 1.086 1.0826 1.5459 1.8119 1.5046 1.5467 1.0874 1.0825 1.8976 1.5444 1.5991 1.5936 1.595 1.6111 1.5852 1.3882 1.3897 1.3841 1.0821 1.3823 1.0821 1.3857 1.0805 1.3876 1.081 1.5056 1.3988 1.0892 1.0895 0.9562 1.3381 1.3396 1.3432 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 4 4 5 1 1 1 3 3 15 2 2 2 4 4 7 1 1 1 3 3 9 4 4 4 4 10 10 10 11 11 12 12 13 2 2 17 16 16 19 16 16 21 17 17 23 18 18 23 19 19 21 4 4 4 27 27 33 26 23 23 23 29 29 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 26 26 26 26 26 26 27 28 28 28 28 28 28 4 5 6 5 6 6 3 15 16 15 16 16 4 7 8 7 8 8 3 9 26 9 26 26 10 11 12 13 11 13 14 12 14 13 14 14 17 18 18 19 20 20 21 22 22 23 24 24 23 25 25 21 28 28 27 33 34 33 34 34 32 29 30 31 30 31 31 89.3605 117.0169 111.0698 113.6885 114.7361 109.8258 89.5301 112.267 117.5792 112.2224 117.446 107.1902 89.3293 117.1318 110.4585 115.3512 114.141 109.3302 89.5054 116.818 110.3838 115.5498 110.852 111.859 91.6626 95.1124 94.0744 90.3519 89.3854 90.7769 87.0695 89.4205 87.6682 89.8744 87.2336 86.8761 120.5706 120.3174 119.0922 120.6467 120.0446 119.3071 120.5834 119.9893 119.4255 119.7767 120.0455 120.1772 119.8431 120.037 120.1193 120.0561 120.4263 119.4806 115.5058 105.0665 110.6989 105.2277 112.3461 107.2352 109.411 112.2238 111.8688 111.3373 107.3296 106.9679 106.8009 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A68 A69 A70 A71 A72 A73 4 10 11 4 10 11 9 9 9 9 9 9 14 12 13 14 12 13 10 4 4 10 4 4 -1 -1 -1 -2 -2 -2 178.7321 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 185.737 185.4644 182.7934 180.6866 180.319 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 4 4 4 5 5 5 6 6 6 2 2 2 5 5 5 6 6 6 1 1 1 15 15 15 16 16 16 1 1 3 3 15 15 2 2 2 7 7 7 8 8 8 1 1 1 1 3 3 3 3 26 26 26 26 1 1 1 3 3 3 9 9 9 2 2 18 18 2 2 17 17 16 16 20 20 16 16 22 22 17 17 24 24 18 18 25 25 19 19 19 21 21 21 4 33 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 26 26 26 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 26 26 26 26 26 26 26 26 26 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 28 28 28 28 28 28 27 27 27 3 15 16 3 15 16 3 15 16 3 9 26 3 9 26 3 9 26 4 7 8 4 7 8 4 7 8 17 18 17 18 17 18 1 9 26 1 9 26 1 9 26 10 11 12 13 10 11 12 13 10 11 12 13 27 33 34 27 33 34 27 33 34 19 20 19 20 21 22 21 22 23 24 23 24 23 25 23 25 21 28 21 28 19 28 19 28 29 30 31 29 30 31 32 32 32 -11.3833 102.5288 -132.4298 -127.8268 -13.9147 111.1268 104.9855 -141.1025 -16.061 11.3774 129.9928 -100.7422 130.7958 -110.5888 18.6762 -101.6211 16.9943 146.2594 11.3768 129.7453 -104.2292 -102.5764 15.7921 141.8176 132.5382 -109.0933 16.9322 142.982 -38.6491 37.8612 -143.7698 -89.4952 88.8737 -11.3777 -131.1102 100.3037 -131.3198 108.9478 -19.6384 100.8202 -18.9123 -147.4984 169.4715 -100.997 -11.2151 78.684 -87.1759 2.3556 92.1375 -177.9633 40.9124 130.4439 -139.7742 -49.875 -51.565 63.8905 179.341 -149.1316 -33.6761 81.7744 80.3206 -164.2239 -48.7734 178.8904 -0.6376 0.5017 -179.0263 -178.8533 0.6549 -0.4604 179.0478 -0.2641 -179.9725 179.2673 -0.4411 0.1822 179.9142 -179.3288 0.4032 -0.0211 177.7564 179.6869 -2.5356 0.0616 -177.7369 -179.6702 2.5313 23.5312 144.2423 -96.3404 -158.6786 -37.9675 81.4498 -72.4234 172.2129 55.8594 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 34 1.00e+00 60 F Berny optimization. saddle point Step number 1 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00534 0.00030 0.00280 0.00307 0.00413 0.00567 0.01363 0.01577 0.01697 0.01786 0.01941 0.02076 0.02291 0.02404 0.02674 0.02849 0.02910 0.03614 0.03963 0.04131 0.04244 0.04805 0.04865 0.05016 0.05179 0.05777 0.05908 0.06455 0.07135 0.07390 0.09401 0.09778 0.09914 0.10119 0.10309 0.10844 0.11824 0.11983 0.12250 0.12713 0.13005 0.13712 0.14254 0.15210 0.15655 0.17623 0.17731 0.18639 0.18918 0.19524 0.19858 0.20106 0.20464 0.20770 0.21306 0.22125 0.22335 0.23359 0.24049 0.24066 0.24232 0.24903 0.25816 0.25928 0.26503 0.27786 0.28409 0.29144 0.31080 0.32167 0.32657 0.33492 0.34464 0.34769 0.34825 0.35313 0.36274 0.36330 0.36499 0.36592 0.36697 0.36813 0.36858 0.37507 0.40830 0.41481 0.42951 0.43960 0.44768 0.46580 0.47926 0.48654 0.48762 0.52738 0.54357 0.55877 D49 D48 D47 D45 D44 1 -0.29295 -0.29262 -0.28570 -0.28508 -0.28474 D50 D43 D53 D52 D46 Angle between quadratic step and forces= 85.53 degrees. 1 2 0.00015353 0.00000003 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 A69 A70 A71 A72 A73 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 2.92135 2.92112 2.05220 2.04577 2.92129 3.42394 2.84321 2.92279 2.05486 2.04561 3.58599 2.91844 3.02195 3.01145 3.01413 3.04462 2.99566 2.62335 2.62609 2.61550 2.04496 2.61222 2.04486 2.61868 2.04186 2.62219 2.04288 2.84524 2.64333 2.05823 2.05883 1.80694 2.52858 2.53140 2.53837 1.55963 2.04233 1.93853 1.98424 2.00252 1.91682 1.56259 1.95943 2.05214 1.95865 2.04982 1.87082 1.55909 2.04434 1.92786 2.01326 1.99214 1.90817 1.56216 2.03886 1.92656 2.01672 1.93473 1.95231 1.59981 1.66002 1.64191 1.57694 1.56007 1.58436 1.51965 1.56068 1.53010 1.56860 1.52251 1.51627 2.10435 2.09994 2.07855 2.10568 2.09517 2.08230 2.10458 2.09421 2.08437 2.09050 2.09519 2.09749 2.09166 2.09504 2.09648 2.09537 2.10184 2.08533 2.01596 1.83376 1.93206 1.83657 1.96081 1.87161 1.90958 1.95868 1.95248 1.94320 1.87325 1.86694 1.86403 3.11946 3.24172 3.23696 3.19035 3.15358 3.14716 -0.19868 1.78946 -2.31134 -2.23100 -0.24286 1.93953 1.83234 -2.46270 -0.28032 0.19857 2.26880 -1.75828 2.28282 -1.93014 0.32596 -1.77362 0.29661 2.55271 0.19856 2.26448 -1.81914 -1.79030 0.27562 2.47518 2.31323 -1.90404 0.29552 2.49551 -0.67455 0.66080 -2.50926 -1.56199 1.55114 -0.19858 -2.28830 1.75063 -2.29196 1.90150 -0.34275 1.75964 -0.33008 -2.57433 2.95784 -1.76273 -0.19574 1.37330 -1.52151 0.04111 1.60810 -3.10605 0.71406 2.27668 -2.43952 -0.87048 -0.89998 1.11510 3.13009 -2.60284 -0.58776 1.42723 1.40186 -2.86625 -0.85126 3.12223 -0.01113 0.00876 -3.12460 -3.12158 0.01143 -0.00804 3.12497 -0.00461 -3.14111 3.12880 -0.00770 0.00318 3.14009 -3.12988 0.00704 -0.00037 3.10243 3.13613 -0.04425 0.00107 -3.10209 -3.13584 0.04418 0.41070 2.51750 -1.68146 -2.76946 -0.66266 1.42157 -1.26403 3.00568 0.97493 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00005 -0.00007 -0.00003 -0.00007 -0.00008 -0.00005 -0.00008 -0.00010 -0.00002 0.00001 0.00000 0.00002 0.00004 0.00003 0.00002 0.00004 0.00004 -0.00001 0.00001 -0.00004 -0.00002 -0.00002 -0.00001 0.00002 0.00005 0.00004 0.00002 0.00005 0.00004 0.00003 0.00006 0.00005 -0.00015 -0.00016 -0.00015 -0.00015 -0.00019 -0.00019 -0.00019 -0.00018 -0.00015 -0.00016 -0.00015 -0.00014 0.00001 0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00010 -0.00000 -0.00012 -0.00001 0.00011 0.00000 0.00012 0.00051 0.00052 0.00054 0.00040 0.00041 0.00042 -0.00011 -0.00011 -0.00013 2.92134 2.92113 2.05220 2.04577 2.92128 3.42395 2.84321 2.92279 2.05486 2.04561 3.58605 2.91843 3.02195 3.01145 3.01413 3.04462 2.99567 2.62336 2.62609 2.61550 2.04496 2.61223 2.04486 2.61868 2.04186 2.62219 2.04288 2.84525 2.64333 2.05823 2.05883 1.80694 2.52858 2.53139 2.53838 1.55964 2.04231 1.93856 1.98424 2.00252 1.91681 1.56260 1.95940 2.05217 1.95862 2.04984 1.87083 1.55910 2.04433 1.92787 2.01328 1.99211 1.90817 1.56215 2.03885 1.92658 2.01670 1.93478 1.95230 1.59982 1.66004 1.64192 1.57692 1.56007 1.58435 1.51964 1.56069 1.53009 1.56861 1.52251 1.51628 2.10435 2.09994 2.07855 2.10568 2.09517 2.08230 2.10458 2.09421 2.08437 2.09050 2.09519 2.09749 2.09166 2.09504 2.09648 2.09537 2.10182 2.08535 2.01594 1.83376 1.93206 1.83658 1.96080 1.87161 1.90958 1.95867 1.95249 1.94320 1.87326 1.86693 1.86403 3.11946 3.24174 3.23697 3.19036 3.15357 3.14715 -0.19866 1.78945 -2.31135 -2.23098 -0.24288 1.93951 1.83236 -2.46272 -0.28033 0.19855 2.26875 -1.75835 2.28278 -1.93021 0.32588 -1.77367 0.29652 2.55261 0.19854 2.26449 -1.81914 -1.79028 0.27567 2.47522 2.31325 -1.90399 0.29556 2.49550 -0.67455 0.66076 -2.50928 -1.56201 1.55113 -0.19856 -2.28826 1.75067 -2.29194 1.90155 -0.34272 1.75967 -0.33002 -2.57429 2.95768 -1.76289 -0.19589 1.37315 -1.52170 0.04092 1.60792 -3.10623 0.71390 2.27652 -2.43967 -0.87063 -0.89997 1.11512 3.13012 -2.60284 -0.58776 1.42725 1.40185 -2.86625 -0.85125 3.12224 -0.01111 0.00876 -3.12460 -3.12159 0.01141 -0.00803 3.12497 -0.00462 -3.14111 3.12879 -0.00769 0.00318 3.14008 -3.12988 0.00703 -0.00036 3.10233 3.13612 -0.04437 0.00107 -3.10199 -3.13583 0.04430 0.41121 2.51803 -1.68092 -2.76907 -0.66225 1.42199 -1.26413 3.00557 0.97480 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.001092 0.000154 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.028024e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 2 3 3 3 4 4 9 9 9 9 9 16 16 17 17 18 18 19 19 21 21 23 26 26 26 27 28 28 28 2 4 5 6 3 15 16 4 7 8 9 26 10 11 12 13 14 17 18 19 20 21 22 23 24 23 25 28 27 33 34 32 29 30 31 1.5459 1.5458 1.086 1.0826 1.5459 1.8119 1.5046 1.5467 1.0874 1.0825 1.8976 1.5444 1.5991 1.5936 1.595 1.6111 1.5852 1.3882 1.3897 1.3841 1.0821 1.3823 1.0821 1.3857 1.0805 1.3876 1.081 1.5056 1.3988 1.0892 1.0895 0.9562 1.3381 1.3396 1.3432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 1 1 1 3 3 15 2 2 2 4 4 7 1 1 1 3 3 9 4 4 4 4 10 10 10 11 11 12 12 13 2 2 17 16 16 19 16 16 21 17 17 23 18 18 23 19 19 21 4 4 4 27 27 33 26 23 23 23 29 29 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 26 26 26 26 26 26 27 28 28 28 28 28 28 4 5 6 5 6 6 3 15 16 15 16 16 4 7 8 7 8 8 3 9 26 9 26 26 10 11 12 13 11 13 14 12 14 13 14 14 17 18 18 19 20 20 21 22 22 23 24 24 23 25 25 21 28 28 27 33 34 33 34 34 32 29 30 31 30 31 31 89.3605 117.0169 111.0698 113.6885 114.7361 109.8258 89.5301 112.267 117.5792 112.2224 117.446 107.1902 89.3293 117.1318 110.4585 115.3512 114.141 109.3302 89.5054 116.818 110.3838 115.5498 110.852 111.859 91.6626 95.1124 94.0744 90.3519 89.3854 90.7769 87.0695 89.4205 87.6682 89.8744 87.2336 86.8761 120.5706 120.3174 119.0922 120.6467 120.0446 119.3071 120.5834 119.9893 119.4255 119.7767 120.0455 120.1772 119.8431 120.037 120.1193 120.0561 120.4263 119.4806 115.5058 105.0665 110.6989 105.2277 112.3461 107.2352 109.411 112.2238 111.8688 111.3373 107.3296 106.9679 106.8009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A68 A69 A70 A71 A72 4 10 11 4 10 9 9 9 9 9 14 12 13 14 12 10 4 4 10 4 -1 -1 -1 -2 -2 178.7321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 185.737 185.4644 182.7934 180.6866 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 4 4 4 5 5 5 6 6 6 2 2 2 5 5 5 6 6 6 1 1 1 15 15 15 16 16 16 1 1 3 3 15 15 2 2 2 7 7 7 8 8 8 1 1 1 1 3 3 3 3 26 26 26 26 1 1 1 3 3 3 9 9 9 2 2 18 18 2 2 17 17 16 16 20 20 16 16 22 22 17 17 24 24 18 18 25 25 19 19 19 21 21 21 4 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 26 26 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 26 26 26 26 26 26 26 26 26 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 28 28 28 28 28 28 27 27 3 15 16 3 15 16 3 15 16 3 9 26 3 9 26 3 9 26 4 7 8 4 7 8 4 7 8 17 18 17 18 17 18 1 9 26 1 9 26 1 9 26 10 11 12 13 10 11 12 13 10 11 12 13 27 33 34 27 33 34 27 33 34 19 20 19 20 21 22 21 22 23 24 23 24 23 25 23 25 21 28 21 28 19 28 19 28 29 30 31 29 30 31 32 32 -11.3833 102.5288 -132.4298 -127.8268 -13.9147 111.1268 104.9855 -141.1025 -16.061 11.3774 129.9928 -100.7422 130.7958 -110.5888 18.6762 -101.6211 16.9943 146.2594 11.3768 129.7453 -104.2292 -102.5764 15.7921 141.8176 132.5382 -109.0933 16.9322 142.982 -38.6491 37.8612 -143.7698 -89.4952 88.8737 -11.3777 -131.1102 100.3037 -131.3198 108.9478 -19.6384 100.8202 -18.9123 -147.4984 169.4715 -100.997 -11.2151 78.684 -87.1759 2.3556 92.1375 -177.9633 40.9124 130.4439 -139.7742 -49.875 -51.565 63.8905 179.341 -149.1316 -33.6761 81.7744 80.3206 -164.2239 -48.7734 178.8904 -0.6376 0.5017 -179.0263 -178.8533 0.6549 -0.4604 179.0478 -0.2641 -179.9725 179.2673 -0.4411 0.1822 179.9142 -179.3288 0.4032 -0.0211 177.7564 179.6869 -2.5356 0.0616 -177.7369 -179.6702 2.5313 23.5312 144.2423 -96.3404 -158.6786 -37.9675 81.4498 -72.4234 172.2129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 379.6330255999998 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1.089169 1.985755 8.598879 9.157728 9.192937 9.193921 2.793999 0.000000 3.490266 3.906964 2.976021 2.182086 3.660412 4.314932 2.809285 3.729003 2.953481 2.220321 3.765544 4.272224 3.001488 4.157412 4.313382 5.340858 5.993341 6.292491 7.356876 5.626727 7.601705 6.181032 8.065814 7.995959 8.395440 1.089485 2.074226 9.549216 10.108396 10.284304 9.956716 2.312784 1.753982 0.000000 0.4221530 0.1030019 0.0915769 20 -2196.37940774 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 99 vectors produced by pass 0 Test12= 7.75D-14 1.00D-09 XBig12= 1.40D-01 9.76D-02. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.75D-14 1.00D-09 XBig12= 2.35D-02 2.37D-02. 99 vectors produced by pass 2 Test12= 7.75D-14 1.00D-09 XBig12= 1.09D-03 3.47D-03. 99 vectors produced by pass 3 Test12= 7.75D-14 1.00D-09 XBig12= 1.76D-05 5.18D-04. 99 vectors produced by pass 4 Test12= 7.75D-14 1.00D-09 XBig12= 2.63D-07 5.70D-05. 99 vectors produced by pass 5 Test12= 7.75D-14 1.00D-09 XBig12= 3.05D-09 3.96D-06. 99 vectors produced by pass 6 Test12= 7.75D-14 1.00D-09 XBig12= 2.29D-11 4.07D-07. 67 vectors produced by pass 7 Test12= 7.75D-14 1.00D-09 XBig12= 1.54D-13 2.73D-08. 11 vectors produced by pass 8 Test12= 7.75D-14 1.00D-09 XBig12= 7.93D-15 4.29D-09. 11 vectors produced by pass 9 Test12= 7.75D-14 1.00D-09 XBig12= 1.45D-14 1.22D-08. 7 vectors produced by pass 10 Test12= 7.75D-14 1.00D-09 XBig12= 6.28D-15 4.86D-09. 6 vectors produced by pass 11 Test12= 7.75D-14 1.00D-09 XBig12= 4.10D-15 3.96D-09. 6 vectors produced by pass 12 Test12= 7.75D-14 1.00D-09 XBig12= 5.26D-15 4.49D-09. 6 vectors produced by pass 13 Test12= 7.75D-14 1.00D-09 XBig12= 5.81D-15 4.80D-09. 6 vectors produced by pass 14 Test12= 7.75D-14 1.00D-09 XBig12= 6.57D-15 4.63D-09. 3 vectors produced by pass 15 Test12= 7.75D-14 1.00D-09 XBig12= 2.80D-15 2.57D-09. 1 vectors produced by pass 16 Test12= 7.75D-14 1.00D-09 XBig12= 1.07D-15 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 817 with 105 vectors. End of Minotr F.D. properties file 721 does not exist. 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 6 6 6 6 1 1 1 1 16 9 9 9 9 9 17 6 6 6 6 1 6 1 6 1 1 6 8 6 9 9 9 1 1 1 -0.000002876 -0.000002151 -0.000002628 0.000002815 -0.000003707 0.000001889 -0.000000206 0.000000062 -0.000002928 -0.000004425 0.000006419 -0.000003196 0.000000079 -0.000000995 -0.000000998 -0.000000322 0.000001632 0.000000381 -0.000000989 -0.000001154 -0.000001210 -0.000000155 0.000001403 0.000000049 -0.000000067 -0.000005169 0.000000561 -0.000000352 0.000000407 -0.000000375 0.000001807 -0.000000333 0.000003088 0.000002246 0.000001894 0.000004204 -0.000000818 0.000000763 0.000000771 -0.000001291 -0.000000829 0.000000306 0.000000096 0.000001286 0.000000391 -0.000001919 0.000000520 -0.000001449 0.000001044 0.000000390 0.000000512 0.000001344 -0.000001350 0.000000985 0.000000917 -0.000000319 0.000002024 0.000000017 0.000000083 -0.000000595 0.000001688 0.000000357 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0.118540 0.102290 0.115728 0.966505 -0.218311 -0.213779 -0.214249 -0.240162 -0.212902 -0.124549 0.030989 -0.183533 -0.186119 -0.111922 0.124972 -0.120028 0.126869 -0.053347 0.130804 0.125801 -0.039503 -0.335720 0.558601 -0.180412 -0.180324 -0.176605 0.184543 0.100607 0.121921 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 9 10 11 12 13 14 15 16 17 18 19 21 23 26 27 28 29 30 31 C C C C S F F F F F Cl C C C C C C C O C F F F 0.018387 0.219800 -0.008877 0.090544 0.966505 -0.218311 -0.213779 -0.214249 -0.240162 -0.212902 -0.124549 0.030989 -0.058561 -0.059250 0.018882 0.005773 -0.053347 0.183024 -0.151177 0.558601 -0.180412 -0.180324 -0.176605 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 197.165 0.779 213.744 -12.635 3.880 185.010 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9700 1.0630 0.4114 1.4967 -139.9570 -160.2363 -153.0142 4.1528 -8.2658 -2.8636 11.1122 -9.1671 -1.9451 4.1528 -8.2658 -2.8636 -346.0291 518.2434 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Gaussian 16 GINC-EXP-1-08 TVU3 Title Card Required ES64L-G16RevC.01 RwB97XD def2TZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2TZVPP 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 0 379.6330255999998 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Title Card Required 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 1 1 1 1 2 2 2 3 3 3 4 4 9 9 9 9 9 16 16 17 17 18 18 19 19 21 21 23 26 26 26 27 28 28 28 2 4 5 6 3 15 16 4 7 8 9 26 10 11 12 13 14 17 18 19 20 21 22 23 24 23 25 28 27 33 34 32 29 30 31 1.5459 1.5458 1.086 1.0826 1.5459 1.8119 1.5046 1.5467 1.0874 1.0825 1.8976 1.5444 1.5991 1.5936 1.595 1.6111 1.5852 1.3882 1.3897 1.3841 1.0821 1.3823 1.0821 1.3857 1.0805 1.3876 1.081 1.5056 1.3988 1.0892 1.0895 0.9562 1.3381 1.3396 1.3432 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 4 4 5 1 1 1 3 3 15 2 2 2 4 4 7 1 1 1 3 3 9 4 4 4 4 10 10 10 11 11 12 12 13 2 2 17 16 16 19 16 16 21 17 17 23 18 18 23 19 19 21 4 4 4 27 27 33 26 23 23 23 29 29 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 26 26 26 26 26 26 27 28 28 28 28 28 28 4 5 6 5 6 6 3 15 16 15 16 16 4 7 8 7 8 8 3 9 26 9 26 26 10 11 12 13 11 13 14 12 14 13 14 14 17 18 18 19 20 20 21 22 22 23 24 24 23 25 25 21 28 28 27 33 34 33 34 34 32 29 30 31 30 31 31 89.3605 117.0169 111.0698 113.6885 114.7361 109.8258 89.5301 112.267 117.5792 112.2224 117.446 107.1902 89.3293 117.1318 110.4585 115.3512 114.141 109.3302 89.5054 116.818 110.3838 115.5498 110.852 111.859 91.6626 95.1124 94.0744 90.3519 89.3854 90.7769 87.0695 89.4205 87.6682 89.8744 87.2336 86.8761 120.5706 120.3174 119.0922 120.6467 120.0446 119.3071 120.5834 119.9893 119.4255 119.7767 120.0455 120.1772 119.8431 120.037 120.1193 120.0561 120.4263 119.4806 115.5058 105.0665 110.6989 105.2277 112.3461 107.2352 109.411 112.2238 111.8688 111.3373 107.3296 106.9679 106.8009 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A68 A69 A70 A71 A72 A73 4 10 11 4 10 11 9 9 9 9 9 9 14 12 13 14 12 13 10 4 4 10 4 4 -1 -1 -1 -2 -2 -2 178.7321 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 185.737 185.4644 182.7934 180.6866 180.319 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 4 4 4 5 5 5 6 6 6 2 2 2 5 5 5 6 6 6 1 1 1 15 15 15 16 16 16 1 1 3 3 15 15 2 2 2 7 7 7 8 8 8 1 1 1 1 3 3 3 3 26 26 26 26 1 1 1 3 3 3 9 9 9 2 2 18 18 2 2 17 17 16 16 20 20 16 16 22 22 17 17 24 24 18 18 25 25 19 19 19 21 21 21 4 33 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 26 26 26 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 26 26 26 26 26 26 26 26 26 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 28 28 28 28 28 28 27 27 27 3 15 16 3 15 16 3 15 16 3 9 26 3 9 26 3 9 26 4 7 8 4 7 8 4 7 8 17 18 17 18 17 18 1 9 26 1 9 26 1 9 26 10 11 12 13 10 11 12 13 10 11 12 13 27 33 34 27 33 34 27 33 34 19 20 19 20 21 22 21 22 23 24 23 24 23 25 23 25 21 28 21 28 19 28 19 28 29 30 31 29 30 31 32 32 32 -11.3833 102.5288 -132.4298 -127.8268 -13.9147 111.1268 104.9855 -141.1025 -16.061 11.3774 129.9928 -100.7422 130.7958 -110.5888 18.6762 -101.6211 16.9943 146.2594 11.3768 129.7453 -104.2292 -102.5764 15.7921 141.8176 132.5382 -109.0933 16.9322 142.982 -38.6491 37.8612 -143.7698 -89.4952 88.8737 -11.3777 -131.1102 100.3037 -131.3198 108.9478 -19.6384 100.8202 -18.9123 -147.4984 169.4715 -100.997 -11.2151 78.684 -87.1759 2.3556 92.1375 -177.9633 40.9124 130.4439 -139.7742 -49.875 -51.565 63.8905 179.341 -149.1316 -33.6761 81.7744 80.3206 -164.2239 -48.7734 178.8904 -0.6376 0.5017 -179.0263 -178.8533 0.6549 -0.4604 179.0478 -0.2641 -179.9725 179.2673 -0.4411 0.1822 179.9142 -179.3288 0.4032 -0.0211 177.7564 179.6869 -2.5356 0.0616 -177.7369 -179.6702 2.5313 23.5312 144.2423 -96.3404 -158.6786 -37.9675 81.4498 -72.4234 172.2129 55.8594 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.00534 0.00030 0.00280 0.00307 0.00413 0.00567 0.01363 0.01577 0.01697 0.01786 0.01941 0.02076 0.02291 0.02404 0.02674 0.02849 0.02910 0.03614 0.03963 0.04131 0.04244 0.04805 0.04865 0.05016 0.05179 0.05777 0.05908 0.06455 0.07135 0.07390 0.09401 0.09778 0.09914 0.10119 0.10309 0.10844 0.11824 0.11983 0.12250 0.12713 0.13005 0.13712 0.14254 0.15210 0.15655 0.17623 0.17731 0.18639 0.18918 0.19524 0.19858 0.20106 0.20464 0.20770 0.21306 0.22125 0.22335 0.23359 0.24049 0.24066 0.24232 0.24903 0.25816 0.25928 0.26503 0.27786 0.28409 0.29144 0.31080 0.32167 0.32657 0.33492 0.34464 0.34769 0.34825 0.35313 0.36274 0.36330 0.36499 0.36592 0.36697 0.36813 0.36858 0.37507 0.40830 0.41481 0.42951 0.43960 0.44768 0.46580 0.47926 0.48654 0.48762 0.52738 0.54357 0.55878 D49 D48 D47 D45 D44 1 -0.29295 -0.29262 -0.28570 -0.28508 -0.28474 D50 D43 D53 D52 D46 Angle between quadratic step and forces= 85.56 degrees. 1 2 0.00015407 0.00000003 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 A69 A70 A71 A72 A73 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 2.92135 2.92112 2.05220 2.04577 2.92129 3.42394 2.84321 2.92279 2.05486 2.04561 3.58599 2.91844 3.02195 3.01145 3.01413 3.04462 2.99566 2.62335 2.62609 2.61550 2.04496 2.61222 2.04486 2.61868 2.04186 2.62219 2.04288 2.84524 2.64333 2.05823 2.05883 1.80694 2.52858 2.53140 2.53837 1.55963 2.04233 1.93853 1.98424 2.00252 1.91682 1.56259 1.95943 2.05214 1.95865 2.04982 1.87082 1.55909 2.04434 1.92786 2.01326 1.99214 1.90817 1.56216 2.03886 1.92656 2.01672 1.93473 1.95231 1.59981 1.66002 1.64191 1.57694 1.56007 1.58436 1.51965 1.56068 1.53010 1.56860 1.52251 1.51627 2.10435 2.09994 2.07855 2.10568 2.09517 2.08230 2.10458 2.09421 2.08437 2.09050 2.09519 2.09749 2.09166 2.09504 2.09648 2.09537 2.10184 2.08533 2.01596 1.83376 1.93206 1.83657 1.96081 1.87161 1.90958 1.95868 1.95248 1.94320 1.87325 1.86694 1.86403 3.11946 3.24172 3.23696 3.19035 3.15358 3.14716 -0.19868 1.78946 -2.31134 -2.23100 -0.24286 1.93953 1.83234 -2.46270 -0.28032 0.19857 2.26880 -1.75828 2.28282 -1.93014 0.32596 -1.77362 0.29661 2.55271 0.19856 2.26448 -1.81914 -1.79030 0.27562 2.47518 2.31323 -1.90404 0.29552 2.49551 -0.67455 0.66080 -2.50926 -1.56199 1.55114 -0.19858 -2.28830 1.75063 -2.29196 1.90150 -0.34275 1.75964 -0.33008 -2.57433 2.95784 -1.76273 -0.19574 1.37330 -1.52151 0.04111 1.60810 -3.10605 0.71406 2.27668 -2.43952 -0.87048 -0.89998 1.11510 3.13009 -2.60284 -0.58776 1.42723 1.40186 -2.86625 -0.85126 3.12223 -0.01113 0.00876 -3.12460 -3.12158 0.01143 -0.00804 3.12497 -0.00461 -3.14111 3.12880 -0.00770 0.00318 3.14009 -3.12988 0.00704 -0.00037 3.10243 3.13613 -0.04425 0.00107 -3.10209 -3.13584 0.04418 0.41070 2.51750 -1.68146 -2.76946 -0.66266 1.42157 -1.26403 3.00568 0.97493 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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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-0.00001 0.00011 0.00000 0.00012 0.00052 0.00053 0.00054 0.00040 0.00041 0.00042 -0.00011 -0.00011 -0.00013 2.92134 2.92113 2.05220 2.04577 2.92128 3.42395 2.84321 2.92279 2.05486 2.04561 3.58605 2.91843 3.02195 3.01145 3.01413 3.04462 2.99567 2.62336 2.62609 2.61550 2.04496 2.61223 2.04486 2.61868 2.04186 2.62219 2.04288 2.84525 2.64333 2.05823 2.05883 1.80694 2.52858 2.53139 2.53838 1.55964 2.04231 1.93856 1.98424 2.00252 1.91681 1.56260 1.95940 2.05217 1.95862 2.04984 1.87083 1.55910 2.04433 1.92787 2.01328 1.99211 1.90817 1.56215 2.03885 1.92658 2.01670 1.93478 1.95230 1.59982 1.66004 1.64192 1.57692 1.56007 1.58435 1.51964 1.56069 1.53009 1.56861 1.52251 1.51628 2.10435 2.09994 2.07855 2.10568 2.09517 2.08230 2.10458 2.09421 2.08437 2.09050 2.09519 2.09749 2.09166 2.09504 2.09648 2.09537 2.10182 2.08535 2.01594 1.83376 1.93206 1.83658 1.96080 1.87161 1.90958 1.95867 1.95249 1.94320 1.87326 1.86693 1.86403 3.11946 3.24174 3.23697 3.19036 3.15357 3.14715 -0.19866 1.78945 -2.31135 -2.23098 -0.24288 1.93951 1.83236 -2.46272 -0.28033 0.19855 2.26875 -1.75835 2.28278 -1.93021 0.32588 -1.77367 0.29652 2.55261 0.19854 2.26449 -1.81914 -1.79028 0.27567 2.47522 2.31325 -1.90399 0.29556 2.49550 -0.67455 0.66076 -2.50928 -1.56201 1.55113 -0.19856 -2.28826 1.75067 -2.29194 1.90155 -0.34272 1.75967 -0.33002 -2.57429 2.95768 -1.76289 -0.19589 1.37315 -1.52170 0.04092 1.60792 -3.10623 0.71390 2.27652 -2.43967 -0.87063 -0.89997 1.11512 3.13012 -2.60285 -0.58776 1.42725 1.40185 -2.86625 -0.85125 3.12224 -0.01111 0.00876 -3.12460 -3.12159 0.01141 -0.00803 3.12497 -0.00462 -3.14111 3.12879 -0.00769 0.00318 3.14008 -3.12988 0.00703 -0.00036 3.10233 3.13612 -0.04437 0.00107 -3.10199 -3.13583 0.04430 0.41121 2.51803 -1.68092 -2.76906 -0.66225 1.42199 -1.26413 3.00557 0.97481 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.001096 0.000154 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.024400e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 2 3 3 3 4 4 9 9 9 9 9 16 16 17 17 18 18 19 19 21 21 23 26 26 26 27 28 28 28 2 4 5 6 3 15 16 4 7 8 9 26 10 11 12 13 14 17 18 19 20 21 22 23 24 23 25 28 27 33 34 32 29 30 31 1.5459 1.5458 1.086 1.0826 1.5459 1.8119 1.5046 1.5467 1.0874 1.0825 1.8976 1.5444 1.5991 1.5936 1.595 1.6111 1.5852 1.3882 1.3897 1.3841 1.0821 1.3823 1.0821 1.3857 1.0805 1.3876 1.081 1.5056 1.3988 1.0892 1.0895 0.9562 1.3381 1.3396 1.3432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 1 1 1 3 3 15 2 2 2 4 4 7 1 1 1 3 3 9 4 4 4 4 10 10 10 11 11 12 12 13 2 2 17 16 16 19 16 16 21 17 17 23 18 18 23 19 19 21 4 4 4 27 27 33 26 23 23 23 29 29 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 26 26 26 26 26 26 27 28 28 28 28 28 28 4 5 6 5 6 6 3 15 16 15 16 16 4 7 8 7 8 8 3 9 26 9 26 26 10 11 12 13 11 13 14 12 14 13 14 14 17 18 18 19 20 20 21 22 22 23 24 24 23 25 25 21 28 28 27 33 34 33 34 34 32 29 30 31 30 31 31 89.3605 117.0169 111.0698 113.6885 114.7361 109.8258 89.5301 112.267 117.5792 112.2224 117.446 107.1902 89.3293 117.1318 110.4585 115.3512 114.141 109.3302 89.5054 116.818 110.3838 115.5498 110.852 111.859 91.6626 95.1124 94.0744 90.3519 89.3854 90.7769 87.0695 89.4205 87.6682 89.8744 87.2336 86.8761 120.5706 120.3174 119.0922 120.6467 120.0446 119.3071 120.5834 119.9893 119.4255 119.7767 120.0455 120.1772 119.8431 120.037 120.1193 120.0561 120.4263 119.4806 115.5058 105.0665 110.6989 105.2277 112.3461 107.2352 109.411 112.2238 111.8688 111.3373 107.3296 106.9679 106.8009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A68 A69 A70 A71 A72 4 10 11 4 10 9 9 9 9 9 14 12 13 14 12 10 4 4 10 4 -1 -1 -1 -2 -2 178.7321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 185.737 185.4644 182.7934 180.6866 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 4 4 4 5 5 5 6 6 6 2 2 2 5 5 5 6 6 6 1 1 1 15 15 15 16 16 16 1 1 3 3 15 15 2 2 2 7 7 7 8 8 8 1 1 1 1 3 3 3 3 26 26 26 26 1 1 1 3 3 3 9 9 9 2 2 18 18 2 2 17 17 16 16 20 20 16 16 22 22 17 17 24 24 18 18 25 25 19 19 19 21 21 21 4 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 26 26 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 26 26 26 26 26 26 26 26 26 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 28 28 28 28 28 28 27 27 3 15 16 3 15 16 3 15 16 3 9 26 3 9 26 3 9 26 4 7 8 4 7 8 4 7 8 17 18 17 18 17 18 1 9 26 1 9 26 1 9 26 10 11 12 13 10 11 12 13 10 11 12 13 27 33 34 27 33 34 27 33 34 19 20 19 20 21 22 21 22 23 24 23 24 23 25 23 25 21 28 21 28 19 28 19 28 29 30 31 29 30 31 32 32 -11.3833 102.5288 -132.4298 -127.8268 -13.9147 111.1268 104.9855 -141.1025 -16.061 11.3774 129.9928 -100.7422 130.7958 -110.5888 18.6762 -101.6211 16.9943 146.2594 11.3768 129.7453 -104.2292 -102.5764 15.7921 141.8176 132.5382 -109.0933 16.9322 142.982 -38.6491 37.8612 -143.7698 -89.4952 88.8737 -11.3777 -131.1102 100.3037 -131.3198 108.9478 -19.6384 100.8202 -18.9123 -147.4984 169.4715 -100.997 -11.2151 78.684 -87.1759 2.3556 92.1375 -177.9633 40.9124 130.4439 -139.7742 -49.875 -51.565 63.8905 179.341 -149.1316 -33.6761 81.7744 80.3206 -164.2239 -48.7734 178.8904 -0.6376 0.5017 -179.0263 -178.8533 0.6549 -0.4604 179.0478 -0.2641 -179.9725 179.2673 -0.4411 0.1822 179.9142 -179.3288 0.4032 -0.0211 177.7564 179.6869 -2.5356 0.0616 -177.7369 -179.6702 2.5313 23.5312 144.2423 -96.3404 -158.6786 -37.9675 81.4498 -72.4234 172.2129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2TZVPP (5D, 7F) 34 34 34 1.00e+00 60 F 0.000000 1.545911 0.000000 2.177242 1.545878 0.000000 1.545789 2.173928 1.546673 0.000000 1.085977 2.257080 3.044141 2.217586 0.000000 1.082574 2.182915 2.813070 2.227530 1.774481 0.000000 3.058818 2.259496 1.087387 2.239377 3.734495 3.836887 0.000000 2.800556 2.175160 1.082489 2.221140 3.816585 3.080220 1.770155 0.000000 2.938916 3.782743 2.919738 1.897623 3.618981 2.966552 3.605849 2.931044 0.000000 3.971312 4.556249 3.331715 2.516809 4.523546 4.318282 3.551162 3.464373 1.599145 0.000000 3.570596 3.833985 2.714178 2.584463 4.516061 3.512583 3.347875 2.158849 1.593591 2.245468 0.000000 2.731973 3.748187 3.437416 2.564201 3.448492 2.172384 4.403716 3.288060 1.595007 3.190093 2.243249 0.000000 3.226785 4.487364 3.957896 2.496860 3.434261 3.308617 4.577657 4.282399 1.611141 2.285368 3.201077 2.264632 0.000000 4.407069 5.296457 4.400879 3.481622 5.034841 4.202010 5.036110 4.185090 1.585236 2.193407 2.201576 2.193844 2.197814 0.000000 2.792030 1.811869 2.791280 3.351464 2.833403 3.652624 2.839481 3.650438 5.213042 5.662795 5.422187 5.386842 5.627389 6.791202 0.000000 2.609069 1.504564 2.607202 3.449759 3.336036 2.671233 3.323581 2.659487 4.689890 5.663123 4.396512 4.258156 5.562855 6.032904 2.675431 0.000000 3.805923 2.513057 3.044044 4.275498 4.625061 3.868685 3.512464 2.743651 5.346537 6.152605 4.647597 5.048861 6.476238 6.584466 3.453892 1.388219 0.000000 3.047278 2.511130 3.807135 4.278790 3.534515 2.754992 4.617777 3.860409 5.366394 6.563243 5.255266 4.561062 6.020753 6.599420 3.445234 1.389669 2.394643 0.000000 4.954491 3.788687 4.394492 5.558960 5.737431 4.814561 4.874917 3.962792 6.462567 7.373019 5.654583 5.947346 7.615430 7.563850 4.622799 2.408652 1.384063 2.769535 0.000000 4.104720 2.719032 2.743583 4.196717 4.963426 4.349363 2.927853 2.383080 5.260780 5.804162 4.414522 5.271449 6.500085 6.498335 3.527856 2.145338 1.082148 3.378839 2.133766 0.000000 4.394952 3.785540 4.953933 5.559930 4.896187 3.970826 5.723869 4.805336 6.477904 7.718857 6.164459 5.536924 7.229474 7.576045 4.614272 2.407649 2.768076 1.382329 2.402469 3.850148 0.000000 2.747714 2.714251 4.105474 4.200978 2.954248 2.393680 4.961113 4.340918 5.295220 6.557126 5.497624 4.404684 5.662467 6.523974 3.511429 2.146012 3.378192 1.082092 3.851564 4.277624 2.133427 0.000000 5.191647 4.284297 5.191040 6.100321 5.847938 4.854751 5.829114 4.845963 6.960507 8.076171 6.338115 6.159883 7.946652 8.014181 5.103570 2.779904 2.396020 2.396936 1.385744 3.372997 1.387604 3.374726 0.000000 5.887034 4.652221 5.034131 6.322284 6.711011 5.781747 5.372145 4.491757 7.141142 7.932777 6.152200 6.725750 8.405291 8.168647 5.404443 3.386214 2.140251 3.850034 1.080507 2.454787 3.382789 4.932048 2.143152 0.000000 5.036058 4.649152 5.888078 6.325470 5.397462 4.499819 6.700447 5.774210 7.167435 8.499856 6.971092 6.071552 7.776675 8.190251 5.392835 3.386136 3.849112 2.139048 3.382610 4.931166 1.081045 2.455097 2.144662 4.276675 0.000000 2.537235 3.096725 2.545148 1.544372 2.589876 3.444506 2.634548 3.451159 2.858032 2.737182 3.789698 3.841228 2.799397 4.276511 3.492232 4.572254 5.406515 5.403041 6.754923 5.207534 6.750398 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4.314932 2.809285 3.729003 2.953481 2.220321 3.765544 4.272224 3.001488 4.157412 4.313382 5.340858 5.993341 6.292491 7.356876 5.626727 7.601705 6.181032 8.065814 7.995959 8.395440 1.089485 2.074226 9.549216 10.108396 10.284304 9.956716 2.312784 1.753982 0.000000 0.4221530 0.1030019 0.0915769 1 -2196.37940774 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 7.75D-14 1.00D-09 XBig12= 8.59D+01 4.33D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 7.75D-14 1.00D-09 XBig12= 8.45D+00 2.94D-01. 102 vectors produced by pass 2 Test12= 7.75D-14 1.00D-09 XBig12= 2.45D-01 6.88D-02. 102 vectors produced by pass 3 Test12= 7.75D-14 1.00D-09 XBig12= 3.88D-03 7.77D-03. 102 vectors produced by pass 4 Test12= 7.75D-14 1.00D-09 XBig12= 5.23D-05 6.15D-04. 102 vectors produced by pass 5 Test12= 7.75D-14 1.00D-09 XBig12= 5.78D-07 5.32D-05. 102 vectors produced by pass 6 Test12= 7.75D-14 1.00D-09 XBig12= 4.11D-09 4.21D-06. 63 vectors produced by pass 7 Test12= 7.75D-14 1.00D-09 XBig12= 2.88D-11 4.32D-07. 5 vectors produced by pass 8 Test12= 7.75D-14 1.00D-09 XBig12= 1.81D-13 3.14D-08. 3 vectors produced by pass 9 Test12= 7.75D-14 1.00D-09 XBig12= 5.95D-15 6.47D-09. 1 vectors produced by pass 10 Test12= 7.75D-14 1.00D-09 XBig12= 3.14D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 786 with 105 vectors. Isotropic polarizability for W= 0.000000 175.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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5.81317 5.82219 5.82603 5.90508 5.95809 6.00326 6.08034 6.18013 6.29494 6.41377 6.48153 6.53576 6.55789 6.57781 6.60535 6.63590 6.76236 6.79936 6.83865 6.86849 6.87217 6.87354 6.88284 6.88395 6.88615 6.89275 6.89616 6.90134 6.91148 6.91576 6.91688 6.91778 6.91922 6.92229 6.92345 6.92393 6.92669 6.92737 6.92840 6.93058 6.93426 6.93820 6.94105 6.94266 6.95260 6.95569 6.95643 6.96256 6.98497 7.01298 7.02973 7.04965 7.05704 7.06456 7.07074 7.07968 7.08213 7.14078 7.14524 7.16517 7.17353 7.19056 7.21529 7.21901 7.23931 7.24640 7.24917 7.33574 7.34176 7.44196 7.45207 7.49467 7.51509 7.59004 7.63127 7.68787 7.70223 7.88957 7.90811 8.22980 8.23370 8.32092 8.32248 8.32646 8.36045 8.36847 8.37102 8.38540 8.39213 8.39571 8.40889 8.42507 8.43579 8.45909 8.48259 8.49371 8.55174 8.55845 8.57801 8.58448 8.61335 8.65444 8.69294 8.71513 8.72889 8.73803 8.77311 8.81696 8.85028 8.85820 8.88692 8.96041 8.96529 8.96682 8.99016 9.00434 9.01917 9.02367 9.08054 9.09218 9.18537 9.23347 9.26069 9.28915 9.63961 9.66902 9.69624 10.89610 11.04444 11.50136 20.98773 22.69584 22.82105 22.93607 22.97292 23.25460 23.34468 23.37072 23.41239 23.42370 23.58431 23.78520 24.18620 25.90519 44.19900 56.98388 57.18914 57.30552 57.31156 57.32715 57.41430 57.49738 57.50953 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 C C C C H H H H S F F F F F Cl C C C C H C H C H H C O C F F F H H H -0.203904 0.219800 -0.226895 0.090544 0.103751 0.118540 0.102290 0.115728 0.966504 -0.218311 -0.213779 -0.214249 -0.240161 -0.212902 -0.124549 0.030989 -0.183533 -0.186119 -0.111922 0.124972 -0.120028 0.126870 -0.053347 0.130804 0.125801 -0.039504 -0.335720 0.558601 -0.180412 -0.180324 -0.176605 0.184543 0.100607 0.121921 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 9 10 11 12 13 14 15 16 17 18 19 21 23 26 27 28 29 30 31 C C C C S F F F F F Cl C C C C C C C O C F F F 0.018387 0.219800 -0.008877 0.090544 0.966504 -0.218311 -0.213779 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