Orca 5.0.2 RELEASE 1 2 3 4 5 11s10p8d2f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p3d2f 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 I O O N C C C C C C C C H H H H H H H H H H H H 1 2 2 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 1 I ECP Def2-ECP 0 I 1 268.99556999999993 AuxInfo=1/0/N:8,6,5,11,12,7,10,9,1,4,3,2/CRV:4.2,5.2,8.3,11.1/rA:24nIOO1NCCCCC3CC2C2HHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s2s3s4;s2;s10;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s10;s10;/rC:2.8937,1.0859,.9625;-2.0699,.599,-.9423;-2.2324,-.3921,1.0793;-2.7037,-1.5206,-.8403;-4.7082,-2.6809,.054;-5.2262,-3.9216,.7748;-3.21,-2.7264,-.2158;-5.025,-5.2183,.0021;-2.3392,-.4465,-.1325;-1.5226,1.7565,-.3244;-.1455,1.5468,.1026;1.002,1.3776,.4261;-5.2393,-2.5601,-.8953;-4.9335,-1.7949,.654;-6.2919,-3.7846,.9726;-4.745,-4.0008,1.7541;-2.9635,-3.5548,-.8788;-2.6622,-2.8995,.7112;-3.9698,-5.4724,-.1084;-5.5046,-6.0552,.5113;-5.4545,-5.1534,-.9999;-2.8405,-1.4144,-1.8342;-1.5559,2.5348,-1.0869;-2.1365,2.0934,.5136; 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 729 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 108 Dim 559 ENuc 790.1352645705 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 1.150e-05 Time for diagonalization 0.105 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.050 sec Total time needed 0.157 sec 53 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 268.99556999999993 AuxInfo=1/0/N:8,6,5,11,12,7,10,9,1,4,3,2/CRV:4.2,5.2,8.3,11.1/rA:24nIOO1NCCCCC3CC2C2HHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s2s3s4;s2;s10;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s10;s10;/rC:2.8937,1.0859,.9625;-2.0699,.599,-.9423;-2.2324,-.3921,1.0793;-2.7037,-1.5206,-.8403;-4.7082,-2.6809,.054;-5.2262,-3.9216,.7748;-3.21,-2.7264,-.2158;-5.025,-5.2183,.0021;-2.3392,-.4465,-.1325;-1.5226,1.7565,-.3244;-.1455,1.5468,.1026;1.002,1.3776,.4261;-5.2393,-2.5601,-.8953;-4.9335,-1.7949,.654;-6.2919,-3.7846,.9726;-4.745,-4.0008,1.7541;-2.9635,-3.5548,-.8788;-2.6622,-2.8995,.7112;-3.9698,-5.4724,-.1084;-5.5046,-6.0552,.5113;-5.4545,-5.1534,-.9999;-2.8405,-1.4144,-1.8342;-1.5559,2.5348,-1.0869;-2.1365,2.0934,.5136; 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" 268.99556999999993 AuxInfo=1/0/N:8,6,5,11,12,7,10,9,1,4,3,2/CRV:4.2,5.2,8.3,11.1/rA:24nIOO1NCCCCC3CC2C2HHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s2s3s4;s2;s10;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s10;s10;/rC:2.8937,1.0859,.9625;-2.0699,.599,-.9423;-2.2324,-.3921,1.0793;-2.7037,-1.5206,-.8403;-4.7082,-2.6809,.054;-5.2262,-3.9216,.7748;-3.21,-2.7264,-.2158;-5.025,-5.2183,.0021;-2.3392,-.4465,-.1325;-1.5226,1.7565,-.3244;-.1455,1.5468,.1026;1.002,1.3776,.4261;-5.2393,-2.5601,-.8953;-4.9335,-1.7949,.654;-6.2919,-3.7846,.9726;-4.745,-4.0008,1.7541;-2.9635,-3.5548,-.8788;-2.6622,-2.8995,.7112;-3.9698,-5.4724,-.1084;-5.5046,-6.0552,.5113;-5.4545,-5.1534,-.9999;-2.8405,-1.4144,-1.8342;-1.5559,2.5348,-1.0869;-2.1365,2.0934,.5136; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM I O N C H 1.9800 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 1533 GEPOL Volume 1313.7645 GEPOL Surface-area 835.7051 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -815.08198179 790.13526457 -1605.21724636 -2790.22951358 1185.01226721 -0.03044505 -1443.67747418 628.59549238 2.29667169 53.999967699461 53.999967699461 107.999935398921 -65.065815904842 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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86.6867 86.8012 86.8857 87.2372 87.4513 87.7530 87.9088 88.3510 88.6329 88.8588 89.2648 89.3845 89.7687 90.0275 90.2278 90.4674 90.6308 90.7861 91.0407 91.2629 91.3234 91.9895 92.3469 92.9022 93.0162 93.2880 93.6843 94.2928 94.4373 94.6554 94.8435 95.3592 95.5739 96.3080 96.7695 97.0272 97.5500 97.6691 98.1752 98.3899 98.7864 99.0813 99.2499 99.6125 99.9083 100.6129 100.8297 101.0745 101.7975 102.0711 102.3567 102.4465 102.9481 103.0212 103.1313 103.4881 104.2077 105.4505 105.7859 105.9128 106.2643 106.4408 106.5733 106.8277 107.2162 107.7671 107.8162 108.3277 108.7046 108.9744 109.0319 109.3535 109.8140 110.4265 110.5856 111.0286 111.1520 111.5806 112.1126 112.6543 112.8154 113.6227 113.7962 114.0469 114.0981 114.4011 114.7799 115.2268 115.4975 115.8068 116.1537 116.2584 117.5779 118.1948 118.5151 118.9051 119.0415 119.4189 119.4806 119.9283 120.0854 120.5973 120.6772 121.0359 121.5075 121.7736 121.9059 122.3193 122.8781 123.8912 124.5016 125.2328 125.6533 125.8580 126.5751 126.8131 127.6616 128.0552 128.5951 129.1638 129.5287 129.9884 130.6384 131.1076 131.1680 131.8165 131.8688 133.0119 133.5774 134.0431 134.4180 134.7352 135.5703 135.6584 135.9567 136.7659 137.4034 138.4735 138.5731 139.0792 139.6691 140.2281 140.4038 140.7657 141.2194 142.2608 142.7271 142.8987 143.9891 144.4197 144.6459 145.0057 145.3835 145.7312 147.1180 147.2717 147.7018 148.7467 148.9044 149.0624 149.4042 149.5741 150.9482 151.2115 151.4541 151.5379 152.0407 152.4988 152.9998 153.0973 153.7979 154.0754 154.5115 154.9476 155.1138 155.7699 156.2006 156.6664 157.3902 157.5524 157.7654 158.5886 159.0497 159.5571 160.4458 160.7277 162.1998 164.1522 167.1477 168.3748 169.0104 172.4780 174.2016 176.8284 177.7002 178.3257 180.6839 181.2272 185.8349 185.9581 187.9330 192.5306 193.7345 195.4213 198.8902 205.5083 206.3021 619.7643 638.0845 638.7761 639.8648 642.3597 643.9371 645.8093 646.7254 901.2691 945.9088 945.9266 959.3234 1172.6448 1197.2777 1207.2908 3255.3504 -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 I O O N C C C C C C C C H H H H H H H H H H H H 0.296469 -0.323913 -0.560921 -0.233638 -0.119172 -0.107008 -0.024304 -0.278722 0.526981 0.011988 -0.365161 -0.009087 0.070262 0.078795 0.069315 0.060495 0.108339 0.089186 0.082189 0.091570 0.081327 0.180456 0.134248 0.140307 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 I O O N C C C C C C C C H H H H H H H H H H H H 24.7035 8.3239 8.5609 7.2336 6.1192 6.1070 6.0243 6.2787 5.4730 5.9880 6.3652 6.0091 0.9297 0.9212 0.9307 0.9395 0.8917 0.9108 0.9178 0.9084 0.9187 0.8195 0.8658 0.8597 25.0000 8.0000 8.0000 7.0000 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 0.2965 -0.3239 -0.5609 -0.2336 -0.1192 -0.1070 -0.0243 -0.2787 0.5270 0.0120 -0.3652 -0.0091 0.0703 0.0788 0.0693 0.0605 0.1083 0.0892 0.0822 0.0916 0.0813 0.1805 0.1342 0.1403 1.2175 2.0771 1.9344 3.2189 3.8716 3.9007 3.8407 3.9339 4.2760 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