Orca 4.2.1 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 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 S O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 1 2 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-1.6253,.5645,1.2162;-2.1122,.3383,-2.5128;-1.8508,-.1772,-.2929;2.2022,-1.9712,-.5368;.8009,-1.4887,-.9057;2.6346,-1.6679,.8985;-.3008,-2.1031,-.0539;2.5127,-.2049,1.3171;-1.697,-1.6184,-.416;3.3174,.7663,.4625;3.2013,2.202,.9516;-1.9791,.6937,-1.3437;-1.9393,2.0539,-.8314;-1.7499,2.1124,.496;2.9161,-1.5266,-1.2353;2.2644,-3.0518,-.6978;.6113,-1.7255,-1.9567;.7634,-.3971,-.8346;3.6739,-1.9884,1.0198;2.0552,-2.2808,1.595;-.1159,-1.9193,1.0086;-.2983,-3.19,-.1724;2.838,-.1131,2.3583;1.4601,.099,1.3111;-2.4451,-2.1099,.2082;-1.934,-1.8639,-1.4504;4.3688,.4621,.4594;2.9846,.7163,-.5781;3.5575,2.3025,1.9785;3.7835,2.8862,.3331;2.164,2.5424,.9303;-2.044,2.9152,-1.4728;-1.6806,2.9937,1.1161; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions 897 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 116 Dim 711 ENuc 1057.2864819087 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package LIBINT DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 4.827e-05 Time for diagonalization 0.165 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.103 sec Total time needed 0.271 sec 16 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-1.6253,.5645,1.2162;-2.1122,.3383,-2.5128;-1.8508,-.1772,-.2929;2.2022,-1.9712,-.5368;.8009,-1.4887,-.9057;2.6346,-1.6679,.8985;-.3008,-2.1031,-.0539;2.5127,-.2049,1.3171;-1.697,-1.6184,-.416;3.3174,.7663,.4625;3.2013,2.202,.9516;-1.9791,.6937,-1.3437;-1.9393,2.0539,-.8314;-1.7499,2.1124,.496;2.9161,-1.5266,-1.2353;2.2644,-3.0518,-.6978;.6113,-1.7255,-1.9567;.7634,-.3971,-.8346;3.6739,-1.9884,1.0198;2.0552,-2.2808,1.595;-.1159,-1.9193,1.0086;-.2983,-3.19,-.1724;2.838,-.1131,2.3583;1.4601,.099,1.3111;-2.4451,-2.1099,.2082;-1.934,-1.8639,-1.4504;4.3688,.4621,.4594;2.9846,.7163,-.5781;3.5575,2.3025,1.9785;3.7835,2.8862,.3331;2.164,2.5424,.9303;-2.044,2.9152,-1.4728;-1.6806,2.9937,1.1161; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "WATER" 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-1.6253,.5645,1.2162;-2.1122,.3383,-2.5128;-1.8508,-.1772,-.2929;2.2022,-1.9712,-.5368;.8009,-1.4887,-.9057;2.6346,-1.6679,.8985;-.3008,-2.1031,-.0539;2.5127,-.2049,1.3171;-1.697,-1.6184,-.416;3.3174,.7663,.4625;3.2013,2.202,.9516;-1.9791,.6937,-1.3437;-1.9393,2.0539,-.8314;-1.7499,2.1124,.496;2.9161,-1.5266,-1.2353;2.2644,-3.0518,-.6978;.6113,-1.7255,-1.9567;.7634,-.3971,-.8346;3.6739,-1.9884,1.0198;2.0552,-2.2808,1.595;-.1159,-1.9193,1.0086;-.2983,-3.19,-.1724;2.838,-.1131,2.3583;1.4601,.099,1.3111;-2.4451,-2.1099,.2082;-1.934,-1.8639,-1.4504;4.3688,.4621,.4594;2.9846,.7163,-.5781;3.5575,2.3025,1.9785;3.7835,2.8862,.3331;2.164,2.5424,.9303;-2.044,2.9152,-1.4728;-1.6806,2.9937,1.1161; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM S O N C H 2.4900 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.4s) GEPOL surface points 1351 GEPOL Volume 1751.2983 GEPOL Surface-area 885.2264 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -958.85483328 1057.28648191 -2016.14131519 -3408.92503107 1392.78371588 -0.02607485 -1914.37540077 955.52056749 2.00348948 57.999974839833 57.999974839833 115.999949679666 -75.351652498496 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 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78.9909 79.4701 79.7790 80.1673 80.3202 80.5551 80.7645 81.1358 81.2013 81.4543 81.7644 82.0530 82.0744 82.1651 82.5766 82.6238 82.8886 83.3332 83.6739 83.9893 84.2765 84.4950 85.0032 85.1702 85.2158 85.3977 85.7082 85.8697 86.2931 86.3879 86.6739 86.8161 87.0580 87.1496 87.3155 87.3638 87.5793 87.7247 87.8820 87.9924 88.2832 88.5919 88.6870 88.9022 89.1172 89.2691 89.6099 89.6809 89.8858 89.9282 90.0877 90.2781 90.5508 90.7239 90.7941 90.9526 91.0870 91.3811 91.4864 91.9338 92.1359 92.2391 92.4444 92.5169 93.0487 93.1183 93.2887 93.7248 93.8198 93.9975 94.3790 94.5131 94.7033 94.9647 95.0655 95.3536 95.6161 96.0755 96.4160 96.7558 97.2139 97.3170 97.4720 97.6143 97.8663 98.1902 98.2840 99.0476 99.1755 99.4377 99.8633 99.9562 100.2532 100.6017 100.8891 101.3374 101.5745 101.6973 102.2290 102.4327 102.5816 102.8319 103.0513 103.3341 103.5147 103.9303 104.1271 104.2431 104.4065 104.6896 104.8267 104.9100 105.2162 105.3709 105.8643 105.9629 106.5140 106.8285 107.1979 107.4918 107.6608 107.9332 108.3358 108.3713 108.5614 108.7001 108.9635 109.2005 109.5073 109.7482 109.7964 110.1185 110.3612 110.4341 110.5846 110.9241 111.0610 111.5615 111.6201 111.9549 112.2519 112.3693 112.5548 113.1571 113.2211 113.5836 113.7450 113.8026 114.1124 114.2172 114.4330 114.5506 114.7727 114.9087 115.0202 115.1380 115.5481 115.5925 116.0212 116.3084 116.5006 116.6294 116.9781 117.2590 117.7377 117.9124 117.9659 118.2981 118.8206 118.8673 119.1432 119.6060 119.8393 119.8904 120.1148 120.3678 120.9220 120.9554 121.1089 121.3277 121.5558 121.7304 121.9464 122.1386 122.2869 122.8647 122.9985 123.3323 123.4311 123.6697 123.9780 124.2559 124.7175 124.9638 125.4580 126.0555 126.3014 127.0347 127.2325 127.6047 127.9250 128.3470 128.6766 129.2540 129.4924 129.8912 130.0405 130.2651 130.4849 130.8459 131.1865 131.2671 131.5788 131.8796 132.1591 132.9330 133.1948 133.7646 133.9069 134.5223 134.8485 135.1846 135.4135 135.8805 135.9273 136.3245 136.4825 136.6046 137.3042 137.5114 137.6337 137.8114 138.3678 138.4483 138.5807 138.8647 139.1420 139.2278 139.7066 139.8857 140.6201 141.1025 141.4760 141.7275 142.1851 142.5110 142.6629 143.0277 143.2343 144.2124 144.4955 145.1967 145.6778 146.2418 146.5802 146.8389 147.1656 147.5012 148.4482 148.5529 148.9926 149.3327 149.4549 149.6940 149.7707 150.2787 150.4887 151.4019 152.0005 152.6902 152.7634 153.1111 153.2430 153.6113 153.7484 153.7588 153.8616 154.1624 154.6980 154.9152 155.1399 155.4063 155.8261 156.0331 156.4002 156.6786 157.1078 157.4699 157.6987 158.2288 158.2778 158.5469 159.0409 159.4420 160.0760 160.1347 160.3280 161.0005 161.2686 161.5658 162.2952 162.6780 165.3806 167.4881 170.6445 176.7504 176.8777 182.2301 186.7252 187.6803 188.5943 188.8787 191.6544 193.5503 195.4492 197.7214 207.0985 245.7946 260.2743 260.5597 553.2821 618.1871 637.0984 637.6276 638.6716 640.3084 641.7808 643.0839 643.5447 643.9885 644.8389 646.4077 895.7933 1199.3578 0.0000000 0 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 S O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.116251 -0.587529 -0.069324 -0.174470 -0.095433 -0.155599 -0.145863 -0.099352 -0.090020 -0.096417 -0.276764 0.325877 -0.265947 -0.056237 0.082191 0.079499 0.086908 0.053834 0.077263 0.078136 0.077043 0.087064 0.079035 0.025800 0.133717 0.103010 0.062611 0.057425 0.079125 0.092285 0.073881 0.162491 0.179512 0 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 S O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 15.8837 8.5875 7.0693 6.1745 6.0954 6.1556 6.1459 6.0994 6.0900 6.0964 6.2768 5.6741 6.2659 6.0562 0.9178 0.9205 0.9131 0.9462 0.9227 0.9219 0.9230 0.9129 0.9210 0.9742 0.8663 0.8970 0.9374 0.9426 0.9209 0.9077 0.9261 0.8375 0.8205 16.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.9226 1.0168 1.0092 0.8902 1.0016 1.0076 0.9361 1.0083 1.0133 0.9241 1.0278 0.9939 0.9305 1.0041 1.0017 1.0014 0.9952 0.9362 1.0014 1.0008 0.9973 1.0008 0.9951 1.1207 1.7210 0.9678 0.9371 0 2 0 13 1 11 2 8 2 11 3 4 3 5 3 14 3 15 4 6 4 16 4 17 5 7 5 18 5 19 6 8 6 20 6 21 7 9 7 22 7 23 8 24 8 25 9 10 9 26 9 27 10 28 10 29 10 30 11 12 12 13 12 31 13 32 -0.015193223 -958.870026501468 23.60391 -23.09335 0.51056 -5.02138 5.13048 0.10910 3.67941 -1.46679 2.21262 2.27338 5.77846