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:-1.7933,.469,1.2565;-1.5701,.4865,-2.5032;-1.8078,-.1645,-.3164;2.1626,-2.076,-.3952;.7947,-1.6366,-.909;2.5007,-1.5949,1.018;-.3736,-2.1778,-.0961;2.295,-.1014,1.2592;-1.7225,-1.6047,-.5075;3.0886,.8119,.3335;2.8129,2.2836,.6029;-1.6289,.7675,-1.308;-1.5308,2.0846,-.7009;-1.594,2.0533,.6395;2.9237,-1.7188,-1.094;2.2294,-3.168,-.42;.682,-1.9559,-1.9486;.7616,-.5436,-.9296;3.5421,-1.8546,1.2314;1.905,-2.1494,1.7487;-.219,-1.996,.9717;-.4312,-3.2638,-.2079;2.5655,.1244,2.2955;1.2305,.1453,1.178;-2.5278,-2.0813,.0533;-1.9212,-1.7914,-1.5622;4.1576,.6074,.4482;2.8498,.5926,-.711;3.0708,2.5573,1.6278;3.3851,2.9299,-.064;1.755,2.5168,.4581;-1.4079,2.9821,-1.2874;-1.5465,2.8871,1.3243; 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 1071.9207623000 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 4.483e-05 Time for diagonalization 0.164 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 0.270 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:-1.7933,.469,1.2565;-1.5701,.4865,-2.5032;-1.8078,-.1645,-.3164;2.1626,-2.076,-.3952;.7947,-1.6366,-.909;2.5007,-1.5949,1.018;-.3736,-2.1778,-.0961;2.295,-.1014,1.2592;-1.7225,-1.6047,-.5075;3.0886,.8119,.3335;2.8129,2.2836,.6029;-1.6289,.7675,-1.308;-1.5308,2.0846,-.7009;-1.594,2.0533,.6395;2.9237,-1.7188,-1.094;2.2294,-3.168,-.42;.682,-1.9559,-1.9486;.7616,-.5436,-.9296;3.5421,-1.8546,1.2314;1.905,-2.1494,1.7487;-.219,-1.996,.9717;-.4312,-3.2638,-.2079;2.5655,.1244,2.2955;1.2305,.1453,1.178;-2.5278,-2.0813,.0533;-1.9212,-1.7914,-1.5622;4.1576,.6074,.4482;2.8498,.5926,-.711;3.0708,2.5573,1.6278;3.3851,2.9299,-.064;1.755,2.5168,.4581;-1.4079,2.9821,-1.2874;-1.5465,2.8871,1.3243; 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:-1.7933,.469,1.2565;-1.5701,.4865,-2.5032;-1.8078,-.1645,-.3164;2.1626,-2.076,-.3952;.7947,-1.6366,-.909;2.5007,-1.5949,1.018;-.3736,-2.1778,-.0961;2.295,-.1014,1.2592;-1.7225,-1.6047,-.5075;3.0886,.8119,.3335;2.8129,2.2836,.6029;-1.6289,.7675,-1.308;-1.5308,2.0846,-.7009;-1.594,2.0533,.6395;2.9237,-1.7188,-1.094;2.2294,-3.168,-.42;.682,-1.9559,-1.9486;.7616,-.5436,-.9296;3.5421,-1.8546,1.2314;1.905,-2.1494,1.7487;-.219,-1.996,.9717;-.4312,-3.2638,-.2079;2.5655,.1244,2.2955;1.2305,.1453,1.178;-2.5278,-2.0813,.0533;-1.9212,-1.7914,-1.5622;4.1576,.6074,.4482;2.8498,.5926,-.711;3.0708,2.5573,1.6278;3.3851,2.9299,-.064;1.755,2.5168,.4581;-1.4079,2.9821,-1.2874;-1.5465,2.8871,1.3243; 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 1257 GEPOL Volume 1753.3328 GEPOL Surface-area 868.5175 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.6s -958.85447090 1071.92076230 -2030.77523320 -3438.31758693 1407.54235372 -0.02586878 -1914.37533251 955.52086161 2.00348879 57.999739050732 57.999739050732 115.999478101464 -75.352118303143 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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107.9823 108.2639 108.3793 108.5533 108.6721 109.0900 109.4505 109.5648 109.7384 109.8559 110.1152 110.3563 110.4043 110.6026 110.8077 111.3378 111.4570 112.0192 112.1541 112.2587 112.4101 112.6501 113.0999 113.4959 113.6300 113.7384 113.8925 114.2051 114.4035 114.6365 114.7487 114.8948 115.0414 115.2102 115.3944 115.5961 115.7886 116.0599 116.2341 116.4271 116.7848 117.0275 117.3178 117.8419 117.9589 118.1552 118.4963 118.7678 119.0016 119.3413 119.8212 119.9370 120.0585 120.2186 120.7607 120.9751 121.0224 121.1929 121.3996 121.6002 121.9767 122.0946 122.2403 122.4858 122.8670 123.2596 123.4460 123.4579 124.0840 124.1010 124.5262 124.8150 125.1858 125.3397 125.9819 126.2846 126.8331 127.3467 127.7098 128.0310 128.0689 128.6235 129.3514 129.5827 129.7741 130.2062 130.4342 130.5034 130.8851 131.2707 131.6149 131.6526 132.0153 132.2824 133.1222 133.2933 133.7330 133.8561 134.7717 134.9697 135.1691 135.6473 135.8553 136.0476 136.2187 136.6258 136.9818 137.3430 137.4326 137.6868 137.9094 138.5115 138.6385 138.8193 139.0012 139.1295 139.2791 139.7051 140.0677 140.5658 141.2469 141.4362 141.6469 142.1804 142.5200 142.8428 143.1839 143.2958 144.3338 144.6094 145.0997 145.8148 146.3307 146.4834 146.9208 146.9830 147.6564 148.1075 148.6744 149.1990 149.2801 149.5533 149.6568 149.9151 150.3165 150.5420 151.3798 152.0622 152.5711 152.6560 153.0119 153.3460 153.5378 153.8213 153.8607 153.9871 154.0347 154.5824 155.0096 155.1379 155.4163 155.7968 156.3211 156.5968 156.7356 156.9134 157.3239 157.6059 158.0906 158.3348 158.8510 159.3337 159.4010 160.0523 160.1213 160.4990 161.1813 161.5617 161.9942 162.5081 162.9349 165.5851 167.3322 170.6970 176.7836 177.2789 182.3392 187.1436 187.5867 188.7882 188.9082 191.7153 193.4753 195.4564 197.6952 207.0869 245.5992 260.1509 260.5353 553.4141 619.3300 637.3136 638.0193 638.9742 640.2109 642.0376 643.1791 643.6608 643.9842 644.7686 646.4311 895.3158 1199.6853 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 0.115756 -0.583539 -0.065157 -0.168201 -0.090338 -0.162248 -0.148290 -0.081653 -0.079397 -0.102938 -0.273367 0.312700 -0.264354 -0.053364 0.080712 0.077171 0.087558 0.044406 0.076174 0.078185 0.077772 0.086810 0.081274 0.013645 0.131224 0.101309 0.064755 0.059951 0.080475 0.093522 0.068281 0.161251 0.179917 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 15.8842 8.5835 7.0652 6.1682 6.0903 6.1622 6.1483 6.0817 6.0794 6.1029 6.2734 5.6873 6.2644 6.0534 0.9193 0.9228 0.9124 0.9556 0.9238 0.9218 0.9222 0.9132 0.9187 0.9864 0.8688 0.8987 0.9352 0.9400 0.9195 0.9065 0.9317 0.8387 0.8201 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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