Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O N N 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 H 1 1 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 4 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-1.686,.2506,.4071;-1.1525,2.2852,-.3962;2.1705,-1.0803,.185;.2918,1.0974,.9132;2.277,1.3194,-.5698;3.0161,.0266,-.2494;1.4736,1.877,.5979;1.3293,-1.5577,-.8966;2.9978,-2.1671,.673;-2.9917,.3317,-.176;-3.7126,-.9628,.1225;-.8604,1.2879,.2421;-3.0637,-2.1874,-.5047;3.0331,2.0583,-.8467;1.6317,1.2095,-1.4456;3.7236,.2365,.5578;3.6241,-.2629,-1.123;2.1,1.9113,1.4908;1.1731,2.9035,.3965;.5001,.1406,1.1696;1.9104,-1.931,-1.7537;.6702,-.7736,-1.2671;.6958,-2.3736,-.545;3.677,-2.5698,-.0926;2.3714,-2.9876,1.0246;3.6059,-1.8314,1.5138;-2.9115,.4832,-1.2555;-3.5357,1.1792,.2471;-3.8055,-1.0911,1.204;-4.73,-.8498,-.2589;-2.9919,-2.083,-1.5889;-2.0579,-2.3639,-.1215;-3.6505,-3.0829,-.2994; 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 functions 857 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 104 Dim 683 ENuc 885.0954693363 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR 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 SHARK and LIBINT hybrid scheme 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 1.175e-04 Time for diagonalization 0.168 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.085 sec Total time needed 0.256 sec 8 8 7 7 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 1 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-1.686,.2506,.4071;-1.1525,2.2852,-.3962;2.1705,-1.0803,.185;.2918,1.0974,.9132;2.277,1.3194,-.5698;3.0161,.0266,-.2494;1.4736,1.877,.5979;1.3293,-1.5577,-.8966;2.9978,-2.1671,.673;-2.9917,.3317,-.176;-3.7126,-.9628,.1225;-.8604,1.2879,.2421;-3.0637,-2.1874,-.5047;3.0331,2.0583,-.8467;1.6317,1.2095,-1.4456;3.7236,.2365,.5578;3.6241,-.2629,-1.123;2.1,1.9113,1.4908;1.1731,2.9035,.3965;.5001,.1406,1.1696;1.9104,-1.931,-1.7537;.6702,-.7736,-1.2671;.6958,-2.3736,-.545;3.677,-2.5698,-.0926;2.3714,-2.9876,1.0246;3.6059,-1.8314,1.5138;-2.9115,.4832,-1.2555;-3.5357,1.1792,.2471;-3.8055,-1.0911,1.204;-4.73,-.8498,-.2589;-2.9919,-2.083,-1.5889;-2.0579,-2.3639,-.1215;-3.6505,-3.0829,-.2994; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-1.686,.2506,.4071;-1.1525,2.2852,-.3962;2.1705,-1.0803,.185;.2918,1.0974,.9132;2.277,1.3194,-.5698;3.0161,.0266,-.2494;1.4736,1.877,.5979;1.3293,-1.5577,-.8966;2.9978,-2.1671,.673;-2.9917,.3317,-.176;-3.7126,-.9628,.1225;-.8604,1.2879,.2421;-3.0637,-2.1874,-.5047;3.0331,2.0583,-.8467;1.6317,1.2095,-1.4456;3.7236,.2365,.5578;3.6241,-.2629,-1.123;2.1,1.9113,1.4908;1.1731,2.9035,.3965;.5001,.1406,1.1696;1.9104,-1.931,-1.7537;.6702,-.7736,-1.2671;.6958,-2.3736,-.545;3.677,-2.5698,-.0926;2.3714,-2.9876,1.0246;3.6059,-1.8314,1.5138;-2.9115,.4832,-1.2555;-3.5357,1.1792,.2471;-3.8055,-1.0911,1.204;-4.73,-.8498,-.2589;-2.9919,-2.083,-1.5889;-2.0579,-2.3639,-.1215;-3.6505,-3.0829,-.2994; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 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! ( 0.0s) GEPOL surface points 1990 GEPOL Volume 1423.4206 GEPOL Surface-area 884.2643 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -615.05818078 885.09546934 -1500.15365011 -2591.95641590 1091.80276578 -0.02326543 -1227.27475887 612.21657809 2.00464150 52.000282867058 52.000282867058 104.000565734115 -59.911754009304 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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123.7325 124.1979 124.3658 124.8303 125.3806 125.8169 126.1809 126.4452 126.6555 127.8265 128.0461 128.3778 128.6523 129.0926 129.3912 129.7714 130.1797 130.7490 131.1137 131.4608 131.6446 132.1145 132.7795 132.9595 133.1356 133.3889 133.7452 133.8364 134.3852 134.6107 134.9841 135.3256 135.6553 135.8110 136.2277 136.6429 136.8200 137.1141 137.3637 137.9499 138.4945 139.0825 139.1714 139.4199 139.5883 140.0616 140.7361 141.0635 141.3359 141.4227 141.9045 142.1083 142.6465 143.0628 143.2086 143.9910 144.4866 144.7216 145.1424 145.3625 145.4610 145.9041 146.1883 146.3858 146.7952 147.0143 147.1920 147.9041 148.2510 148.4123 148.5387 148.8568 149.0776 149.4033 149.6704 149.7711 149.9597 150.2651 150.5801 151.0295 151.2955 151.3635 151.7851 151.8957 152.3235 152.5697 152.7054 153.1158 153.3653 153.5721 154.0037 154.5486 154.7101 154.9560 155.2633 155.8449 156.0032 156.1884 156.5168 156.8221 157.1113 157.4696 157.9061 158.0817 158.3038 158.5150 158.7066 158.8799 158.8883 159.6423 160.4511 160.6534 161.3325 161.6172 161.7895 162.4949 163.3807 164.9537 166.0824 167.4764 168.5670 169.0213 169.9911 171.0514 173.2381 174.1071 176.3518 177.2113 178.3870 181.3117 182.4039 186.4913 187.1626 188.4690 192.9814 193.9059 195.5769 199.4695 206.3197 206.7371 638.0059 639.6813 640.4128 640.9316 642.5481 646.4926 646.6642 647.3830 648.6890 897.1006 899.4640 1197.7912 1209.5730 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 O O N N 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 H -0.330342 -0.567645 -0.244054 -0.250195 -0.132632 -0.083222 -0.041318 -0.214549 -0.198210 0.019621 -0.096358 0.517456 -0.257605 0.085911 0.080378 0.091827 0.083478 0.101211 0.096145 0.176054 0.094415 0.094839 0.110583 0.078883 0.100240 0.100528 0.097852 0.107114 0.064095 0.067149 0.080793 0.073427 0.094132 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 O O N N 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 H 8.3303 8.5676 7.2441 7.2502 6.1326 6.0832 6.0413 6.2145 6.1982 5.9804 6.0964 5.4825 6.2576 0.9141 0.9196 0.9082 0.9165 0.8988 0.9039 0.8239 0.9056 0.9052 0.8894 0.9211 0.8998 0.8995 0.9021 0.8929 0.9359 0.9329 0.9192 0.9266 0.9059 8.0000 8.0000 7.0000 7.0000 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 1.0000 1.0000 1.0000 -0.3303 -0.5676 -0.2441 -0.2502 -0.1326 -0.0832 -0.0413 -0.2145 -0.1982 0.0196 -0.0964 0.5175 -0.2576 0.0859 0.0804 0.0918 0.0835 0.1012 0.0961 0.1761 0.0944 0.0948 0.1106 0.0789 0.1002 0.1005 0.0979 0.1071 0.0641 0.0671 0.0808 0.0734 0.0941 2.0619 1.9336 2.8653 3.1354 3.8521 3.8883 3.8846 3.9169 3.9227 3.8433 3.9399 4.3014 3.9190 1.0176 1.0109 1.0009 1.0137 1.0040 1.0260 1.0572 1.0094 0.9973 0.9907 1.0027 0.9964 0.9977 1.0003 1.0023 1.0138 1.0117 1.0015 1.0090 1.0059 2.0619 1.9336 2.8653 3.1354 3.8521 3.8883 3.8846 3.9169 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